This page lists papers that cite LAMMPS via either the recent 2022 Comp Phys Comm paper or the original 1995 J Comp Phys paper, both of which are discussed here.
This list is generated from the Thomson Reuters Web of Science bibliographic database. Most of the papers discuss simulation results generated with LAMMPS, but some describe other codes or algorithms and may only cite LAMMPS in passing.
If your paper is not listed here for some reason, feel free to send us the info. If the simulations in your paper produced cool pictures or animations, we'll be pleased to add them to the Pictures or Movies pages, if you send email to the developers.
Mechanical alloying and phase transition of immiscible Al/Zn system during high-pressure torsion, C Chen and AP Hua and JJ Yu and YL Chen and WX Ji and CH Qian, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 33, 3612-3624 (2023). (DOI: 10.1016/S1003-6326(23)66358-7) (abstract)
Effect of serrated grain boundary on tensile and creep properties of a precipitation strengthened high entropy alloy, JL Lee and PT Wang and KC Lo and PK Shen and NT Tsou and K Kakehi and H Murakami and CW Tsai and S Gorsse and AC Yeh, SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS, 24, 2158043 (2023). (DOI: 10.1080/14686996.2022.2158043) (abstract)
Determination of optimal potential parameters for the self-assembly of various lattice structures, JH Kim and S Cho, NANOCOMPOSITES, 9, 18-29 (2023). (DOI: 10.1080/20550324.2023.2170028) (abstract)
Molecular dynamics study on dynamic mechanical behaviour of FeCoCrCuNi high entropy alloy, Q Li and CL Jiang and Y Du, MATERIALS TECHNOLOGY, 38, 2200660 (2023). (DOI: 10.1080/10667857.2023.2200660) (abstract)
Calculation of Melting Temperature Using Nonequilibrium Thermodynamic Integration Methods, CT Nguyen and DT Ho and VH Ho and SY Kim, ADVANCED THEORY AND SIMULATIONS (2023). (DOI: 10.1002/adts.202300588) (abstract)
Integrated Ink Printing Paper Based Self-Powered Electrochemical Multimodal Biosensing (IFP-Multi) with ChatGPT-Bioelectronic Interface for Personalized Healthcare Management, CY Xiong and WH Dang and Q Yang and QS Zhou and MX Shen and QC Xiong and M An and X Jiang and YH Ni and XL Ji, ADVANCED SCIENCE (2023). (DOI: 10.1002/advs.202305962) (abstract)
Kinetically Stable and Highly Ordered Two-Dimensional CN2 Crystal Structures, K Nolkemper and M Antonietti and TD Kühne and SA Ghasemi, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 330-338 (2023). (DOI: 10.1021/acs.jpcc.3c03539) (abstract)
MD Simulation of Water Using a Rigid Body Description Requires a Small Time Step to Ensure Equipartition, DN Asthagiri and TL Beck, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 368-374 (2023). (DOI: 10.1021/acs.jctc.3c01153) (abstract)
pSPICA Force Field Extended for Proteins and Peptides, Y Miyazaki and W Shinoda, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64, 532-542 (2023). (DOI: 10.1021/acs.jcim.3c01611) (abstract)
Comparison of the Interaction and Structure of Lignin in Pure Systems and in Asphalt Media by Molecular Dynamics Simulations, G Rucker and LQ Zhang, BIOMACROMOLECULES, 25, 626-643 (2023). (DOI: 10.1021/acs.biomac.3c00776) (abstract)
Molecular dynamics investigation of the effects of thin periodic defective graphene on the interfacial thermal resistance at liquid-solid interfaces, ZW Jiang and M Shibahara, NUMERICAL HEAT TRANSFER PART A-APPLICATIONS (2023). (DOI: 10.1080/10407782.2023.2300355) (abstract)
Correlated Hybrid DNA Structures Explored by the oxDNA Model, YP Qiao and CL Ren, LANGMUIR, 40, 109-117 (2023). (DOI: 10.1021/acs.langmuir.3c02231) (abstract)
Strain induced electrochemical behaviors of ionic liquid electrolytes in an electrochemical double layer capacitor: Insights from molecular dynamics simulations, T Roy and S Goel and LT Costa and MM Titirici and GJ Offer and M Marinescu and HZ Wang, JOURNAL OF CHEMICAL PHYSICS, 159, 244308 (2023). (DOI: 10.1063/5.0166976) (abstract)
Unveiling the Influence of Ionic Liquid on the Interfacial Structure and Capacitive Performance of Water-in-Salt Electrolytes at Graphite Electrodes, HS Dhattarwal and HK Kashyap, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 536-542 (2023). (DOI: 10.1021/acs.jpcc.3c06538) (abstract)
Hydrogen irradiation-driven computational surface chemistry of lithium oxide and hydroxide, PS Krstic and S Dwivedi and ET Ostrowski and S Abe and A Maan and ACT van Duin and BE Koel, JOURNAL OF CHEMICAL PHYSICS, 159, 244703 (2023). (DOI: 10.1063/5.0177460) (abstract)
Direct measurement of the structural change associated with amorphous solidification using static scattering of coherent radiation, CF Petersen and P Harrowell, JOURNAL OF CHEMICAL PHYSICS, 159, 244506 (2023). (DOI: 10.1063/5.0177251) (abstract)
Coherent and incoherent phonon transport in periodic nitrogen-doped graphene, X Li and YG Liu and HX Li, JOURNAL OF APPLIED PHYSICS, 134, 244301 (2023). (DOI: 10.1063/5.0174005) (abstract)
Self-Organized States from Solutions of Active Ring Polymers in Bulk and under Confinement, JP Miranda and E Locatelli and C Valeriani, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1636-1645 (2023). (DOI: 10.1021/acs.jctc.3c00818) (abstract)
Molecular Design of Functional Polymers for Silica Scale Inhibition, M Kaneda and DP Dong and YA Chen and XW Zhang and YZ Xue and VS Bryantsev and M Elimelech and MJ Zhong, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 58, 871-882 (2023). (DOI: 10.1021/acs.est.3c06504) (abstract)
Origami Metamaterials Enable Low-Stress-Driven Giant Elastocaloric Effect, J Cai and B Yang and A Akbarzadeh, ACS NANO, 18, 894-908 (2023). (DOI: 10.1021/acsnano.3c09516) (abstract)
Molecular Simulation of Lithium Carbonate Reactive Vapor-Liquid Equilibria Using a Deep Potential Model, D Kussainova and AZ Panagiotopoulos, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 69, 204-214 (2023). (DOI: 10.1021/acs.jced.3c00580) (abstract)
Direct Visualization of Aluminum Particle Wetting on Carbon Using In Situ Laser Heating TEM, S Kumari and V Ortalan, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 508-515 (2023). (DOI: 10.1021/acs.jpcc.3c06492) (abstract)
Impact of crystalline orientation on Cu-Cu solid-state bonding behavior by molecular dynamics simulations, H Tatsumi and CR Kao and H Nishikawa, SCIENTIFIC REPORTS, 13, 23030 (2023). (DOI: 10.1038/s41598-023-50427-3) (abstract)
Self-Assembly of Star-Polyelectrolytes in Various Solution Conditions, JJ Zhang and B Li, MACROMOLECULES, 57, 396-408 (2023). (DOI: 10.1021/acs.macromol.3c01580) (abstract)
Tip Growth of Quasi-Metallic Bilayer Graphene Nanoribbons with Armchair Chirality, S Lou and B Lyu and JJ Chen and XL Zhou and WW Jiang and L Qiu and PY Shen and SQ Ma and ZC Zhang and YF Xie and ZH Wu and Y Chen and KQ Xu and Q Liang and K Watanabe and T Taniguchi and LD Xian and GY Zhang and WE Ouyang and F Ding and ZW Shi, NANO LETTERS, 24, 156-164 (2023). (DOI: 10.1021/acs.nanolett.3c03534) (abstract)
Hydrophilic and Apolar Hydration in Densely Grafted Cationic Brushes and Counterions with Large Mobilities, R Ishraaq and TS Akash and A Bera and S Das, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 381-392 (2023). (DOI: 10.1021/acs.jpcb.3c07520) (abstract)
Kinetics of hydrogen and vacancy diffusion in iron: A kinetic activation relaxation technique (k-ART) study, A Khosravi and J Song and N Mousseau, PHYSICAL REVIEW MATERIALS, 7, 123605 (2023). (DOI: 10.1103/PhysRevMaterials.7.123605) (abstract)
Pressure-induced one-dimensional oxygen ion diffusion channel in lead apatite, R He and HY Wu and XJ Qin and XJ Chen and ZC Zhong, PHYSICAL REVIEW B, 108, 224114 (2023). (DOI: 10.1103/PhysRevB.108.224114) (abstract)
Modeling single-molecule stretching experiments using statistical thermodynamics, MR Buche and JM Rimsza, PHYSICAL REVIEW E, 108, 064503 (2023). (DOI: 10.1103/PhysRevE.108.064503) (abstract)
Atomistic Mechanism of Friction-Force Independence on the Normal Load and Other Friction Laws for Dynamic Structural Superlubricity, NV Brilliantov and AA Tsukanov and AK Grebenko and AG Nasibulin and IA Ostanin, PHYSICAL REVIEW LETTERS, 131, 266201 (2023). (DOI: 10.1103/PhysRevLett.131.266201) (abstract)
Metal-Organic Framework Glass as a Functional Filler Enables Enhanced Performance of Solid-State Polymer Electrolytes for Lithium Metal Batteries, JW Ding and T Du and EH Thomsen and D Andresen and MR Fischer and AK Moller and AR Petersen and AK Pedersen and LR Jensen and SW Wang and MM Smedskjaer, ADVANCED SCIENCE (2023). (DOI: 10.1002/advs.202306698) (abstract)
Structural Properties of Cyclic Polyelectrolytes in a Dilute Good Solvent, A Grzyb and K Haydukivska and JS Klos and A Erbas and J Paturej, MACROMOLECULES, 57, 226-238 (2023). (DOI: 10.1021/acs.macromol.3c01981) (abstract)
Multi-stable straw-like carbon nanotubes for mechanical programmability at microscale, J Liu and Y Ma and WJ Ren and F Pan and S Guo and YL Chen and B Ding, INTERNATIONAL JOURNAL OF SMART AND NANO MATERIALS (2023). (DOI: 10.1080/19475411.2023.2296901) (abstract)
Plasticity in diamond nanoparticles: dislocations and amorphization during loading and dislocation multiplication during unloading, F Aquistapace and D Castillo-Castro and RI González and N Amigo and GG Vidable and DR Tramontina and FJ Valencia and EM Bringa, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-09223-7) (abstract)
Stability and Speciation of Hydrated Magnetite {111} Surfaces from Ab Initio Simulations with Relevance for Geochemical Redox Processes, AS Katheras and K Karalis and M Krack and AC Scheinost and SV Churakov, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 58, 935-946 (2023). (DOI: 10.1021/acs.est.3c07202) (abstract)
Auxetic polymer networks: The role of crosslinking, density, and disorder, A Ninarello and J Ruiz-Franco and E Zaccarelli, JOURNAL OF CHEMICAL PHYSICS, 159, 234902 (2023). (DOI: 10.1063/5.0178409) (abstract)
Finite-temperature screw dislocation core structures and dynamics in α-titanium, AW Liu and TQ Wen and J Han and DJ Srolovitz, NPJ COMPUTATIONAL MATERIALS, 9, 228 (2023). (DOI: 10.1038/s41524-023-01181-7) (abstract)
Substantial toughening by thick nanoscale amorphous intergranular films in nanocrystalline materials, YJ Huang and F Qin and KQ Dai and SH Chen and JJ Li and JJ Li, JOURNAL OF APPLIED PHYSICS, 134, 235101 (2023). (DOI: 10.1063/5.0174295) (abstract)
Modeling nuclear quantum effects on long-range electrostatics in nonuniform fluids, RC Remsing, JOURNAL OF CHEMICAL PHYSICS, 159, 234101 (2023). (DOI: 10.1063/5.0175808) (abstract)
Mode-coupling theory of lattice dynamics for classical and quantum crystals, A Castellano and JPA Batista and MJ Verstraete, JOURNAL OF CHEMICAL PHYSICS, 159, 234501 (2023). (DOI: 10.1063/5.0174255) (abstract)
Natural aging and vacancy trapping in Al-6xxx, ACP Jain and M Ceriotti and WA Curtin, JOURNAL OF MATERIALS RESEARCH (2023). (DOI: 10.1557/s43578-023-01245-w) (abstract)
Microstructure and magnetization evolution in bcc iron via direct first-principles predictions of radiation effects, E Mansouri and P Olsson, PHYSICAL REVIEW MATERIALS, 7, 123604 (2023). (DOI: 10.1103/PhysRevMaterials.7.123604) (abstract)
Computational Modeling of Hydrated Polyamine-Based Anion Exchange Membranes via Molecular Dynamics Simulation, E Tomasino and B Mukherjee and VD Neelalochana and P Scardi and N Ataollahi, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 623-634 (2023). (DOI: 10.1021/acs.jpcc.3c07118) (abstract)
Nanotube Slidetronics, W Cao and M Urbakh and O Hod, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 9-14 (2023). (DOI: 10.1021/acs.jpclett.3c02681) (abstract)
Analyzing the Li-Al-O Interphase of Atomic Layer-Deposited Al2O3 Films on Layered Oxide Cathodes Using Atomistic Simulations, JA Nguyen and A Becker and K Kanhaiya and H Heinz and AW Weimer, ACS APPLIED MATERIALS & INTERFACES, 16, 1861-1875 (2023). (DOI: 10.1021/acsami.3c15080) (abstract)
Development of NaCl-MgCl2-CaCl2 Ternary Salt for High-Temperature Thermal Energy Storage Using Machine Learning, WH Dong and HQ Tian and WG Zhang and JJ Zhou and XC Pang, ACS APPLIED MATERIALS & INTERFACES, 16, 530-539 (2023). (DOI: 10.1021/acsami.3c13412) (abstract)
Reversible-to-irreversible transition of colloidal polycrystals under cyclic athermal quasistatic deformation, Khushika and L Laurson and PK Jana, PHYSICAL REVIEW E, 108, 064612 (2023). (DOI: 10.1103/PhysRevE.108.064612) (abstract)
Phononic dynamics in sliding friction, Y Tao and ZY Wei and Y Dong and ZQ Duan and YJ Kan and Y Zhang and YF Chen, PHYSICAL REVIEW B, 108, 214313 (2023). (DOI: 10.1103/PhysRevB.108.214313) (abstract)
Programmable oscillation of C60 inside carbon nanotubes subjected to strain gradient, M Vaezi, JOURNAL OF APPLIED PHYSICS, 134, 234301 (2023). (DOI: 10.1063/5.0180180) (abstract)
Effect of chemical short-range ordering on thermodynamics, structure, and dynamics of ZrCu-based metallic glass-forming liquids, KG Soni and JP Anadani and KN Lad, JOURNAL OF APPLIED PHYSICS, 134, 235103 (2023). (DOI: 10.1063/5.0169819) (abstract)
Inhaled SARS-CoV-2 vaccine for single-dose dry powder aerosol immunization, T Ye and ZG Jiao and X Li and ZL He and YY Li and FM Yang and X Zhao and YC Wang and WJ Huang and M Qin and YM Feng and YF Qiu and WH Yang and LF Hu and YL Hu and Y Zhai and ER Wang and D Yu and S Wang and H Yue and YS Wang and HL Wang and L Zhu and GH Ma and W Wei, NATURE, 624, 630-+ (2023). (DOI: 10.1038/s41586-023-06809-8) (abstract)
Freezing of water confined between calcium-silicate-hydrate layers: a coarse-grained molecular dynamics study, ZY Wang and R Yu and ZC Yu and Y Feng and EL Dong, JOURNAL OF SUSTAINABLE CEMENT-BASED MATERIALS (2023). (DOI: 10.1080/21650373.2023.2297381) (abstract)
Predicting the Raman Spectra of Liquid Water with a Monomer-Field Model, RA Lacour and JP Heindel and T Head-Gordon, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 11742-11749 (2023). (DOI: 10.1021/acs.jpclett.3c02873) (abstract)
Assessing the invasive potential of different source populations of ragweed (Ambrosia artemisiifolia L.) through genomically informed species distribution modelling, AR Putra and KA Hodgins and A Fournier- Level, EVOLUTIONARY APPLICATIONS (2023). (DOI: 10.1111/eva.13632) (abstract)
Developing an Implicit Solvation Machine Learning Model for Molecular Simulations of Ionic Media, A Coste and E Slejko and J Zavadlav and M Praprotnik, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 411-420 (2023). (DOI: 10.1021/acs.jctc.3c00984) (abstract)
Microstructure determination of PdRu immiscible alloys based on electron-pair distribution function and local elemental segregation, Z Hu and H Li and WB Zhao and W Zhou and S Hu, CELL REPORTS PHYSICAL SCIENCE, 4, 101713 (2023). (DOI: 10.1016/j.xcrp.2023.101713) (abstract)
Ultrahigh Oxygen Ion Mobility in Ferroelectric Hafnia, LY Ma and J Wu and TY Zhu and YW Huang and QY Lu and S Liu, PHYSICAL REVIEW LETTERS, 131, 256801 (2023). (DOI: 10.1103/PhysRevLett.131.256801) (abstract)
Nanofibrous Membranes from Catalytic Arene-Norbornene Annulation (CANAL)-Based Polymers for Scavenging Organic Micropollutants, MA Abdulhamid and F Topuz and DG Oldal and T Holtzl and G Szekely, ACS APPLIED POLYMER MATERIALS (2023). (DOI: 10.1021/acsapm.3c02561) (abstract)
Deep Charge: Deep learning model of electron density from a one-shot functional calculation, TYZ Lv and ZC Zhong and YH Liang and F Li and J Huang and RK Zheng, PHYSICAL REVIEW B, 108, 235159 (2023). (DOI: 10.1103/PhysRevB.108.235159) (abstract)
RNA-mediated symmetry breaking enables singular olfactory receptor choice, AD Pourmorady and EV Bashkirova and AM Chiariello and H Belagzhal and A Kodra and R Duffié and J Kahiapo and K Monahan and J Pulupa and I Schieren and A Osterhoudt and J Dekker and M Nicodemi and S Lomvardas, NATURE (2023). (DOI: 10.1038/s41586-023-06845-4) (abstract)
Regulation of thermal conductivity of bilayer graphene nanoribbon through interlayer covalent bond and tensile strain, YL Li and L Zhe and SY Li and RL Zhang, ACTA PHYSICA SINICA, 72, 243101 (2023). (DOI: 10.7498/aps.72.20231230) (abstract)
Anomalous Water Wetting on a Hydrophilic Substrate under a High Electric Field, QH Xu and YT Shen and C Zhang and RL Xu and QF Gu and HZ Guo and S Meng, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 11735-11741 (2023). (DOI: 10.1021/acs.jpclett.3c03104) (abstract)
Predicting Ion Diffusion from the Shape of Potential Energy Landscapes, H Gustafsson and M Kozdra and B Smit and S Barthel and A Mace, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 18-29 (2023). (DOI: 10.1021/acs.jctc.3c01005) (abstract)
Reactive Simulations of Silica Functionalization with Aromatic Hydrocarbons, SR Garcia and YS Zholdassov and AB Braunschweig and A Martini, LANGMUIR, 40, 561-567 (2023). (DOI: 10.1021/acs.langmuir.3c02785) (abstract)
Molecular Dynamics Simulations of Calcite Fracture in Water, QY Wang and J Rimsza and JA Harvey and P Newell and M Grünwald and AG Ilgen, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 375-383 (2023). (DOI: 10.1021/acs.jpcc.3c05702) (abstract)
Modulation of interface modes for resonance-induced enhancement of the interfacial thermal conductance in pillar-based Si/Ge nanowires, YZ Liu and YN Liu and JC Yue and L Xiong and LL Nian and SQ Hu, PHYSICAL REVIEW B, 108, 235426 (2023). (DOI: 10.1103/PhysRevB.108.235426) (abstract)
Thermophysical properties and atomic structure of liquid Zr-Nb alloys investigated by electrostatic levitation and molecular dynamics simulation, DD Zuo and J Chang and Q Wang and HP Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 505903 (2023). (DOI: 10.1088/1361-648X/acf5bc) (abstract)
Effect of grain boundaries, cure, and temperature on the thermomechanical properties of epoxy/graphene composites, QY Ding and N Ding and XF Chen and WY Guo and F Zaïri, POLYMER COMPOSITES (2023). (DOI: 10.1002/pc.27998) (abstract)
Peridynamic assessment of mechanical and thermal characteristics of a defected PMMA/HA composite beam, S Akhlaghi-Fard and KH Safari and MM Mashhadi, JOURNAL OF APPLIED POLYMER SCIENCE (2023). (DOI: 10.1002/app.55062) (abstract)
Effect of heat treatment paths on the aging and rejuvenation of metallic glasses, SY Yuan and AY Liang and C Liu and L Tian and N Mousseau and PS Branicio, PHYSICAL REVIEW MATERIALS, 7, 123603 (2023). (DOI: 10.1103/PhysRevMaterials.7.123603) (abstract)
Close-Packed Ices in Nanopores, K Mochizuki and Y Adachi and K Koga, ACS NANO, 18, 347-354 (2023). (DOI: 10.1021/acsnano.3c07084) (abstract)
Hydrophobically gated memristive nanopores for neuromorphic applications, G Paulo and K Sun and G Di Muccio and A Gubbiotti and BM della Rocca and J Geng and G Maglia and M Chinappi and A Giacomello, NATURE COMMUNICATIONS, 14, 8390 (2023). (DOI: 10.1038/s41467-023-44019-y) (abstract)
Computational Prediction of Coiled-Coil Protein Gelation Dynamics and Structure, D Britton and LF Christians and CL Liu and J Legocki and YX Xiao and M Meleties and L Yang and M Cammer and SH Jia and ZH Zhang and F Mahmoudinobar and Z Kowalski and PD Renfrew and R Bonneau and DJ Pochan and AJ Pak and JK Montclare, BIOMACROMOLECULES, 25, 258-271 (2023). (DOI: 10.1021/acs.biomac.3c00968) (abstract)
Synthesis and Characterization of the New Li1+x Al1+x Si1-x O4 (x=0-0.25) Solid Electrolyte for Lithium-Ion Batteries, JG Ryu and R Balasubramaniam and V Aravindan and S Park and SJ Cho and YS Lee, ACS APPLIED MATERIALS & INTERFACES, 16, 761-771 (2023). (DOI: 10.1021/acsami.3c15221) (abstract)
Kibble-Zurek scaling of nonequilibrium phase transition in barium titanate, N Baradwaj and A Krishnamoorthy and KI Nomura and A Nakano and RK Kalia and P Vashishta, APPLIED PHYSICS LETTERS, 123, 252901 (2023). (DOI: 10.1063/5.0176312) (abstract)
Giant twist-angle dependence of thermal conductivity in bilayer graphene originating from strong interlayer coupling, HF Feng and B Liu and ZX Guo, PHYSICAL REVIEW B, 108, L241405 (2023). (DOI: 10.1103/PhysRevB.108.L241405) (abstract)
Chemical Potential of a Flexible Polymer Liquid in a Coarse-Grained Representation, M Dinpajooh and J Millis and JP Donley and MG Guenza, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 1275-1288 (2023). (DOI: 10.1021/acs.jpcb.3c06795) (abstract)
Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles, AR Tan and S Urata and S Goldman and JCB Dietschreit and R Gómez-Bombarelli, NPJ COMPUTATIONAL MATERIALS, 9, 225 (2023). (DOI: 10.1038/s41524-023-01180-8) (abstract)
The innate interfacial elastic strain field of a transformable B2 precipitate embedded in an amorphous matrix, XL Fu and YJ Lin and MX Zhu and K Wang and JQ Wu and X Tong and WL Song and MJ Tan and YZ Yang and J Shen and G Wang and CH Shek and RO Ritchie, NPJ COMPUTATIONAL MATERIALS, 9, 226 (2023). (DOI: 10.1038/s41524-023-01182-6) (abstract)
Feasible Molecular Dynamics Simulation and Consistency of Critical Carbon Dioxide Thermophysical Properties, LX Yi, ACS OMEGA, 9, 811-816 (2023). (DOI: 10.1021/acsomega.3c06752) (abstract)
Cracking polymer coatings of paper-like surfaces: Control via block structure and, K Hasheminejad and A Scacchi and SJ Nikkhah and M Sammalkorpi, APPLIED SURFACE SCIENCE, 640, 158324 (2023). (DOI: 10.23729/63ca8eab-1ab9-4197-acea-f5c811954ce4) (abstract)
Many-body potential for simulating the self-assembly of polymer-grafted nanoparticles in a polymer matrix, YL Zhou and SL Bore and AR Tao and F Paesani and G Arya, NPJ COMPUTATIONAL MATERIALS, 9, 224 (2023). (DOI: 10.1038/s41524-023-01166-6) (abstract)
Friction and wear study of metallic contacts under dry sliding conditions: A molecular dynamics simulation-based approach, S Kumar and A Rajput and SK Paul and M Tiwari and DK Prajapati, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART J-JOURNAL OF ENGINEERING TRIBOLOGY (2023). (DOI: 10.1177/13506501231220076) (abstract)
Correlating Young's Modulus with High Thermal Conductivity in Organic Conjugated Small Molecules, JH Zeng and T Liang and JJ Zhang and DQ Liu and S Li and XH Lu and M Han and YM Yao and JB Xu and R Sun and LJ Li, SMALL (2023). (DOI: 10.1002/smll.202309338) (abstract)
An elastomer with ultrahigh strain-induced crystallization, CM Hartquist and ST Lin and JH Zhang and S Wang and M Rubinstein and XH Zhao, SCIENCE ADVANCES, 9, eadj0411 (2023). (DOI: 10.1126/sciadv.adj0411) (abstract)
Anomalous Concentration Dependence of Viscosity: Hidden Role of Cross- Correlations in Aqueous Electrolyte Solutions, S Kumar and B Bagchi, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 11031-11044 (2023). (DOI: 10.1021/acs.jpcb.3c05117) (abstract)
Evaluating shock sensitivity and decomposition of energetic materials by ReaxFF molecular dynamics, J Jiang and QY Xia and SY Xu and FQ Zhao and XH Ju, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-09179-8) (abstract)
Theoretical Study of Microgel Functional Groups' Mobility, AV Sergeev and VY Rudyak and EY Kozhunova and AV Chertovich and AR Khokhlov, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 11083-11090 (2023). (DOI: 10.1021/acs.jpcb.3c06599) (abstract)
Shear banding in monodisperse polymer melt, F Peng and RK Cao and C Nie and TY Xu and LB Li, JOURNAL OF CHEMICAL PHYSICS, 159, 224902 (2023). (DOI: 10.1063/5.0178170) (abstract)
Can a coarse-grained water model capture the key physical features of the hydrophobic effect?, K Ghosh and TD Loose and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 159, 224105 (2023). (DOI: 10.1063/5.0176716) (abstract)
Disclosing the Interfacial Electrolyte Structure of Na-Insertion Electrode Materials: Origins of the Desolvation Phenomenon, K Goloviznina and E Bendadesse and O Sel and JM Tarascon and M Salanne, ACS APPLIED MATERIALS & INTERFACES, 15, 59380-59388 (2023). (DOI: 10.1021/acsami.3c12815) (abstract)
Exploring mechanical properties and failure mechanisms of aramid and PBO crystals through molecular dynamics simulations, HL Yang and M Zhou and B Li and HW Pei and YW Sun and ZY Lu and ZY Sun, JOURNAL OF CHEMICAL PHYSICS, 159, 224901 (2023). (DOI: 10.1063/5.0175010) (abstract)
A consistent comparison of lattice thermal conductivities and phonon properties of single layer and bilayer graphene systems, K Abhikeern and A Singh, JOURNAL OF APPLIED PHYSICS, 134, 224305 (2023). (DOI: 10.1063/5.0180141) (abstract)
Surfactant-Aided Stabilization of Individual Carbon Nanotubes in Water around the Critical Micelle Concentration, P Wang and RP Misra and CY Zhang and D Blankschtein and YH Wang, LANGMUIR, 40, 159-169 (2023). (DOI: 10.1021/acs.langmuir.3c02296) (abstract)
Large-scale molecular dynamics simulations of bubble collapse in water: Effects of system size, water model, and nitrogen, JL Chen and JL Prelesnik and BY Liang and YZS Sun and M Bhatt and C Knight and K Mahesh and JI Siepmann, JOURNAL OF CHEMICAL PHYSICS, 159, 224505 (2023). (DOI: 10.1063/5.0181781) (abstract)
Bioinspired, heredity-derived hierarchical bulk multifunctional copper alloys, PJ Shi and Z Shen and HG Wang and Z Li and YJ Gu and Y Li and J Yan and ZZ Lin and MY Wang and YP Yang and CY Ling and B Ding and N Min and JC Peng and JH Luan and TS Liu and WL Ren and ZS Lei and YT Zhou and Y Liu and NN Liang and PAV Aken and Y Ren and YB Zhong and C Liu and HJ Gao and YT Zhu, MATERIALS TODAY, 71, 22-37 (2023). (DOI: 10.1016/j.mattod.2023.11.003) (abstract)
Using Metadynamics to Reveal Extractant Conformational Free Energy Landscapes, XY Wang and MJ Servis, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 263-272 (2023). (DOI: 10.1021/acs.jpcb.3c06637) (abstract)
Data Efficient and Stability Indicated Sampling for Developing Reactive Machine Learning Potential to Achieve Ultralong Simulation in Lithium- Metal Batteries, LK Xu and W Shao and HS Jin and Q Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 24106-24117 (2023). (DOI: 10.1021/acs.jpcc.3c05522) (abstract)
Disentangling Cation and Anion Dynamics in Li3PS4 Solid Electrolytes, FN Forrester and JA Quirk and T Famprikis and JA Dawson, CHEMISTRY OF MATERIALS, 34, 10561-10571 (2023). (DOI: 10.1021/acs.chemmater.2c02637) (abstract)
Diffuson-Dominated and Ultra Defect-Tolerant Two-Channel Thermal Transport in Hybrid Halide Perovskites, ZL Cai and SC Lin and MR Ahmadian-Yazdi and CY Zhao, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202307648) (abstract)
Ultralow Lattice Thermal Transport and Considerable Wave-like Phonon Tunneling in Chalcogenide Perovskite BaZrS3, Y Wu and Y Chen and ZX Fang and YM Ding and QQ Li and K Xue and HZ Shao and H Zhang and LJ Zhou, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 11465-11473 (2023). (DOI: 10.1021/acs.jpclett.3c02940) (abstract)
Quantifying the Relevance of Long-Range Forces for Crystal Nucleation in Water, RJ Zhao and ZY Zou and JD Weeks and P Tiwary, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 9093-9101 (2023). (DOI: 10.1021/acs.jctc.3c01120) (abstract)
Derived Coarse-Grained Potentials for Semicrystalline Polymers with a Blended Multistate Iterative Boltzmann Inversion Method, O Eghlidos and J Oswald, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 9445-9456 (2023). (DOI: 10.1021/acs.jctc.3c00935) (abstract)
Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties, G Prampolini and A Andersen and BI Poulter and M Khalil and N Govind and E Biasin and M Pastore, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1306-1323 (2023). (DOI: 10.1021/acs.jctc.3c01084) (abstract)
Microstructural mechanisms of hysteresis and transformation width in NiTi alloy from molecular dynamics simulations, G Plummer and M Mendelev and O Benafan and JW Lawson, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 495404 (2023). (DOI: 10.1088/1361-648X/acf6a3) (abstract)
Machine learning molecular dynamics simulation of CO-driven formation of Cu clusters on the Cu(111) surface, HH Halim and R Ueda and Y Morikawa, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 495001 (2023). (DOI: 10.1088/1361-648X/acf2d8) (abstract)
An empirical potential for simulating hydrogen isotope retention in highly irradiated tungsten, DR Mason and D Nguyen-Manh and VW Lindblad and FG Granberg and MY Lavrentiev, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 495901 (2023). (DOI: 10.1088/1361-648X/acf25f) (abstract)
Thermodynamics of Water and Ice from a Fast and Scalable First- Principles Neuroevolution Potential, ZK Chen and ML Berrens and KT Chan and ZY Fan and D Donadio, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 69, 128-140 (2023). (DOI: 10.1021/acs.jced.3c00561) (abstract)
Development of Poly(vinylpyrrolidone)-co-poly(cyclohexyl vinyl ether) as Kinetic Hydrate Inhibitors through Molecular Simulation and Experiment, LW Cheng and YF Li and JL Cui and B Liu and GJ Chen, ENERGY & FUELS, 37, 19513-19525 (2023). (DOI: 10.1021/acs.energyfuels.3c03716) (abstract)
Engineering the fracture resistance of 2H-transition metal dichalcogenides using vacancies: An in-silico investigation based on HRTEM images, H Nguyen and X Zhang and JG Wen and X Zhang and PM Ajayan and HD Espinosa, MATERIALS TODAY, 70, 17-32 (2023). (DOI: 10.1016/j.mattod.2023.10.002) (abstract)
Carbon Nanotube-Directed 7 GPa Heterocyclic Aramid Fiber and Its Application in Artificial Muscles, D Yan and JJ Luo and SJ Wang and XC Han and XD Lei and K Jiao and XQ Wu and L Qian and XS Zhang and XX Zhao and JT Di and Z Zhang and ZF Gao and J Zhang, ADVANCED MATERIALS (2023). (DOI: 10.1002/adma.202306129) (abstract)
Light-Augmented Multi-ion Interaction in MXene Membrane for Simultaneous Water Treatment and Osmotic Power Generation, JX Xia and HF Gao and SF Pan and T Huang and L Zhang and KY Sui and J Gao and XL Liu and L Jiang, ACS NANO, 17, 25269-25278 (2023). (DOI: 10.1021/acsnano.3c08487) (abstract)
Surface Morphologies of Polyzwitterionic Brushes Induced by Electrostatic Strength and Counterion Valence, QH Hao and F Yang and C Qing and HG Tan, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 44, 20230279 (2023). (DOI: 10.7503/cjcu20230279) (abstract)
Enhancing the impact property of high-entropy alloys with graphene layers: a molecular dynamics study, QX Pei and WH Li and ZH Aitken and P Liu and YW Zhang, JOURNAL OF MATERIALS SCIENCE, 58, 18105-18119 (2023). (DOI: 10.1007/s10853-023-09173-0) (abstract)
Atomistic fracture in bcc iron revealed by active learning of Gaussian approximation potential, L Zhang and G Csányi and E van der Giessen and F Maresca, NPJ COMPUTATIONAL MATERIALS, 9, 217 (2023). (DOI: 10.1038/s41524-023-01174-6) (abstract)
Spontaneous Transition of Spherical Coacervate to Vesicle-Like Compartment, H Choi and Y Hong and S Najafi and SY Kim and JE Shea and DS Hwang and YS Choi, ADVANCED SCIENCE (2023). (DOI: 10.1002/advs.202305978) (abstract)
Computational approach for investigating nanoscale interfacial ice adhesion trends, A Vincent and M Pervier and H Pervier and D Nalianda, RSC ADVANCES, 13, 36088-36097 (2023). (DOI: 10.1039/d3ra04854c) (abstract)
Machine-learned interatomic potentials: Recent developments and prospective applications, V Eyert and J Wormald and WA Curtin and E Wimmer, JOURNAL OF MATERIALS RESEARCH (2023). (DOI: 10.1557/s43578-023-01239-8) (abstract)
Assessment of GAFF and OPLS Force Fields for Urea: Crystal and Aqueous Solution Properties, S Anker and D McKechnie and P Mulheran and J Sefcik and K Johnston, CRYSTAL GROWTH & DESIGN, 24, 143-158 (2023). (DOI: 10.1021/acs.cgd.3c00785) (abstract)
Neural Network Approach for a Rapid Prediction of Metal-Supported Borophene Properties, P Mignon and AR Allouche and NR Innis and C Bousige, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 27857-27866 (2023). (DOI: 10.1021/jacs.3c11549) (abstract)
Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride, ZC Feng and ZK Lei and YP Yao and JX Liu and BZ Wu and WE Ouyang, LANGMUIR, 39, 18198-18207 (2023). (DOI: 10.1021/acs.langmuir.3c01612) (abstract)
Coarse-Graining and Forecasting Atomic Material Simulations with Descriptors, TD Swinburne, PHYSICAL REVIEW LETTERS, 131, 236101 (2023). (DOI: 10.1103/PhysRevLett.131.236101) (abstract)
Coherent and semicoherent α/β interfaces in titanium: structure, thermodynamics, migration, SQ Wang and TQ Wen and J Han and DJ Srolovitz, NPJ COMPUTATIONAL MATERIALS, 9, 216 (2023). (DOI: 10.1038/s41524-023-01170-w) (abstract)
Ionic Liquids: An Ideal Solvent for Tuning the UCST Phase Behavior of Polymer Gels, L Chen and CJ Lin and C Zhao and XZ Duan and TY Zhao and MJ Liu, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10903-10911 (2023). (DOI: 10.1021/acs.jpcb.3c05811) (abstract)
Toward a Unified Description of the Electrostatic Assembly of Microgels and Nanoparticles, F Brasili and G Del Monte and A Capocefalo and E Chauveau and E Buratti and S Casciardi and D Truzzolillo and S Sennato and E Zaccarelli, ACS APPLIED MATERIALS & INTERFACES, 15, 58770-58783 (2023). (DOI: 10.1021/acsami.3c14608) (abstract)
Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry, WA Kopp and C Huang and YQ Zhao and PY Yu and F Schmalz and L Krep and K Leonhard, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 10681-10692 (2023). (DOI: 10.1021/acs.jpca.3c05253) (abstract)
Introduction of Metal Coordination Bonds into Conjugated Polymers to Increase Carrier Mobility and Stretchability, R Chen and Y Zhou and JC Zhao and YD Liu and T Zhang and XY Liu and JH Li and HX Li and YT Liu and ZY Sun and XZ Duan and WH Zhang and YC Han, MACROMOLECULES, 56, 10067-10081 (2023). (DOI: 10.1021/acs.macromol.3c01693) (abstract)
The prediction of dynamical quantities in granular avalanches based on graph neural networks, L Zhang and JF Chen and H Zhang and D Huang, JOURNAL OF CHEMICAL PHYSICS, 159, 214901 (2023). (DOI: 10.1063/5.0172022) (abstract)
Thawed matrix method for computing local mechanical properties of amorphous solids, J Rottler and C Ruscher and P Sollich, JOURNAL OF CHEMICAL PHYSICS, 159, 214501 (2023). (DOI: 10.1063/5.0167877) (abstract)
Non-equilibrium molecular dynamics of steady-state fluid transport through a 2D membrane driven by a concentration gradient, DJ Rankin and DM Huang, JOURNAL OF CHEMICAL PHYSICS, 159, 214705 (2023). (DOI: 10.1063/5.0178576) (abstract)
The influence of lead on mechanical properties of BCC and FCC iron from a constructed bond-order potential, DK Peng and JL Hu and YC Jiang and L Sun and HR Gong and LY Yang and CP Liang, EUROPEAN PHYSICAL JOURNAL PLUS, 138, 1082 (2023). (DOI: 10.1140/epjp/s13360-023-04668-w) (abstract)
Plasma Treatment for Achieving Oxygen Substitution in Layered MoS2 and the Room-Temperature Mid-Infrared (10 μm) Photoresponse, JH Wu and SS Li and XM Wang and Y Huang and YF Huang and HJ Chen and J Chen and JC She and SZ Deng, ACS APPLIED MATERIALS & INTERFACES, 15, 58556-58565 (2023). (DOI: 10.1021/acsami.3c11962) (abstract)
Influence of Atomic Relaxations on the Moire Flat Band Wave Functions in Antiparallel Twisted Bilayer WS2, L Molino and L Aggarwal and I Maity and R Plumadore and J Lischner and A Luican-Mayer, NANO LETTERS, 23, 11778-11784 (2023). (DOI: 10.1021/acs.nanolett.3c03735) (abstract)
Mesoscopic Modeling and Experimental Validation of Thermal and Mechanical Properties of Polypropylene Nanocomposites Reinforced By Graphene-Based Fillers, A Muhammad and R Srivastava and N Koutroumanis and D Semitekolos and E Chiavazzo and PN Pappas and C Galiotis and P Asinari and CA Charitidis and M Fasano, MACROMOLECULES, 56, 9969-9982 (2023). (DOI: 10.1021/acs.macromol.3c01529) (abstract)
In Situ TEM Characterization and Modulation for Phase Engineering of Nanomaterials, Y Han and LQ Wang and K Cao and JZ Zhou and YX Zhu and Y Hou and Y Lu, CHEMICAL REVIEWS, 123, 14119-14184 (2023). (DOI: 10.1021/acs.chemrev.3c00510) (abstract)
Accelerated Scheme to Predict Ring-Opening Polymerization Enthalpy: Simulation-Experimental Data Fusion and Multitask Machine Learning, A Toland and H Tran and LH Chen and YH Li and C Zhang and W Gutekunst and R Ramprasad, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 10709-10716 (2023). (DOI: 10.1021/acs.jpca.3c05870) (abstract)
Understanding Deformation Behavior in Sintered Fe36Ni Alloy Through Nanoindentation Experiments and Molecular Dynamics Simulation, SK Sahni and S Bhowmick and A Upadhyaya, ADVANCED ENGINEERING MATERIALS (2023). (DOI: 10.1002/adem.202301460) (abstract)
Oxidation-induced superelasticity in metallic glass nanotubes, FC Li and ZB Zhang and HR Liu and WQ Zhu and TY Wang and M Park and JY Zhang and N Boenninghoff and XB Feng and HT Zhang and JH Luan and JG Wang and XD Liu and TH Chang and JP Chu and Y Lu and YH Liu and PF Guan and Y Yang, NATURE MATERIALS (2023). (DOI: 10.1038/s41563-023-01733-8) (abstract)
Revealing the deformation mechanisms of ⟨110⟩ symmetric tilt grain boundaries in CoCrNi medium-entropy alloy, DP Hua and Q Zhou and YR Shi and S Li and K Hua and HF Wang and SZ Li and WM Liu, INTERNATIONAL JOURNAL OF PLASTICITY, 171, 103832 (2023). (DOI: 10.1016/j.ijplas.2023.103832) (abstract)
Engineering Vacancies for the Creation of Antisite Defects in Chemical Vapor Deposition Grown Monolayer MoS2 and WS2 via Proton Irradiation, B Ozden and TY Zhang and MZ Liu and A Fest and DA Pearson and E Khan and S Uprety and JE Razon and J Cherry and K Fujisawa and H Liu and N Perea-López and K Wang and T Isaacs-Smith and M Park and M Terrones, ACS NANO, 17, 25101-25117 (2023). (DOI: 10.1021/acsnano.3c07752) (abstract)
Enzymatic metabolons dramatically enhance metabolic fluxes of low- efficiency biochemical reactions, S Ranganathan and JL Liu and E Shakhnovich, BIOPHYSICAL JOURNAL, 122, 4555-4566 (2023). (DOI: 10.1016/j.bpj.2023.10.033) (abstract)
Diffusion and Coalescence of Phosphorene Monovacancies Studied Using High-Dimensional Neural Network Potentials, L Kyvala and A Angeletti and C Franchini and C Dellago, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 23743-23751 (2023). (DOI: 10.1021/acs.jpcc.3c05713) (abstract)
Phononic thermal conduction and thermal regulation in low-dimensional micro-nano scale systems: Nonequilibrium statistical physics problems from chip heat dissipation, TL Luo and YF Ding and BJ Wei and JY Du and XY Shen and GM Zhu and BW Li, ACTA PHYSICA SINICA, 72, 234401 (2023). (DOI: 10.7498/aps.72.20231546) (abstract)
Machine-Learning-Assisted Investigation of the Diffusion of Hydrogen in Brine by Performing Molecular Dynamics Simulation, SH Bhimineni and TH Zhou and S Mahmoodpour and M Singh and W Li and S Bag and I Sass and F Müller-Plathe, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 21385-21396 (2023). (DOI: 10.1021/acs.iecr.3c01957) (abstract)
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Impact of Molecular-level Structural Disruption on Relaxation Dynamics of Polymers with End-on and Side-on Liquid Crystal Moieties, D Becerra and Y Xu and X Wang and LM Hall, ACS NANO, 17, 24790-24801 (2023). (DOI: 10.1021/acsnano.3c05354) (abstract)
Adjustable gas adsorption and desorption via a self-shrinking nanoscroll, J Wan and K Cai and YY Kang and YJ Luo and QH Qin, APPLIED PHYSICS LETTERS, 123, 233501 (2023). (DOI: 10.1063/5.0175953) (abstract)
Nanoscale Meniscus Dynamics in Evaporating Thin Films: Insights from Molecular Dynamics Simulations, M Ozsipahi and A Beskok, LANGMUIR, 39, 18499-18508 (2023). (DOI: 10.1021/acs.langmuir.3c02830) (abstract)
Comparing theoretical predictions of radiation-free velocities of edge dislocations to molecular dynamics simulations, DN Blaschke and T Duong and MJ Demkowicz, PHYSICAL REVIEW B, 108, 224102 (2023). (DOI: 10.1103/PhysRevB.108.224102) (abstract)
Registry-dependent potential energy and lattice corrugation of twisted bilayer graphene from quantum Monte Carlo, K Krongchon and T Rakib and S Pathak and E Ertekin and HT Johnson and LK Wagner, PHYSICAL REVIEW B, 108, 235403 (2023). (DOI: 10.1103/PhysRevB.108.235403) (abstract)
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The mechanical properties of TCP phase of rapidly cooled molybdenum, MS Fu and Q Zheng and AG Bu and Z Tian and Q Xie, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 7946-7956 (2023). (DOI: 10.1016/j.jmrt.2023.11.240) (abstract)
A quantitative insight into strain hardening behavior of typical Hadfield steel under dynamic load, JH Zhao and GQ Li and SB Lu and XH Zhang and C Chang and KW Zhang and LF Ma, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 8050-8061 (2023). (DOI: 10.1016/j.jmrt.2023.11.223) (abstract)
A molecular dynamics study on the Mie-Gruneisen equation-of-state and high strain-rate behavior of equiatomic CoCrFeMnNi, JA Stewart and JK Startt and R Dingreville, MATERIALS RESEARCH LETTERS, 11, 1055-1062 (2023). (DOI: 10.1080/21663831.2023.2280635) (abstract)
Trilayer Moiré Superlattices of MoS2 as a Simulator for the Ionic Hubbard Model on Honeycomb Lattice, HZ Zhong and ZX Su and J Kang, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202311814) (abstract)
MatGPT: A Vane of Materials Informatics from Past, Present, to Future, ZL Wang and A Chen and KH Tao and YQ Han and JJ Li, ADVANCED MATERIALS (2023). (DOI: 10.1002/adma.202306733) (abstract)
Multi-step nucleation pathway of C-S-H during cement hydration from atomistic simulations, XM Aretxabaleta and J López-Zorrilla and I Etxebarria and H Manzano, NATURE COMMUNICATIONS, 14, 7979 (2023). (DOI: 10.1038/s41467-023-43500-y) (abstract)
Effects of π-π Stacking on Shale Gas Adsorption and Transport in Nanopores, FY Chen and JX Tang and J Wang, ACS OMEGA, 8, 46577-46588 (2023). (DOI: 10.1021/acsomega.3c05522) (abstract)
Glass Transition and Structure of Organic Polymers from All-Atom Molecular Simulations, M Klajmon and V Aulich and J Ludík and C Cervinka, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 21437-21448 (2023). (DOI: 10.1021/acs.iecr.3c03038) (abstract)
Simulation of two nanoparticle melting to understand the conductivity drop of 3D-printed silver nanowires, T Kuruganti and PK Joshi and M Goswami, MATERIALS & DESIGN, 236, 112502 (2023). (DOI: 10.1016/j.matdes.2023.112502) (abstract)
Identification of atomic rearrangements in amorphous alloys based on machine learning, YY Xu and SD Feng and XQ Lu and LM Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 7864-7870 (2023). (DOI: 10.1016/j.jmrt.2023.11.234) (abstract)
Effective modeling of the chromatin structure by coarse-grained methods, I Tuszynska and P Bednarz and B Wilczynski, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023). (DOI: 10.1080/07391102.2023.2291176) (abstract)
Self-Modifying Nanointerface Driving Ultrahigh Bidirectional Thermal Conductivity Boron Nitride-Based Composite Flexible Films, TQ Huang and XY Zhang and T Wang and HG Zhang and YW Li and H Bao and M Chen and LM Wu, NANO-MICRO LETTERS, 15, 2 (2023). (DOI: 10.1007/s40820-022-00972-9) (abstract)
Exploring the Key Mechanism of Superlubricity Behavior of DLC Film in Vacuum Environment Based on First-Principles Calculations and Molecular Dynamics Simulation, YH Liu and H Zhang and XW Wang and YY Luo, TRIBOLOGY LETTERS, 71, 113 (2023). (DOI: 10.1007/s11249-023-01790-9) (abstract)
On the role of vacancy-hydrogen complexes on dislocation nucleation and propagation in metals, A Arora and H Singh and I Adlakha and DK Mahajan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 085006 (2023). (DOI: 10.1088/1361-651X/acfd47) (abstract)
Impact of local chemical ordering on deformation mechanisms in single- crystalline CuNiCoFe high-entropy alloys: a molecular dynamics study, SY Shuang and YX Liang and X Zhang and FP Yuan and GZ Kang and X Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 085014 (2023). (DOI: 10.1088/1361-651X/ad04f3) (abstract)
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Redesign and Accelerate the AIREBO Bond-Order Potential on the New Sunway Supercomputer, P Gao and XH Duan and B Schmidt and WB Wan and JX Guo and WS Zhang and L Gan and HH Fu and W Xue and WG Liu and GW Yang, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 34, 3117-3132 (2023). (DOI: 10.1109/TPDS.2023.3321927) (abstract)
Molecular simulation of bulk and confined (1,1,1,3,3-pentafluorobutane), YD Fomin and EN Tsiok and VN Ryzhov, PHYSICA SCRIPTA, 98, 125910 (2023). (DOI: 10.1088/1402-4896/ad057f) (abstract)
Insights on grain boundary effects on crack formation and propagation in Nb3Sn coatings at low temperature and high strain rates: a molecular dynamics simulation study, BH Zhu and GS Xiao and L Yang and L Liu and L Qiao, SUPERCONDUCTOR SCIENCE & TECHNOLOGY, 36, 125012 (2023). (DOI: 10.1088/1361-6668/ad06c5) (abstract)
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Molecular dynamic simulation of the influence of vibration effects on scratching processes in Varied crystal orientations, Z Qiu-Yang and Z Zhen-Yu and L Yu and C Jianhao and Y Sen-Bin and P Zhong-Yu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 085017 (2023). (DOI: 10.1088/1361-651X/ad0068) (abstract)
Optimizing the friction behavior of medium entropy alloy via controllable coherent nanoprecipitation, JY Kong and QH Fang and J Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 085019 (2023). (DOI: 10.1088/1361-651X/ad04f2) (abstract)
Interfacial Friction Evolution of DLC Films on the Fracturing Pump Plungers During the CO2 Fracturing Process: An Atomic Understanding from ReaxFF Simulations, YH Liu and PH Xu and XH Zhu and YY Luo and H Zhang and XW Wang and B Li, TRIBOLOGY LETTERS, 71, 126 (2023). (DOI: 10.1007/s11249-023-01803-7) (abstract)
Effects of sp3 bond and modulation ratios on ultra-thin diamond-like carbon coatings using molecular dynamics nanoindentation, CD Wu and NY Yeh, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 839 (2023). (DOI: 10.1007/s00339-023-07127-6) (abstract)
Analysis of the mechanism of enhanced heat transfer by nanofluids, L Zhang and XY Yao and WJ Wang and SZ Wang and JB Song and HM Zhang, JOURNAL OF MOLECULAR MODELING, 29, 374 (2023). (DOI: 10.1007/s00894-023-05778-z) (abstract)
Investigating the pinhole effect on the mechanical properties of biphenylene, M Samadian and M Ajri and A Azizi and MA Hemmatpour- Khotbesara, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 826 (2023). (DOI: 10.1007/s00339-023-07112-z) (abstract)
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Polyelectrolytes: From Seminal Works to the Influence of the Charge Sequence, NK Lee and MK Chae and Y Jung and A Johner and JF Joanny, POLYMERS, 15, 4593 (2023). (DOI: 10.3390/polym15234593) (abstract)
Molecular Dynamics Simulations of Displacement Cascades in BCC-Fe: Effects of Dislocation, Dislocation Loop and Grain Boundary, PD Lin and SG Cui and JF Nie and L He and WD Cui, MATERIALS, 16, 7497 (2023). (DOI: 10.3390/ma16237497) (abstract)
Strength and Deformation Behavior of Graphene Aerogel of Different Morphologies, JA Baimova and SA Shcherbinin, MATERIALS, 16, 7388 (2023). (DOI: 10.3390/ma16237388) (abstract)
Bead-Spring Simulation of Ionomer Melts-Studying the Effects of Chain- Length and Associating Group Fraction on Equilibrium Structure and Extensional Flow Behavior, SS Mohottalalage and AP Saab and A Maiti, POLYMERS, 15, 4560 (2023). (DOI: 10.3390/polym15234560) (abstract)
Study of the positional and orientational contributions to the Helmholtz free energy of a finite hard-disk system. A molecular dynamics analysis of its hexatic transition, L Mier-y-Terán and J Munguia- Valadez and JA Moreno-Razo, MOLECULAR PHYSICS (2023). (DOI: 10.1080/00268976.2023.2288702) (abstract)
Machine learning of microscopic structure-dynamics relationships in complex molecular systems, M Crippa and A Cardellini and M Cioni and G Csányi and GM Pavan, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 4, 045044 (2023). (DOI: 10.1088/2632-2153/ad0fa5) (abstract)
Enhancing laser-driven flyer velocity by optimizing of modulation period of Al/Ti reactive multilayer films, WL Gao and RZ Zhang and J Wang and ZH Huang and ZG Li and YJ Fu and GQ Luo and R Tu, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 41, 063414 (2023). (DOI: 10.1116/6.0003066) (abstract)
SEM2: Introducing mechanics in cell and tissue modeling using coarse-grained homogeneous particle dynamics, S Chattaraj and M Torre and C Kalcher and A Stukowski and S Morganti and A Reali and FS Pasqualini, APL BIOENGINEERING, 7, 046118 (2023). (DOI: 10.1063/5.0166829) (abstract)
Effect of crystal orientation and temperature on the mechanical properties and fracture mechanism of silicon carbide nanowires, MA Cao and ZF Chen and L Lu and SJ Chen and ZD Ma and LX Yang, JOURNAL OF NANOPARTICLE RESEARCH, 25, 242 (2023). (DOI: 10.1007/s11051-023-05899-9) (abstract)
Effects of Grain Boundary Misorientation Angle on the Mechanical Behavior of Al Bicrystals, W Velilla-Díaz and HR Zambrano, NANOMATERIALS, 13, 3031 (2023). (DOI: 10.3390/nano13233031) (abstract)
Anisotropy of field-controlled shear viscosity of dipolar fluids, CD Fjeldstad and F Pousaneh and RE Troncoso and AS de Wijn, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2023, 123204 (2023). (DOI: 10.1088/1742-5468/ad06a4) (abstract)
CO2-philicity to CO2-phobicity Transition on Smooth and Stochastic Rough Cu-like Substrate Surfaces, YM Yin and LL Zhao and SC Lin, LANGMUIR, 39, 17818-17829 (2023). (DOI: 10.1021/acs.langmuir.3c02434) (abstract)
Recent progress in the JARVIS infrastructure for next-generation data- driven materials design, D Wines and R Gurunathan and KF Garrity and B Decost and AJ Biacchi and F Tavazza and K Choudhary, APPLIED PHYSICS REVIEWS, 10, 041302 (2023). (DOI: 10.1063/5.0159299) (abstract)
Understanding the Mechanism of the Structure-Dependent Mechanical Performance of Carbon-Nanotube-Based Hierarchical Networks from a Deformation Mode Perspective, X Shi and XQ He and XF Liu, NANOMATERIALS, 13, 3119 (2023). (DOI: 10.3390/nano13243119) (abstract)
Toward a continuum description of lubrication in highly pressurized nanometer-wide constrictions: The importance of accurate slip laws, A Codrignani and S Peeters and H Holey and F Stief and D Savio and L Pastewka and G Moras and K Falk and M Moseler, SCIENCE ADVANCES, 9, eadi2649 (2023). (DOI: 10.1126/sciadv.adi2649) (abstract)
Artificial Sodium Channels for Enhanced Osmotic Energy Harvesting, Q Li and K Zhou and B Zhu and XL Liu and JC Lao and J Gao and L Jiang, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 28038-28048 (2023). (DOI: 10.1021/jacs.3c08902) (abstract)
Deformation Mechanism of Aluminum, Copper, and Gold in Nanoimprint Lithography Using Molecular Dynamics Simulation, A Gaikwad and M Olowe and S Desai, NANOMATERIALS, 13, 3104 (2023). (DOI: 10.3390/nano13243104) (abstract)
Engulfment and Pushing of Cylindrical Liquid Nano-Inclusion by Advancing Crystal/Melt Interface: An Atomistic Simulation Study, A Perveen and HT Liang and DV Alexandrov and MU Dad and Y Yang and MM Pineiro, NANOMATERIALS, 13, 3164 (2023). (DOI: 10.3390/nano13243164) (abstract)
A Unified Empirical Equation for Determining the Mechanical Properties of Porous NiTi Alloy: From Nanoporosity to Microporosity, BN Galimzyanov and GA Nikiforov and SG Anikeev and NV Artyukhova and AV Mokshin, CRYSTALS, 13, 1656 (2023). (DOI: 10.3390/cryst13121656) (abstract)
Nanoscale Insights into the Protection of Calcium Silicate Hydrate by Polydimethylsiloxane Coatings in Sulfate Environments: Different Degrees of Polymerization, JL Jiang and SC Li and YY Duan and MH Wang and JH Hu and DS Hou and YJ Geng and MJ Hu and ZJ Liu, COATINGS, 13, 2004 (2023). (DOI: 10.3390/coatings13122004) (abstract)
Electrorheological Effect of Suspensions of Polyaniline Nanoparticles with Different Morphologies, JH Yuan and XF Hu and XP Zhao and JB Yin, POLYMERS, 15, 4568 (2023). (DOI: 10.3390/polym15234568) (abstract)
Multi-aspect and comprehensive atomic insight: the whole process of thermolysis of HMX/Poly-NIMMO-based plastic bonded explosive, GQ Guo and F Chen and TH Li and L Dong and JL Wang and DL Cao, JOURNAL OF MOLECULAR MODELING, 29, 392 (2023). (DOI: 10.1007/s00894-023-05795-y) (abstract)
Universal basis underlying temperature, pressure and size induced dynamical evolution in metallic glass-forming liquids, HP Zhang and BB Fan and JQ Wu and MZ Li, CHINESE PHYSICS B, 33, 016101 (2023). (DOI: 10.1088/1674-1056/acf994) (abstract)
Roadmap for focused ion beam technologies, K Höflich and G Hobler and FI Allen and T Wirtz and G Rius and L McElwee-White and AV Krasheninnikov and M Schmidt and I Utke and N Klingner and M Osenberg and R Córdoba and F Djurabekova and I Manke and P Moll and M Manoccio and JM De Teresa and L Bischoff and J Michler and O De Castro and A Delobbe and P Dunne and OV Dobrovolskiy and N Frese and A Gölzhäuser and P Mazarov and D Koelle and W Möller and F Pérez-Murano and P Philipp and F Vollnhals and G Hlawacek, APPLIED PHYSICS REVIEWS, 10, 041311 (2023). (DOI: 10.1063/5.0162597) (abstract)
Rippled blue phosphorene with tunable energy band structures and negative Poisson's ratio, R Li and H Xiao and Y Chen, AIP ADVANCES, 13, 125010 (2023). (DOI: 10.1063/5.0183455) (abstract)
Mechanics of Tunable Adhesion With Surface Wrinkles, T Zhang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 90, 121003 (2023). (DOI: 10.1115/1.4062699) (abstract)
Tracing the Influence of Large Language Models across the Most Impactful Scientific Works, DM Petrosanu and A Pîrjan and A Tabusca, ELECTRONICS, 12, 4957 (2023). (DOI: 10.3390/electronics12244957) (abstract)
Anelasticity to plasticity transition in a model two-dimensional amorphous solid, BS Shang, CHINESE PHYSICS B, 33, 016102 (2023). (DOI: 10.1088/1674-1056/acf82c) (abstract)
Reduction of Interlayer Interaction in Multilayer Stacking Graphene with Carbon Nanotube Insertion: Insights from Experiment and Simulation, MD Ding and T Inoue and JI Enriquez and HH Halim and Y Ogawa and Y Taniyasu and Y Hamamoto and Y Morikawa and Y Kobayashi, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 23768-23777 (2023). (DOI: 10.1021/acs.jpcc.3c06132) (abstract)
Impact of moire superlattice on atomic stress and thermal transport in van der Waals heterostructures, WJ Ren and S Lu and CQ Yu and J He and ZW Zhang and J Chen and G Zhang, APPLIED PHYSICS REVIEWS, 10, 041404 (2023). (DOI: 10.1063/5.0159598) (abstract)
Temperature, strain rate, and point vacancy dependent anisotropic mechanical behaviors of titanium carbide (Ti3C2) MXene: A molecular dynamics study, MM Hassan and J Islam and WR Sajal and MAB Shuvo and S Goni, MATERIALS TODAY COMMUNICATIONS, 37, 106898 (2023). (DOI: 10.1016/j.mtcomm.2023.106898) (abstract)
On the Separation of a Monolayer of Charged Microparticles in a Parabolic Confinement, BA Klumov, JETP LETTERS, 118, 807-812 (2023). (DOI: 10.1134/S0021364023603366) (abstract)
Anisotropic Adsorption of Water Molecules on Kaolinite: A Molecular Dynamic Study, M Lu and YY Zheng, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 97, 3333-3345 (2023). (DOI: 10.1134/S0036024424030154) (abstract)
NUMERICAL SIMULATION OF A NANOPARTICLE IMPACT ONTO A TARGET BY THE MOLECULAR DYNAMICS METHOD UNDER THE CONDITIONS OF COLD GAS-DYNAMIC SPRAYING, OV Belai and SP Kiselev and VP Kiselev, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 64, 964-971 (2023). (DOI: 10.1134/S0021894423060044) (abstract)
Transverse Fluctuations Control the Assembly of Semiflexible Filaments, V Sorichetti and M Lenz, PHYSICAL REVIEW LETTERS, 131, 228401 (2023). (DOI: 10.1103/PhysRevLett.131.228401) (abstract)
Dissociation of edge and screw pyramidal I and II dislocations in magnesium, Y Yang and F Liu and KF Chen and BY Liu and ZW Shan and B Li, JOURNAL OF MAGNESIUM AND ALLOYS, 11, 4498-4512 (2023). (DOI: 10.1016/j.jma.2023.06.0132213-9567) (abstract)
Electric-field-induced ion evaporation from the ionic liquid-vacuum interface, XZ Tao and XK Jiang, PHYSICS OF FLUIDS, 35, 122009 (2023). (DOI: 10.1063/5.0176346) (abstract)
Calculation of the Neutronic Characteristics of a HTGR for the Verification of the MCU-HTR Software Package, AV Grol and VA Nevinitsa and PA Fomichenko and SE Sorokin and SG Filippov, PHYSICS OF ATOMIC NUCLEI, 86, 1827-1837 (2023). (DOI: 10.1134/S1063778823080203) (abstract)
Spatial localization of high-frequency particle oscillations in a complex plasma monolayer, IV Voronov and VS Nikolaev and AV Timofeev and RA Syrovatka and AM Lipaev and DA Zamorin and BA Klumov, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 485203 (2023). (DOI: 10.1088/1361-6463/acf1ab) (abstract)
Neighbor List Artifacts in Molecular Dynamics Simulations, H Kim and B Fábián and G Hummer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8919-8929 (2023). (DOI: 10.1021/acs.jctc.3c00777) (abstract)
Electrochemical Degradation of Pt3Co Nanoparticles Investigated by Off-Lattice Kinetic Monte Carlo Simulations with Machine-Learned Potentials, J Jung and S Ju and PH Kim and D Hong and W Jeong and J Lee and S Han and S Kang, ACS CATALYSIS, 13, 16078-16087 (2023). (DOI: 10.1021/acscatal.3c04964) (abstract)
Coarse-Graining with Equivariant Neural Networks: A Path Toward Accurate and Data-Efficient Models, TD Loose and PG Sahrmann and TS Qu and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10564-10572 (2023). (DOI: 10.1021/acs.jpcb.3c05928) (abstract)
Effects of surface chemistry on the mechanochemical decomposition of tricresyl phosphate, E Ogbomo and FH Bhuiyan and CA Latorre and A Martini and JP Ewen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 278-292 (2023). (DOI: 10.1039/d3cp05320b) (abstract)
Insights into the influence of Ni4Ti3 precipitates and martensite transformation on the glide of a100 dislocation in austenitic NiTi alloys: an atomistic simulation study, Z Li and F Xiao and SG Zuo and Y Zhou and XR Cai and XJ Jin, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 7548-7561 (2023). (DOI: 10.1016/j.jmrt.2023.10.186) (abstract)
Kinetic nature of electrochemical plasticization, JY Yan and TJ Chen and EM Gutman and YB Unigovski, INTERNATIONAL JOURNAL OF PLASTICITY, 171, 103820 (2023). (DOI: 10.1016/j.ijplas.2023.103820) (abstract)
Interaction between basal edge/mixed dislocations and point defects in zirconium, RX Xie and CL Xu and XB Tian and QY Wang and WT Jiang and HD Fan, INTERNATIONAL JOURNAL OF PLASTICITY, 171, 103815 (2023). (DOI: 10.1016/j.ijplas.2023.103815) (abstract)
A colloidal viewpoint on the sausage catastrophe and the finite sphere packing problem, S Marin-Aguilar and F Camerin and S van der Ham and A Feasson and HR Vutukuri and M Dijkstra, NATURE COMMUNICATIONS, 14, 7896 (2023). (DOI: 10.1038/s41467-023-43722-0) (abstract)
Atomistic simulation of brittle-to-ductile transition in silicon carbide embedded with nano-sized helium bubbles, CL Pan and LM Zhang and WL Jiang and RS Wang and L Chen and TS Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 485301 (2023). (DOI: 10.1088/1361-6463/acf2a9) (abstract)
Diluents Effect on Inhibiting Dissolution of Organic Electrode for Highly Reversible Li-Ion Batteries, HW Lee and Y Kim and JE Kim and JY Kim and JY Jang and J Choi and WJ Kwak, ADVANCED ENERGY MATERIALS (2023). (DOI: 10.1002/aenm.202303033) (abstract)
Probing conformational properties of conjugated polymers in dilute solutions under variable solvent quality via coarse-grained modeling, ZF Li and Y Wang and GR Ma and YC Liao and XD Gu and WJ Xia, JOURNAL OF POLYMER SCIENCE (2023). (DOI: 10.1002/pol.20230689) (abstract)
Unlocking the mysterious polytypic features within vaterite CaCO3, XY San and JW Hu and MY Chen and HY Niu and PJM Smeets and CD Malliakas and J Deng and K Koo and R dos Reis and VP Dravid and XB Hu, NATURE COMMUNICATIONS, 14, 7858 (2023). (DOI: 10.1038/s41467-023-43625-0) (abstract)
Computational Screening of Cationic Zeolites for n-Butane/Methane Separations Using Quantitatively Accurate First- Principles-Derived Force Fields, HJ Fang and ASS Daou and SE Boulfelfel and JM Findley and PI Ravikovitch and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 23941-23955 (2023). (DOI: 10.1021/acs.jpcc.3c06115) (abstract)
AI-Driven Design System for Fabrication of Inhalable Nanocatchers for Virus Capture and Neutralization, HH Pang and NS Li and YP Hsu and SP Ju and GD Syu and PX Du and CY Huang and KC Wei and HW Yang, ADVANCED HEALTHCARE MATERIALS (2023). (DOI: 10.1002/adhm.202302927) (abstract)
Interaction of sulfasalazine with outer surface of boron-nitride nanotube as a drug carrier in aqueous solution: insights from quantum mechanics and Monte Carlo simulation, S Ketabi and S Shalmashi and S Hallajian, BMC CHEMISTRY, 17, 169 (2023). (DOI: 10.1186/s13065-023-01088-w) (abstract)
Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels, G Conter and KL Xiao and XQ Wu and WA III Goddard and A Fortunelli, NANOSCALE, 15, 19709-19716 (2023). (DOI: 10.1039/d3nr04067d) (abstract)
The conformational phase diagram of charged polymers in the presence of attractive bridging crowders, K Tripathi and H Garg and R Rajesh and S Vemparala, JOURNAL OF CHEMICAL PHYSICS, 159, 204903 (2023). (DOI: 10.1063/5.0172696) (abstract)
Ar cluster bombardment of phenylalanine deposited on graphene-Effect of kinetic energy and projectile size, S Louerdi and S Hrabar and T Mouhib and M Kanski and Z Postawa, JOURNAL OF CHEMICAL PHYSICS, 159, 204705 (2023). (DOI: 10.1063/5.0169830) (abstract)
Athermal quasistatic cavitation in amorphous solids: Effect of random pinning, UA Dattani and S Karmakar and P Chaudhuri, JOURNAL OF CHEMICAL PHYSICS, 159, 204501 (2023). (DOI: 10.1063/5.0171905) (abstract)
Glassy phases of the Gaussian core model, V Sposini and CN Likos and M Camargo, SOFT MATTER, 19, 9531-9540 (2023). (DOI: 10.1039/d3sm01314f) (abstract)
Interplay between dynamic heterogeneity and interfacial gradients in a model polymer film, AD Hartley and WF Drayer and A Ghanekarade and DS Simmons, JOURNAL OF CHEMICAL PHYSICS, 159, 204905 (2023). (DOI: 10.1063/5.0165650) (abstract)
Microstructure evolution under thermo-mechanical operating of rocksalt- structure TiN via neural network potential, FY Guo and B Chen and QY Zeng and XX Yu and KG Chen and DD Kang and Y Du and JH Wu and JY Dai, JOURNAL OF CHEMICAL PHYSICS, 159, 204702 (2023). (DOI: 10.1063/5.0171528) (abstract)
Effect of amphiphilic polymers on phase separating binary mixtures: A DPD simulation study, A Chauhan and D Gogoi and S Puri and A Singh, JOURNAL OF CHEMICAL PHYSICS, 159, 204901 (2023). (DOI: 10.1063/5.0173817) (abstract)
Accuracy of classical force fields for polyethylene structures away from equilibrium, KG Frawley and LH Chen and H Tran and NN Thadhani and R Ramprasad, MRS COMMUNICATIONS (2023). (DOI: 10.1557/s43579-023-00503-6) (abstract)
Coupled continuum modelling of size segregation driven by shear-strain- rate gradients and flow in dense, bidisperse granular media, DR Liu and H Singh and DL Henann, JOURNAL OF FLUID MECHANICS, 976, A16 (2023). (DOI: 10.1017/jfm.2023.904) (abstract)
Incommensurate grain-boundary atomic structure, T Seki and T Futazuka and N Morishige and R Matsubara and Y Ikuhara and N Shibata, NATURE COMMUNICATIONS, 14, 7806 (2023). (DOI: 10.1038/s41467-023-43536-0) (abstract)
Mechanochemistry in Block Copolymers: New Scission Site due to Dynamic Phase Separation, H Zhang and AZ Zoubi and MN Silberstein and CE Diesendruck, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 62 (2023). (DOI: 10.1002/anie.202314781) (abstract)
Unraveling the Interplay between Quantum Transport and Geometrical Conformations in Monocyclic Hydrocarbons' Molecular Junctions, A Martinez-Garcia and T de Ara and L Pastor-Amat and C Untiedt and EB Lombardi and W Dednam and C Sabater, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 23303-23311 (2023). (DOI: 10.1021/acs.jpcc.3c05393) (abstract)
Deformation mechanisms based on the multiscale molecular dynamics of a gradient TA1 titanium alloy, YL Jiang and ZG Feng and L Tao, NANOSCALE, 16, 447-461 (2023). (DOI: 10.1039/d3nr03600f) (abstract)
Atomic-scale insights into damage produced by swift heavy ions in polyethylene, P Babaev and F Akhmetov and S Gorbunov and N Medvedev and R Rymzhanov and R Voronkov and AE Volkov, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-09117-8) (abstract)
VIAMD: a Software for Visual Interactive Analysis of Molecular Dynamics, R Skånberg and I Hotz and A Ynnerman and M Linares, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 63, 7382-7391 (2023). (DOI: 10.1021/acs.jcim.3c01033) (abstract)
In Situ Atomic-Scale Quantitative Evidence of Plastic Activities Resulting in Reparable Deformation in Ultrasmall-Sized Ag Nanocrystals, DW Li and ZX Wang and YF Zhao and WJ Zeng and ZH Zhang and S Li and HB Lian and CP Yang and Y Ma and LB Fu and YZ Guo and Z Zhang and YD Zhai and SC Mao and LH Wang and XD Han, ACS NANO, 17, 23488-23497 (2023). (DOI: 10.1021/acsnano.3c05808) (abstract)
Coarse-Grained Many-Body Potentials of Ligand-Stabilized Nanoparticles from Machine-Learned Mean Forces, G Giunta and G Campos-Villalobos and M Dijkstra, ACS NANO, 17, 23391-23404 (2023). (DOI: 10.1021/acsnano.3c04162) (abstract)
Phase transformations and plasticity in single-crystal iron from shock compression to spall fracture, N Amadou and T de Rességuier, PHYSICAL REVIEW B, 108, 174109 (2023). (DOI: 10.1103/PhysRevB.108.174109) (abstract)
Toward steering the motion of surface rolling molecular machines by straining graphene substrate, M Vaezi and HN Pishkenari, SCIENTIFIC REPORTS, 13, 20816 (2023). (DOI: 10.1038/s41598-023-48214-1) (abstract)
Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, JH Jung and A Forslund and P Srinivasan and B Grabowski, PHYSICAL REVIEW B, 108, 184107 (2023). (DOI: 10.1103/PhysRevB.108.184107) (abstract)
Full-scale ab initio simulations of laser-driven atomistic dynamics, QY Zeng and B Chen and S Zhang and DD Kang and H Wang and XX Yu and JY Dai, NPJ COMPUTATIONAL MATERIALS, 9, 213 (2023). (DOI: 10.1038/s41524-023-01168-4) (abstract)
Effects of crystal chemistry on adsorption, occurrence, and mobility of water in palygorskite tunnels, JH Zhou and XC Lu and LH Zhang and Q Li, AMERICAN MINERALOGIST, 108, 2065-2074 (2023). (DOI: 10.2138/am-2022-8762) (abstract)
Temperature- and internal structural size-dependent strength of nanotwinned face-centered cubic metals, H Hu and T Fu and CY Li and XH Peng, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 7159-7166 (2023). (DOI: 10.1016/j.jmrt.2023.11.147) (abstract)
Shear-Enhanced Ion Rejection during Seawater Freezing, YX Wang and DC Shi and GZ Liu and BL Huang and ZG Li, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10404-10410 (2023). (DOI: 10.1021/acs.jpcb.3c05432) (abstract)
Molecular kinetic modelling of non-equilibrium transport of confined van der Waals fluids, BC Shan and W Su and L Gibelli and YH Zhang, JOURNAL OF FLUID MECHANICS, 976, A7 (2023). (DOI: 10.1017/jfm.2023.893) (abstract)
Dynamical control enables the formation of demixed biomolecular condensates, AZ Lin and KM Ruff and F Dar and A Jalihal and MR King and JM Lalmansingh and AE Posey and NA Erkamp and I Seim and AS Gladfelter and RV Pappu, NATURE COMMUNICATIONS, 14, 7678 (2023). (DOI: 10.1038/s41467-023-43489-4) (abstract)
Elucidating the hydrogen influence on twin nucleation in FeNiCr medium- entropy alloy, JJ Guo and SZ Xu and DK Chen, EXTREME MECHANICS LETTERS, 65, 102107 (2023). (DOI: 10.1016/j.eml.2023.102107) (abstract)
Mitochondrial nucleoid condensates drive peripheral fission through high membrane curvature, QX Chen and LY Liu and ZQ Tian and Z Fang and KN Wang and XT Shao and CY Zhang and WW Zou and F Rowan and KQ Qiu and BH Ji and JL Guan and DC Li and ZW Mao and JJ Diao, CELL REPORTS, 42, 113472 (2023). (DOI: 10.1016/j.celrep.2023.113472) (abstract)
Cancer-Specific Mortality Differences in Specimen-Confined Radical Prostatectomy Patients According to Lymph Node Invasion, F Barletta and S Tappero and S Morra and RB Incesu and CC Garcia and ML Piccinelli and L Scheipner and A Baudo and Z Tian and G Gandaglia and A Stabile and E Mazzone and C Terrone and N Longo and D Tilki and FKH Chun and O de Cobelli and S Ahyai and L Carmignani and F Saad and SF Shariat and F Montorsi and A Briganti and PI Karakiewicz, CLINICAL GENITOURINARY CANCER, 21, E461-+ (2023). (DOI: 10.1016/j.clgc.2023.05.010) (abstract)
Rejuvenation engineering in metallic glasses by complementary stress and structure modulation, D Sopu and F Spieckermann and XL Bian and S Fellner and J Wright and M Cordill and C Gammer and G Wang and M Stoica and J Eckert, NPG ASIA MATERIALS, 15, 61 (2023). (DOI: 10.1038/s41427-023-00509-5) (abstract)
Corrosion-resistant cobalt phosphide electrocatalysts for salinity tolerance hydrogen evolution, XW Xu and Y Lu and JQ Shi and XY Hao and ZL Ma and K Yang and TY Zhang and C Li and DA Zhang and XL Huang and YB He, NATURE COMMUNICATIONS, 14, 7708 (2023). (DOI: 10.1038/s41467-023-43459-w) (abstract)
A self-stabilized and water-responsive deliverable coenzyme-based polymer binary elastomer adhesive patch for treating oral ulcer, CY Cui and L Mei and DY Wang and PF Jia and QH Zhou and WG Liu, NATURE COMMUNICATIONS, 14, 7707 (2023). (DOI: 10.1038/s41467-023-43571-x) (abstract)
Low friction under ultrahigh contact pressure enabled by self-assembled fluorinated azobenzene layers, DD Xue and Z Xu and LY Guo and WD Luo and LR Ma and Y Tian and M Ma and QD Zeng and K Deng and WJ Zhang and YC Xia and SZ Wen and JB Luo, FRICTION (2023). (DOI: 10.1007/s40544-023-0782-2) (abstract)
Ionomer Interfacial Behavior from Molecular Dynamics Simulations: Impact of Ion Content on Interfacial Structure and Mixing, FFP Evaristo and PJ Murtha and LM Hall and J Sampath, MACROMOLECULES, 56, 9888-9895 (2023). (DOI: 10.1021/acs.macromol.3c01186) (abstract)
Verification of Classical Models of Hardening by the Method of Molecular Dynamics in the Case of Magnesium Deformation by Compression, AM Vlasova, RUSSIAN PHYSICS JOURNAL (2023). (DOI: 10.1007/s11182-023-03016-w) (abstract)
Local-concentration-based descriptor predicting the stacking fault energy of refractory high-entropy alloys, C Ma and W Gao, PHYSICAL REVIEW MATERIALS, 7, L110401 (2023). (DOI: 10.1103/PhysRevMaterials.7.L110401) (abstract)
Atomic scale melting/solidification behavior and structural evolutions of AlCoCrFeNi high-entropy alloy in selective laser melting process, M Moradi-Ganjeh and A Farzadi and A Ramazani, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 6811-6821 (2023). (DOI: 10.1016/j.jmrt.2023.11.149) (abstract)
Facilitation of Hydrate Dissociation and Structural Evolution by Major Marine Anions under Static Electric Fields, KH Li and BB Chen and MJ Li and LL Jiang and YC Song and MJ Yang, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10447-10457 (2023). (DOI: 10.1021/acs.jpcb.3c06012) (abstract)
Atomic mixing mechanisms in nanocrystalline Cu/Ni composites under continuous shear deformation and thermal annealing, NJ Chen and A Devaraj and SN Mathaudhu and SY Hu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 6792-6798 (2023). (DOI: 10.1016/j.jmrt.2023.11.089) (abstract)
Comprehensive understanding of oxygen transport at Gas/ionomer/ electrocatalyst triple phase boundary in PEMFCs, HY Li and JB You and Y Feng and XH Yan and JW Yin and LX Luo and MM He and XJ Cheng and SY Shen and JL Zhang, CHEMICAL ENGINEERING JOURNAL, 478, 147454 (2023). (DOI: 10.1016/j.cej.2023.147454) (abstract)
Facile spinning of tough and conductive eutectogel fibers via Li+-induced dense hydrogen-bond networks, LT Fang and C Zhang and WJ Ge and MM Rong and F Chen and ZJ Chen and XH Wang and ZJ Zheng and QY Huang, CHEMICAL ENGINEERING JOURNAL, 478, 147405 (2023). (DOI: 10.1016/j.cej.2023.147405) (abstract)
Self-excited converging shock structure in a complex plasma medium, G Arora and S Maity, PHYSICAL REVIEW E, 108, 055209 (2023). (DOI: 10.1103/PhysRevE.108.055209) (abstract)
The effect of collisions on the chemomechanics of ice-covered silica slabs: a molecular dynamics study, R Alfaridzi and HM Urbassek and Y Rosandi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 32208-32215 (2023). (DOI: 10.1039/d3cp03892k) (abstract)
Tutorial: Deep learning prediction of thermophysical properties for liquid multicomponent alloys, RL Xiao and KL Liu and Y Ruan and L Hu and B Wei, JOURNAL OF APPLIED PHYSICS, 134, 191101 (2023). (DOI: 10.1063/5.0173250) (abstract)
Emergence of selectivity and specificity in a coarse-grained model of the nuclear pore complex with sequence-agnostic FG-Nups, MK Patel and B Chakrabarti and AS Panwar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 32824-32836 (2023). (DOI: 10.1039/d3cp03746k) (abstract)
Model Amphiphilic Polymer Conetworks in the Bulk: Dissipative Particle Dynamics Simulations of Their Self-Assembly and Mechanical Properties, DG Tsalikis and M Ciobanu and CS Patrickios and Y Higuchi, MACROMOLECULES, 56, 9299-9311 (2023). (DOI: 10.1021/acs.macromol.3c01392) (abstract)
Colloidal Nafion Particles: Are Cylinders Ubiquitous?, JM Klein and C Welch and S Ponnurangam and A Tarokh and K Karan and ME Hawley and A Sokolova and SD Yim and RP Hjelm and YS Kim, ACS MACRO LETTERS, 12, 1648-1653 (2023). (DOI: 10.1021/acsmacrolett.3c00616) (abstract)
Multiscale simulations reveal TDP-43 molecular-level interactions driving condensation, HI Ingólfsson and A Rizuan and XK Liu and P Mohanty and PCT Souza and SJ Marrink and MT Bowers and J Mittal and J Berry, BIOPHYSICAL JOURNAL, 122, 4370-4381 (2023). (DOI: 10.1016/j.bpj.2023.10.016) (abstract)
Influence of friction on the packing efficiency and short-to- intermediate range structure of hard-sphere systems, JJ Tang and XH Wen and Z Zhang and DY Wang and XB Huang and YJ Wang, JOURNAL OF CHEMICAL PHYSICS, 159, 194901 (2023). (DOI: 10.1063/5.0175513) (abstract)
Response of ionizable block copolymer assemblies to solvent dielectrics: A molecular dynamics study, M Senanayake and D Aryal and GS Grest and D Perahia, JOURNAL OF CHEMICAL PHYSICS, 159, 194904 (2023). (DOI: 10.1063/5.0174410) (abstract)
Cavity formation at metal-water interfaces, T Eggert and NG Hörmann and K Reuter, JOURNAL OF CHEMICAL PHYSICS, 159, 194702 (2023). (DOI: 10.1063/5.0167406) (abstract)
Active learning prediction and experimental confirmation of atomic structure and thermophysical properties for liquid Hf76 W24 refractory alloy, KL Liu and RL Xiao and Y Ruan and B Wei, PHYSICAL REVIEW E, 108, 055310 (2023). (DOI: 10.1103/PhysRevE.108.055310) (abstract)
Improved Protein Model in SPICA Force Field, T Yamada and Y Miyazaki and S Harada and A Kumar and S Vanni and W Shinoda, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8967-8977 (2023). (DOI: 10.1021/acs.jctc.3c01016) (abstract)
Coarse-Grained Models to Study Protein-DNA Interactions and Liquid- Liquid Phase Separation, U Kapoor and YC Kim and J Mittal, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1717-1731 (2023). (DOI: 10.1021/acs.jctc.3c00525) (abstract)
Charge Asymmetry Suppresses Coarsening Dynamics in Polyelectrolyte Complex Coacervation, SS Chen and ZG Wang, PHYSICAL REVIEW LETTERS, 131, 218201 (2023). (DOI: 10.1103/PhysRevLett.131.218201) (abstract)
Double superionicity in icy compounds at planetary interior conditions, K de Villa and F González-Cataldo and B Militzer, NATURE COMMUNICATIONS, 14, 7580 (2023). (DOI: 10.1038/s41467-023-42958-0) (abstract)
Accelerating Macroscale Superlubricity through Carbon Quantum Dots on Engineering Steel Surfaces, CH Du and T Yang and TT Yu and LQ Zhang and XD Sui and YG Feng and XB Wang and DA Wang, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202310880) (abstract)
Molecular Dynamics Study on Adding Tungsten-Carbide Grains to 304 Stainless Steel Polycrystals, CS Dong and W Jiang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2023). (DOI: 10.1002/pssb.202300282) (abstract)
Atomistic Modeling of the Effect of Temperature on Interfacial Properties of 3D-Printed Continuous Carbon Fiber-Reinforced Polyamide 6 Composite: From Processing to Loading, SR Wang and X Yan and BN Chang and SQ Liu and LH Shao and WX Zhang and YD Zhu and XL Ding, ACS APPLIED MATERIALS & INTERFACES, 15, 56454-56463 (2023). (DOI: 10.1021/acsami.3c12372) (abstract)
Enhancing Structure-Property Relationships in Porous Materials through Transfer Learning and Cross-Material Few-Shot Learning, H Park and Y Kang and J Kim, ACS APPLIED MATERIALS & INTERFACES, 15, 56375-56385 (2023). (DOI: 10.1021/acsami.3c10323) (abstract)
Predicting Natural Rubber Crystallinity by a Novel Machine Learning Algorithm Based on Molecular Dynamics Simulation Data, QH Chen and ZJ Liu and YD Huang and AW Hu and WH Huang and LQ Zhang and LH Cui and J Liu, LANGMUIR, 39, 17088-17099 (2023). (DOI: 10.1021/acs.langmuir.3c01878) (abstract)
Ligament rotation-dominated creep in stochastic bicontinuous nanoporous metallic glass, YH Zhang and YQ Hu and JF Xu and SH Ding and WW Wu and R Xia, MATERIALS & DESIGN, 236, 112480 (2023). (DOI: 10.1016/j.matdes.2023.112480) (abstract)
The nanocrystalline and high density dislocation-Enabled ultrahigh strength and ductility of Al0.4Co0.5V0.2FeNi high entropy alloy, Y Li and Z Yang and P Wang and HB Duan and W Yang and ZJ Ma and C Wu and JP Li, MATERIALS & DESIGN, 236, 112493 (2023). (DOI: 10.1016/j.matdes.2023.112493) (abstract)
Unusual plastic deformation mechanism in copper-high entropy alloy nanocomposites: Insights from molecular dynamics simulations, DTH Hue and NV Lam and V Nguyen and VT Le and VH Dinh and TG Nguyen and LV Lich, MATERIALS TODAY COMMUNICATIONS, 37, 107627 (2023). (DOI: 10.1016/j.mtcomm.2023.107627) (abstract)
Structure and Dynamics of Composites of Star Polymers in a Linear Polymer Matrix, CAC Rubio and JP Fan and MK Hanrahan and JF Douglas and FW Starr, MACROMOLECULES, 56, 9324-9335 (2023). (DOI: 10.1021/acs.macromol.3c01558) (abstract)
Kinematic Viscosity Prediction of Polyalkylene Glycol in a Deep-Sea Environment from Molecular Dynamics, DC Xiao and YP Deng and ZY Wang and ZW Jiang and YS Liu, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 68, 3162-3172 (2023). (DOI: 10.1021/acs.jced.3c00432) (abstract)
Enhanced diffusion of tracer particles in nonreciprocal mixtures, A Benois and M Jardat and V Dahirel and V Démery and J Agudo-Canalejo and R Golestanian and P Illien, PHYSICAL REVIEW E, 108, 054606 (2023). (DOI: 10.1103/PhysRevE.108.054606) (abstract)
Conformation-Induced stiffening effect of crosslinked polymer thin films, ZY Zhang and P Bai and YH Xiao and YL Guo and YM Wang, COMMUNICATIONS PHYSICS, 6, 332 (2023). (DOI: 10.1038/s42005-023-01450-3) (abstract)
Effect of Fe-O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamics, LC Thijs and EM Kritikos and A Giusti and MA van Ende and ACT van Duin and XC Mi, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 10339-10355 (2023). (DOI: 10.1021/acs.jpca.3c06646) (abstract)
Nanoscale friction analysis using asperity cross-section and longitudinal section area, Y Zhang and YY Sun and SJ Wu, MATERIALS TODAY COMMUNICATIONS, 37, 107576 (2023). (DOI: 10.1016/j.mtcomm.2023.107576) (abstract)
Exploring the relationship between interfacial adhesion, molecular dynamics, and the brill transition in fully bio-based polyamide 1010 nanocomposites reinforced by two-dimensional materials, GM Pinto and E Helal and E David and CF Woellner and NR Demarquette and GJM Fechine, POLYMER, 289, 126482 (2023). (DOI: 10.1016/j.polymer.2023.126482) (abstract)
Correlation between grain size and dynamic response of NiTi alloy during intense shock-induced multi-spallation, XY Wu and F Wang and J Wang and X Yang and XG Zeng and H Zhang and C Lv and XY Pei, MATERIALS TODAY COMMUNICATIONS, 37, 107515 (2023). (DOI: 10.1016/j.mtcomm.2023.107515) (abstract)
Shock-Induced Microstructural Evolution, Phase Transformation, Sintering of Al-Ni Dissimilar Nanoparticles: A Molecular Dynamics Study, J Jiang and WF Sun and N Luo, CHEMPHYSCHEM, 24 (2023). (DOI: 10.1002/cphc.202300419) (abstract)
Evidence for Complex Dynamics in Glassy Fast Ion Conductors: The Case of Sodium Thiosilicates, SS Sorensen and MM Smedskjaer and M Micoulaut, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10179-10188 (2023). (DOI: 10.1021/acs.jpcb.3c02909) (abstract)
Transformation- and twinning-induced plasticity in phase-separated bcc Nb-Zr alloys: an atomistic study, MM Hasan and SG Srinivasan and D Choudhuri, JOURNAL OF MATERIALS SCIENCE, s10853-023-09078-y (2023). (DOI: 10.1007/s10853-023-09078-y) (abstract)
Bridging condensins mediate compaction of mitotic chromosomes, G Forte and L Boteva and F Conforto and N Gilbert and PR Cook and D Marenduzzo, JOURNAL OF CELL BIOLOGY, 223, e202209113 (2023). (DOI: 10.1083/jcb.202209113) (abstract)
High-temperature strain-mediated oxidation of 2D MoS2, M Rouhani and J Hobley and K Lin and M Hofmann and YC Yao and YH Chang and RW Carpick and JD Schall and YR Jeng, MATERIALS & DESIGN, 236, 112490 (2023). (DOI: 10.1016/j.matdes.2023.112490) (abstract)
Towards a reliable nanohardness-dose correlation of ion-irradiated materials from nanoindentation tests: A case study in proton-irradiated vanadium, S Chen and JX Yuan and SM Wang and LY Mei and JH Yan and L Li and QH Zhang and ZX Zhu and J Lv and YF Xue and YK Dou and XZ Xiao and X Guo and K Jin, INTERNATIONAL JOURNAL OF PLASTICITY, 171, 103804 (2023). (DOI: 10.1016/j.ijplas.2023.103804) (abstract)
Molecular dynamics models to investigate the diffusion behavior of emulsified asphalt, M Wu and ZP You, CONSTRUCTION AND BUILDING MATERIALS, 409, 134061 (2023). (DOI: 10.1016/j.conbuildmat.2023.134061) (abstract)
Shear stress-induced delamination method for the mass production of Ti3C2Tx MXene nanosheets, ZH Zhou and LF Wei and Y Yi and SY Feng and ZY Zhan and D Tian and CH Lu, JOURNAL OF MATERIOMICS, 9, 1151-1159 (2023). (DOI: 10.1016/j.jmat.2023.08.002) (abstract)
Modelling electrified microporous carbon/electrolyte electrochemical interface and unraveling charge storage mechanism by machine learning accelerated molecular dynamics, YF Zhang and H Huang and J Tian and CW Li and YC Jiang and Z Fan and LJ Pan, ENERGY STORAGE MATERIALS, 63, 103069 (2023). (DOI: 10.1016/j.ensm.2023.103069) (abstract)
Room-temperature super-elongation in high-entropy alloy nanopillars, Q Zhang and RM Niu and Y Liu and JX Jiang and F Xu and X Zhang and JM Cairney and XH An and XZ Liao and HJ Gao and XY Li, NATURE COMMUNICATIONS, 14, 7469 (2023). (DOI: 10.1038/s41467-023-42894-z) (abstract)
Atomic cluster expansion for a general-purpose interatomic potential of magnesium, E Ibrahim and Y Lysogorskiy and M Mrovec and R Drautz, PHYSICAL REVIEW MATERIALS, 7, 113801 (2023). (DOI: 10.1103/PhysRevMaterials.7.113801) (abstract)
Molecular Dynamics Simulation on the Heat Transfer in the Cross-Linked Poly(dimethylsiloxane), WF Zhang and ZM Hu and YL Lu and TH Zhou and H Zhang and XY Zhao and L Liu and LQ Zhang and YY Gao, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10243-10251 (2023). (DOI: 10.1021/acs.jpcb.3c06476) (abstract)
Core atoms escape from the shell: reverse segregation of Pb-Al core- shell nanoclusters via nanoscale melting, WK Wu and T Pavloudis and RE Palmer, DISCOVER NANO, 18, 143 (2023). (DOI: 10.1186/s11671-023-03924-3) (abstract)
Influence of temperature on the process of hydrogen bond symmetrization in ε-FeOOH, ZS Lei and XW Sun and XX Wang and ZJ Liu and T Song and JH Tian, PHYSICAL REVIEW B, 108, 184105 (2023). (DOI: 10.1103/PhysRevB.108.184105) (abstract)
Microscopic insights on ion transport in Li3OCl1-xBrx anti- perovskites from metadynamics simulations, SK Moharana and PP Kumar, SOLID STATE IONICS, 403, 116409 (2023). (DOI: 10.1016/j.ssi.2023.116409) (abstract)
Wetting and spreading of AgCuTi on Fe substrate at high temperatures: A molecular dynamics study, YL Li and H Wang and L Weng and B Tu and M Lei, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 5783-5790 (2023). (DOI: 10.1016/j.jmrt.2023.11.082) (abstract)
A simulation study on the effect of polymer-NP interaction strength on the glass transition temperature and phase separation in polymer nanocomposites, RAA Khan and AM Alsaad and A Zulfqar and M Mateen and QM Al Bataineh and BS Al-Anzi and HSM Abd-Rabboh and GA Ashraf and A Telfah and MB Luo, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-09074-2) (abstract)
Engineering Relaxor Behavior in (BaTiO3)n/(SrTiO3)n Superlattices, E Lupi and RB Wexler and D Meyers and A Zahradnik and YZ Jiang and S Susarla and R Ramesh and LW Martin and AM Rappe, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202302012) (abstract)
Calculating shear viscosity with confined non-equilibrium molecular dynamics: a case study on hematite - PAO-2 lubricant, D Mathas and D Sarpa and W Holweger and M Wolf and C Bohnert and V Bakolas and J Procelewska and J Franke and P Rödel and CK Skylaris, RSC ADVANCES, 13, 33994-34002 (2023). (DOI: 10.1039/d3ra06929j) (abstract)
Plastic Avalanches in Metal-Organic Framework Crystals Due to the Dynamic Phase Mixing, J Zhang and J Ke and B Wang and XM Chen, ACS APPLIED MATERIALS & INTERFACES, 15, 54692-54701 (2023). (DOI: 10.1021/acsami.3c13480) (abstract)
The influence of molecular shape on glass-forming behavior in a minimalist trimer model, MVU Wassermann and ER Soulé and C Balbuena, SOFT MATTER, 19, 9282-9292 (2023). (DOI: 10.1039/d3sm01495a) (abstract)
Molecular Simulations of Ionic Liquids at Charged Graphite Interfaces, PA Bonnaud and H Shiba, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22917-22933 (2023). (DOI: 10.1021/acs.jpcc.3c06257) (abstract)
Kinetic Mechanism of Surfactant-Based Molecular Recognition: Selective Permeability across an Oil-Water Interface Regulated by Supramolecular Aggregates, HH Zhou and E Shiel and T Bell and SC Lin and S Lenhert, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10201-10214 (2023). (DOI: 10.1021/acs.jpcb.3c05017) (abstract)
Exploring the Potential of Hierarchical Zeolite-Templated Carbon Materials for High-Performance Li-O2 Batteries: Insights from Molecular Simulations, K Hayat and D Bahamon and LF Vega and A AlHajaj, ACS APPLIED MATERIALS & INTERFACES, 15, 54432-54445 (2023). (DOI: 10.1021/acsami.3c11586) (abstract)
Elucidating the role of pulse shaping on defects formation in aluminum alloys fabricated by powder bed fusion, DD Branco and E Ganju and LC An and N Chawla and GJ Cheng, ADDITIVE MANUFACTURING, 78, 103848 (2023). (DOI: 10.1016/j.addma.2023.103848) (abstract)
Study on the continuum formation pathway and formation mechanism of slag phase in cohesive zone, XY Fan and YN Huang and SC Gao and JL Zhang and KX Jiao, CHEMICAL PHYSICS LETTERS, 833, 140961 (2023). (DOI: 10.1016/j.cplett.2023.140961) (abstract)
Efficient Molecular Dynamics Simulations of Deep Eutectic Solvents with First-Principles Accuracy Using Machine Learning Interatomic Potentials, O Shayestehpour and S Zahn, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8732-8742 (2023). (DOI: 10.1021/acs.jctc.3c00944) (abstract)
An Investigation of the Growth of Fatigue Cracks in Single Crystal Superelastic NiTi Under High Strain Level Using Molecular Dynamics Simulations, S Ataollahi and MJ Mahtabi, ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING (2023). (DOI: 10.1007/s13369-023-08460-x) (abstract)
Minimum current for detachment of electrolytic bubbles, YX Zhang and D Lohse, JOURNAL OF FLUID MECHANICS, 975, R3 (2023). (DOI: 10.1017/jfm.2023.898) (abstract)
Machine learning molecular dynamics reveals the structural origin of the first sharp diffraction peak in high-density silica glasses, K Kobayashi and M Okumura and H Nakamura and M Itakura and M Machida and S Urata and K Suzuya, SCIENTIFIC REPORTS, 13, 18721 (2023). (DOI: 10.1038/s41598-023-44732-0) (abstract)
Carbon dioxide sequestration in natural gas hydrates - effect of flue and noble gases, M Sharma and S Singh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 30211-30222 (2023). (DOI: 10.1039/d3cp03777k) (abstract)
Effects of graphene oxide on shearing performance of C-S-H composites: a molecular dynamics study, WQ Chen and SJ Lu and SY Yu and C Gong and ZH Wang and Y Gao, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-09101-2) (abstract)
Impacts of defects on the mechanical and thermal properties of SiC and GeC monolayers, K Ren and L Huang and HB Shu and GQ Zhang and WH Mu and HP Zhang and HS Qin and G Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 32378-32386 (2023). (DOI: 10.1039/d3cp04538b) (abstract)
Understanding Ionic Diffusion Mechanisms in Li2S Coatings for Solid-State Batteries: Development of a Tailored Reactive Force Field for Multiscale Simulations, M D'Amore and MY Yang and T Das and AM Ferrari and MM Kim and R Rocca and M Sgroi and A Fortunelli and WA III Goddard, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22880-22888 (2023). (DOI: 10.1021/acs.jpcc.3c04991) (abstract)
Lightweight Extendable Stacking Framework for Structure Classification in Atomistic Simulations, YH Deng and YY Wang and K Xu and YM Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8332-8339 (2023). (DOI: 10.1021/acs.jctc.3c00838) (abstract)
Effect of Salinity on CO2 Thermodiffusion in Aqueous Mixtures by Molecular Dynamics Simulations, FM Coelho and LFM Franco and A Firoozabadi, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 11, 17086-17097 (2023). (DOI: 10.1021/acssuschemeng.3c05269) (abstract)
Organic Conjugated Small Molecules with High Thermal Conductivity as an Effective Coupling Layer for Heat Transfer, DQ Liu and ST Wang and JJ Zhang and JH Zeng and M Han and YM Yao and JB Xu and XL Zeng and R Sun, ACS APPLIED MATERIALS & INTERFACES, 15, 54818-54828 (2023). (DOI: 10.1021/acsami.3c12927) (abstract)
Topotactically transformable antiphase boundaries with enhanced ionic conductivity, K Xu and SW Hung and WL Si and YS Wu and CR Huo and P Yu and XY Zhong and J Zhu, NATURE COMMUNICATIONS, 14, 7382 (2023). (DOI: 10.1038/s41467-023-43086-5) (abstract)
A generalized Knudsen theory for gas transport with specular and diffuse reflections, JH Qian and HA Wu and FC Wang, NATURE COMMUNICATIONS, 14, 7386 (2023). (DOI: 10.1038/s41467-023-43104-6) (abstract)
Mechanisms of electric field-induced interactions between nanodroplets transmitted through a graphene monolayer, LJ Li and QQ Cao and DD Liu, JOURNAL OF MOLECULAR LIQUIDS, 390, 123005 (2023). (DOI: 10.1016/j.molliq.2023.123005) (abstract)
Shock response of single crystal rhenium: Effect of crystallographic orientation, MD Hu and C Xu and PW Li and Z Lang and HP Liu and P Wang and CM Liu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 4812-4824 (2023). (DOI: 10.1016/j.jmrt.2023.10.248) (abstract)
Ab Initio Phase Diagram of Gold in Extreme Conditions, P Richard and A Castellano and R Béjaud and L Baguet and J Bouchet and G Geneste and F Bottin, PHYSICAL REVIEW LETTERS, 131, 206101 (2023). (DOI: 10.1103/PhysRevLett.131.206101) (abstract)
How confined spaces induce layered crystallization of Al-Ti alloys, D Zhang and YJ Ma and J Huang and JP Qian and ZC Li and WK Wu and H Li, MATERIALS TODAY COMMUNICATIONS, 37, 107456 (2023). (DOI: 10.1016/j.mtcomm.2023.107456) (abstract)
Cellulose fiber-enabled mitigation of polysulfide shuttling and dendritic lithium growth in lithium-sulfur batteries, YC Zhou and RX Chen and JJ He and XD Li, JOURNAL OF POWER SOURCES, 584, 233595 (2023). (DOI: 10.1016/j.jpowsour.2023.233595) (abstract)
Light in correlated disordered media, K Vynck and R Pierrat and R Carminati and LS Froufe-Pérez and F Scheffold and R Sapienza and S Vignolini and JJ Saenz, REVIEWS OF MODERN PHYSICS, 95, 045003 (2023). (DOI: 10.1103/RevModPhys.95.045003) (abstract)
Exploring the viscosity and structural behavior of confined hydrogen: A molecular dynamics approach, F Yousefi and O Farzadian and M Shafiee, JOURNAL OF MOLECULAR LIQUIDS, 390, 123028 (2023). (DOI: 10.1016/j.molliq.2023.123028) (abstract)
Radiative heat exchange driven by acoustic vibration modes between two solids at the atomic scale, MG Viloria and Y Guo and S Merabia and R Messina and P Ben-Abdallah, PHYSICAL REVIEW B, 108, L201402 (2023). (DOI: 10.1103/PhysRevB.108.L201402) (abstract)
Insight into the effect of side chains on thermal transport of organic semiconductors, C Yang and WT Wang and BY Peng and WX Ji and XY Wang, NANOSCALE, 15, 19099-19109 (2023). (DOI: 10.1039/d3nr04275h) (abstract)
Mechanical Properties of Low-Molecular-Weight Peptide Hydrogels Improved by Thiol-Ene Click Chemistry, YS Xiong and XH Hu and JJ Ding and XZ Wang and ZX Xue and YZ Niu and SH Zhang and CM Sun and WL Xu, LANGMUIR, 39, 16750-16759 (2023). (DOI: 10.1021/acs.langmuir.3c01906) (abstract)
Reactive force field potential with shielded long-range Coulomb interaction: Application to graphene-water capacitors, U Nwankwo and CH Lam and N Onofrio, JOURNAL OF APPLIED PHYSICS, 134, 184502 (2023). (DOI: 10.1063/5.0173333) (abstract)
Inducing stratification of colloidal mixtures with a mixed binary solvent, BH Liu and GS Grest and SF Cheng, SOFT MATTER, 19, 9195-9205 (2023). (DOI: 10.1039/d3sm01192e) (abstract)
Accurate Force Fields for Atomistic Simulations of Oxides, Hydroxides, and Organic Hybrid Materials up to the Micrometer Scale, K Kanhaiya and M Nathanson and PJ In't Veld and C Zhu and I Nikiforov and EB Tadmor and YK Choi and W Im and RK Mishra and H Heinz, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8293-8322 (2023). (DOI: 10.1021/acs.jctc.3c00750) (abstract)
Grain size dependence of grain rotation under high pressure and high temperature, Q Liu and ZW Xiong and XR Liu and LM Fang and C Lv and J Yang and Y Liu and YJ Zhang and WK Zhu and J Li and YY Yu and ZP Gao, JOURNAL OF APPLIED PHYSICS, 134, 185903 (2023). (DOI: 10.1063/5.0164783) (abstract)
Understanding the influence of secondary building units on the thermal conductivity of metal-organic frameworks via high-throughput computational screening, YC Lin and RH Cheng and TG Liang and WX Wu and S Li and W Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 32407-32415 (2023). (DOI: 10.1039/d3cp04640k) (abstract)
Effect of temperature, pressure, crystal defect types, and densities on the mechanical behavior of tungsten under tensile deformation: A molecular dynamics simulation study, A Alivaliollahi and G Alahyarizadeh and A Minuchehr, NUCLEAR MATERIALS AND ENERGY, 37, 101555 (2023). (DOI: 10.1016/j.nme.2023.101555) (abstract)
Reaction analysis and the removal mechanism of organic contaminants in plasma cleaning: a molecular dynamics simulation, QS Bai and XJ Liu and H Sun and YH Li and XS Xu and P Zhang, NEW JOURNAL OF CHEMISTRY, 47, 22508-22517 (2023). (DOI: 10.1039/d3nj04298g) (abstract)
Hydrophobicity of molecular-scale textured surfaces: The case of zeolitic imidazolate frameworks, an atomistic perspective, A Le Donne and JD Littlefair and M Tortora and S Merchiori and L Bartolomé and Y Grosu and S Meloni, JOURNAL OF CHEMICAL PHYSICS, 159, 184709 (2023). (DOI: 10.1063/5.0173110) (abstract)
Gaussian representation of coarse-grained interactions of liquids: Theory, parametrization, and transferability, J Jin and J Hwang and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 159, 184105 (2023). (DOI: 10.1063/5.0160567) (abstract)
Osmotic swelling behavior of surface-charged ionic microgels, MO Alziyadi and AR Denton, JOURNAL OF CHEMICAL PHYSICS, 159, 184901 (2023). (DOI: 10.1063/5.0161027) (abstract)
Heat conductivity from energy-density fluctuations, E Drigo and MG Izzo and S Baroni, JOURNAL OF CHEMICAL PHYSICS, 159, 184107 (2023). (DOI: 10.1063/5.0168732) (abstract)
Effect of grain-boundary character on segregation of vacancies: Thermodynamic aspects, S Mridha and A Choudhury and K Subramanian, PHYSICAL REVIEW MATERIALS, 7, 113605 (2023). (DOI: 10.1103/PhysRevMaterials.7.113605) (abstract)
Molecular Dynamics Study of Silicon Carbide Using an Ab Initio-Based Neural Network Potential: Effect of Composition and Temperature on Crystallization Behavior, J Lim and Y Shim and J Park and H Yoon and M Shim and YG Kim and DS Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22692-22703 (2023). (DOI: 10.1021/acs.jpcc.3c04224) (abstract)
Analysis and Augmentation of Guest-Host Interaction Energy Models as CHA and AEI Zeolite Crystallization Phase Predictors, C Waitt and XY Gao and R Gounder and A Debellis and S Prasad and A Moini and WF Schneider, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22740-22751 (2023). (DOI: 10.1021/acs.jpcc.3c05421) (abstract)
The boson peak in silicate glasses: insight from molecular dynamics, A El Hamdaoui and E Ghardi and A Atila and H Jabraoui and M Badawi and A Hasnaoui and S Ouaskit, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 31270-31280 (2023). (DOI: 10.1039/d3cp02912c) (abstract)
Structure, Dynamics, and Hydrogen Transport in Amorphous Polymers: An Analysis of the Interplay between Free Volume Element Distribution and Local Segmental Dynamics from Molecular Dynamics Simulations, M Al Otmi and F Willmore and J Sampath, MACROMOLECULES, 56, 9042-9053 (2023). (DOI: 10.1021/acs.macromol.3c01508) (abstract)
Universal interatomic potential for perovskite oxides, J Wu and JY Yang and YJ Liu and D Zhang and YD Yang and YZ Zhang and LF Zhang and S Liu, PHYSICAL REVIEW B, 108, L180104 (2023). (DOI: 10.1103/PhysRevB.108.L180104) (abstract)
K-Means Clustering Coarse-Graining (KMC-CG): A Next Generation Methodology for Determining Optimal Coarse-Grained Mappings of Large Biomolecules, JB Wu and WZ Xue and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8987-8997 (2023). (DOI: 10.1021/acs.jctc.3c01053) (abstract)
Environmental memory boosts group formation of clueless individuals, CS Dias and M Trivedi and G Volpe and NAM Araújo and G Volpe, NATURE COMMUNICATIONS, 14, 7324 (2023). (DOI: 10.1038/s41467-023-43099-0) (abstract)
Targeting the Spike: Repurposing Mithramycin and Dihydroergotamine to Block SARS-CoV-2 Infection, S Stagnoli and G Macari and P Corsi and B Capone and A Vidaurrazaga and J Ereño-Orbea and A Ardá and F Polticelli and J Jiménez-Barbero and NGA Abrescia and I Coluzza, ACS OMEGA, 8, 43490-43499 (2023). (DOI: 10.1021/acsomega.3c02921) (abstract)
Insight of temperature and density-driven transition of sawtooth penta- silicene nanoribbons via molecular dynamics study, HA Huy and TQ Tuan and VT Tri and NH Yen and OK Le and QD Ho and NT Long, MATERIALS TODAY COMMUNICATIONS, 37, 107490 (2023). (DOI: 10.1016/j.mtcomm.2023.107490) (abstract)
Molecular insight into water desalination mechanism through g-C3N4 nano-slit membranes: Effect of slit sizes, terminal groups, and number of layers, MR Madhoush and MH Sarrafzadeh and A Hosseinian, JOURNAL OF MOLECULAR LIQUIDS, 392, 123532 (2023). (DOI: 10.1016/j.molliq.2023.123532) (abstract)
Effects of temperature and strain rate on dynamic crack propagation in brittle silicon, CY Wang and XQ Sun and QL Xue and CL Li and W Wang and FX Song and JY Mo, MATERIALS TODAY COMMUNICATIONS, 37, 107542 (2023). (DOI: 10.1016/j.mtcomm.2023.107542) (abstract)
Size matters: asphaltenes with enlarged aromatic cores promote heat transfer in organic phase-change materials, AD Glova and VM Nazarychev and SV Larin and AA Gurtovenko and SV Lyulin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 32196-32207 (2023). (DOI: 10.1039/d3cp02953k) (abstract)
Cross-stream oscillations in the granular flow through a vertical channel, B Debnath and KK Rao and V Kumaran, JOURNAL OF FLUID MECHANICS, 975, A10 (2023). (DOI: 10.1017/jfm.2023.853) (abstract)
Molecular Dynamics Simulation Study on High Temperature Oxidation Mechanism of n-Propylbenzene, ZH Zhou and SH Wang and DC Huang and B Liu and HB Ning, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 44, 20230276 (2023). (DOI: 10.7503/cjcu20230276) (abstract)
Investigation of interfacial matching between 3C-SiC substrate crystals and its surface layer deposited Cu elements using molecular dynamics simulations, Y Gao and Q Xie and TH Gao and WS Yang and LX Li and YT Liu and Q Chen and Z Tian and YC Liang and QQ Xiao, SURFACES AND INTERFACES, 43, 103600 (2023). (DOI: 10.1016/j.surfin.2023.103600) (abstract)
Extended X-ray absorption fine structure of dynamically-compressed copper up to 1 terapascal, H Sio and A Krygier and DG Braun and RE Rudd and SA Bonev and F Coppari and M Millot and DE Fratanduono and N Bhandarkar and M Bitter and DK Bradley and PC Efthimion and JH Eggert and L Gao and KW Hill and R Hood and W Hsing and N Izumi and G Kemp and B Kozioziemski and OL Landen and K Le Galloudec and TE Lockard and A Mackinnon and JM Mcnaney and N Ose and HS Park and BA Remington and MB Schneider and S Stoupin and DB Thorn and S Vonhof and CJ Wu and Y Ping, NATURE COMMUNICATIONS, 14, 7046 (2023). (DOI: 10.1038/s41467-023-42684-7) (abstract)
Plastic Deformation in Aluminum Columnar Nanograins, SJ Dong and CZ Zhou, JOM (2023). (DOI: 10.1007/s11837-023-06247-x) (abstract)
Dual-Side Fabrication of Nanopores on Bilayer Graphene Membranes for Selective Ion Transport, H Qi and ZY Zhang and L Li and WH Yang and Y Tao and KD Bi, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22646-22653 (2023). (DOI: 10.1021/acs.jpcc.3c04886) (abstract)
Extension of the MolMod Database to Transferable Force Fields, S Schmitt and G Kanagalingam and F Fleckenstein and D Froescher and H Hasse and S Stephan, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 63, 7148-7158 (2023). (DOI: 10.1021/acs.jcim.3c01484) (abstract)
Cathode Atomic Structures and Their Electrolyte Interfaces in Lithium- sulfur Batteries, T Duivenvoorden and S Sanderson and DJ Searles, BATTERIES & SUPERCAPS (2023). (DOI: 10.1002/batt.202300324) (abstract)
Theta Temperature Depression of Mechanically Interlocked Polymers: 2catenane as a Model Polymer, H Guo and K Qian and M Tsige, MACROMOLECULES, 56, 9164-9174 (2023). (DOI: 10.1021/acs.macromol.3c01509) (abstract)
Combined Theoretical and Experimental Study of the Moire Dislocation Network at the SrTiO3-(La,Sr)(Al,Ta)O3 Interface, C Ricca and E Skoropata and MD Rossell and R Erni and U Staub and U Aschauer, ACS APPLIED MATERIALS & INTERFACES, 15, 53678-53687 (2023). (DOI: 10.1021/acsami.3c10958) (abstract)
Toward Metal Extraction from Regolith: Theoretical Investigation of the Solvation Structure and Dynamics of Metal Ions in Ionic Liquids, AF Islam and S Banerjee, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9985-9996 (2023). (DOI: 10.1021/acs.jpcb.3c04057) (abstract)
Nucleation Rate of N2 and O2 in Cryogenic H2 and He, JO Song and JD Berry and E Goudeli, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9976-9984 (2023). (DOI: 10.1021/acs.jpcb.3c03364) (abstract)
Accuracy Assessment of Atomistic Neural Network Potentials: The Impact of Cutoff Radius and Message Passing, JF Xia and YL Zhang and B Jiang, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 9874-9883 (2023). (DOI: 10.1021/acs.jpca.3c06024) (abstract)
Transition from electron-dominated to phonon-driven thermal transport in tungsten under extreme pressures, N Bhatt and P Karna and S Thakur and A Giri, PHYSICAL REVIEW MATERIALS, 7, 115001 (2023). (DOI: 10.1103/PhysRevMaterials.7.115001) (abstract)
Advanced-Glycation Endproducts: How cross-linking properties affect the collagen fibril behavior, J Kamml and C Acevedo and DS Kammer, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 148, 106198 (2023). (DOI: 10.1016/j.jmbbm.2023.106198) (abstract)
Effect of the Temperature on Interfacial Properties of CO2/H2 Mixtures Contacting with Brine and Hydrophilic Silica by Molecular Dynamics Simulations, C Chen and J Xia and H Bahai, ENERGY & FUELS, 37, 18986-18995 (2023). (DOI: 10.1021/acs.energyfuels.3c03164) (abstract)
Comprehensive scrutiny of surface mechanical parameters of graphyne- based materials for metal-ions and metal-air batteries applications: A perspective and a hybrid atomistic-continuum model, A Azizi and R Momen and S Rezaee and M Hosseini and F Heydarian and AQ Pan, JOURNAL OF ENERGY STORAGE, 74, 109478 (2023). (DOI: 10.1016/j.est.2023.109478) (abstract)
Molecular investigation on temperature-dependent mechanical properties of PMMA/CNT nanocomposite, JF Wang and PH Li and XB Tian and SQ Shi and LH Tam, ENGINEERING FRACTURE MECHANICS, 293, 109705 (2023). (DOI: 10.1016/j.engfracmech.2023.109705) (abstract)
Molecular Insights into the Salinity Effects on Movability of Oil-Brine in Shale Nanopore-Throat Systems, YX Cheng and XC Lu and Q Li and XD Liu, LANGMUIR, 39, 16494-16502 (2023). (DOI: 10.1021/acs.langmuir.3c02421) (abstract)
Solubility Equilibrium Isotope Effects of Noble Gases in Water: Theory and Observations, AM Seltzer and SA Shackleton and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9802-9812 (2023). (DOI: 10.1021/acs.jpcb.3c05651) (abstract)
Anisotropic Interlayer Force Field for Group-VI Transition Metal Dichalcogenides, WW Jiang and R Sofer and X Gao and A Tkatchenko and L Kronik and WE Ouyang and M Urbakh and O Hod, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 9820-9830 (2023). (DOI: 10.1021/acs.jpca.3c04540) (abstract)
Development of a Transferable Force Field between Metal-Organic Framework and Its Polymorph, K Kim and J Kim, ACS OMEGA, 8, 44328-44337 (2023). (DOI: 10.1021/acsomega.3c06937) (abstract)
Stay Hydrated! Impact of Solvation Phenomena on the CO2 Reduction Reaction at Pb(100) and Ag(100) surfaces, O Cheong and T Bornhake and XW Zhu and MH Eikerling, CHEMSUSCHEM, 16, e202300885 (2023). (DOI: 10.1002/cssc.202300885) (abstract)
Structure of Responsive Microgels down to Ultralow Cross-Linkings, N Hazra and A Ninarello and A Scotti and JE Houston and P Mota-Santiago and E Zaccarelli and JJ Crassous, MACROMOLECULES, 57, 339-355 (2023). (DOI: 10.1021/acs.macromol.3c00766) (abstract)
Generation of Amorphous Silica Surfaces with Controlled Roughness, NP Nguyen and BB Laird, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 9831-9841 (2023). (DOI: 10.1021/acs.jpca.3c04955) (abstract)
Proportional scaling molecular dynamics simulations of the wetting experiments of water droplets on ink-patterned printing paper, X Wang and LJ Chen and CL Zhang and XP Zhang and YT Wu and B Wang, RSC ADVANCES, 13, 32852-32857 (2023). (DOI: 10.1039/d3ra05921a) (abstract)
Atomic insights into shock-induced alloying reaction of premixed Ni/Al nanolaminates, YF Xie and JL Shao and R Liu and PW Chen, JOURNAL OF CHEMICAL PHYSICS, 159, 174702 (2023). (DOI: 10.1063/5.0171468) (abstract)
Stress and heat flux via automatic differentiation, MF Langer and JT Frank and F Knoop, JOURNAL OF CHEMICAL PHYSICS, 159, 174105 (2023). (DOI: 10.1063/5.0155760) (abstract)
Janus helices: From fully attractive to hard helices, L Dal Compare and F Romano and JA Wood and A Widmer-Cooper and A Giacometti, JOURNAL OF CHEMICAL PHYSICS, 159, 174905 (2023). (DOI: 10.1063/5.0168766) (abstract)
Single-cell characterization of deformation and dynamics of mesenchymal stem cells in microfluidic systems: A computational study, XJ Qi and SH Ma and XC Jiang and HH Wu and JJ Zheng and S Wang and KQ Han and TY Zhang and JQ Gao and XJ Li, PHYSICAL REVIEW E, 108, 054402 (2023). (DOI: 10.1103/PhysRevE.108.054402) (abstract)
Exploring the structural and mechanical properties of single-Component Mo metallic glasses, M Gounzari and A Kotri and Y Belkassmi and Y Lachtioui and M Sahal, SOLID STATE COMMUNICATIONS, 376, 115373 (2023). (DOI: 10.1016/j.ssc.2023.115373) (abstract)
Development of mechanically-consistent coarse-grained molecular dynamics model: case study of mechanics of spider silk, SM Bashusqeh and NM Pugno, SCIENTIFIC REPORTS, 13, 19316 (2023). (DOI: 10.1038/s41598-023-46376-6) (abstract)
The size and shape of snowflake-shaped polymers in dilute solution: Analytical and numerical approaches, K Haydukivska and V Blavatska and J Paturej, JOURNAL OF MOLECULAR LIQUIDS, 392, 123430 (2023). (DOI: 10.1016/j.molliq.2023.123430) (abstract)
Collective Ion Adsorption on Silica Surfaces Driven by Ion Pairs, KY Wang and B Siboulet and JF Dufrêche, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22315-22335 (2023). (DOI: 10.1021/acs.jpcc.3c05113) (abstract)
Interfacial Interaction between the Ruthenium(IV) Oxide Cluster and Graphitic Carbon Nitride Governing the Photocatalytic Activity, R Ohira and SI Naya and M Fujishima and H Tada, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22076-22084 (2023). (DOI: 10.1021/acs.jpcc.3c05867) (abstract)
Valley-polarized exitonic Mott insulator in WS2/WSe2 moiré superlattice, Z Lian and YZ Meng and L Ma and I Maity and L Yan and QR Wu and X Huang and DX Chen and XT Chen and XY Chen and M Blei and T Taniguchi and K Watanabe and S Tongay and J Lischner and YT Cui and SF Shi, NATURE PHYSICS (2023). (DOI: 10.1038/s41567-023-02266-2) (abstract)
Simple generic picture of tensile toughness in solid polymer blends, D Mukherji and S Agarwal and TE de Oliveira and C Ruscher and J Rottler, PHYSICAL REVIEW MATERIALS, 7, 115601 (2023). (DOI: 10.1103/PhysRevMaterials.7.115601) (abstract)
The curvature effect on the distribution behavior of nonpolar atoms in nano-confined space, MQ Li and D Wang and LF Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 31960-31973 (2023). (DOI: 10.1039/d3cp04399a) (abstract)
Pair-distribution function of active Brownian spheres in three spatial dimensions: simulation results and analytical representation, S Bröker and M te Vrugt and J Jeggle and J Stenhammar and R Wittkowski, SOFT MATTER, 20, 224-244 (2023). (DOI: 10.1039/d3sm00987d) (abstract)
Electromechanical Origin of Phonon Dynamics Exhibiting Tunable Anisotropic Heat Transport in Layered Nanostructures, Y Kim and J Choi, SMALL METHODS (2023). (DOI: 10.1002/smtd.202301200) (abstract)
In-depth theoretical study on the structures of betaine-1,2-propanediol based deep eutectic solvents, N He and QC Chen and J Fan and FH Song and NH Dong, JOURNAL OF MOLECULAR LIQUIDS, 392, 123453 (2023). (DOI: 10.1016/j.molliq.2023.123453) (abstract)
Elucidating microcystin-LR adsorption on pyrolyzed hydrochars via experiments and molecular simulations, C Chambers and H Nagar and S Sharma and MT Reza, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 176, 106243 (2023). (DOI: 10.1016/j.jaap.2023.106243) (abstract)
A ReaxFF and DFT study of effect and mechanism of an electric field on JP-10 fuel pyrolysis, WJ Zhou and WX Zhou and YF Yue and ZJ Jia and L Yang, JOURNAL OF THE ENERGY INSTITUTE, 111, 101445 (2023). (DOI: 10.1016/j.joei.2023.101445) (abstract)
Structural origin of deformation and dynamical heterogeneity in metallic glasses, ZY Yang and LH Dai, PHYSICAL REVIEW MATERIALS, 7, 113601 (2023). (DOI: 10.1103/PhysRevMaterials.7.113601) (abstract)
Multiscale study of enhancing the fracture properties of interfacial transition zone: Insights from molecular dynamics and finite element simulations, BZ Min and X Chen and K Li and ZQ Wang, CONSTRUCTION AND BUILDING MATERIALS, 409, 133846 (2023). (DOI: 10.1016/j.conbuildmat.2023.133846) (abstract)
Atomistic insight into dendrite growth orientation transition in Al-Cu alloy, A Swamy and D Dolce and P Choudhury, MATERIALS TODAY COMMUNICATIONS, 37, 107404 (2023). (DOI: 10.1016/j.mtcomm.2023.107404) (abstract)
Reactive molecular dynamics simulations on the pyrolysis of SF6, HT Li and FP Zeng and MX Zhang and KX Zhu and Q Yao and J Tang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 445503 (2023). (DOI: 10.1088/1361-6463/ace78e) (abstract)
A multiscale approach to uncover the self-assembly of ligand-covered palladium nanocubes, XY Chen and T Vo and P Clancy, SOFT MATTER, 19, 8625-8634 (2023). (DOI: 10.1039/d3sm01140b) (abstract)
Molecular dynamics study on the mechanical behavior of vertically aligned γ-graphdiyne-graphene heterostructures under tension, ZZ Wang and HY Zhang and X Sun and YM Huo, MATERIALS TODAY COMMUNICATIONS, 37, 107465 (2023). (DOI: 10.1016/j.mtcomm.2023.107465) (abstract)
The effect of nanopores on the mechanism of martensitic transformation in pure iron during the heating-cooling cycle: A molecular dynamics study, QH Li and CC Wang and B Liu and LS Yang and R Ma and F Han and ZH Zhang and CK Li and H Wang and ZB Dong, MATERIALS TODAY COMMUNICATIONS, 37, 107481 (2023). (DOI: 10.1016/j.mtcomm.2023.107481) (abstract)
Occurrence state and nuclear magnetic resonance relaxation characteristics of confined water in quartz nanopores, Q Sun and YS Gu and ZY Xie and LY Yu and XM Ge and WJ Fang and B Liu, MOLECULAR PHYSICS (2023). (DOI: 10.1080/00268976.2023.2274964) (abstract)
Impact of the Ionomer/Carbon Ratio and Pt Loading on the Three-Phase Boundary in a Cathodic Catalytic Layer via Coarse-Grained Molecular Dynamics Simulation, SK Jiang and JL Pan and MM Deng and MT Li and N Yang and L Li and ZD Wei, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 21963-21970 (2023). (DOI: 10.1021/acs.jpcc.3c04754) (abstract)
Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions, TTB Le and AR Finney and AD Zen and T Bui and WJ Tay and K Chellappah and M Salvalaglio and A Michaelides and A Striolo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1612-1624 (2023). (DOI: 10.1021/acs.jctc.3c00719) (abstract)
GPU-accelerated artificial neural network potential for molecular dynamics simulation, M Zhang and K Hibi and J Inoue, COMPUTER PHYSICS COMMUNICATIONS, 285, 108655 (2023). (DOI: 10.1016/j.cpc.2022.108655) (abstract)
Mechanical properties of Sb2Te3 nanostructures under tensile loading, TY Lai, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, SN1009 (2023). (DOI: 10.35848/1347-4065/acebfc) (abstract)
Effect of crosslinking fraction, hardener functionality and topological quality on stress recovery of thermoset shape memory polymers: a coarse- grained molecular dynamics study, P Nourian and CD Wick and AJ Peters, SMART MATERIALS AND STRUCTURES, 32, 115001 (2023). (DOI: 10.1088/1361-665X/acfa7d) (abstract)
Thermoporoelastic Moduli from Molecular Fluctuations and Application to Moisture Effect on Amorphous Cellulose, L Brochard, JOURNAL OF ENGINEERING MECHANICS, 149, 04023087 (2023). (DOI: 10.1061/JENMDT.EMENG-7020) (abstract)
Smoothed Particle Hydrodynamics Modeling of Electrodeposition and Dendritic Growth Under Migration- and Diffusion-Controlled Mass Transport, A Cannon and JG Mcdaniel and E Ryan, JOURNAL OF ELECTROCHEMICAL ENERGY CONVERSION AND STORAGE, 20, 041006 (2023). (DOI: 10.1115/1.4056327) (abstract)
Space-resolved line shape model for sputtered atoms of finite-size targets, M Sackers and O Marchuk and S Ertmer and S Brezinsek and A Kreter, PHYSICA SCRIPTA, 98, 115603 (2023). (DOI: 10.1088/1402-4896/acfe4a) (abstract)
The role of various heterostructures on radiation tolerance of Cu-based nanocomposites, M Amini and B Azadegan, PHYSICA SCRIPTA, 98, 115406 (2023). (DOI: 10.1088/1402-4896/acfc7e) (abstract)
Decoding the nanoscale porosity in serpentinites from multidimensional electron microscopy and discrete element modelling, A Chogani and O Plümper, CONTRIBUTIONS TO MINERALOGY AND PETROLOGY, 178, 78 (2023). (DOI: 10.1007/s00410-023-02062-4) (abstract)
Studying the mechanical behavior of a generic thermoplastic by means of a fast coarse-grained molecular dynamics model, V Dötschel and S Pfaller and M Ries, POLYMERS & POLYMER COMPOSITES, 31, 09673911231208590 (2023). (DOI: 10.1177/09673911231208590) (abstract)
Atomistic Insight into the Role of Porous Structure in Accommodating the Volume Expansion of Silicon Anodes for Lithium-Ion Batteries, P Untarabut and K Banlusan, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 170, 110512 (2023). (DOI: 10.1149/1945-7111/ad0757) (abstract)
Influence of strong Coulomb coupling on diffusion in atmospheric pressure plasmas, MD Acciarri and C Moore and SD Baalrud, PLASMA SOURCES SCIENCE & TECHNOLOGY, 32, 115004 (2023). (DOI: 10.1088/1361-6595/ad0743) (abstract)
Molecular dynamics simulations study on equilibrium, transport, and interfacial properties of H2S-brine systems under conditions typical of geological sequestration, YH Dehaghani and M Assareh and F Feyzi, ENVIRONMENTAL EARTH SCIENCES, 82, 541 (2023). (DOI: 10.1007/s12665-023-11246-x) (abstract)
Anomalous Thermal Transport across the Superionic Transition in Ice, R Qiu and QY Zeng and H Wang and DD Kang and XX Yu and JY Dai, CHINESE PHYSICS LETTERS, 40, 116301 (2023). (DOI: 10.1088/0256-307X/40/11/116301) (abstract)
Exploration of Oil/Water/Gas Occurrence State in Shale Reservoir by Molecular Dynamics Simulation, LH Sun and NH Jia and C Feng and L Wang and SY Liu and W Lyu, ENERGIES, 16, 7253 (2023). (DOI: 10.3390/en16217253) (abstract)
Effect of pressure on slip length of supercritical water flow in graphene nanochannels, M Dong and JL Xu and Y Wang, PHYSICS OF FLUIDS, 35, 112003 (2023). (DOI: 10.1063/5.0171313) (abstract)
Investigation of the decomposition mechanism of MTNP melt-cast explosive at different temperatures and pressures through ReaxFF/lg molecular dynamics simulations, JS Mao and BG Wang and R Zhu and YF Chen and JB Fu, JOURNAL OF MOLECULAR MODELING, 29, 354 (2023). (DOI: 10.1007/s00894-023-05760-9) (abstract)
3D Printing of Sustainable Coal Polymer Composites: Study of Processing, Mechanical Performance, and Atomistic Matrix-Filler Interaction, LE Veley and C Ugwumadu and JP Trembly and DA Drabold and Y Al-Majali, ACS APPLIED POLYMER MATERIALS, 5, 9286-9296 (2023). (DOI: 10.1021/acsapm.3c01784) (abstract)
Mechanisms of Shock Dissipation in Semicrystalline Polyethylene, JP Mikhail and GC Rutledge, POLYMERS, 15, 4262 (2023). (DOI: 10.3390/polym15214262) (abstract)
A Comparative Study of Gallium-, Xenon-, and Helium-Focused Ion Beams for the Milling of GaN, S Jiang and V Ortalan, NANOMATERIALS, 13, 2898 (2023). (DOI: 10.3390/nano13212898) (abstract)
Study on the Stability of Cu-Ni Cluster Components and the Effect of Strain on Its Structure, XC Zeng and CZ He and XJ Li and QD Hu, MATERIALS, 16, 6952 (2023). (DOI: 10.3390/ma16216952) (abstract)
Observing femtosecond orbital dynamics in ultrafast Ge melting with time-resolved resonant X-ray scattering, H Lee and JY Ahn and SH Chun and DH Cho and D Sung and C Jung and J Shin and J Hwang and SS Ha and H Jang and BG Cho and S Kim and J Park and D Nam and I Eom and JH Shim and DY Noh and Y Ihm and C Song, IUCRJ, 10, 700-707 (2023). (DOI: 10.1107/S2052252523007935) (abstract)
Molecular Dynamics Simulations of Amylose- and Cellulose-Based Selectors and Related Enantioseparations in Liquid Phase Chromatography, R Dallocchio and A Dessì and B Sechi and P Peluso, MOLECULES, 28, 7419 (2023). (DOI: 10.3390/molecules28217419) (abstract)
MD simulation of chemically enhanced polishing of 6H-SiC in aqueous H2O2, SY Yang and XL Li and YT Zhao and M Al-amin and L Grondahl and MY Lu and CF Cheung and H Huang, JOURNAL OF MANUFACTURING PROCESSES, 107, 515-528 (2023). (DOI: 10.1016/j.jmapro.2023.10.056) (abstract)
Anomalous tensile strength and thermal expansion, and low thermal conductivity in wide band gap boron monoxide monolayer, B Mortazavi and F Shojaei and F Ding and XY Zhuang, FLATCHEM, 42, 100575 (2023). (DOI: 10.1016/j.flatc.2023.100575) (abstract)
Collision Cascade in a Silicon-Based Device under Energetic Ar Ions Irradiation, GY Liang and BM Xu and XY Wei, COATINGS, 13, 1828 (2023). (DOI: 10.3390/coatings13111828) (abstract)
Control of thermodynamic liquid-liquid phase transition in a fragility- tunable glassy model, HR Qin and CS Lee and YJ Lü, PHYSICAL REVIEW E, 108, 055301 (2023). (DOI: 10.1103/PhysRevE.108.055301) (abstract)
Transmission Electron Microscopy and Molecular Dynamic Study of Ion Tracks in Nanocrystalline Y2Ti2O7: Particle Size Effect on Track Formation Threshold, A Ibrayeva and J O'Connell and A Mutali and R Rymzhanov and V Skuratov, CRYSTALS, 13, 1534 (2023). (DOI: 10.3390/cryst13111534) (abstract)
Mass transport and thermal properties of liquid (melting to boiling point) tungsten: a molecular dynamics simulations, DR Gohil and A Shankar and NK Bhatt, PHYSICA SCRIPTA, 98, 115963 (2023). (DOI: 10.1088/1402-4896/ad0269) (abstract)
BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids, E Roos and D Sebastiani and M Brehm, MOLECULES, 28, 7592 (2023). (DOI: 10.3390/molecules28227592) (abstract)
The effect of binding energy on optimizing the interfacial thermal transport in metal-MoS2-dielectric nanostructures, J Zhou and HB Zhao and XH Fan and KP Yuan and ZT Wang and ZY Zhang and DH Li and XL Zhang and HS Chen and DW Tang and XH Zheng and J Zhu, MATERIALS TODAY PHYSICS, 38, 101272 (2023). (DOI: 10.1016/j.mtphys.2023.101272) (abstract)
Ion Partition in Polyelectrolyte Gels and Nanogels, A Chremos and M Mussel and JF Douglas and F Horkay, GELS, 9, 881 (2023). (DOI: 10.3390/gels9110881) (abstract)
Artificial Neural Networks for Predicting Mechanical Properties of Crystalline Polyamide12 via Molecular Dynamics Simulations, C Tamur and SF Li and DNL Zeng and BJ Edwards, POLYMERS, 15, 4254 (2023). (DOI: 10.3390/polym15214254) (abstract)
The Effect of Copper-Graphene Composite Architecture on Thermal Transport Efficiency, AM Kazakov and GF Korznikova and II Tuvalev and AA Izosimov and EA Korznikova, MATERIALS, 16, 7199 (2023). (DOI: 10.3390/ma16227199) (abstract)
Structural Effect on the Dielectric Constant of Hydrocarbon Liquids: A Molecular Dynamics Study Using the Drude Polarizable Force Field, K Sasaki and T Yamashita, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 96, 1258-1261 (2023). (DOI: 10.1246/bcsj.20230100) (abstract)
Influence of Temperature and Incidence Angle on the Irradiation Cascade Effect of 6H-SiC: Molecular Dynamics Simulations, YL Chen and HX Liu and C Yan and H Wei, MICROMACHINES, 14, 2126 (2023). (DOI: 10.3390/mi14112126) (abstract)
Modeling for Heterogeneous Oxidative Aging of Polymers Using Coarse- Grained Molecular Dynamics, T Ishida and Y Doi and T Uneyama and Y Masubuchi, MACROMOLECULES, 56, 8474-8483 (2023). (DOI: 10.1021/acs.macromol.3c01708) (abstract)
Molecular Dynamics Simulation of Interaction between Edge Dislocations and Stable β-Phase Precipitates in Aluminum Alloy, JY Li and XC Qiu and SN Kong and Z Zhang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 260, 2300246 (2023). (DOI: 10.1002/pssb.202300246) (abstract)
Temperature-Dependent Cascades in Irradiated InxGa1-xN (x < 0.34) Materials, Y Li and ST Jiang and HY He and XL Wang, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 70, 2442-2449 (2023). (DOI: 10.1109/TNS.2023.3325931) (abstract)
On the interaction of migrating {1126} twin boundary with nucleus of {1012} twin in Mg at T→0 K, R Verma and A Ostapovets, LOW TEMPERATURE PHYSICS, 49, 1257-1262 (2023). (DOI: 10.1063/10.0021370) (abstract)
Molecular Dynamics Simulation of Structural Features and Ionic Mobility of N(CnH2n+1)4BF4 Organic Salts (n=2, 4), II Gainutdinov and NF Uvarov and M Dong, JOURNAL OF STRUCTURAL CHEMISTRY, 64, 2148-2156 (2023). (DOI: 10.1134/S0022476623110124) (abstract)
Folding kinetics of an entangled protein, L Salicari and M Baiesi and E Orlandini and A Trovato, PLOS COMPUTATIONAL BIOLOGY, 19, e1011107 (2023). (DOI: 10.1371/journal.pcbi.1011107) (abstract)
A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals, A Reinhardt and PY Chew and BQ Cheng, JOURNAL OF CHEMICAL PHYSICS, 159, 184110 (2023). (DOI: 10.1063/5.0173341) (abstract)
Transferability of interatomic potentials for germanene (2D germanium), M Mazdziarz, JOURNAL OF APPLIED PHYSICS, 134, 184303 (2023). (DOI: 10.1063/5.0173745) (abstract)
Challenges of high-fidelity virtual reactor for exascale computing and research progress of China Virtual Reactor, X Lu and Y Li and DD Chen and GS Chu and A Wang, NUCLEAR ENGINEERING AND DESIGN, 413, 112566 (2023). (DOI: 10.1016/j.nucengdes.2023.112566) (abstract)
Tensile Behavior of Single-Crystal Nickel Containing Void Defects: Void Growth and Coalescence Mechanisms, S Kun and L Hao and LS Wang and D Jun and JH Yi and SQ Lu and H Xia, RARE METAL MATERIALS AND ENGINEERING, 52, 3767-3777 (2023). (DOI: 10.12442/j.issn.1002-185X.20230187) (abstract)
Molecular Dynamics Study on Effect of Ion Implantation on Mechanical Properties of Single Crystal Germanium, DD Lu and S Li and KB Tang and LT Wang and Z Chen, RARE METAL MATERIALS AND ENGINEERING, 52, 3736-3740 (2023). (DOI: 10.12442/j.issn.1002-185X.20230236) (abstract)
Preparation and Mechanical Properties of Bicontinuous Phase Mg-Ti Composite, WF Liang and LX Lian and ZF Lin and Y Liu, RARE METAL MATERIALS AND ENGINEERING, 52, 3715-3722 (2023). (DOI: 10.12442/j.issn.1002-185X.20230229) (abstract)
Spall characteristics of three-dimensional graphene networks with embedded copper: A molecular dynamics study, YC Wu and JL Shao and Y Mei and XA Mu and PW Chen, MECHANICS OF MATERIALS, 186, 104803 (2023). (DOI: 10.1016/j.mechmat.2023.104803) (abstract)
Insights into the auxetic behavior of graphene: A study on the temperature dependence of Poisson's ratio and in-plane moduli, A Pacheco-Sanjuán and RC Batra, CARBON, 215, 118416 (2023). (DOI: 10.1016/j.carbon.2023.118416) (abstract)
Unveiling the anatomy of mode-coupling theory, I Pihlajamaa and VE Debets and CCL Laudicina and LMC Janssen, SCIPOST PHYSICS, 15, 217 (2023). (DOI: 10.21468/SciPostPhys.15.5.217) (abstract)
Adsorption of CO2 on Gold Surfaces: Adsorbate Density Assumption Investigated Using Molecular Dynamics Simulations, M Sekulla and M Kohns and M Richter, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 19884-19892 (2023). (DOI: 10.1021/acs.iecr.3c01993) (abstract)
Effectiveness of DPD Simulations to Predict the Dynamics of Polymer Chains in Solutions at Equilibrium and Steady Shear Flows, P Kumar and S Jana and H Shyam and IS Dalal, MACROMOLECULAR THEORY AND SIMULATIONS, 32, 2300045 (2023). (DOI: 10.1002/mats.202300045) (abstract)
Scaling Solute-Solvent Distances to Improve Solubility and Ion Paring Predictions in Rigid Ion Models, Y Sun and D Zhang and A Bashir and CC Li and ZC Fan, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9575-9586 (2023). (DOI: 10.1021/acs.jpcb.3c05993) (abstract)
Atomistic Modeling Approach for Predicting Association of Photoacid Generators in Extreme Ultraviolet Polymeric Photoresists, BP Prajwal and JM Blackwell and P Theofanis and FA Escobedo, CHEMISTRY OF MATERIALS, 35, 9050-9063 (2023). (DOI: 10.1021/acs.chemmater.3c01750) (abstract)
Design of Nanoporous Materials as Reverse Osmosis Membranes for Boron Removal: Pore Shape Matters, MY Huang and Q Lyu and SC Chien and LC Lin, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 21740-21748 (2023). (DOI: 10.1021/acs.jpcc.3c04901) (abstract)
Abnormal CO2 and H2O Diffusion in CALF-20(Zn) Metal-Organic Framework: Fundamental Understanding of CO2 Capture, Y Magnin and E Dirand and G Maurin and PL Llewellyn, ACS APPLIED NANO MATERIALS, 6, 19963-19971 (2023). (DOI: 10.1021/acsanm.3c03752) (abstract)
Local Mechanism Governs Global Reinforcement of Nanofiller-Hydrogel Composites, I Dellatolas and M Bantawa and B Damerau and M Guo and T Divoux and E Del Gado and I Bischofberger, ACS NANO, 17, 20939-20948 (2023). (DOI: 10.1021/acsnano.3c00716) (abstract)
Effect of confinement and topology: 2-TIPS vs. MIPS, N Venkatareddy and J Mandal and PK Maiti, SOFT MATTER, 19, 8561-8576 (2023). (DOI: 10.1039/d3sm00796k) (abstract)
Quantum corrections to molecular dynamics simulations of specific heat capacities of thin ices: Role of adsorption and quasi-liquid layers at interfaces, SC Wang and WP Zhao and LP Zhou and XZ Du, JOURNAL OF MOLECULAR LIQUIDS, 391, 123418 (2023). (DOI: 10.1016/j.molliq.2023.123418) (abstract)
Effect of graphene on the surface nanomechanical behavior and subsurface layer of GaN damage during nanogrinding using molecular dynamics simulation, TH Gao and SY Mao and LX Li and Z Zhang and Q Chen and Q Xie, MICRO AND NANOSTRUCTURES, 184, 207694 (2023). (DOI: 10.1016/j.micrna.2023.207694) (abstract)
Kinetic mechanisms of methane hydrate replacement and carbon dioxide hydrate reorganization, ZD Li and BC Gan and Z Li and HX Zhang and DJ Wang and YZ Zhang and YA Wang, CHEMICAL ENGINEERING JOURNAL, 477, 146973 (2023). (DOI: 10.1016/j.cej.2023.146973) (abstract)
Effect of Al2Cu constituent layer thickness discrepancy on the tensile mechanical behavior of Cu/Al2Cu/Al layered composites: a molecular dynamics simulation, XQ Bian and AQ Wang and JP Xie and P Liu and ZP Mao and ZW Liu, NANOTECHNOLOGY, 34, 445702 (2023). (DOI: 10.1088/1361-6528/acec7c) (abstract)
High Energy Absorption Nacre-Like Calcium Silicate Hydrate (C-S-H) Composite Toward Elastic Cementitious Materials, X Liu and P Feng and CR Agudo and HW Sun and XH Yu and J Avaro and JL Huang and DS Hou and QP Ran and JX Hong and JP Liu and CW Miao and H Cölfen, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202307437) (abstract)
Fast-charging capability of graphite-based lithium-ion batteries enabled by Li3P-based crystalline solid-electrolyte interphase, SB Tu and B Zhang and Y Zhang and ZH Chen and XC Wang and RM Zhan and YT Ou and WY Wang and XR Liu and XR Duan and L Wang and YM Sun, NATURE ENERGY (2023). (DOI: 10.1038/s41560-023-01387-5) (abstract)
Age-hardening behavior of the extruded Al 7075/Mg EW75 composite, C Wang, MATERIALS TODAY COMMUNICATIONS, 37, 107443 (2023). (DOI: 10.1016/j.mtcomm.2023.107443) (abstract)
DNA supercoiling in bacteria: state of play and challenges from a viewpoint of physics based modeling, I Junier and E Ghobadpour and O Espeli and R Everaers, FRONTIERS IN MICROBIOLOGY, 14, 1192831 (2023). (DOI: 10.3389/fmicb.2023.1192831) (abstract)
Unveiling mechanisms of self-healing in CoCrFeMnNi/HfNbTaTiZr dual- phase high-entropy alloys: A molecular dynamics simulation study, SP Ju and CH Yang and HY Chen, MATERIALS TODAY COMMUNICATIONS, 37, 107421 (2023). (DOI: 10.1016/j.mtcomm.2023.107421) (abstract)
Atomic insights into the effects of Al element on the nanoindentation behavior of single-crystal FeNiCoCr-based multicomponent alloys, KF Gan and DS Yan and Y Zhang and PD Niu, MATERIALS TODAY COMMUNICATIONS, 37, 107433 (2023). (DOI: 10.1016/j.mtcomm.2023.107433) (abstract)
New understanding of one-dimensional thermal glide of a nano-sized prismatic dislocation loop in bcc iron: an atomic scale study, M Vijendran and R Matsumoto and S Taketomi, MATERIALS TODAY COMMUNICATIONS, 37, 107387 (2023). (DOI: 10.1016/j.mtcomm.2023.107387) (abstract)
Insights into the local structure evolution and thermophysical properties of NaCl-KCl-MgCl2-LaCl3 melt driven by machine learning, J Zhao and TX Feng and GM Lu and JG Yu, JOURNAL OF MATERIALS CHEMISTRY A, 11, 23999-24012 (2023). (DOI: 10.1039/d3ta03434h) (abstract)
High-Dimensional Neural Network Potentials for Accurate Prediction of Equation of State: A Case Study of Methane, M Abedi and J Behler and CF Goldsmith, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7825-7832 (2023). (DOI: 10.1021/acs.jctc.3c00469) (abstract)
Statistical model of synchronized cooperative motion in glass-forming liquids, DQ Yin and JC Mauro, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 632, 129310 (2023). (DOI: 10.1016/j.physa.2023.129310) (abstract)
Simulating the structural phase transitions of metal-organic frameworks with control over the volume of nanocrystallites, L Schaper and R Schmid, COMMUNICATIONS CHEMISTRY, 6, 233 (2023). (DOI: 10.1038/s42004-023-01025-x) (abstract)
Molecular dynamics simulations for interfacial structure and affinity between carboxylic acid-modified Al2O3 and polymer melts, T Saito and M Kubo and T Tsukada and E Shoji and G Kikugawa and D Surblys and M Kubo, JOURNAL OF CHEMICAL PHYSICS, 159, 164708 (2023). (DOI: 10.1063/5.0169721) (abstract)
What dictates soft clay-like lithium superionic conductor formation from rigid salts mixture, S Gupta and XC Yang and G Ceder, NATURE COMMUNICATIONS, 14, 6884 (2023). (DOI: 10.1038/s41467-023-42538-2) (abstract)
Molecular dynamics simulation of friction in DLC films with different sp3 contents, JX Wang and LJ Wang and H Chen and HY Wang, TRIBOLOGY INTERNATIONAL, 190, 109050 (2023). (DOI: 10.1016/j.triboint.2023.109050) (abstract)
Effects of nanotwins and stacking faults on the mechanical properties of CrCoNi medium-entropy alloys, JJ Li and YD Wang and DS Yan and JJ Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 3447-3458 (2023). (DOI: 10.1016/j.jmrt.2023.10.144) (abstract)
ACEpotentials.jl: A Julia implementation of the atomic cluster expansion, WC Witt and C van der Oord and E Gelzinyte and T Järvinen and A Ross and JP Darby and CH Ho and WJ Baldwin and M Sachs and J Kermode and N Bernstein and G Csányi and C Ortner, JOURNAL OF CHEMICAL PHYSICS, 159, 164101 (2023). (DOI: 10.1063/5.0158783) (abstract)
Phase behavior of mixtures of hard colloids and soft coarse-grained macromolecules, U Erigi and U Dhumal and M Tripathy, JOURNAL OF CHEMICAL PHYSICS, 159, 164901 (2023). (DOI: 10.1063/5.0172527) (abstract)
Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns, P Geng and S Zybin and S Naserifar and WA III Goddard, JOURNAL OF CHEMICAL PHYSICS, 159, 164104 (2023). (DOI: 10.1063/5.0174188) (abstract)
Single-layer soil-water coupled SPH method and its application to sinkhole simulation, XY Chen and YF Leung and H Mori and S Uchida and K Takumi, ACTA GEOTECHNICA (2023). (DOI: 10.1007/s11440-023-02063-4) (abstract)
Superlubricity and Stress-Shielding of Graphene Enables Ultra Scratch- Resistant Glasses, S Sahoo and Z Khan and S Mannan and U Tiwari and ZJ Ye and NMA Krishnan and NN Gosvami, ACS APPLIED MATERIALS & INTERFACES, 15, 51905-51914 (2023). (DOI: 10.1021/acsami.3c09653) (abstract)
Heat Transfer Enhancement in Tree-Structured Polymer Linked Gold Nanoparticle Networks, XF Wei and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 9834-9841 (2023). (DOI: 10.1021/acs.jpclett.3c02367) (abstract)
Interaction of displacement cascades with {1012} and {1011} twin boundaries in zirconium: A molecular dynamic study, HL Wang and YX Zhou and LL Dai and XX Mi and CY Sun and Q Dong and L Wu and J Tan and AT Tang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 3362-3373 (2023). (DOI: 10.1016/j.jmrt.2023.10.155) (abstract)
Unveiling the electrochemical characteristics of acetonitrile- catholyte-based Na-CO2 battery, E Im and J Mun and S Pourasad and K Baek and JH Ha and YE Durmus and H Tempel and RA Eichel and G Lee and GD Moon and SJ Kang, CHEMICAL ENGINEERING JOURNAL, 476, 146740 (2023). (DOI: 10.1016/j.cej.2023.146740) (abstract)
Evidence of caged to normal diffusion transition in benzene along supercritical isobars: Insights from molecular dynamics simulations, W Silva-Oliveira and EE de Moraes and TPO Nogueira and DA Sales and JR Bordin, JOURNAL OF SUPERCRITICAL FLUIDS, 203, 106094 (2023). (DOI: 10.1016/j.supflu.2023.106094) (abstract)
Alloy strengthening toward improving mechanical and tribological performances of CuxNi100_x/Ta nano multilayer materials, JQ Shi and LL Li and JY Wang and TL Shi and YT Zhang and J Chen and TF Cao and SF Xu and XL Fan, TRIBOLOGY INTERNATIONAL, 190, 109039 (2023). (DOI: 10.1016/j.triboint.2023.109039) (abstract)
Multiscale Mechanochemical Modeling of Spiropyran-Merocyanine Isomerization in Linear PMMA Polymers, S Kumar and B Demir and A Dellwisch and LC Ciacchi and T Neudecker, MACROMOLECULES, 56, 8438-8447 (2023). (DOI: 10.1021/acs.macromol.3c01322) (abstract)
The combustion-supporting mechanism of fluoropolymers on aluminum particles studied using reactive dynamics simulations, JY Wang and YN Li and ZW Han and B He and S Xu, NEW JOURNAL OF CHEMISTRY, 47, 21055-21066 (2023). (DOI: 10.1039/d3nj02819d) (abstract)
Transferable Force Field for Gallium Nitride Crystal Growth from the Melt Using On-The-Fly Active Learning, XY Chen and W Shao and NQ Le and P Clancy, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7861-7872 (2023). (DOI: 10.1021/acs.jctc.3c00587) (abstract)
Mechanical properties of heterogeneous metallic glasses: Insights from brick-and-mortar designs, Y Chen and JC Zhang and PS Branicio and ZD Sha, THIN-WALLED STRUCTURES, 193, 111298 (2023). (DOI: 10.1016/j.tws.2023.111298) (abstract)
Geometry and Chemistry: Influence of Pore Functionalization on Molecular Transport and Diffusion in Solvent-Filled Zirconium Metal- Organic Frameworks, R Wang and BC Bukowski and JX Duan and K Zhang and RQ Snurr and JT Hupp, ACS APPLIED MATERIALS & INTERFACES, 15, 51854-51862 (2023). (DOI: 10.1021/acsami.3c08861) (abstract)
Glass formation and dynamics of model polymer films with one versus two active interfaces, A Ghanekarade and DS Simmons, SOFT MATTER, 19, 8413-8422 (2023). (DOI: 10.1039/d3sm00719g) (abstract)
Scaling Behaviors of Nanoparticle Clusters That Are Driven through Brush-Decorated Nanopores, CW Li and H Merlitz and JU Sommer, MACROMOLECULES, 56, 8710-8720 (2023). (DOI: 10.1021/acs.macromol.3c01762) (abstract)
Chiral Recognition Mechanism of Two-Dimensional Self-Assembly Formed by 7Thiaheterohelicene, CQ Ye and T Hattori and Y Hamamoto and P Krukowski and K Inagaki and A Saito and H Osuga and Y Morikawa and Y Kuwahara, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 21305-21312 (2023). (DOI: 10.1021/acs.jpcc.3c04406) (abstract)
Conformational Behavior of a Single Dipolar Chain under Stretching Force, TY Merzliakova and YD Gordievskaya and EY Kramarenko, MACROMOLECULES, 56, 8461-8473 (2023). (DOI: 10.1021/acs.macromol.3c01487) (abstract)
Probe the nanoparticle-nucleus interaction via coarse-grained molecular model, LY Zhang and N Liu and XQ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 30319-30329 (2023). (DOI: 10.1039/d3cp02981f) (abstract)
Surface/interfacial transport through pores control desalination mechanisms in 2D carbon-based membranes, XY Zhao and K Meng and YT Niu and S Ming and J Rong and XH Yu and YN Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 30296-30307 (2023). (DOI: 10.1039/d3cp03133k) (abstract)
Molecular Dynamics: Investigating the Self-Association of Stearic Acid and Heteroassociation of Stearic Acid-Water in Cyclohexane, N Sharifi, ACS OMEGA, 8, 41100-41106 (2023). (DOI: 10.1021/acsomega.3c03473) (abstract)
Biexcitons are bound in CsPbBr3 perovskite nanocrystals, Y Park and DT Limmer, PHYSICAL REVIEW MATERIALS, 7, 106002 (2023). (DOI: 10.1103/PhysRevMaterials.7.106002) (abstract)
General framework for the mechanical response of metallic glasses during strain-rate-dependent uniaxial compression, WW Jin and A Datye and UD Schwarz and MD Shattuck and CS O'Hern, PHYSICAL REVIEW MATERIALS, 7, 105604 (2023). (DOI: 10.1103/PhysRevMaterials.7.105604) (abstract)
Modeling Exchange Reactions in Covalent Adaptable Networks with Machine Learning Force Fields, YG Sun and KW Wan and WH Shen and JX He and T Zhou and H Wang and H Yang and XH Shi, MACROMOLECULES, 56, 9003-9013 (2023). (DOI: 10.1021/acs.macromol.3c01377) (abstract)
Exploring optimal graphene slit-pore width for the physical separation of water-methanol mixture, R Bellido-Peralta and F Leoni and C Calero and G Franzese, JOURNAL OF MOLECULAR LIQUIDS, 391, 123356 (2023). (DOI: 10.1016/j.molliq.2023.123356) (abstract)
Modeling hard-soft block copolymers as a liquid crystalline polymer, M Manav and M Ponga and M Ortiz, POLYMER, 287, 126389 (2023). (DOI: 10.1016/j.polymer.2023.126389) (abstract)
Computational Model for Predicting Particle Fracture During Electrode Calendering, JH Xu and B Paredes-Goyes and ZL Su and M Scheel and T Weitkamp and A Demortière and AA Franco, BATTERIES & SUPERCAPS, 6 (2023). (DOI: 10.1002/batt.202300371) (abstract)
Synthesis of Clean Hydrogen Gas from Waste Plastic at Zero Net Cost, KM Wyss and KJ Silva and KV Bets and WA Algozeeb and C Kittrell and CH Teng and CH Choi and WY Chen and JL Beckham and BI Yakobson and JM Tour, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202306763) (abstract)
Machine Learning Nucleation Collective Variables with Graph Neural Networks, FM Dietrich and XR Advincula and G Gobbo and MA Bellucci and M Salvalaglio, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1600-1611 (2023). (DOI: 10.1021/acs.jctc.3c00722) (abstract)
Unsupervised learning for structure detection in plastically deformed crystals, A Barbot and R Gatti, COMPUTATIONAL MATERIALS SCIENCE, 230, 112459 (2023). (DOI: 10.1016/j.commatsci.2023.112459) (abstract)
Exploring the impact of backbone architecture on the thermal decomposition of silicon-containing arylacetylene resins, YX Hu and LQ Wang and L Gao and JP Lin and L Du, COMPUTATIONAL MATERIALS SCIENCE, 230, 112502 (2023). (DOI: 10.1016/j.commatsci.2023.112502) (abstract)
Investigation of the interface stick-slip friction behavior of clay nanoplatelets by molecular dynamics simulations, XY Ma and LF Zhu and X Zou and X Kang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 679, 132601 (2023). (DOI: 10.1016/j.colsurfa.2023.132601) (abstract)
Water diffusion mechanisms in bitumen studied through molecular dynamics simulations, LL Ma and HS Salehi and RX Jing and S Erkens and TJH Vlugt and OA Moultos and ML Greenfield and A Varveri, CONSTRUCTION AND BUILDING MATERIALS, 409, 133828 (2023). (DOI: 10.1016/j.conbuildmat.2023.133828) (abstract)
Effect of cation size of binary cation ionic liquid mixtures on capacitive energy storage, A Seltmann and T Verkholyak and D Golowicz and E Pameté and A Kuzmak and V Presser and S Kondrat, JOURNAL OF MOLECULAR LIQUIDS, 391, 123369 (2023). (DOI: 10.1016/j.molliq.2023.123369) (abstract)
Deposition of TiNi thin films on Ni(001) substrate using molecular dynamics simulation, MA Ichou and H Mes-adi and K Saadouni and M Mazroui, PHYSICA B-CONDENSED MATTER, 671, 415365 (2023). (DOI: 10.1016/j.physb.2023.415365) (abstract)
Molecular dynamics study of the influence of water molecular phase state on the replacement of CO2-CH4 hydrate in porous media, XM Zhang and TT Huang and T Shan and Q Yuan and SQ Yin and JP Li and QB Wu and P Zhang, JOURNAL OF MOLECULAR LIQUIDS, 391, 123401 (2023). (DOI: 10.1016/j.molliq.2023.123401) (abstract)
Nanoscale insights on the stress corrosion mechanism of calcium- silicate-hydrate, W Zhang and J Sun and DW Ding and DS Hou, JOURNAL OF BUILDING ENGINEERING, 80, 107991 (2023). (DOI: 10.1016/j.jobe.2023.107991) (abstract)
Droplet slipperiness despite surface heterogeneity at molecular scale, S Lepikko and YM Jaques and M Junaid and M Backholm and J Lahtinen and J Julin and V Jokinen and T Sajavaara and M Sammalkorpi and AS Foster and RHA Ras, NATURE CHEMISTRY (2023). (DOI: 10.1038/s41557-023-01346-3) (abstract)
Shock compression of semicrystalline polymers, PS Lance and DA Vega and LR Gómez, PHYSICAL REVIEW MATERIALS, 7, 105602 (2023). (DOI: 10.1103/PhysRevMaterials.7.105602) (abstract)
Enhanced heat transfer of liquid film evaporation via subdividable patterned surfaces, ZR Li and Q Cao and Z Cui, JOURNAL OF MOLECULAR LIQUIDS, 391, 123404 (2023). (DOI: 10.1016/j.molliq.2023.123404) (abstract)
Uniform, Strain-Free, Large-Scale Graphene and h-BN Monolayers Enabled by Hydrogel Substrates, L Belyaeva and C Ludwig and YC Lai and CC Chou and CJ Shih, SMALL (2023). (DOI: 10.1002/smll.202307054) (abstract)
Enhanced Heat Flow between Charged Nanoparticles and an Aqueous Electrolyte, R Rabani and MH Saidi and A Rajabpour and L Joly and S Merabia, LANGMUIR, 39, 15222-15230 (2023). (DOI: 10.1021/acs.langmuir.3c01847) (abstract)
Atomistic insights into the influence of hydrogen on crack propagation in tungsten, J Shi and BC Li and L Li and YF Liu and XY Fan and Q Peng and LY Liang and S Jin and GH Lu, FUSION ENGINEERING AND DESIGN, 197, 114030 (2023). (DOI: 10.1016/j.fusengdes.2023.114030) (abstract)
Element-dependent evolution of chemical short-range ordering tendency of NiCoFeCrMn under irradiation, YD Zhou and T Shi and J Li and L Wu and Q Peng and CY Lu, INTERNATIONAL JOURNAL OF PLASTICITY, 171, 103768 (2023). (DOI: 10.1016/j.ijplas.2023.103768) (abstract)
Molecular simulation of the confined crystallization of ice in cement nanopore, XP Zhu and M Vandamme and ZW Jiang and L Brochard, JOURNAL OF CHEMICAL PHYSICS, 159, 154704 (2023). (DOI: 10.1063/5.0169783) (abstract)
The inhibitory effect of excess calcium ions on the polymerization process of calcium aluminate silicate hydrate (CASH) gel, DS Hou and MQ Sun and MH Wang and Z Chen and XP Wang and Y Zhang and P Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 30349-30360 (2023). (DOI: 10.1039/d3cp03266c) (abstract)
Mechanical properties of defective kaolinite in tension and compression: A molecular dynamics study, C Xiao and ZY Chai and TY Li and K Yan and XY Liu and YX Shen and ZP Xin, APPLIED CLAY SCIENCE, 246, 107164 (2023). (DOI: 10.1016/j.clay.2023.107164) (abstract)
Programmable heating and quenching for enhancing coal pyrolysis tar yield: A ReaxFF molecular dynamics study, T Xu and CB Wang and DK Hong, ENERGY, 285, 129404 (2023). (DOI: 10.1016/j.energy.2023.129404) (abstract)
Crystal structure prediction at finite temperatures, IA Kruglov and AV Yanilkin and Y Propad and AB Mazitov and P Rachitskii and AR Oganov, NPJ COMPUTATIONAL MATERIALS, 9, 197 (2023). (DOI: 10.1038/s41524-023-01120-6) (abstract)
Accelerating Solvent Dynamics with Replica Exchange for Improved Free Energy Sampling, R Darkins and DM Duffy and IJ Ford, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7527-7532 (2023). (DOI: 10.1021/acs.jctc.3c00786) (abstract)
Gold nanoparticles aggregation on graphene using Reactive force field: A molecular dynamic study, JH Monisha and V Velachi and PK Maiti, JOURNAL OF CHEMICAL PHYSICS, 159, 154702 (2023). (DOI: 10.1063/5.0173905) (abstract)
A unified strength criterion for two-dimensional materials via bond failure analysis, GQ Zhang and Y Chen and SY Yue and YW Zhang and HS Qin and YL Liu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 181, 105466 (2023). (DOI: 10.1016/j.jmps.2023.105466) (abstract)
Effects of attractive inter-particle interaction on cross-transport coefficient between mass and heat in binary fluids, T Oishi and Y Doi and Y Masubuchi and T Uneyama, MOLECULAR SIMULATION (2023). (DOI: 10.1080/08927022.2023.2268730) (abstract)
Quadratic scaling bosonic path integral molecular dynamics, YMY Feldman and B Hirshberg, JOURNAL OF CHEMICAL PHYSICS, 159, 154107 (2023). (DOI: 10.1063/5.0173749) (abstract)
Response of interlayer-bonded bilayer graphene to shear deformation, A Mostafa and A Weerasinghe and A Ramasubramaniam and D Maroudas, JOURNAL OF APPLIED PHYSICS, 134, 154301 (2023). (DOI: 10.1063/5.0168767) (abstract)
Ion trap and release dynamics enables nonintrusive tactile augmentation in monolithic sensory neuron, H Kweon and JS Kim and S Kim and HS Kang and DJ Kim and H Choi and DG Roe and YJ Choi and SG Lee and JH Cho and D Kim, SCIENCE ADVANCES, 9, eadi3827 (2023). (DOI: 10.1126/sciadv.adi3827) (abstract)
The Influence of Large Pendent Groups on Chain Anisotropy and Electrical Energy Loss of Polyimides at High Frequency through All- Atomic Molecular Simulation, TJ Lin, CHEMPHYSCHEM, 24 (2023). (DOI: 10.1002/cphc.202300479) (abstract)
Geometric learning of knot topology, JL Sleiman and F Conforto and YAG Fosado and D Michieletto, SOFT MATTER, 20, 71-78 (2023). (DOI: 10.1039/d3sm01199b) (abstract)
Fractal dimensions of jammed packings with power-law particle size distributions in two and three dimensions, JM Monti and I Srivastava and LE Silbert and JB Lechman and GS Grest, PHYSICAL REVIEW E, 108, L042902 (2023). (DOI: 10.1103/PhysRevE.108.L042902) (abstract)
Molecular dynamics study on surface effect in ultrasonic vibration assisted upsetting of monocrystalline copper, YH Zhao and YJ Guan and FJ Chen and HQ Chu and JQ Zhai and J Lin and L Chen, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 322, 118189 (2023). (DOI: 10.1016/j.jmatprotec.2023.118189) (abstract)
Strain-aided room-temperature second-order ferroelectric phase transition in monolayer PbTe: Deep potential molecular dynamics simulations, ZP Gong and JZ Liu and XD Ding and J Sun and JK Deng, PHYSICAL REVIEW B, 108, 134112 (2023). (DOI: 10.1103/PhysRevB.108.134112) (abstract)
Reconstructing the phase diagram of iron in the terapascal region via the statistical moment method, TD Cuong and AD Phan, PHYSICAL REVIEW B, 108, 134111 (2023). (DOI: 10.1103/PhysRevB.108.134111) (abstract)
Enhanced Resonance for Facilitated Modulation of Large-Area Perovskite Films with Stable Photovoltaics, LG Xu and HD Ji and W Qiu and X Wang and Y Liu and YH Li and J Li and X Zhang and DQ Zhang and JX Wang and Y Tao and MC Li and RF Chen, ADVANCED MATERIALS (2023). (DOI: 10.1002/adma.202301752) (abstract)
Orientation-Dependent Propulsion of Active Brownian Spheres: From Self- Advection to Programmable Cluster Shapes, S Bröker and J Bickmann and M te Vrugt and ME Cates and R Wittkowski, PHYSICAL REVIEW LETTERS, 131, 168203 (2023). (DOI: 10.1103/PhysRevLett.131.168203) (abstract)
Tuning aminopolycarboxylate chelators for efficient complexation of trivalent actinides, CD Pilgrim and TS Grimes and C Smith and CR Heathman and J Mathew and S Jansone-Popova and S Roy and D Ray and VS Bryantsev and PR Zalupski, SCIENTIFIC REPORTS, 13, 17855 (2023). (DOI: 10.1038/s41598-023-44106-6) (abstract)
Machine Learning-Assisted Exploration of a Two-Dimensional Nanoslit for Blast Furnace Gas Separation, FC Huan and CL Qiu and Y Sun and GY Luo and SW Deng and JG Wang, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 17974-17985 (2023). (DOI: 10.1021/acs.iecr.3c02935) (abstract)
Ab Initio Molecular Dynamics Investigation of the Solvation States of Hydrated Ions in Confined Water, C Qian and K Zhou, INORGANIC CHEMISTRY, 62, 17756-17765 (2023). (DOI: 10.1021/acs.inorgchem.3c02443) (abstract)
Molecular dynamics simulations study on structure and elastic property of alkali-free aluminoborosilicate glasses with different Al2O3/ (MgO+CaO) ratio, LL Zhang and WX Wu and CX Sun and Y Cao and WK Gao and YL Yue and JF Kang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 622, 122689 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122689) (abstract)
Coalescence behavior of Cu nanoparticles during sintering: Based on atomic scale to macro scale, JX Liu and WS Lv and Y Mou and C Chen and Y Kang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 2490-2507 (2023). (DOI: 10.1016/j.jmrt.2023.10.080) (abstract)
Wetting and spreading behavior of AgCuTi on Ti substrate: A molecular dynamics study, YL Li and L Weng and H Wang and B Tu and M Lei, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 1808-1818 (2023). (DOI: 10.1016/j.jmrt.2023.10.031) (abstract)
Molecular modeling of interfacial properties of the hydrogen plus water plus decane mixture in three-phase equilibrium, YF Yang and JY Wan and JF Li and GS Zhao and XY Shang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 29641-29655 (2023). (DOI: 10.1039/d3cp04406h) (abstract)
Understanding the thermomechanical behavior of graphene-reinforced conjugated polymer nanocomposites via coarse-grained modeling, Y Wang and ZF Li and DL Sun and NS Jiang and KM Niu and A Giuntoli and WJ Xia, NANOSCALE, 15, 17124-17137 (2023). (DOI: 10.1039/d3nr03618a) (abstract)
Potential of Mean Force of Short-Chain Surface Adsorption using Non- Uniform Sampling Windows for Optimal Computational Efficiency, NK Vasudevan and DY Li and L Xi, MACROMOLECULAR THEORY AND SIMULATIONS, 2300057 (2023). (DOI: 10.1002/mats.202300057) (abstract)
Exploring the adsorption behavior of molecular hydrogen on CHA-zeolite by comparing the performance of various force field methods, MT Aziz and SAR Naqvi and MRSA Janjua and M Alam and WA Gill, RSC ADVANCES, 13, 30937-30950 (2023). (DOI: 10.1039/d3ra04262f) (abstract)
Fluid-phase helium: Shock-compression experiments, quantum molecular dynamics simulations, and development of an equation of state, PC Myint and S Root and CJ Wu and RC Clay and A Lopez and HL Hanshaw and RW Lemke and DE Bliss and DL Hanson and DG Flicker and ZC Long, PHYSICAL REVIEW B, 108, 134202 (2023). (DOI: 10.1103/PhysRevB.108.134202) (abstract)
Understanding the Heat Transfer Performance of Zeolitic Imidazolate Frameworks upon Gas Adsorption by Molecular Dynamics Simulations, RH Cheng and W Wei and JC Zhang and S Li, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9390-9398 (2023). (DOI: 10.1021/acs.jpcb.3c04372) (abstract)
Modulating strengthening ability of layer-grained fcc metals with distinct stacking fault energy: Molecular dynamics simulation, P Jing and Y Wang and YK Zhou and WC Shi, MATERIALS TODAY NANO, 24, 100425 (2023). (DOI: 10.1016/j.mtnano.2023.100425) (abstract)
The molecular dynamics simulation of peptide-based structure adsorption inside nanochannel with surface roughness, JM Shi and B Abd Alreda and AS Abosinnee and AHA Hussein and MA Jawad and AQ Khallawi and DJ Jasim and N Nasajpour-Esfahani and D Toghraie, JOURNAL OF MOLECULAR LIQUIDS, 391, 123330 (2023). (DOI: 10.1016/j.molliq.2023.123330) (abstract)
Integration of low-melting-point alloys and thermoplastic elastomers for 3D printing of multifunctional composites, JY Bu and NF Shen and Z Qin and WN Xu, CELL REPORTS PHYSICAL SCIENCE, 4, 101604 (2023). (DOI: 10.1016/j.xcrp.2023.101604) (abstract)
Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neumann Methodology within Time-Dependent Density Functional Theory, A Oz and A Nitzan and O Hod and JE Peralta, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7496-7504 (2023). (DOI: 10.1021/acs.jctc.3c00311) (abstract)
Molecular dynamics simulation of deposition of amorphous carbon films on sapphire surfaces, Q Yue and T Yokoya and Y Muraoka, DIAMOND AND RELATED MATERIALS, 140 (2023). (DOI: 10.1016/j.diamond.2023.110514) (abstract)
Exploring the Structural, Dynamic, and Functional Properties of Metal- Organic Frameworks through Molecular Modeling, F Formalik and KH Shi and F Joodaki and XJ Wang and RQ Snurr, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202308130) (abstract)
Highly Recyclable and Tough Elastic Vitrimers from a Defined Polydimethylsiloxane Network, JC Luo and X Zhao and H Ju and XJ Chen and S Zhao and Z Demchuk and BR Li and V Bocharova and JMY Carrillo and JK Keum and S Xu and AP Sokolov and JY Chen and PF Cao, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 62 (2023). (DOI: 10.1002/anie.202310989) (abstract)
Effect of sliding velocity on the nanoscale friction behaviour of articular cartilage contact interface: insights from all-atom molecular dynamics investigation, A Chatterjee and SK Sinha and DK Dubey, MOLECULAR SIMULATION (2023). (DOI: 10.1080/08927022.2023.2252101) (abstract)
Coupled ion transport in concentrated PEO-LiTFSI polymer electrolytes, O Gullbrekken and SK Schnell, NEW JOURNAL OF CHEMISTRY, 47, 20344-20357 (2023). (DOI: 10.1039/d3nj04065h) (abstract)
Tailoring the Pt/ionomer interface for enhancing the local oxygen transport in proton exchange membrane fuel cells, FM Sun and HJ Liu and Q Di and KY Xu and M Chen and HJ Wang, JOURNAL OF MATERIALS CHEMISTRY A, 11, 24026-24037 (2023). (DOI: 10.1039/d3ta03720g) (abstract)
Understanding the solvation structures of glyme-based electrolytes by machine learning molecular dynamics, F Wang and J Cheng, CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 42, 100061 (2023). (DOI: 10.1016/j.cjsc.2023.100061) (abstract)
Autonomous underwater adhesion driven by water-induced interfacial rearrangement, L Yao and CJ Lin and XZ Duan and XQ Ming and ZX Chen and H Zhu and SP Zhu and Q Zhang, NATURE COMMUNICATIONS, 14, 6563 (2023). (DOI: 10.1038/s41467-023-42209-2) (abstract)
Tailoring negative pressure by crystal defects: Microcrack induced hydride formation in Al alloys, A Tehranchi and P Chakraborty and ML Freixes and EJ Mceniry and B Gault and T Hickel and J Neugebauer, PHYSICAL REVIEW MATERIALS, 7, 105401 (2023). (DOI: 10.1103/PhysRevMaterials.7.105401) (abstract)
Polymorphic structure of ⟨a⟩-type screw dislocation cores in α-Ti, D Jany and E Rothchild and DC Chrzan, PHYSICAL REVIEW MATERIALS, 7, 103603 (2023). (DOI: 10.1103/PhysRevMaterials.7.103603) (abstract)
Turing pattern and chemical medium-range order of metallic glasses, SL Liu and XY Luo and JS Cao and ZY Liu and BB Xu and YH Sun and WH Wang, MATERIALS TODAY PHYSICS, 38, 101254 (2023). (DOI: 10.1016/j.mtphys.2023.101254) (abstract)
Controllable ion transport in bilayer graphene with charged nanopores, YB Xin and Q Gao and JS Huang and J Gao and XL Geng and HL Shi and M Wang and ZS Xiao and PK Chu and AP Huang, MATERIALS TODAY CHEMISTRY, 34, 101767 (2023). (DOI: 10.1016/j.mtchem.2023.101767) (abstract)
Micro Defects Evolution of Nickel-Based Single Crystal Superalloys during Shear Deformation: A Molecular Dynamics Study, P Zhang and M Chen and Q Zhu and LF Zhang and GH Fan and HY Qin and Q Tian, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 36, 2089-2099 (2023). (DOI: 10.1007/s40195-023-01610-y) (abstract)
Thermodynamic anomalies, polyamorphism and all that, D Fijan and M Wilson, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 381, 20220336 (2023). (DOI: 10.1098/rsta.2022.0336) (abstract)
Clustering of fluoride and phosphate ions in bioactive glass from computer simulation, JK Christie, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 381, 20220345 (2023). (DOI: 10.1098/rsta.2022.0345) (abstract)
Solution-processable polytriazoles from spirocyclic monomers for membrane-based hydrocarbon separations, NC Bruno and R Mathias and YJ Lee and GH Zhu and YH Ahn and ND Rangnekar and JR Johnson and S Hoy and I Bechis and A Tarzia and KE Jelfs and BA McCool and R Lively and MG Finn, NATURE MATERIALS (2023). (DOI: 10.1038/s41563-023-01682-2) (abstract)
High-Throughput Aqueous Electrolyte Structure Prediction Using IonSolvR and Equivariant Graph Neural Network Potentials, S Baker and J Pagotto and TT Duignan and AJ Page, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 9508-9515 (2023). (DOI: 10.1021/acs.jpclett.3c01783) (abstract)
Understanding the Anomalous Diffusion of Water in Aqueous Electrolytes Using Machine Learned Potentials, NVS Avula and ML Klein and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 9500-9507 (2023). (DOI: 10.1021/acs.jpclett.3c02112) (abstract)
Exploiting grain boundary diffusion to minimize dendrite formation in lithium metal-solid state batteries, JS Yoon and H Sulaimon and DJ Siegel, JOURNAL OF MATERIALS CHEMISTRY A, 11, 23288-23299 (2023). (DOI: 10.1039/d3ta03814a) (abstract)
Molecular Dynamics Simulations on Nanoscale Water Pump Driven by Asymmetric Mechanical Loads, S Qian and LF Qiu and YL Zhu and YF Ni and Q Tong, ACS APPLIED NANO MATERIALS, 6, 19414-19422 (2023). (DOI: 10.1021/acsanm.3c03832) (abstract)
Uncovering the Properties of Dicationic Ionic Liquid Nanodroplets through Ab Initio Molecular Dynamics Simulations, ZO Memar and M Moosavi, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9111-9131 (2023). (DOI: 10.1021/acs.jpcb.3c03585) (abstract)
Phase transition in bilayer MoS2 under tensile loading: a molecular dynamics study, M Rahman and HJ Zhao, NANOTECHNOLOGY, 34, 425703 (2023). (DOI: 10.1088/1361-6528/ace97c) (abstract)
The role of carbon monoxide in the catalytic synthesis of endohedral carbyne, K Mehmonov and A Ergasheva and M Yusupov and U Khalilov, JOURNAL OF APPLIED PHYSICS, 134, 144303 (2023). (DOI: 10.1063/5.0160892) (abstract)
Effects of porosity and cyclic deformation on phase transformation of porous nanocrystalline NiTi shape memory alloy: An atomistic simulation, BF Liu and YY Wang and WP Wu, JOURNAL OF APPLIED PHYSICS, 134, 143102 (2023). (DOI: 10.1063/5.0167305) (abstract)
Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutions, J Kim and L Belloni and B Rotenberg, JOURNAL OF CHEMICAL PHYSICS, 159, 144802 (2023). (DOI: 10.1063/5.0168878) (abstract)
In situ observation of morphological change of Pd-based bimetallic nanoparticles synthesized by co-sputtering, N Nakamura and K Matsuura and A Ishii, JOURNAL OF APPLIED PHYSICS, 134, 145301 (2023). (DOI: 10.1063/5.0149492) (abstract)
Molecular dynamic simulation of light alkanes flash evaporation, V Ahmadi and AH Fahim and SJ Neek and H Ghassemi, THERMAL SCIENCE AND ENGINEERING PROGRESS, 46, 102211 (2023). (DOI: 10.1016/j.tsep.2023.102211) (abstract)
Atomistic origin of kinetics in hydrated aluminosilicate gels upon precipitation, C Zhao and JH Yu and XY Chen and QY Wu and W Zhou and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 159, 144501 (2023). (DOI: 10.1063/5.0165937) (abstract)
Thermal transport across TiO2-H2O interface involving water dissociation: Ab initio-assisted deep potential molecular dynamics, ZQ Li and J Wang and C Yang and LH Liu and JY Yang, JOURNAL OF CHEMICAL PHYSICS, 159, 144701 (2023). (DOI: 10.1063/5.0167238) (abstract)
Molecular insights of condensate trapping mechanism in shale oil reservoirs and its implications on lean gas enhanced oil recovery, SH Wang and HW Zhang and BK Jin and R Qiao and XH Wen, CHEMICAL ENGINEERING JOURNAL, 476, 146366 (2023). (DOI: 10.1016/j.cej.2023.146366) (abstract)
Reversible and irreversible photon-absorption in amorphous SiO2 revealed by deep potential, YN Qi and XG Guo and M Li and CK Wang and Q Mu and P Zhou, JOURNAL OF NON-CRYSTALLINE SOLIDS, 622, 122682 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122682) (abstract)
Ductile behavior of a penta-boron nitride nanosheet triggered by structure transition for enhancing hydrogels, JL Liu and N Hu and CL Chow and D Lau, MATERIALS & DESIGN, 235, 112394 (2023). (DOI: 10.1016/j.matdes.2023.112394) (abstract)
Atomistic simulations of compressive response and deformation mechanisms of body-centered-cubic AlCrFeCoNi high-entropy alloys, XP Liu and RL Xing and H Zhai and P Lu and GF Wang and CZ Cheng, PHYSICA B-CONDENSED MATTER, 671, 415414 (2023). (DOI: 10.1016/j.physb.2023.415414) (abstract)
Imaging of atomic stress at grain boundaries based on machine learning, QK Zhao and Q Zhu and ZH Zhang and XY Li and QS Huang and W Yang and JW Wang and HJ Gao and HF Zhou, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 181, 105455 (2023). (DOI: 10.1016/j.jmps.2023.105455) (abstract)
Tribological behaviors of amorphous carbon under water lubrication through a bottom-up coarse-grained method, H Chen and LC Bai, TRIBOLOGY INTERNATIONAL, 189, 109022 (2023). (DOI: 10.1016/j.triboint.2023.109022) (abstract)
Scalable simulation of coupled adsorption and transport of methane in confined complex porous media with density preconditioning, N Rustamov and LF Liu and SA Aryana, GAS SCIENCE AND ENGINEERING, 119, 205131 (2023). (DOI: 10.1016/j.jgsce.2023.205131) (abstract)
Spinodal decomposition and radiation damage of a FeCuMnNi high-entropy alloy, QW Guo and JZ Tian and XT Xu and H Hou and PK Liaw and YH Zhao, NUCLEAR MATERIALS AND ENERGY, 37, 101534 (2023). (DOI: 10.1016/j.nme.2023.101534) (abstract)
On the strain rate sensitivity of mechanical properties of nanoporous gold: Temperature effect, JJ Li and J Li and YH Chen and LH Dai and LT Chen, MATERIALS TODAY COMMUNICATIONS, 37, 107321 (2023). (DOI: 10.1016/j.mtcomm.2023.107321) (abstract)
Microscopic properties of forces from ice solidification interface acting on silica surfaces based on molecular dynamics simulations, S Uchida and K Fujiwara and M Shibahara, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 28241-28251 (2023). (DOI: 10.1039/d3cp02511j) (abstract)
Ideal plasticity and shape memory of nanolamellar high-entropy alloys, S Chen and P Liu and QX Pei and ZG Yu and ZH Aitken and WH Li and ZX Wu and R Banerjee and DJ Srolovitz and PK Liaw and YW Zhang, SCIENCE ADVANCES, 9, eadi5817 (2023). (DOI: 10.1126/sciadv.adi5817) (abstract)
Atomic-Level Insights into Hollow Silica-Based Materials for Drug Delivery: Effects of Wettability and Porosity, HX Song and HY Dong and WH Dong and Y Luo, ACS BIOMATERIALS SCIENCE & ENGINEERING, 9, 6156-6164 (2023). (DOI: 10.1021/acsbiomaterials.3c01063) (abstract)
Coalescence Initiation in Liquid-Liquid Systems: A Stochastic Model, L Hilaire and B Siboulet and S Charton and JF Dufrêche, LANGMUIR, 39, 14853-14858 (2023). (DOI: 10.1021/acs.langmuir.3c01403) (abstract)
All-Atom Molecular Dynamics Simulations of Poly(ethylene glycol) Networks in Water for Evaluating Negative Energetic Elasticity, K Hagita and S Nagahara and T Murashima and T Sakai and N Sakumichi, MACROMOLECULES, 56, 8095-8105 (2023). (DOI: 10.1021/acs.macromol.3c01121) (abstract)
Molecular Dynamics for the Optimal Design of Functionalized Nanodevices to Target Folate Receptors on Tumor Cells, E Donadoni and G Frigerio and P Siani and S Motta and J Vertemara and L De Gioia and L Bonati and C Di Valentin, ACS BIOMATERIALS SCIENCE & ENGINEERING, 9, 6123-6137 (2023). (DOI: 10.1021/acsbiomaterials.3c00942) (abstract)
A nanoscale view of the origin of boiling and its dynamics, M Gallo and F Magaletti and A Georgoulas and M Marengo and J De Coninck and CM Casciola, NATURE COMMUNICATIONS, 14, 6428 (2023). (DOI: 10.1038/s41467-023-41959-3) (abstract)
Probing the mechanical and deformation behaviour of CNT-reinforced AlCoCrFeNi high-entropy alloy - a molecular dynamics approach, S Barman and S Dey, MOLECULAR SIMULATION, 49, 1726-1741 (2023). (DOI: 10.1080/08927022.2023.2268184) (abstract)
Machine-learned potentials for eucryptite: A systematic comparison, JR Hill and W Mannstadt, JOURNAL OF MATERIALS RESEARCH (2023). (DOI: 10.1557/s43578-023-01183-7) (abstract)
A molecular dynamics investigation on CO2-H2O-CH4 surface tension and CO2-CH4-H2O-graphite sheet contact angles, W Yong and ZJ Wei and YY Liu and DQ Wang and YZ Cui, FRONTIERS IN ENERGY RESEARCH, 11, 1271359 (2023). (DOI: 10.3389/fenrg.2023.1271359) (abstract)
The effects of composition and microstructure on compressive strength of Ag-Au nanoparticles, T Fedyaeva and S Mathesan and A Bisht and Z Liang and D Mordehai and E Rabkin, ACTA MATERIALIA, 261, 119417 (2023). (DOI: 10.1016/j.actamat.2023.119417) (abstract)
Neural Network Water Model Based on the MB-Pol Many-Body Potential, MC Muniz and R Car and AZ Panagiotopoulos, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9165-9171 (2023). (DOI: 10.1021/acs.jpcb.3c04629) (abstract)
Evaluation of Hydrogen-Deuterium Exchange during Transient Vapor Binding of MeOD with Model Peptide Systems Angiotensin II and Bradykinin, HM Schramm and T Tamadate and CJ Hogan and BH Clowers, JOURNAL OF PHYSICAL CHEMISTRY A (2023). (DOI: 10.1021/acs.jpca.3c04608) (abstract)
Thermal stability and thermal decomposition mechanism of octamethyltrisiloxane (MDM): Combined experiment, ReaxFF-MD and DFT study, W Yu and C Liu and LX Tan and QB Li and LY Xin and SK Wang, ENERGY, 284, 129289 (2023). (DOI: 10.1016/j.energy.2023.129289) (abstract)
Investigation of deformation mechanism of SiC-CuNi composite thin film material nanochannels by molecular dynamics simulation, Y Gao and Q Xie and TH Gao and WS Yang and LX Li and YT Liu and Q Chen and Z Tian and YC Liang and QQ Xiao, RESULTS IN PHYSICS, 54, 107071 (2023). (DOI: 10.1016/j.rinp.2023.107071) (abstract)
Investigating the mechanical performance of graphene reinforced polymer nanocomposites via atomistic and continuum simulation approaches, M Barakat and H Reda and A Chazirakis and V Harmandaris, POLYMER, 286, 126379 (2023). (DOI: 10.1016/j.polymer.2023.126379) (abstract)
Impact Velocity and Temperature Effects on the Shock Wave Propagation and Spallation of Hydroxyl-Terminated Polybutadiene: A Molecular Dynamics Study, YH Liu and JL He and WK Xian and Y Li, ACS APPLIED POLYMER MATERIALS, 5, 8937-8948 (2023). (DOI: 10.1021/acsapm.3c01325) (abstract)
Seebeck Coefficient of Liquid Water from Equilibrium Molecular Dynamics, E Drigo and S Baroni, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8855-8860 (2023). (DOI: 10.1021/acs.jctc.3c00760) (abstract)
Investigating the Chemical Stability of Electrospray Plumes During Particle Collisions, R Bendimerad and AM Tahsin and A Yonas and C Colucci and EM Petro, JOURNAL OF PROPULSION AND POWER (2023). (DOI: 10.2514/1.B39118) (abstract)
Molecular dynamics study of fluorosulfonyl ionic liquids as electrolyte for electrical double layer capacitors, SQ Wang and Z Li and GM Yang and JY Lin and Q Xu, RSC ADVANCES, 13, 29886-29893 (2023). (DOI: 10.1039/d3ra04798a) (abstract)
Molecular dynamics study of bubble nucleation on trigonometric nanostructured surfaces, ZY Wang and Z Cui and W Shao and Q Cao, NUMERICAL HEAT TRANSFER PART A-APPLICATIONS (2023). (DOI: 10.1080/10407782.2023.2270148) (abstract)
Structural and magnetic properties of amorphous CoxZr100-x films, P Rani and V Kurichenko and E Guerbuez and B Sanyal and G Andersson, PHYSICAL REVIEW B, 108, 134412 (2023). (DOI: 10.1103/PhysRevB.108.134412) (abstract)
Tuning structural and thermal conductivity of carbon nanotubes under strain effects, AT Zahra and A Shahzad and A Loya and M Kashif and MG He, CHINESE JOURNAL OF PHYSICS, 86, 24-38 (2023). (DOI: 10.1016/j.cjph.2023.08.014) (abstract)
An investigation of the density of nano-confined subcritical/supercritical water, BW Zhang and X Zhao and J Zhang and JY Wang and H Jin, ENERGY, 284, 129185 (2023). (DOI: 10.1016/j.energy.2023.129185) (abstract)
Microstructure of ionic liquids mixed with water on the charged graphene surface: A coarse-grained molecular dynamics simulation study, FH Song and FK Wang and JM Ma and JY Xue and J Fan, JOURNAL OF MOLECULAR LIQUIDS, 391, 123253 (2023). (DOI: 10.1016/j.molliq.2023.123253) (abstract)
Sodium-ion electrolytes based on poly-ethylene oxide oligomers in dual- carbon cells: Anion size drives the charging behavior, RA Mendes and LG Dias and JLF Da Silva and LJA Siqueira, NANO ENERGY, 118, 108957 (2023). (DOI: 10.1016/j.nanoen.2023.108957) (abstract)
Effect of specimen size and crystallographic orientation on the nano/ microscale mechanical properties and deformation behavior of CrCoNi medium-entropy alloy, SH Yan and Y Nie and A Paradowska, MATERIALS & DESIGN, 235, 112387 (2023). (DOI: 10.1016/j.matdes.2023.112387) (abstract)
Class-based separations of mixed solid-liquid systems with condensable solvent washing and extraction: The dilemma of pizza box recycling, H Lee and C Stetson and CJ Orme and MW Kuns and JA Lacey and L Vega- Montoto and SW Snyder and JR Wilbanks and JL Bowen and AD Wilson, JOURNAL OF CLEANER PRODUCTION, 426, 139080 (2023). (DOI: 10.1016/j.jclepro.2023.139080) (abstract)
Hydrogen-enhanced homogeneous dislocation nucleation of nanoindentation in nickel, Y Chen and Y Zhang and DK Chen, MATERIALS TODAY COMMUNICATIONS, 37, 107289 (2023). (DOI: 10.1016/j.mtcomm.2023.107289) (abstract)
Unraveling the Molecular Dynamics of Glucose Oxidase Desorption Induced by Argon Cluster Collision, S Bertolini and A Delcorte, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9074-9081 (2023). (DOI: 10.1021/acs.jpcb.3c04857) (abstract)
Investigation on wear-resistance of nanocrystalline Pt-Au by molecular dynamics simulations, T Pradhan and S Pal and C Deng, TRIBOLOGY INTERNATIONAL, 189, 108966 (2023). (DOI: 10.1016/j.triboint.2023.108966) (abstract)
Molecular Dynamics Simulation for Nanoindentation on Nano-Laminated Dual-Phase CoCrFeMnNi High-Entropy Alloy, PW Liu and HT Li and SW Song and XH Peng, JOM (2023). (DOI: 10.1007/s11837-023-06163-0) (abstract)
Coalescence of Al0.3CoCrFeNi polycrystalline high-entropy alloy in hot-pressed sintering: a molecular dynamics and phase-field study, QW Guo and H Hou and KL Wang and MX Li and PK Liaw and YH Zhao, NPJ COMPUTATIONAL MATERIALS, 9, 185 (2023). (DOI: 10.1038/s41524-023-01139-9) (abstract)
Molecular Simulations of MXene Nanosheet-Based Membranes for Syngas Separation, S Massoumilari and M Doganci and T Baysal and S Velioglu, ACS APPLIED NANO MATERIALS (2023). (DOI: 10.1021/acsanm.3c03526) (abstract)
Evolution of fullerenes in circumstellar envelopes by carbon condensation: insights from reactive molecular dynamics simulations, ZS Meng and Z Wang, MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 526, 3335-3341 (2023). (DOI: 10.1093/mnras/stad2754) (abstract)
Dehydration induced selective ion trapping by topology constrained atomically thin graphene-crown membranes, P Sahu and SM Ali, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 1540-1558 (2023). (DOI: 10.1039/d3me00118k) (abstract)
Spontaneously Generated Stress Waves inside Nanoparticles during Rapid Heating in Molecular Dynamics Simulation, ZX Song and W Luo and J Huang and JM Yu and M Li and YY Zhu, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 20477-20483 (2023). (DOI: 10.1021/acs.jpcc.3c03950) (abstract)
Disordering complexion transition of grain boundaries in bcc metals: Insights from atomistic simulations, S Starikov and A Abbass and R Drautz and M Mrovec, ACTA MATERIALIA, 261, 119399 (2023). (DOI: 10.1016/j.actamat.2023.119399) (abstract)
Anti-fatigue nanomechanics in the pre-cracked graphene-copper artificial nacre under cyclic tension, XY Liu and YF Xu and JC Shi and YB Zhu and S Zhang and HA Wu, CARBON, 215, 118505 (2023). (DOI: 10.1016/j.carbon.2023.118505) (abstract)
Deformation, damage, and reaction characteristics during the collision between Ni and Al nanoparticles, KX Zhu and YF Xie and JL Shao and PW Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 27654-27667 (2023). (DOI: 10.1039/d3cp02927a) (abstract)
Pillaring Behavior of Organic Molecules on MXene: Insights from Molecular Dynamics Simulations, XC Qiu and L Dai and HB Li and KG Qu and R Li, LANGMUIR (2023). (DOI: 10.1021/acs.langmuir.3c01682) (abstract)
Study on the Sliding Tribological Behavior of Oleic Acid-Modified MoS2 under Boundary Lubrication, LM Guo and L Pan and Z Li, LANGMUIR, 39, 14562-14572 (2023). (DOI: 10.1021/acs.langmuir.3c01791) (abstract)
Surface tension of metallic glass forming liquid nanoparticles, YY Zhu and H Wang and LK Wu and M Li, APPLIED PHYSICS LETTERS, 123, 151602 (2023). (DOI: 10.1063/5.0165219) (abstract)
Speciation of La3+-Cl- Complexes in Hydrothermal Fluids from Deep Potential Molecular Dynamics, W Zhang and L Zhou and TG Yan and MH Chen, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8926-8937 (2023). (DOI: 10.1021/acs.jpcb.3c05428) (abstract)
Investigation of the Multimechanism Laser Cleaning Dynamics for Rough Fused Silica Surfaces with Organic Contaminants: A Computational Simulation and Atomic Analysis, TT Wang and QS Bai and YH Li and WM Guo and HF Wang and YH Dou and XJ Liu, LANGMUIR, 39, 15095-15106 (2023). (DOI: 10.1021/acs.langmuir.3c02149) (abstract)
Deformation response of highly stretchable and ductile graphene kirigami under uniaxial and biaxial tension, P Shi and Y Chen and Y Wei and J Feng and T Guo and YM Tu and P Sareh, PHYSICAL REVIEW B, 108, 134105 (2023). (DOI: 10.1103/PhysRevB.108.134105) (abstract)
Layer dependency of in-plane thermal conductivity in graphene/hBN van der Waals heterostructures: a molecular dynamics study, ZH Chen and KF Wang and Z Hao and KL Ren and LQ Yin and AY Guo and JH Zhang and XZ Lu, EUROPEAN PHYSICAL JOURNAL PLUS, 138, 899 (2023). (DOI: 10.1140/epjp/s13360-023-04522-z) (abstract)
Structural transition of single-walled carbon nanotube (6,6) bundles under lateral shocks, YM Li and B Zhang, DIAMOND AND RELATED MATERIALS, 140, 110476 (2023). (DOI: 10.1016/j.diamond.2023.110476) (abstract)
Machine learning predicts the glass transition of two-dimensional colloids besides medium-range crystalline order, EC Kim and DJ Chun and CB Park and BJ Sung, PHYSICAL REVIEW E, 108, 044602 (2023). (DOI: 10.1103/PhysRevE.108.044602) (abstract)
Active Brownian particles in external force fields: Field-theoretical models, generalized barometric law, and programmable density patterns, J Bickmann and S Bröker and M te Vrugt and R Wittkowski, PHYSICAL REVIEW E, 108, 044601 (2023). (DOI: 10.1103/PhysRevE.108.044601) (abstract)
Concretized structural evolution supported assembly-controlled film- forming kinetics in slot-die coated organic photovoltaics, H Zhang and CY Tian and ZQ Zhang and ML Xie and JQ Zhang and LY Zhu and ZX Wei, NATURE COMMUNICATIONS, 14, 6312 (2023). (DOI: 10.1038/s41467-023-42018-7) (abstract)
Desorption properties of the R600, R134a and their mixtures in several MOF structures: A molecular dynamics study, W Liu and N Wang and J Chen and AJ Shen and F Liang, HELIYON, 9, e20774 (2023). (DOI: 10.1016/j.heliyon.2023.e20774) (abstract)
Mechanistic Insights into Water Autoionization through Metadynamics Simulation Enhanced by Machine Learning, L Liu and YQ Tian and XY Yang and CE Liu, PHYSICAL REVIEW LETTERS, 131, 158001 (2023). (DOI: 10.1103/PhysRevLett.131.158001) (abstract)
Effect of loading rate on the dislocation emission from crack-tip under hydrogen environment, K Zhao and F Zhao and Q Lin and XD Li and JP Xiao and YJ Gu and QF Chen, MATERIALS TODAY COMMUNICATIONS, 37, 107269 (2023). (DOI: 10.1016/j.mtcomm.2023.107269) (abstract)
An atomistic study on grain-size and temperature effects on mechanical properties of polycrystal CoCrFeNi high-entropy alloys, L Xie and GD Wu and Q Peng and JP Liu and DY Li and WR Wang, MATERIALS TODAY COMMUNICATIONS, 37, 107264 (2023). (DOI: 10.1016/j.mtcomm.2023.107264) (abstract)
Novel green chemical mechanical polishing for an aluminum alloy and mechanisms interpreted by molecular dynamics simulations and measurements, YB Li and ZY Zhang and XQ Deng and HX Zhou and Y Gu and CJ Shi and SH Liu and W Wang and W Zhang, SURFACES AND INTERFACES, 42, 103493 (2023). (DOI: 10.1016/j.surfin.2023.103493) (abstract)
Evaluation of mechanical properties of triple-junction-free polycrystalline graphene, J Heo and J Han, NANOTECHNOLOGY, 34, 415704 (2023). (DOI: 10.1088/1361-6528/ace44e) (abstract)
Exploring NaCl-PuCl3 molten salts with machine learning interatomic potentials and graph theory, MT Nguyen and VA Glezakou and R Rousseau and PD Paviet, APPLIED MATERIALS TODAY, 35, 101951 (2023). (DOI: 10.1016/j.apmt.2023.101951) (abstract)
Molecular dynamics simulations of the dielectric constants of salt-free and salt-doped polar solvents, CJ Shock and MJ Stevens and AL Frischknecht and I Nakamura, JOURNAL OF CHEMICAL PHYSICS, 159, 134507 (2023). (DOI: 10.1063/5.0165481) (abstract)
Hydrogen passivation accelerated conversion of cotton to graphene, JJ He and XD Li, SUSTAINABLE MATERIALS AND TECHNOLOGIES, 38, e00736 (2023). (DOI: 10.1016/j.susmat.2023.e00736) (abstract)
Effects of loading rates on interfacial adhesion between aggregates and asphalt binders, SL Wang and F Du and S Alghamdi and JH Feng and FL Chen and ZX Wang and CH Wu and HX Xiong and K Liu and YY Zheng and D Huston and M Dewoolkar and T Tan, CONSTRUCTION AND BUILDING MATERIALS, 408, 133454 (2023). (DOI: 10.1016/j.conbuildmat.2023.133454) (abstract)
In search of a precursor for crystal nucleation of hard and charged colloids, M de Jager and F Smallenburg and L Filion, JOURNAL OF CHEMICAL PHYSICS, 159, 134902 (2023). (DOI: 10.1063/5.0161356) (abstract)
Ultra-high temperature Soret effect in a silicate melt: SiO2 migration to cold side, Y Nishida and M Shimizu and T Okuno and J Matsuoka and Y Shimotsuma and K Miura, JOURNAL OF CHEMICAL PHYSICS, 159, 134504 (2023). (DOI: 10.1063/5.0167239) (abstract)
Virtual Volumetric Additive Manufacturing (VirtualVAM), TH Weisgraber and MP de Beer and SJ Huang and JJ Karnes and CC Cook and M Shusteff, ADVANCED MATERIALS TECHNOLOGIES, 8 (2023). (DOI: 10.1002/admt.202301054) (abstract)
Descriptor for slip-induced crack blunting in refractory ceramics, DG Sangiovanni and A Kraych and M Mrovec and J Salamania and M Oden and F Tasnadi and IA Abrikosov, PHYSICAL REVIEW MATERIALS, 7, 103601 (2023). (DOI: 10.1103/PhysRevMaterials.7.103601) (abstract)
Precipitation size and strain rate dependence of dislocation-amorphous nanopillar interaction mechanism in magnesium, MR An and MJ Su and RN Li and T Ye and Q Deng and HY Song and C Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 63-74 (2023). (DOI: 10.1016/j.jmrt.2023.09.208) (abstract)
Multiscale design and application of low adhesion strength DLC release layer, QY Liao and B Wang and F Ding and D Li and WY Liu and L Wang and YJ Yang and Y Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 26, 9518-9531 (2023). (DOI: 10.1016/j.jmrt.2023.09.247) (abstract)
Craze Extension Ratio of Semiflexible Polymer Glasses, K Nan and RS Hoy, MACROMOLECULES, 56, 8369-8375 (2023). (DOI: 10.1021/acs.macromol.3c01608) (abstract)
Crystal nucleation in a vapor deposited Lennard-Jones mixture, F Leoni and H Tanaka and J Russo, JOURNAL OF MOLECULAR LIQUIDS, 391, 123178 (2023). (DOI: 10.1016/j.molliq.2023.123178) (abstract)
X-ray and molecular dynamics study of the temperature-dependent structure of FLiNaK, JC Guo and YF Zhang and K Ludwig and HX Yan and A Levy and A Wadehra and MC Gao and C Benmore and M Rose and N Condon and A Powell and Y Zhong and U Pal, NUCLEAR MATERIALS AND ENERGY, 37, 101530 (2023). (DOI: 10.1016/j.nme.2023.101530) (abstract)
Local surface dynamics in the adsorbed film of pentane isomers on graphite, QK Loi and DJ Searles, CHEMICAL ENGINEERING SCIENCE, 282, 119359 (2023). (DOI: 10.1016/j.ces.2023.119359) (abstract)
Molecular simulations of premelted films between C-S-H and ice: Implication for cryo-suction in cement-based materials, XP Zhu and L Brochard and ZW Jiang and M Vandamme, CEMENT AND CONCRETE RESEARCH, 174, 107341 (2023). (DOI: 10.1016/j.cemconres.2023.107341) (abstract)
Determining the influence of temperature and pressure on the structural stability in a polyurea elastomer, T Eastmond and J Hu and V Alizadeh and R Hrubiak and J Oswald and K Kim and A Amirkhizi and P Peralta, POLYMER, 286, 126372 (2023). (DOI: 10.1016/j.polymer.2023.126372) (abstract)
Self-Assembling of Nonadditive Mixtures Containing Patchy Particles with Tunable Interactions, IQ Matos and FA Escobedo, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8982-8992 (2023). (DOI: 10.1021/acs.jpcb.3c05302) (abstract)
Asymmetric Domain Nucleation from Dislocation Core in Barium Titanate: Molecular Dynamics Simulation Using Machine-Learning Potential through Active Learning, G Deguchi and R Kobayashi and H Azuma and S Ogata and M Uranagase and S Spreafico, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS (2023). (DOI: 10.1002/pssr.202300292) (abstract)
Effect of twin boundary spacing on the mechanical properties of nano- columnar crystalline Cu-Ni alloy, XF Lu and X Yang and W Zhang and X Guo and JQ Ren and HT Xue and JC Li and FL Tang, MOLECULAR SIMULATION, 49, 1717-1725 (2023). (DOI: 10.1080/08927022.2023.2264941) (abstract)
Breakthrough Pressure Model of Shale Gas in Water-Saturated Nanopore- Throat Systems: Insights from Molecular Simulations, YX Cheng and XC Lu and Q Li and XD Liu and M Fan, TRANSPORT IN POROUS MEDIA, 150, 735-752 (2023). (DOI: 10.1007/s11242-023-02030-3) (abstract)
Tuning conducting phases in C3N/C2N heterostructures: applications in thermoelectrics, MA Bazrafshan and F Khoeini and C Stampfl, JOURNAL OF MATERIALS CHEMISTRY C, 11, 14404-14412 (2023). (DOI: 10.1039/d3tc02518g) (abstract)
Reversible and high-contrast thermal conductivity switching in a flexible covalent organic framework possessing negative Poisson's ratio, S Thakur and A Giri, MATERIALS HORIZONS, 10 (2023). (DOI: 10.1039/d3mh01417g) (abstract)
Humidity-Responsive Polymorphism in CALF-20: A Resilient MOF Physisorbent for CO2 Capture, ZHY Chen and CH Ho and XL Wang and SM Vornholt and TM Rayder and T Islamoglu and OK Farha and F Paesani and KW Chapman, ACS MATERIALS LETTERS, 5, 2942-2947 (2023). (DOI: 10.1021/acsmaterialslett.3c00930) (abstract)
Study on Cu6Sn5 morphology and grain orientation transition at the interface of (111) nt-Cu and liquid Sn, ZC Sa and S Wang and JY Feng and JY Wen and XD Liu and YH Tian, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 26, 9112-9126 (2023). (DOI: 10.1016/j.jmrt.2023.09.189) (abstract)
Elucidating the Competitive Adsorption of H2O and CO2 in CALF-20: New Insights for Enhanced Carbon Capture Metal-Organic Frameworks, CH Ho and F Paesani, ACS APPLIED MATERIALS & INTERFACES, 15, 48287-48295 (2023). (DOI: 10.1021/acsami.3c11092) (abstract)
Tunable strain and bandgap in subcritical-sized MoS2 nanobubbles, M Gastaldo and J Varillas and A Rodríguez and M Velicky and O Frank and M Kalbác, NPJ 2D MATERIALS AND APPLICATIONS, 7, 71 (2023). (DOI: 10.1038/s41699-023-00432-x) (abstract)
Molecular dynamic simulations of deformation behaviour of blended polyethylene, JF Shi and J Zhou and L Liu and WX Liu and CQ Miao, MOLECULAR SIMULATION, 49, 1698-1708 (2023). (DOI: 10.1080/08927022.2023.2260496) (abstract)
Laser-Induced MXene-Functionalized Graphene Nanoarchitectonics-Based Microsupercapacitor for Health Monitoring Application, S Deshmukh and K Ghosh and M Pykal and M Otyepka and M Pumera, ACS NANO, 17, 20537-20550 (2023). (DOI: 10.1021/acsnano.3c07319) (abstract)
Accurate energy barriers for catalytic reaction pathways: an automatic training protocol for machine learning force fields, LL Schaaf and E Fako and S De and A Schaefer and G Csanyi, NPJ COMPUTATIONAL MATERIALS, 9, 180 (2023). (DOI: 10.1038/s41524-023-01124-2) (abstract)
Atomistic Insight into the Interfacial Structuring of ZIF-67 MOF/Polymer Composites and Their Propylene-Propane Adsorption Properties, EB Dogan and G Maurin and MG Ahunbay, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 20491-20502 (2023). (DOI: 10.1021/acs.jpcc.3c04377) (abstract)
Functional Group-Dependent Proton Conductivity of Phosphoric Acid-Doped Ion-Pair Coordinated Polymer Electrolytes: A Molecular Dynamics Study, H Lee and WA III Goddard and J Cha and WJ Choi and SH Noh and H Shin and H Kim, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8993-8999 (2023). (DOI: 10.1021/acs.jpcb.3c05690) (abstract)
OpenMSCG: A Software Tool for Bottom-Up Coarse-Graining, YX Peng and AJ Pak and AEP Durumeric and PG Sahrmann and S Mani and J Jin and TD Loose and J Beiter and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8537-8550 (2023). (DOI: 10.1021/acs.jpcb.3c04473) (abstract)
Molecular dynamics simulations of droplet coalescence and impact dynamics on the modified surfaces: A review, T Li, COMPUTATIONAL MATERIALS SCIENCE, 230, 112547 (2023). (DOI: 10.1016/j.commatsci.2023.112547) (abstract)
Investigation of chemical short range order strengthening in a model Fe-12Ni-18Cr (at. %) stainless steel alloy: A modeling and experimental study, KV Chu and E Antillon and C Stewart and K Knipling and P Callahan and SN Wu and D Rowenhorst and DL Mcdowell, ACTA MATERIALIA, 261, 119385 (2023). (DOI: 10.1016/j.actamat.2023.119385) (abstract)
On the binary diffusion coefficients of n-alkanes in He/N 2, Y Li and YX Gui and XQ You, COMBUSTION AND FLAME, 257, 112795 (2023). (DOI: 10.1016/j.combustflame.2023.112795) (abstract)
On the missing single collision peak in low energy heavy ion scattering, RA Wilhelm and MJ Deuzeman and S Rai and W Husinsky and PS Szabo and H Biber and R Stadlmayr and C Cupak and J Hundsbichler and C Lemell and W Moeller and A Mutzke and G Hobler and OO Versolato and F Aumayr and R Hoekstra, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 544, 165123 (2023). (DOI: 10.1016/j.nimb.2023.165123) (abstract)
Modified Kozeny-Carman equation for estimating hydraulic conductivity in nanoscale pores of clayey soils with active surfaces, Y Zhong and AN Zhou and JP Du and JD Teng and SL Shen, JOURNAL OF HYDROLOGY, 626, 130209 (2023). (DOI: 10.1016/j.jhydrol.2023.130209) (abstract)
Data-Driven Approach to Coarse-Graining Simple Liquids in Confinement, I Nadkarni and HY Wu and NR Aluru, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7358-7370 (2023). (DOI: 10.1021/acs.jctc.3c00633) (abstract)
A new sequential multiscale model for interface failure of graphene reinforced epoxy nanocomposites based on MD and SBFEM, M Pang and YY Wang and TX Shi and YL Jing and X Zhang and YQ Zhang, COMPOSITE STRUCTURES, 325, 117588 (2023). (DOI: 10.1016/j.compstruct.2023.117588) (abstract)
Role of microscopic degrees of freedom in mechanical response of bicrystal nanopillars, A Mishra and K Dang and EM Kober and SJ Fensin and N Mathew, MATERIALS RESEARCH LETTERS, 11, 872-878 (2023). (DOI: 10.1080/21663831.2023.2252885) (abstract)
Order-Disorder Transition of Two-Dimensional Molecular Networks through a Stoichiometric Design, JY Lu and D Nieckarz and H Jiang and ZW Zhu and YY Yan and FR Zheng and W Rzysko and J Lisiecki and P Szabelski and Q Sun, ACS NANO, 17, 20194-20202 (2023). (DOI: 10.1021/acsnano.3c05945) (abstract)
Improving stability and transferability of machine learned interatomic potentials using physically informed bounding potentials, H Zhou and D Dickel and CD Barrett, JOURNAL OF MATERIALS RESEARCH (2023). (DOI: 10.1557/s43578-023-01174-8) (abstract)
Mixing Linear Polymers with Rings and Catenanes: Bulk and Interfacial Behavior, R Stano and CN Likos and SA Egorov, MACROMOLECULES (2023). (DOI: 10.1021/acs.macromol.3c01267) (abstract)
Pragmatic Coarse-Graining of Proteins: Models and Applications, L Borges-Araujo and I Patmanidis and AP Singh and LHS Santos and AK Sieradzan and S Vanni and C Czaplewski and S Pantano and W Shinoda and L Monticelli and A Liwo and SJ Marrink and PCT Souza, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7112-7135 (2023). (DOI: 10.1021/acs.jctc.3c00733) (abstract)
Insights into nanomechanical behavior of B. mori silk fibroin-hydroxyapatite bio-nanocomposite using MD simulations: Role of varying hydroxyapatite content, M Patel and SP Singh and DK Dubey, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 147, 106125 (2023). (DOI: 10.1016/j.jmbbm.2023.106125) (abstract)
The influence of engineering strain rates on the atomic structure, crack propagation and cavitation formation in Al based metallic glass, YQ Jiang and P Peng, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 26, 8997-9008 (2023). (DOI: 10.1016/j.jmrt.2023.09.205) (abstract)
Mixed Anionic/Cationic Collectors for Pyrite Flotation: An Experimental and Theoretical Study, K Javdantabar and M Gharabaghi and H Abdollahi and A Mabudi and MO Shirmard, MINERAL PROCESSING AND EXTRACTIVE METALLURGY REVIEW (2023). (DOI: 10.1080/08827508.2023.2264459) (abstract)
Role played by phonon drag on accuracy of MD simulations of nanowires due to deficiently selected strain rates, SA Meguid and SI Kundalwal and AR Alian, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 19, 729-738 (2023). (DOI: 10.1007/s10999-023-09684-3) (abstract)
Nonmonotonic magnetic field dependence of magnetization of self- assembled magnetite nanoparticles, ZZ Guo and Y Hu, APPLIED PHYSICS LETTERS, 123, 142405 (2023). (DOI: 10.1063/5.0174798) (abstract)
Critical Evaluation of Five Classical Force Fields for CsPbI3: Limitations in Modeling Phase Stability and Transformations, XM Hao and JL Liu and M Deng and ZC Fan, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 20157-20168 (2023). (DOI: 10.1021/acs.jpcc.3c05175) (abstract)
Minimum Free-Energy Shapes of Ag Nanocrystals: Vacuum vs Solution, TY Yan and HZ Zhang and KA Fichthorn, ACS NANO, 17, 19288-19304 (2023). (DOI: 10.1021/acsnano.3c06395) (abstract)
Effect of geometry of crystalline dendrite on the uniaxial tension behavior of metallic glass matrix composites based on molecular dynamics simulations, JQ Xi and F Yang and X Zhang and HF Zhou, MATERIALS TODAY COMMUNICATIONS, 37, 107229 (2023). (DOI: 10.1016/j.mtcomm.2023.107229) (abstract)
Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations, ZZ Zeng and F Wodaczek and KY Liu and F Stein and J Hutter and J Chen and BQ Cheng, NATURE COMMUNICATIONS, 14, 6131 (2023). (DOI: 10.1038/s41467-023-41865-8) (abstract)
Molecular dynamics simulation of the coalescence of surfactant-laden droplets, S Arbabi and P Deuar and M Denys and R Bennacer and ZZ Che and PE Theodorakis, SOFT MATTER, 19, 8070-8080 (2023). (DOI: 10.1039/d3sm01046e) (abstract)
Effects of seawater on the formation and mechanical properties of Friedel's salt associated with tricalcium aluminate, YM Cai and Y Tao and DX Xuan and XH Zhu and CS Poon, CEMENT AND CONCRETE RESEARCH, 174, 107340 (2023). (DOI: 10.1016/j.cemconres.2023.107340) (abstract)
High rejection stacked single-layer graphene membranes for water treatment, M Laurenti and M Fontana and F Raffone and A Pellegrino and S Bianco and E Tresso and CF Pirri and G Cicero, 2D MATERIALS, 10, 045002 (2023). (DOI: 10.1088/2053-1583/ace45b) (abstract)
Relaxation effects in twisted bilayer molybdenum disulfide: structure, stability, and electronic properties, FM Arnold and A Ghasemifard and A Kuc and J Kunstmann and T Heine, 2D MATERIALS, 10, 045010 (2023). (DOI: 10.1088/2053-1583/aceb75) (abstract)
Energetic contributions to deformation twinning in magnesium, E Kapan and S Alkan and CC Aydiner and JK Mason, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075002 (2023). (DOI: 10.1088/1361-651X/acec8c) (abstract)
A strategy for 2D MXenes as thermal management materials by laser shock nanoshaping, DD Branco and GJ Cheng, JOURNAL OF PHYSICS-MATERIALS, 6, 045005 (2023). (DOI: 10.1088/2515-7639/acef96) (abstract)
A molecular dynamics study of the effects of velocity and diameter on the impact behavior of zinc oxide nanoparticles, S Burlison and MF Becker and D Kovar, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075008 (2023). (DOI: 10.1088/1361-651X/acf060) (abstract)
Twin-boundary and precipitate interaction in Mg-Al alloy: an MD study, A Moitra, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075007 (2023). (DOI: 10.1088/1361-651X/acf2ae) (abstract)
Effects of vacancy concentration on the edge dislocation motion in copper by atomic simulations, WJ Chen and R Li and SL Yao and WJ Zhu and XF Li and JZ Fang and K Wang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075006 (2023). (DOI: 10.1088/1361-651X/acf2af) (abstract)
Bounds on the Poisson's Ratios of Diamond-Like Structures, Y Liu and CB Zhang and H Yang and EL Gao, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 90, 101009 (2023). (DOI: 10.1115/1.4062700) (abstract)
Comparing interatomic potentials in calculating basic structural parameters and Peierls stress in tungsten-based random binary alloys, AA Mamun and SZ Xu and XG Li and YQ Su, PHYSICA SCRIPTA, 98, 105923 (2023). (DOI: 10.1088/1402-4896/acf533) (abstract)
Effects of bismuth nanoparticles on the nano-cutting properties of single-crystal iron materials: a molecular dynamics study, MG Wang and FZ Wang and HB Wang and JC Zhang and XN Zhao and H Wu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 687 (2023). (DOI: 10.1007/s00339-023-06953-y) (abstract)
Nonmonotonic dependence of adhesion between liquid aluminum and silicon surface on the temperature of the surface, ZY Liu and ZY Rui and Y Huang and X Lv and JT Zhuo and SM Ding and Y Dong, PHYSICA SCRIPTA, 98, 105934 (2023). (DOI: 10.1088/1402-4896/acf69b) (abstract)
Tensile strength of a transverse grain boundary in a single-walled carbon nanotube, YS Xie and K Shibata and T Mizoguchi, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 621-627 (2023). (DOI: 10.2109/jcersj2.23062) (abstract)
Coarse-grained molecular dynamics simulation on strain-hardening and fracture behaviors of polycarbonate: Effect of polydispersity and spatial distribution, T Leelaprachakul and A Kubo and Y Umeno, JOURNAL OF POLYMER RESEARCH, 30, 398 (2023). (DOI: 10.1007/s10965-023-03785-5) (abstract)
Simulation of Copper Nanostructure Formation on Silicon Dioxide Microsubstrate Surface, II Fairushin and AY Shemakhin, HIGH ENERGY CHEMISTRY, 57, S41-S44 (2023). (DOI: 10.1134/S001814392307010X) (abstract)
Enhanced reduction of thermal conductivity across kink dislocation textures in magnesium oxide, W Sekimoto and S Fujii and M Yoshiya, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 595-599 (2023). (DOI: 10.2109/jcersj2.23066) (abstract)
Effect of Ar pressure on the wettability of copper droplet on graphite substrate by molecular dynamics simulation, JY Nan and XB He and XH Qu and JS Wei and ZJ Zhang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 732 (2023). (DOI: 10.1007/s00339-023-07008-y) (abstract)
Coarse-grained explicit-solvent molecular dynamics simulations of semidilute unentangled polyelectrolyte solutions, JM Carrillo and YY Wang and R Kumar and BG Sumpter, EUROPEAN PHYSICAL JOURNAL E, 46, 92 (2023). (DOI: 10.1140/epje/s10189-023-00342-2) (abstract)
Global structure optimization following imaginary phonon modes accelerated by machine learning potentials in Cu, Ag, and Au, T Naruse and A Seko and I Tanaka, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 746-750 (2023). (DOI: 10.2109/jcersj2.23056) (abstract)
A guideline for searching for stable grain boundary structure by utilizing crystallographic information: A method based on non-identical termination, Y Hata and YS Xie and K Shibata and T Mizoguchi, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 738-745 (2023). (DOI: 10.2109/jcersj2.23019) (abstract)
Ability of molecular dynamics to take into account the tension/compression asymmetry in the Ni/Ni3Al systems observed in nickel base superalloys, AN Dieng and C Gerard and J Cormier and JC Grandidier, JOURNAL OF NANOPARTICLE RESEARCH, 25, 206 (2023). (DOI: 10.1007/s11051-023-05815-1) (abstract)
Simultaneously enhancing the tensile strength and ductility of high entropy alloys by nanoscale precipitates/fillers, P Liu and S Chen and QX Pei and ZH Aitken and WH Li and YW Zhang, APL MATERIALS, 11, 101113 (2023). (DOI: 10.1063/5.0168668) (abstract)
Modeling the influence of the external electric fields on water viscosity inside carbon nanotubes, M Farrokhbin and A Lohrasebi, EUROPEAN PHYSICAL JOURNAL E, 46, 93 (2023). (DOI: 10.1140/epje/s10189-023-00357-9) (abstract)
Numerical Investigation on the Effects of Grain Size and Grinding Depth on Nano-Grinding of Cadmium Telluride Using Molecular Dynamics Simulation, CL Liu and WS Yip and S To and BL Chen and JF Xu, NANOMATERIALS, 13, 2670 (2023). (DOI: 10.3390/nano13192670) (abstract)
Structural and Electromagnetic Signatures of Anatase and Rutile NTs and Sheets in Three Different Water Models under Different Temperature Conditions, EPE Ruiz and SP Thirumuruganandham and JCL Lago, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 14878 (2023). (DOI: 10.3390/ijms241914878) (abstract)
Alloying reaction mechanism of shocked Ni/Al nanolaminates regulated via atomic diffusion, Y Li and L Zhang and W Xiong and MT Tan and C Liu and XF Zhang, PHYSICS OF FLUIDS, 35, 106105 (2023). (DOI: 10.1063/5.0170015) (abstract)
Comparison of H2O Adsorption and Dissociation Behaviors on Rutile (110) and Anatase (101) Surfaces Based on ReaxFF Molecular Dynamics Simulation, H Zhou and H Zhang and SL Yuan, MOLECULES, 28, 6823 (2023). (DOI: 10.3390/molecules28196823) (abstract)
Investigating the Influence of Diffusion on the Cohesive Zone Model of the SiC/Al Composite Interface, M Tahani and E Postek and T Sadowski, MOLECULES, 28, 6757 (2023). (DOI: 10.3390/molecules28196757) (abstract)
Asymmetric nanoparticle oxidation observed in-situ by the evolution of diffraction contrast, AR Poerwoprajitno and N Baradwaj and MK Singh and CB Carter and DL Huber and R Kalia and J Watt, JOURNAL OF PHYSICS-MATERIALS, 6, 045013 (2023). (DOI: 10.1088/2515-7639/ad025f) (abstract)
Water flow in a polymeric nanoslit channel with graphene and hexagonal boron nitride wall coatings: An atomistic study, D Becerra and A Córdoba and JH Walther and HA Zambrano, PHYSICS OF FLUIDS, 35, 102009 (2023). (DOI: 10.1063/5.0165657) (abstract)
Dynamic formation of preferentially lattice oriented, self trapped hydrogen clusters, MA Cusentino and EL Sikorski and MJ McCarthy and AP Thompson and MA Wood, MATERIALS RESEARCH EXPRESS, 10, 106513 (2023). (DOI: 10.1088/2053-1591/acfae7) (abstract)
Atomistic Simulations of Dislocation-Void Interactions in Concentrated Solid Solution Alloys, A Vaid and M Zaiser and E Bitzek, METALS, 13, 1655 (2023). (DOI: 10.3390/met13101655) (abstract)
Atomic motion behavior calculation and bonding mechanism analysis of explosive welding of high-strength and high-hardness titanium alloy Ti6Al4V/aluminum alloy 7075, W Xiaoming and S Changgen and W Haitao and L Xuchuan and S Zerui, MATERIALS RESEARCH EXPRESS, 10, 106518 (2023). (DOI: 10.1088/2053-1591/ad019f) (abstract)
Effects of Stress State, Crack-γ/γ′ Phase Interface Relative Locations and Orientations on the Deformation and Crack Propagation Behaviors of the Ni-Based Superalloy-A Molecular Dynamics Study, XM Qin and YL Liang and JB Gu, CRYSTALS, 13, 1446 (2023). (DOI: 10.3390/cryst13101446) (abstract)
Molecular Dynamics Investigation on the Diffusion of POSS in Insulating Oil Under External Electric Field, HC Zuo and ZY Huang and Q Wang and J Li and XY Chen, IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION, 30, 1991-2000 (2023). (DOI: 10.1109/TDEI.2023.3281534) (abstract)
Structural origin for composition-dependent nearest atomic distance in Cu-Zr metallic glass, C Zhang and HS Liu and HL Peng, CHINESE PHYSICS B, 32, 116101 (2023). (DOI: 10.1088/1674-1056/acce99) (abstract)
Electronic, Thermal and Mechanical Properties of Carbon and Boron Nitride Holey Graphyne Monolayers, B Mortazavi, MATERIALS, 16, 6642 (2023). (DOI: 10.3390/ma16206642) (abstract)
Mechanical Responses of a Single Myelin Layer: A Molecular Simulation Study, F Maliha and A Adnan, BIOMOLECULES, 13, 1525 (2023). (DOI: 10.3390/biom13101525) (abstract)
Ballistic phonon lensing by the non-planar interfaces of embedded nanoparticles, T Maranets and Y Wang, NEW JOURNAL OF PHYSICS, 25, 103038 (2023). (DOI: 10.1088/1367-2630/ad025a) (abstract)
An atomistic-continuum concurrent statistical coupling technique for amorphous materials using anchor points, SS Aditya and T Sohail and S Roy, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075012 (2023). (DOI: 10.1088/1361-651X/acf514) (abstract)
A Molecular Dynamics Simulation Study of In- and Cross-Plane Thermal Conductivity of Bilayer Graphene, R Mohammadi and MR Ghaderi and E Hajian, MATERIALS, 16, 6714 (2023). (DOI: 10.3390/ma16206714) (abstract)
Explicit solvent machine-learned coarse-grained model of sodium polystyrene sulfonate to capture polymer structure and dynamics, PA Taylor and MJ Stevens, EUROPEAN PHYSICAL JOURNAL E, 46, 97 (2023). (DOI: 10.1140/epje/s10189-023-00355-x) (abstract)
NiTi2, a New Liquid Glass, RF Tournier and MI Ojovan, MATERIALS, 16, 6681 (2023). (DOI: 10.3390/ma16206681) (abstract)
Molecular dynamics simulation of ultrasound cavitation occurring in copper-water nanofluid, DW Zhang and CA Duan and J Guan and SX Chen and X Ha and TL Liu and DP Liu and SZ Tang, PHYSICS OF FLUIDS, 35, 102021 (2023). (DOI: 10.1063/5.0167210) (abstract)
Atomistic modeling of lithium materials from deep learning potential with ab initio accuracy, HD Wang and T Li and YF Yao and XF Liu and WD Zhu and Z Chen and ZJ Li and W Hu, CHINESE JOURNAL OF CHEMICAL PHYSICS, 36, 573-581 (2023). (DOI: 10.1063/1674-0068/cjcp2211173) (abstract)
Atomic-level insights on enhanced strength and ductility of Al-Mg-Si alloys with fl"-Mg5Si6 at cryogenic temperatures, G Lei and HT Gao and Y Zhang and XH Cui and HL Yu, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 33, 2943-2954 (2023). (DOI: 10.1016/S1003-6326(23)66309) (abstract)
Molecular dynamics study on the effect of temperature on HCP→ FCC phase transition of magnesium alloy, C Xue and S Li and ZB Chu and QH Yang and YG Li and LF Ma and L Tuo, JOURNAL OF MAGNESIUM AND ALLOYS, 11, 3749-3764 (2023). (DOI: 10.1016/j.jma.2022.03.013) (abstract)
Development of an automated reliable method to compute transport properties from DPD equilibrium simulations: Application to simple fluids, N Lauriello and G Boccardo and D Marchisio and M Lísal and A Buffo, COMPUTER PHYSICS COMMUNICATIONS, 291, 108843 (2023). (DOI: 10.1016/j.cpc.2023.108843) (abstract)
Effect of temperature on near-surface microstructural evolution in nanocrystalline metal under shear stress, G Lei and JR Xing and HT Gao and XH Cui and HL Yu, JOURNAL OF CENTRAL SOUTH UNIVERSITY, 30, 3173-3186 (2023). (DOI: 10.1007/s11771-023-5462-x) (abstract)
Effect of Repeated Nanocutting on Surface Quality and Subsurface Damage of γ-TiAl Alloy, Y Liu and RC Feng and P Yao and HY Li and H Cao and CL Lei and JH Li, RARE METAL MATERIALS AND ENGINEERING, 52, 3507-3514 (2023). (DOI: 10.12442/j.issn.1002-185X.20220764) (abstract)
SIMULATION OF WETTABILITY OF NANOTEXTURED SURFACES BY MOLECULAR DYNAMICS, VA Andryushchenko and KV Artishevskii and DV Smovzh, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 64, 814-820 (2023). (DOI: 10.1134/S0021894423050103) (abstract)
Selective Adsorption of Organic Micro-Pollutants by Smectite Clays Revealed from Atomistic Simulations, M Cancade and T Thiebault and P Mignon, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 14781 (2023). (DOI: 10.3390/ijms241914781) (abstract)
Multi-component delocalized nonlinear vibrational modes in nickel, OV Bachurina and RT Murzaev and SA Shcherbinin and AA Kudreyko and S Dmitriev and D Bachurin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075009 (2023). (DOI: 10.1088/1361-651X/acf14a) (abstract)
Review: Machine learning for advancing low-temperature plasma modeling and simulation, J Trieschmann and L Vialetto and T Gergs, JOURNAL OF MICRO-NANOPATTERNING MATERIALS AND METROLOGY-JM3, 22, 041504 (2023). (DOI: 10.1117/1.JMM.22.4.041504) (abstract)
The tensile and compressive deformation mechanisms of the Cu/Al2Cu/Al-layered composites via molecular dynamics simulation, XQ Bian and AQ Wang and JP Xie and P Liu and ZP Mao and ZW Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 719 (2023). (DOI: 10.1007/s00339-023-07002-4) (abstract)
Mapping microstructure to shock-induced temperature fields using deep learning, CY Li and JC Verduzco and BH Lee and RJ Appleton and A Strachan, NPJ COMPUTATIONAL MATERIALS, 9, 178 (2023). (DOI: 10.1038/s41524-023-01134-0) (abstract)
A new method for predicting dislocation emission of grain boundary in bicrystal Mg, JP Ma and L Yuan and YX Duan and DB Shan and B Guo, JOURNAL OF MATERIALS SCIENCE, 58, 15219-15231 (2023). (DOI: 10.1007/s10853-023-08965-8) (abstract)
Novel two-dimensional fused pentagon monolayer as a separation membrane with high desalination properties, YT Niu and K Meng and T Xu and JL Wang and XX Xiao and J Rong and XH Yu and YN Zhang and Y Wei, DIAMOND AND RELATED MATERIALS, 140, 110448 (2023). (DOI: 10.1016/j.diamond.2023.110448) (abstract)
Robust crystal structure identification at extreme conditions using a density-independent spectral descriptor and supervised learning, P Lafourcade and JB Maillet and C Denoual and E Duval and A Allera and AM Goryaeva and MC Marinica, COMPUTATIONAL MATERIALS SCIENCE, 230, 112534 (2023). (DOI: 10.1016/j.commatsci.2023.112534) (abstract)
Buckling behavior of T-carbon nanobeams and nanoplates: A molecular dynamics study, S Ajori and AR Eftekharfar, PHYSICA B-CONDENSED MATTER, 670, 415347 (2023). (DOI: 10.1016/j.physb.2023.415347) (abstract)
High Impact Resistance of 2D MXene with Multiple Fracture Modes, LL Miao and C Sui and WZ Hao and YS Zhao and GX Zhao and JX Li and JJ Li and G Cheng and YN Sang and CX Zhao and ZH Xu and XD He and C Wang, NANO LETTERS, 23, 9065-9072 (2023). (DOI: 10.1021/acs.nanolett.3c02842) (abstract)
Size effects on dislocation starvation in Cu nanopillars: a molecular dynamic simulations study, G Sainath and V Shankar and A Nagesha, MOLECULAR SIMULATION, 49, 1709-1716 (2023). (DOI: 10.1080/08927022.2023.2262045) (abstract)
Structure, Dynamics, and Rheology of Vitrimers, JS Xia and JA Kalow and MO de la Cruz, MACROMOLECULES, 56, 8080-8093 (2023). (DOI: 10.1021/acs.macromol.3c01366) (abstract)
Coil-Helix Block Copolymers Can Exhibit Divergent Thermodynamics in the Disordered Phase, MJ Grant and BJ Fingler and N Buchanan and P Padmanabhan, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1547-1558 (2023). (DOI: 10.1021/acs.jctc.3c00680) (abstract)
Exploring adsorption behavior of sulfur and nitrogen compounds on transition metal-doped Cu(100) surfaces: insights from DFT and MD simulations, A Benbella and H Jabraoui and I Matrane and M Mazroui, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 27553-27565 (2023). (DOI: 10.1039/d3cp04379g) (abstract)
Methane adsorption of nanocomposite shale in the presence of water: Insights from molecular simulations, S Babaei and H Ghasemzadeh and S Tesson, CHEMICAL ENGINEERING JOURNAL, 475, 146196 (2023). (DOI: 10.1016/j.cej.2023.146196) (abstract)
Dislocation-mediated migration of the α/β interfaces in titanium, JY Zhang and ZP Sun and D Qiu and FZ Dai and YS Zhang and DS Xu and WZ Zhang, ACTA MATERIALIA, 261, 119364 (2023). (DOI: 10.1016/j.actamat.2023.119364) (abstract)
Quantitative prediction of surface energy of high-entropy-alloys based on intrinsic descriptors, Z Yang and X Li and W Gao, SURFACES AND INTERFACES, 42, 103442 (2023). (DOI: 10.1016/j.surfin.2023.103442) (abstract)
Modeling the 4D discharge of lithium-ion batteries with a multiscale time-dependent deep learning framework, A Marcato and JE Santos and CY Liu and G Boccardo and D Marchisio and AA Franco, ENERGY STORAGE MATERIALS, 63, 102927 (2023). (DOI: 10.1016/j.ensm.2023.102927) (abstract)
Agglomeration Drives the Reversed Fractionation of Aqueous Carbonate and Bicarbonate at the Air-Water Interface, SW Devlin and S Jamnuch and Q Xu and AA Chen and J Qian and TA Pascal and RJ Saykally, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 22384-22393 (2023). (DOI: 10.1021/jacs.3c05093) (abstract)
Atomistic insights into the effect of temperature on capillary transport of water molecules in epoxy-modified calcium silicate hydrate nanopore: diffusion, kinetics, and mechanism, YP Xie and Q Luo, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08952-z) (abstract)
Logarithmic aging via instability cascades in disordered systems, D Shohat and Y Friedman and Y Lahini, NATURE PHYSICS (2023). (DOI: 10.1038/s41567-023-02220-2) (abstract)
Evaluation of soil fabric using elastic waves during load-unload, Y Li and M Otsubo and R Kuwano, JOURNAL OF ROCK MECHANICS AND GEOTECHNICAL ENGINEERING, 15, 2687-2700 (2023). (DOI: 10.1016/j.jrmge.2022.12.004) (abstract)
Puckered Zigzag Monolayer Ice: Does a Confined Flat Four-Coordinated Monolayer Ice Always Have a Corresponding Puckered Phase?, LY Wei and Q Bai and XJ Li and ZY Liu and CRY Li and YH Cui and L Shen and CQ Zhu and WH Fang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 8890-8895 (2023). (DOI: 10.1021/acs.jpclett.3c02065) (abstract)
Revealing Mechanistic Insights into Amorphous Graphite Formation from Oxygenated Polar Heavy-End Aromatic Feedstock, MS Nahian and R Pritom and MM Islam, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 20146-20156 (2023). (DOI: 10.1021/acs.jpcc.3c04899) (abstract)
Grain boundary migration facilitated by phase transformation and twinning in face-centered cubic metals, B Li and KF Chen, JOURNAL OF MATERIALS SCIENCE, 58, 14740-14757 (2023). (DOI: 10.1007/s10853-023-08863-z) (abstract)
Inorganic glass electrolytes with polymer-like viscoelasticity, T Dai and SY Wu and YX Lu and Y Yang and Y Liu and C Chang and XH Rong and RJ Xiao and JM Zhao and YH Liu and WH Wang and LQ Chen and YS Hu, NATURE ENERGY, 8, 1221-1228 (2023). (DOI: 10.1038/s41560-023-01356-y) (abstract)
Lattice thermal conductivities of Sb2Te3 quintuple layers from molecular dynamics simulations, I Jeong and YG Yoon, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 83, 675-680 (2023). (DOI: 10.1007/s40042-023-00932-5) (abstract)
Multiscale Investigation of Carbon Fiber Oxidation Kinetics: Bridging Atomistic Simulation and a Finite-Rate Reaction Model, H Tian and XT Niu and XZ Jiang and GB Cai and RZ Li, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 19947-19962 (2023). (DOI: 10.1021/acs.jpcc.3c03148) (abstract)
Nuclear induction lineshape modeling via hybrid SDE and MD approach, M Niknam and LS Bouchard, JOURNAL OF CHEMICAL PHYSICS, 159, 124201 (2023). (DOI: 10.1063/5.0163782) (abstract)
Discontinuous rigidity transition associated with shear jamming in granular simulations, V Babu and HA Vinutha and DP Bi and S Sastry, SOFT MATTER, 19, 9399-9404 (2023). (DOI: 10.1039/d3sm00725a) (abstract)
Simulation study of nucleation mechanism of grown-in dislocations near grain boundary during solidification of silicon, ZY Chang and ZG Xiao and ZQ Liu and ZH Chen and L Huang and YX Zhang and CL Hou, PHYSICA B-CONDENSED MATTER, 670, 415361 (2023). (DOI: 10.1016/j.physb.2023.415361) (abstract)
Effects of temperature on microstructures of MSA-type electroplating solution: a coarse-grained molecular dynamics simulation, T Li and C Liang and KF Yu and JC Li and CJ Lin and HF Li and YZ Xu and SS Cai and QS Zhu and QR Huang and W Xing and XZ Duan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 28272-28281 (2023). (DOI: 10.1039/d3cp03342b) (abstract)
Effects of copper on BCC-FCC phase transition of tungsten under compression and shear deformation, LY Yang and L Sun and CP Liang and HR Gong, PHYSICA B-CONDENSED MATTER, 670, 415352 (2023). (DOI: 10.1016/j.physb.2023.415352) (abstract)
Stress states and point defect capture radii of dislocation a-loops and c-loops in alpha-zirconium, JF March-Rico and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 587, 154752 (2023). (DOI: 10.1016/j.jnucmat.2023.154752) (abstract)
Atomic insights into the effect of rapid heating pretreatment on the mechanical stability of ⟨100⟩ symmetrical tilt GBs in nanocrystalline materials, YD Wang and CP Li and JJ Li and JJ Li, JOURNAL OF APPLIED PHYSICS, 134, 125104 (2023). (DOI: 10.1063/5.0166511) (abstract)
Molecular dynamics study of diffusionless phase transformations in HMX: β-HMX twinning and β-ε phase transition, A Pereverzev, JOURNAL OF APPLIED PHYSICS, 134, 125105 (2023). (DOI: 10.1063/5.0171571) (abstract)
Structures and energies of computed silicon (001) small angle mixed grain boundaries as a function of three macroscopic characters, W Wan and CX Tang, ACTA MATERIALIA, 261, 119353 (2023). (DOI: 10.1016/j.actamat.2023.119353) (abstract)
Promoting multiexciton interactions in singlet fission and triplet fusion upconversion dendrimers, GY He and EM Churchill and KR Parenti and JCY Zhang and P Narayanan and F Namata and M Malkoch and DN Congreve and A Cacciuto and MY Sfeir and LM Campos, NATURE COMMUNICATIONS, 14, 6080 (2023). (DOI: 10.1038/s41467-023-41818-1) (abstract)
Phonon transport in freestanding SrTiO3 down to the monolayer limit, Q Wang and C Wang and C Chi and NC Ouyang and RQ Guo and N Yang and Y Chen, PHYSICAL REVIEW B, 108, 115435 (2023). (DOI: 10.1103/PhysRevB.108.115435) (abstract)
Simulation study on the effect of polydisperse nanoparticles on polymer diffusion in crowded environments, DY Hua and MB Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 28252-28262 (2023). (DOI: 10.1039/d3cp03641c) (abstract)
First-principles molten salt phase diagrams through thermodynamic integration, T Shah and K Fazel and J Lian and LP Huang and YF Shi and R Sundararaman, JOURNAL OF CHEMICAL PHYSICS, 159, 124502 (2023). (DOI: 10.1063/5.0164824) (abstract)
Data Driven Discovery of MOFs for Hydrogen Gas Adsorption, SK Singh and AT Sose and FX Wang and KK Bejagam and SA Deshmukh, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 6686-6703 (2023). (DOI: 10.1021/acs.jctc.3c00081) (abstract)
Effects of twin thicknesses on incoherent twin-boundary structures in face-centered cubic metals, ZX Wang and YZ Guo and Y Ma and CP Yang and YD Zhai and X Yan and LH Wang and XD Han, SCIENCE CHINA-MATERIALS, 66, 4342-4348 (2023). (DOI: 10.1007/s40843-023-2572-2) (abstract)
Influence of Crystallographic Orientation on the Deformation of Ag Nanoparticles During High-Speed Impact, TV Chitrakar and MF Becker and D Kovar, JOURNAL OF THERMAL SPRAY TECHNOLOGY, 32, 2683-2700 (2023). (DOI: 10.1007/s11666-023-01664-5) (abstract)
Effect of Different sp2 Bond Contents on the Reactivity and Mechanical Properties of Coke Carbon: A ReaxFF Molecular Dynamics Study, ZX Xiong and KJ Li and YS Bu and Z Liang and H Zhang and HT Liao and F Zhou and JL Zhang, ACS OMEGA, 8, 37043-37053 (2023). (DOI: 10.1021/acsomega.3c04411) (abstract)
Theoretical investigation of protective graphene-coated metakaolin geopolymer interface under moisture and chemical composition effects, W Sekkal and M Izadifar and A Zaoui and N Ukrainczyk and E Koenders, POWDER TECHNOLOGY, 430, 119007 (2023). (DOI: 10.1016/j.powtec.2023.119007) (abstract)
Multiscale model for failure prediction of carbon-fiber-reinforced composites under off-axis load, T Watanabe and Y Kawagoe and K Shirasu and T Okabe, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 283, 112489 (2023). (DOI: 10.1016/j.ijsolstr.2023.112489) (abstract)
Grain refinement induced by grain boundary segregation in FeNiCrCoCu high-entropy alloys using molecular dynamics simulation of nanoindentation, YN Wang and YM Qi and TW He and ML Feng, MATERIALS CHEMISTRY AND PHYSICS, 310, 128489 (2023). (DOI: 10.1016/j.matchemphys.2023.128489) (abstract)
Synthesis of hollow bimetallic nanoparticles from Ultrafast Laser Irradiation: An atomistic simulation study, A Prada and FJ Valencia and M Ramirez and A Varas and J Rogan, COMPUTATIONAL MATERIALS SCIENCE, 230, 112516 (2023). (DOI: 10.1016/j.commatsci.2023.112516) (abstract)
Corrosion behaviors of iron in a supercritical CO2 environment: a molecular dynamics study, HX Guo and YZ Wang and LM Tan and ZJ Lu and LC Bai, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08948-9) (abstract)
Fluid-fluid interfacial properties during low salinity waterflooding, YQ Chen and J Shokri and V Niasar and M Mehana and CD Wood and Y Elakneswaran and JJ Zhao, JOURNAL OF MOLECULAR LIQUIDS, 390, 123142 (2023). (DOI: 10.1016/j.molliq.2023.123142) (abstract)
A refined numerical simulation approach to assess the neutron irradiation effect on the mechanical behavior of wurtzite GaN, TK Li and H Xu and FL Shang, COMPUTATIONAL MATERIALS SCIENCE, 230, 112520 (2023). (DOI: 10.1016/j.commatsci.2023.112520) (abstract)
Tuning moduli of hybrid bottlebrush elastomers by molecular architecture, V Asadi and J Ruiz-Franco and J van der Gucht and TE Kodger, MATERIALS & DESIGN, 234, 112326 (2023). (DOI: 10.1016/j.matdes.2023.112326) (abstract)
Crystal grain size effects and crystallinity dynamics during supersonic particle impacts, GY Song and CJ Hogan, INTERNATIONAL JOURNAL OF PLASTICITY, 170, 103758 (2023). (DOI: 10.1016/j.ijplas.2023.103758) (abstract)
Flow through Deformed Carbon Nanotubes Predicted by Rigid and Flexible Water Models, BHS Mendonça and EE de Moraes and A Kirch and RJC Batista and AB de Oliveira and MC Barbosa and H Chacham, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8634-8643 (2023). (DOI: 10.1021/acs.jpcb.3c02889) (abstract)
Driving force induced transition in thermal behavior of grain boundary migration in Ni, XY Song and C Deng, PHYSICAL REVIEW MATERIALS, 7, 093401 (2023). (DOI: 10.1103/PhysRevMaterials.7.093401) (abstract)
Theoretical Insight into the Effect of Steam Temperature on Heavy Oil/Steam Interface Behaviors Using Molecular Dynamics Simulation, RF Yang and DS Chen and W Zheng and TT Miao and F Liu and TC Wang and HY Chen and T Cheng, JOURNAL OF THERMAL SCIENCE, 32, 2179-2195 (2023). (DOI: 10.1007/s11630-023-1838-3) (abstract)
Thermal stress-assisted formation of submicron pillars from a thin film of CoCrCuFeNi high entropy alloy: experiments and simulations, S Yoon and Y Kimura and SJ Gu and Y Toku and Y Ju and Y Cui, RSC ADVANCES, 13, 28513-28526 (2023). (DOI: 10.1039/d3ra04759h) (abstract)
Modeling the effects of salt concentration on aqueous and organic electrolytes, SCC van der Lubbe and P Canepa, NPJ COMPUTATIONAL MATERIALS, 9, 175 (2023). (DOI: 10.1038/s41524-023-01126-0) (abstract)
Effect of a micro-scale dislocation pileup on the atomic-scale multi- variant phase transformation and twinning, YP Peng and RGLSY Ji and T Phan and L Capolungo and VI Levitas and LM Xiong, COMPUTATIONAL MATERIALS SCIENCE, 230, 112508 (2023). (DOI: 10.1016/j.commatsci.2023.112508) (abstract)
Experimental and theoretical investigations on new organic-inorganic silane/fullerol/α-SiC films with enhanced tribo-corrosion resistance, C Gong and ZY Cao and HR Wang and C Liu and ZF Hu and JE Qu and XY Wang and JS Jin, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 677, 132420 (2023). (DOI: 10.1016/j.colsurfa.2023.132420) (abstract)
A molecular dynamics study on the mechanical response of thermal- pressure rejuvenated CuxZr100-x metallic glasses, S Sayad and M Khanzadeh and G Alahyarizadeh and N Amigo, SCIENTIFIC REPORTS, 13, 16109 (2023). (DOI: 10.1038/s41598-023-43432-z) (abstract)
Effect of stainless-steel substrate grain boundaries on surface graphene morphology and nano-friction behavior, WM Guo and QS Bai and YH Dou and TT Wang and HF Wang, APPLIED SURFACE SCIENCE, 641, 158542 (2023). (DOI: 10.1016/j.apsusc.2023.158542) (abstract)
Water flow rate quantification through an experimental CNT membrane: A molecular dynamics simulation approach, M Rezaee and H Ghassemi and SJ Neek, MATERIALS TODAY COMMUNICATIONS, 37, 107188 (2023). (DOI: 10.1016/j.mtcomm.2023.107188) (abstract)
High catalytic activity of amorphous/crystalline heterostructures in Au nanoparticles: A theoretical investigation, CH Zhang and ZW Zhang and K Meng and Y Lu and J Rong and Y Wei and YN Zhang and XH Yu and HY Hou, MATERIALS TODAY COMMUNICATIONS, 37, 107190 (2023). (DOI: 10.1016/j.mtcomm.2023.107190) (abstract)
Molecular simulations reveal that heterogeneous ice nucleation occurs at higher temperatures in water under capillary tension, E Rosky and W Cantrell and TS Li and I Nakamura and RA Shaw, ATMOSPHERIC CHEMISTRY AND PHYSICS, 23, 10625-10642 (2023). (DOI: 10.5194/acp-23-10625-2023) (abstract)
Origin of Deformation Twinning in bcc Tungsten and Molybdenum, JW Xiao and SW Li and XX Ma and JJ Gao and C Deng and ZX Wu and YT Zhu, PHYSICAL REVIEW LETTERS, 131, 136101 (2023). (DOI: 10.1103/PhysRevLett.131.136101) (abstract)
Find the maximum thermal conductivity of graphene reinforced polymer composite: A molecular dynamics approach, SH Chen and N Xu and L Gorbatikh and D Seveno, POLYMER COMPOSITES (2023). (DOI: 10.1002/pc.27777) (abstract)
Ionomer film structure under a constant electric potential in proton exchange membrane fuel cells, YW Zhang and LH Fan and JQ Wang and Q Du and F Liu and SY Hua and K Jiao, INTERNATIONAL JOURNAL OF GREEN ENERGY (2023). (DOI: 10.1080/15435075.2023.2262011) (abstract)
Fracture toughness and destructive mechanism of ductile nanoporous metallic glass and its crystal-impregnated nanocomposite, YH Zhang and JF Xu and YQ Hu and L Su and SH Ding and WW Wu and R Xia, SCIENCE CHINA- TECHNOLOGICAL SCIENCES, 66, 3328-3342 (2023). (DOI: 10.1007/s11431-022-2313-4) (abstract)
Geometrically frustrated interactions drive structural complexity in amorphous calcium carbonate, TC Nicholas and AE Stones and A Patel and FM Michel and RJ Reeder and DGAL Aarts and VL Deringer and AL Goodwin, NATURE CHEMISTRY (2023). (DOI: 10.1038/s41557-023-01339-2) (abstract)
A computational investigation on the roles of binding affinity and pore size on CO2/N2 overall adsorption process performance of MOFs through modifying MIL-101 structure, M Sedighi and MR Talaie and H Sabzyan and SF Aghamiri, SUSTAINABLE MATERIALS AND TECHNOLOGIES, 38, e00701 (2023). (DOI: 10.1016/j.susmat.2023.e00701) (abstract)
Nanoscale insights on the freezing front propagation and ion behaviors during seawater freezing, CJ Zhao and YK Lin and XM Wu and X Zhang and FQ Chu, APPLIED SURFACE SCIENCE, 641, 158499 (2023). (DOI: 10.1016/j.apsusc.2023.158499) (abstract)
Developing an analytical bond-order potential for Hf/Nb/Ta/Zr/C system using machine learning global optimization, YH Wu and WS Yu and SP Shen, CERAMICS INTERNATIONAL, 49, 34255-34268 (2023). (DOI: 10.1016/j.ceramint.2023.08.139) (abstract)
Clustering-mediated enhancement of glass-forming ability and plasticity in oxygen-minor-alloyed Zr-Cu metallic glasses, JY Wang and XJ Liu and Y Wu and H Wang and D Ma and ZP Lu, ACTA MATERIALIA, 261, 119386 (2023). (DOI: 10.1016/j.actamat.2023.119386) (abstract)
Escherichia coli utilizes multiple peptidoglycan recycling permeases with distinct strategies of recycling, BW Simpson and MC Gilmore and AB Mclean and F Cava and MS Trent, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2308940120 (2023). (DOI: 10.1073/pnas.2308940120) (abstract)
Device-scale atomistic modelling of phase-change memory materials, YX Zhou and W Zhang and E Ma and VL Deringer, NATURE ELECTRONICS, 6, 746-+ (2023). (DOI: 10.1038/s41928-023-01030-x) (abstract)
The Application of MD Simulation to lead Identification, Vaccine Design, and Structural Studies in Combat against Leishmaniasis - A review, S Vijayakumar and LL Kumar and S Borkotoky and A Murali, MINI- REVIEWS IN MEDICINAL CHEMISTRY (2023). (DOI: 10.2174/1389557523666230901105231) (abstract)
Relevance of structural defects to the mechanism of mechanical deformation in metallic glasses, CKC Lieou and T Egami, SCIENTIFIC REPORTS, 13, 15979 (2023). (DOI: 10.1038/s41598-023-42685-y) (abstract)
Thermal and structural stability evolution of Ni@Pd and Co@Pd - Understanding from molecular dynamics simulations, H Haouas and K Sbiaai and A Hasnaoui, MATERIALS TODAY COMMUNICATIONS, 37, 107092 (2023). (DOI: 10.1016/j.mtcomm.2023.107092) (abstract)
Molecular dynamics simulations of wetting behaviors of droplets on surfaces with different rough structures, YL Chen and L Guo and WC Sun and NN Cai and YY Yan, INTERNATIONAL JOURNAL OF MULTIPHASE FLOW, 169, 104613 (2023). (DOI: 10.1016/j.ijmultiphaseflow.2023.104613) (abstract)
Mechanistic study of the influence of aluminum nanoparticles on the pressure sensitivity of 1,3,5trinitro1,3,5-triazinane (RDX) thermal decomposition, FQ Xiong and RX Xu and HQ Nie and QL Yan and YX Wu and J Liu and JY Chen and YL Sun, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 677, 132439 (2023). (DOI: 10.1016/j.colsurfa.2023.132439) (abstract)
Entropic Penalty Switches Li+ Solvation Site Formation and Transport Mechanisms in Mixed Polarity Copolymer Electrolytes, CT Deng and P Bennington and RJ Sánchez-Leija and SN Patel and PF Nealey and JJ de Pablo, MACROMOLECULES, 56, 8069-8079 (2023). (DOI: 10.1021/acs.macromol.3c00804) (abstract)
Advantages of Multidimensional Biasing in Accelerated Dynamics: Application to the Calculation of the Acid pK a for Acetic Acid, JS Guo and A Albesa and C Wexler, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8446-8455 (2023). (DOI: 10.1021/acs.jpcb.3c03795) (abstract)
Machine-Learning Accelerated First-Principles Accurate Modeling of the Solid-Liquid Phase Transition in MgO under Mantle Conditions, P Wisesa and CM Andolina and WA Saidi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 8741-8748 (2023). (DOI: 10.1021/acs.jpclett.3c02424) (abstract)
Simultaneously bead-milled and reduced submicron silicon and graphene oxide for lithium storage, CY Huang and YF Yao and KQ Gong and XY Xu and DS Chen and YL Tong and PT Lei and HY Zhao, JOURNAL OF POWER SOURCES, 585, 233657 (2023). (DOI: 10.1016/j.jpowsour.2023.233657) (abstract)
Non-equilibrium molecular dynamics studies of thermal diffusion of hydrogen isotopes in low concentration zirconium hydrides, X Zhou, JOURNAL OF NUCLEAR MATERIALS, 587, 154750 (2023). (DOI: 10.1016/j.jnucmat.2023.154750) (abstract)
Parametrization of embedded-atom method potential for liquid lithium and lead-lithium eutectic alloy, AS Al-Awad and L Batet and L Sedano, JOURNAL OF NUCLEAR MATERIALS, 587, 154735 (2023). (DOI: 10.1016/j.jnucmat.2023.154735) (abstract)
Strain-rate-dependent plasticity of Ta-Cu nanocomposites for therapeutic implants, A Kardani and A Montazeri and HM Urbassek, SCIENTIFIC REPORTS, 13, 15788 (2023). (DOI: 10.1038/s41598-023-43126-6) (abstract)
Molecular dynamics simulations of methane adsorption and displacement from graphenylene shale reservoir nanochannels, M Hajianzadeh and J Mahmoudi and S Sadeghzadeh, SCIENTIFIC REPORTS, 13, 15765 (2023). (DOI: 10.1038/s41598-023-41681-6) (abstract)
Formation of degraded LDPE surfaces using mechanical cleavage and shock compression analyzed by means of molecular dynamics simulations, T Panczyk and K Nieszporek, COMPUTATIONAL MATERIALS SCIENCE, 230, 112522 (2023). (DOI: 10.1016/j.commatsci.2023.112522) (abstract)
Interfacial heat and mass transfer at silica/binary molten salt interface from deep potential molecular dynamics, F Liang and J Ding and XL Wei and GC Pan and SL Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 217, 124705 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124705) (abstract)
Deep neural network-based reduced-order modeling of ion-surface interactions combined with molecular dynamics simulation, B Kim and J Bae and H Jeong and SH Hahn and S Yoo and SK Nam, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 384005 (2023). (DOI: 10.1088/1361-6463/acdd7f) (abstract)
Replica-Exchange Molecular Dynamics Simulation of the Natural Evolution of a Model Type I Kerogen, JM Leyssale and PL Valdenaire and K Potier and RJM Pellenq, ENERGY & FUELS, 37, 14811-14823 (2023). (DOI: 10.1021/acs.energyfuels.3c02055) (abstract)
Insights into Interfacial Thermal Resistance in Bi2Te3/Graphene Composites for Thermoelectric Applications, QX Pei and JY Guo and A Suwardi and G Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 19796-19804 (2023). (DOI: 10.1021/acs.jpcc.3c04716) (abstract)
Mass dipole contribution to the isotopic Soret effect in molecular mixtures, OR Gittus and F Bresme, JOURNAL OF CHEMICAL PHYSICS, 159, 114503 (2023). (DOI: 10.1063/5.0164253) (abstract)
Mesoscopic two-point collective dynamics of glass-forming liquids, ZQ Shen and JMY Carrillo and BG Sumpter and YY Wang, JOURNAL OF CHEMICAL PHYSICS, 159, 114501 (2023). (DOI: 10.1063/5.0161866) (abstract)
Critical behavior in a chiral molecular model, PM Piaggi and R Car and FH Stillinger and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 159, 114502 (2023). (DOI: 10.1063/5.0161732) (abstract)
A machine-learning interatomic potential to understand the anisotropic fracture behavior of BaZrO3 material, ZY Wang and YH Jing and C Zhang and Y Sun and WQ Li and JQ Yang and XJ Li, SOLID STATE IONICS, 401, 116358 (2023). (DOI: 10.1016/j.ssi.2023.116358) (abstract)
Coarse-grained molecular dynamics simulations of microstructure evolution and debonding in water-based cathode electrode drying, XX Yao and YH Xiao and Z Wang and Z Zhang and WY Cai and YB Zeng and L Chen, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 321, 118154 (2023). (DOI: 10.1016/j.jmatprotec.2023.118154) (abstract)
Correlating structure-mechanics relationship of multiblock copolymers: Insights from molecular dynamics simulation, WH Huang and QH Chen and PW Duan and LQ Zhang and JX Shen and J Liu, POLYMER, 285, 126357 (2023). (DOI: 10.1016/j.polymer.2023.126357) (abstract)
Methanol oxy-combustion and supercritical water oxidation: A ReaxFF molecular dynamics study, M Monge-Palacios and E Grajales-González and SM Sarathy, ENERGY, 283, 129104 (2023). (DOI: 10.1016/j.energy.2023.129104) (abstract)
Dioctyl sodium sulfosuccinate surfactant self-assembly dependency of solvent hydrophilicity: a modelling study, M Vuorte and A Lokka and A Scacchi and M Sammalkorpi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 27250-27263 (2023). (DOI: 10.1039/d3cp02173d) (abstract)
Understanding creep suppression mechanisms in polymer nanocomposites through machine learning, ET Yang and JF Pressly and B Natarajan and R Colby and KI Winey and RA Riggleman, SOFT MATTER, 19, 7580-7590 (2023). (DOI: 10.1039/d3sm00898c) (abstract)
Plastic deformation in nanoindentation of Alx(CuCrFeNi)1_x high entropy alloy, HG Nguyen and TH Fang, JOURNAL OF ALLOYS AND COMPOUNDS, 968, 172172 (2023). (DOI: 10.1016/j.jallcom.2023.172172) (abstract)
Finite-size effects in the static structure factor S(k) and S(0) for a two-dimensional Yukawa liquid, V Zhuravlyov and J Goree and P Elvati and A Violi, PHYSICAL REVIEW E, 108, 035211 (2023). (DOI: 10.1103/PhysRevE.108.035211) (abstract)
Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains, WJ Baldwin and X Liang and J Klarbring and M Dubajic and D Angelo and C Sutton and C Caddeo and SD Stranks and A Mattoni and A Walsh and G Csányi, SMALL (2023). (DOI: 10.1002/smll.202303565) (abstract)
Molecular Signatures of Asphaltene Precipitation in a Depressurization Process, F Perez and A Striolo and JX Wang and J Patterson and R Kini, ENERGY & FUELS, 37, 14688-14698 (2023). (DOI: 10.1021/acs.energyfuels.3c02063) (abstract)
Cluster Formation in Solutions of Polyelectrolyte Rings, R Stano and J Smrek and CN Likos, ACS NANO, 17, 21369-21382 (2023). (DOI: 10.1021/acsnano.3c06083) (abstract)
High tensile strength glass fiber with different ratios of Na2O and SiO2 prepared by chemical strengthening method, CX Sun and SY Yang and LL Zhang and Y Cao and Y Qu and YL Yue and JF Kang, JOURNAL OF NON- CRYSTALLINE SOLIDS, 621, 122621 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122621) (abstract)
Development of an interatomic potential for the W-Ta system, B Sharma and YS Teh and B Sadigh and S Hamel and V Bulatov and A Samanta, COMPUTATIONAL MATERIALS SCIENCE, 230, 112486 (2023). (DOI: 10.1016/j.commatsci.2023.112486) (abstract)
Investigating percolation and clustering effects on aquivion and nafion membranes at the molecular scale, T Flottat and B Latour and F Goujon and P Hauret and P Malfreyt, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 33283-33296 (2023). (DOI: 10.1016/j.ijhydene.2023.05.086) (abstract)
Crystal plasticity model of BCC metals from large-scale MD simulations, N Bertin and R Carson and VV Bulatov and J Lind and M Nelms, ACTA MATERIALIA, 260, 119336 (2023). (DOI: 10.1016/j.actamat.2023.119336) (abstract)
Asymmetric nanoporous membranes for ethanol/water pervaporation separation and their design, TY Wang and CL Zou and LC Lin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 27244-27249 (2023). (DOI: 10.1039/d3cp02271d) (abstract)
Orientational Order in Dense Colloidal Liquids and Glasses, YM Xia and XA Yang and JC Huang and R Liu and N Xu and MC Yang and K Chen, PHYSICAL REVIEW LETTERS, 131, 128201 (2023). (DOI: 10.1103/PhysRevLett.131.128201) (abstract)
Vacancy segregation and intrinsic coordination defects at (111) twist grain boundaries in diamond, C Baruffi and C Brandl, ACTA MATERIALIA, 260, 119253 (2023). (DOI: 10.1016/j.actamat.2023.119253) (abstract)
Atomic scale investigation of notch evolution on 4H-SiC under different cutting surfaces and environments, YQ Zhou and YH Huang and JM Li and WS Lv and FL Zhu, JOURNAL OF MANUFACTURING PROCESSES, 105, 99-111 (2023). (DOI: 10.1016/j.jmapro.2023.09.014) (abstract)
Greenly growing carbon nanotubes on graphene for high-performance lithium-sulfur batteries, YC Zhou and RX Chen and Z Gao and JJ He and XD Li, MATERIALS TODAY ENERGY, 37, 101389 (2023). (DOI: 10.1016/j.mtener.2023.101389) (abstract)
Atomistic insights into the synergistic effect of nanotwins and nano- precipitates on the mechanical behavior of superalloys, LY Jiao and LL Zhu and B Gan and XB Tian and SH Yi and DF Li and LG Sun, MECHANICS OF MATERIALS, 186, 104806 (2023). (DOI: 10.1016/j.mechmat.2023.104806) (abstract)
Controlling 1D Nanostructures and Handedness by Polar Residue Chirality of Amphiphilic Peptides, H Xu and K Qi and C Zong and J Deng and P Zhou and XZ Hu and XY Ma and D Wang and MH Wang and J Zhang and SM King and SE Rogers and JR Lu and J Yang and JQ Wang, SMALL (2023). (DOI: 10.1002/smll.202304424) (abstract)
Enhanced Hydrogen Embrittlement Resistance via Cr Segregation in Nanocrystalline Fe-Cr Alloys, LS Dong and FY Wang and HH Wu and MJ Gao and PH Bai and SZ Wang and GL Wu and JH Gao and XY Zhou and XP Mao, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 36, 1925-1935 (2023). (DOI: 10.1007/s40195-023-01603-x) (abstract)
Advancing Accurate and Efficient Surface Behavior Modeling of Al Clusters with Machine Learning Potential, CT Wu and T Liu and XY Ran and YF Su and Y Lu and N Li and L Chen and ZW Wu and F Wu and DY Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 19115-19126 (2023). (DOI: 10.1021/acs.jpcc.3c03229) (abstract)
Effects of fused silica surface roughness on the interfacial adsorption mechanism of contaminant, TT Wang and QS Bai and WM Guo and YH Dou and P Zhang, JOURNAL OF MATERIALS SCIENCE, 58, 14284-14298 (2023). (DOI: 10.1007/s10853-023-08909-2) (abstract)
Distinct anharmonic characteristics of phonon-driven lattice thermal conductivity and thermal expansion in bulk MoSe2 and WSe2, MK Gupta and S Kumar and R Mittal and SK Mishra and S Rols and O Delaire and A Thamizhavel and PU Sastry and SL Chaplot, JOURNAL OF MATERIALS CHEMISTRY A, 11, 21864-21873 (2023). (DOI: 10.1039/d3ta03830k) (abstract)
Assessment and Ranking of Difluoromethane (R32) and Pentafluoroethane (R125) Interatomic Potentials Using Several Thermophysical and Transport Properties Across Multiple State Points, B Agbodekhe and E Marin- Rimoldi and Y Zhang and AW Dowling and EJ Maginn, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 69, 427-444 (2023). (DOI: 10.1021/acs.jced.3c00379) (abstract)
Effect of precipitate shape and distribution on mechanical behavior of shape memory metallic glass composites by molecular dynamics method, Z Zhou and MX Zhu and YR He and JQ Wu and YJ Lin and PY Li and MJ Tan and YZ Yang and XL Fu, JOURNAL OF ALLOYS AND COMPOUNDS, 968, 172049 (2023). (DOI: 10.1016/j.jallcom.2023.172049) (abstract)
Rationalizing Na-ion solvation structure by weakening carbonate solvent coordination ability for high-voltage sodium metal batteries, Y Deng and S Feng and ZW Deng and Y Jia and XM Zhang and CHY Xu and SC Miao and M Yao and KP Wu and Y Zhang and WL Cai, JOURNAL OF ENERGY CHEMISTRY, 87, 105-113 (2023). (DOI: 10.1016/j.jechem.2023.08.007) (abstract)
Heterogeneous nucleation condensation of methane gas on the wall-A molecular dynamics study, Y Wang and ZX Wang and BB Wang and J Bian and YH Hua and WH Cai, ENERGY, 283, 129087 (2023). (DOI: 10.1016/j.energy.2023.129087) (abstract)
Carbon-based nanoadditives induced enhancement of phase change thermal properties of sugar alcohol and interfacial heat transport mechanisms, DL Feng and ZH Zhao and XX Zhang and YH Feng, COMPOSITES SCIENCE AND TECHNOLOGY, 243, 110258 (2023). (DOI: 10.1016/j.compscitech.2023.110258) (abstract)
Thermal behavior of cyclodextrin/adamantane host/guest inclusion complex in an aqueous media, S Rasouli and SM Hashemianzadeh, JOURNAL OF MOLECULAR LIQUIDS, 390, 123096 (2023). (DOI: 10.1016/j.molliq.2023.123096) (abstract)
Effect of salinity, mineralogy, and organic materials in hydrogen wetting and its implications for underground hydrogen storage (UHS), YQ Chen and V Niasar and L Ma and Q Xie, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 32839-32848 (2023). (DOI: 10.1016/j.ijhydene.2023.05.085) (abstract)
Exploring separation mechanism of graphene slit-pore for N2/CH4 in coalbed methane via DFT and MD simulations approaches, S Wei and SB Yang and X Zhang and SW Tang and D Shen and WH Xue and W Dong and YK Xia and SL Bai, DIAMOND AND RELATED MATERIALS, 139, 110404 (2023). (DOI: 10.1016/j.diamond.2023.110404) (abstract)
Simulating the isotropic Raman spectra of O-H stretching mode in liquid H2O based on a machine learning potential: the influence of vibrational couplings, HJ Shen and X Shen and ZH Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 28180-28188 (2023). (DOI: 10.1039/d3cp03035k) (abstract)
Dynamic heterogeneity of atomic transport in a body-centered cubic WTaVCr non-equiatomic high-entropy alloy, YL Li and WJ Qiang, JOURNAL OF NUCLEAR MATERIALS, 587, 154737 (2023). (DOI: 10.1016/j.jnucmat.2023.154737) (abstract)
Structural and dynamical properties of thermoplastic polyurethane/fullerene nanocomposites: a molecular dynamics simulations study, JX Shen and X Li and P Li and BQ Shentu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 27352-27363 (2023). (DOI: 10.1039/d3cp03809b) (abstract)
Tribochemical mechanisms of abrasives for SiC and sapphire substrates in nanoscale polishing, QF Luo and J Lu and F Jiang and JM Lin and ZG Tian, NANOSCALE, 15, 15675-15685 (2023). (DOI: 10.1039/d3nr02353b) (abstract)
Modeling water transport properties in carbon nanotubes: Interplay between force-field flexibility and geometrical parameters, LS Moreira and DD de Vargas and MH Köhler, PHYSICAL REVIEW E, 108, 034116 (2023). (DOI: 10.1103/PhysRevE.108.034116) (abstract)
Modeling water transport properties in carbon nanotubes: Interplay between force-field flexibility and geometrical parameters, LS Moreira and DD de Vargas and MH Koehler, PHYSICAL REVIEW E, 108 (2023). (abstract)
Hierarchical bubble size distributions in coarsening wet liquid foams, N Galvani and M Pasquet and A Mukherjee and A Requier and S Cohen-Addad and O Pitois and R Höhler and E Rio and A Salonen and DJ Durian and D Langevin, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2306551120 (2023). (DOI: 10.1073/pnas.2306551120) (abstract)
Effect of free surfaces on localized plastic deformation in single- crystal nickel containing helium bubbles and radiation-induced self- interstitial atom clusters, TY Liu and MJ Demkowicz, JOURNAL OF NUCLEAR MATERIALS, 587, 154741 (2023). (DOI: 10.1016/j.jnucmat.2023.154741) (abstract)
Interplay of Mechanochemistry and Material Processes in the Graphite to Diamond Phase Transformation, BW Hamilton and TC Germann, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 8584-8589 (2023). (DOI: 10.1021/acs.jpclett.3c01991) (abstract)
Modulating Friction by the Phase of the Vertical Vibrational Excitation at Washboard Frequency, ZY Wei and D Han and Q Wang and CD Sun and Y Tao and L Xiang and YJ Kan and Y Zhang and X Lu and YF Chen, ACS APPLIED MATERIALS & INTERFACES, 15, 45516-45525 (2023). (DOI: 10.1021/acsami.3c11347) (abstract)
Nonmonotonic Effects of Atomic Vacancy Defects on Friction, LA Zhang and WB Chen and XF Tan and JG Jiao and D Guo and JB Luo, ACS APPLIED MATERIALS & INTERFACES, 15, 45455-45464 (2023). (DOI: 10.1021/acsami.3c09257) (abstract)
Lattice distortion and re-distortion affecting irradiation tolerance in high entropy alloys, PW Wang and MF Li and B Malomo and L Yang, NANOSCALE, 15, 16447-16457 (2023). (DOI: 10.1039/d3nr03465h) (abstract)
Enhancing the interfacial thermal conductance of Si/PVDF by strengthening atomic couplings, ZC Zong and SC Deng and YJ Qin and X Wan and JH Zhan and DK Ma and N Yang, NANOSCALE, 15, 16472-16479 (2023). (DOI: 10.1039/d3nr03706a) (abstract)
Exploring model complexity in machine learned potentials for simulated properties, A Rohskopf and J Goff and D Sema and K Gordiz and NC Nguyen and A Henry and AP Thompson and MA Wood, JOURNAL OF MATERIALS RESEARCH, s43578-023-01152-0 (2023). (DOI: 10.1557/s43578-023-01152-0) (abstract)
Machine-learning surrogate model for accelerating the search of stable ternary alloys, M Minotakis and H Rossignol and M Cobelli and S Sanvito, PHYSICAL REVIEW MATERIALS, 7, 093802 (2023). (DOI: 10.1103/PhysRevMaterials.7.093802) (abstract)
A coarse-grained study on mechanical behaviors of diamond-like carbon based on machine learning, ZP Xiong and YF Yu and H Chen and LC Bai, NANOTECHNOLOGY, 34, 385702 (2023). (DOI: 10.1088/1361-6528/acde5a) (abstract)
Enhanced spall strength of single crystal aluminum by temperature rise mitigation and structural phase transition under shock pulse, YL Zhu and JN Hu and QQ Wei and J Zhang and Y Sun and GQ Luo and Q Shen, MECHANICS OF MATERIALS, 186, 104809 (2023). (DOI: 10.1016/j.mechmat.2023.104809) (abstract)
The influence of cone structure and wettability on vaporization nucleation, XJ Li and PJ Ming and GP Yu and YL Chen and ZC Tan and Y Ma, JOURNAL OF MOLECULAR LIQUIDS, 390, 123080 (2023). (DOI: 10.1016/j.molliq.2023.123080) (abstract)
Twist-Dependent Anisotropic Thermal Conductivity in Homogeneous MoS2 Stacks, WW Jiang and T Liang and JB Xu and WE Ouyang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 217, 124662 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124662) (abstract)
Exploring the impact of cooling rates and pressure on fragility and structural transformations in iron monatomic metallic glasses: Insights from molecular dynamics simulations, S Assouli and H Jabraoui and T El Hafi and O Bajjou and A Kotri and M Mazroui and Y Lachtioui, JOURNAL OF NON-CRYSTALLINE SOLIDS, 621, 122623 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122623) (abstract)
Aggregation behavior and structural properties of Ti3Al nanoparticles, TH Gao and LL Liu and LX Li and Z Zhang and Z Tian and YC Liang and YK Peng, MRS COMMUNICATIONS (2023). (DOI: 10.1557/s43579-023-00472-w) (abstract)
Unraveling bilayer interfacial features and their effects in polar polymer nanocomposites, XH Li and S He and YD Jiang and J Wang and Y Yu and XF Liu and F Zhu and YM Xie and YY Li and C Ma and ZH Shen and BW Li and Y Shen and X Zhang and SJ Zhang and CW Nan, NATURE COMMUNICATIONS, 14, 5707 (2023). (DOI: 10.1038/s41467-023-41479-0) (abstract)
Fracture behavior and energy efficiency of silica under a tensile load using molecular dynamics, C Zhang and YT Pan and YK Bi and XJ Cao, ENGINEERING FRACTURE MECHANICS, 292, 109627 (2023). (DOI: 10.1016/j.engfracmech.2023.109627) (abstract)
Atomistic simulation on the nano-scale oxidation of Fe-Cr alloy surfaces and the diffusion behavior of oxygen, XY Yang and S Xu and LS Liu and ZH Chen and JL Liu, CHEMICAL PHYSICS LETTERS, 831, 140833 (2023). (DOI: 10.1016/j.cplett.2023.140833) (abstract)
Interaction of (a) prismatic screw dislocations with the a-6 interface side face in a-6 Ti alloys, A Rida and SI Rao and JA El-Awady, ACTA MATERIALIA, 260, 119337 (2023). (DOI: 10.1016/j.actamat.2023.119337) (abstract)
Effects of carbon nanotube on the nucleation and growth of CO2 hydrate: Insights from the molecular dynamics simulations, N Liu and JL Huang and HQ Zhu and L Yang, JOURNAL OF MOLECULAR LIQUIDS, 390, 123021 (2023). (DOI: 10.1016/j.molliq.2023.123021) (abstract)
Bending behavior of the cysteinyl bolaamphiphile nanobelt assembly induced by the anisotropic disulfide bond formation, C Lee and Y Kim and M Kim and H Yoo and E Sim and SY Lee, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 127, 438-445 (2023). (DOI: 10.1016/j.jiec.2023.07.027) (abstract)
Oscillating electric field assisted nano-incised graphene kirigami for ultrahigh-performance water desalination membrane, Y Gao and ZX Yu and WQ Chen and GZ Li and SN Li and YM Liu, DESALINATION, 567, 116983 (2023). (DOI: 10.1016/j.desal.2023.116983) (abstract)
Thermal mass transport mechanism of an adatom on a crystalline surface, A Roux and N Combe, PHYSICAL REVIEW B, 108, 115410 (2023). (DOI: 10.1103/PhysRevB.108.115410) (abstract)
Molecular dynamics simulation of cathode crater formation in the cathode spot of vacuum arcs, HN Yang and SH Shen and RY Xu and MY Zhou and J Yan and ZD Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 375203 (2023). (DOI: 10.1088/1361-6463/acdadf) (abstract)
Revisiting the stable structures of gold clusters: Au n (n=16-25) by artificial neural network potential, YB Guo and X Wu and J Fu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 375302 (2023). (DOI: 10.1088/1361-6463/acd792) (abstract)
Effect of shock-induced plastic deformation on mesoscale criticality of 1,3,5-trinitro-1,3,5-triazinane (RDX), BH Lee and JP Larentzos and JK Brennan and A Strachan, JOURNAL OF APPLIED PHYSICS, 134, 105901 (2023). (DOI: 10.1063/5.0163358) (abstract)
Evolution of the microstructure of amorphous polyethylene under friction-induced plastic flows: A reactive molecular investigation, T Zheng and JX Gu and Y Zhang and HC Zhang, JOURNAL OF CHEMICAL PHYSICS, 159, 104309 (2023). (DOI: 10.1063/5.0167051) (abstract)
Elucidating the water-anatase TiO2(101) interface structure using infrared signatures and molecular dynamics, CR O'Connor and MFC Andrade and A Selloni and GA Kimmel, JOURNAL OF CHEMICAL PHYSICS, 159, 104707 (2023). (DOI: 10.1063/5.0161895) (abstract)
Harvesting Energy from Changes in Relative Humidity Using Nanoscale Water Capillary Bridges, BZ Tang and SV Buldyrev and LM Xu and N Giovambattista, LANGMUIR, 39, 13449-13458 (2023). (DOI: 10.1021/acs.langmuir.3c01051) (abstract)
Detailed studies of the processes in low energy H irradiation of Li and Li-compound surfaces, PS Krstic and ET Ostrowski and S Dwivedi and S Abe and A Maan and ACT van Duin and BE Koel, JOURNAL OF APPLIED PHYSICS, 134, 100902 (2023). (DOI: 10.1063/5.0149502) (abstract)
Chemical inhomogeneity-induced profuse nanotwinning and phase transformation in AuCu nanowires, CP Yang and BZ Zhang and LB Fu and ZX Wang and J Teng and RW Shao and ZQ Wu and XX Chang and J Ding and LH Wang and XD Han, NATURE COMMUNICATIONS, 14, 5705 (2023). (DOI: 10.1038/s41467-023-41485-2) (abstract)
Shared metadata for data-centric materials science, LM Ghiringhelli and C Baldauf and T Bereau and S Brockhauser and C Carbogno and J Chamanara and S Cozzini and S Curtarolo and C Draxl and S Dwaraknath and A Fekete and J Kermode and CT Koch and M Kühbach and AN Ladines and P Lambrix and MO Himmer and SV Levchenko and M Oliveira and A Michalchuk and RE Miller and B Onat and P Pavone and G Pizzi and B Regler and GM Rignanese and J Schaarschmidt and M Scheidgen and A Schneidewind and T Sheveleva and CX Su and D Usvyat and O Valsson and C Wöll and M Scheffler, SCIENTIFIC DATA, 10, 626 (2023). (DOI: 10.1038/s41597-023-02501-8) (abstract)
Computational mesoscale framework for biological clustering and fractal aggregation, E Zohravi and N Moreno and M Ellero, SOFT MATTER, 19, 7399-7411 (2023). (DOI: 10.1039/d3sm01090b) (abstract)
A comparative study of the correlation between the structure and the dynamics for systems interacting via attractive and repulsive potentials, M Sharma and MK Nandi and SM Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 159, 104502 (2023). (DOI: 10.1063/5.0165417) (abstract)
Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid-liquid coexistence, GB Correa and Y Zhang and CRA Abreu and FW Tavares and EJ Maginn, JOURNAL OF CHEMICAL PHYSICS, 159, 104105 (2023). (DOI: 10.1063/5.0163564) (abstract)
Atomistic simulations of calcium aluminosilicate interfaced with liquid water, F Vukovic and NA Garcia and S Perera and M Turchi and MP Andersson and M Solvang and P Raiteri and TR Walsh, JOURNAL OF CHEMICAL PHYSICS, 159, 104704 (2023). (DOI: 10.1063/5.0164817) (abstract)
Multi-scale analysis of thermal conductivity of graphene foam/PDMS composites, S Khosravani and MH Sadr and E Carrera and A Pagani and R Masia, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2023). (DOI: 10.1080/15376494.2023.2257976) (abstract)
Velocity effect in swift heavy ion irradiation: how the low- and high- energy track formation thresholds meet, RA Rymzhanov and N Medvedev and AE Volkov, JOURNAL OF MATERIALS SCIENCE, 58, 14072-14079 (2023). (DOI: 10.1007/s10853-023-08898-2) (abstract)
Coarse-Grained Molecular Dynamics Simulations of Dynamic Bond Elastomers Using Interbead Potentials for Entropy- and Enthalpy-Driven Mechanisms in Their Dynamics and Mechanical Properties, Y Yasuda and S Nakagawa and H Houjou and N Yoshie and H Morita, MACROMOLECULES, 56, 7432-7444 (2023). (DOI: 10.1021/acs.macromol.3c00221) (abstract)
Influence of Temperature-Guided SAM Growth on Wetting and Its Mass Transfer Models, P Chowdhury and A Jha and D Bhandary, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8208-8215 (2023). (DOI: 10.1021/acs.jpcb.3c04173) (abstract)
Unraveling Tribochemistry and Self-Lubrication Mechanism of Polytetrafluoroethylene by Reactive Coarse-Grained Molecular Dynamics Simulations, Q Xu and X Tang and J Zhang and YZ Hu and TB Ma, ACS APPLIED MATERIALS & INTERFACES, 15, 45506-45515 (2023). (DOI: 10.1021/acsami.3c10784) (abstract)
Thermal conductivity of Fe-bearing bridgmanite and post-perovskite: Implications for the heat flux from the core, D Wang and ZQ Wu and X Deng, EARTH AND PLANETARY SCIENCE LETTERS, 621, 118368 (2023). (DOI: 10.1016/j.epsl.2023.118368) (abstract)
Dynamic deformation behaviors and mechanisms of CoCrFeNi high-entropy alloys, TQ Cao and Q Zhang and L Wang and L Wang and Y Xiao and JH Yao and HY Liu and Y Ren and J Liang and YF Xue and XY Li, ACTA MATERIALIA, 260, 119343 (2023). (DOI: 10.1016/j.actamat.2023.119343) (abstract)
Surface reaction, water diffusion and mechanical properties of hydrated nanoporous calcium aluminosilicate gel structures, TS Mahadevan and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 621, 122604 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122604) (abstract)
Does freezing induce self-assembly of polymers? A molecular dynamics study, M Bhendale and A Indra and JK Singh, SOFT MATTER, 19, 7570-7579 (2023). (DOI: 10.1039/d3sm00892d) (abstract)
DFT and ab initio molecular dynamics simulation study of the infrared spectrum of the protic ionic liquid 2-hydroxyethylammonium formate, VH Paschoal and MCC Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 26475-26485 (2023). (DOI: 10.1039/d3cp02914j) (abstract)
Molecular dynamics simulations of ultrasonic vibration-assisted grinding of polycrystalline iron: Nanoscale plastic deformation mechanism and microstructural evolution, WW Huang and JY Tang and WH Zhou and J Wen and M Yi, APPLIED SURFACE SCIENCE, 640, 158440 (2023). (DOI: 10.1016/j.apsusc.2023.158440) (abstract)
Amorphous alumina oxide coating to improve dimensional stability and efficiency of silicon energy storage anodes: Molecular dynamics simulation, M Barzegar and M Aghaie-Khafri, SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS, 60, 103427 (2023). (DOI: 10.1016/j.seta.2023.103427) (abstract)
Simulations of self- and Xe diffusivity in uranium mononitride including chemistry and irradiation effects, MWD Cooper and J Rizk and C Matthews and V Kocevski and GT Craven and T Gibson and DA Andersson, JOURNAL OF NUCLEAR MATERIALS, 587, 154685 (2023). (DOI: 10.1016/j.jnucmat.2023.154685) (abstract)
Structure search method for atomic clusters based on the dividing rectangles algorithm, K Kanayama and A Seko and K Toyoura, PHYSICAL REVIEW E, 108, 035303 (2023). (DOI: 10.1103/PhysRevE.108.035303) (abstract)
Formation of multilayer structure in metallic glass nanospheres, YY Zhu and H Wang and LK Wu and M Li, MRS BULLETIN (2023). (DOI: 10.1557/s43577-023-00566-9) (abstract)
Identifying a machine-learning structural descriptor linked to the creep behavior of Kob-Andersen glasses, MY Wu and LR Pestana, FRONTIERS IN MATERIALS, 10, 1272355 (2023). (DOI: 10.3389/fmats.2023.1272355) (abstract)
Influence of Core Type and Shell Thickness on Avian-Inspired Structural Colors Produced from Melanin Nanoparticle Assemblies, S Singla and ZP Yang and A Patil and H Guo and B Vanthournout and KZ Htut and MD Shawkey and M Tsige and A Dhinojwala, ACS APPLIED MATERIALS & INTERFACES, 15, 45229-45238 (2023). (DOI: 10.1021/acsami.3c08152) (abstract)
Chemical Modifications on Cellulose Nanocrystals for Composites: Surface Chemistry to Tailored Compatibility and Mechanical Enhancement, N Wang and ZK Li and G Zhu and ZC Yu and RY Qin and J Zhou and N Lin, MACROMOLECULES, 56, 7505-7519 (2023). (DOI: 10.1021/acs.macromol.3c00933) (abstract)
Interface Parallel Ionic Conformation Enhances the Nanoflow of Ionic Liquids Confined in the Silica Nanochannel, JY Qin and YL Wang and F Huo and HY He, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 15648-15655 (2023). (DOI: 10.1021/acs.iecr.3c02117) (abstract)
Hybrid ceramic nanofiltration membranes prepared by impregnation and solid-state grafting of organo-phosphonic acids, N Kyriakou and E Boorsma and GJ Aardema and GR van Eck and M Drobek and S de Beer and A Nijmeijer and L Winnubst and MA Pizzoccaro-Zilamy, JOURNAL OF MEMBRANE SCIENCE, 687, 122041 (2023). (DOI: 10.1016/j.memsci.2023.122041) (abstract)
Synergistic theoretical and experimental study on the ion dynamics of bis(trifluoromethanesulfonyl)imide-based alkali metal salts for solid polymer electrolytes, BA Fortuin and J Otegi and JML del Amo and SR Peña and L Meabe and H Manzano and M Martíinez-Ibañez and J Carrasco, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 25038-25054 (2023). (DOI: 10.1039/d3cp02989a) (abstract)
Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys, J Yang and KBS Kumar and M Todorova and J Neugebauer, PHYSICAL REVIEW MATERIALS, 7, 095802 (2023). (DOI: 10.1103/PhysRevMaterials.7.095802) (abstract)
A Set of Moment Tensor Potentials for Zirconium with Increasing Complexity, Y Luo and JA Meziere and GD Samolyuk and GLW Hart and MR Daymond and LK Béland, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023). (DOI: 10.1021/acs.jctc.3c00488) (abstract)
Molecular dynamics simulation of water droplets interacting on a conical surface, Y Hong and D Liu and W Chen, MRS COMMUNICATIONS (2023). (DOI: 10.1557/s43579-023-00466-8) (abstract)
Anisotropic Interlayer Force Field for Two-Dimensional Hydrogenated Carbon Materials and Their Heterostructures, QH Liang and WW Jiang and YL Liu and WE Ouyang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 18641-18651 (2023). (DOI: 10.1021/acs.jpcc.3c03275) (abstract)
Evolution of residual stress and interface coherency and their impact on deformation mechanisms in Al/Ti multilayers, WB Wang and S Izadi and H Mraied and C Deng and WJ Cai, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08908-3) (abstract)
Force Field Parameters for Ammonium Perchlorate Validated Using Surface Energies and Applied to Interactions with Polymer Binder, IC Yeh and GM Tow, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 18598-18608 (2023). (DOI: 10.1021/acs.jpcc.3c02811) (abstract)
Rogue nanowaves: A route to film rupture, JE Sprittles and JB Liu and DA Lockerby and T Grafke, PHYSICAL REVIEW FLUIDS, 8, L092001 (2023). (DOI: 10.1103/PhysRevFluids.8.L092001) (abstract)
Controlled mechanical failure in glasses via designed spatial inhomogeneity, V Vaibhav and J Horbach and P Chaudhuri, PHYSICAL REVIEW MATERIALS, 7, 095601 (2023). (DOI: 10.1103/PhysRevMaterials.7.095601) (abstract)
Structural evolution of vacancy clusters in a-iron: A kinetic activation-relaxation technique study, MM Rahman and F El-Mellouhi and N Mousseau, PHYSICAL REVIEW MATERIALS, 7, 093602 (2023). (DOI: 10.1103/PhysRevMaterials.7.093602) (abstract)
Structural evolution of vacancy clusters in α-iron: A kinetic activation-relaxation technique study, MM Rahman and F El-Mellouhi and N Mousseau, PHYSICAL REVIEW MATERIALS, 7 (2023). (abstract)
Modelling of thermal behaviour in niobium during electron beam welding, V Jain and K Das and A Chaudhuri and M Manna and S Pal and M Ghosh, MATERIALS TODAY COMMUNICATIONS, 37, 107020 (2023). (DOI: 10.1016/j.mtcomm.2023.107020) (abstract)
MD simulation of primary radiation damage in fcc multi-principal element alloys: Effect of compositional undulation, YP Deng and HJ Li and HX Zong and XD Ding and J Sun, JOURNAL OF NUCLEAR MATERIALS, 587, 154724 (2023). (DOI: 10.1016/j.jnucmat.2023.154724) (abstract)
The role of surface wettability on the growth of vapour bubbles, P Sullivan and D Dockar and R Enright and MK Borg and R Pillai, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 217, 124657 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124657) (abstract)
Effect of an oxide layer on high velocity impact of tantalum particles characterized using molecular dynamics, SG Bierschenk and MF Becker and D Kovar, APPLIED SURFACE SCIENCE, 640, 158394 (2023). (DOI: 10.1016/j.apsusc.2023.158394) (abstract)
Modeling the relationship between mechanical yield stress and material geometry using convolutional neural networks, F Najafi and HA Sveinsson and C Dreierstad and HEB Glad and A Malthe-Sorenssen, APPLIED PHYSICS LETTERS, 123, 111601 (2023). (DOI: 10.1063/5.0160338) (abstract)
Atomistic simulation of carbide formation in ferrite, RJ Slooter and MHF Sluiter and WGT Kranendonk and C Bos, COMPUTATIONAL MATERIALS SCIENCE, 230, 112455 (2023). (DOI: 10.1016/j.commatsci.2023.112455) (abstract)
The validity of the continuum modeling limit in a single pore flows to the molecular scale, J Al Hossain and B Kim, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 24919-24929 (2023). (DOI: 10.1039/d3cp02488a) (abstract)
Heat flux concentrators based on nanoscale phononic metastructures, J Zhang and HC Zhang and WF Li and G Zhang, NANOSCALE ADVANCES, 5, 5641-5648 (2023). (DOI: 10.1039/d3na00494e) (abstract)
Creep-fatigue behavior of nickel-based single crystal superalloy with different orientations: Experimental characterization and multi-scale simulation, Q Yin and JD Wang and ZX Wen and QY Shi and YD Lian and ZF Yue, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 886, 145667 (2023). (DOI: 10.1016/j.msea.2023.145667) (abstract)
Probing the Effect of Cuttings Particle Size on the Friction and Wear Mechanism at the Casing Friction Interface: A Molecular Dynamics Study, XH Zhu and XW Wang and YH Liu and YY Luo and H Zhang, LANGMUIR, 39, 13386-13398 (2023). (DOI: 10.1021/acs.langmuir.3c02088) (abstract)
Organic cross-linking decreases the thermal conductivity of calcium silicate hydrates, A Moshiri and A Morshedifard and D Stefaniuk and S El Awad and T Phatak and KJ Krzywinski and DF Rodrigues and MJA Qomi and KJ Krakowiak, CEMENT AND CONCRETE RESEARCH, 174, 107324 (2023). (DOI: 10.1016/j.cemconres.2023.107324) (abstract)
Molecular dynamics simulation study of thermomechanical properties and hydrogen bonding structures of two-component polyurethanes, IC Yeh and AJ Hsieh, JOURNAL OF POLYMER SCIENCE, 61, 3095-3104 (2023). (DOI: 10.1002/pol.20230347) (abstract)
Effects of Thermal Cycling and Porosity on Phase Transformation of Porous Nanocrystalline NiTi Shape Memory Alloy: An Atomistic Simulation, BF Liu and YY Wang and WP Wu, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202301019) (abstract)
A Nanoconfined Water-Ion Coordination Network for Flexible Energy- Dissipation Devices, Y Gao and MZ Li and C Zhan and HZ Zhang and MT Yin and WY Lu and BX Xu, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202303759) (abstract)
Scratch-resistant behavior of NbC/Nb nanolaminates: insights from molecular dynamics atomistic simulations, MM Uddin and I Salehinia, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08867-9) (abstract)
Theoretical and Experimental Study on the Formation Mechanisms of TiAl: Using the Method of Molecular Dynamics Simulation and SPS Method, F Malekpour and S Aghili and M Panjepour and M Meratian and J Alizadeh, JOM, 75, 4894-4909 (2023). (DOI: 10.1007/s11837-023-06095-9) (abstract)
Atomistic study of liquid fragility and spatial heterogeneity of glassy solids in model binary alloys, M Wakeda and T Ichitsubo, NPG ASIA MATERIALS, 15, 46 (2023). (DOI: 10.1038/s41427-023-00493-w) (abstract)
Heat transfer mechanism in graphene reinforced PEEK nanocomposites, DY Li and T Li and ZB Mao and YH Zhang and B Wang, RSC ADVANCES, 13, 27599-27607 (2023). (DOI: 10.1039/d3ra05202h) (abstract)
Atomic-Level and Surface Structure of Calcium Silicate Hydrate Nanofoils, Z Casar and AK Mohamed and P Bowen and K Scrivener, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 18652-18661 (2023). (DOI: 10.1021/acs.jpcc.3c03350) (abstract)
Molecular dynamics simulation of hollow and porous amorphous silicon nanowires coated with amorphous aluminum oxide, M Barzegar and M Aghaie-Khafri, ELECTROCHIMICA ACTA, 468, 143155 (2023). (DOI: 10.1016/j.electacta.2023.143155) (abstract)
Exploring the elastic properties and fracture patterns of Me-graphene monolayers and nanotubes through reactive molecular dynamics simulations, ML Jr Pereira and JM De Sousa and WHS Brandao and DS Galvao and AF Fonseca and LAR Junior, CHEMICAL PHYSICS LETTERS, 830, 140812 (2023). (DOI: 10.1016/j.cplett.2023.140812) (abstract)
Dimension-dependent mechanical features of Au-nanocrystalline nanofilms, LJ Ma and LA Du and S Wang and Q Wang and SF Xue and HX Zhu and Q Liu, NANO RESEARCH, 16, 13400-13408 (2023). (DOI: 10.1007/s12274-023-6091-2) (abstract)
Nanoscale ductile fracture and associated atomistic mechanisms in a body-centered cubic refractory metal, Y Lu and YC Chen and YP Zeng and Y Zhang and DL Kong and XQ Li and T Zhu and XY Li and SC Mao and Z Zhang and LH Wang and XD Han, NATURE COMMUNICATIONS, 14, 5540 (2023). (DOI: 10.1038/s41467-023-41090-3) (abstract)
Carbon-doped metal oxide interfacial nanofilms for ultrafast and precise separation of molecules, B Sengupta and QB Dong and R Khadka and DK Behera and RZ Yang and J Liu and J Jiang and P Keblinski and G Belfort and M Yu, SCIENCE, 381, 1098-1104 (2023). (DOI: 10.1126/science.adh2404) (abstract)
Deposition freezing, pore condensation freezing and adsorption: three processes, one description?, M Lbadaoui-Darvas and A Laaksonen and A Nenes, ATMOSPHERIC CHEMISTRY AND PHYSICS, 23, 10057-10074 (2023). (DOI: 10.5194/acp-23-10057-2023) (abstract)
Beyond the Conventional Paradigm of Radial (Normal) Stretching of Tethered Chains. Do Theories of Micellization in Solutions of Block Copolymers Need to Be Revised?, VS Kravchenko and IV Portnov and II Potemkin, MACROMOLECULES, 56, 7626-7635 (2023). (DOI: 10.1021/acs.macromol.3c01019) (abstract)
Accurate Calculation of Solvation Properties of Lithium Ions in Nonaqueous Solutions, DL Vigil and MJ Stevens and AL Frischknecht, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8002-8008 (2023). (DOI: 10.1021/acs.jpcb.3c05591) (abstract)
Mechanical Slowing Down of Network-Forming Phase Separation of Polymer Solutions, JX Yuan and M Tateno and H Tanaka, ACS NANO, 17, 18025-18036 (2023). (DOI: 10.1021/acsnano.3c04657) (abstract)
Interface interaction between SiO2 and magnetite under high temperature: particle migration and inhibition mechanism, YZ Wang and JL Zhang and Q Cheng and HQ Jiang and ZJ Liu and YB Tan, JOURNAL OF IRON AND STEEL RESEARCH INTERNATIONAL (2023). (DOI: 10.1007/s42243-023-01078-1) (abstract)
Molecular insights into fluid-solid interfacial tensions in water plus gas plus solid systems at various temperatures and pressures, YF Yang and JY Wan and XY Shang and SY Sun, JOURNAL OF CHEMICAL PHYSICS, 159, 094701 (2023). (DOI: 10.1063/5.0157957) (abstract)
ChecMatE: A workflow package to automatically generate machine learning potentials and phase diagrams for semiconductor alloys, YX Guo and YB Zhuang and JL Shi and J Cheng, JOURNAL OF CHEMICAL PHYSICS, 159, 094801 (2023). (DOI: 10.1063/5.0166858) (abstract)
Neural network predicts ion concentration profiles under nanoconfinement, ZL Cao and YY Wang and C Lorsung and AB Farimani, JOURNAL OF CHEMICAL PHYSICS, 159, 094702 (2023). (DOI: 10.1063/5.0147119) (abstract)
Graphite rapidly forms via annihilation of screw dislocations, JW Martin and JL Fogg and GR Francas and KJ Putman and EP Turner and I Suarez-Martinez and NA Marks, CARBON, 215, 118386 (2023). (DOI: 10.1016/j.carbon.2023.118386) (abstract)
Interfacial engineering for enhanced mechanical performance: High- entropy alloy/graphene nanocomposites, YR Shi and WT Ye and DP Hua and Q Zhou and ZB Huang and YX Liu and S Li and T Guo and YN Chen and SJ Eder and HF Wang, MATERIALS TODAY PHYSICS, 38, 101220 (2023). (DOI: 10.1016/j.mtphys.2023.101220) (abstract)
Entropic stress of grafted polymer chains in shear flow, J Mees and TC O'Connor and L Pastewka, JOURNAL OF CHEMICAL PHYSICS, 159, 094902 (2023). (DOI: 10.1063/5.0158245) (abstract)
Thermocapillary convection in a laser-heated Ni melt pool: A molecular dynamics study, O Politano and F Baras, JOURNAL OF APPLIED PHYSICS, 134, 095301 (2023). (DOI: 10.1063/5.0167061) (abstract)
Modified embedded atom method interatomic potentials for the Fe-Al, Fe- Cu, Fe-Nb, Fe-W, and Co-Nb binary alloys, M Muralles and JT Oh and Z Chen, COMPUTATIONAL MATERIALS SCIENCE, 230, 112488 (2023). (DOI: 10.1016/j.commatsci.2023.112488) (abstract)
Unraveling the pressure-viscosity behavior and shear thinning in glycerol using atomic scale molecular dynamics simulations, VF Naeini and M Björling and JA Larsson and R Larsson, JOURNAL OF MOLECULAR LIQUIDS, 390, 122990 (2023). (DOI: 10.1016/j.molliq.2023.122990) (abstract)
Fast and accurate calculation on CO2/CH4 competitive adsorption in shale nanopores: From molecular kinetic theory to machine learning model, MC Huang and H Yu and HY Xu and HL Zhang and XY Hong and HA Wu, CHEMICAL ENGINEERING JOURNAL, 474, 145562 (2023). (DOI: 10.1016/j.cej.2023.145562) (abstract)
Controlling factor for fracture resistance and ionic conduction in glassy lithium borophosphate electrolytes, T Du and ZM Chen and H Liu and Q Zhang and M Bauchy and YZ Yue and MM Smedskjaer, MATERIALS TODAY ENERGY, 37, 101390 (2023). (DOI: 10.1016/j.mtener.2023.101390) (abstract)
Deciphering the Atomistic Mechanism of Si(111)-7 x 7 Surface Reconstruction Using a Machine-Learning Force Field, YD Shen and SI Morozov and K Luo and Q An and WA III Goddard, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 20511-20520 (2023). (DOI: 10.1021/jacs.3c06540) (abstract)
Microscopic insight into the shaping of MOFs and its impact on CO2 capture performance, S Naskar and D Fan and A Ghoufi and G Maurin, CHEMICAL SCIENCE, 14, 10435-10445 (2023). (DOI: 10.1039/d3sc04218a) (abstract)
The short-range ordering and atomic segregation in various phases of high-entropy alloy during the solidification process, B Zhu and D Zhao and YH Niu and ZQ Zhang and HW Zhao, MATERIALS & DESIGN, 234, 112290 (2023). (DOI: 10.1016/j.matdes.2023.112290) (abstract)
Structural transformations in Cu, Ag, and Au metal nanoclusters, M Settem and C Roncaglia and R Ferrando and A Giacomello, JOURNAL OF CHEMICAL PHYSICS, 159, 094303 (2023). (DOI: 10.1063/5.0159257) (abstract)
Viscosity of Flexible and Semiflexible Ring Melts: Molecular Origins and Flow-Induced Segregation, R Datta and F Berressem and F Schmid and A Nikoubashman and P Virnau, MACROMOLECULES, 56, 7247-7255 (2023). (DOI: 10.1021/acs.macromol.3c01046) (abstract)
Dynamical coarse-grained models of molecular liquids and their ideal and non-ideal mixtures, M Tripathy and V Klippenstein and NFA Van der Vegt, JOURNAL OF CHEMICAL PHYSICS, 159, 094904 (2023). (DOI: 10.1063/5.0163097) (abstract)
Designing phosphazene-derivative electrolyte matrices to enable high- voltage lithium metal batteries for extreme working conditions, YF Meng and D Zhou and RL Liu and Y Tian and YF Gao and Y Wang and B Sun and FY Kang and M Armand and BH Li and GX Wang and D Aurbach, NATURE ENERGY, 8, 1023-1033 (2023). (DOI: 10.1038/s41560-023-01339-z) (abstract)
Visualizing interfacial collective reaction behaviour of Li-S batteries, SY Zhou and J Shi and SG Liu and G Li and F Pei and YH Chen and JX Deng and QZ Zheng and JY Li and C Zhao and I Hwang and CJ Sun and YZ Liu and Y Deng and L Huang and Y Qiao and GL Xu and JF Chen and K Amine and SG Sun and HG Liao, NATURE, 621, 75-+ (2023). (DOI: 10.1038/s41586-023-06326-8) (abstract)
Molecular dynamics predictions of viscosity for organophosphorus liquids, EV Ivanova and GY Gor, AICHE JOURNAL (2023). (DOI: 10.1002/aic.18235) (abstract)
Unveiling the Interactions between Water Molecule Clusters and Conical Structures via Molecular Dynamics Simulations, YY Yang and D Liu and QY Wang and A Mahmood and MJ Lin, LANGMUIR, 39, 13028-13037 (2023). (DOI: 10.1021/acs.langmuir.3c01228) (abstract)
The Back Door to the Surface Hydrated Electron, J Mato and SY Willow and JC Werhahn and SS Xantheas, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 8221-8226 (2023). (DOI: 10.1021/acs.jpclett.3c01479) (abstract)
Friction Properties of Crystalline Cellulose Sliding on Chromium under Water Lubrication Based on Molecular Dynamics Simulations, PW Fan and LY Geng and ZL Wang and KX Jiang and WJ Fang and YQ Zhang, LANGMUIR, 39, 13050-13057 (2023). (DOI: 10.1021/acs.langmuir.3c01352) (abstract)
Liquid-Liquid Phase Separation of Aqueous Ionic Liquids in Covalent Organic Frameworks for Thermal Switchable Proton Conductivity, WH Yao and YK Chen and TM Fang and XM Liu and X Zhao and SQ Gao and ZY Li and HY Wang and JJ Wang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 8165-8174 (2023). (DOI: 10.1021/acs.jpclett.3c02069) (abstract)
Understanding the influences of different associated gas impurities and the kinetic modelling of biogas hydrate formation at the molecular scale, S Sinehbaghizadeh and A Saptoro and S Amjad-Iranagh and AH Mohammadi, ENERGY, 282, 128893 (2023). (DOI: 10.1016/j.energy.2023.128893) (abstract)
Anisotropic mechanical properties and deformation mechanisms of nanotwinned Ni and Ni alloys with extremely fine twin boundary spacings, FH Duan and Q Li and ZL Shen and ZH Jiang and WB Liu and Y Yan and J Pan and LG Sun and J Lu, ACTA MATERIALIA, 260, 119311 (2023). (DOI: 10.1016/j.actamat.2023.119311) (abstract)
Role of extrinsic and intrinsic toughening mechanisms in graphene nanosheets reinforced magnesium matrix layered composites, HL Shi and XJ Wang and YY Xiang and CL Zhang and XJ Li and C Xu and XS Hu and WM Gan, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 885, 145619 (2023). (DOI: 10.1016/j.msea.2023.145619) (abstract)
Angular dependent potential for Al-Zr binary system to study the initial heterogeneous nucleation behavior of liquid Al on L12-Al3Zr, TX Yang and XJ Han and W Li and XH Chen and P Liu, COMPUTATIONAL MATERIALS SCIENCE, 230, 112480 (2023). (DOI: 10.1016/j.commatsci.2023.112480) (abstract)
Structure and energetics of hydrogen bonding networks in dilute HOD/H2O solutions confined in silica nanopores, AG Ilgen and HS Senanayake and WH Thompson and JA Greathouse, ENVIRONMENTAL SCIENCE- NANO, 10, 3025-3038 (2023). (DOI: 10.1039/d3en00291h) (abstract)
Aligned carbon-doping to modulate thermal and electrical conductivity of boron carbon nitride grown from chemical vapor deposition, PR Galligan and YX Xu and TW Tang and HW Liu and M Tamtaji and YG Zhou and ZT Luo, CARBON, 215, 118397 (2023). (DOI: 10.1016/j.carbon.2023.118397) (abstract)
Chemical short-range order dependence of micromechanical behavior in CoCrNi medium-entropy alloy studied by atomic simulations, YX Liu and HF Zhang and YL Yang and LF Sun and XL Zhao and HL Yan and YF Shen and N Jia, JOURNAL OF ALLOYS AND COMPOUNDS, 968, 172002 (2023). (DOI: 10.1016/j.jallcom.2023.172002) (abstract)
Dislocation generation in diamond under extreme loading, AC Li and BY Li and RE Rudd and MA Meyers, MATTER, 6 (2023). (DOI: 10.1016/j.matt.2023.06.044) (abstract)
Regulating interfacial reaction through electrolyte chemistry enables gradient interphase for low-temperature zinc metal batteries, W Wang and S Chen and XL Liao and R Huang and FM Wang and JL Chen and YX Wang and F Wang and H Wang, NATURE COMMUNICATIONS, 14, 5443 (2023). (DOI: 10.1038/s41467-023-41276-9) (abstract)
Numerical Estimation of Elastic Constants of Hydroxyapatite at Finite Temperatures: A Comparisons of Different Force Fields, A Roy and PK Patra and B Bhattacharya, INTERNATIONAL JOURNAL OF STRUCTURAL STABILITY AND DYNAMICS, 2440001 (2023). (DOI: 10.1142/S0219455424400017) (abstract)
Molecular dynamics simulations of displacement damage in SiGe alloys induced by single and binary primary knock-on atoms under different temperatures, T Xing and SH Liu and X Wang and MA Adekoya and C Wang and HD Li and FJ Meng and XZ Du and YF Sun and SJ Zhu and W Chen and K Li and XH Zheng, RADIATION EFFECTS AND DEFECTS IN SOLIDS (2023). (DOI: 10.1080/10420150.2023.2253483) (abstract)
Effects of Interfacial Molecular Structures on Pressure-Driven Brine Flow in Silica Mesopores, L Duan and MS Zhang and YL Nan and ZH Jin, LANGMUIR, 39, 13019-13027 (2023). (DOI: 10.1021/acs.langmuir.3c01200) (abstract)
Near-Wall Cavitation Effect: A Molecular Dynamics Study, DW Zhang and J Guan and MZ Li and SX Chen and SZ Tang and XL Ha and JB Song, LANGMUIR, 39, 12975-12986 (2023). (DOI: 10.1021/acs.langmuir.3c00755) (abstract)
Molecular dynamics simulation of surfactant induced wettability alteration of shale reservoirs, DB Kong and XL Meng and JD Zhu and WN Zhou, FRONTIERS IN ENERGY RESEARCH, 11, 1272132 (2023). (DOI: 10.3389/fenrg.2023.1272132) (abstract)
Molecular Dynamics Simulation of the Influence of Temperature and Salt on the Dynamic Hydration Layer in a Model Polyzwitterionic Polymer PAEDAPS, JA Clark and VM Prabhu and JF Douglas, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8185-8198 (2023). (DOI: 10.1021/acs.jpcb.3c03654) (abstract)
Efficient Hi-C inversion facilitates chromatin folding mechanism discovery and structure prediction, G Schuette and XQ Ding and B Zhang, BIOPHYSICAL JOURNAL, 122, 3425-3438 (2023). (DOI: 10.1016/j.bpj.2023.07.017) (abstract)
Combining electrochemical, molecular simulation and operando techniques to investigate the stability of electrodes and organic electrolytes used in EDLCs, R Venancio and R Vicentini and CMJ Pinzón and DA Correa and AN Miranda and AC Queiroz and FT Degasperi and LJA Siqueira and LM Da Silva and H Zanin, ENERGY STORAGE MATERIALS, 62, 102943 (2023). (DOI: 10.1016/j.ensm.2023.102943) (abstract)
Emergent ionic conduction in aliovalently-doped fast ion conductors, B Bandi and A Chatterjee, JOURNAL OF MATERIALS CHEMISTRY A, 11, 22760-22768 (2023). (DOI: 10.1039/d3ta03896c) (abstract)
Molecular conformations of dumbbell-shaped polymers in good solvent, K Haydukivska and V Blavatska and J Paturej, PHYSICAL REVIEW E, 108, 034502 (2023). (DOI: 10.1103/PhysRevE.108.034502) (abstract)
A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability, G Mancardi and A Mikolajczyk and VK Annapoorani and A Bahl and K Blekos and J Burkf and YA Çetin and K Chairetakis and S Dutta and L Escorihuela and K Jagiello and A Singhal and R van der Pol and MA Bañaresi and NV Buchete and M Calatayudj and VI Dumit and D Gardini and N Jeliazkoval and A Haase and E Marcoulaki and B Martorell and T Puzyn and GJA Sevink and FC Simeone and K Tämm and E Chiavazzo, MATERIALS TODAY, 67, 344-370 (2023). (DOI: 10.1016/j.mattod.2023.05.029) (abstract)
Translocation of an active polymer into a two dimensional circular nano-container, A Rezaie-Dereshgi and H Khalilian and J Sarabadani, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 355101 (2023). (DOI: 10.1088/1361-648X/acd673) (abstract)
Influence of Chain Stiffness on the Segmental Dynamics and Mechanical Properties of Cross-Linked Polymers, XR Zheng and WJ Nie and YF Guo and JF Douglas and WJ Xia, MACROMOLECULES, 56, 7636-7650 (2023). (DOI: 10.1021/acs.macromol.3c01077) (abstract)
Defect-induced ordering and disordering in metallic glasses, AS Makarov and RA Konchakov and J Qiao and AN Vasiliev and NP Kobelev and VA Khonik, INTERMETALLICS, 163, 108041 (2023). (DOI: 10.1016/j.intermet.2023.108041) (abstract)
The diffusion characteristics of POSS under electric field and non- uniform temperature field in natural ester insulating oil, Y Zhang and ZY Huang and FP Wang and Q Wang, JOURNAL OF MOLECULAR LIQUIDS, 390, 122915 (2023). (DOI: 10.1016/j.molliq.2023.122915) (abstract)
Multiscale modeling of particle-induced damage in AA7075 aluminum sheet at large plastic strains, A Sarmah and MK Jain and S Asqardoust and P Mohammadpour, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103741 (2023). (DOI: 10.1016/j.ijplas.2023.103741) (abstract)
Magnetic Colloidal Currents Guided on Self-Assembled Colloidal Tracks, J Martín-Roca and F Ortega and C Valeriani and RG Rubio and F Martínez- Pedrero, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202306541) (abstract)
Shale oil redistribution-induced flow regime transition in nanopores, H Sun and TH Li and Z Li and DY Fan and L Zhang and YF Yang and K Zhang and JJ Zhong and J Yao, ENERGY, 282, 128553 (2023). (DOI: 10.1016/j.energy.2023.128553) (abstract)
Atomistic analysis of temperature-dependent dislocation dynamics in Ni3Al-based intermetallic alloys, M Wakeda and T Osada and T Ohmura, MATERIALS TODAY COMMUNICATIONS, 37, 106987 (2023). (DOI: 10.1016/j.mtcomm.2023.106987) (abstract)
Viewpoint: Can symmetric tilt grain boundaries represent polycrystals?, M Wagih and CA Schuh, SCRIPTA MATERIALIA, 237, 115716 (2023). (DOI: 10.1016/j.scriptamat.2023.115716) (abstract)
Molecular dynamics study on the uniaxial tensile behavior of mono-layer MoTe2 film defected by mirror twin boundary, YF Shao and R Cao and YL Liu, COMPUTATIONAL MATERIALS SCIENCE, 230, 112481 (2023). (DOI: 10.1016/j.commatsci.2023.112481) (abstract)
Quantifying the solute-induced additional repulsive force between two partials of pure screw dislocations, YM Qi and TW He and ML Feng and DK Chen, MECHANICS OF MATERIALS, 186, 104783 (2023). (DOI: 10.1016/j.mechmat.2023.104783) (abstract)
Ultra-fast interpretable machine-learning potentials, SR Xie and M Rupp and RG Hennig, NPJ COMPUTATIONAL MATERIALS, 9, 162 (2023). (DOI: 10.1038/s41524-023-01092-7) (abstract)
Exceeding the hydrogen gravimetric capacity targets in cubic bundles of Li doped carbon nanotubes, N Erruboyana and G Zollo, CARBON, 215, 118388 (2023). (DOI: 10.1016/j.carbon.2023.118388) (abstract)
Molecular Mechanisms of Self-mated Hydrogel Friction, J Mees and R Simic and TC O'Connor and ND Spencer and L Pastewka, TRIBOLOGY LETTERS, 71, 74 (2023). (DOI: 10.1007/s11249-023-01746-z) (abstract)
Interfacial Friction Evolution in an Oil-Based Drilling Fluid Environment: An Atomic Understanding from ReaxFF Simulations, XH Zhu and YY Luo and YH Liu and XW Wang and H Zhang and YH Jiang, TRIBOLOGY LETTERS, 71, 76 (2023). (DOI: 10.1007/s11249-023-01748-x) (abstract)
Molecular Dynamics Investigation on Micro-Friction Behavior of Cylinder Liner-Piston Ring Assembly, TY Li and J Wu and C Ge and LJ Wang and Y Yu and X Ma and ZH Qiao and HG Tang, TRIBOLOGY LETTERS, 71, 78 (2023). (DOI: 10.1007/s11249-023-01749-w) (abstract)
Roadmap on measurement technologies for next generation structural health monitoring systems, S Laflamme and F Ubertini and A Di Matteo and A Pirrotta and M Perry and YG Fu and J Li and H Wang and T Hoang and B Glisic and LJ Bond and M Pereira and YN Shu and KJ Loh and Y Wang and SQ Ding and XY Wang and X Yu and BG Han and Y Goldfeld and D Ryu and R Napolitano and F Moreu and G Giardina and P Milillo, MEASUREMENT SCIENCE AND TECHNOLOGY, 34, 093001 (2023). (DOI: 10.1088/1361-6501/acd135) (abstract)
Structure and thermodynamics of liquid ruthenium and ruthenium-based alloys from ab initio and classical molecular dynamics with embedded atom model potentials, A Ayadim and L Levrel and S Amokrane, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 065001 (2023). (DOI: 10.1088/1361-651X/acda50) (abstract)
Atomic simulation of the effect of supersonic fine particle bombardment process parameters on the mechanical properties of polycrystalline ? -TiAl alloy, ZL Yu and H Cao and BC Zhou and JH Liu and RC Feng and JQ Wang and WL Yang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 065003 (2023). (DOI: 10.1088/1361-651X/acddff) (abstract)
Unexpected Nonmonotonic Dependence of Phononic Friction on Biaxial Strain Between MoS2 Layers, Y Dong and YS Ding and ZY Rui and WB Hui and FM Lian, TRIBOLOGY LETTERS, 71, 80 (2023). (DOI: 10.1007/s11249-023-01752-1) (abstract)
Artificial neural network potentials for mechanics and fracture dynamics of two-dimensional crystals *, GS Jung and H Myung and S Irle, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 4, 035001 (2023). (DOI: 10.1088/2632-2153/accd45) (abstract)
Elastic anisotropy and its temperature dependence for cubic crystals revealed by molecular dynamics simulations, HJ Mei and FF Wang and JF Li and LT Kong, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 065013 (2023). (DOI: 10.1088/1361-651X/ace541) (abstract)
Efficient generation of stable linear machine-learning force fields with uncertainty-aware active learning, V Briganti and A Lunghi, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 4, 035005 (2023). (DOI: 10.1088/2632-2153/ace418) (abstract)
Cyclic-polymer grafted colloids in spherical confinement: insights for interphase chromosome organization, J Paturej and A Erbas, PHYSICAL BIOLOGY, 20, 056004 (2023). (DOI: 10.1088/1478-3975/ace750) (abstract)
Insights of the Ultralow Wear and Low Friction of Carbon Fiber Reinforced PTFE in Inert Trace Moisture Environment, P Johansson and R Elo and VF Naeini and P Marklund and M Björling and YJ Shi, TRIBOLOGY LETTERS, 71, 100 (2023). (DOI: 10.1007/s11249-023-01770-z) (abstract)
Diffusion-Driven Frictional Aging in Silicon Carbide, EM Nordhagen and HA Sveinsson and A Malthe-Sorenssen, TRIBOLOGY LETTERS, 71, 95 (2023). (DOI: 10.1007/s11249-023-01762-z) (abstract)
Atomic simulation for the effect of nano-cutting parameters on the 3D surface morphology of polycrystalline ?-TiAl alloy, ZT Guo and H Cao and R Fu and ZL Yu and BC Zhou and HY Li and JH Liu and RC Feng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 065017 (2023). (DOI: 10.1088/1361-651X/acea3c) (abstract)
Roadmap on electronic structure codes in the exascale era, V Gavini and S Baroni and V Blum and DR Bowler and A Buccheri and JR Chelikowsky and S Das and W Dawson and P Delugas and M Dogan and C Draxl and G Galli and L Genovese and P Giannozzi and M Giantomassi and X Gonze and M Govoni and F Gygi and A Gulans and JM Herbert and S Kokott and TD Kühne and KH Liou and T Miyazaki and P Motamarri and A Nakata and JE Pask and C Plessl and LE Ratcliff and RM Richard and M Rossi and R Schade and M Scheffler and O Schütt and P Suryanarayana and M Torrent and L Truflandier and TL Windus and QM Xu and VWZ Yu and D Perez, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 063301 (2023). (DOI: 10.1088/1361-651X/acdf06) (abstract)
Defect formation mechanisms in metal nanowire under cyclic loading: a molecular dynamics study, A Kubo and E Kawai and T Sumigawa and H Shima and Y Umeno, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 065020 (2023). (DOI: 10.1088/1361-651X/acea3b) (abstract)
Interfacial Thermal Transport of Carbon Nanotube on the Substrate, J Chen and BY Hu and ZL Wang, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 44, 136 (2023). (DOI: 10.1007/s10765-023-03244-9) (abstract)
Microscopic thermal characteristics of parallelly arranged nanowires in a liquid: the role of interface thermal resistance, solid-like liquid layer, and the restricted phonon transport, C Somarathna and N Samaraweera and S Jayasekara and K Perera, PHYSICA SCRIPTA, 98, 095405 (2023). (DOI: 10.1088/1402-4896/ace860) (abstract)
Effect of Frenkel pairs on the tensile and shock compression strength of multi-elemental alloys, SK Singh and A Parashar, PHYSICA SCRIPTA, 98, 095939 (2023). (DOI: 10.1088/1402-4896/aceec2) (abstract)
A novel coarse-grained modeling and simulation for the microstructure evolution of ferrofluids, PH Zhao and TX Du and YX Zeng and ZW Pan and N Ma and JM Zhao and XF Dong, SMART MATERIALS AND STRUCTURES, 32, 095034 (2023). (DOI: 10.1088/1361-665X/acef80) (abstract)
Dynamic magnetic properties of magnetosomes, PJ Camp, SMART MATERIALS AND STRUCTURES, 32, 095030 (2023). (DOI: 10.1088/1361-665X/aceed8) (abstract)
Penetration resistance of graphene oxide/epoxy resin coating-A molecular dynamics investigation, X Li and ZC Zhang and YJ Wang, JOURNAL OF MOLECULAR MODELING, 29, 283 (2023). (DOI: 10.1007/s00894-023-05691-5) (abstract)
Reactive molecular dynamics simulations on the decomposition process of 1,3,5-trinitro-1,3,5-triazine crystal under high temperatures and pressure, ZJ Sun and H Li and WH Zhu, JOURNAL OF MOLECULAR MODELING, 29, 292 (2023). (DOI: 10.1007/s00894-023-05656-8) (abstract)
Nanoscale friction behavior and deformation during copper chemical mechanical polishing process, TTB Ngo and VT Nguyen and TH Fang, JOURNAL OF MOLECULAR MODELING, 29, 293 (2023). (DOI: 10.1007/s00894-023-05699-x) (abstract)
Giant Atomic Swirl in Graphene Bilayers with Biaxial Heterostrain, F Mesple and NR Walet and GT de Laissardiere and F Guinea and D Dosenovic and H Okuno and C Paillet and A Michon and C Chapelier and VT Renard, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202306312) (abstract)
Molecular dynamics simulation-based study of single-crystal 3C-SiC nano-indentation with water film, ZZ Ou and WL Wu and HF Dai, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 658 (2023). (DOI: 10.1007/s00339-023-06929-y) (abstract)
The computational study of crack growth process in defected polymethyl methacrylate/hydroxyapatite composite beam: peridynamic simulation, S Akhlaghi-Fard and KH Safari and MM Mashhadi and MM Kheirikhah, PHYSICA SCRIPTA, 98, 095959 (2023). (DOI: 10.1088/1402-4896/acf080) (abstract)
Estimating Gibbs free energies via isobaric-isothermal flows, P Wirnsberger and B Ibarz and G Papamakarios, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 4, 035039 (2023). (DOI: 10.1088/2632-2153/acefa8) (abstract)
Phonon Focusing Effect in an Atomic Level Triangular Structure, JH Jiang and S Lu and J Chen, CHINESE PHYSICS LETTERS, 40, 096301 (2023). (DOI: 10.1088/0256-307X/40/9/096301) (abstract)
Molecular Dynamics Simulation of Polyacrylamide Adsorption on Calcite, KY Hue and JH Lew and MMM Thant and OK Matar and PF Luckham and EA Mueller, MOLECULES, 28, 6367 (2023). (DOI: 10.3390/molecules28176367) (abstract)
Development of the reactive force field and silicon dry/wet oxidation process modeling, J Noaki and S Numazawa and J Jeon and S Kochi, NPJ COMPUTATIONAL MATERIALS, 9, 161 (2023). (DOI: 10.1038/s41524-023-01112-6) (abstract)
Study of In-Plane and Interlayer Interactions During Aluminum Fluoride Intercalation in Graphite: Implications for the Development of Rechargeable Batteries, SJ Rodríguez and AE Candia and I Stankovic and MCGP Passeggi and GD Ruano, ACS APPLIED NANO MATERIALS, 6, 16977-16985 (2023). (DOI: 10.1021/acsanm.3c03120) (abstract)
Water-Aluminum Interaction as Driving Force of Linde Type A Aluminophosphate Hydration, A Hubman and J Volavsek and T Urbic and NZ Logar and F Merzel, NANOMATERIALS, 13, 2387 (2023). (DOI: 10.3390/nano13172387) (abstract)
Effect of solute atom gradient segregation structure and twin spacing on mechanical properties of nanotwin Cu-Ag alloy, QY Tang and F Zhang and YR Zhi and FT Li and DY Wang and L Yang, JOURNAL OF NANOPARTICLE RESEARCH, 25, 192 (2023). (DOI: 10.1007/s11051-023-05842-y) (abstract)
Unraveling Anisotropy in Crystalline Orientation under Shock-Induced Dynamic Responses in High-Entropy Alloy Co25Ni25Fe25Al7.5Cu17.5 , YC Wu and JL Shao, NANOMATERIALS, 13, 2446 (2023). (DOI: 10.3390/nano13172446) (abstract)
A Molecular Dynamics Study on the Dislocation-Precipitate Interaction in a Nickel Based Superalloy during the Tensile Deformation, CF Wan and LG Sun and HL Qin and ZN Bi and DF Li, MATERIALS, 16, 6140 (2023). (DOI: 10.3390/ma16186140) (abstract)
Interactive molecular dynamics in virtual reality for modelling materials and catalysts, J Crossley-Lewis and J Dunn and C Buda and GJ Sunley and AM Elena and IT Todorov and CW Yong and DR Glowacki and AJ Mulholland and NL Allan, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 125, 108606 (2023). (DOI: 10.1016/j.jmgm.2023.108606) (abstract)
An artificial neural network potential for uranium metal at low pressures, MS Hao and PF Guan, CHINESE PHYSICS B, 32, 098401 (2023). (DOI: 10.1088/1674-1056/acd8a4) (abstract)
Order-Disorder Phase Transition and Ionic Conductivity in a Li2B12H12 Solid Electrolyte, AP Maltsev and IV Chepkasov and AR Oganov, ACS APPLIED MATERIALS & INTERFACES, 15, 42511-42519 (2023). (DOI: 10.1021/acsami.3c07242) (abstract)
Enhancing ion transport in nanofluidic systems through counter-charged nanochannels, L Zhou and DC Shi and SJ Lin and YG Zhou and ZG Li, PHYSICS OF FLUIDS, 35, 092001 (2023). (DOI: 10.1063/5.0167203) (abstract)
Effect of stepped Si (001) substrate on Cu thin film growth, M Lablali and H Mes-adi and A Eddiai and M Mazroui, SURFACE TOPOGRAPHY-METROLOGY AND PROPERTIES, 11, 035020 (2023). (DOI: 10.1088/2051-672X/acfb9b) (abstract)
Molecular Simulations of the Gas Diffusion through the Two-Dimensional Graphyne Membrane, DL Jin and T Zhang and M Guo and NH Wu and J Zhong, SEPARATIONS, 10, 499 (2023). (DOI: 10.3390/separations10090499) (abstract)
Nanoindentation Study of Calcium-Silicate-Hydrate Gel via Molecular Dynamics Simulations, H Yin and XF Wang and HF Qin and SJ Wang and K Cai, NANOMATERIALS, 13, 2578 (2023). (DOI: 10.3390/nano13182578) (abstract)
Molecular Dynamics Study of Crystallization Behavior in the Solid State of Zr-Cu Amorphous Alloys, S Cao and GY Liu and JK Huang and XQ Yu and YM Luo and D Fan, METALS, 13, 1571 (2023). (DOI: 10.3390/met13091571) (abstract)
High-throughput screening of amorphous polymers with high intrinsic thermal conductivity via automated physical feature engineering, X Huang and SL Ma and YW Wu and CY Wan and CY Zhao and H Wang and SH Ju, JOURNAL OF MATERIALS CHEMISTRY A, 11, 20539-20548 (2023). (DOI: 10.1039/d3ta03370h) (abstract)
An Updated Review on Developing Small Molecule Kinase Inhibitors Using Computer-Aided Drug Design Approaches, LW Li and ST Liu and B Wang and F Liu and S Xu and PR Li and Y Chen, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 13953 (2023). (DOI: 10.3390/ijms241813953) (abstract)
Assessment of the Interatomic Potentials of Beryllium for Mechanical Properties, CZ Yang and B Wu and WM Deng and SZ Li and JF Jin and Q Peng, CRYSTALS, 13, 1330 (2023). (DOI: 10.3390/cryst13091330) (abstract)
Understanding continuous wave laser-induced chemical reactions at micro- and nano-diamond-glass interface under infrared excitation, P Zemojtel and A Olejniczak and R Tomala and B Cichy and L Radosinski and AFD Maia and O Bezkrovnyi and W Strek, MATERIALS RESEARCH EXPRESS, 10, 095601 (2023). (DOI: 10.1088/2053-1591/acf8af) (abstract)
Self-Assembly of Lipid Molecules under Shear Flows: A Dissipative Particle Dynamics Simulation Study, H Zhang and F Pan and SB Li, BIOMOLECULES, 13, 1359 (2023). (DOI: 10.3390/biom13091359) (abstract)
Adhesion Performance of Rubber Modified Asphalt in Chip Seal: A Molecular Dynamic Study, M Wu and ZP You and DZ Jin, MATERIALS, 16, 6324 (2023). (DOI: 10.3390/ma16186324) (abstract)
Atomic-Level Description of Chemical, Topological, and Surface Morphology Aspects of Oxide Film Grown on Polycrystalline Aluminum during Thermal Oxidation-Reactive Molecular Dynamics Simulations, ME Trybula and A Zydek and PA Korzhvayi and J Wojewoda-Budka, CRYSTALS, 13, 1376 (2023). (DOI: 10.3390/cryst13091376) (abstract)
Size effect on transverse free vibrations of ultrafine nanothreads, ZQ Zheng and H Li and Z Su and N Ding and X Xu and HF Zhan and LF Wang, CHINESE PHYSICS B, 32, 096202 (2023). (DOI: 10.1088/1674-1056/ace037) (abstract)
Tailoring flake size and chemistry to improve impact resistance of graphene oxide thin films, HL White and A Giuntoli and M Fermen-Coker and S Keten, CARBON, 215, 118382 (2023). (DOI: 10.1016/j.carbon.2023.118382) (abstract)
Kinetics of grain boundary migration in nanosized Al polycrystals, GB Bizana and LA Barrales-Mora, ACTA MATERIALIA, 206, 119261 (2023). (DOI: 10.1016/j.actamat.2023.119261) (abstract)
CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?, CR Ma and F Pietrucci and W Andreoni, MOLECULES, 28, 6447 (2023). (DOI: 10.3390/molecules28186447) (abstract)
Xe Recovery from Nuclear Power Plants Off-Gas Streams: Molecular Simulations of Gas Permeation through DD3R Zeolite Membrane, BJ Bashmmakh and XY Wang and CJ Jameson and S Murad, MEMBRANES, 13, 768 (2023). (DOI: 10.3390/membranes13090768) (abstract)
Atomic-Scale Understanding on the Tribological Behavior of Amorphous Carbon Films under Different Contact Pressures and Surface Textured Shapes, Z Chen and NZ Du and XW Li and XB Wei and JQ Ding and SQ Lu and SJ Du and CA Feng and K Chen and DK Zhang and KR Lee, MATERIALS, 16, 6108 (2023). (DOI: 10.3390/ma16186108) (abstract)
Molecular force mechanism of hydrodynamics in clay nanopores, SJ Wei and YC Li and P Shen and YM Chen, JOURNAL OF ZHEJIANG UNIVERSITY-SCIENCE A, 24, 817-827 (2023). (DOI: 10.1631/jzus.A2200427) (abstract)
Fatigue Behavior of Cu-Zr Metallic Glasses under Cyclic Loading, NV Priezjev, METALS, 13, 1606 (2023). (DOI: 10.3390/met13091606) (abstract)
Molecular Dynamics Simulation of Tensile Deformation Behavior of Monocrystalline Ni and Its Alloys with Different Stacking Fault Energies, JJ Chen and YT Ding and YJ Ma and YB Gao and XM Wang, RARE METAL MATERIALS AND ENGINEERING, 52, 3198-3209 (2023). (abstract)
Molecular Insight into the Occurrence Characteristics of Deep Oil with Associated Gas Methane and the Displacement Resistance in Water Flooding in Nano-Pore Throat, LX Zhou and WM Wang and YG Yan and CE Zhao and JH Zhong and YQ Liu, PROCESSES, 11, 2529 (2023). (DOI: 10.3390/pr11092529) (abstract)
Multi-scale Friction Simulation and Experimental Verification of Carbon Nanotube-Reinforced PTFE Composites, C Liang and CG Shuai and X Yang and X Wang, TRIBOLOGY LETTERS, 71, 87 (2023). (DOI: 10.1007/s11249-023-01761-0) (abstract)
Controlling polymorph selection during nucleation by tuning the structure of metallic melts, Q Zhang and JJ Li and ZJ Wang and JC Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 25480-25491 (2023). (DOI: 10.1039/d3cp02837b) (abstract)
Reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process, MY Yang and U Raucci and M Parrinello, NATURE CATALYSIS, 6, 829-836 (2023). (DOI: 10.1038/s41929-023-01006-2) (abstract)
A Molecular Dynamics Simulation to Shed Light on the Mechanical Alloying of an Al-Zr Alloy Induced by Severe Plastic Deformation, AY Morkina and RI Babicheva and EA Korznikova and NA Enikeev and K Edalati and SV Dmitriev, METALS, 13, 1595 (2023). (DOI: 10.3390/met13091595) (abstract)
Atomistic insight into the shock-induced bubble collapse in water, S Rawat and N Mitra, PHYSICS OF FLUIDS, 35, 097114 (2023). (DOI: 10.1063/5.0158192) (abstract)
Dynamics of molecular collisions in air and its mean free path, DG Tsalikis and VG Mavrantzas and SE Pratsinis, PHYSICS OF FLUIDS, 35, 097131 (2023). (DOI: 10.1063/5.0166283) (abstract)
Numerical and experimental investigations for stripping mechanism of polyacrylate resin-based paint with a pulsed laser, HC Zhao and Q Zhang and GZ Ma and YL Qiao and HD Wang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 647 (2023). (DOI: 10.1007/s00339-023-06890-w) (abstract)
Atomistic analysis of the phase transformation and wear regimes of textured Wurtzite-SiC hexagonality using molecular dynamics simulation, TT Do and TH Fang, TRIBOLOGY INTERNATIONAL, 188, 108907 (2023). (DOI: 10.1016/j.triboint.2023.108907) (abstract)
Molecular modelling of graphene nanoribbons on the effect of porosity and oxidation on the mechanical and thermal properties, CS Ezquerro and M Laspalas and JMG Aznar and SC Ariza and A Chiminelli, JOURNAL OF MATERIALS SCIENCE, 58, 13295-13316 (2023). (DOI: 10.1007/s10853-023-08810-y) (abstract)
Atomistic Simulation of Self-Diffusion and Diffusion of Со along
Symmetric Tilt Grain Boundaries
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Atomistic Simulation of Plastic Deformations in Hydrogen-Saturated Two- Phase Al/θ' Bicrystals, PA Bezborodova and VS Krasnikov and AE Mayer, PHYSICS OF METALS AND METALLOGRAPHY, 124, 857-869 (2023). (DOI: 10.1134/S0031918X23601580) (abstract)
Computer Simulation of a Biphasic Catalytic Process in the Presence of Polymer Microgels, RA Gumerov and MV Anakhov and II Potemkin, DOKLADY PHYSICAL CHEMISTRY, 512, 141-147 (2023). (DOI: 10.1134/S0012501623600225) (abstract)
Theoretical Study of Formation of Hydrates from High-Concentration Metastable Solution of Carbon Dioxide in Water at Various Gas Concentrations, KV Gets and RK Zhdanov and YY Bozhko and OS Subbotin and VR Belosludov, JOURNAL OF ENGINEERING THERMOPHYSICS, 32, 502-507 (2023). (DOI: 10.1134/S1810232823030074) (abstract)
Role of crystallographic orientation in material behaviour under nanoindentation: Molecular Dynamics study, A Kurgan and L Madej, MATERIALS SCIENCE-POLAND, 41, 18-26 (2023). (DOI: 10.2478/msp-2023-0032) (abstract)
Shock-induced melting and crystallization in titanium irradiated by ultrashort laser pulse, V Zhakhovsky and Y Kolobov and S Ashitkov and N Inogamov and I Nelasov and S Manokhin and V Khokhlov and D Ilnitsky and Y Petrov and A Ovchinnikov and O Chefonov and D Sitnikov, PHYSICS OF FLUIDS, 35, 096104 (2023). (DOI: 10.1063/5.0165622) (abstract)
Unveiling phonon frequency-dependent mechanism of heat transport across stacking fault in silicon carbide, F Wang and YD Sun and Y Zou and B Xu and BQ Fu, CHINESE PHYSICS B, 32, 096301 (2023). (DOI: 10.1088/1674-1056/acdfc0) (abstract)
Unravelling densification during sintering by multiscale modelling of grain motion, M Seiz and H Hierl and B Nestler, JOURNAL OF MATERIALS SCIENCE, 58, 14051-14071 (2023). (DOI: 10.1007/s10853-023-08859-9) (abstract)
Topological defects and anisotropic development during pre- graphitization, GR Francas and JW Martin and I Suarez-Martinez and NA Marks, CARBON, 213, 118251 (2023). (DOI: 10.1016/j.carbon.2023.118251) (abstract)
Polycomb proteins translate histone methylation to chromatin folding, L Lizana and N Nahali and YB Schwartz, JOURNAL OF BIOLOGICAL CHEMISTRY, 299, 105080 (2023). (DOI: 10.1016/j.jbc.2023.105080) (abstract)
Analysis of the vibrational characteristics of diamane nanosheet based on the Kirchhoff plate model and atomistic simulations, ZQ Zheng and FY Deng and Z Su and HF Zhan and LF Wang, DISCOVER NANO, 18, 108 (2023). (DOI: 10.1186/s11671-023-03887-5) (abstract)
Goldilocks Energy Minimum: Peptide-Based Reversible Aggregation and Biosensing, W Yim and M Retout and AA Chen and CX Ling and L Amer and ZC Jin and YC Chang and S Chavez and K Barrios and B Lam and Z Li and JJ Zhou and LY Shi and TA Pascal and JV Jokerst, ACS APPLIED MATERIALS & INTERFACES, 15, 42293-42303 (2023). (DOI: 10.1021/acsami.3c09627) (abstract)
Flow behavior and crystallization of supercritical carbon dioxide in nanochannels: Insights from molecular dynamics simulations, Z Liu and H Chen and ZJ Lu and SW Yin and LC Bai, JOURNAL OF CO2 UTILIZATION, 75, 102576 (2023). (DOI: 10.1016/j.jcou.2023.102576) (abstract)
Molecular dynamic simulation of the influence of layer charge characteristics on the anisotropic elastic properties of hydrated montmorillonites, XY Wang and TC Han and LY Fu, CHEMICAL PHYSICS, 575, 112058 (2023). (DOI: 10.1016/j.chemphys.2023.112058) (abstract)
Spin-lattice-dynamics analysis of magnetic properties of iron under compression, G dos Santos and R Meyer and D Tramontina and EM Bringa and HM Urbassek, SCIENTIFIC REPORTS, 13, 14282 (2023). (DOI: 10.1038/s41598-023-41499-2) (abstract)
Prediction of the surface chemistry of calcium aluminosilicate glasses, SM Ramsheh and M Turchi and S Perera and AM Schade and DV Okhrimenko and SLS Stipp and M Solvang and TR Walsh and MP Andersson, JOURNAL OF NON-CRYSTALLINE SOLIDS, 620, 122597 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122597) (abstract)
Micromechanics of cleavage fracture and the associated tongue formation in ferritic steel, RK Barik and S Biswal and KK Bhandari and A Ghosh and D Chakrabarti, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 885, 145616 (2023). (DOI: 10.1016/j.msea.2023.145616) (abstract)
Understanding the boron rejection of cation intercalated multilayered graphene oxide (GO) membrane in reverse osmosis (RO) process: A molecular dynamics study, PR Reddy and A Kumar and KA Reddy, JOURNAL OF MOLECULAR LIQUIDS, 389, 122817 (2023). (DOI: 10.1016/j.molliq.2023.122817) (abstract)
Self-ion irradiation of high purity iron: Unveiling plasticity mechanisms through nanoindentation experiments and large-scale atomistic simulations, K Mulewska and FJ Dominguez-Gutierrez and D Kalita and J Byggmaestar and GY Wei and W Chrominski and S Papanikolaou and MJ Alava and L Kurpaska and J Jagielski, JOURNAL OF NUCLEAR MATERIALS, 586, 154690 (2023). (DOI: 10.1016/j.jnucmat.2023.154690) (abstract)
Molecular dynamic simulations of Ti-6Al and Fe-12Cr alloys for their heat transfer and oxygen transport behaviors, RC Sun and GB Mi and X Huang and N Sui, MODERN PHYSICS LETTERS B, 2350263 (2023). (DOI: 10.1142/S0217984923502639) (abstract)
Defect properties of a body-centered cubic equiatomic TiVZrTa high- entropy alloy from atomistic simulations, YL Li and WJ Qiang, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 345701 (2023). (DOI: 10.1088/1361-648X/acd62d) (abstract)
Structural Dynamics Descriptors for Metal Halide Perovskites, X Liang and J Klarbring and WJ Baldwin and ZZ Li and G Csányi and A Walsh, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 19141-19151 (2023). (DOI: 10.1021/acs.jpcc.3c03377) (abstract)
Strengthening mechanism and plasticity deformation of crystalline/amorphous Cu3Fe/Fe3Cu nanolayered composite, C Yang and YC Liang and LL Zhou and Z Tian and Q Chen and YF Mo, PHYSICA B-CONDENSED MATTER, 668, 415269 (2023). (DOI: 10.1016/j.physb.2023.415269) (abstract)
An experimental and molecular dynamics study on the formation of low- energy grain boundaries induced by grain rotation during rapid solidification, NJ Wang and YX Zhang and Y Wang and F Fang and TM Wu and L Chen and J Kang and GD Wang and G Yuan, MATERIALS LETTERS, 352, 135116 (2023). (DOI: 10.1016/j.matlet.2023.135116) (abstract)
Nanoscale Investigation of Bubble Nucleation and Boiling on Random Rough Surfaces, Q Cao and ZR Li and Z Cui, LANGMUIR, 39, 12754-12761 (2023). (DOI: 10.1021/acs.langmuir.3c01483) (abstract)
Structure of the Hexadecane Rotator Phase: Combination of X-ray Spectra and Molecular Dynamics Simulation, SA Burrows and EE Lin and D Cholakova and S Richardson and SK Smoukov, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 7772-7784 (2023). (DOI: 10.1021/acs.jpcb.3c02027) (abstract)
An approach using molecular dynamics to connect biomaterials with solar systems to increase the amount of renewable energy: Application in built environments, Huhemandula and WH Ji and YH Tao, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 156, 467-474 (2023). (DOI: 10.1016/j.enganabound.2023.08.029) (abstract)
Diffusion and incidence of helium on tungsten surface, JL Wang and JM Guo and BL He and DP Liu and XD Pan and XC Li and GN Luo, JOURNAL OF NUCLEAR MATERIALS, 586, 154689 (2023). (DOI: 10.1016/j.jnucmat.2023.154689) (abstract)
Simulated surface diffusion in nanoporous gold and its dependence on surface curvature, CM Winkeljohn and S Shahriar and E Seker and JK Mason, COMPUTATIONAL MATERIALS SCIENCE, 230, 112430 (2023). (DOI: 10.1016/j.commatsci.2023.112430) (abstract)
Strengthening mechanism of Ni-Cu nanotwins with void under different tensile directions based on Molecular Dynamics simulation, YC Liu and YC Liang and LL Zhou and TH Gao and Q Chen and ZA Tian, PHYSICA B-CONDENSED MATTER, 668, 415259 (2023). (DOI: 10.1016/j.physb.2023.415259) (abstract)
Excellent impact resistance of multilayer metallic glass films subjected to micro-ballistic impact by overcoming dynamic size effects, YJ Cheng and JL Dong and YD Shen and FC Li and Q An and MQ Jiang and YH Liu and CG Huang and WA Goddard and XQ Wu, EXTREME MECHANICS LETTERS, 63, 102067 (2023). (DOI: 10.1016/j.eml.2023.102067) (abstract)
Atom-centered machine-learning force field package, L Li and RA Ciufo and JY Lee and C Zhou and B Lin and JY Cho and N Katyal and G Henkelman, COMPUTER PHYSICS COMMUNICATIONS, 292, 108883 (2023). (DOI: 10.1016/j.cpc.2023.108883) (abstract)
Understanding the sources of mercury release from coal: A combined experimental and molecular simulation study, J Wu and WQ Xie and JQ Tan and LF Liu, JOURNAL OF HAZARDOUS MATERIALS, 460, 132429 (2023). (DOI: 10.1016/j.jhazmat.2023.132429) (abstract)
Resonance with surface waves induces forbidden velocity bands in dislocation glide, T Duong and MJ Demkowicz, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 180, 105422 (2023). (DOI: 10.1016/j.jmps.2023.105422) (abstract)
Thermal conductivity of fivefold twinned silicon-germanium heteronanowires, ZY Zhou and JC Zeng and ZX Song and YW Lin and Q Shi and YC Hao and YQ Fu and ZS Zhang and JY Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 25368-25376 (2023). (DOI: 10.1039/d3cp02926c) (abstract)
Investigation of Mechanical Properties of Quartz and Illite in Shale Using Molecular Dynamics Simulation, S Liang and MY Gao and S Sun and YK Liu and WX Li and JK Wang and JM Wang and CF Yin, NATURAL RESOURCES RESEARCH, 32, 2945-2963 (2023). (DOI: 10.1007/s11053-023-10251-y) (abstract)
Suppressed Size Effect in Nanopillars with Hierarchical Microstructures Enabled by Nanoscale Additive Manufacturing, WX Zhang and Z Li and RQ Dang and TT Tran and RA Gallivan and HJ Gao and JR Greer, NANO LETTERS, 23, 8162-8170 (2023). (DOI: 10.1021/acs.nanolett.3c02309) (abstract)
Effect of Flexibility in Molecular Simulations of Carbon Dioxide Adsorption and Diffusion in a Cuprous Triazolate Framework, T Baucom and S Budhathoki and JA Steckel, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 17524-17531 (2023). (DOI: 10.1021/acs.jpcc.3c03012) (abstract)
Plastic deformation mechanism and defect patterning under nanoindentation in medium entropy alloy CoCrNi, LY Zhu and XQ Zhang and WR Jian and ZC Xie and XH Yao, JOURNAL OF ALLOYS AND COMPOUNDS, 968, 171734 (2023). (DOI: 10.1016/j.jallcom.2023.171734) (abstract)
He atoms diffusion and aggregation in Li2TiO3: A molecular dynamics study, LF Zhou and L He and DY Yang and YH Li, NUCLEAR ENGINEERING AND DESIGN, 413, 112567 (2023). (DOI: 10.1016/j.nucengdes.2023.112567) (abstract)
Complex coupling between surface charge and thermo-osmotic phenomena, M Ouadfel and M De San Féliciano and C Herrero and S Merabia and L Joly, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 24321-24331 (2023). (DOI: 10.1039/d3cp03083k) (abstract)
Steric effects in induced-charge electro-osmosis for strong electric fields, JG Wang and DR Ladiges and I Srivastava and SP Carney and AJ Nonaka and AL Garcia and JB Bell, PHYSICAL REVIEW FLUIDS, 8, 083702 (2023). (DOI: 10.1103/PhysRevFluids.8.083702) (abstract)
From molecular sieving to gas effusion through nanoporous 2D graphenes: Comparison between analytical predictions and molecular simulations, J Guo and G Galliero and R Vermorel, JOURNAL OF CHEMICAL PHYSICS, 159, 084701 (2023). (DOI: 10.1063/5.0161980) (abstract)
Confined behavior of nanodroplets under electric field: A molecular dynamics simulation study, DD Liu and LJ Li and QQ Cao and FL Huang and ZY Piao, NUMERICAL HEAT TRANSFER PART A-APPLICATIONS (2023). (DOI: 10.1080/10407782.2023.2251094) (abstract)
Chemical evolution in nitrogen shocked beyond the molecular stability limit, RK Lindsey and S Bastea and Y Lyu and S Hamel and N Goldman and LE Fried, JOURNAL OF CHEMICAL PHYSICS, 159, 084502 (2023). (DOI: 10.1063/5.0157238) (abstract)
Combustion of Al Nanoparticles Coated with Nitrocellulose/Ethanol/Ether Molecules by Equilibrium Molecular Dynamics Simulations, Y Chu and L Wang and PA Liu and PH Sui, ACS OMEGA, 8, 32712-32728 (2023). (DOI: 10.1021/acsomega.3c03547) (abstract)
Investigation of N Migration during Municipal Sludge/Coal Co-Pyrolysis via ReaxFF Molecular Dynamics, T Xu and DK Hong and CB Wang and Y Zhang and YH Li, ENERGY & FUELS, 37, 12776-12787 (2023). (DOI: 10.1021/acs.energyfuels.3c01762) (abstract)
Nanoscale phenomena during wetting of copper on nickel-based superalloy: A molecular dynamics study, JY Chen and J Nokelainen and B Barbiellini and HK Yeddu, COMPUTATIONAL MATERIALS SCIENCE, 230, 112453 (2023). (DOI: 10.1016/j.commatsci.2023.112453) (abstract)
Molecular dynamics study of surface binding energy and sputtering in W-V alloys, XL Li and X Zhang and YH Xu and GJ Lei and SQ Liu and H Li and ZL Cui and YQ Zhu and J Hu and SF Geng and XC Chen and HF Liu and XQ Wang and J Huang and H Liu and J Cheng and JF Shen and H Lan and CJ Tang, FUSION ENGINEERING AND DESIGN, 195, 113971 (2023). (DOI: 10.1016/j.fusengdes.2023.113971) (abstract)
Nanoscale friction at the quartz-quartz/kaolinite interface, PC Wei and Y Xiong and YY Zheng and A Zaoui and ZY Yin and WW Niu, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 676, 132296 (2023). (DOI: 10.1016/j.colsurfa.2023.132296) (abstract)
Melting and solidification analysis of paraffin phase change material in a circular space, molecular dynamics simulation, KR Mousavian and A Jahangiri and M Ameri and G Ahmadi, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 156, 455-466 (2023). (DOI: 10.1016/j.enganabound.2023.08.033) (abstract)
The effect of screw dislocation on Helium Bubble growth in Tungsten: molecular dynamic simulation study, ZX Wang and HX Xie and GH Lu, COMPUTATIONAL MATERIALS SCIENCE, 230, 112457 (2023). (DOI: 10.1016/j.commatsci.2023.112457) (abstract)
Coarse-grained molecular simulation of the role of curing rates on the structure and strength of polyurea, MH Liu and JL Ye and J Oswald, COMPUTATIONAL MATERIALS SCIENCE, 230, 112428 (2023). (DOI: 10.1016/j.commatsci.2023.112428) (abstract)
Universal and interpretable classification of atomistic structural transitions via unsupervised graph learning, B Aroboto and SH Chen and T Hsu and BC Wood and Y Jiao and J Chapman, APPLIED PHYSICS LETTERS, 123, 094103 (2023). (DOI: 10.1063/5.0156682) (abstract)
Investigating the mechanical properties of perfect and defective ψ-graphene: A molecular dynamics simulation, A Farzin and M Etemadi and S Mehran and S Rouhi, MATERIALS TODAY COMMUNICATIONS, 37, 106908 (2023). (DOI: 10.1016/j.mtcomm.2023.106908) (abstract)
Staged Training of Machine-Learning Potentials from Small to Large Surface Unit Cells: Efficient Global Structure Determination of the RuO2(100)-c(2 x 2) Reconstruction and (410) Vicinal, Y Lee and J Timmermann and C Panosetti and C Scheurer and K Reuter, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 17599-17608 (2023). (DOI: 10.1021/acs.jpcc.3c04049) (abstract)
Activation of atomic transport via vibrational coupling-induced force fluctuations, Y Noh and NR Aluru, APPLIED PHYSICS LETTERS, 123, 091601 (2023). (DOI: 10.1063/5.0160780) (abstract)
Insights into radiation resistance of titanium alloys from displacement cascade simulations, A Roy and DJ Senor and DJ Edwards and AM Casella and R Devanathan, JOURNAL OF NUCLEAR MATERIALS, 586, 154695 (2023). (DOI: 10.1016/j.jnucmat.2023.154695) (abstract)
PANNA 2.0: Efficient neural network interatomic potentials and new architectures, F Pellegrini and R Lot and Y Shaidu and E Küçükbenli, JOURNAL OF CHEMICAL PHYSICS, 159, 084117 (2023). (DOI: 10.1063/5.0158075) (abstract)
MLIP-3: Active learning on atomic environments with moment tensor potentials, E Podryabinkin and K Garifullin and A Shapeev and I Novikov, JOURNAL OF CHEMICAL PHYSICS, 159, 084112 (2023). (DOI: 10.1063/5.0155887) (abstract)
Fracture strength and failure mechanism of graphene-containing grain boundaries and pores, SW Wang and C Zhang and SH Chen and ZL Peng, NANOTECHNOLOGY, 34, 355702 (2023). (DOI: 10.1088/1361-6528/acda3f) (abstract)
Lithium partition and isotopic fractionation for cation exchange in clay: Insights from molecular simulations, Q Li and XC Lu and M Chen and LH Zhang and YX Cheng and XD Liu and Z Yin, GEOCHIMICA ET COSMOCHIMICA ACTA, 358, 148-161 (2023). (DOI: 10.1016/j.gca.2023.07.024) (abstract)
Study the growth mechanism of AgNi nanoparticles by surface diffusion, M Gao and DD Wen and GQ Cao and YW Zhang and YH Deng and JH Hu, APPLIED SURFACE SCIENCE, 640, 158286 (2023). (DOI: 10.1016/j.apsusc.2023.158286) (abstract)
Predicting elastic and plastic properties of small iron polycrystals by machine learning, M Minkowski and L Laurson, SCIENTIFIC REPORTS, 13, 13977 (2023). (DOI: 10.1038/s41598-023-40974-0) (abstract)
Evolution of the shape and microstructure of body-centered cubic seeds during Cu melt solidification, T Zhou and YQ Wu and JL You, CHEMICAL PHYSICS LETTERS, 829, 140771 (2023). (DOI: 10.1016/j.cplett.2023.140771) (abstract)
Molecular dynamics study of mechanical deformation in cesium lead halide perovskites, AA Cheenady and K Rajan, PHYSICAL REVIEW MATERIALS, 7, 083604 (2023). (DOI: 10.1103/PhysRevMaterials.7.083604) (abstract)
Modified embedded atom method interatomic potential for FCC ?-cerium, DG Kizzire and AD Greenhalgh and ML Neveau and CM Pekol and MJ Thompson and O Rios and DJ Keffer, COMPUTATIONAL MATERIALS SCIENCE, 230, 112454 (2023). (DOI: 10.1016/j.commatsci.2023.112454) (abstract)
Mechanical characteristics and deformation behavior of Al polycrystal reinforced with SiC particles, XT Vu and VH Nguyen and TV Tran and QM Nguyen and DQ Doan, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 183, 111617 (2023). (DOI: 10.1016/j.jpcs.2023.111617) (abstract)
Reactive molecular dynamics simulations on the mechanism of the different protection methods of KAPTON during atomic oxygen impact, DH Wei and FL Zeng and JZ Cui, COMPUTATIONAL MATERIALS SCIENCE, 230, 112438 (2023). (DOI: 10.1016/j.commatsci.2023.112438) (abstract)
Faster and safer evacuations induced by closed vestibules, IM Sticco and GA Frank and CO Dorso, SIMULATION MODELLING PRACTICE AND THEORY, 128, 102818 (2023). (DOI: 10.1016/j.simpat.2023.102818) (abstract)
Spontaneous formation of MoS2 nanoscrolls from flat monolayers with sulfur vacancies: a molecular dynamics investigation, RH Yang and H Ye and NZ Sun and WJ Liu, NANOSCALE, 15, 15427-15434 (2023). (DOI: 10.1039/d3nr03407k) (abstract)
The role of atomistic processes in growth of Cu-Ni metallic/bimetallic nanoparticles, E Ilker and M Konuk and M Madran and M Gökçen and I Göksal and S Durukanoglu, COMPUTATIONAL MATERIALS SCIENCE, 230, 112429 (2023). (DOI: 10.1016/j.commatsci.2023.112429) (abstract)
Self-powered H2 generation implemented by hydrazine oxidation assisting hybrid electrochemical cell, X Liu and W Sun and X Hu and JX Chen and ZH Wen, CHEMICAL ENGINEERING JOURNAL, 474, 145355 (2023). (DOI: 10.1016/j.cej.2023.145355) (abstract)
Locality in amino-acid based imidazolium ionic liquids, WB Dong and V Alizadeh and J Blasius and L Wylie and L Dick and ZJ Fan and B Kirchner, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 24678-24685 (2023). (DOI: 10.1039/d3cp02671j) (abstract)
Understanding Rapid PET Degradation via Reactive Molecular Dynamics Simulation and Kinetic Modeling, SM Ma and CL Zou and TY Chen and JA Paulson and LC Lin and BR Bakshi, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 7323-7334 (2023). (DOI: 10.1021/acs.jpca.3c03717) (abstract)
Atomistic study of hydrogen diffusion in presence of defects in bcc and fcc iron, D Smirnova and S Starikov, COMPUTATIONAL MATERIALS SCIENCE, 230, 112433 (2023). (DOI: 10.1016/j.commatsci.2023.112433) (abstract)
Block Chemistry for Accurate Modeling of Epoxy Resins, M Livraghi and S Pahi and P Nowakowski and DM Smith and CR Wick and AS Smith, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 7648-7662 (2023). (DOI: 10.1021/acs.jpcb.3c04724) (abstract)
Effect of gas cluster species on crater formation for fused silica, IV Nikolaev and PV Stishenko and VV Yakovlev and NG Korobeishchikov, JOURNAL OF NON-CRYSTALLINE SOLIDS, 619, 122590 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122590) (abstract)
Gradient network architecture design induced strain delocalization and delayed failure in metallic glass matrix composites, JC Zhang and M Zhang and XY Wang and M Li, SCRIPTA MATERIALIA, 237, 115721 (2023). (DOI: 10.1016/j.scriptamat.2023.115721) (abstract)
Mixed Ionic-Electronic Transport for PEDOT:PSS-Based Zero-Gated Organic Electrochemical Transistors Using Impedance Spectroscopy and Micro-Raman Imaging, M Romero and D Mombrú and F Pignanelli and R Faccio and AW Mombrú, ACS APPLIED ELECTRONIC MATERIALS (2023). (DOI: 10.1021/acsaelm.3c00655) (abstract)
Hydrogen retention and affecting factors in rolled tungsten: Thermal desorption spectra and molecular dynamics simulations, HY Chen and L Wang and F Peng and Q Xu and YX Xiong and SJ Zhao and K Tokunaga and ZG Wu and Y Ma and PQ Chen and LM Luo and YC Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 30522-30531 (2023). (DOI: 10.1016/j.ijhydene.2023.03.151) (abstract)
The effects of hydrogen and vacancy on the tensile deformation behavior of S3 symmetric tilt grain boundaries in pure fe, RS Wang and L Cheng and CC Yin and WJ Lou and KM Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 30930-30948 (2023). (DOI: 10.1016/j.ijhydene.2023.04.186) (abstract)
Determination of cooperatively rearranging regions in a binary glass former, T Mizuguchi and T Odagaki, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 334003 (2023). (DOI: 10.1088/1361-648X/acd50c) (abstract)
Boron nitride nanotube peapods at ultrasonic velocity impacts: a fully atomistic molecular dynamics investigation, JM De Sousa and LD Machado and CF Woellner and M Medina and PAS Autreto and DS Galvao, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 335701 (2023). (DOI: 10.1088/1361-648X/acd50b) (abstract)
Implications of phonon anisotropy on thermal conductivity of fluorite oxides, S Adnan and MM Jin and MS Bryan and ME Manley and DH Hurley and M Khafizov, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 335702 (2023). (DOI: 10.1088/1361-648X/acd5a1) (abstract)
A Reactive Molecular Dynamics Investigation of Nanoparticle Interactions in Hydrocarbon Combustion, MS Ahmad and EM Kritikos and A Giusti, COMBUSTION SCIENCE AND TECHNOLOGY, 195, 3281-3295 (2023). (DOI: 10.1080/00102202.2023.2240451) (abstract)
Mechanical behavior of reactive Al/Ni multilayers by molecular dynamics simulations, F Schwarz and R Spolenak, PHYSICAL REVIEW MATERIALS, 7, 083603 (2023). (DOI: 10.1103/PhysRevMaterials.7.083603) (abstract)
Correlated anharmonicity and dynamic disorder control carrier transport in halide perovskites, MJ Schilcher and DJ Abramovitch and MZ Mayers and LZ Tan and DR Reichman and DA Egger, PHYSICAL REVIEW MATERIALS, 7, L081601 (2023). (DOI: 10.1103/PhysRevMaterials.7.L081601) (abstract)
Compression and Ordering of Hollow Microgels in Monolayers Formed at Liquid-Liquid Interfaces, NV Bushuev and RA Gumerov and AA Rudov and II Potemkin, LANGMUIR, 39, 12420-12429 (2023). (DOI: 10.1021/acs.langmuir.3c01648) (abstract)
Investigating the Behavior of Various Lubrication Regimes under Dynamic Conditions Using Nonequilibrium Molecular Dynamics, PC Wei and P Gao and JL Yang and W Pu, LANGMUIR, 39, 12365-12383 (2023). (DOI: 10.1021/acs.langmuir.3c01468) (abstract)
High temperature viscoplastic deformation behavior of sintered nanocopper paste used in power electronics packaging: Insights from constitutive and multi-scale modelling, D Hu and C Qian and X Liu and LM Du and ZC Sun and XJ Fan and GQ Zhang and JJ Fan, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 26, 3183-3200 (2023). (DOI: 10.1016/j.jmrt.2023.08.086) (abstract)
Computational study of graphene flakes for carbon capture, S Gatica and H Aljaddani, CHEMICAL PHYSICS, 574, 112046 (2023). (DOI: 10.1016/j.chemphys.2023.112046) (abstract)
Solvation Structure and UV-Visible Absorption Spectra of the Nitrate Anion at the Air-Ice Interface by First-Principles Molecular Simulations, ML Berrens and ZK Chen and KT Chan and C Anastasio and D Donadio, ACS EARTH AND SPACE CHEMISTRY, 7, 1761-1769 (2023). (DOI: 10.1021/acsearthspacechem.3c00127) (abstract)
Atomic cluster expansion for Pt-Rh catalysts: From ab initio to the simulation of nanoclusters in few steps, YY Liang and M Mrovec and Y Lysogorskiy and M Vega-Paredes and C Scheu and R Drautz, JOURNAL OF MATERIALS RESEARCH (2023). (DOI: 10.1557/s43578-023-01123-5) (abstract)
Single-Layer and Double-Layer Filtration Materials Based on Polyvinylidene Fluoride-Co-hexafluoropropylene Nanofibers Coated on Melamine Microfibers, T Potisk and M Remskar and L Pirker and G Filipic and I Mihelic and M Jeselnik and U Coko and M Ravnik, ACS APPLIED NANO MATERIALS, 6, 15807-15819 (2023). (DOI: 10.1021/acsanm.3c02592) (abstract)
High damping and modulus of aluminum matrix composites reinforced with carbon nanotube skeleton inspired by diamond lattice, F Wang and L Li and XL Jiang and HS Tang and XL Wang and YJ Hu, COMPOSITE STRUCTURES, 323, 117451 (2023). (DOI: 10.1016/j.compstruct.2023.117451) (abstract)
Research on co-gasification of polyethylene and cellulose via reactive molecular dynamics simulation, YH Pang and XL Zhu and YB Sun and N Li and ZB Wang, JOURNAL OF THE ENERGY INSTITUTE, 111, 101382 (2023). (DOI: 10.1016/j.joei.2023.101382) (abstract)
Stress-dependent activation entropy in thermally activated cross-slip of dislocations, YF Wang and W Cai, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2222039120 (2023). (DOI: 10.1073/pnas.2222039120) (abstract)
Flexible fluid- based encapsulation platform for water-sensitive materials, B Lemaire and YH Yu and N Molinari and HC Wu and ZAH Goodwin and F Stricker and B Kozinsky and J Aizenberg, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2308804120 (2023). (DOI: 10.1073/pnas.2308804120) (abstract)
Kinetics of radiation-induced DNA double-strand breaks through coarse- grained simulations, M Micheloni and L Petrolli and G Lattanzi and R Potestio, BIOPHYSICAL JOURNAL, 122, 3314-3322 (2023). (DOI: 10.1016/j.bpj.2023.07.008) (abstract)
The thermodynamic-pathway-determined microstructure evolution of copper under shock compression, WD Ling and B Chen and ZX Zhao and KG Chen and DD Kang and JY Dai, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 381, 20220210 (2023). (DOI: 10.1098/rsta.2022.0210) (abstract)
Disentangling the effects of non-adiabatic interactions upon ion self- diffusion within warm dense hydrogen, WA Angermeier and BS Scheiner and NR Shaffer and TG White, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 381, 20230034 (2023). (DOI: 10.1098/rsta.2023.0034) (abstract)
Ductile amorphous boron nitride microribbons, MY Zhu and JZ Zhou and ZZ He and Y Zhang and H Wu and JZ Chen and YB Zhu and Y Hou and HA Wu and Y Lu, MATERIALS HORIZONS, 10, 4914-4921 (2023). (DOI: 10.1039/d3mh00845b) (abstract)
Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations, AO Atsango and T Morawietz and O Marsalek and TE Markland, JOURNAL OF CHEMICAL PHYSICS, 159, 074101 (2023). (DOI: 10.1063/5.0162066) (abstract)
Writing Into Water, N Möller and L Hecht and R Niu and B Liebchen and T Palberg, SMALL, 19 (2023). (DOI: 10.1002/smll.202303741) (abstract)
Ultrahigh Permeability at High Frequencies via A Magnetic-Heterogeneous Nanocrystallization Mechanism in an Iron-Based Amorphous Alloy, J Zhou and XS Li and XB Hou and HB Ke and XD Fan and JH Luan and HL Peng and QS Zeng and HB Lou and JG Wang and CT Liu and BL Shen and BA Sun and WH Wang and HY Bai, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202304490) (abstract)
Twist-Angle-Dependent Phonon Transport of van der Waals MoSe2 Thermoelectric Materials for the Recycling of Waste Heat, HP Xiong and XH Nie and L Zhao and S Deng and XY Song, ACS APPLIED NANO MATERIALS, 6, 15685-15696 (2023). (DOI: 10.1021/acsanm.3c02512) (abstract)
Coarse-Grained Simulation of PEO/LiTFSI Electrolytes with Assistance of Bayesian Optimization, TF Wu and P Zhang, MACROMOLECULES, 56, 6609-6617 (2023). (DOI: 10.1021/acs.macromol.3c00934) (abstract)
Simulation of Crystal Nuclei at the Liquid-Air Interface toward Morphology Control via Surface Tension, SF Ke and BY Peng and RH Wu and J Ren and YJ Zhao and QY Sheng and HY Li, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 17231-17238 (2023). (DOI: 10.1021/acs.jpcc.3c04247) (abstract)
A temperature-dependent length-scale for transferable local density potentials, RJ Szukalo and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 159, 074104 (2023). (DOI: 10.1063/5.0157815) (abstract)
Molecular dynamics simulation to reveal the transport mechanism of LiPF6 in ethylene carbonate plus dimethylcarbonate binary solvent, T Kiyobayashi and S Uchida and H Ozaki and K Kiyohara, JOURNAL OF CHEMICAL PHYSICS, 159, 074501 (2023). (DOI: 10.1063/5.0164099) (abstract)
Interfacial Properties of the Hexane plus Carbon Dioxide plus Brine System in the Presence of Hydrophilic Silica, RH Cui and AKN Nair and MFAC Ruslan and YF Yang and SY Sun, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2023). (DOI: 10.1021/acs.iecr.3c01413) (abstract)
Nanomechanical Modeling of the Bending Response of Silicon Nanowires, SZ Pakzad and MN Esfahani and Z Tasdemir and N Wollschlager and TT Li and XF Li and M Yilmaz and Y Leblebici and BE Alaca, ACS APPLIED NANO MATERIALS, 6, 15465-15478 (2023). (DOI: 10.1021/acsanm.3c02077) (abstract)
Accelerated Design of Ultra-High-Performance Aramid Copolymers via a High-Throughput Screening Approach, H Yoo and RM Muthoka and XY Zhang and Y Lee, ACS APPLIED MATERIALS & INTERFACES (2023). (DOI: 10.1021/acsami.3c06195) (abstract)
Cationic-group-functionalized electrocatalysts enable stable acidic CO2 electrolysis, MY Fan and JE Huang and RK Miao and Y Mao and PF Ou and F Li and XY Li and YF Cao and ZS Zhang and JQ Zhang and Y Yan and A Ozden and WY Ni and Y Wang and Y Zhao and Z Chen and B Khatir and CP O'Brien and Y Xu and YC Xiao and GIN Waterhouse and K Golovin and ZY Wang and EH Sargent and D Sinton, NATURE CATALYSIS, 6, 763-772 (2023). (DOI: 10.1038/s41929-023-01003-5) (abstract)
Strong and ductile nanoscale Ti-1Fe dual-phase alloy via deformation twinning, C Liu and JA Chen and YF Wang and WW Ding and QY Tao and G Chen and W Cai and ML Qin and XH Qu, SCRIPTA MATERIALIA, 237, 115720 (2023). (DOI: 10.1016/j.scriptamat.2023.115720) (abstract)
Prediction of potential energy profiles of molecular dynamic simulation by graph convolutional networks, K Noda and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 229, 112448 (2023). (DOI: 10.1016/j.commatsci.2023.112448) (abstract)
Athermal evolution of nanocrystalline tungsten driven by irradiation, PW Ma and DR Mason and S Van Boxel and SL Dudarev, JOURNAL OF NUCLEAR MATERIALS, 586, 154662 (2023). (DOI: 10.1016/j.jnucmat.2023.154662) (abstract)
Unlocking the chemical space in anti-perovskite conductors by incorporating anion rotation dynamics, CH Guan and Y Yang and RX Ouyang and HR Jing and JQ Yan and GY Li and HA Duan and H Zhu, ENERGY STORAGE MATERIALS, 62, 102936 (2023). (DOI: 10.1016/j.ensm.2023.102936) (abstract)
Confinement-Induced Diffusive Sound Transport in Nanoscale Fluidic Channels, H Holey and P Gumbsch and L Pastewka, PHYSICAL REVIEW LETTERS, 131, 084001 (2023). (DOI: 10.1103/PhysRevLett.131.084001) (abstract)
Structure and dynamics of Fe90Si3O7 liquids close to Earth's liquid core conditions, L Tang and C Zhang and Y Sun and KM Ho and RM Wentzcovitch and CZ Wang, PHYSICAL REVIEW B, 108, 064104 (2023). (DOI: 10.1103/PhysRevB.108.064104) (abstract)
Bending stiffness collapse, buckling, topological bands of freestanding twisted bilayer graphene, J Wang and A Khosravi and A Silva and M Fabrizio and A Vanossi and E Tosatti, PHYSICAL REVIEW B, 108, L081407 (2023). (DOI: 10.1103/PhysRevB.108.L081407) (abstract)
Elastic properties and anisotropic effects on waves propagation of zinc-ferrite spinel systems as a function of pressure, OA Restrepo and O Arnache and J Restrepo and CS Becquart, SOLID STATE COMMUNICATIONS, 372, 115312 (2023). (DOI: 10.1016/j.ssc.2023.115312) (abstract)
A coarse-grained molecular dynamics study on the mechanical behavior of carbon nanotubes reinforced vulcanized natural rubber composites, JZ Cui and FL Zeng and YS Wang, POLYMER COMPOSITES, 44, 7752-7767 (2023). (DOI: 10.1002/pc.27662) (abstract)
Anion-based regulating mechanism of structural and diffusive property of ionic liquids, M Wang and YL Wang and T Zhang and Y Xia and HY He, AICHE JOURNAL, e18222 (2023). (DOI: 10.1002/aic.18222) (abstract)
Transient of flow regimes and slip boundary analysis of water and gas in nano clay pores, Y Bi and XT Jia and YZ Hao and X Du and DT Lu, MOLECULAR SIMULATION (2023). (DOI: 10.1080/08927022.2023.2246578) (abstract)
Inter-granular and Intra-granular Crack Behavior in Mg Bicrystal of 12_10 Symmetric Tilt Grain Boundary: LEFM Prediction and Atomic Simulation, JP Ma and L Yuan and ZJ Zhang and MY Zheng and DB Shan and B Guo, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 54, 4315-4331 (2023). (DOI: 10.1007/s11661-023-07166-x) (abstract)
Molecular simulations of transport properties of polar hydrofluoroethers: Force field development, fractional Stokes-Einstein and free volume relations, A Aminian and V Vins, JOURNAL OF MOLECULAR LIQUIDS, 389, 122847 (2023). (DOI: 10.1016/j.molliq.2023.122847) (abstract)
Origins of Charge Mobility Decreasing from Stretching-Releasing Cycles in Polymer Semiconductors, X Chen and K Li and BZ Min and ZB Li and L Duan and HY Li and SZ Li, MACROMOLECULES, 56, 7078-7085 (2023). (DOI: 10.1021/acs.macromol.3c01071) (abstract)
Modular Functionalization of Metal-Organic Frameworks for Nitrogen Recovery from Fresh Urine, L Guo and Y Zhang and S Osella and SM Webb and XJ Yang and W III Goddard and MR Hoffmann, ANGEWANDTE CHEMIE- INTERNATIONAL EDITION, 62 (2023). (DOI: 10.1002/anie.202309258) (abstract)
Local Rearrangement in Adsorption Layers of Nanoconfined Ethane, F Simeski and JY Wu and S Hu and TT Tsotsis and K Jessen and M Ihme, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 17290-17297 (2023). (DOI: 10.1021/acs.jpcc.3c04869) (abstract)
Supramolecular reinforcement drastically enhances thermal conductivity of interpenetrated covalent organic frameworks, S Thakur and A Giri, JOURNAL OF MATERIALS CHEMISTRY A, 11, 18660-18667 (2023). (DOI: 10.1039/d3ta04161a) (abstract)
Effect of Characteristics of Polymer Microgel Catalysts on the Efficiency of Interfacial Catalysis, MV Anakhov and RA Gumerov and II Potemkin, POLYMER SCIENCE SERIES C, 65, 101-112 (2023). (DOI: 10.1134/S1811238223700273) (abstract)
History and Perspectives of Atomistic Simulation of Polysaccharides, VI Deshchenya and ND Kondratyuk, POLYMER SCIENCE SERIES C, 65, 83-100 (2023). (DOI: 10.1134/S1811238223700285) (abstract)
Geometric Features of Structuring of Amphiphilic Macromolecules on the Surface of a Spherical Nanoparticle, DA Mitkovskiy and AA Lazutin and AS Ushakova and AL Talis and VV Vasilevskaya, POLYMER SCIENCE SERIES C, 65, 3-10 (2023). (DOI: 10.1134/S1811238223700297) (abstract)
Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten, XR Zheng and XS Kong and XL Li and XY Li and Y Zhang and YC Xu and XB Wu and CS Liu, COMPUTATIONAL MATERIALS SCIENCE, 229, 112446 (2023). (DOI: 10.1016/j.commatsci.2023.112446) (abstract)
Graphyne-based membrane as a promising candidate for Li-Battery electrodes protection: Insight from atomistic simulations, M Lemaalem and N Khossossi and G Bouder and P Dey and P Carbonnière, JOURNAL OF POWER SOURCES, 581, 233482 (2023). (DOI: 10.1016/j.jpowsour.2023.233482) (abstract)
Rheological properties of Mg2SiO4 glass: A molecular dynamics study, V Delbecq and P Carrez and P Cordier, JOURNAL OF NON-CRYSTALLINE SOLIDS, 619, 122572 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122572) (abstract)
Janus magnetoelastic membrane swimmers, Y Xiong and H Yuan and MO de la Cruz, SOFT MATTER, 19, 6721-6730 (2023). (DOI: 10.1039/d3sm00788j) (abstract)
Atomic Insight into the Oxidation Mechanism of a Core-Shell Aluminum Nanoparticle: Atomic Diffusion or Micro-Explosion?, B Wu and XX Wang and YB Zhu and HW Wu and AM He and HA Wu and P Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 16781-16791 (2023). (DOI: 10.1021/acs.jpcc.3c02577) (abstract)
Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent, IB Magdau and DJ Arismendi-Arrieta and HE Smith and CP Grey and K Hermansson and G Csányi, NPJ COMPUTATIONAL MATERIALS, 9, 146 (2023). (DOI: 10.1038/s41524-023-01100-w) (abstract)
DMFF: An Open-Source Automatic Differentiable Platform for Molecular Force Field Development and Molecular Dynamics Simulation, XY Wang and JC Li and L Yang and FY Chen and YZ Wang and JH Chang and JM Chen and W Feng and LF Zhang and K Yu, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5897-5909 (2023). (DOI: 10.1021/acs.jctc.2c01297) (abstract)
DNA-protamine condensates under low salt conditions: molecular dynamics simulation with a simple coarse-grained model focusing on electrostatic interactions, YH Jang and E Raspaud and Y Lansac, NANOSCALE ADVANCES, 5, 4798-4808 (2023). (DOI: 10.1039/d2na00847e) (abstract)
Molecular dynamics study on the thermal conductivity and ballistic resistance of twisted graphene, WF Sun and SJ Xue and J Jiang, COMPUTATIONAL MATERIALS SCIENCE, 229, 112436 (2023). (DOI: 10.1016/j.commatsci.2023.112436) (abstract)
Room temperature plasticity in amorphous SiO2 and amorphous Al2O3: A computational and topological study, JH Zhang and EJ Frankberg and J Kalikka and A Kuronen, ACTA MATERIALIA, 259, 119223 (2023). (DOI: 10.1016/j.actamat.2023.119223) (abstract)
Molecular dynamics study on the thermal decomposition of 1,3,5-trini- tro-1,3,5-triazinane (RDX) catalyzed by aluminum nanoparticles with different contents, FQ Xiong and RX Xu and HQ Nie and QL Yan and YX Wu and J Liu and JY Chen and YL Sun, MATERIALS TODAY COMMUNICATIONS, 36, 106882 (2023). (DOI: 10.1016/j.mtcomm.2023.106882) (abstract)
Microstructure of PyC dominates interfacial shear failure in SiCf/SiC composites: From localized sliding to uniform plasticity, Y Wang and Y Ma and RX Zheng and L Li and YL Chen and B Ding, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 174, 107742 (2023). (DOI: 10.1016/j.compositesa.2023.107742) (abstract)
A multi-scale study on the effect of interfacial microstructure on interfacial strength and fracture behaviour in Fe/Ni bonded interfaces, S Liu and S Nambu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 884, 145567 (2023). (DOI: 10.1016/j.msea.2023.145567) (abstract)
Toward efficient electrodes for a high-performance fast-charge Li-ion battery: molecular dynamics simulation and DFT calculations, A Zaboli and H Raissi and H Hashemzadeh and F Farzad, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 23937-23953 (2023). (DOI: 10.1039/d2cp06020e) (abstract)
The formation mechanism of the precursor film in high temperature molten metal systems: insight into structural disjoining pressure, YR Zhao and M Shibahara and XY Fan and WH Zhang and C Liu and JM Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 23909-23922 (2023). (DOI: 10.1039/d3cp02192k) (abstract)
A hybrid off-lattice kinetic Monte Carlo/molecular dynamics method for amorphous thin film growth, S Ntioudis and JP Ewen and D Dini and CH Turner, COMPUTATIONAL MATERIALS SCIENCE, 229, 112421 (2023). (DOI: 10.1016/j.commatsci.2023.112421) (abstract)
Molecular dynamics modeling of thermodiffusion in solids with charged defects using uranium dioxide as the case study, G Bareigts and S Maillard and JM Simon, CHEMICAL ENGINEERING SCIENCE, 281, 119141 (2023). (DOI: 10.1016/j.ces.2023.119141) (abstract)
Influence of shell thickness on the thermal stability and melting-like behavior of Al@Fe core-shell nanoparticles from atomistic simulations: a structural and dynamic description, G Cuba-Supanta and MZ Pinto-Vergara and EH Morales and MHR Peña and J Rojas-Tapia, JOURNAL OF PHYSICS- CONDENSED MATTER, 35, 325403 (2023). (DOI: 10.1088/1361-648X/acd31a) (abstract)
Molecular Dynamics Simulation Study on Self-Assembly of Polymer-Grafted Nanocrystals: From Isotropic Cores to Anisotropic Cores, C Yu and HX Guo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1625-1635 (2023). (DOI: 10.1021/acs.jctc.3c00551) (abstract)
Circumventing the phonon bottleneck by multiphonon-mediated hot exciton cooling at the nanoscale, D Jasrasaria and E Rabani, NPJ COMPUTATIONAL MATERIALS, 9, 145 (2023). (DOI: 10.1038/s41524-023-01102-8) (abstract)
Insight into the shell-dependent sintering behavior of Cu-Ag core-shell nanoparticle from molecular dynamics simulation, ZH Zhang and SZ Li and Y Liu, JOURNAL OF MATERIALS SCIENCE, 58, 13059-13079 (2023). (DOI: 10.1007/s10853-023-08763-2) (abstract)
Lifetime Optimization of Amorphous Silicon Thin-Film Anodes for Lithium-Ion Batteries, L Chai and XY Wang and CJ Bi and B Su and C Zhang and XG Li and WD Xue, ACS APPLIED ENERGY MATERIALS, 6, 8388-8396 (2023). (DOI: 10.1021/acsaem.3c01127) (abstract)
Solvent Dependency of Catalyst-Substrate Aggregation Through π-π Stacking in Photoredox Catalysis, L Wylie and JP Barham and B Kirchner, CHEMPHYSCHEM, 24 (2023). (DOI: 10.1002/cphc.202300470) (abstract)
Why Dissolving Salt in Water Decreases Its Dielectric Permittivity, CY Zhang and SW Yue and AZ Panagiotopoulos and ML Klein and XF Wu, PHYSICAL REVIEW LETTERS, 131, 076801 (2023). (DOI: 10.1103/PhysRevLett.131.076801) (abstract)
Local structural ordering determines the mechanical damage tolerance of amorphous grain boundary complexions, P Garg and TJ Rupert, SCRIPTA MATERIALIA, 237, 115712 (2023). (DOI: 10.1016/j.scriptamat.2023.115712) (abstract)
A multi-timescale model predicts the spherical-to-cubic morphology crossover of magnetron-sputtered niobium nanoparticles, P Pleskunov and T Kosutová and M Protsak and M Tosca and K Biliak and D Nikitin and Z Krtous and J Hanus and J Houska and M Cieslar and S Ali-Ogly and P Kus and O Kylian and A Choukourov, APPLIED SURFACE SCIENCE, 639, 158235 (2023). (DOI: 10.1016/j.apsusc.2023.158235) (abstract)
Structural organization of phase-separated bioactive glasses and the clustering of Si, P, B, Na and F atoms investigated by solid-state NMR and Monte Carlo simulations, A Gaddam and G Tricot and P Golebiewski and HR Fernandes and R Buczynski and JMF Ferreira and H Eckert, ACTA MATERIALIA, 259, 119203 (2023). (DOI: 10.1016/j.actamat.2023.119203) (abstract)
Selectivity and permeability of gas separation in SILMs: Effect of collapsed structure, XS Meng and TM Fang and GH Zhou and SJ Liu and XM Liu, JOURNAL OF MOLECULAR LIQUIDS, 388, 122834 (2023). (DOI: 10.1016/j.molliq.2023.122834) (abstract)
Molecular dynamics simulation of the effect of supersonic fine particle bombardment on the mechanical behaviour of ?-TiAl alloy: The effect of grain size, H Cao and ZL Yu and BC Zhou and HY Li and ZT Guo and JQ Wang and WL Yang and RC Feng, VACUUM, 217, 112498 (2023). (DOI: 10.1016/j.vacuum.2023.112498) (abstract)
Spectral analysis of heat flux across a nanostructured solid diamond- liquid water interface: A nonequilibrium molecular dynamics study, JE Min and ZX Guo, THERMAL SCIENCE AND ENGINEERING PROGRESS, 44, 102068 (2023). (DOI: 10.1016/j.tsep.2023.102068) (abstract)
Understanding polymer-porous solid interactions based on small gas molecule adsorption behavior, T Ren and CY Wang and RJ Huang and CT Deng and YA Xu and A Majumder and J Ra and K Shen and JM Vohs and JJD Pablo and RJ Gorte and DY Lee, CHEMICAL ENGINEERING JOURNAL, 473, 145220 (2023). (DOI: 10.1016/j.cej.2023.145220) (abstract)
Temperature-Dependent Density and Viscosity Prediction for Hydrocarbons: Machine Learning and Molecular Dynamics Simulations, P Panwar and QP Yang and A Martini, JOURNAL OF CHEMICAL INFORMATION AND MODELING (2023). (DOI: 10.1021/acs.jcim.3c00231) (abstract)
Phonon mechanism of angle-dependent superlubricity between black phosphorus layers, Y Dong and WB Hui and ZY Rui and YS Ding and FM Lian and Y Tao, NANOSCALE, 15, 14122-14130 (2023). (DOI: 10.1039/d3nr01867a) (abstract)
The effects of defects on the transport mechanisms of lithium ions in organic ionic plastic crystals, H Park and C Bin Park and BJ Sung, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 23058-23068 (2023). (DOI: 10.1039/d3cp02088f) (abstract)
Crystal-to-glass transition in multicomponent alloys under high strain rates, ZK Zhou and ZF Guo and WL Johnson and M Li, ACTA MATERIALIA, 258, 119233 (2023). (DOI: 10.1016/j.actamat.2023.119233) (abstract)
Molecular Dynamics Simulations of Selected Amorphous Stilbenoids and Their Amorphous Solid Dispersions with Poly (Vinylpyrrolidone), A Pajzderska and MA Gonzalez, JOURNAL OF PHARMACEUTICAL SCIENCES, 112, 2444-2452 (2023). (DOI: 10.1016/j.xphs.2023.03.013) (abstract)
Orientation effect on twin formation mechanisms of tungsten under uniaxial tension/compression, YC Li and HX Xie and D Zhen, MATERIALS TODAY COMMUNICATIONS, 36, 106790 (2023). (DOI: 10.1016/j.mtcomm.2023.106790) (abstract)
Dynamics of polymer chains confined to a periodic cylinder: molecular dynamics simulation vs. Lifson-Jackson formula, JX Wu and ZY Yang and XO Cai and LX Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 24395-24405 (2023). (DOI: 10.1039/d3cp02276e) (abstract)
Proton transport through interfaces in nanophase-separation of hydrated aquivion membrane: Molecular dynamics simulation approach, M Bazaid and Y Huang and WA III Goddard and SS Jang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 676, 132187 (2023). (DOI: 10.1016/j.colsurfa.2023.132187) (abstract)
Graphene nanospheres and their mechanical and tribological responses, L Van Sang, TRIBOLOGY INTERNATIONAL, 188, 108853 (2023). (DOI: 10.1016/j.triboint.2023.108853) (abstract)
Escape dynamics of a self-propelled nanorod from circular confinements with narrow openings, P Kumar and R Chakrabarti, SOFT MATTER, 19, 6743-6753 (2023). (DOI: 10.1039/d3sm00723e) (abstract)
Graph neural networks classify molecular geometry and design novel order parameters of crystal and liquid, S Ishiai and K Endo and K Yasuoka, JOURNAL OF CHEMICAL PHYSICS, 159, 064103 (2023). (DOI: 10.1063/5.0156203) (abstract)
Local structure, thermodynamics, and melting of boron phosphide at high pressures by deep learning-driven ab initio simulations, NM Chtchelkatchev and RE Ryltsev and MV Magnitskaya and SM Gorbunov and KA Cherednichenko and VL Solozhenko and VV Brazhkin, JOURNAL OF CHEMICAL PHYSICS, 159, 064507 (2023). (DOI: 10.1063/5.0165948) (abstract)
High-Accuracy Machine-Learned Interatomic Potentials for the Phase Change Material Ge3Sb6Te5, W Yu and ZF Zhang and XH Wan and JH Su and QZ Gui and HL Guo and HX Zhong and J Robertson and YZ Guo, CHEMISTRY OF MATERIALS, 35, 6651-6658 (2023). (DOI: 10.1021/acs.chemmater.3c00524) (abstract)
Dynamic behavior and thermoelastic damping of circular single-layered black phosphorus-based mass sensor, YQ Zhang and ZB Li and F Xu, ACTA MECHANICA, 234, 5477-5489 (2023). (DOI: 10.1007/s00707-023-03681-5) (abstract)
Study of the Structural Changes and Internal Activator Transport Behavior after Activation of Aluminum-Based Flameless Ration Heaters: Experimental and Molecular Dynamics Simulations, K Si and CX Liu and DQ Zhang and JJ Fang and H Yin and CJ Zhang, ACS OMEGA (2023). (DOI: 10.1021/acsomega.3c02057) (abstract)
Multislip-enabled morphing of all-inorganic perovskites, XC Li and Y Meng and WP Li and J Zhang and CQ Dang and HY Wang and SW Hung and R Fan and FR Chen and SJ Zhao and JC Ho and Y Lu, NATURE MATERIALS, 22, 1175-+ (2023). (DOI: 10.1038/s41563-023-01631-z) (abstract)
Strain enhances the activity of molecular electrocatalysts via carbon nanotube supports, JJ Su and CB Musgrave and Y Song and LB Huang and Y Liu and G Li and YE Xin and P Xiong and MMJ Li and HR Wu and MH Zhu and HM Chen and JY Zhang and HC Shen and BZ Tang and M Robert and W III Goddard and RQ Ye, NATURE CATALYSIS, 6, 818-828 (2023). (DOI: 10.1038/s41929-023-01005-3) (abstract)
Using limited neural networks to assess relative mechanistic influence on shock heating in granular solids, BW Hamilton and TC Germann, PHYSICAL REVIEW MATERIALS, 7, 085601 (2023). (DOI: 10.1103/PhysRevMaterials.7.085601) (abstract)
Atomistic approach to the strain field in finite-sized heterostructures, TO Cheche, COMPUTER PHYSICS COMMUNICATIONS, 292, 108867 (2023). (DOI: 10.1016/j.cpc.2023.108867) (abstract)
Theoretical investigation on energy absorption of single-layer graphene under ballistic impact, XL Li and JG Guo, THIN-WALLED STRUCTURES, 191, 111069 (2023). (DOI: 10.1016/j.tws.2023.111069) (abstract)
Tribochemistry and frictional properties of octene molecules confined between iron oxide surfaces, PJ Wang and FL Duan, TRIBOLOGY INTERNATIONAL, 188, 108865 (2023). (DOI: 10.1016/j.triboint.2023.108865) (abstract)
Review of effects of zero-carbon fuel ammonia addition on soot formation in combustion, C Chen and D Liu, RENEWABLE & SUSTAINABLE ENERGY REVIEWS, 185, 113640 (2023). (DOI: 10.1016/j.rser.2023.113640) (abstract)
An optimized growth model for Fe/Pt heteroepitaxy by computational and structural studies, D Karfaridis and S Giaremis and T Kehagias and J Kioseoglou and ET Papaioannou and G Vourlias, JOURNAL OF APPLIED PHYSICS, 134, 065301 (2023). (DOI: 10.1063/5.0152484) (abstract)
Probing the elastic response of lipid bilayers and nanovesicles to leaflet tensions via volume per lipid, MF Zamaletdinov and MS Miettinen and R Lipowsky, SOFT MATTER, 19, 6929-6944 (2023). (DOI: 10.1039/d3sm00351e) (abstract)
Computational approach for structure generation of anisotropic particles (CASGAP) with targeted distributions of particle design and orientational order, N Gupta and A Jayaraman, NANOSCALE, 15, 14958-14970 (2023). (DOI: 10.1039/d3nr02425c) (abstract)
Water purification modeling by functionalized hourglass-shape multilayer nano-channel, Z Rahimi and T Koslowski and A Lohrasebi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 125, 108599 (2023). (DOI: 10.1016/j.jmgm.2023.108599) (abstract)
Enhanced thermal conductivity in Ag-H2O nanofluids by nanoparticles of different shapes: Insights from molecular dynamics simulation, RH Zhang and S Qing and XH Zhang and ZM Luo and YQ Liu, JOURNAL OF MOLECULAR LIQUIDS, 388, 122750 (2023). (DOI: 10.1016/j.molliq.2023.122750) (abstract)
Selective Chirality Transfer to the Bis(trifluoromethylsulfonyl)imide Anion of an Ionic Liquid, J Blasius and B Kirchner, CHEMISTRY-A EUROPEAN JOURNAL, 29 (2023). (DOI: 10.1002/chem.202301239) (abstract)
Densities, viscosities, and diffusivities of loaded and unloaded aqueous CO2/H2S/MDEA mixtures: A molecular dynamics simulation study, HM Polat and C van der Geest and F de Meyer and C Houriez and TJH Vlugt and OA Moultos, FLUID PHASE EQUILIBRIA, 575, 113913 (2023). (DOI: 10.1016/j.fluid.2023.113913) (abstract)
Insights into factors that affect non-Arrhenius migration of a simulated incoherent S3 grain boundary, A Verma and OK Johnson and GB Thompson and I Chesser and S Ogata and ER Homer, ACTA MATERIALIA, 258, 119210 (2023). (DOI: 10.1016/j.actamat.2023.119210) (abstract)
Molecular Dynamic Simulations of Deformation Mechanisms for FeMnCoCrNi High-Entropy Alloy Bicrystal Micropillars, HF Zhang and HL Yan and F Fang and N Jia, ACTA METALLURGICA SINICA, 59, 1051-1064 (2023). (DOI: 10.11900/0412.1961.2021.00517) (abstract)
Tuning Elastic Properties of Metallic Nanoparticles by Shape Controlling: From Atomistic to Continuous Models, M Erbì and H Amara and R Gatti, SMALL, 19 (2023). (DOI: 10.1002/smll.202302116) (abstract)
Superoleophilic conjugated microporous polymer nano-surfactants for realizing unprecedented fast recovery of volatile organic compounds, L Shen and W Liu and YQ Lu and CY Fang and S Zhang, MATERIALS HORIZONS, 10, 4562-4570 (2023). (DOI: 10.1039/d3mh00798g) (abstract)
Cross-Linking Behavior and Effect on Dielectric Characteristics of Benzocyclobutene-Based Polycarbosiloxanes, WJ Fan and YP Du and ZW Yuan and PX Zhang and WX Fu, MACROMOLECULES, 56, 6482-6491 (2023). (DOI: 10.1021/acs.macromol.3c00784) (abstract)
Effect of Pyramidal Plane II Twinning in Tensile Deformation on Tensile-Compression Yield Asymmetry in Three Orthogonal Directions of Mg Alloy, XH Zhang and JQ Li and Y Shi and HY Yue and Q Chen, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2023). (DOI: 10.1007/s11665-023-08588-9) (abstract)
A systematic molecular dynamics study of the thermal conductivities of polyetherimide/graphene nanocomposites using response surface methodology, M Mansourian-Tabaei and S Jiang and H Alkhateb and AM Lopez and A Al-Ostaz and S Nouranian, POLYMER COMPOSITES, 44, 7557-7570 (2023). (DOI: 10.1002/pc.27645) (abstract)
The influence of force fields on the structure and dynamics of water confined in ZIF-8 from atomistic simulations, J Wang and SJ Xie, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp02075d) (abstract)
Nanoadditives induced enhancement of thermal energy storage properties of molten salt: Insights from experiments and molecular dynamics simulations, L Cui and QS Yu and C Huang and YR Zhang and Y Wang and GS Wei and XZ Du, JOURNAL OF ENERGY STORAGE, 72, 108612 (2023). (DOI: 10.1016/j.est.2023.108612) (abstract)
Indirect Exchange Interaction Leads to Large Lattice Contribution to Magnetocaloric Entropy Change, L Patra and BL Liao, PHYSICAL REVIEW LETTERS, 131, 066703 (2023). (DOI: 10.1103/PhysRevLett.131.066703) (abstract)
Hexagonal boron-carbon fullerene heterostructures; Stable two- dimensional semiconductors with remarkable stiffness, low thermal conductivity and flat bands, B Mortazavi and Y Rémond and HY Fang and T Rabczuk and XY Zhuang, MATERIALS TODAY COMMUNICATIONS, 36, 106856 (2023). (DOI: 10.1016/j.mtcomm.2023.106856) (abstract)
High-temperature active oxidation of nanocrystalline silicon-carbide: A reactive force-field molecular dynamics study, L Capaldi and F Sansoz, ACTA MATERIALIA, 258, 119229 (2023). (DOI: 10.1016/j.actamat.2023.119229) (abstract)
Atomic mechanisms of long-term pyrolysis and gas production in cellulose-oil composite for transformer insulation, GH Qu and ST Li, APPLIED ENERGY, 350, 121695 (2023). (DOI: 10.1016/j.apenergy.2023.121695) (abstract)
Collisional-energy-cascade model for nonthermal velocity distributions of neutral atoms in plasmas, K Fujii, PHYSICAL REVIEW E, 108, 025204 (2023). (DOI: 10.1103/PhysRevE.108.025204) (abstract)
Revealing shear-coupled migration mechanism of a mixed tilt-twist grain boundary at atomic scale, ZW Fang and BY Li and SS Tan and ST Mao and GF Wang, ACTA MATERIALIA, 258, 119237 (2023). (DOI: 10.1016/j.actamat.2023.119237) (abstract)
Atomic insights into thickness-dependent deformation mechanism and mechanical properties of Ag/PMMA ultra-thin nanofilms, GJ Lin and WP Gao and PW Chen and WF Sun and SA Chizhik and AA Makhaniok and GB Melnikova and TA Kuznetsova, NANOSCALE ADVANCES, 5, 4934-4949 (2023). (DOI: 10.1039/d3na00295k) (abstract)
Nonfluorinated Antisolvents for Ultrastable Potassium-Ion Batteries, J Wen and HW Fu and DW Zhang and XM Ma and LC Wu and L Fan and XZ Yu and J Zhou and BA Lu, ACS NANO, 17, 16135-16146 (2023). (DOI: 10.1021/acsnano.3c05165) (abstract)
Ab Initio-Derived Force Field for Amorphous Silica Interfaces for Use in Molecular Dynamics Simulations, HS Senanayake and PN Wimalasiri and SM Godahewa and WH Thompson and JA Greathouse, JOURNAL OF PHYSICAL CHEMISTRY C (2023). (DOI: 10.1021/acs.jpcc.3c02270) (abstract)
Generalized Lagrangian heterogeneous multiscale modelling of complex fluids, N Moreno and M Ellero, JOURNAL OF FLUID MECHANICS, 969, A2 (2023). (DOI: 10.1017/jfm.2023.540) (abstract)
Universal radiation tolerant semiconductor, A Azarov and JG Fernández and JL Zhao and F Djurabekova and H He and R He and O Prytz and L Vines and U Bektas and P Chekhonin and N Klingner and G Hlawacek and A Kuznetsov, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-40588-0) (abstract)
Tribological performance and lubrication mechanism of carbon nitride nanosheets as novel and high-efficiency additives for water lubrication, WW Tang and Z Zhang and CJ Li and HD Liu and YF Li and W Zhu and LC Bai, JOURNAL OF MOLECULAR LIQUIDS, 388, 122721 (2023). (DOI: 10.1016/j.molliq.2023.122721) (abstract)
Heat transfer characteristics in nanochannels with rough walls based on capillary flow: A molecular dynamics study, SN Meng and LQ Zhang and XT Ma and Q Cao and BC Wang and H Gong and Z Cui, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 147, 106983 (2023). (DOI: 10.1016/j.icheatmasstransfer.2023.106983) (abstract)
An atomistic model of aged asphalt guided by the oxidation chemistry of benzylic carbon with application to asphalt rejuvenated with a triglyceride, QH Chang and EAO Iii and S Ghos and M Zaman and LL Huang and XR Wu, CONSTRUCTION AND BUILDING MATERIALS, 400, 132743 (2023). (DOI: 10.1016/j.conbuildmat.2023.132743) (abstract)
Modulating grain boundary-mediated plasticity of high-entropy alloys via chemo-mechanical coupling, XT Li and XZ Tang and YF Guo and HY Li and Y Fan, ACTA MATERIALIA, 258, 119228 (2023). (DOI: 10.1016/j.actamat.2023.119228) (abstract)
Viscosity mechanism of perfluorosulfonic acid-based materials and their application in proton exchange membrane fuel cells, C Feng and J Zheng and Y Wang and CM Zhang and PW Ming, APPLIED MATERIALS TODAY, 34, 101896 (2023). (DOI: 10.1016/j.apmt.2023.101896) (abstract)
Effect of five typical vacancy defects on the tribological behaviors of MoS2 sheet: A molecular dynamics study, BY Wei and N Kong and SL Hu and J Zhang and HT Zhu and DS Li, APPLIED SURFACE SCIENCE, 639, 158175 (2023). (DOI: 10.1016/j.apsusc.2023.158175) (abstract)
FCC-BCC phase transformation induced simultaneous enhancement of tensile strength and ductility at high strain rate in high-entropy alloy, YC Wu and JL Shao, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103730 (2023). (DOI: 10.1016/j.ijplas.2023.103730) (abstract)
Structural morphology and surface recrystallization properties of GaN nanoparticles with different sizes during sintering, LL Liu and TH Gao and Y Gao and YT Liu and Q Chen and YC Liang and Q Xie and QQ Xiao, CERAMICS INTERNATIONAL, 49, 32292-32300 (2023). (DOI: 10.1016/j.ceramint.2023.07.205) (abstract)
Quantification of Interface Interaction between Fe and Fe x C y via ReaxFF, K Lu and YR He and YW Zhou and WP Guo and Y Yang and YW Li and XD Wen, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 15839-15851 (2023). (DOI: 10.1021/acs.jpcc.3c03762) (abstract)
Investigation of Effect of Platinum Nanoparticle Shape on Oxygen Transport in PEMFC Catalyst Layer Using Molecular Dynamics Simulation, D Kim and J Lim and JH Lee and J Choi and SH Kwon and SD Yim and YJ Sohn and SG Lee, ACS OMEGA, 8, 31801-31810 (2023). (DOI: 10.1021/acsomega.3c02886) (abstract)
Synergism of Surfactant Mixture in Lowering Vapor-Liquid Interfacial Tension, CS Chen and HG Zhang and XR Zhang, LANGMUIR, 39, 11828-11838 (2023). (DOI: 10.1021/acs.langmuir.3c01565) (abstract)
Self-Assembled Nanostructures in Aprotic Ionic Liquids Facilitate Charge Transport at Elevated Pressure, BB Yao and M Paluch and J Paturej and S McLaughlin and A McGrogan and M Swadzba-Kwasny and J Shen and B Ruta and M Rosenthal and JL Liu and D Kruk and Z Wojnarowska, ACS APPLIED MATERIALS & INTERFACES (2023). (DOI: 10.1021/acsami.3c08606) (abstract)
The evolution of solvation symmetry and composition in Zn halide aqueous solutions from dilute to extreme concentrations, D Dhakal and DM Driscoll and N Govind and AG Stack and N Rampal and G Schenter and CJ Mundy and TT Fister and JL Fulton and M Balasubramanian and GT Seidler, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp01559a) (abstract)
Dynamics of chromosome organization in a minimal bacterial cell, BR Gilbert and ZR Thornburg and TA Brier and JA Stevens and F Grünewald and JE Stone and SJ Marrink and Z Luthey-Schulten, FRONTIERS IN CELL AND DEVELOPMENTAL BIOLOGY, 11, 1214962 (2023). (DOI: 10.3389/fcell.2023.1214962) (abstract)
Phase Behavior and Liquid Crystalline Ordering of 2Catenated Molecular Systems, XT Xie and L Wu and H Sun and XZ Yan and XY Zhu, MACROMOLECULES, 56, 6189-6198 (2023). (DOI: 10.1021/acs.macromol.3c00186) (abstract)
High-Throughput Prediction of Thermodynamic Stabilities of Dopant- Defect Clusters at Misfit Dislocations in Perovskite Oxide Heterostructures, C Marzano and PP Dholabhai, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 15988-15999 (2023). (DOI: 10.1021/acs.jpcc.3c02367) (abstract)
Sputtering Behavior of P3HT under Low-Energy Monoatomic Projectile Bombardment: Insights from Molecular Dynamics Simulations, S Louerdi and T Mouhib and M Kanski and Z Postawa, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 15785-15796 (2023). (DOI: 10.1021/acs.jpcc.3c03203) (abstract)
Effects of surfactant adsorption on the wettability and friction of biomimetic surfaces, E Weiand and F Rodriguez-Ropero and Y Roiter and PH Koenig and S Angioletti-Uberti and D Dini and JP Ewen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 21916-21934 (2023). (DOI: 10.1039/d3cp02546b) (abstract)
Semi-supervised generative approach to chemical disorder: application to point-defect formation in uranium-plutonium mixed oxides, MJ Karcz and L Messina and E Kawasaki and S Rajaonson and D Bathellier and M Nastar and T Schuler and E Bourasseau, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp02790b) (abstract)
Dynamics of Motility-Induced Clusters: Coarsening beyond Ostwald Ripening, CB Caporusso and LF Cugliandolo and P Digregorio and G Gonnella and D Levis and A Suma, PHYSICAL REVIEW LETTERS, 131, 068201 (2023). (DOI: 10.1103/PhysRevLett.131.068201) (abstract)
Tuning the reactivity of Ni/MoS2 membrane for efficient methane pyrolysis and hydrogen production: A multi-scale study, WJ Zhou and WX Zhou and HY Qiu and D Li and Y Zhang and MS Ahmad and K Sibudjing, ENERGY CONVERSION AND MANAGEMENT, 293, 117476 (2023). (DOI: 10.1016/j.enconman.2023.117476) (abstract)
Molecular dynamic simulations of the martensitic transformation for the dual-phase structure and dislocation activities in Ti80 alloys, P Wang and Y Cao and DX Zhou and M Li and K Jiang and HF Zhou and P Qu and HT Wang, MECHANICS OF MATERIALS, 185, 104753 (2023). (DOI: 10.1016/j.mechmat.2023.104753) (abstract)
Nanoscale soil-water retention mechanism of unsaturated clay via MD and machine learning, Z Zhang and XY Song, COMPUTERS AND GEOTECHNICS, 163, 105678 (2023). (DOI: 10.1016/j.compgeo.2023.105678) (abstract)
Interactions between ?-alumina surfaces in water and aqueous salt solutions, O Drecun and C Bernardini and M Sarwar and A Striolo, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 676, 132152 (2023). (DOI: 10.1016/j.colsurfa.2023.132152) (abstract)
Zero-point quantum diffusion of protons in the hydrogen-rich superconductor LaH10 from first principles, XJ Qin and HY Wu and GY Shi and C Zhang and PH Jiang and ZC Zhong, PHYSICAL REVIEW B, 108, 064102 (2023). (DOI: 10.1103/PhysRevB.108.064102) (abstract)
Mechanism-informed constitutive modeling of molecular crystal cyclotetramethylene tetranitramine (β-HMX), ZC Zhang and M Khan and CR Picu, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103722 (2023). (DOI: 10.1016/j.ijplas.2023.103722) (abstract)
Scattering evidence of positional charge correlations in polyelectrolyte complexes, YN Fang and AM Rumyantsev and AE Neitzel and HY Liang and WT Heller and PF Nealey and MV Tirrell and JJ de Pablo, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2302151120 (2023). (DOI: 10.1073/pnas.2302151120) (abstract)
The incorporation of xenon at point defects and bubbles in uranium mononitride, JJ Li and N Zagni and WD Neilson and RL Gray and ST Murphy, JOURNAL OF NUCLEAR MATERIALS, 586, 154656 (2023). (DOI: 10.1016/j.jnucmat.2023.154656) (abstract)
Simplified atomistic based kinetic model for swelling prediction, A Yanilkin, JOURNAL OF NUCLEAR MATERIALS, 586, 154640 (2023). (DOI: 10.1016/j.jnucmat.2023.154640) (abstract)
Engineering Radioactive Microspheres for Intra-Arterial Brachytherapy Using Radiation-Induced Graft Polymerization, X Xu and H Chen and ZW Zhao and YJ Wang and P He and HW Cheng and X Gao and YS Shi and YS Li and JX Huang and YS Peng and CC Chu and Y Zhang and C Liu and B Li and JS Mao and HJ Ma and G Liu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202306215) (abstract)
Toughening oxide glasses through paracrystallization, H Tang and Y Cheng and XH Yuan and K Zhang and A Kurnosov and Z Chen and WE Xiao and HS Jeppesen and M Etter and T Liang and ZD Zeng and F Wang and HZ Fei and L Wang and SB Han and MS Wang and G Chen and HW Sheng and T Katsura, NATURE MATERIALS, 22, 1189-+ (2023). (DOI: 10.1038/s41563-023-01625-x) (abstract)
Analysis of Anisotropic Growth and Defect Development of Hexagonal GaN under Atomic Simulation, YH Wang and LX Li and TH Gao and Y Gao and YT Liu and Q Xie, CRYSTAL GROWTH & DESIGN, 23, 6876-6884 (2023). (DOI: 10.1021/acs.cgd.3c00701) (abstract)
DeePMD-kit v2: A software package for deep potential models, JZ Zeng and D Zhang and DH Lu and PH Mo and ZY Li and YX Chen and M Rynik and LA Huang and ZY Li and SC Shi and YZ Wang and HT Ye and P Tuo and JB Yang and Y Ding and YF Li and D Tisi and QY Zeng and H Bao and Y Xia and JM Huang and K Muraoka and YB Wang and JH Chang and FB Yuan and SL Bore and C Cai and YN Lin and B Wang and JY Xu and JX Zhu and CX Luo and YZ Zhang and REA Goodall and WS Liang and AK Singh and SK Yao and JC Zhang and R Wentzcovitch and JQ Han and J Liu and WL Jia and DM York and WA E and R Car and LF Zhang and H Wang, JOURNAL OF CHEMICAL PHYSICS, 159, 054801 (2023). (DOI: 10.1063/5.0155600) (abstract)
MBX: A many-body energy and force calculator for data-driven many-body simulations, M Riera and C Knight and EF Bull-Vulpe and XY Zhu and H Agnew and DGA Smith and AC Simmonett and F Paesani, JOURNAL OF CHEMICAL PHYSICS, 159, 054802 (2023). (DOI: 10.1063/5.0156036) (abstract)
Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point, PM Piaggi and TG Gartner and R Car and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 159, 054502 (2023). (DOI: 10.1063/5.0159288) (abstract)
?-Learning applied to coarse-grained homogeneous liquids, A Khot and BM Savoie, JOURNAL OF CHEMICAL PHYSICS, 159, 054104 (2023). (DOI: 10.1063/5.0157742) (abstract)
Competition between full slip and twinning in BCC-Fe: Effect of preloaded stress and temperature, J Veerababu and A Nagesha, JOURNAL OF APPLIED PHYSICS, 134, 055102 (2023). (DOI: 10.1063/5.0154055) (abstract)
Deformation insensitive thermal conductance of the designed Si metamaterial, LN Yang and Q Zhang and GK Hu and N Yang, APPLIED PHYSICS LETTERS, 123, 062201 (2023). (DOI: 10.1063/5.0158794) (abstract)
Distinct nucleation and propagation of prismatic dislocation loop arrays in Ni and medium-entropy CrCoNi alloy: Insights from molecular dynamics simulations, P Zhou and F Shuang and RH Shi, MATERIALS TODAY COMMUNICATIONS, 36, 106791 (2023). (DOI: 10.1016/j.mtcomm.2023.106791) (abstract)
Bridging adsorption behavior of confined CH4-CO2 binary mixtures across scales, LF Liu and YL Zhao and MY Luo and LH Zhang and SA Aryana, FUEL, 354, 129310 (2023). (DOI: 10.1016/j.fuel.2023.129310) (abstract)
Atomic-scale insights into the tribochemical wear of diamond on quartz surfaces, JS Bhamra and JP Ewen and CA Latorre and JAR Bomidi and MW Bird and D Dini, APPLIED SURFACE SCIENCE, 639, 158152 (2023). (DOI: 10.1016/j.apsusc.2023.158152) (abstract)
Tunable, Wide-Temperature, and Macroscale Superlubricity Enabled by Nanoscale Van Der Waals Heterojunction-to-Homojunction Transformation, X Yang and RY Li and YF Wang and JY Zhang, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202303580) (abstract)
Length Large lattice mismatch of nanocomposite coating: In-situ establishment of MoS2 by precursor and desulfurization reaction, ZH Yang and BK Ning and YN Chen and QY Zhao and YK Xu and GR Gao and YF Tang and YQ Zhao and HF Zhan, APPLIED SURFACE SCIENCE, 639, 158147 (2023). (DOI: 10.1016/j.apsusc.2023.158147) (abstract)
Effect of the thickness of amorphous silicon intermediate layer on the thermal transport of silicon/diamond interface, YF Qu and J Yuan and NK Deng and WB Hu and SL Wu and HX Wang, RESULTS IN PHYSICS, 52, 106827 (2023). (DOI: 10.1016/j.rinp.2023.106827) (abstract)
Structural evolution of in-plane hybrid graphene/hexagonal boron nitride heterostructure upon heating, HTT Nguyen, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 125, 108579 (2023). (DOI: 10.1016/j.jmgm.2023.108579) (abstract)
Seawater pervaporation through carbon honeycomb membrane: A molecular dynamics study, LB Yang and LY Feng and B Liu and QH Fang and K Zhou, DESALINATION, 565, 116889 (2023). (DOI: 10.1016/j.desal.2023.116889) (abstract)
kMCpy: A python package to simulate transport properties in solids with kinetic Monte Carlo, ZY Deng and TP Mishra and WH Xie and DA Saeed and GS Gautam and P Canepa, COMPUTATIONAL MATERIALS SCIENCE, 229, 112394 (2023). (DOI: 10.1016/j.commatsci.2023.112394) (abstract)
Molecular-Level Insights into Adsorption and Diffusion Properties of CO and CO2 on Pt-Supported Graphene, CL Qiu and SW Deng and FC Huan and Y Sun and ZH Yao and SB Wang and ZY Pan and JG Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 16117-16124 (2023). (DOI: 10.1021/acs.jpcc.3c03199) (abstract)
Exploring the 3D Conformation of Hard-Core Soft-Shell Particles Adsorbed at a Fluid Interface, J Vialetto and F Camerin and SN Ramakrishna and E Zaccarelli and L Isa, ADVANCED SCIENCE (2023). (DOI: 10.1002/advs.202303404) (abstract)
High Moisture-Barrier Performance of Double-Layer Graphene Enabled by Conformal and Clean Transfer, Q Lu and HT Zhong and XC Sun and MP Shang and WL Liu and CF Zhou and ZN Hu and ZF Shi and YQ Zhu and XT Liu and YX Zhao and JH Liao and XT Zhang and ZY Lian and YQ Song and LZ Sun and KC Jia and JB Yin and XD Zhang and Q Xie and WJ Yin and L Lin and ZF Liu, NANO LETTERS (2023). (DOI: 10.1021/acs.nanolett.3c02453) (abstract)
Oscillating electric field-induced water blocking breakthrough to facilitate CO2 miscible flooding, TY Wang and WH Wang and WY Liu and H Zhang and WJ Fang and B Liu, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2023.2241933) (abstract)
FRP-soil interfacial mechanical properties with molecular dynamics simulations: Insights into friction and creep behavior, WQ Xu and ZY Yin and YY Zheng, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 47, 2951-2967 (2023). (DOI: 10.1002/nag.3607) (abstract)
Controlling surface cation segregation in a double perovskite for oxygen anion transport in high temperature energy conversion devices, J Kala and U Anjum and BK Mani and MA Haider, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 22022-22031 (2023). (DOI: 10.1039/d3cp00827d) (abstract)
Predicted viscosity of liquid HMX up to 40 GPa, MP Kroonblawd and S Bastea and HK Springer, PROPELLANTS EXPLOSIVES PYROTECHNICS, 48 (2023). (DOI: 10.1002/prep.202300058) (abstract)
Using Nitroxides to Enhance Carbon Fiber Interfacial Adhesion and as an Anchor for "Graft to" Surface Modification Strategies, DJ Eyckens and JL Adcock and JP Blinco and KE Fairfull-Smith and J Harris and F Vukovic and SY He and B Dharmasiri and TR Walsh and PS Francis and A Hendlmeier and LC Henderson, MACROMOLECULAR RAPID COMMUNICATIONS (2023). (DOI: 10.1002/marc.202300274) (abstract)
Volatile Organic Compounds Adsorption Capacities of Zeolite/Activated Carbon Composites Formed by Electrostatic Self-Assembly, DC Liang and FQ Yu and Q Xie and QP Chen and Y Liu and YH Zheng and KP Zhu and ZJ Zhang and J Liu and X Zhu and JC Liu and ZH Zhu, ACS APPLIED MATERIALS & INTERFACES, 15, 38781-38794 (2023). (DOI: 10.1021/acsami.3c06686) (abstract)
Effects of atomic size mismatch on glass transition decoupling in high- entropy metallic glasses, TQ Li and HX Zong and FH Zhao and XD Ding and T Lookman and J Sun, ACTA MATERIALIA, 257, 119196 (2023). (DOI: 10.1016/j.actamat.2023.119196) (abstract)
Equation of state for helium-xenon gas mixture studied by molecular dynamics simulations, L Van Brutzel and E Castelier, JOURNAL OF NUCLEAR MATERIALS, 586, 154654 (2023). (DOI: 10.1016/j.jnucmat.2023.154654) (abstract)
Combined experiments and atomistic simulations for understanding the effect of ZnO on the sodium silicate and sodium borosilicate glass network, P Sahu and SM Ali and KT Shenoy and A Arvind and G Sugilal and CP Kaushik, JOURNAL OF NON-CRYSTALLINE SOLIDS, 618, 122550 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122550) (abstract)
Insights from molecular dynamics into the chemistry-structure relationships of calcium aluminosilicate glasses, ML Liu and S Panda and P Suraneni and LR Pestana, JOURNAL OF NON-CRYSTALLINE SOLIDS, 618, 122545 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122545) (abstract)
Cross-plane thermal transport in multiplayer graphene/h-BN van der Waals heterostructures: The role of interface morphology, YZ Yang and J Ma and QX Pei and J Yang and YY Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 216, 124558 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124558) (abstract)
Nature of the Amorphous-Amorphous Interfaces in Solid-State Batteries Revealed Using Machine-Learned Interatomic Potentials, CH Wang and M Aykol and T Müller, CHEMISTRY OF MATERIALS, 35, 6346-6356 (2023). (DOI: 10.1021/acs.chemmater.3c00993) (abstract)
Phase Transformation in Al/Zn Multilayers during Mechanical Alloying, C Chen and JJ Yu and JY Lu and J Zhang and X Su and CH Qian and YL Chen and WX Ji and MP Liu, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 36, 1709-1718 (2023). (DOI: 10.1007/s40195-023-01586-9) (abstract)
Transcription modulates chromatin dynamics and locus configuration sampling, G Forte and A Buckle and S Boyle and D Marenduzzo and N Gilbert and CA Brackley, NATURE STRUCTURAL & MOLECULAR BIOLOGY, 30, 1275-+ (2023). (DOI: 10.1038/s41594-023-01059-8) (abstract)
Acid Radical Tolerance of Silane Coatings on Calcium Silicate Hydrate Surfaces in Aggressive Environments: The Role of Nitrate/Sulfate Ratio, JL Jiang and SC Li and MH Wang and DS Hou and JH Hu and J Zhang and YJ Geng and HL Xie and MJ Hu and ZJ Liu, LANGMUIR, 39, 11304-11316 (2023). (DOI: 10.1021/acs.langmuir.3c00997) (abstract)
Deep Potential Molecular Dynamics Study of Chapman-Jouguet Detonation Events of Energetic Materials, JD Zhang and W Guo and YG Yao, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 7141-7148 (2023). (DOI: 10.1021/acs.jpclett.3c01392) (abstract)
Molecular insights into the temperature and pressure dependence of mechanical behavior and dynamics of Na-montmorillonite clay, S Ghazanfari and A Alesadi and YC Liao and YD Zhang and WJ Xia, NANOSCALE ADVANCES, 5, 5449-5459 (2023). (DOI: 10.1039/d3na00365e) (abstract)
Catalytic effect of graphene on the inversion of corannulene using a continuum approach with the Lennard-Jones potential, P Sripaturad and A Karton and K Stevens and N Thamwattana and D Baowan and BJ Cox, NANOSCALE ADVANCES, 5, 4571-4578 (2023). (DOI: 10.1039/d3na00349c) (abstract)
Scalable integration of hybrid high-κ dielectric materials on two-dimensional semiconductors, YS Xu and T Liu and KL Liu and YH Zhao and L Liu and PH Li and AM Nie and LX Liu and J Yu and X Feng and FW Zhuge and HQ Li and XR Wang and TY Zhai, NATURE MATERIALS, 22 (2023). (DOI: 10.1038/s41563-023-01626-w) (abstract)
Elucidating the impact of chemical variability on the nano-structure of Fe-rich slags, C Siakati and J Vekeman and F Tielens and D Seveno and Y Pontikes, JOURNAL OF NON-CRYSTALLINE SOLIDS, 618, 122541 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122541) (abstract)
Mechanical properties and role of 2D alkynyl carbon monolayers in the progress of lithium-air batteries, N Ertekin and S Rezaee and B Azizi, JOURNAL OF ENERGY STORAGE, 72, 108558 (2023). (DOI: 10.1016/j.est.2023.108558) (abstract)
Cluster structure of ultrahard fullerite revealed by Raman spectroscopy, F Khorobrykh and S Klimin and B Kulnitskiy and FN Jalolov and A Kvashnin and A Eliseev and A Kirichenko and V Prenas and V Denisov and N Mel'nik and P Sorokin and M Popov, CARBON, 214, 118314 (2023). (DOI: 10.1016/j.carbon.2023.118314) (abstract)
Knee joint biomechanics and cartilage damage prediction during landing: A hybrid MD-FE-musculoskeletal modeling, M Adouni and F Alkhatib and A Gouissem and TR Faisal, PLOS ONE, 18 (2023). (DOI: 10.1371/journal.pone.0287479) (abstract)
Planar slip triggered by successive dislocation-precipitate interaction in titanium alloys, H Guo and M Zhang and D Xu and J Zhang and J Qiu and Z Meng and S Zheng and Y Ma and H Wang and R Yang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 882, 145468 (2023). (DOI: 10.1016/j.msea.2023.145468) (abstract)
Sorption-Deformation Interplay in Hierarchical Porous Polymeric Structures Composed of a Slit Pore in an Amorphous Matrix, LJ Hua and C Zhang and A Shomali and B Coasne and D Derome and J Carmeliet, LANGMUIR, 39, 11345-11356 (2023). (DOI: 10.1021/acs.langmuir.3c01103) (abstract)
Reversible Thermal Conductivity Switching Using Flexible Metal-Organic Frameworks, H Babaei and KR Meihaus and JR Long, CHEMISTRY OF MATERIALS, 35, 6220-6226 (2023). (DOI: 10.1021/acs.chemmater.3c00496) (abstract)
Molecular Modeling of Water-in-Salt Electrolytes: A Comprehensive Analysis of Polarization Effects and Force Field Parameters in Molecular Dynamics Simulations, M Rezaei and S Sakong and A Gross, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5712-5730 (2023). (DOI: 10.1021/acs.jctc.3c00171) (abstract)
Relationship of the Molecular Structure and Transport Properties of Imide-Based Lithium Salts of "Acetonitrile/Water-in-Salt" Electrolytes, XY Liu and SC Lee and S Seifert and RE Winans and Y Z and T Li, CHEMISTRY OF MATERIALS, 35, 6415-6422 (2023). (DOI: 10.1021/acs.chemmater.3c01148) (abstract)
Tailoring the Selectivity of 1,3-Butadiene versus 1-Butene Adsorption on Pt(111) by Ultrathin Ionic Liquid Films, L Winter and S Trzeciak and C Fernández and S Massicot and T Talwar and F Maier and D Zahn and HP Steinrück, ACS CATALYSIS, 13, 10866-10877 (2023). (DOI: 10.1021/acscatal.3c02126) (abstract)
Mixed precision support in HPC applications: What about reliability?, A Netti and Y Peng and P Omland and M Paulitsch and J Parra and G Espinosa and U Agarwal and ABH Chan and K Pattabiraman, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 181, 104746 (2023). (DOI: 10.1016/j.jpdc.2023.104746) (abstract)
Nanoscale contact state design for nodal energy transfer at crossed Ag nanowires, M Kang and H Lee and S Hong and J Choi, EXTREME MECHANICS LETTERS, 63, 102059 (2023). (DOI: 10.1016/j.eml.2023.102059) (abstract)
Effect of oil-based drilling fluid on the evolution of friction interface: A reactive molecular dynamics study at different temperatures, YY Luo and XH Zhu and YH Liu and XW Wang and H Zhang and B Li and Y Peng, TRIBOLOGY INTERNATIONAL, 188, 108820 (2023). (DOI: 10.1016/j.triboint.2023.108820) (abstract)
A method for coarse graining fluctuation velocities in granular flows, NS Ray and D Khakhar, GRANULAR MATTER, 25, 46 (2023). (DOI: 10.1007/s10035-023-01338-7) (abstract)
Computational study on the effect of aspect ratio on Young's modulus of boron nitride nanosheets, N Kumari and SK Sarangi, PHYSICA SCRIPTA, 98, 085004 (2023). (DOI: 10.1088/1402-4896/acdccd) (abstract)
Prediction of ionic conductivity from adiabatic heating in non- equilibrium molecular dynamics on various test systems, P Ungerer and B Minisini, JOURNAL OF MOLECULAR MODELING, 29, 234 (2023). (DOI: 10.1007/s00894-023-05640-2) (abstract)
A molecular dynamics study on the thermal properties of lithiated silicon nanowires, F Hasheminia and Y Bahari and A Rajabpour, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 546 (2023). (DOI: 10.1007/s00339-023-06823-7) (abstract)
Interfaces in reinforced epoxy resins: from molecular scale understanding towards mechanical properties, J Konrad and D Zahn, JOURNAL OF MOLECULAR MODELING, 29, 243 (2023). (DOI: 10.1007/s00894-023-05654-w) (abstract)
Overview of emerging hybrid and composite materials for space applications, JC Ince and M Peerzada and LD Mathews and AR Pai and A Al-qatatsheh and S Abbasi and Y Yin and N Hameed and AR Duffy and AK Lau and NV Salim, ADVANCED COMPOSITES AND HYBRID MATERIALS, 6, 130 (2023). (DOI: 10.1007/s42114-023-00678-5) (abstract)
Shock Wave-Induced Dynamic Mechanical Behavior of Calcium Silicate Aluminate Hydrate at the Molecular Scale, P Shi and YX Lin and T Guo and MX Fang and C Wang and YM Tu and G Sas and L Elfgren, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 35, 04023232 (2023). (DOI: 10.1061/JMCEE7.MTENG-15003) (abstract)
Amorphous cis-1,4-polybutadiene P-V-T properties from atomistic simulations, A Shamsieva and I Piyanzina and B Minisini, JOURNAL OF MOLECULAR MODELING, 29, 249 (2023). (DOI: 10.1007/s00894-023-05658-6) (abstract)
Molecular Insight into the Formation and Fracture Process of Sodium Aluminosilicate Hydrate Gels, DS Hou and MQ Sun and MH Wang and XM Wan and Z Chen and XP Wang and Y Zhang and P Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 15542-15555 (2023). (DOI: 10.1021/acs.jpcc.3c02632) (abstract)
Structure and self-diffusivity of alkali-halide electrolytes in neutral and charged graphene nanochannels, E Rezlerová and F Moucka and M Predota and M Lisal, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 21579-21594 (2023). (DOI: 10.1039/d3cp03027j) (abstract)
Multiscale Reactive Model for 1,3,5-Triamino-2,4,6-trinitrobenzene Inferred by Reactive MD Simulations and Unsupervised Learning, P Lafourcade and JB Maillet and J Roche and M Sakano and BW Hamilton and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 15556-15572 (2023). (DOI: 10.1021/acs.jpcc.3c02678) (abstract)
Interfacial mechanical properties of periodic wrinkled graphene/polyethylene nanocomposite, F Liu and Y Zhu and RY Wu and LD Zhang and R Zou and SB Zhou and HM Ning and N Hu and C Yan, PHYSICA SCRIPTA, 98, 085955 (2023). (DOI: 10.1088/1402-4896/ace93c) (abstract)
Impact of flexibility on the aggregation of polymeric macromolecules, S Emamyari and M Mirzaei and S Mohammadinejad and D Fazli and H Fazli, EUROPEAN PHYSICAL JOURNAL E, 46, 66 (2023). (DOI: 10.1140/epje/s10189-023-00324-4) (abstract)
Shock compression of semiflexible polymers, DA Vega and P Lance and E Zorzi and RA Register and LR Gómez, SOFT MATTER, 19, 6131-6139 (2023). (DOI: 10.1039/d3sm00765k) (abstract)
Understanding the Effect of Grain Boundaries on the Mechanical Properties of Epoxy/Graphene Composites, QY Ding and N Ding and XF Chen and WY Guo and F Zairi, POLYMERS, 15, 3218 (2023). (DOI: 10.3390/polym15153218) (abstract)
Thermal Conductivity of 3C/4H-SiC Nanowires by Molecular Dynamics Simulation, KL Yin and LP Shi and XL Ma and YS Zhong and MW Li and XD He, NANOMATERIALS, 13, 2196 (2023). (DOI: 10.3390/nano13152196) (abstract)
The Effect of the Cu Interlayer on the Interfacial Microstructure and Mechanical Properties of Al/Fe Bimetal by Compound Casting, SY Liu and H Xu and BH Zhang and GW Zhang and L Bai and HQ Song and D Zhang and C Chang and H Yu and CL Yang, MATERIALS, 16, 5469 (2023). (DOI: 10.3390/ma16155469) (abstract)
Polyelectrolyte Gels: Swelling and Deswelling upon Nonlinear Deformations, ZL Wang and Y Tian and AV Dobrynin, MACROMOLECULES, 56, 6543-6551 (2023). (DOI: 10.1021/acs.macromol.3c01034) (abstract)
Interaction, Insensitivity and Thermal Conductivity of CL-20/TNT-Based Polymer-Bonded Explosives through Molecular Dynamics Simulation, SS Li and QL Li and JJ Xiao, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 12067 (2023). (DOI: 10.3390/ijms241512067) (abstract)
Development of Molecular Dynamics and Research Progress in the Study of Slag, CG Zhou and JY Li and SH Wang and JJ Zhao and LQ Ai and QG Chen and QY Chen and DG Zhao, MATERIALS, 16, 5373 (2023). (DOI: 10.3390/ma16155373) (abstract)
Amorphous SiO2 Surface Irregularities and their Influence on Liquid Molecule Adsorption by Molecular Dynamics Analysis, M Takayanagi and N Fujiwara and R Seki and M Sato and Y Okuno, ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 12, 083003 (2023). (DOI: 10.1149/2162-8777/acec0e) (abstract)
Ultralow-energy amorphization of contaminated silicon samples investigated by molecular dynamics, GRN Defoort-Levkov and A Bahm and P Philipp, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 14, 834-849 (2023). (DOI: 10.3762/bjnano.14.68) (abstract)
Phase transition and thermal conductivity study of perovskite compounds SrBo3 (B = Zr and Hf) using PHONO3PY code for application as thermal barrier coatings, P Zhang and W Ma and CN Zhang and YY Li and Y Bai and HY Dong and ZC Xu and CW Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 601 (2023). (DOI: 10.1007/s00339-023-06831-7) (abstract)
Molecular Processes Leading to Shear Banding in Entangled Polymeric Solutions, M Boudaghi and BJ Edwards and B Khomami, POLYMERS, 15, 3264 (2023). (DOI: 10.3390/polym15153264) (abstract)
Morphology evolution and dynamics of sliding nanodroplets under external forces: A molecular dynamics study, WB Liu and JG Zhang and H Liu, PHYSICS OF FLUIDS, 35, 082010 (2023). (DOI: 10.1063/5.0157835) (abstract)
Closed-loop cathode recycling in solid-state batteries enabled by supramolecular electrolytes, J Bae and ZY Zhu and JJ Yan and DM Kim and Y Ko and A Jain and BA Helms, SCIENCE ADVANCES, 9, eadh9020 (2023). (DOI: 10.1126/sciadv.adh9020) (abstract)
Thermophoresis of nanoparticles in the transition regime, WW Liu and J Wang and GD Xia and ZG Li, PHYSICS OF FLUIDS, 35, 083316 (2023). (DOI: 10.1063/5.0161744) (abstract)
A comprehensive study of pyrolysis characteristics of silicone-modified phenolic aerogel matrix Nanocomposites: Kinetic Analysis, ReaxFF MD Simulations, and ANN prediction, J Xiao and GD Fang and XY Jin and B Wang and SH Meng, CHEMICAL ENGINEERING JOURNAL, 472, 145049 (2023). (DOI: 10.1016/j.cej.2023.145049) (abstract)
Enhanced interlaminar fracture toughness of CF/PEEK laminates by interleaving CNT-decorated PEEK films, XK Wang and W Jiang and Q He and C Chen and MH Zhang and ZG Huang and HM Zhou, POLYMER TESTING, 126, 108159 (2023). (DOI: 10.1016/j.polymertesting.2023.108159) (abstract)
Reactive molecular dynamics simulation and chemical kinetic modeling of ammonia/methane co-combustion, Y Guo and H Shi and H Liu and YQ Xie and YL Guan, FUEL, 354, 129341 (2023). (DOI: 10.1016/j.fuel.2023.129341) (abstract)
Glass transition temperatures of binary oxides from ab initio simulations, K Prasai and R Bassiri and HP Cheng and MM Fejer, APL MATERIALS, 11, 081113 (2023). (DOI: 10.1063/5.0156863) (abstract)
Barrier-free predictions of short-range ordering/clustering kinetics in binary FCC solid solutions, A Abu-Odeh and BP Uberuaga and M Asta, ACTA MATERIALIA, 257, 119185 (2023). (DOI: 10.1016/j.actamat.2023.119185) (abstract)
Electrolytes with moderate lithium polysulfide solubility for high- performance long- calendar- life lithium-sulfur batteries, X Gao and Z Yu and JY Wang and XL Zheng and YS Ye and HX Gong and X Xiao and YF Yang and YL Chen and SE Bone and LC Greenburg and P Zhang and HC Su and J Affeld and ZN Bao and Y Cui, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2301260120 (2023). (DOI: 10.1073/pnas.2301260120) (abstract)
Rarefied gas-surface interaction under multi-incidence parameter coupling conditions: A molecular dynamics simulation, Q Miao and LQ Li and XC Pi and Y Qiu and M Fang, PHYSICS OF FLUIDS, 35, 082113 (2023). (DOI: 10.1063/5.0158715) (abstract)
Interaction of 1/2<111> interstitial dislocation loop with hydrogen and helium in tungsten: molecular dynamics simulation, BC Xu and XC Li and JL Wang and YW Li and XD Pan and YM Lyu and HS Zhou and GN Luo, MATERIALS RESEARCH EXPRESS, 10, 086509 (2023). (DOI: 10.1088/2053-1591/acf0a0) (abstract)
Insights into the microstructure, property, and metallurgy mechanism of 93WNiFe/steel diffusion bonding joint utilizing a NiFeW solid solution interlayer, Z Zhang and JW Qu and ZH Zhang and JH Huang and SH Chen and Z Ye and J Yang, MATERIALS CHARACTERIZATION, 204, 113220 (2023). (DOI: 10.1016/j.matchar.2023.113220) (abstract)
Molecular Dynamic Simulation and Experiment Validation on the Diffusion Behavior of Diffusion Welded Fe-Ti by Hot Isostatic Pressing Process, C Gu and S Zeng and WL Peng and GQ You and JH Zhao and YJ Wang, MATERIALS, 16, 5626 (2023). (DOI: 10.3390/ma16165626) (abstract)
Over- and Undercoordinated Atoms as a Source of Electron and Hole Traps in Amorphous Silicon Nitride (a-Si3N4), C Wilhelmer and D Waldhoer and L Cvitkovich and D Milardovich and M Waltl and T Grasser, NANOMATERIALS, 13, 2286 (2023). (DOI: 10.3390/nano13162286) (abstract)
Modified Taylor Impact Tests with Profiled Copper Cylinders: Experiment and Optimization of Dislocation Plasticity Model, ES Rodionov and VV Pogorelko and VG Lupanov and PN Mayer and AE Mayer, MATERIALS, 16, 5602 (2023). (DOI: 10.3390/ma16165602) (abstract)
The Shock-Induced Deformation and Spallation Failure of Bicrystal Copper with a Nanoscale Helium Bubble via Molecular Dynamics Simulations, Q Zhu and JL Shao and P Wang, NANOMATERIALS, 13, 2308 (2023). (DOI: 10.3390/nano13162308) (abstract)
In Situ Observation of High Bending Strain Recoverability in Au Nanowires, LY Kong and G Cao and HF Zhou and JW Wang, CRYSTALS, 13, 1159 (2023). (DOI: 10.3390/cryst13081159) (abstract)
Structure and Properties of Water in a New Model of the 10-A Phase: Classical and Ab Initio Atomistic Computational Modeling, EV Tararushkin and GS Smirnov and AG Kalinichev, MINERALS, 13, 1018 (2023). (DOI: 10.3390/min13081018) (abstract)
Revealing the Thermodynamic Characteristics, Bonding Behavior, and Failure Patterns of the Asphalt-Aggregate Interface Containing SBS/CNT Micronanoparticles at the Molecular Scale, RR Wang and YC Cai and JL Li and M Zhai and XF Wang, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 35, 04023253 (2023). (DOI: 10.1061/JMCEE7.MTENG-15733) (abstract)
Molecular dynamics study on nanoscale scratch characteristics of FeNiCrCoAl high-entropy alloy, L Luo and JZ Wu, AIP ADVANCES, 13, 085227 (2023). (DOI: 10.1063/5.0166053) (abstract)
Fluctuotaxis: Nanoscale directional motion away from regions of fluctuation, Y Chen and FY Zhu and JT Leng and TQ Ying and JW Jiang and Q Zhou and TC Chang and WL Guo and HJ Gao, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2220500120 (2023). (DOI: 10.1073/pnas.2220500120) (abstract)
Molecular Simulation of Water Structure in Narrow Slitlike Pores, YD Fomin and EN Tsiok and SA Bobkov and VN Ryzhov, COLLOID JOURNAL, 85, 605-628 (2023). (DOI: 10.1134/S1061933X23600525) (abstract)
Unraveling the influence of surface roughness on oil displacement by Janus nanoparticles, YH Chang and SB Xiao and R Ma and ZL Zhang and JY He, PETROLEUM SCIENCE, 20, 2512-2520 (2023). (DOI: 10.1016/j.petsci.2023.02.006) (abstract)
Coexistence of slow and fast dynamics in interfacial water around a carbon nanotube, Y Kioka and T Hara and Y Maekawa and K Sasaoka and Y Homma and T Yamamoto, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, 085003 (2023). (DOI: 10.35848/1347-4065/aced75) (abstract)
Atomistic Modeling of Symmetric and Asymmetric Σ5 (001) Tilt Grain Boundaries in Niobium: Structure, Energy, Point Defects, and Grain- Boundary Self-Diffusion, ME Stupak and MG Urazaliev and VV Popov, PHYSICS OF METALS AND METALLOGRAPHY, 124, 801-806 (2023). (DOI: 10.1134/S0031918X23601105) (abstract)
Study on micro-crack propagation mechanism in different positions of single crystal titanium at nanoscale, JY Li and ZX Zheng and X Zang and YX Sun and LG Dong and JH Liu, MATERIALS TODAY COMMUNICATIONS, 36, 106562 (2023). (DOI: 10.1016/j.mtcomm.2023.106562) (abstract)
Adsorption and migration of Cs and Na ions in geopolymers and zeolites, E Duque-Redondo and K Yamada and E Masoero and JB Prieto and H Manzano, MATERIALS TODAY COMMUNICATIONS, 36, 106496 (2023). (DOI: 10.1016/j.mtcomm.2023.106496) (abstract)
Effect of Many-Particle Interactions on the Transport Properties of Low-Energy Ions in Carbon Nanotubes, EA Vorobyeva and AV Stepanov and AP Evseev, MOSCOW UNIVERSITY PHYSICS BULLETIN, 78, 551-556 (2023). (DOI: 10.3103/S0027134923040227) (abstract)
Depicting Defects in Metallic Glasses by Atomic Vibrational Entropy, XQ Lu and SD Feng and L Li and LM Wang and RP Liu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 6998-7006 (2023). (DOI: 10.1021/acs.jpclett.3c01674) (abstract)
Thermal Conductivity of Water at Extreme Conditions, CZ Zhang and M Puligheddu and LF Zhang and R Car and G Galli, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 7011-7017 (2023). (DOI: 10.1021/acs.jpcb.3c02972) (abstract)
Electronegativity Force Field for Prediction of Elastic Moduli, CB Zhang and EL Gao, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 6628-6634 (2023). (DOI: 10.1021/acs.jpca.3c03173) (abstract)
Atomic Local Ordering and Alloying Effects on the Mg3(Sb1-x Bi x )2 Thermoelectric Material, P Ouyang and MH Yuan and PB Tang and Q Zhang and SH Liu and J Shuai and XG Li, ACS APPLIED MATERIALS & INTERFACES, 15, 37554-37562 (2023). (DOI: 10.1021/acsami.3c07801) (abstract)
Comparison of Friction Parametrization from Dynamics and Material Properties for a Coarse-Grained Polymer Melt, LC Johnson and F Phelan, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 7054-7069 (2023). (DOI: 10.1021/acs.jpcb.3c03273) (abstract)
Molecular Dynamics Simulation of Hygroscopic Aging Effects in Epoxy Polymer, MFN Taufique and M Losada and S Hamel and N Goldman and MJ DiTucci and L Pagnotti and D Willis and M Torres and R Devanathan, INTEGRATING MATERIALS AND MANUFACTURING INNOVATION, 12, 185-195 (2023). (DOI: 10.1007/s40192-023-00296-5) (abstract)
Size-dependent methanol oxidation behavior of Pd-Ag synthesized by the high-temperature shock method, C Liu and Z Hu and H Li and YS Qiu and WB Zhao and W Zhou and S Hu, SCIENCE CHINA-MATERIALS, 66, 3555-3564 (2023). (DOI: 10.1007/s40843-023-2500-5) (abstract)
Molecular Dynamics Study of Gas-Surface Interactions on β-Cristobalite Surface, SK Naspoori and A Appar and R Kumar and KK Kammara, JOURNAL OF SPACECRAFT AND ROCKETS (2023). (DOI: 10.2514/1.A35596) (abstract)
Patterning two-dimensional semiconductors with thermal etching, MM Liu and ZW Huang and YK Guo and ZW Zhang and LQ Zhang and HM Zhang and J Zhong and SH Li and W Deng and D Wang and W Li and Y Huangfu and XD Yang and XD Duan, INFOMAT, 5 (2023). (DOI: 10.1002/inf2.12474) (abstract)
Rapid acquisition of liquid thermophysical properties from pure metals to quaternary alloys by proposing a machine learning strategy, RL Xiao and KL Liu and Y Ruan and B Wei, APPLIED PHYSICS LETTERS, 123, 052204 (2023). (DOI: 10.1063/5.0160046) (abstract)
Observation of defect density dependent elastic modulus of graphene, H Li and E Gürbüz and S Haldar and T Hussain and XX Zheng and XL Ye and SW Makumi and TB Duan and SHM Jafri and L Daukiya and L Simon and A Karton and B Sanyal and K Leifer, APPLIED PHYSICS LETTERS, 123, 053102 (2023). (DOI: 10.1063/5.0157104) (abstract)
Mechanical characteristics and failure behavior of puckered and buckled allotropes of antimonene nanotubes: a molecular dynamics study, M Cetin and M Kirca, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp02026f) (abstract)
Investigating surface effect on stress concentration in amorphous carbon materials with nano-scale pores: A molecular dynamics study, A Banna and S Roy, MECHANICS OF MATERIALS, 184, 104750 (2023). (DOI: 10.1016/j.mechmat.2023.104750) (abstract)
A statistics-based study and machine-learning of stacking fault energies in HEAs, X Liu and YX Zhu and CW Wang and KN Han and L Zhao and S Liang and MS Huang and ZH Li, JOURNAL OF ALLOYS AND COMPOUNDS, 966, 171547 (2023). (DOI: 10.1016/j.jallcom.2023.171547) (abstract)
A universal law for the pattern evolution of fullerene-based sandwiches, YX Xue and JW Jiang and HS Park, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 281, 112419 (2023). (DOI: 10.1016/j.ijsolstr.2023.112419) (abstract)
Influence of nanofiller agglomeration on fracture properties of polymer nanocomposite: Insights from atomistic simulation, BR Abhiram and D Ghosh, ENGINEERING FRACTURE MECHANICS, 290, 109503 (2023). (DOI: 10.1016/j.engfracmech.2023.109503) (abstract)
Surface phonon localization and heat flux regulation in nanophononic metamaterials, J Zhang and HC Zhang and S Chen and G Zhang, APPLIED PHYSICS LETTERS, 123, 052202 (2023). (DOI: 10.1063/5.0155798) (abstract)
Collective ion dynamics in Coulomb one-component plasmas within the self-consistent relaxation theory, II Fairushin and AV Mokshin, PHYSICAL REVIEW E, 108, 015206 (2023). (DOI: 10.1103/PhysRevE.108.015206) (abstract)
Hybrid potential model with high feasibility and flexibility for metallic and covalent solids, BN Yao and ZR Liu and D Legut and RF Zhang, PHYSICAL REVIEW B, 108, 024108 (2023). (DOI: 10.1103/PhysRevB.108.024108) (abstract)
Effect of Cu and Mg co-segregation on the strength of the Al grain boundaries: A molecular dynamics simulation, YW Cui and KK Song and Y Bao and YX Zhu and Q Liu and P Qian, COMPUTATIONAL MATERIALS SCIENCE, 229, 112391 (2023). (DOI: 10.1016/j.commatsci.2023.112391) (abstract)
Friction resonance in commensurate and incommensurate states, Y Dong and FM Lian and Y Tao and YS Ding and WB Hui and ZY Rui, TRIBOLOGY INTERNATIONAL, 188, 108830 (2023). (DOI: 10.1016/j.triboint.2023.108830) (abstract)
CO2 absorption enhancement in low transition temperature mixtures-based nanofluids: Experiments and modeling, Q Yi and CA Zhao and CB Lv and GH Wan and MM Meng and LY Sun, SEPARATION AND PURIFICATION TECHNOLOGY, 325, 124584 (2023). (DOI: 10.1016/j.seppur.2023.124584) (abstract)
Correlating atomistic characteristics of zeolites to their 3D-Printed Macro structural properties for prediction of mechanical response, J Kim and M Hong and J Song and N Kim and K Min, MATERIALS & DESIGN, 233, 112189 (2023). (DOI: 10.1016/j.matdes.2023.112189) (abstract)
Stepwise dissolution of silica surface in alkaline solution revealed by molecular modeling, M Sun and XJ Gao and Z Zhang and CY Zou and DB Xin and GQ Geng, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 6586-6601 (2023). (DOI: 10.1111/jace.19355) (abstract)
AI powered, automated discovery of polymer membranes for carbon capture, R Giro and HH Hsu and A Kishimoto and T Hama and RF Neumann and BQ Luan and S Takeda and L Hamada and MB Steiner, NPJ COMPUTATIONAL MATERIALS, 9, 133 (2023). (DOI: 10.1038/s41524-023-01088-3) (abstract)
Symbiotically engineered crystalline-amorphous nanostructure in a strong-yet-stable Al alloy with large twinning-induced plasticity, GY Li and JY Zhang and Y Yang and YQ Wang and LQ Wang and Y Lu and JH Luan and G Liu and J Sun, ACTA MATERIALIA, 257, 119192 (2023). (DOI: 10.1016/j.actamat.2023.119192) (abstract)
Defect-induced inhomogeneous atomic environments in complex concentrated alloys, YH Xia and S Lyu and W Li and Y Chen and AH Ngan, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103719 (2023). (DOI: 10.1016/j.ijplas.2023.103719) (abstract)
A molecular dynamics study on ionic current rectification of ultra- narrow conical nanopore, XD He and JL Chen, JOURNAL OF MOLECULAR LIQUIDS, 387, 122679 (2023). (DOI: 10.1016/j.molliq.2023.122679) (abstract)
Elastic constants of nano-scale hydrated cement paste composites using reactive molecular dynamics simulations to homogenization of hardened cement paste mechanical properties, S Hoeun and F Bernard and F Grondin and S Kamali-Bernard and SY Alam, MATERIALS TODAY COMMUNICATIONS, 36, 106671 (2023). (DOI: 10.1016/j.mtcomm.2023.106671) (abstract)
Uncovering metallic glasses hidden vacancy-like motifs using machine learning, SY Yuan and AY Liang and C Liu and A Nakano and K Nomura and PS Branicio, MATERIALS & DESIGN, 233, 112185 (2023). (DOI: 10.1016/j.matdes.2023.112185) (abstract)
Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property, S Blazquez and JLF Abascal and J Lagerweij and P Habibi and P Dey and TJH Vlugt and OA Moultos and C Vega, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5380-5393 (2023). (DOI: 10.1021/acs.jctc.3c00562) (abstract)
Identifying crack tip position and stress intensity factors from displacement data, S Gupta and G West and MA Wilson and SJ Grutzik and DH Warner, INTERNATIONAL JOURNAL OF FRACTURE, 243, 47-63 (2023). (DOI: 10.1007/s10704-023-00729-4) (abstract)
Understanding the role of polymers on the nucleating behavior of water in dilute supercooled solutions, A Indra and M Bhendale and JK Singh, JOURNAL OF CHEMICAL PHYSICS, 159, 044502 (2023). (DOI: 10.1063/5.0153670) (abstract)
Charge equilibration model with shielded long-range Coulomb for reactive molecular dynamics simulations, U Nwankwo and YD Wang and CH Lam and N Onofrio, JOURNAL OF CHEMICAL PHYSICS, 159, 044104 (2023). (DOI: 10.1063/5.0150280) (abstract)
Liquid state theory study of the phase behavior and macromolecular scale structure of model biomolecular condensates, G Shi and KS Schweizer, JOURNAL OF CHEMICAL PHYSICS, 159, 044904 (2023). (DOI: 10.1063/5.0153938) (abstract)
PyL3dMD: Python LAMMPS 3D molecular descriptors package, P Panwar and QP Yang and A Martini, JOURNAL OF CHEMINFORMATICS, 15, 69 (2023). (DOI: 10.1186/s13321-023-00737-5) (abstract)
Partial proton ordering during phase transition in Friedel's salt, AA Glushak and GS Smirnov, APPLIED CLAY SCIENCE, 243, 107072 (2023). (DOI: 10.1016/j.clay.2023.107072) (abstract)
Molecular simulation and machine learning tools to predict bioglass modulus of elasticity, VFS Alencar and JCA Oliveira and AS Pereira and SMP Lucena, JOURNAL OF NON-CRYSTALLINE SOLIDS, 618, 122507 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122507) (abstract)
Strain sensitivity and microscopic deformation mechanism of graphene foam containing active nanoparticles under magnetic fields, MB Khan and C Wang and S Wang and SH Chen, MECHANICS OF MATERIALS, 184, 104752 (2023). (DOI: 10.1016/j.mechmat.2023.104752) (abstract)
Machine-learned acceleration for molecular dynamics in CASTEP, TK Stenczel and Z El-Machachi and G Liepuoniute and JD Morrow and AP Bartok and MIJ Probert and G Csanyi and VL Deringer, JOURNAL OF CHEMICAL PHYSICS, 159, 044803 (2023). (DOI: 10.1063/5.0155621) (abstract)
Unconventional colloidal aggregation in chiral bacterial baths, D Grober and I Palaia and MC Uçar and E Hannezo and A Saric and J Palacci, NATURE PHYSICS, 19, 1680-+ (2023). (DOI: 10.1038/s41567-023-02136-x) (abstract)
Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials, GA Marchant and MA Caro and B Karasulu and LB Pártay, NPJ COMPUTATIONAL MATERIALS, 9, 131 (2023). (DOI: 10.1038/s41524-023-01081-w) (abstract)
Multi-aspect simulation insight on thermolysis mechanism and interaction of NTO/HMX-based plastic-bonded explosives: a new conception of the mixed explosive model, XF Yuan and Y Huang and SH Zhang and RJ Gou and SF Zhu and QJ Guo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 20951-20968 (2023). (DOI: 10.1039/d3cp00494e) (abstract)
Computational Framework Combining Quantum Mechanics, Molecular Dynamics, and Deep Neural Networks to Evaluate the Intrinsic Properties of Materials, A Lanjan and Z Moradi and S Srinivasan, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 6603-6613 (2023). (DOI: 10.1021/acs.jpca.3c02887) (abstract)
Role of stacking fault energy in confined layer slip in nanolaminated Cu, WS Ji and WR Jian and YQ Su and SZ Xu and IJ Beyerlein, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08779-8) (abstract)
Impact of surface physisorption on gas scattering dynamics, YC Chen and L Gibelli and J Li and MK Borg, JOURNAL OF FLUID MECHANICS, 968, A4 (2023). (DOI: 10.1017/jfm.2023.496) (abstract)
Research on the dynamic plasticity mechanism of additive manufactured nickel-chromium-molybdenum corrosion-resistant alloy steel under impact load, ZP Hao and JC Hu and YH Fan and LJ Li and LH Kong, ENGINEERING FAILURE ANALYSIS, 152, 107503 (2023). (DOI: 10.1016/j.engfailanal.2023.107503) (abstract)
Development of a machine-learning interatomic potential for uranium under the moment tensor potential framework, HJ Chen and DW Yuan and HY Geng and WY Hu and BW Huang, COMPUTATIONAL MATERIALS SCIENCE, 229, 112376 (2023). (DOI: 10.1016/j.commatsci.2023.112376) (abstract)
Investigations on thermomechanical and structure properties of pure and wet polyimine networks by molecular dynamics simulations, KY Zhang and YG Sun and H Yang and YF Guo, MATERIALS TODAY COMMUNICATIONS, 36, 106758 (2023). (DOI: 10.1016/j.mtcomm.2023.106758) (abstract)
Atomistic insight into the defect-induced tunable plasticity and electronic properties of tetragonal zirconia, S Fazeli and P Brault and A Caillard and AL Thomann and E Millon and S Atmane and C Coutanceau, MATERIALS TODAY COMMUNICATIONS, 36, 106731 (2023). (DOI: 10.1016/j.mtcomm.2023.106731) (abstract)
Mechanical properties and pore network connectivity of sodium montmorillonite as predicted by a coarse-grained molecular model, YT Zhang and G Opletal and S Briggs and WJ Binns and LK Béland, APPLIED CLAY SCIENCE, 243, 107077 (2023). (DOI: 10.1016/j.clay.2023.107077) (abstract)
Beyond Orowan hardening: Mapping the four distinct mechanisms associated with dislocation-precipitate interaction, SY Peng and ZL Wang and J Li and QH Fang and YJ Wei, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103710 (2023). (DOI: 10.1016/j.ijplas.2023.103710) (abstract)
Achieving strength-ductility synergy in metallic glasses via electric current-enhanced structural fluctuations, HP Ding and P Gong and W Chen and Z Peng and HT Bu and M Zhang and XF Tang and JS Jin and L Deng and GQ Xie and XY Wang and KF Yao and J Schroers, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103711 (2023). (DOI: 10.1016/j.ijplas.2023.103711) (abstract)
Equation of state for active matter, S Cameron and M Mosayebi and R Bennett and TB Liverpool, PHYSICAL REVIEW E, 108, 014608 (2023). (DOI: 10.1103/PhysRevE.108.014608) (abstract)
Nonmonotonous Translocation Time of Polymers across Pores, E Locatelli and V Bianco and C Valeriani and P Malgaretti, PHYSICAL REVIEW LETTERS, 131, 048101 (2023). (DOI: 10.1103/PhysRevLett.131.048101) (abstract)
AlphaMat: a material informatics hub connecting data, features, models and applications, ZL Wang and A Chen and KH Tao and JF Cai and YQ Han and J Gao and SM Ye and SW Wang and I Ali and JJ Li, NPJ COMPUTATIONAL MATERIALS, 9, 130 (2023). (DOI: 10.1038/s41524-023-01086-5) (abstract)
Conformation and Dynamics along the Chain Contours of Polymer-Grafted Nanoparticles, Y Wei and QH Chen and HH Zhao and PW Duan and LQ Zhang and J Liu, LANGMUIR, 39, 11003-11015 (2023). (DOI: 10.1021/acs.langmuir.3c01238) (abstract)
A Molecular Dynamics Study on Nanobubble Coalescence Events in Heterogeneous Nucleation on a Hydrophilic Surface, LL Li and XD Li and I Cole and SCP Cheung, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 16949-16957 (2023). (DOI: 10.1021/acs.iecr.3c01392) (abstract)
Quantitative Simulations of Siloxane Adsorption in Metal-Organic Frameworks, JY Chng and DS Sholl, ACS APPLIED MATERIALS & INTERFACES, 15, 37828-37836 (2023). (DOI: 10.1021/acsami.3c07158) (abstract)
Anisotropic crystal orientations dependent mechanical properties and fracture mechanisms in zinc blende ZnTe nanowires, ASMJ Islam and MS Islam and MS Hasan and K Hosen and MS Akbar and AG Bhuiyan and J Park, RSC ADVANCES, 13, 22800-22813 (2023). (DOI: 10.1039/d3ra03825d) (abstract)
Molecular Structure and Conformational Design of Donor-Acceptor Conjugated Polymers to Enable Predictable Optoelectronic Property, ZQ Cao and SA Tolba and ZF Li and GT Mason and Y Wang and CW Do and S Rondeau-Gagné and WJ Xia and XD Gu, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202302178) (abstract)
Molecular Insight into the Effects of Clustering on the Dynamics of Ionomers in Solutions, SS Mohottalalage and C Kosgallana and M Senanayake and S Wijesinghe and NC Osti and D Perahia, ACS MACRO LETTERS, 12, 1118-1124 (2023). (DOI: 10.1021/acsmacrolett.3c00353) (abstract)
Molecular dynamics exploration of helium bubble nucleation and growth mechanisms in Fe70Ni11Cr19 austenitic stainless steel, XW Zhou, RSC ADVANCES, 13, 23236-23243 (2023). (DOI: 10.1039/d3ra03969b) (abstract)
A hollow void catalyst of Co@C(Z-d)@void@CeO2 for enhancing the performance and stability of the Fischer-Tropsch synthesis, M Safari and A Haghtalab and FA Roghabadi, RSC ADVANCES, 13, 23223-23235 (2023). (DOI: 10.1039/d3ra04884e) (abstract)
Molecular dynamics simulations of electrified interfaces including the metal polarisation, S Ntim and M Sulpizi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp01472j) (abstract)
Ultralow reaction barriers for CO oxidation in Cu-Au nanoclusters, AA Mikhailova and SV Lepeshkin and VS Baturin and AP Maltsev and YA Uspenskii and AR Oganov, NANOSCALE (2023). (DOI: 10.1039/d3nr02044d) (abstract)
Viscosity evolution of water glycol in deep-sea environment at high pressure and low temperature, X Dingcheng and D Yipan and W Zhenyao and L Tianhao and L Yinshui, JOURNAL OF MOLECULAR LIQUIDS, 387, 122387 (2023). (DOI: 10.1016/j.molliq.2023.122387) (abstract)
A microcracking-based model for the dynamic failure of carbon/carbon composites, QL Shen and GM Yang and CX Xiao and Q Song and HJ Li and XY Yao and M Fu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 260, 108625 (2023). (DOI: 10.1016/j.ijmecsci.2023.108625) (abstract)
Atomistic characterization of multi nano-crystal formation process in Fe-Cr-Ni alloy during directional solidification: Perspective to the additive manufacturing, S Kumar and S Nandi and SK Pattanayek and M Madan and B Kaushik and R Kumar and KG Krishna, MATERIALS CHEMISTRY AND PHYSICS, 308, 128242 (2023). (DOI: 10.1016/j.matchemphys.2023.128242) (abstract)
Deep learning modeling in microscopy imaging: A review of materials science applications, M Ragone and R Shahabazian-Yassar and F Mashayek and V Yurkiv, PROGRESS IN MATERIALS SCIENCE, 138, 101165 (2023). (DOI: 10.1016/j.pmatsci.2023.101165) (abstract)
Interplay of shell evolution and oxidation depth on the ignition and combustion behavior of aluminum nanoparticles, YM Lu and LL Ye and F Wang and L Zhang and YB Bi and HY Cong and MS Bi, FUEL, 353, 129260 (2023). (DOI: 10.1016/j.fuel.2023.129260) (abstract)
Third element diffusion induced amorphization of NiTi in a NiTi-Nb nanocomposite, S Bakhtiari and A Agrawal and H Yang and R Mirzaeifar and LS Cui and DQ Jiang and YN Liu, ACTA MATERIALIA, 257, 119180 (2023). (DOI: 10.1016/j.actamat.2023.119180) (abstract)
Lattice thermal conductivity calculation of phosphorene using molecular dynamics and spectral energy density, N Naghdiani and AAS Dodaran, SOLID STATE COMMUNICATIONS, 371, 115263 (2023). (DOI: 10.1016/j.ssc.2023.115263) (abstract)
Dependence of simulated radiation damage on crystal structure and atomic misfit in metals, JC Stimac and C Serrao and JK Mason, JOURNAL OF NUCLEAR MATERIALS, 585, 154633 (2023). (DOI: 10.1016/j.jnucmat.2023.154633) (abstract)
Atomistic modeling of Mg-Al-Zn solid-liquid interfacial free energy, YC Sun and YG Chen, COMPUTATIONAL MATERIALS SCIENCE, 229, 112398 (2023). (DOI: 10.1016/j.commatsci.2023.112398) (abstract)
Spatial stress correlations in strong colloidal gel systems, DS Dagur and C Mondal and S Roy, PHYSICAL REVIEW B, 108, 024106 (2023). (DOI: 10.1103/PhysRevB.108.024106) (abstract)
Charge carrier transport properties of twin domains in halide perovskites, D Kim and JS Yun and A Sagotra and A Mattoni and P Sharma and J Kim and DS Lee and S Lim and P O'Reilly and L Brinkman and MA Green and SJ Huang and A Ho-Baillie and C Cazorla and J Seidel, JOURNAL OF MATERIALS CHEMISTRY A, 11, 16743-16754 (2023). (DOI: 10.1039/d3ta02565a) (abstract)
Developing Hybrid All-Atom and Ultra-Coarse-Grained Models to Investigate Taxol-Binding and Dynein Interactions on Microtubules, JY Zha and F Xia, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5621-5632 (2023). (DOI: 10.1021/acs.jctc.3c00275) (abstract)
Coarse-Grained Molecular Simulation of Bolapolyphiles with a Multident Lateral Chain: Formation and Structural Analysis of Cubic Network Phases, YY Sun and FA Escobedo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1519-1537 (2023). (DOI: 10.1021/acs.jctc.3c00395) (abstract)
Molecular simulations of the vapour-liquid coexistence curve of square- well dimer fluids, F Sastre and FJ Blas, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2023.2238092) (abstract)
Investigation of mechanical properties and structural integrity of graphene aerogels via molecular dynamics simulations, BW Zheng and C Liu and Z Li and C Carraro and R Maboudian and DG Senesky and GX Gu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 21897-21907 (2023). (DOI: 10.1039/d3cp02585c) (abstract)
Sequential transmutation of prismatic dislocations during {1122} twin- slip interaction in titanium, S Zhou and P Chen and M Zha and YF Zhu and B Li and HY Wang, SCRIPTA MATERIALIA, 236, 115678 (2023). (DOI: 10.1016/j.scriptamat.2023.115678) (abstract)
Design and mechanical properties of SiC reinforced Gd2O3/6061Al neutron shielding composites, XP Lian and WR Xu and P Zhang and WX Wang and L Xie and XP Chen, CERAMICS INTERNATIONAL, 49, 27707-27715 (2023). (DOI: 10.1016/j.ceramint.2023.04.092) (abstract)
Atomistic modeling of metal-nonmetal interphase boundary diffusion, I Chesser and RK Koju and A Vellore and Y Mishin, ACTA MATERIALIA, 257, 119172 (2023). (DOI: 10.1016/j.actamat.2023.119172) (abstract)
Effect of ultrasonic vibration on the deformation through indentation test and molecular dynamics simulation, ZY Zhou and QY Zheng and Y Li and ZG Jiang and ZP Yuan and ZY Piao, MECHANICS OF MATERIALS, 184, 104744 (2023). (DOI: 10.1016/j.mechmat.2023.104744) (abstract)
An automated and portable method for selecting an optimal GPU frequency, G Ali and M Side and S Bhalachandra and NJ Wright and Y Chen, FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE, 149, 71-88 (2023). (DOI: 10.1016/j.future.2023.07.011) (abstract)
Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling, M Crippa and A Cardellini and C Caruso and GM Pavan, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2300565120 (2023). (DOI: 10.1073/pnas.2300565120) (abstract)
Many-body mechanochemistry: Intramolecular stran in condensed matter chemistry, BW Hamilton and A Strachan, PHYSICAL REVIEW MATERIALS, 7, 075601 (2023). (DOI: 10.1103/PhysRevMaterials.7.075601) (abstract)
Development of a new quantum trajectory molecular dynamics framework, P Svensson and T Campbell and F Graziani and Z Moldabekov and N Lyu and VS Batista and S Richardson and SM Vinko and G Gregori, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 381, 20220325 (2023). (DOI: 10.1098/rsta.2022.0325) (abstract)
Dynamic topological domain walls driven by lithium intercalation in graphene, Y Endo and X Yan and M Li and R Akiyama and C Brandl and JZ Liu and R Hobara and S Hasegawa and WS Wan and KS Novoselov and WX Tang, NATURE NANOTECHNOLOGY, 18, 1154-+ (2023). (DOI: 10.1038/s41565-023-01463-7) (abstract)
Molecular Weight Dependence of Surface Tension of Poly(ethylene oxide) Solution, JW Zhang and L Qian and JJ Zhou and GZ Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6743-6750 (2023). (DOI: 10.1021/acs.jpcb.3c01719) (abstract)
Primary radiation damage in tungsten-based high-entropy alloy: Interatomic potential and collision cascade simulations, YC Chen and XC Liao and RY Qiu and LX Liu and WY Hu and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 585, 154646 (2023). (DOI: 10.1016/j.jnucmat.2023.154646) (abstract)
Suppression of volume expansion in Sn-M (M= Cu, Mn, Ni) alloy anode materials for sodium ion battery, Y Kim and BJ Lee, JOURNAL OF POWER SOURCES, 580, 233438 (2023). (DOI: 10.1016/j.jpowsour.2023.233438) (abstract)
Surface Heterogeneity Affects Adsorption Selectivity for Co2 Over Ch4 in Bare Mesostructured Silica with 2D Hexagonal Symmetry and Different Pore Size, P Carta and MA Scorciapino, ADVANCED MATERIALS INTERFACES, 10 (2023). (DOI: 10.1002/admi.202300196) (abstract)
Sub-Micrometer Phonon Mean Free Paths in Metal-Organic Frameworks Revealed by Machine Learning Molecular Dynamics Simulations, PH Ying and T Liang and K Xu and J Zhang and JB Xu and Z Zhong and ZY Fan, ACS APPLIED MATERIALS & INTERFACES, 15, 36412-36422 (2023). (DOI: 10.1021/acsami.3c07770) (abstract)
CoFeNiTix and CrFeNiTix high entropy alloy thin films microstructure formation, AY Liang and DC Goodelman and AM Hodge and D Farkas and PS Branicio, ACTA MATERIALIA, 257, 119163 (2023). (DOI: 10.1016/j.actamat.2023.119163) (abstract)
Atomistic simulation of hardening in bcc iron-based alloys caused by nanoprecipitates, AV Karavaev and PV Chirkov and RM Kichigin and VV Dremov, COMPUTATIONAL MATERIALS SCIENCE, 229, 112383 (2023). (DOI: 10.1016/j.commatsci.2023.112383) (abstract)
Directional oxygen diffusion in Cu1.5Mn1.5O4 crystals for long reversible thermochemistry, JL Deng and CD Gu and HR Xu and G Xiao, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 260, 112474 (2023). (DOI: 10.1016/j.solmat.2023.112474) (abstract)
Thermodynamic and Transport Properties of H2/H2O/NaB(OH)4 Mixtures Using the Delft Force Field (DFF/B(OH)4-), P Habibi and JRT Postma and JT Padding and P Dey and TJH Vlugt and OA Moultos, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 11992-12005 (2023). (DOI: 10.1021/acs.iecr.3c01422) (abstract)
Critical dehydrogenation steps of perhydro-N-ethylcarbazole on Ru(0001) surface, CG Tang and P Permude and SX Fei and TJ Frankcombe and SC Smith and Y Liu, COMPUTATIONAL MATERIALS SCIENCE, 229, 112373 (2023). (DOI: 10.1016/j.commatsci.2023.112373) (abstract)
Simulation studies of the stability and growth kinetics of Pt-Sn phases using a machine learning interatomic potential, GY Shi and HJ Sun and SY Wang and H Jiang and C Zhang and F Zhang and KM Ho and CZ Wang, COMPUTATIONAL MATERIALS SCIENCE, 229, 112388 (2023). (DOI: 10.1016/j.commatsci.2023.112388) (abstract)
Investigation of Li2O/Na2O effect on the atomic structure and mechanical properties of aluminosilicate glasses using molecular dynamics simulation, Raman and NMR spectroscopy, Y Yang and J Han and H Zhai and Q Jiang and BJ Wang and LF Shi and SY Chen and XF Wang and X Cao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 617, 122504 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122504) (abstract)
MD-Bench: A performance-focused prototyping harness for state-of-the- art short-range molecular dynamics algorithms, RRL Machado and J Eitzinger and J Laukemann and G Hager and H Koestler and G Wellein, FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE, 149, 25-38 (2023). (DOI: 10.1016/j.future.2023.06.023) (abstract)
Ultrathin liquid film nucleate boiling on grooved surfaces with variational aspect ratio, ZR Li and ZY Wang and W Shao and Q Cao and Z Cui, THERMAL SCIENCE AND ENGINEERING PROGRESS, 43, 102023 (2023). (DOI: 10.1016/j.tsep.2023.102023) (abstract)
Numerical simulation of nano-cutting behaviors for polycrystalline ?-TiAl alloy: The effect of grain sizes, H Cao and ZT Guo and RC Feng and HY Li and R Fu and YC Zhou and JH Liu, JOURNAL OF MANUFACTURING PROCESSES, 102, 169-181 (2023). (DOI: 10.1016/j.jmapro.2023.07.047) (abstract)
Elastocaloric Effect in Graphene Kirigami, LAR Ribeiro Junior and MLP Junior and AF Fonseca, NANO LETTERS, 23, 8801-8807 (2023). (DOI: 10.1021/acs.nanolett.3c02260) (abstract)
Tetrabutylammonium Tribromide-Induced Synthesis of Silver Nanowires with Ultrahigh Aspect Ratio for a Flexible Transparent Film, ZY Fan and JY Wang and LL He and B Shen and J Chen and HM Mao and Y Ren and JA Yin and H Cui and HW Yang, LANGMUIR, 39, 10651-10659 (2023). (DOI: 10.1021/acs.langmuir.3c01264) (abstract)
Brittle to ductile transition during compression of glassy nanoparticles studied in molecular dynamics simulations, M Akl and LP Huang and YF Shi, JOURNAL OF APPLIED PHYSICS, 134, 035104 (2023). (DOI: 10.1063/5.0151127) (abstract)
Transport coefficients for ion and solvent coupling. The case of the lithium-ion battery electrolyte, S Kjelstrup and AF Gunnarshaug and O Gullbrekken and SK Schnell and A Lervik, JOURNAL OF CHEMICAL PHYSICS, 159, 034104 (2023). (DOI: 10.1063/5.0158623) (abstract)
Solubility of NaCl under anisotropic stress state, BM Hawchar and T Honorio and M Vandamme and F Osselin and JM Pereira and L Brochard, JOURNAL OF CHEMICAL PHYSICS, 159, 034703 (2023). (DOI: 10.1063/5.0156229) (abstract)
Does supercooled water retain its universal nucleation behavior under shear at high pressure?, S Srirangam and M Bhendale and JK Singh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 21528-21537 (2023). (DOI: 10.1039/d3cp01605f) (abstract)
What do far-infrared spectra of solitary water in "water-in-solvent" systems reveal about water's solvation and dynamics?, S Palchowdhury and K Mukherjee and M Maroncelli, JOURNAL OF CHEMICAL PHYSICS, 159, 034502 (2023). (DOI: 10.1063/5.0156511) (abstract)
Diffusion of small anti-Schottky clusters in UO2, A Garmon and XY Liu and D Andersson and D Perez, JOURNAL OF NUCLEAR MATERIALS, 585, 154630 (2023). (DOI: 10.1016/j.jnucmat.2023.154630) (abstract)
Pyrolysis mechanism of R601a/R245fa mixture: A ReaxFF-MD and DFT study, W Liu and W Yu and N Wang and J Chen and AJ Shen, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1227, 114244 (2023). (DOI: 10.1016/j.comptc.2023.114244) (abstract)
The mechanism of hcp-bcc phase transformation in Mg single crystal under high pressure, JN Zhou and YF Guo and JY Ren and XZ Tang, SCRIPTA MATERIALIA, 236, 115670 (2023). (DOI: 10.1016/j.scriptamat.2023.115670) (abstract)
Twin junctions with geometric compatibility and mobility in titanium and magnesium, H Guo and JH Zhang and XX Li and DS Xu and H Wang and SJ Zheng and YJ Ma and R Yang, SCRIPTA MATERIALIA, 236, 115674 (2023). (DOI: 10.1016/j.scriptamat.2023.115674) (abstract)
Interaction between 1/2 110 {001} dislocations and {110} prismatic loops in uranium dioxide: Implications for strain-hardening under irradiation, M Borde and L Dupuy and A Pivano and B Michel and D Rodney and J Amodeo, INTERNATIONAL JOURNAL OF PLASTICITY, 168, 103702 (2023). (DOI: 10.1016/j.ijplas.2023.103702) (abstract)
Shed light on new growth pattern in rapid solidified Ta metal: MD simulation, DFT calculation and CALYPSO search, YQ Jiang and J Lv and WX He and P Peng, VACUUM, 216, 112423 (2023). (DOI: 10.1016/j.vacuum.2023.112423) (abstract)
Theoretical study on the pyrolysis process of POSS nanocomposites based on the molecular vibration frequency, Y Kim and J Choi, POLYMER DEGRADATION AND STABILITY, 216, 110480 (2023). (DOI: 10.1016/j.polymdegradstab.2023.110480) (abstract)
Meso-timescale atomistic simulations on coalescence process of He bubbles in Fe by SEAKMC method, Y Yamamoto and S Hayakawa and T Okita and M Itakura, COMPUTATIONAL MATERIALS SCIENCE, 229, 112389 (2023). (DOI: 10.1016/j.commatsci.2023.112389) (abstract)
Transition dynamics and metastable states during premelting and freezing of ice surfaces, SF Cui and HX Chen, PHYSICAL REVIEW B, 108, 045413 (2023). (DOI: 10.1103/PhysRevB.108.045413) (abstract)
Pseudo-Ferroelectric Domain-Wall in Perovskite Ferroelectric Thin Films, J Song and MY Gong and MF Tsai and YC Ma and HY Ma and Y Liu and YH Chu and R Huang and J Ouyang and J Wang and TX Fan, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202300330) (abstract)
Molecular Dynamics Studies of the Ho(III) Aqua-tris(dibenzoylmethane) Complex: Role of Water Dynamics, T Ohkubo and N Komiyama and H Masu and K Kishikawa and M Kohri, INORGANIC CHEMISTRY, 62, 11897-11909 (2023). (DOI: 10.1021/acs.inorgchem.3c01277) (abstract)
Large-Scale Molecular Dynamics Elucidates the Mechanics of Reinforcement in Graphene-Based Composites, JL Suter and M Vassaux and PV Coveney, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202302237) (abstract)
An Efficient Reactive Force Field without Explicit Coordination Dependence for Studying Caustic Aluminum Chemistry, M Pouvreau and Q Guo and HW Wang and GK Schenter and CI Pearce and AE Clark and KM Rosso, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 6743-6748 (2023). (DOI: 10.1021/acs.jpclett.3c01176) (abstract)
Numerical Study of Metachronal Wave-Modulated Locomotion in Magnetic Cilia Carpets, H Jiang and HR Gu and BJ Nelson and T Zhang, ADVANCED INTELLIGENT SYSTEMS (2023). (DOI: 10.1002/aisy.202300212) (abstract)
Shear Thinning from Bond Orientation in Model Unentangled Bottlebrush Polymer Melts, U Gurel and A Giuntoli, MACROMOLECULES, 56, 5708-5717 (2023). (DOI: 10.1021/acs.macromol.3c01061) (abstract)
Mixed modifier effects on structural, mechanical, chemical, and mechanochemical properties of sodium calcium aluminosilicate glass, HS Liu and AL Ogrinc and YA Lin and C Wilkinson and K Doss and AL Fry and CH Qu and HT He and TM Gross and NJ Smith and JC Mauro and SH Kim, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 6541-6554 (2023). (DOI: 10.1111/jace.19319) (abstract)
Structure Formation in an Ionic Liquid Wetting Layer: A Combined STM, IRAS, DFT and MD Study of C2C1ImOTf on Au(111), H Bühlmeyer and J Hauner and R Eschenbacher and J Steffen and S Trzeciak and N Taccardi and A Görling and D Zahn and P Wasserscheid and J Libuda, CHEMISTRY-A EUROPEAN JOURNAL, 29 (2023). (DOI: 10.1002/chem.202301328) (abstract)
Machine learning approaches for the optimization of packing densities in granular matter, A Baule and E Kurban and K Liu and HA Makse, SOFT MATTER, 19, 6875-6884 (2023). (DOI: 10.1039/d2sm01430k) (abstract)
An efficient three-dimensional numerical simulation of particle acoustic agglomeration with fine-grained parallelization on graphical processing unit, JZ Liu and XD Li, POWDER TECHNOLOGY, 428, 118811 (2023). (DOI: 10.1016/j.powtec.2023.118811) (abstract)
Elastic modelling of lattice distortions in concentrated random alloys, B Sboui and D Rodney and PA Geslin, ACTA MATERIALIA, 257, 119117 (2023). (DOI: 10.1016/j.actamat.2023.119117) (abstract)
Effects of grain boundary and chemical short-range order on mechanical properties of NiCoCr multi-principal element alloys: A molecular dynamics simulations, R Akter and M Khan and MNM Nobin and MS Ali and MM Hossain and MZ Rahaman and ML Ali, MATERIALS TODAY COMMUNICATIONS, 36, 106630 (2023). (DOI: 10.1016/j.mtcomm.2023.106630) (abstract)
Habit plane of δ-hydride in α-zirconium: Atomistic simulations, C Dai and M Welland, JOURNAL OF NUCLEAR MATERIALS, 585, 154626 (2023). (DOI: 10.1016/j.jnucmat.2023.154626) (abstract)
Atomic simulation study on the effect of nanotwin on the compression behavior of Mg-Y alloys, WW Mei and QA Li and XY Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 6369-6379 (2023). (DOI: 10.1016/j.jmrt.2023.07.067) (abstract)
Degrees of freedom of atoms in a rigid molecule for local temperature calculation in molecular dynamics simulation, H Matsubara and D Surblys and T Ohara, MOLECULAR SIMULATION, 49, 1365-1372 (2023). (DOI: 10.1080/08927022.2023.2232466) (abstract)
Open-Source Machine Learning in Computational Chemistry, A Hagg and KN Kirschner, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 63, 4505-4532 (2023). (DOI: 10.1021/acs.jcim.3c00643) (abstract)
Nanoparticle-filled ABC Star Triblock Copolymers: A Dissipative Particle Dynamics Study, M Yan and YT Zhang and XH Wang, CHINESE JOURNAL OF POLYMER SCIENCE (2023). (DOI: 10.1007/s10118-023-3021-4) (abstract)
Three-dimensional ordering of water molecules reflecting hydroxyl groups on sapphire (001) and α-quartz (100) surfaces, S Nagai and S Urata and K Suga and T Fukuma and Y Hayashi and K Miyazawa, NANOSCALE, 15, 13262-13271 (2023). (DOI: 10.1039/d3nr02498a) (abstract)
Water nanolayer facilitated solitary-wave-like blisters in MoS2 thin films, EZ Wang and ZX Xiong and ZK Chen and ZQ Xin and HC Ma and HT Ren and BL Wang and J Guo and YF Sun and XW Wang and CY Li and XY Li and K Liu, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-40020-7) (abstract)
Improved anti-adhesive wear performance of rail/armature pair via interfacial energy modulation for electromagnetic launching applications, TT Lu and DP Hua and BL An and MA Hafeez and J Pan and LX Chen and JY Lu and Q Zhou and C Zhang and L Liu, SCRIPTA MATERIALIA, 236, 115677 (2023). (DOI: 10.1016/j.scriptamat.2023.115677) (abstract)
Autonomous healing of fatigue cracks via cold welding, CM Barr and T Duong and DC Bufford and Z Milne and A Molkeri and NM Heckman and DP Adams and A Srivastava and K Hattar and MJ Demkowicz and BL Boyce, NATURE (2023). (DOI: 10.1038/s41586-023-06223-0) (abstract)
Unveiling the site-dependent characteristics and atomic mechanism of graphene growth on the polycrystalline diamond: Insight from the experiments and ReaxFF studies, SD Chen and QS Bai and HF Wang and SC Wang, CARBON, 213, 118303 (2023). (DOI: 10.1016/j.carbon.2023.118303) (abstract)
A thermodynamically consistent non-isothermal phase-field model for selective laser sintering, CG Liang and Y Yin and WX Wang and M Yi, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 259, 108602 (2023). (DOI: 10.1016/j.ijmecsci.2023.108602) (abstract)
Influence of temperature on the microstructural evolution of SIMP and T91 steels in liquid lead-bismuth eutectic: Experiments and molecular dynamics simulations, ZW Ma and T Zhou and P Jin and X Gao and C Liu and HL Chang and LL Pang and TL Shen and ZG Wang, CORROSION SCIENCE, 222, 111411 (2023). (DOI: 10.1016/j.corsci.2023.111411) (abstract)
Effect of fracture behavior variables on hydraulic fracturing optimization by adding graphene nanosheets to sand/water mixtures: A molecular dynamics approach, W Zhu and F Saberi and SM Sajadi and N Nasajpour-Esfahani and M Hekmatifar and A Alizadeh and D Toghraie and R Sabetvand, JOURNAL OF MOLECULAR LIQUIDS, 387, 122585 (2023). (DOI: 10.1016/j.molliq.2023.122585) (abstract)
Machine learning-assisted MD simulation of melting in superheated AlCu validates the Classical Nucleation Theory, AO Tipeev and RE Ryltsev and NM Chtchelkatchev and S Ramprakash and ED Zanotto, JOURNAL OF MOLECULAR LIQUIDS, 387, 122606 (2023). (DOI: 10.1016/j.molliq.2023.122606) (abstract)
Unconventional ferroelectric domain switching dynamics in CuInP2S6 from first principles, R He and H Wang and FC Liu and S Liu and HF Liu and ZC Zhong, PHYSICAL REVIEW B, 108, 024305 (2023). (DOI: 10.1103/PhysRevB.108.024305) (abstract)
Defect engineering for thermal transport properties of nanocrystalline molybdenum diselenide, S Sabbaghi and V Bazargan and E Hosseinian, NANOSCALE, 15, 12634-12647 (2023). (DOI: 10.1039/d3nr01839c) (abstract)
ReaxFF reactive force field model enables accurate prediction of physiochemical and mechanical properties of crystalline and amorphous shape-memory polyurethane, MM Afroz and YK Shin and ACT van Duin and KD Li-Oakey, JOURNAL OF APPLIED POLYMER SCIENCE, 140, e54466 (2023). (DOI: 10.1002/app.54466) (abstract)
SOURSOP: A Python Package for the Analysis of Simulations of Intrinsically Disordered Proteins, JM Lalmansingh and AT Keeley and KM Ruff and RV Pappu and AS Holehouse, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5609-5620 (2023). (DOI: 10.1021/acs.jctc.3c00190) (abstract)
Multi-reward reinforcement learning based development of inter-atomic potential models for silica, A Koneru and HY Chan and S Manna and TD Loeffler and D Dhabal and AA Bertolazzo and V Molinero and SKRS Sankaranarayanan, NPJ COMPUTATIONAL MATERIALS, 9, 125 (2023). (DOI: 10.1038/s41524-023-01074-9) (abstract)
Temperature dependence of O solubility in liquid Na by atomistic simulation of Na(l)-Na2O(s) interfaces using corrected machine learning potential: a step towards simulating Na combustion, C Kim and T Oda, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 20933-20946 (2023). (DOI: 10.1039/d3cp01348k) (abstract)
Chemistry of zipping reactions in mesoporous carbon consisting of minimally stacked graphene layers, T Xia and T Yoshii and K Nomura and K Wakabayashi and ZZ Pan and T Ishii and H Tanaka and T Mashio and J Miyawaki and T Otomo and K Ikeda and Y Sato and M Terauchi and T Kyotani and H Nishihara, CHEMICAL SCIENCE, 14, 8448-8457 (2023). (DOI: 10.1039/d3sc02163g) (abstract)
On the variability of grain boundary mobility in the isoconfigurational ensemble, AQ Qiu and I Chesser and E Holm, ACTA MATERIALIA, 257, 119075 (2023). (DOI: 10.1016/j.actamat.2023.119075) (abstract)
Numerical study on the ductility improvement mechanism of dilute Mg-Ca alloys, LJ Liu and M Miyake and L Li and WL Jia and Y Shibutani, COMPUTATIONAL MATERIALS SCIENCE, 228, 112381 (2023). (DOI: 10.1016/j.commatsci.2023.112381) (abstract)
Saddle point search with dynamic active volume, T Liang and HX Xu, COMPUTATIONAL MATERIALS SCIENCE, 228, 112354 (2023). (DOI: 10.1016/j.commatsci.2023.112354) (abstract)
Grain size dependence of microstructure and mechanical properties of nanocrystalline TC4 alloy studied by molecular dynamic simulation, K Ma and HY Sun and Y Qi and X Ma, PHYSICS LETTERS A, 481, 129000 (2023). (DOI: 10.1016/j.physleta.2023.129000) (abstract)
Nitric oxide-mediated S-nitrosylation of IAA17 protein in intrinsically disordered region represses auxin signaling, HW Jing and XL Yang and RJ Emenecker and J Feng and J Zhang and MRA de Figueiredo and P Chaisupa and RC Wright and AS Holehouse and LC Strader and JR Zuo, JOURNAL OF GENETICS AND GENOMICS, 50, 473-485 (2023). (DOI: 10.1016/j.jgg.2023.05.001) (abstract)
Role of Anharmonicity in Dictating the Thermal Boundary Conductance across Interfaces Comprised of Two-Dimensional Materials, S Thakur and A Giri, PHYSICAL REVIEW APPLIED, 20, 014039 (2023). (DOI: 10.1103/PhysRevApplied.20.014039) (abstract)
Atomistic insights on the deformation mechanisms of amorphous/crystalline dual-phase high entropy alloys under nanoindentation, RC Han and HY Song and L Han and MR An, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 6027-6038 (2023). (DOI: 10.1016/j.jmrt.2023.07.066) (abstract)
Variation of Critical Crystallization Pressure for the Formation of Square Ice in Graphene Nanocapillaries, Z Zeng and K Sun and R Chen and MS Suo and ZZ Che and TY Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 14874-14882 (2023). (DOI: 10.1021/acs.jpcc.3c00619) (abstract)
Anisotropic Collective Variables with Machine Learning Potential for Ab Initio Crystallization of Complex Ceramics, YP Deng and SB Fu and JR Guo and X Xu and H Li, ACS NANO, 17, 14099-14113 (2023). (DOI: 10.1021/acsnano.3c04602) (abstract)
Gamma-ray irradiation effect on microstructure and physical performances of porous silica, QY Feng and HX Deng and BY Wang and B Li and X Xiang and L Li and B Zhong and S Li and XT Zu, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 6555-6564 (2023). (DOI: 10.1111/jace.19323) (abstract)
Diffusion and Gas Flow Dynamics in Partially Saturated Smectites, JP Owusu and K Karalis and NI Prasianakis and SV Churakov, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 14425-14438 (2023). (DOI: 10.1021/acs.jpcc.3c02264) (abstract)
Application of molecular dynamics simulation in the field of food enzymes: improving the thermal-stability and catalytic ability, ZL Huang and DW Ni and ZW Chen and YY Zhu and WL Zhang and WM Mu, CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION (2023). (DOI: 10.1080/10408398.2023.2238054) (abstract)
Enhanced hydrogen-gas permeation through rippled graphene, WQ Xiong and WQ Zhou and PZ Sun and SJ Yuan, PHYSICAL REVIEW B, 108 (2023). (DOI: 10.1103/PhysRevB.108.045408) (abstract)
Design of nanoporous materials for trace removal of benzene through high throughput screening, JP Yuan and XL Liu and M Li and H Wang, SEPARATION AND PURIFICATION TECHNOLOGY, 324, 124558 (2023). (DOI: 10.1016/j.seppur.2023.124558) (abstract)
Study of ageing and size effects in Nickel-Titanium shape memory alloy using molecular dynamics simulations, JY Chen and HK Yeddu, PHASE TRANSITIONS, 96, 596-606 (2023). (DOI: 10.1080/01411594.2023.2235061) (abstract)
Na2Ti3O7/C rods synthesized by modified sol-gel method as an anode material for sodium ion batteries and the revelation of Na+ intercalation, diffusion mechanism, FL Su and KS Dai and YM Kang and M Shui and J Shu, IONICS, 29, 4001-4012 (2023). (DOI: 10.1007/s11581-023-05119-3) (abstract)
Dislocation-mediated brittle-ductile transition of diamond under high pressure, P Wang and DX Zhou and HR Zhao and YC Lin and AM Nie and HT Wang, DIAMOND AND RELATED MATERIALS, 138, 110198 (2023). (DOI: 10.1016/j.diamond.2023.110198) (abstract)
A dynamic load balancing algorithm for CFD-DEM simulation with CPU-GPU heterogeneous computing, AQ Zhu and Q Chang and J Xu and W Ge, POWDER TECHNOLOGY, 428, 118782 (2023). (DOI: 10.1016/j.powtec.2023.118782) (abstract)
Effect of periodic image interactions on kink pair activation of screw dislocation, F Shuang and R Ji and LM Xiong and W Gao, COMPUTATIONAL MATERIALS SCIENCE, 228, 112369 (2023). (DOI: 10.1016/j.commatsci.2023.112369) (abstract)
Predicting mechanical properties of defective h-BN nanosheets using Data-Driven models, SA Mousavi and A Montazeri, COMPUTATIONAL MATERIALS SCIENCE, 228, 112380 (2023). (DOI: 10.1016/j.commatsci.2023.112380) (abstract)
Shock-induced deformation and spallation in CoCrFeMnNi high-entropy alloys at high strain-rates, WH Li and S Chen and Z Aitken and YW Zhang, INTERNATIONAL JOURNAL OF PLASTICITY, 168, 103691 (2023). (DOI: 10.1016/j.ijplas.2023.103691) (abstract)
Efficient machine learning of solute segregation energy based on physics-informed features, ZY Ma and ZL Pan, SCIENTIFIC REPORTS, 13 (2023). (DOI: 10.1038/s41598-023-38533-8) (abstract)
Mechanical Seed Mechanism to Facilitate Homogeneous Li Metal Growth, G Choi and Y Kim and J Choi and D Kim, ADVANCED ENERGY MATERIALS, 13 (2023). (DOI: 10.1002/aenm.202300816) (abstract)
Cross-platform hyperparameter optimization for machine learning interatomic potentials, DFT du Toit and VL Deringer, JOURNAL OF CHEMICAL PHYSICS, 159, 024803 (2023). (DOI: 10.1063/5.0155618) (abstract)
Reinforcement learning based hybrid bond-order coarse-grained interatomic potentials for exploring mesoscale aggregation in liquid- liquid mixtures, A Chandra and T Loeffler and HY Chan and XY Wang and GB Stephenson and MJ Servis and SKRS Sankaranarayanan, JOURNAL OF CHEMICAL PHYSICS, 159, 024114 (2023). (DOI: 10.1063/5.0151050) (abstract)
Application of machine-learning algorithms to predict the transport properties of Mie fluids, J Slepavicius and A Patti and JL McDonagh and C Avendano, JOURNAL OF CHEMICAL PHYSICS, 159, 024127 (2023). (DOI: 10.1063/5.0151123) (abstract)
Molecular Dynamics Simulation of Droplet Impact on a Hydrophobic 3D Elastic Surface, R Li and PZ Zhu and YM Xu and HS Lu and JC Rong, LANGMUIR, 39, 10280-10288 (2023). (DOI: 10.1021/acs.langmuir.3c01519) (abstract)
Nucleation of helium in pure liquid lithium, E Alvarez-Galera and J Marti and F Mazzanti and L Batet, JOURNAL OF CHEMICAL PHYSICS, 159, 024501 (2023). (DOI: 10.1063/5.0152704) (abstract)
PXLink: A simulation program of polymer crosslinking to study of polyamide membrane, C Zhang and GL Bu and MSJ Sajib and LD Meng and SY Xu and SZ Zheng and L Zhang and T Wei, COMPUTER PHYSICS COMMUNICATIONS, 291, 108840 (2023). (DOI: 10.1016/j.cpc.2023.108840) (abstract)
A synergistic effect of MXene/MWCNT enables self-healable and low percolation elastomer sensor: A combined experiment and all-atom molecular dynamics simulation, ZW Fu and QH Chen and JW He and S Li and R Ming and Y Wei and YH Xu and J Liu and LQ Zhang, COMPOSITES SCIENCE AND TECHNOLOGY, 242, 110155 (2023). (DOI: 10.1016/j.compscitech.2023.110155) (abstract)
Enhanced interlayer adhesion of wetted graphene oxide by confined water bridge, YY Zhao and K Zhou and YL Liu, JOURNAL OF CHEMICAL PHYSICS, 159, 024707 (2023). (DOI: 10.1063/5.0155956) (abstract)
Anisotropic molecular coarse-graining by force and torque matching with neural networks, MO Wilson and DM Huang, JOURNAL OF CHEMICAL PHYSICS, 159, 024110 (2023). (DOI: 10.1063/5.0143724) (abstract)
Equilibrium molecular dynamics evaluation of the solid-liquid friction coefficient: Role of timescales, H Oga and T Omori and L Joly and Y Yamaguchi, JOURNAL OF CHEMICAL PHYSICS, 159, 024701 (2023). (DOI: 10.1063/5.0155628) (abstract)
Structural transformations in single-crystalline AgPd nanoalloys from multiscale deep potential molecular dynamics, LF Guo and T Jin and S Shan and Q Tang and Z Li and CY Wang and JP Wang and BW Pan and Q Wang and FY Chen, JOURNAL OF CHEMICAL PHYSICS, 159, 024702 (2023). (DOI: 10.1063/5.0158918) (abstract)
AL4GAP: Active learning workflow for generating DFT-SCAN accurate machine-learning potentials for combinatorial molten salt mixtures, JC Guo and V Woo and DA Andersson and N Hoyt and M Williamson and I Foster and C Benmore and NE Jackson and G Sivaraman, JOURNAL OF CHEMICAL PHYSICS, 159, 024802 (2023). (DOI: 10.1063/5.0153021) (abstract)
Modeling the aqueous interface of amorphous TiO2 using deep potential molecular dynamics, ZT Ding and A Selloni, JOURNAL OF CHEMICAL PHYSICS, 159, 024706 (2023). (DOI: 10.1063/5.0157188) (abstract)
Effect of lattice distortion in high-entropy RE2Si2O7 and RE2SiO5 (RE=Ho, Er, Y, Yb, and Sc) on their thermal conductivity: Experimental and molecular dynamic simulation study, XY Liu and P Zhang and MZ Huang and Y Han and N Xu and Y Li and ZJ Zhang and W Pan and CL Wan, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 43, 6407-6415 (2023). (DOI: 10.1016/j.jeurceramsoc.2023.06.052) (abstract)
Structural, electronic, thermal and mechanical properties of C60-based fullerene two-dimensional networks explored by first-principles and machine learning, B Mortazavi, CARBON, 213, 118293 (2023). (DOI: 10.1016/j.carbon.2023.118293) (abstract)
Unveiling the effect of crystal orientation on gallium nitride cutting through MD simulation, YQ Wang and SY Zhang and H Xia and YQ Wu and H Huang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 259, 108619 (2023). (DOI: 10.1016/j.ijmecsci.2023.108619) (abstract)
High temperature interfacial dynamics in Nickel coated Aluminum nanoparticles, A Moitra, COMPUTATIONAL MATERIALS SCIENCE, 228, 112367 (2023). (DOI: 10.1016/j.commatsci.2023.112367) (abstract)
Evaluating the adhesion response of acrylonitrile-butadiene-styrene (ABS)/thermoplastic polyurethane (TPU) fused interface using multiscale simulation and experiments, JT Villada and GA Lyngdoh and R Paswan and B Oladipo and S Das, MATERIALS & DESIGN, 232, 112155 (2023). (DOI: 10.1016/j.matdes.2023.112155) (abstract)
End-to-end differentiability and tensor processing unit computing to accelerate materials' inverse design, H Liu and YH Liu and KV Li and ZJ Zhao and SS Schoenholz and ED Cubuk and P Gupta and M Bauchy, NPJ COMPUTATIONAL MATERIALS, 9, 121 (2023). (DOI: 10.1038/s41524-023-01080-x) (abstract)
Elucidating the Molecular Mechanism of CO2 Capture by Amino Acid Ionic Liquids, B Yoon and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 15663-15667 (2023). (DOI: 10.1021/jacs.3c03613) (abstract)
Interface microstructure effects on dynamic failure behavior of layered Cu/Ta microstructures, R Kumar and J Chen and A Mishra and AM Dongare, SCIENTIFIC REPORTS, 13, 11365 (2023). (DOI: 10.1038/s41598-023-37831-5) (abstract)
Interaction of pristine and novel graphene allotropes with copper nanoparticles: Coupled density functional and molecular dynamics study, KP Katin and AI Kochaev and IV Bereznitskiy and EB Kalika and S Kaya and R Flores-Moreno and MM Maslov, DIAMOND AND RELATED MATERIALS, 138, 110190 (2023). (DOI: 10.1016/j.diamond.2023.110190) (abstract)
Theoretical process of rubber nano-coating on calcium silicate hydrate film for durable cementitious materials, XD Zhu and A Zaoui and W Sekkal, CONSTRUCTION AND BUILDING MATERIALS, 397, 132441 (2023). (DOI: 10.1016/j.conbuildmat.2023.132441) (abstract)
An extension to VORO plus plus for multithreaded computation of Voronoi cells, JY Lu and EA Lazar and CH Rycroft, COMPUTER PHYSICS COMMUNICATIONS, 291, 108832 (2023). (DOI: 10.1016/j.cpc.2023.108832) (abstract)
Fitting the charged-optimized many-body potential for the Al-O-Se-Zn system, NA Pike and R Pachter, COMPUTATIONAL MATERIALS SCIENCE, 228, 112371 (2023). (DOI: 10.1016/j.commatsci.2023.112371) (abstract)
Investigation on plastic deformation mechanism of gradient nano- polycrystalline pure titanium by atomic simulation, TY Lin and S Liu and PJ Qu and XY Zhao, VACUUM, 215, 112396 (2023). (DOI: 10.1016/j.vacuum.2023.112396) (abstract)
Drag, lift, and buoyancy forces on a single large particle in dense granular flows, AV Yennemadi and DV Khakhar, PHYSICAL REVIEW FLUIDS, 8, 074301 (2023). (DOI: 10.1103/PhysRevFluids.8.074301) (abstract)
Athermal swelling and creep of heavily irradiated iron under uniaxial stress, L Stefanescu and M Boleininger and PW Ma, PHYSICAL REVIEW MATERIALS, 7, 073604 (2023). (DOI: 10.1103/PhysRevMaterials.7.073604) (abstract)
Molecular dynamics simulation and machine learning-based analysis for predicting tensile properties of high-entropy FeNiCrCoCu alloys, O Elgack and B Almomani and J Syarif and M Elazab and M Irshaid and M Al- Shabi, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 5575-5585 (2023). (DOI: 10.1016/j.jmrt.2023.07.023) (abstract)
Molecular dynamics study on structural characteristics and mechanical properties of sodium aluminosilicate hydrate with immobilized radioactive Cs and Sr ions, TF Wang and YM Tu and T Guo and MX Fang and P Shi and L Yuan and C Wang and G Sas and L Elfgren, APPLIED CLAY SCIENCE, 243, 107042 (2023). (DOI: 10.1016/j.clay.2023.107042) (abstract)
Structural and Dynamical Properties of H2O and D2O under Confinement, CX Liang and A Rayabharam and NR Aluru, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6532-6542 (2023). (DOI: 10.1021/acs.jpcb.3c02868) (abstract)
Molecular dynamics simulation of the Stribeck curve: Boundary lubrication, mixed lubrication, and hydrodynamic lubrication on the atomistic level, S Stephan and S Schmitt and H Hasse and HM Urbassek, FRICTION, 11, 2342-2366 (2023). (DOI: 10.1007/s40544-023-0745-y) (abstract)
Microscopic energy storage mechanism of dielectric polymer-coated supercapacitors, WH Gao and T Zhao and S Dong and XY Huang and ZL Xu, JOURNAL OF ENERGY STORAGE, 72, 108174 (2023). (DOI: 10.1016/j.est.2023.108174) (abstract)
Friction behaviour and mechanism of a-C films in hydrogen, nitrogen, and oxygen atmospheres: Insights from reactive molecular dynamics, XH Zhu and YY Luo and YH Liu and XW Wang and H Zhang and B Li, JOURNAL OF MOLECULAR LIQUIDS, 386, 122559 (2023). (DOI: 10.1016/j.molliq.2023.122559) (abstract)
Role of Side Chains in the Packing Structure and Dynamics of Conjugated Polymers, GS Jiao and YS Zhang and H Cheng and TF Shi and ZC Yan, MACROMOLECULES, 56, 5248-5258 (2023). (DOI: 10.1021/acs.macromol.3c00633) (abstract)
Selective Carbon Dioxide Binding on Carbon Quantum Dots, MT Broud and M Samandari and L Yu and DP Harper and DJ Keffer, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 13639-13650 (2023). (DOI: 10.1021/acs.jpcc.3c02885) (abstract)
Direct formation of novel Frank loop and stacking-fault tetrahedron complex, YP Li and YP Lin and DW Cui and HQ Deng and G Ran, ACTA MATERIALIA, 257, 119145 (2023). (DOI: 10.1016/j.actamat.2023.119145) (abstract)
A combined ensemble-volume average homogenization method for lattice structures with defects under dynamic and static loading, PL Barclay and DZ Zhang, COMPUTATIONAL MATERIALS SCIENCE, 228, 112357 (2023). (DOI: 10.1016/j.commatsci.2023.112357) (abstract)
Nano- and microscale characterization for interfacial transition zone of geopolymer stabilized recycled aggregate of asphalt pavement, HC Dan and MJ Li and JW Tan and HB Dan and ZM Ma and SL Ma, CONSTRUCTION AND BUILDING MATERIALS, 397, 132368 (2023). (DOI: 10.1016/j.conbuildmat.2023.132368) (abstract)
A spall and diffraction study of nanosecond pressure release across the iron ε-α phase boundary, G Righi and R Briggs and OR Deluigi and C Stan and S Singh and SM Clarke and EM Bringa and RF Smith and RE Rudd and HS Park and MA Meyers, ACTA MATERIALIA, 257, 119148 (2023). (DOI: 10.1016/j.actamat.2023.119148) (abstract)
The atomic structure evolution and strengthening mechanism in three- dimensional network graphene enhanced Cu: A molecular dynamics simulation, CJ Chen and HZ Bai and HW Bao and HD Xu and SH Yang and H Ma and Y Li and F Ma, JOURNAL OF ALLOYS AND COMPOUNDS, 963, 171293 (2023). (DOI: 10.1016/j.jallcom.2023.171293) (abstract)
Temperature-pressure phase diagram of confined monolayer water/ice at first-principles accuracy with a machine-learning force field, B Lin and J Jiang and XC Zeng and L Li, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-39829-z) (abstract)
Predicting scale-dependent chromatin polymer properties from systematic coarse-graining, S Kadam and K Kumari and V Manivannan and S Dutta and MK Mitra and R Padinhateeri, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-39907-2) (abstract)
Dynamics of upstream ESCRT organization at the HIV-1 budding site, A Hudait and JH Hurley and GA Voth, BIOPHYSICAL JOURNAL, 122, 2655-2674 (2023). (DOI: 10.1016/j.bpj.2023.05.020) (abstract)
Toughening two dimensional materials through lattice disorder, WH Xie and XB Zhang and YJ Wei and HJ Gao, CARBON, 213, 118268 (2023). (DOI: 10.1016/j.carbon.2023.118268) (abstract)
Nucleation and Crystallization of Polymer Melts under Cyclic Stretching: Entanglement Effect, CH Zhu and JH Zhao, MACROMOLECULES, 56, 5490-5501 (2023). (DOI: 10.1021/acs.macromol.3c00461) (abstract)
Omnidirectional Energy Harvesting Fleeces, CL Park and B Goh and SH Kim and J Choi, ACS APPLIED MATERIALS & INTERFACES, 15, 36688-36697 (2023). (DOI: 10.1021/acsami.3c06644) (abstract)
Zeolite Encapsulation of Indole as an Antibacterial with Controllable Release Property, TT Li and CE Ho and MX Han and P Peng and JJ Chen and Y Huang and B Li and Q Chen, LANGMUIR, 39, 10122-10132 (2023). (DOI: 10.1021/acs.langmuir.3c01063) (abstract)
Temperature-Mediated Phase Separation Enables Strong yet Reversible Mechanical and Adhesive Hydrogels, L Zhang and SH Wang and ZM Wang and ZY Liu and X Xu and H Liu and D Wang and ZQ Tian, ACS NANO, 17, 13948-13960 (2023). (DOI: 10.1021/acsnano.3c03910) (abstract)
Thermo-Osmosis in Charged Nanochannels: Effects of Surface Charge and Ionic Strength, WQ Chen and AP Jivkov and M Sedighi, ACS APPLIED MATERIALS & INTERFACES, 15, 34159-34171 (2023). (DOI: 10.1021/acsami.3c02559) (abstract)
Spontaneous sieving of water from ethanol using angstrom-sized nanopores, A Rayabharam and HR Qu and YH Wang and NR Aluru, NANOSCALE, 15, 12626-12633 (2023). (DOI: 10.1039/d3nr02768f) (abstract)
Development of novel natural gas hydrate inhibitor and the synergistic inhibition mechanism with NaCl: Experiments and molecular dynamics simulation, B Liao and JS Sun and JT Wang and XD Lv and JL Wang and JX Guo and KaiheLv and R Wang and JJ Zheng and ZX Chen, FUEL, 353, 129162 (2023). (DOI: 10.1016/j.fuel.2023.129162) (abstract)
Effects of solvents on Li plus distribution and dynamics in PVDF/LiFSI solid polymer electrolytes: An all-atom molecular dynamics simulation study, M Lemaalem and P Carbonniere, SOLID STATE IONICS, 399, 116304 (2023). (DOI: 10.1016/j.ssi.2023.116304) (abstract)
Transferability of Zr-Zr interatomic potentials, OG Nicholls and DG Frost and V Tuli and J Smutna and MR Wenman and PA Burr, JOURNAL OF NUCLEAR MATERIALS, 584, 154391 (2023). (DOI: 10.1016/j.jnucmat.2023.154391) (abstract)
Realizing long-cycling all-solid-state Li-In||TiS2 batteries using Li6+xMxAs1-xS5I (M=Si, Sn) sulfide solid electrolytes, PS Lu and Y Xia and GC Sun and DX Wu and SY Wu and WL Yan and X Zhu and JZ Lu and QH Niu and SC Shi and ZJ Sha and LQ Chen and H Li and F Wu, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-39686-w) (abstract)
Dynamics of fluid bilayer vesicles: Soft meshes and robust curvature energy discretization, A Farnudi and MR Ejtehadi and R Everaers, PHYSICAL REVIEW E, 108, 015301 (2023). (DOI: 10.1103/PhysRevE.108.015301) (abstract)
Effects of vacancies on the thermal conductivity of Si nanowires, M Túnica and PS Floris and P Torres and R Rurali, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 19660-19665 (2023). (DOI: 10.1039/d3cp01822a) (abstract)
Conformation and Dynamics of Ring Polymer Chains under Cylindrical Confinement, XY Han and XL Zhou and XH Wang and LL He, MACROMOLECULAR CHEMISTRY AND PHYSICS, 224 (2023). (DOI: 10.1002/macp.202300131) (abstract)
Improving Carrier Mobility of Near-Amorphous Donor-Acceptor Conjugated Polymer Thin Films via Promoting Intensive and Continuous Polymer Aggregations, R Chen and TY Jin and YD Liu and T Zhang and XY Liu and L Zhang and Y Chen and HX Li and XZ Duan and YC Han, MACROMOLECULES, 56, 5356-5368 (2023). (DOI: 10.1021/acs.macromol.3c00316) (abstract)
Atomistic Study of the Bandgap Engineering of Two-Dimensional Silicon Carbide by Hydrogenation, HTT Tran and PM Nguyen and H Van Nguyen and TV Chong and V Bubanja and H Van Vo, ACS OMEGA, 8, 25424-25431 (2023). (DOI: 10.1021/acsomega.3c02914) (abstract)
Ultrathin liquid film phase change heat transfer on fractal wettability surfaces, Q Cao and ZR Li and Z Cui, JOURNAL OF MOLECULAR LIQUIDS, 386, 122530 (2023). (DOI: 10.1016/j.molliq.2023.122530) (abstract)
Revealing the toughening mechanisms in graphene/tungsten nanocomposites with hierarchical nacre-like structures, YQ Hu and SH Ding and JF Xu and YH Zhang and JJ Li and WW Wu and R Xia, COMPOSITE STRUCTURES, 321, 117322 (2023). (DOI: 10.1016/j.compstruct.2023.117322) (abstract)
Enhancing the Whole Migration Kinetics of Na+ in the Anode Side for Advanced Ultralow Temperature Sodium-Ion Hybrid Capacitor, JF Ruan and SN Luo and SF Wang and JM Hu and F Fang and F Wang and M Chen and SY Zheng and DL Sun and Y Song, ADVANCED ENERGY MATERIALS, 13 (2023). (DOI: 10.1002/aenm.202301509) (abstract)
Reactive molecular dynamics simulations of multicomponent models for RP-3 jet fuel in combustion at supercritical conditions: A comprehensive mechanism study, Y Yu and L Song and J Jiang and FQ Zhao and SY Xu and XH Ju, CHEMICAL PHYSICS, 573, 112008 (2023). (DOI: 10.1016/j.chemphys.2023.112008) (abstract)
The key role of interfacial non-bonding interactions in regulating lubricant viscosity using nanoparticles, P Yue and YJ Zhang and SM Zhang and JJ Jia and K Han and NN Song, TRIBOLOGY INTERNATIONAL, 187, 108716 (2023). (DOI: 10.1016/j.triboint.2023.108716) (abstract)
Atomic-scale insights into the precipitation behaviors of copper atoms in liquid lithium, C Xu and ZY Li and LG Chen and YJ Ji and WY Hu and BW Huang, FUSION ENGINEERING AND DESIGN, 194, 113901 (2023). (DOI: 10.1016/j.fusengdes.2023.113901) (abstract)
Thermal conductivity of hydrogenated h-BN nanosheets: a reactive force field study, JFN Dethan, SOFT MATERIALS, 21, 271-279 (2023). (DOI: 10.1080/1539445X.2023.2232773) (abstract)
Aqueous Stability of Metal-Organic Frameworks Using ReaxFF-Based Metadynamics Simulations, YJ Yang and YK Shin and H Ooe and XY Yin and XY Zhang and ACT van Duin and Y Murase and JC Mauro, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6374-6384 (2023). (DOI: 10.1021/acs.jpcb.3c00563) (abstract)
Manipulating the Thermal Conductivity of the Graphene/Poly(vinyl alcohol) Composite via Surface Functionalization: A Multiscale Simulation, SD Yang and WF Zhang and RB Ma and HX Li and YL Lu and XY Zhao and LQ Zhang and YY Gao, LANGMUIR, 39, 9703-9714 (2023). (DOI: 10.1021/acs.langmuir.3c00677) (abstract)
Enhanced Pulley Effect for Translocation: The Interplay of Electrostatic and Hydrodynamic Forces, N Afrasiabian and MT Wei and C Denniston, BIOMACROMOLECULES, 24, 4103-4112 (2023). (DOI: 10.1021/acs.biomac.3c00473) (abstract)
Programmable Synthesis of High-Entropy Nanoalloys for Efficient Ethanol Oxidation Reaction, MF Li and CM Huang and H Yang and Y Wang and XC Song and T Cheng and JT Jiang and YF Lu and MC Liu and Q Yuan and ZZ Ye and Z Hu and HW Huang, ACS NANO, 17, 13659-13671 (2023). (DOI: 10.1021/acsnano.3c02762) (abstract)
Increase in Charge and Density Improves the Strength and Toughness of Mussel Foot Protein 5 Inspired Protein Materials, JJ Graham and S Keten, ACS BIOMATERIALS SCIENCE & ENGINEERING, 9, 4662-4672 (2023). (DOI: 10.1021/acsbiomaterials.3c00088) (abstract)
Exploring thermodynamic and structural properties of carbon nanotube/thermoplastic polyurethane nanocomposites from atomistic molecular dynamics simulations, JX Shen and X Li and P Li and B Shentu, RSC ADVANCES, 13, 21080-21087 (2023). (DOI: 10.1039/d3ra03000h) (abstract)
On the Active Components in Crystalline Li-Nb-O and Li-Ta-O Coatings from First Principles, HN Chen and ZY Deng and YH Li and P Canepa, CHEMISTRY OF MATERIALS, 35, 5657-5670 (2023). (DOI: 10.1021/acs.chemmater.3c01197) (abstract)
Anharmonicity and the emergence of diffusive behavior in a lattice- solute model solid-state electrolyte, C Beg and J Kieffer, COMPUTATIONAL MATERIALS SCIENCE, 228, 112359 (2023). (DOI: 10.1016/j.commatsci.2023.112359) (abstract)
Plasticity in cyclic indentation of a Cu-Zr-based bulk metallic glass after tensile loading: An experimental and molecular dynamics simulation study, KE Avila and VH Vardanyan and T Zhu and S Küchemann and M Smaga and HM Urbassek, JOURNAL OF NON-CRYSTALLINE SOLIDS, 617, 122486 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122486) (abstract)
Micromechanical mechanism of oil/brine/rock interfacial interactions based on first-principles calculations, FL Cui and X Jin and J Xia and H Liu and HA Wu and FC Wang, JOURNAL OF MOLECULAR LIQUIDS, 386, 122502 (2023). (DOI: 10.1016/j.molliq.2023.122502) (abstract)
Active dynamics of linear chains and rings in porous media, L Theeyancheri and S Chaki and T Bhattacharjee and R Chakrabarti, JOURNAL OF CHEMICAL PHYSICS, 159, 014902 (2023). (DOI: 10.1063/5.0148744) (abstract)
MATILDA.FT: A mesoscale simulation package for inhomogeneous soft matter, ZM Jedlinska and C Tabedzki and C Gillespie and N Hess and A Yang and RA Riggleman, JOURNAL OF CHEMICAL PHYSICS, 159, 014108 (2023). (DOI: 10.1063/5.0145006) (abstract)
Mode-coupling theory for mixtures of athermal self-propelled particles, VE Debets and LMC Janssen, JOURNAL OF CHEMICAL PHYSICS, 159, 014502 (2023). (DOI: 10.1063/5.0155142) (abstract)
Revisiting the effect of shear stress on the γ→α phase transition of cerium under shock loading, K Zhao and YJ Gu and F Zhao and QF Chen, MECHANICS OF MATERIALS, 184, 104743 (2023). (DOI: 10.1016/j.mechmat.2023.104743) (abstract)
Superior strength-ductility synergy in three-dimensional heterogeneous- nanostructured metals, GD Li and JX Jiang and HC Ma and RX Zheng and S Gao and ST Zhao and CL Ma and K Ameyama and B Ding and XY Li, ACTA MATERIALIA, 256, 119143 (2023). (DOI: 10.1016/j.actamat.2023.119143) (abstract)
Icosahedron-dominated tension-compression asymmetry and brittle-ductile transition of metallic glass, JG Yu and CL Han and FP Yu and C Dong and G Zhao and CY Gong and MC Wang and QX Zhang, JOURNAL OF MATERIALS RESEARCH, 38, 3901-3912 (2023). (DOI: 10.1557/s43578-023-01107-5) (abstract)
Transport properties of ZIF-8 nanocrystals for hydrogen adsorption: Molecular dynamics study, HS He and DL Feng and XX Zhang and YH Feng, JOURNAL OF ENERGY STORAGE, 72, 108270 (2023). (DOI: 10.1016/j.est.2023.108270) (abstract)
Simulation study of the effects of polymer network dynamics and mesh confinement on the diffusion and structural relaxation of penetrants, TW Lin and BC Mei and KS Schweizer and CE Sing, JOURNAL OF CHEMICAL PHYSICS, 159, 014904 (2023). (DOI: 10.1063/5.0148247) (abstract)
Quantifying disorder one atom at a time using an interpretable graph neural network paradigm, J Chapman and TM Hsu and X Chen and TW Heo and BC Wood, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-39755-0) (abstract)
Molecular dynamic simulations of the heat transfer in double-layered graphene/silicene nanosheets, H Pourmirzaagha and S Rouhi, PHYSICA B-CONDENSED MATTER, 666, 415079 (2023). (DOI: 10.1016/j.physb.2023.415079) (abstract)
Physics-Informed Multistage Machine Learning Strategy for the Nanomachining-Induced Plastic Deformation Behavior, BB Xie and SY Peng and J Li and QH Fang and PK Liaw, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202300146) (abstract)
Irradiation Resistance of CoCrCuFeNi High Entropy Alloy under Successive Bombardment, R Li and L Guo and Y Liu and QS Xu and Q Peng, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 36, 1482-1492 (2023). (DOI: 10.1007/s40195-023-01577-w) (abstract)
Application of computational approaches in biomembranes: From structure to function, JJ Guo and YQ Bao and MR Li and S Li and LL Xi and PY Xin and L Wu and HX Liu and YG Mu, WILEY INTERDISCIPLINARY REVIEWS- COMPUTATIONAL MOLECULAR SCIENCE, 13 (2023). (DOI: 10.1002/wcms.1679) (abstract)
Electric-field frictional effects in confined zwitterionic molecules, MM Gianetti and R Guerra and A Vanossi and M Urbakh and N Manini, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 19037-19045 (2023). (DOI: 10.1039/d3cp00914a) (abstract)
Simulations of Glass Transition and Mechanical Behavior of Off- Stoichiometric Crosslinked Polymers, CT Bezik and EM Redline and JC Foster and AL Frischknecht, MACROMOLECULES, 56, 5268-5277 (2023). (DOI: 10.1021/acs.macromol.3c00924) (abstract)
Sintering Behavior and Activation Energy of Fe2O3 Nanoparticles: A Molecular Dynamics Research, LL Niu and ZJ Liu and JL Zhang and JQ Huang and YZ Wang and Q Cheng and LY Hao, JOM, 75, 3827-3835 (2023). (DOI: 10.1007/s11837-023-05969-2) (abstract)
Coarse-grained modeling for predicting the piezoresistive response of CNT-elastomer nanocomposite, J Yeo and JY Jung and S Ryu, FRONTIERS IN MATERIALS, 10, 1219688 (2023). (DOI: 10.3389/fmats.2023.1219688) (abstract)
Study of Nanoscale Microprotrusions on Metal Electrode Surfaces Under High Electric Fields, YY Zhang and H Yu and ZK Yuan and MS Gu and FP Deng and XJ Qian and CL Lang, IEEE TRANSACTIONS ON PLASMA SCIENCE, 51, 2428-2435 (2023). (DOI: 10.1109/TPS.2023.3288900) (abstract)
Effect of graphene on solid-liquid coexistence in Cu nanodroplets, Q Zheng and ZA Tian and TH Gao and YC Liang and Q Chen and Q Xie, APPLIED SURFACE SCIENCE, 637, 157952 (2023). (DOI: 10.1016/j.apsusc.2023.157952) (abstract)
Structure and dynamics of an active polymer chain inside a nanochannel grafted with polymers, R Sahoo and R Chakrabarti, SOFT MATTER, 19, 5978-5988 (2023). (DOI: 10.1039/d3sm00618b) (abstract)
Roles of MnO and MgO on structural and thermophysical properties of SiO2-MnO-MgO-B2O3 welding Fluxes: A molecular dynamics study, H Yuan and ZJ Wang and YY Zhang and C Wang, JOURNAL OF MOLECULAR LIQUIDS, 386, 122501 (2023). (DOI: 10.1016/j.molliq.2023.122501) (abstract)
Elastic energy and interactions between twin boundaries in nanotwinned gold, YF Woguem and P Godard and J Durinck and S Brochard, COMPUTATIONAL MATERIALS SCIENCE, 228, 112355 (2023). (DOI: 10.1016/j.commatsci.2023.112355) (abstract)
Analysis of the structure and viscosity of iron melts containing titanium at various concentration, XY Fan and SC Gao and JL Zhang and KX Jiao, JOURNAL OF MOLECULAR LIQUIDS, 386, 122519 (2023). (DOI: 10.1016/j.molliq.2023.122519) (abstract)
Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt-solution interface, Q Sun and NJ Oliveira and S Kwon and S Tyukhtenko and JJ Guo and N Myrthil and SA Lopez and I Kendrick and S Mukerjee and L Ma and SN Ehrlich and JK Li and WA Goddard and YS Yan and QY Jia, NATURE ENERGY, 8, 859-869 (2023). (DOI: 10.1038/s41560-023-01302-y) (abstract)
Unusual thermal transport in molecular crystals, ZY Liu and PW Chung, MATERIALS TODAY PHYSICS, 36, 101163 (2023). (DOI: 10.1016/j.mtphys.2023.101163) (abstract)
Effects of chemical randomness on strength contributors and dislocation behaviors in a bcc multiprincipal element alloy, S Lyu and W Li and YH Xia and Y Chen and AHW Ngan, PHYSICAL REVIEW MATERIALS, 7, 073602 (2023). (DOI: 10.1103/PhysRevMaterials.7.073602) (abstract)
Mobility percolation as a source of Johari-Goldstein relaxation in glasses, L Gao and Y Sun and HB Yu, PHYSICAL REVIEW B, 108, 014201 (2023). (DOI: 10.1103/PhysRevB.108.014201) (abstract)
Bayesian coarsening: rapid tuning of polymer model parameters, H Weeratunge and D Robe and A Menzel and AW Phillips and M Kirley and K Smith-Miles and E Hajizadeh, RHEOLOGICA ACTA, 62, 477-490 (2023). (DOI: 10.1007/s00397-023-01397-w) (abstract)
Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal, BI Armstrong and A Silvestri and MD De La Pierre and P Raiteri and JD Gale, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 13958-13968 (2023). (DOI: 10.1021/acs.jpcc.3c02864) (abstract)
Understanding Mass Dependence of Glass Formation in Ring Polymers, XY Song and ZY Yang and QL Yuan and SW Li and ZQ Tang and YT Dong and SC Jiang and WS Xu, CHINESE JOURNAL OF POLYMER SCIENCE, 41, 1447-1461 (2023). (DOI: 10.1007/s10118-023-3004-5) (abstract)
Nanoparticles Surface Energy Effect on Mechanical Properties and Microscopic Deformation of 3D Heterogeneous Nanostructures, MB Khan and MM Azeem and MQ Zafar and G Hussain, NANO, 18, 2350053 (2023). (DOI: 10.1142/S1793292023500534) (abstract)
Machine learning of atomic dynamics and statistical surface identities in gold nanoparticles, D Rapetti and M Delle Piane and M Cioni and D Polino and R Ferrando and GM Pavan, COMMUNICATIONS CHEMISTRY, 6, 143 (2023). (DOI: 10.1038/s42004-023-00936-z) (abstract)
The effect of glycerol additive on high value-added chemicals from tobacco waste pyrolysis, JH Wang and XJ Zhang and Q Xia and SY Fang and AF Hu and J Wen and SJ Zhou and WX Chen and GL Zhuang, JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 11, 110489 (2023). (DOI: 10.1016/j.jece.2023.110489) (abstract)
Defect engineering of porous aromatic frameworks via end capping improves dioxane removal from water, AN Yang and BC Bukowski and DM Anstine and CM Colina and RQ Snurr and WR Dichtel, MATTER, 6, 2263-2273 (2023). (DOI: 10.1016/j.matt.2023.06.013) (abstract)
Estimation of different calculation models for evaluating heavy ion- induced damage in plasma facing materials, F Sun and DY Chen and C Hao and Y Oya and J Zhu and D Li and L Luo and Y Wu, FUSION ENGINEERING AND DESIGN, 194, 113910 (2023). (DOI: 10.1016/j.fusengdes.2023.113910) (abstract)
Atomistic study of the impact response of bicontinuous nanoporous gold as a protection medium: Effect of porous-nonporous interface on failure evolution, MH Saffarini and T Sewell and YC Su and Z Chen, COMPUTATIONAL MATERIALS SCIENCE, 228, 112363 (2023). (DOI: 10.1016/j.commatsci.2023.112363) (abstract)
Sequential hydrogen storage in phosphorene nanotubes: A molecular dynamics study, W Zhang and Y Cui and CH Zhu and BY Huang and SB Yan and YL Lou and P Zhang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 23909-23916 (2023). (DOI: 10.1016/j.ijhydene.2023.03.212) (abstract)
Local molecular asymmetry mediated self-adaptive pinning force on the contact line, X Huang and JC Fan and HA Wu and FC Wang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 674, 131987 (2023). (DOI: 10.1016/j.colsurfa.2023.131987) (abstract)
Inhibiting gas generation to achieve ultralong-lifespan lithium-ion batteries at low temperatures, ZH Li and N Yao and LG Yu and YX Yao and CB Jin and Y Yang and Y Xiao and XY Yue and WL Cai and L Xu and P Wu and C Yan and Q Zhang, MATTER, 6, 2274-2292 (2023). (DOI: 10.1016/j.matt.2023.04.012) (abstract)
Real-Time In Situ Observation of CsPbBr3 Perovskite Nanoplatelets Transforming into Nanosheets, A Prabhakaran and ZY Dang and R Dhall and F Camerin and S Marín-Aguilar and B Dhanabalan and A Castelli and R Brescia and L Manna and M Dijkstra and MP Arciniegas, ACS NANO, 17, 13648-13658 (2023). (DOI: 10.1021/acsnano.3c02477) (abstract)
Atomic dynamics in fluids: Normal mode analysis revisited, J Moon and L Lindsay and T Egami, PHYSICAL REVIEW E, 108, 014601 (2023). (DOI: 10.1103/PhysRevE.108.014601) (abstract)
Accurate force-field methodology capturing atomic reconstructions in transition metal dichalcogenide moiré system, CEM Nielsen and M da Cruz and A Torche and G Bester, PHYSICAL REVIEW B, 108, 045402 (2023). (DOI: 10.1103/PhysRevB.108.045402) (abstract)
Molecular dynamics simulations of GaAs crystal growth under different strains, YK Yuan and Q Chen and TH Gao and YC Liang and Q Xie and ZA Tian and Q Zheng and F Lu, ACTA PHYSICA SINICA, 72, 136801 (2023). (DOI: 10.7498/aps.72.20221860) (abstract)
Compositionally complex perovskite oxides: Discovering a new class of solid electrolytes with interface-enabled conductivity improvements, ST Ko and T Lee and J Qi and DW Zhang and WT Peng and X Wang and WC Tsai and SK Sun and ZK Wang and WJ Bowman and SP Ong and XQ Pan and J Luo, MATTER, 6, 2395-2418 (2023). (DOI: 10.1016/j.matt.2023.05.035) (abstract)
Molecular dynamics simulations of GaAs crystal growth under different strains br, YK Yuan and C Qian and TH Gad and YC Liang and X Quan and ZA Tian and Z Quan and L Fei, ACTA PHYSICA SINICA, 72, 136801 (2023). (DOI: 10.7498/ape.72.20221660) (abstract)
Changing of the Interfacial Contacts and Shear Behaviors between a-C Films Caused by Si Doping, SF Lu and FL Duan, LANGMUIR, 39, 9725-9733 (2023). (DOI: 10.1021/acs.langmuir.3c00764) (abstract)
Effect of Achiral Glycine Residue on the Handedness of Surfactant-Like Short Peptide Self-Assembly Nanofibers, JQ Wang and DB Yang and K Qi and SK Lai and XH Li and XF Ju and WL Liu and CY He and D Wang and YR Zhao and YB Ke and H Xu, LANGMUIR, 39, 9932-9941 (2023). (DOI: 10.1021/acs.langmuir.3c01165) (abstract)
Layered Threshold Pressure of Tight Oil in Nanopores: A Molecular Dynamics Simulation Study, S Wang and J Wang and HQ Zhang and S Chen and SY Yin and HQ Liu and ZS Wang, ENERGY & FUELS, 37, 10235-10247 (2023). (DOI: 10.1021/acs.energyfuels.3c01255) (abstract)
Oxidation Rate and Crystallinity Dynamics of Silver Nanoparticles at High Temperatures, D Chaparro and E Goudeli, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 13389-13397 (2023). (DOI: 10.1021/acs.jpcc.3c03163) (abstract)
TribChem: A Software for the First-Principles, High-Throughput Study of Solid Interfaces and Their Tribological Properties, G Losi and O Chehaimi and MC Righi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5231-5241 (2023). (DOI: 10.1021/acs.jctc.3c00459) (abstract)
A review of numerical investigation on pool boiling, HT Jiang and YW Liu and HQ Chu, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 148, 8697-8745 (2023). (DOI: 10.1007/s10973-023-12292-0) (abstract)
Atomistic understanding of rough surface on the interfacial friction behavior during the chemical mechanical polishing process of diamond, S Yuan and XG Guo and H Wang and RK Kang and S Gao, FRICTION (2023). (DOI: 10.1007/s40544-023-0760-8) (abstract)
Grain size and scratching depth dependent tribological characteristics of CrCoNi medium-entropy alloy coatings: A molecular dynamics simulation study, J Zhang and GY Deng and WY Li and SW Li and Y Yan and XJ Liu and TB Ma and L Gao, SURFACE & COATINGS TECHNOLOGY, 468, 129772 (2023). (DOI: 10.1016/j.surfcoat.2023.129772) (abstract)
Atomic study on the deformation behavior of nanotwinned CoCrCuFeNi high entropy alloy during nanoscratching, B Zhu and D Zhao and YH Niu and ZQ Zhang and HW Zhao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 4020-4035 (2023). (DOI: 10.1016/j.jmrt.2023.06.166) (abstract)
Structural, spectral, and dynamical behaviors of biodegradable choline- based ionic liquids (CBILs) confined inside neutral and charged mxene nanopores for supercapacitor applications, A Nikpour and M Moosavi and M Torkzadeh, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 674, 131968 (2023). (DOI: 10.1016/j.colsurfa.2023.131968) (abstract)
An ab initio simulation on electron beam physical vapor deposition of Gd2Zr2O7 coating by density functional theory and kinetic Monte Carlo, HL Fan and XD He and J Gao and GP Song and YT Zheng and CC Zhu and YL Bai, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 6413-6424 (2023). (DOI: 10.1111/jace.19275) (abstract)
Amorphous shear bands in crystalline materials as drivers of plasticity, XX Hu and NH Liu and V Jambur and S Attarian and RR Su and HL Zhang and JQ Xi and HB Luo and J Perepezko and I Szlufarska, NATURE MATERIALS, 22, 1071-+ (2023). (DOI: 10.1038/s41563-023-01597-y) (abstract)
Nanobubble-Induced Aggregation of Ultrafine Particles: A Molecular Dynamics Study, E Bird and Z Liang, LANGMUIR, 39, 9744-9756 (2023). (DOI: 10.1021/acs.langmuir.3c00787) (abstract)
Does the Sign of Charge Affect the Surface Affinity of Simple Ions?, G Hantal and M Klfma and L McFegan and J Kolafa and P Jedlovszky, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6205-6216 (2023). (DOI: 10.1021/acs.jpcb.3c02641) (abstract)
Discrete element model for powder grain interactions under high compressive stress, SA Silling, INTERNATIONAL JOURNAL OF FRACTURE, 244, 149-162 (2023). (DOI: 10.1007/s10704-023-00724-9) (abstract)
Two-dimensional non-linear hydrodynamics and nanofluidics, M Trushin and A Carvalho and AHC Neto, COMMUNICATIONS PHYSICS, 6, 162 (2023). (DOI: 10.1038/s42005-023-01274-1) (abstract)
Automated extraction of interfacial dislocations and disconnections from atomistic data, N Deka and A Stukowski and RB Sills, ACTA MATERIALIA, 256, 119096 (2023). (DOI: 10.1016/j.actamat.2023.119096) (abstract)
Early Stage Growth Process of Dinaphtho2,3-b:2',3'-fthieno3,2-bthiophene (DNTT) Thin Film, N Hiroshiba and Y Kawano and R Ongko and R Matsubara and A Kubono and H Kojima and K Koike, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 220 (2023). (DOI: 10.1002/pssa.202300252) (abstract)
Modeling and simulation of coverage and film properties in deposition process on large-scale pattern using statistical ensemble method, N Kuboi and H Matsugai and T Tatsumi and S Kobayashi and Y Hagimoto and H Iwamoto, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, SI1006 (2023). (DOI: 10.35848/1347-4065/acbebb) (abstract)
A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials, MJ Buehler, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 054001 (2023). (DOI: 10.1088/1361-651X/accfb5) (abstract)
Parallel simulation via SPPARKS of on-lattice kinetic and Metropolis Monte Carlo models for materials processing, JA Mitchell and F Abdeljawad and C Battaile and C Garcia-Cardona and EA Holm and ER Homer and J Madison and TM Rodgers and AP Thompson and V Tikare and E Webb and SJ Plimpton, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 055001 (2023). (DOI: 10.1088/1361-651X/accc4b) (abstract)
An improved grand-potential phase-field model of solid-state sintering for many particles, M Seiz and H Hierl and B Nestler, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 055006 (2023). (DOI: 10.1088/1361-651X/acd56d) (abstract)
Shear behavior of SiCf/SiC interface under the thermo-chemo- mechanical influence and machine-learning-based interfacial microstructure design, SH Chen and N Xu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 055005 (2023). (DOI: 10.1088/1361-651X/acd4d5) (abstract)
Hydrogen-Induced Attractive Force Between Two Partials of Edge Dislocation in Nickel, JJ Guo and Y Zhang and DK Chen, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 90, 071007 (2023). (DOI: 10.1115/1.4057049) (abstract)
Molecular dynamics studies of the effect of intermediate Fe layer thickness on the enhanced strength and ductility of Cu/Fe/Ni multilayer, WW Pang and XT Feng and RB Chen and AS Liu and K Xin, PHYSICA SCRIPTA, 98, 075942 (2023). (DOI: 10.1088/1402-4896/acdf91) (abstract)
Modeling the Interaction and Uptake of Cd-As(V) Mixture to Wheat Roots Affected by Humic Acids, in Terms of root cell Membrane Surface Potential (ψ0), B Xu and YY Zhou and MY Huang and PX Cui and TL Wu and DM Zhou and C Liu and YJ Wang, BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY, 111, 10 (2023). (DOI: 10.1007/s00128-023-03765-x) (abstract)
A Theoretical and Experimental Study on High-Efficiency and Ultra-Low Damage Machining of Diamond, S Yuan and XG Guo and H Wang and S Gao, JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING-TRANSACTIONS OF THE ASME, 145, 071006 (2023). (DOI: 10.1115/1.4057008) (abstract)
Interatomic potential optimization to determine phase transitions in PbTiO3 based on phonon dispersion, K Tanaka and Y Sakai and S Taniguchi and K Shimomai and Y Iwazaki, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 252-257 (2023). (DOI: 10.2109/jcersj2.22165) (abstract)
Compositional design for SrTiO3 crystal precipitation from spinodal- type borosilicate glass containing large amounts of TiO2, K Hattori and M Shimizu and Y Daiko, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 313-319 (2023). (DOI: 10.2109/jcersj2.23010) (abstract)
Effects of inclusion type and inclusion radius on deformation characteristic and failure mechanism inside monocrystalline NiFeCr alloy, TX Bui and TH Fang and CI Lee, JOURNAL OF ALLOYS AND COMPOUNDS, 962, 171062 (2023). (DOI: 10.1016/j.jallcom.2023.171062) (abstract)
An Atomistic Study of the Tensile Deformation of Carbon Nanotube- Polymethylmethacrylate Composites, A Raj and SMAA Alvi and K Islam and M Motalab and SZ Xu, POLYMERS, 15, 2956 (2023). (DOI: 10.3390/polym15132956) (abstract)
Strength and Electrical Properties of Cementitious Composite with Integrated Carbon Nanotubes, A Lushnikova and O Plé and YD Gomes and XH Jia and W Yang, MATERIALS, 16, 4771 (2023). (DOI: 10.3390/ma16134771) (abstract)
Molecular Dynamics Simulation of High Temperature Mechanical Properties of Nano-Polycrystalline Beryllium Oxide and Relevant Experimental Verification, MD Hou and XW Zhou and ML Liu and B Liu, ENERGIES, 16, 4927 (2023). (DOI: 10.3390/en16134927) (abstract)
Mechanical Properties and Deformation Mechanisms of Nanocrystalline U-10Mo Alloys by Molecular Dynamics Simulation, XL Ou and YX Shen and Y Yang and ZJ You and P Wang and YX Yang and XF Tian, MATERIALS, 16, 4618 (2023). (DOI: 10.3390/ma16134618) (abstract)
Size- and Chirality-Dependent Structural and Mechanical Properties of Single-Walled Phenine Nanotubes, YJ Liu and RJ Wang and LY Wang and J Xia and CY Wang and C Tang, MATERIALS, 16, 4706 (2023). (DOI: 10.3390/ma16134706) (abstract)
Molecular dynamics simulation study of nano-cutting interaction mechanisms in grain boundary affect zone segregated Cu alloys, HS Han and WL Ye and F Zhang and DS Zhu and YF Shen and XS Xiong, JOURNAL OF NANOPARTICLE RESEARCH, 25, 139 (2023). (DOI: 10.1007/s11051-023-05774-7) (abstract)
Molecular simulation of water permeation and salt rejection for MoS2 nanoslit membranes, XM Yang and XN Yang, DESALINATION, 564, 116787 (2023). (DOI: 10.1016/j.desal.2023.116787) (abstract)
Enhancing the Mechanical Stability of 2D Fullerene with a Graphene Substrate and Encapsulation, TT Yu and JY Li and MJ Han and YH Zhang and HP Li and Q Peng and HK Tang, NANOMATERIALS, 13, 1936 (2023). (DOI: 10.3390/nano13131936) (abstract)
The Role of Polymer Chain Stiffness and Guest Nanoparticle Loading in Improving the Glass Transition Temperature of Polymer Nanocomposites, RAA Khan and MB Luo and AM Alsaad and IA Qattan and S Abedrabbo and DY Hua and A Zulfqar, NANOMATERIALS, 13, 1896 (2023). (DOI: 10.3390/nano13131896) (abstract)
Boundaries; kink versus ripplocation in graphite, MAX phases and other layered solids, K Sudhakar and G Plummer and GJ Tucker and MW Barsoum, CARBON, 213, 118221 (2023). (DOI: 10.1016/j.carbon.2023.118221) (abstract)
Multi-Theory Comparisons of Molecular Simulation Approaches to TiO2/H2O Interfacial Systems, D O'Carroll and NJ English, CRYSTALS, 13, 1122 (2023). (DOI: 10.3390/cryst13071122) (abstract)
Atomic structure of ZrO2-doped Li2O-SiO2-based multi-component glasses revealed by molecular dynamics-reverse Monte Carlo modeling, R Toyoda and K Usui and T Hirota and K Kimura and Y Onodera and MR Cicconi and R Belli and M Brehl and J Lubauer and U Lohbauer and H Tajiri and K Ikeda and T Hayakawa and D de Ligny and S Kohara and K Hayashi, JOURNAL OF NON-CRYSTALLINE SOLIDS, 616, 122472 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122472) (abstract)
Computer Simulation Insight into the Adsorption and Diffusion of Polyelectrolytes on Oppositely Charged Surface, AA Glagoleva and AA Yaroslavov and VV Vasilevskaya, POLYMERS, 15, 2845 (2023). (DOI: 10.3390/polym15132845) (abstract)
Effect of Void Defects on the Indentation Behavior of Ni/Ni3Al Crystal, LL Yang and K Sun and HY Wu, NANOMATERIALS, 13, 1969 (2023). (DOI: 10.3390/nano13131969) (abstract)
Prediction and evaluation of thermal conductivity in nanomaterial- reinforced cementitious composites, Y Yang and YX Wang and J Cao, CEMENT AND CONCRETE RESEARCH, 172, 107240 (2023). (DOI: 10.1016/j.cemconres.2023.107240) (abstract)
Colloidal stability of graphene in aqueous medium: a theoretical approach through molecular dynamics, I Montes-Zavala and EO Castrejón- González and JA González-Calderón and V Rico-Ramírez, JOURNAL OF MOLECULAR MODELING, 29, 220 (2023). (DOI: 10.1007/s00894-023-05613-5) (abstract)
Structural Characterization and Molecular Model Construction of High- Ash Coal from Northern China, BK Zhu and XS Dong and YP Fan and XM Ma and SL Yao and YP Fu and RX Chen and M Chang, MOLECULES, 28, 5593 (2023). (DOI: 10.3390/molecules28145593) (abstract)
Puzzles of Surface Segregation in Binary Pt-Pd Nanoparticles: Molecular Dynamics and Thermodynamic Simulations, V Samsonov and A Romanov and I Talyzin and A Lutsay and D Zhigunov and V Puytov, METALS, 13, 1269 (2023). (DOI: 10.3390/met13071269) (abstract)
Mechano-Chemical Properties and Tribological Performance of Thin Perfluoropolyether (PFPE) Lubricant Film under Environmental Contaminants, YJ Jung and CD Yeo, LUBRICANTS, 11, 306 (2023). (DOI: 10.3390/lubricants11070306) (abstract)
Molecular Dynamics Modeling for the Determination of Elastic Moduli of Polymer-Single-Walled Carbon Nanotube Composites, A Shamsieva and A Evseev and I Piyanzina and O Nedopekin and D Tayurskii, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 11807 (2023). (DOI: 10.3390/ijms241411807) (abstract)
Atomistic to Mesoscopic Modelling of Thermophysical Properties of Graphene-Reinforced Epoxy Nanocomposites, A Muhammad and CS Ezquerro and R Srivastava and P Asinari and M Laspalas and A Chiminelli and M Fasano, NANOMATERIALS, 13, 1960 (2023). (DOI: 10.3390/nano13131960) (abstract)
Chemical Feedback in Templated Reaction-Assembly of Polyelectrolyte Complex Micelles: A Molecular Simulation Study of the Kinetics and Clustering, C Gioldasis and A Gkamas and OA Moultos and CH Vlahos, POLYMERS, 15, 3024 (2023). (DOI: 10.3390/polym15143024) (abstract)
Grain Size-Dependent Thermal Expansion of Nanocrystalline Metals, PAT Olsson and I Awala and J Holmberg-Kasa and AM Krause and M Tidefelt and O Vigstrand and D Music, MATERIALS, 16, 5032 (2023). (DOI: 10.3390/ma16145032) (abstract)
Atomic-scale investigation of Pt composition on deformation mechanism of AuPt alloy during nano-scratching process, CL Liu and ZX Zhuang and J Chen and WS Yip and S To, SURFACES AND INTERFACES, 40, 103126 (2023). (DOI: 10.1016/j.surfin.2023.103126) (abstract)
Interaction of Nitrite Ions with Hydrated Portlandite Surfaces: Atomistic Computer Simulation Study, EV Tararushkin and VV Pisarev and AG Kalinichev, MATERIALS, 16, 5026 (2023). (DOI: 10.3390/ma16145026) (abstract)
Dynamical scattering in ice-embedded proteins in conventional and scanning transmission electron microscopy, ML Leidl and C Sachse and K Müller-Caspary, IUCRJ, 10, 475-486 (2023). (DOI: 10.1107/S2052252523004505) (abstract)
Enhanced mechanical and thermal properties of two-dimensional SiC and GeC with temperature and size dependence, L Huang and K Ren and HP Zhang and HS Qin, CHINESE PHYSICS B, 32, 076103 (2023). (DOI: 10.1088/1674-1056/acc78f) (abstract)
Elastic softening and hardening at intersections between twin walls and surfaces in ferroelastic materials, XM He and XD Ding and J Sun and GF Nataf and EKH Salje, APL MATERIALS, 11, 071114 (2023). (DOI: 10.1063/5.0159836) (abstract)
The Effect of Mechanical Elongation on the Thermal Conductivity of Amorphous and Semicrystalline Thermoplastic Polyimides: Atomistic Simulations, VM Nazarychev and SV Lyulin, POLYMERS, 15, 2926 (2023). (DOI: 10.3390/polym15132926) (abstract)
Studying the influences of mono-vacancy defect and strain rate on the unusual tensile behavior of phosphorene NTs, H Esfandyaria and A Setoodeh and H Farahmand and H Badjian and G Wheatley, ADVANCES IN NANO RESEARCH, 15, 59-65 (2023). (DOI: 10.12989/anr.2023.15.1.059) (abstract)
Melting Scenarios of Two-Dimensional Systems: Possibilities of Computer Simulation, VN Ryzhov and EA Gaiduk and EE Tareeva and YD Fomin and EN Tsiok, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 137, 125-150 (2023). (DOI: 10.1134/S1063776123070129) (abstract)
Effects of interfacial energy on interfacial strength and work of adhesion in bcc-Fe tilt interfaces: A molecular dynamic study, S Liu and S Nambu, MATERIALS TODAY COMMUNICATIONS, 36, 106512 (2023). (DOI: 10.1016/j.mtcomm.2023.106512) (abstract)
Fluctuation-driven instability of nanoscale liquid films on chemically heterogeneous substrates, CX Zhao and Z Zhang and T Si, PHYSICS OF FLUIDS, 35, 072016 (2023). (DOI: 10.1063/5.0159155) (abstract)
A Molecular Dynamics Study of Ag-Ni Nanometric Multilayers: Thermal Behavior and Stability, F Baras and O Politano and YW Li and V Turlo and S Zharkov, NANOMATERIALS, 13, 2134 (2023). (DOI: 10.3390/nano13142134) (abstract)
Fracture of Fe95Ni5 Alloys with Gradient-Grained Structure under Uniaxial Tension, A Korchuganov and D Kryzhevich and K Zolnikov, METALS, 13, 1308 (2023). (DOI: 10.3390/met13071308) (abstract)
Achieving gradient heterogeneous structure in Mg alloy for excellent strength-ductility synergy, J Han and JP Sun and YM Song and BQ Xu and ZQ Yang and SS Xu and Y Han and GS Wu and JY Zhao, JOURNAL OF MAGNESIUM AND ALLOYS, 11, 2392-2403 (2023). (DOI: 10.1016/j.jma.2021.09.021) (abstract)
Unusual F 3 stacking fault in magnesium, Y Yue and SL Yang and CC Wu and JF Nie, JOURNAL OF MAGNESIUM AND ALLOYS, 11, 2404-2428 (2023). (DOI: 10.1016/j.jma.2023.06.005) (abstract)
Atomistic Insight into Grain Boundary Deformation Induced Strengthening in Layer-Grained Nanocrystalline Al, P Jing and Y Wang and YK Zhou and WC Shi, LANGMUIR, 39, 9963-9971 (2023). (DOI: 10.1021/acs.langmuir.3c01342) (abstract)
Reactivity of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane, RJ Bunting and F Wodaczek and T Torabi and BQ Cheng, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 14894-14902 (2023). (DOI: 10.1021/jacs.3c04030) (abstract)
Cumulative effects of primary radiation damage in alloy 800H: An atomistic simulation study, IC Njifon and E Torres, JOURNAL OF NUCLEAR MATERIALS, 585, 154559 (2023). (DOI: 10.1016/j.jnucmat.2023.154559) (abstract)
Superhardness in nanotwinned boron carbide: a molecular dynamics study, LP Shi and HC Zhang and XL Ma and L Yang and YS Zhong and XD He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 19585-19595 (2023). (DOI: 10.1039/d3cp02023a) (abstract)
Dislocation patterning in the TiZrVTa refractory high-entropy alloy under tribological loading, XR Liu and DP Hua and YR Shi and ZB Huang and Q Zhou and S Li and HF Wang, TRIBOLOGY INTERNATIONAL, 187, 108740 (2023). (DOI: 10.1016/j.triboint.2023.108740) (abstract)
Observation of Rydberg moire excitons, QY Hu and Z Zhan and HY Cui and YL Zhang and F Jin and X Zhao and MJ Zhang and ZC Wang and QM Zhang and K Watanabe and T Taniguchi and XW Cao and WM Liu and FC Wu and SJ Yuan and Y Xu, SCIENCE, 380, 1367-1372 (2023). (DOI: 10.1126/science.adh1506) (abstract)
Reaction Network of Ammonium Perchlorate (AP) Decomposition: The Missing Piece from Atomic Simulations, QZ Chu and MJ Wen and XL Fu and A Eslami and DP Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 12976-12982 (2023). (DOI: 10.1021/acs.jpcc.3c01666) (abstract)
Influence of crystallographic effect on tool wear, cutting stress, cutting temperature, cutting force and subsurface damage in nano cutting of single crystal silicon carbide, DJ Chen and YZ He and R Pan and K Sun, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE (2023). (DOI: 10.1177/09544062231184391) (abstract)
Machine Learning Methods for Small Data Challenges in Molecular Science, BZ Dou and ZL Zhu and E Merkurjev and L Ke and L Chen and J Jiang and YY Zhu and J Liu and BG Zhang and GW Wei, CHEMICAL REVIEWS, 123, 8736-8780 (2023). (DOI: 10.1021/acs.chemrev.3c00189) (abstract)
Molecular Dynamic Simulations of Proton and Water Transport Mechanism in a Nafion Pore, Y Zhao and G Wang and W Chen, ENERGY TECHNOLOGY, 11 (2023). (DOI: 10.1002/ente.202300328) (abstract)
Predicting Electronic Structure of Realistic Amorphous Surfaces, GM Repa and LA Fredin, ADVANCED THEORY AND SIMULATIONS (2023). (DOI: 10.1002/adts.202300292) (abstract)
Toward Data-Driven Many-Body Simulations of Biomolecules in Solution: N-Methyl Acetamide as a Proxy for the Protein Backbone, RH Zhou and M Riera and F Paesani, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4308-4321 (2023). (DOI: 10.1021/acs.jctc.3c00271) (abstract)
Shadow Molecular Dynamics and Atomic Cluster Expansions for Flexible Charge Models, J Goff and Y Zhang and C Negre and A Rohskopf and AMN Niklasson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4255-4272 (2023). (DOI: 10.1021/acs.jctc.3c00349) (abstract)
The atom sampling method for mesoscale molecular dynamics and its application to graphene assemblies, X Pan and HH Jin and XK Ku and JR Fan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 19727-19739 (2023). (DOI: 10.1039/d3cp02219f) (abstract)
nanoNET: machine learning platform for predicting nanoparticles distribution in a polymer matrix, K Ayush and A Seth and TK Patra, SOFT MATTER, 19, 5502-5512 (2023). (DOI: 10.1039/d3sm00567d) (abstract)
Molecularly imprinted polymers-isolated AuNP-enhanced CdTe QD fluorescence sensor for selective and sensitive oxytetracycline detection in real water samples, YY Yang and XH Liu and S Meng and S Mao and WQ Tao and Z Li, JOURNAL OF HAZARDOUS MATERIALS, 458, 131941 (2023). (DOI: 10.1016/j.jhazmat.2023.131941) (abstract)
Ordered and disordered microstructures of nanoconfined conducting polymers, S Das and P Venkatesh and S Ghosh and KS Narayan, SOFT MATTER, 19, 5641-5650 (2023). (DOI: 10.1039/d3sm00379e) (abstract)
Toward a 3D physical model of diffusive polymer chains, A Karsai and GJ Cassidy and AP Rajanala and LXH Yang and D Kerimoglu and JC Gumbart and HD Kim and DI Goldman, FRONTIERS IN PHYSICS, 11, 1142004 (2023). (DOI: 10.3389/fphy.2023.1142004) (abstract)
Insight into the influence of ether and ester electrolytes on the sodium-ion transportation kinetics for hard carbon, XP Yin and ZM Wang and Y Liu and ZX Lu and HL Long and T Liu and JJ Zhang and YF Zhao, NANO RESEARCH, 16, 10922-10930 (2023). (DOI: 10.1007/s12274-023-5793-9) (abstract)
In situ observation of the pseudoelasticity of twin boundary, JP Hou and KL Qiu and FS Li and ZY Yang and YH Yue and YJ Tian and ZC Wang and L Guo, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 166, 200-207 (2023). (DOI: 10.1016/j.jmst.2023.05.024) (abstract)
Oil-water receiving membrane with sub-10 nm surfactant layer for long- lasting oil-water separation, YJ Ding and NX Qiu and JQ Wang and Z Yang and F Liu and CY Tang, JOURNAL OF MEMBRANE SCIENCE, 684, 121820 (2023). (DOI: 10.1016/j.memsci.2023.121820) (abstract)
CO2-Induced Modulation of Si-O Bonds for Low Temperature Plastic Deformation of Amorphous Silica Nanoparticles with Enhanced Photoluminescence, K Huang and WZ Wu and S Xu and PF Yan and ZM Wei and Q Xu, ENERGY & ENVIRONMENTAL MATERIALS (2023). (DOI: 10.1002/eem2.12655) (abstract)
Deciphering the hierarchical structure of phosphate glasses using persistent homology with optimized input radii, YB Xiao and T Du and SS Sorensen and ZM Chen and CAN Biscio and L Fajstrup and M Bauchy and MM Smedskjaer, PHYSICAL REVIEW MATERIALS, 7, 065602 (2023). (DOI: 10.1103/PhysRevMaterials.7.065602) (abstract)
High-Throughput Condensed-Phase Hybrid Density Functional Theory for
Large-Scale Finite-Gap Systems: The
Linear, Star, Comb, and Ring Crystallizable Multiblock Copolymers Investigated by Molecular Dynamics Simulations, J Morthomas and V Viola and V Vallejo-Otero and GP Baeza, MACROMOLECULES, 56, 4800-4813 (2023). (DOI: 10.1021/acs.macromol.3c00619) (abstract)
Trapping Molecules in a Covalent Graphene-Nanotube Hybrid, Z Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6227-6231 (2023). (DOI: 10.1021/acs.jpcb.3c03132) (abstract)
Investigating the Hydrogen Bond-Induced Self-Assembly of Polysulfamides Using Molecular Simulations and Experiments, ZJ Wu and JW Wu and Q Michaudel and A Jayaraman, MACROMOLECULES, 56, 5033-5049 (2023). (DOI: 10.1021/acs.macromol.3c01093) (abstract)
Nondestructive 3D Imaging of Microscale Damage inside Polymers-Based on the Discovery of Self-Excited Fluorescence Effect Induced by Electrical Field, WX Sima and XY Tang and PT Sun and ZK Sun and T Yuan and M Yang and C Zhu and ZY Shi and Q Deng, ADVANCED SCIENCE, 10 (2023). (DOI: 10.1002/advs.202302262) (abstract)
Top-Down Fabrication of Atomic Patterns in Twisted Bilayer Graphene, O Dyck and S Yeom and AR Lupini and JL Swett and D Hensley and M Yoon and S Jesse, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202302906) (abstract)
A deep learning approach to the measurement of long-lived memory kernels from generalized Langevin dynamics, MK Winter and I Pihlajamaa and VE Debets and LMC Janssen, JOURNAL OF CHEMICAL PHYSICS, 158, 244115 (2023). (DOI: 10.1063/5.0149764) (abstract)
Crystallization and melting of polymer chains on graphene and graphene oxide, A Ghasemi and YC Liao and ZF Li and WJ Xia and W Gao, NANOSCALE, 15, 12235-12244 (2023). (DOI: 10.1039/d3nr00817g) (abstract)
Surface properties of alkali silicate glasses: Influence of the modifiers, Z Zhang and S Ispas and W Kob, JOURNAL OF CHEMICAL PHYSICS, 158, 244504 (2023). (DOI: 10.1063/5.0155497) (abstract)
Evaluating approaches for on-the-fly machine learning interatomic potentials for activated mechanisms sampling with the activation- relaxation technique nouveau, E Sanscartier and F Saint-Denis and KE Bolduc and N Mousseau, JOURNAL OF CHEMICAL PHYSICS, 158, 244110 (2023). (DOI: 10.1063/5.0143211) (abstract)
Sliding behaviour of carbon nanothread within a bundle embedded in polymer matrix, CK Li and HF Zhan and JC Zhao and JS Bai and LZ Kou and YT Gu, CARBON, 213, 118256 (2023). (DOI: 10.1016/j.carbon.2023.118256) (abstract)
Combining particle and field-theoretic polymer models with multi- representation simulations, J Lequieu, JOURNAL OF CHEMICAL PHYSICS, 158, 244902 (2023). (DOI: 10.1063/5.0153104) (abstract)
Molecular simulations of sliding on SDS surfactant films, JL Hörmann and CX Liu and YG Meng and L Pastewka, JOURNAL OF CHEMICAL PHYSICS, 158, 244703 (2023). (DOI: 10.1063/5.0153397) (abstract)
Planar fault assisted dynamic recrystallization in copper during high- velocity impacts, JW Li and ZH Du and MC Wang and C Chen and C Deng, JOURNAL OF APPLIED PHYSICS, 133, 245101 (2023). (DOI: 10.1063/5.0151827) (abstract)
Development of pebble-based extruded carbon rods for extreme plasma heat flux environments, E Martinez-Loran and A Izadi and A Jain and BW Spencer and J Boedo and E Hollmann, JOURNAL OF APPLIED PHYSICS, 133, 245001 (2023). (DOI: 10.1063/5.0139921) (abstract)
MolTwister - a molecular systems construction, manipulation and statistical mechanical calculation tool, R Olsen, COMPUTER PHYSICS COMMUNICATIONS, 291, 108822 (2023). (DOI: 10.1016/j.cpc.2023.108822) (abstract)
Silicon surface characteristics in vibration-assisted machining process via molecular dynamics, V Nguyen and VTT Nhu and XT Vo, COMPUTATIONAL MATERIALS SCIENCE, 228, 112353 (2023). (DOI: 10.1016/j.commatsci.2023.112353) (abstract)
Plastic deformation response during crack propagation in Mg bicrystals with twin boundaries, X Lai and F Wang and SY Ran and GQ Xie and G Liu and RL Gan and XG Zeng, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 25, 3337-3349 (2023). (DOI: 10.1016/j.jmrt.2023.06.145) (abstract)
Parallel Emergence of Rigidity and Collective Motion in a Family of Simulated Glass-Forming Polymer Fluids, XL Xu and JF Douglas and WS Xu, MACROMOLECULES, 56, 4929-4951 (2023). (DOI: 10.1021/acs.macromol.3c00184) (abstract)
Microscopic Mechanism of Proton Transfer in Pure Water under Ambient Conditions, J Huo and JH Chen and P Liu and BK Hong and J Zhang and H Dong and SH Li, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4243-4254 (2023). (DOI: 10.1021/acs.jctc.3c00244) (abstract)
Effect of Al2O3 on the structure-property relationship of sodium aluminophosphate glasses: A combined study of experiments, MD simulations, and QSPR analysis, JP Yan and YJ Zhang and FM Wang and CJ Shi and FL Jiang and L Deng and TF Xue and MZ Ruan and ZD Li and SB Chen and LL Hu, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 6510-6526 (2023). (DOI: 10.1111/jace.19287) (abstract)
Molecular Alignment-Mediated Stick-Slip Poiseuille Flow of Oil in Graphene Nanochannels, SW Wu and ZH Xu and RD Jian and SY Tian and L Zhou and TF Luo and GP Xiong, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6184-6190 (2023). (DOI: 10.1021/acs.jpcb.3c01805) (abstract)
HIV-1 immature virion network and icosahedral capsids self-assembly with patchy spheres, BI Machorro-Martínez and AB Gutiérrez and J Quintana and JC Armas-Pérez and P Mendoza-Espinosa and GA Chapela, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2023.2228422) (abstract)
The Riddle of Dark LLZO: Cobalt Diffusion in Garnet Separators of Solid-State Lithium Batteries, WS Scheld and K Kim and C Schwab and AC Moy and SK Jiang and M Mann and C Dellen and YJ Sohn and S Lobe and M Ihrig and MG Danner and CY Chang and S Uhlenbruck and ED Wachsman and BJ Hwang and J Sakamoto and LF Wan and BC Wood and M Finsterbusch and D Fattakhova-Rohlfing, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202302939) (abstract)
Predicting electronic structures at any length scale with machine learning, L Fiedler and NA Modine and S Schmerler and DJ Vogel and GA Popoola and AP Thompson and S Rajamanickam and A Cangi, NPJ COMPUTATIONAL MATERIALS, 9, 115 (2023). (DOI: 10.1038/s41524-023-01070-z) (abstract)
Molecular insight into minimum miscibility pressure estimation of shale oil/CO2 in organic nanopores using CO2 huff-n-puff, Q Sun and A Bhusal and N Zhang and K Adhikari, CHEMICAL ENGINEERING SCIENCE, 280, 119024 (2023). (DOI: 10.1016/j.ces.2023.119024) (abstract)
Novel study of perovskite materials and the use of biomaterials to further solar cell application in the built environment: A molecular dynamic study, CG Li and I Tlili, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 155, 425-431 (2023). (DOI: 10.1016/j.enganabound.2023.06.018) (abstract)
Cracking direction in graphene under mixed mode loading, YM Li and B Zhang, ENGINEERING FRACTURE MECHANICS, 289, 109434 (2023). (DOI: 10.1016/j.engfracmech.2023.109434) (abstract)
Tribological behavior and lubrication mechanism of h-BN/ceramic composites: Effects of h-BN platelet size and ceramic phase, QA Sun and JJ Song and SA Chen and JQ Shi and XY Zhang and YF Su and HZ Fan and LT Hu and YS Zhang, TRIBOLOGY INTERNATIONAL, 187, 108722 (2023). (DOI: 10.1016/j.triboint.2023.108722) (abstract)
Molecular dynamics simulation of the evaporation of thin liquid sodium film on the conical nanostructure surface, ZT Wang and TZ Ye and KL Guo and CL Wang and WX Tian and SZ Qiu and GH Su, PROGRESS IN NUCLEAR ENERGY, 162, 104795 (2023). (DOI: 10.1016/j.pnucene.2023.104795) (abstract)
Thermal and mechanical properties of polymeric materials for automotive applications using molecular dynamics simulation, D Kim and J Lim and D Jung and W Oh and J Kyeong and SH Kwon and SG Lee, MATERIALS TODAY COMMUNICATIONS, 36, 106529 (2023). (DOI: 10.1016/j.mtcomm.2023.106529) (abstract)
Modeling oxygen diffusion in barium titanate using molecular dynamics: Comparison between Mg and Sc dopants, W Preis, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 181, 111525 (2023). (DOI: 10.1016/j.jpcs.2023.111525) (abstract)
Structure and ion transport in super-concentrated water-in-salt electrolytes: Insights from molecular dynamics simulations, RC Dutta and SK Bhatia, ELECTROCHIMICA ACTA, 462, 142772 (2023). (DOI: 10.1016/j.electacta.2023.142772) (abstract)
Computational study of Na diffusion and conduction in P2-and O3-Na2xNixTi1-xO2 materials with machine-learning interatomic potentials, YN He and Q Chen and W Lai, SOLID STATE IONICS, 399, 116298 (2023). (DOI: 10.1016/j.ssi.2023.116298) (abstract)
Modelling of fracture strength and toughness of 2D and 3D composites, B Yang and Y Su and Q Wei and ZZ Li and M Fourmeau and LB Zhao and C Huang and N Hu and D Nelias, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 258, 108562 (2023). (DOI: 10.1016/j.ijmecsci.2023.108562) (abstract)
Dynamic interaction between dislocations and obstacles in bcc iron based on atomic potentials derived using neural networks, H Mori and T Tsuru and M Okumura and D Matsunaka and Y Shiihara and M Itakura, PHYSICAL REVIEW MATERIALS, 7, 063605 (2023). (DOI: 10.1103/PhysRevMaterials.7.063605) (abstract)
Modeling competitive adsorption and diffusion of CH4/CO2 mixtures confined in mature type-II kerogen: Insights from molecular dynamics simulations, PA Bonnaud and F Oulebsir and G Galliero and R Vermorel, FUEL, 352, 129020 (2023). (DOI: 10.1016/j.fuel.2023.129020) (abstract)
Multiple elastic shock waves in cubic single crystals, Q Liu and YF Xu and SC Hu and YX Li and Y Cai and SN Luo, SHOCK WAVES, 33, 337-355 (2023). (DOI: 10.1007/s00193-023-01137-2) (abstract)
Atomic simulation of crystal orientation and workpiece composition effect on nano-scratching of SiGe alloy, CL Liu and S To and XX Sheng and RX Wang and JF Xu, DISCOVER NANO, 18, 91 (2023). (DOI: 10.1186/s11671-023-03859-9) (abstract)
Anomalous Pressure-Resilient Thermal Conductivity in Hybrid Perovskites with Strong Lattice Anharmonicity and Small Bulk Modulus, J Yang and A Jain and LW Fan and YS Ang and HY Li and WL Ong, CHEMISTRY OF MATERIALS, 35, 5185-5192 (2023). (DOI: 10.1021/acs.chemmater.3c00935) (abstract)
Computational Insight into Phase Separation of a Thiol-Ene Photopolymer with Liquid Crystals for Holography by Dissipative Particle Dynamics Simulation, W Wei and GN Chen and S Li and XP Zhou and HY Peng and XL Xie and YW Mai, MACROMOLECULES, 56, 5457-5469 (2023). (DOI: 10.1021/acs.macromol.3c00251) (abstract)
Molecular Simulation of Argon Adsorption and Diffusion in a Microporous Carbon with Poroelastic Couplings, K Potier and K Ariskina and A Obliger and JM Leyssale, LANGMUIR, 39, 9384-9395 (2023). (DOI: 10.1021/acs.langmuir.3c00865) (abstract)
Artificial Intelligence Enhanced Molecular Simulations, J Zhang and DC Chen and YJ Xia and YP Huang and XH Lin and X Han and NX Ni and ZD Wang and F Yu and LJ Yang and YI Yang and YQ Gao, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4338-4350 (2023). (DOI: 10.1021/acs.jctc.3c00214) (abstract)
The crumpling transition of active tethered membranes, MC Gandikota and A Cacciuto, SOFT MATTER, 19, 5328-5335 (2023). (DOI: 10.1039/d3sm00403a) (abstract)
A coarse-grained molecular model of amyloid fibrils systems, SM Daghash and OMM Rivas and R Mezzenga and AD Rey, SOFT MATTER, 19, 5044-5049 (2023). (DOI: 10.1039/d3sm00408b) (abstract)
Revealing the reinforcing effect of a nanorod network on a polymer matrix through molecular dynamics simulations, X Li and B Huang and J Liu and XX Hu and ZJ Zheng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 18757-18765 (2023). (DOI: 10.1039/d3cp01437a) (abstract)
Sn-enhanced high-temperature reliability of Cu/Nano-Ag/Cu joint via transient-liquid-phase bonding, JX Liu and WS Lv and Y Mou and Y Peng and FL Zhu and MX Chen, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08702-1) (abstract)
Strengthening in gradient TiAl alloys, P Li and Y Chen and X Liu and XH Wang and FR Chen and ZX Qi and G Zheng and HG Xiang and G Chen, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 166, 98-105 (2023). (DOI: 10.1016/j.jmst.2023.04.067) (abstract)
Recent advances and challenges of carbon nano onions (CNOs) for application in supercapacitor devices (SCDs), S Kaur and A Krishnan and S Chakraborty, JOURNAL OF ENERGY STORAGE, 71, 107928 (2023). (DOI: 10.1016/j.est.2023.107928) (abstract)
Effect of Methyl Groups on Formation of Ordered or Layered Graphitic Materials from Aromatic Molecules, A Jana and LT Kearney and AK Naskar and JC Grossman and N Ferralis, SMALL, 19 (2023). (DOI: 10.1002/smll.202302985) (abstract)
Stacking and thickness effects on cross-plane thermal conductivity of hexagonal boron nitride, SG Wang and HF Feng and ZX Guo, COMPUTATIONAL MATERIALS SCIENCE, 228, 112345 (2023). (DOI: 10.1016/j.commatsci.2023.112345) (abstract)
Objective molecular dynamics study of cross slip under high-rate deformation, G Pahlani and AR Balakrishna and RD James, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 179, 105361 (2023). (DOI: 10.1016/j.jmps.2023.105361) (abstract)
The atomic structure of imogolite nanotubes: A 50 years old issue reinvestigated by X-ray scattering experiments and molecular dynamics simulations, A D'Angelo and E Paineau and S Rouzière and É Elkaim and C Goldmann and D Toquer and S Rols and P Launois, APPLIED CLAY SCIENCE, 242, 107043 (2023). (DOI: 10.1016/j.clay.2023.107043) (abstract)
Phonon transport across GaN-diamond interface: The nontrivial role of pre-interface vacancy-phonon scattering, C Yang and J Wang and DZ Ma and ZQ Li and ZY He and LH Liu and ZW Fu and JY Yang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 214, 124433 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124433) (abstract)
Scaling of nanoscale elastic and tensile failure properties of cementitious calcium-silicate-hydrate materials at cryogenic temperatures: A molecular simulation study, XP Zhu and L Brochard and M Vandamme and ZW Jiang, CEMENT AND CONCRETE RESEARCH, 172, 107242 (2023). (DOI: 10.1016/j.cemconres.2023.107242) (abstract)
CHARMM-GUI PDB Manipulator: Various PDB Structural Modifications for Biom-olecular Modeling and Simulation, SJ Park and N Kern and T Brown and J Lee and W Im, JOURNAL OF MOLECULAR BIOLOGY, 435, 167995 (2023). (DOI: 10.1016/j.jmb.2023.167995) (abstract)
Scaling up to macroscale superlubricity of sp2-dominated structural carbon films: Graphene and carbon onion, X Yang and YF Wang and JY Zhang, APPLIED SURFACE SCIENCE, 636, 157784 (2023). (DOI: 10.1016/j.apsusc.2023.157784) (abstract)
Effects of rejuvenation modes on the microstructures and mechanical properties of metallic glasses, S Li and Y Yu and PS Branicio and ZD Sha, MATERIALS TODAY COMMUNICATIONS, 36, 106493 (2023). (DOI: 10.1016/j.mtcomm.2023.106493) (abstract)
Structural mechanisms of enhanced mechanical property in ZrCu metallic glass at low temperatures, MF Li and YH Zhou and PW Wang and B Malomo and L Yang, INTERNATIONAL JOURNAL OF PLASTICITY, 167, 103680 (2023). (DOI: 10.1016/j.ijplas.2023.103680) (abstract)
Stability of binary precipitates in Cu-Ni-Si-Cr alloys investigated through active learning, AD Carral and X Xu and S Gravelle and A YazdanYar and S Schmauder and M Fyta, MATERIALS CHEMISTRY AND PHYSICS, 306, 128053 (2023). (DOI: 10.1016/j.matchemphys.2023.128053) (abstract)
Intervening liquid-vapor interface with atomically thin nanopore-film to manipulate kinetically limited evaporation, R Fu and JH Li and Z Huang, JOURNAL OF MOLECULAR LIQUIDS, 385, 122410 (2023). (DOI: 10.1016/j.molliq.2023.122410) (abstract)
Effect of Si segregation at grain boundaries on the mechanical behaviours of ageing Al metallization layer in insulated gate bipolar transistor module, T An and XX Chen and Q Wang and J Han and F Qin and YW Dai and P Chen and YP Gong, MOLECULAR SIMULATION, 49, 1281-1292 (2023). (DOI: 10.1080/08927022.2023.2225632) (abstract)
Halide Vacancies Create No Charge Traps on Lead Halide Perovskite Surfaces but Can Generate Deep Traps in the Bulk, JY Ran and BP Wang and YF Wu and DY Liu and CM Perez and AS Vasenko and OV Prezhdo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 6028-6036 (2023). (DOI: 10.1021/acs.jpclett.3c01231) (abstract)
Early Prediction of Ion Transport Properties in Solid Polymer Electrolytes Using Machine Learning and System Behavior-Based Descriptors of Molecular Dynamics Simulations, A Khajeh and D Schweigert and SB Torrisi and LD Hung and BD Storey and H Kwon, MACROMOLECULES, 56, 4787-4799 (2023). (DOI: 10.1021/acs.macromol.3c00416) (abstract)
Pore-Networked Gels: Permanently Porous Ionic Liquid Gels with Linked Metal-Organic Polyhedra Networks, ZM Wang and A Ozcan and GA Craig and F Haase and T Aoyama and D Poloneeva and K Horio and M Higuchi and MS Yao and CM Doherty and G Maurin and K Urayama and A Bavykina and S Horike and J Gascon and R Semino and S Furukawa, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 14456-14465 (2023). (DOI: 10.1021/jacs.3c03778) (abstract)
Effect of crystal orientation on the nanoindentation deformation behavior of TiN coating based on molecular dynamics, JY Li and SQ Yang and LG Dong and JR Zhang and ZX Zheng and JH Liu, SURFACE & COATINGS TECHNOLOGY, 467, 129721 (2023). (DOI: 10.1016/j.surfcoat.2023.129721) (abstract)
Hybrid molecular dynamic Monte Carlo simulation and experimental production of a multi-component Cu-Fe-Ni-Mo-W alloy, M Dias and PA Carvalho and AP Gonçalves and E Alves and JB Correia, INTERMETALLICS, 161, 107960 (2023). (DOI: 10.1016/j.intermet.2023.107960) (abstract)
Molecular dynamics simulations study on structure and properties of CaO-MgO-B2O3-Al2O3-SiO2 glasses with different B2O3/MgO, R Yang and Y Zhang and Q Zu and SX Huang and LZ Zhang and L Deng and HD Zeng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 616, 122458 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122458) (abstract)
A reactive molecular dynamics simulation of the atomic oxygen impact on poly(p-phenylene-terephthalamide), L Liu and CQ Miao and D Song and JF Shi and WX Liu, COMPUTATIONAL MATERIALS SCIENCE, 228, 112341 (2023). (DOI: 10.1016/j.commatsci.2023.112341) (abstract)
Light-driven self-assembly of spiropyran-functionalized covalent organic framework, G Das and T Prakasam and N Alkhatib and RG AbdulHalim and F Chandra and SK Sharma and B Garai and S Varghese and MA Addicoat and F Ravaux and R Pasricha and R Jagannathan and N Saleh and S Kirmizialtin and MA Olson and A Trabolsi, NATURE COMMUNICATIONS, 14, 3765 (2023). (DOI: 10.1038/s41467-023-39402-8) (abstract)
Quantifying low-energy nitrogen ion channeling in α-titanium by molecular dynamics simulations, M Lebeda and J Drahokoupil and P Vertát and P Vlcák, MATERIALS CHEMISTRY AND PHYSICS, 306, 128098 (2023). (DOI: 10.1016/j.matchemphys.2023.128098) (abstract)
Filler-induced heterogeneous nucleation of polymer crystals investigated by molecular dynamics simulations, D Wadkin-Snaith and P Mulheran and K Johnston, POLYMER, 281, 126113 (2023). (DOI: 10.1016/j.polymer.2023.126113) (abstract)
Learning molecular dynamics: predicting the dynamics of glasses by a machine learning simulator, H Liu and ZJ Huang and SS Schoenholz and ED Cubuk and MM Smedskjaer and YZ Sun and W Wang and M Bauchy, MATERIALS HORIZONS, 10, 3416-3428 (2023). (DOI: 10.1039/d3mh00028a) (abstract)
Impacts of kerogen type and thermal maturity on methane and water adsorption isotherms: A molecular simulation approach, IS de Araujo and A Jagadisan and Z Heidari, FUEL, 352, 128944 (2023). (DOI: 10.1016/j.fuel.2023.128944) (abstract)
Segregation to α2/γ interfaces in TiAl alloys: A multiscale QM/MM study, D Gehringer and L Huber and J Neugebauer and D Holec, PHYSICAL REVIEW MATERIALS, 7, 063604 (2023). (DOI: 10.1103/PhysRevMaterials.7.063604) (abstract)
Atomistic response of monocrystalline boron carbide to dynamic triaxial tension, AA Cheenady and A Awasthi and G Subhash, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 101, 105061 (2023). (DOI: 10.1016/j.euromechsol.2023.105061) (abstract)
Repeated Microphase Separation and Heating-free Distillation-like Behavior of Miscible Binary Liquid Mixtures Using Nanoconfined Grafted Polymer Layers, SA Etha and S Das, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5959-5966 (2023). (DOI: 10.1021/acs.jpcb.3c01353) (abstract)
Atomic Cluster Expansion for Quantum-Accurate Large-Scale Simulations of Carbon, M Qamar and M Mrovec and Y Lysogorskiy and A Bochkarev and R Drautz, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5151-5167 (2023). (DOI: 10.1021/acs.jctc.2c01149) (abstract)
Effects of Cross-Linking Degree and Characteristic Components on Mechanical Properties of Highly Cross-Linked Phenolic Resins: A Molecular Dynamics Simulation Study, SL Liu and YS Yan and YX Xu and C Yang and YQ Fan and JB Xu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 10069-10079 (2023). (DOI: 10.1021/acs.iecr.3c00652) (abstract)
Polydots, soft nanoparticles, at membrane interfaces, S Wijesinghe and C Junghans and D Perahia and GS Grest, RSC ADVANCES, 13, 19227-19234 (2023). (DOI: 10.1039/d3ra02085a) (abstract)
Adiabatic limit collapse and local interaction effects in non-linear active microrheology molecular simulations of two-dimensional fluids, J Munguia-Valadez and A Ledesma-Durán and JA Moreno-Razo and I Santamaria- Holek, SOFT MATTER, 19, 5288-5299 (2023). (DOI: 10.1039/d3sm00358b) (abstract)
Influence of water penetration on glass fiber-epoxy resin interface under electric field: A DFT and molecular dynamics study, J Xie and ZQ Liu and HN Tian and Z Zhou and Q Xie and FC Lü and L Cheng, JOURNAL OF MOLECULAR LIQUIDS, 385, 122346 (2023). (DOI: 10.1016/j.molliq.2023.122346) (abstract)
Influence of rhenium-decorated dislocation loops on edge dislocation gliding in tungsten, TR Yang and YH Li and QY Ren and D Terentyev and HX Xie and N Gao and HB Zhou and F Gao and GH Lu, SCRIPTA MATERIALIA, 235, 115624 (2023). (DOI: 10.1016/j.scriptamat.2023.115624) (abstract)
Evaluations of atomic-resolution strain fields using molecular dynamics simulations combined with corrected smoothed particle hydrodynamics, Y Kawagoe and T Okabe, COMPUTATIONAL MATERIALS SCIENCE, 228, 112333 (2023). (DOI: 10.1016/j.commatsci.2023.112333) (abstract)
From microemulsion phase diagrams to hydrophilicity and hydration controlled adsorption: a dissipative particle dynamics modelling study of phospholipid assembly in bio oils, M Vuorte and M Sammalkorpi, SOFT MATTER, 19, 5538-5550 (2023). (DOI: 10.1039/d3sm00508a) (abstract)
Development of bromine-related potentials for molecular dynamics simulations of the oxyhalide photo-thermo-refractive glass, YJ Zhang and JP Yan and ZY Zhu and FM Wang and L Deng and DB He and JC Du and LL Hu, CERAMICS INTERNATIONAL, 49, 26794-26802 (2023). (DOI: 10.1016/j.ceramint.2023.05.216) (abstract)
Surface morphology of polycrystalline cerium-lanthanum alloy in nanometric cutting, J Ren and M Lai and FZ Fang, JOURNAL OF MANUFACTURING PROCESSES, 101, 714-720 (2023). (DOI: 10.1016/j.jmapro.2023.05.111) (abstract)
Xenon ion implantation induced defects and amorphization in 4H-SiC: Insights from MD simulation and Raman spectroscopy characterization, YX Fan and ZW Xu and CJ Yang and Z Yang and K Zhang and SX Zheng, CERAMICS INTERNATIONAL, 49, 26654-26664 (2023). (DOI: 10.1016/j.ceramint.2023.05.200) (abstract)
Understanding of the effect of wear particles removal from the surface on grinding silicon carbide by molecular dynamics simulations, YH Huang and YQ Zhou and JM Li and FL Zhu, DIAMOND AND RELATED MATERIALS, 137, 110150 (2023). (DOI: 10.1016/j.diamond.2023.110150) (abstract)
Unrevealing grain boundary mobility in the precipitate hardening high entropy alloys, YK Wang and FS Tan and J Li and B Liu and QH Fang, JOURNAL OF ALLOYS AND COMPOUNDS, 960, 170952 (2023). (DOI: 10.1016/j.jallcom.2023.170952) (abstract)
Kinetic and thermodynamic property study of electrostatic-assisted porous liquids, nanofluids and nanoparticle organic hybrid materials by molecular dynamics simulation, LS Sheng and Y Wang and ZQ Chen, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 674, 131898 (2023). (DOI: 10.1016/j.colsurfa.2023.131898) (abstract)
Analyzing the strong influence of the cationic environment on the charge carrier's jumping in a superionic conductor, EIV Tulandy and AG Muriel and MA Frechero, MATERIALS TODAY COMMUNICATIONS, 36, 106501 (2023). (DOI: 10.1016/j.mtcomm.2023.106501) (abstract)
Toward Directional Motion on Graphene by Uniaxial Strain, SM Mofidi and HN Pishkenari and CJ Edelmaier, IRANIAN JOURNAL OF SCIENCE AND TECHNOLOGY-TRANSACTIONS OF MECHANICAL ENGINEERING (2023). (DOI: 10.1007/s40997-023-00676-4) (abstract)
Surface Effect on Phase Transformation of Single Crystal NiTi Shape Memory Alloys Studied by Molecular Dynamics Simulation, BF Liu and YY Wang and JC Li and WP Wu, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202300358) (abstract)
Microscopic Origin of Electrochemical Capacitance in Metal-Organic Frameworks, SJ Shin and JW Gittins and MJ Golomb and AC Forse and A Walsh, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 14529-14538 (2023). (DOI: 10.1021/jacs.3c04625) (abstract)
Anisotropic and Finite Effects on Intermolecular Vibration and Relaxation Dynamics: Low-Frequency Raman Spectroscopy of Water Film and Droplet on Graphene by Molecular Dynamics Simulations, T Inagaki and M Hatanaka and S Saito, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5869-5880 (2023). (DOI: 10.1021/acs.jpcb.3c02109) (abstract)
Updates to the DScribe library: New descriptors and derivatives, J Laakso and L Himanen and H Homm and EV Morooka and MOJ Jäger and M Todorovic and P Rinke, JOURNAL OF CHEMICAL PHYSICS, 158, 234802 (2023). (DOI: 10.1063/5.0151031) (abstract)
Segregation of fluids with polymer additives at domain interfaces: a dissipative particle dynamics study, D Gogoi and A Chauhan and S Puri and A Singh, SOFT MATTER, 19, 6433-6445 (2023). (DOI: 10.1039/d3sm00504f) (abstract)
Molecular perspectives of interfacial properties of the hydrogen plus water mixture in contact with silica or kerogen, YF Yang and AKN Nair and WW Zhu and SX Sang and SY Sun, JOURNAL OF MOLECULAR LIQUIDS, 385, 122337 (2023). (DOI: 10.1016/j.molliq.2023.122337) (abstract)
Dynamic tensile fracture of iron: Molecular dynamics simulations and micromechanical model based on dislocation plasticity, VV Pogorelko and AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 167, 103678 (2023). (DOI: 10.1016/j.ijplas.2023.103678) (abstract)
Molecular dynamics simulations of interface structure and deformation mechanisms in metal/ceramic composites under tension, AQ Pan and WY Wang and JP Xie and H Zhang and SM Hao, MECHANICS OF MATERIALS, 184, 104688 (2023). (DOI: 10.1016/j.mechmat.2023.104688) (abstract)
The spectrum of interstitial solute energies in polycrystals, M Wagih and CA Schuh, SCRIPTA MATERIALIA, 235, 115631 (2023). (DOI: 10.1016/j.scriptamat.2023.115631) (abstract)
Enhanced nanocrystalline stability of BCC iron via copper segregation, FY Wang and LS Dong and HH Wu and PH Bai and SZ Wang and GL Wu and JH Gao and JM Zhu and XY Zhou and XP Mao, PROGRESS IN NATURAL SCIENCE- MATERIALS INTERNATIONAL, 33, 185-192 (2023). (DOI: 10.1016/j.pnsc.2023.05.001) (abstract)
Ultra-Tough Waterborne Polyurethane-Based Graft-Copolymerized Piezoresistive Composite Designed for Rehabilitation Training Monitoring Pressure Sensors, X Yu and H Yang and ZH Ye and KF Chen and T Yuan and YB Dong and R Xiao and ZR Wang, SMALL, 19 (2023). (DOI: 10.1002/smll.202303095) (abstract)
High-Throughput Screening and Prediction of High Modulus of Resilience Polymers Using Explainable Machine Learning, TL Yue and JL He and L Tao and Y Li, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4641-4653 (2023). (DOI: 10.1021/acs.jctc.3c00131) (abstract)
Computational Discovery of Stable Metal-Organic Frameworks for Methane- to-Methanol Catalysis, H Adamji and A Nandy and I Kevlishvili and Y Román-Leshkov and HJ Kulik, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 14365-14378 (2023). (DOI: 10.1021/jacs.3c03351) (abstract)
Deformation Coupled Moire Mapping of Superlubricity in Graphene, HZ Bai and GJ Zou and HW Bao and SZ Li and F Ma and HJ Gao, ACS NANO, 17, 12594-12602 (2023). (DOI: 10.1021/acsnano.3c02915) (abstract)
Molecular dynamics simulation of the mechanical and thermal properties of phagraphene nanosheets and nanotubes: a review, A Sharma and S Sharma and S Ajori, JOURNAL OF MATERIALS SCIENCE, 58, 10222-10260 (2023). (DOI: 10.1007/s10853-023-08672-4) (abstract)
Influence of surface burnishing process with single strain path and reciprocating strain path on copper wear behavior, ZY Zhou and QY Zheng and Y Li and ZG Jiang and ZP Yuan and JY Yan and ZY Piao, WEAR, 530, 205022 (2023). (DOI: 10.1016/j.wear.2023.205022) (abstract)
Competitive and synergistic mechanisms of adsorption-hydration during methane storage in the wet ZIF-8 fixed bed, Z Li and N Li and JY Kan and B Liu and GJ Chen, FUEL, 351, 129055 (2023). (DOI: 10.1016/j.fuel.2023.129055) (abstract)
Entropic contribution of ACE2 glycans to RBD binding, ML Mugnai and S Shin and D Thirumalai, BIOPHYSICAL JOURNAL, 122, 2506-2517 (2023). (DOI: 10.1016/j.bpj.2023.05.003) (abstract)
Tuning of lattice thermal conductivity of amorphous Fe0.85Zr0.15 by nanostructured voids, pressure and temperature, E Gürbüz and B Sanyal, JOURNAL OF NON-CRYSTALLINE SOLIDS, 616, 122430 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122430) (abstract)
A ReaxFF-based molecular dynamics study of the destruction of PFAS due to ultrasound*, BB de Souza and SA Hewage and JA Kewalramani and AC van Duin and JN Meegoda, ENVIRONMENTAL POLLUTION, 333, 122026 (2023). (DOI: 10.1016/j.envpol.2023.122026) (abstract)
Laser induced diamond/graphite structure for all-carbon deep- ultraviolet photodetector, F Li and H Bao and Y Li and F Ma and H Wang, APPLIED SURFACE SCIENCE, 636, 157818 (2023). (DOI: 10.1016/j.apsusc.2023.157818) (abstract)
High-entropy alloy nanocrystals with low-angle grain boundary for superb plastic deformability and recoverability, ZP Zhang and QS Huang and HF Zhou, INTERNATIONAL JOURNAL OF PLASTICITY, 167, 103679 (2023). (DOI: 10.1016/j.ijplas.2023.103679) (abstract)
The Fe addition as an effective treatment for improving the radiation resistance of fcc NixFe1-x single-crystal alloys, E Wyszkowska and C Mieszczynski and L Kurpaska and A Azarov and W Chrominski and Józwik and A Esfandiarpour and A Kosinska and D Kalita and R Diduszko and J Jagielski and ST Nori and M Alava, JOURNAL OF NUCLEAR MATERIALS, 584, 154565 (2023). (DOI: 10.1016/j.jnucmat.2023.154565) (abstract)
Mechanical and thermal properties of phosphorene under shear deformation, T Li and XY Bi and JW Kong, ACTA PHYSICA SINICA, 72, 126201 (2023). (DOI: 10.7498/aps.72.20230084) (abstract)
Phonon interference effects in graphene nanomesh, KB Shen and YG Liu and X Li and HX Li, ACTA PHYSICA SINICA, 72, 123102 (2023). (DOI: 10.7498/aps.72.20230361) (abstract)
Atomistic Understanding of the Competition between Dislocation and Twinning in Silver under Nanoindentation, YT Lin and SC Hsiao and IL Chang and JC Kuo, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202300320) (abstract)
3D-Printed Inherently Porous Structures with Tetrahedral Lattice Architecture: Experimental and Computational Study of Their Mechanical Behavior, MA Kuzina and CM Kurpiers and YY Tsai and R Schwaiger and SW Chang and P Levkin, MACROMOLECULAR MATERIALS AND ENGINEERING, 308 (2023). (DOI: 10.1002/mame.202300041) (abstract)
Complexation between Dendritic Polyelectrolytes and Amphiphilic Surfactants: The Impact of Surfactant Concentration and Hydrophobicity, JS Klos and J Paturej, MACROMOLECULES, 56, 5022-5032 (2023). (DOI: 10.1021/acs.macromol.3c00223) (abstract)
Modeling of polymer-enzyme conjugates formation: Thermodynamic perturbation theory and computer simulations, H Butovych and YV Kalyuzhnyi and T Patsahan and J Ilnytskyi, JOURNAL OF MOLECULAR LIQUIDS, 385, 122321 (2023). (DOI: 10.1016/j.molliq.2023.122321) (abstract)
Machine learning of twin/matrix interfaces from local stress field, JF Troncoso and Y Hu and NM della Ventura and A Sharma and X Maeder and V Turlo, COMPUTATIONAL MATERIALS SCIENCE, 228, 112322 (2023). (DOI: 10.1016/j.commatsci.2023.112322) (abstract)
Atomistic determination of Peierls barriers of dislocation glide in nickel, YP Si and Y Zhang and DK Chen and JL Wormald and BS Anglin and DL McDowell and T Zhu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 178, 105359 (2023). (DOI: 10.1016/j.jmps.2023.105359) (abstract)
Do dislocations always decrease thermal conductivity?, G Mora-Barzaga and EN Miranda and EM Bringa, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 193, 10874 (2023). (DOI: 10.1016/j.ijthermalsci.2023.108474) (abstract)
Effects of size on water vapour absorption and regeneration in lithium chloride nanocrystals, A Prakash and NK Katiyar and MY Suarez-Villagran and JH JR Miller and LD Machado and CS Tiwary and K Biswas and K Chattopadhyay, MATERIALS TODAY COMMUNICATIONS, 36, 106388 (2023). (DOI: 10.1016/j.mtcomm.2023.106388) (abstract)
Molecular dynamic study of oxygen ion diffusion and grain boundary in SrSc0.1Co0.9O3-8 perovskite solid oxide membrane, H Nagashima and R Falkenstein-Smith and J Ahn and T Tokumasu, SOLID STATE IONICS, 399, 116291 (2023). (DOI: 10.1016/j.ssi.2023.116291) (abstract)
Kinetics of substitutional Xe and self-interstitial Mo in γ U-10Mo: a molecular dynamic study, A Ullah and QY Wang and YS Song, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 178, 1147-1158 (2023). (DOI: 10.1080/10420150.2023.2223707) (abstract)
Machine learning molecular dynamics simulation identifying weakly negative effect of polyanion rotation on Li-ion migration, ZM Xu and HY Duan and Z Dou and MB Zheng and YX Lin and YH Xia and HT Zhao and YY Xia, NPJ COMPUTATIONAL MATERIALS, 9, 105 (2023). (DOI: 10.1038/s41524-023-01049-w) (abstract)
Understanding the desalination mechanism of a two-dimensional graphene- like membrane using data-driven design, K Meng and XY Zhao and YT Niu and S Ming and JJ Xu and HY Hou and XH Yu and J Rong, DIAMOND AND RELATED MATERIALS, 137, 110085 (2023). (DOI: 10.1016/j.diamond.2023.110085) (abstract)
Molecular dynamics simulation of argon pool boiling: A comparative study of employing nanoparticles and creating tree-root type nanostructures, H Hajebzadeh and E Abedini and P Adibi and M Hosseini, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 146, 106890 (2023). (DOI: 10.1016/j.icheatmasstransfer.2023.106890) (abstract)
Improving the adsorption strength of amine-based organic additives for reducing wear, PA Bonnaud and H Moritani and T Kinjo and N Sato and M Tohyama, TRIBOLOGY INTERNATIONAL, 187, 108675 (2023). (DOI: 10.1016/j.triboint.2023.108675) (abstract)
Peri-Net-Pro: the neural processes with quantified uncertainty for crack patterns, M Kim and G Lin, APPLIED MATHEMATICS AND MECHANICS- ENGLISH EDITION, 44, 1085-1100 (2023). (DOI: 10.1007/s10483-023-2991-9) (abstract)
Self-Assembly and the Properties of Micro-Mesoporous Carbon, C Ugwumadu and R Thapa and K Nepal and A Gautam and Y Al-Majali and J Trembly and DA Drabold, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1753-1762 (2023). (DOI: 10.1021/acs.jctc.3c00394) (abstract)
Mechanical, Electronic, and Optical Properties of 8-16-4 Graphyne: A 2D Carbon Allotrope with Dirac Cones, RM Tromer and ML Pereira and KAL Lima and AF Fonseca and LR da Silva and DS Galvao and LA Ribeiro, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 12226-12234 (2023). (DOI: 10.1021/acs.jpcc.3c01788) (abstract)
Molecular-Dynamic Study of the Interfacial Zone of Dissimilar Metals Under Compression and Shear, AI Dmitriev and AY Nikonov, RUSSIAN PHYSICS JOURNAL, 66, 191-198 (2023). (DOI: 10.1007/s11182-023-02926-z) (abstract)
Simulation study of shape memory polymer networks formed by free radical polymerization, CD Wick and AJ Peters and GQ Li, POLYMER, 281, 126114 (2023). (DOI: 10.1016/j.polymer.2023.126114) (abstract)
Prediction of sub-pyramid texturing as the next step towards high efficiency silicon heterojunction solar cells, FH Chu and XL Qu and YC He and WL Li and XQ Chen and ZL Zheng and M Yang and XN Ru and FG Peng and MH Qu and K Zheng and XX Xu and H Yan and YZ Zhang, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-39342-3) (abstract)
Simulated nanoindentation into single-phase fcc FexNi1-x alloys predicts maximum hardness for equiatomic stoichiometry, I Alabd Alhafez and OR Deluigi and D Tramontina and CJ Ruestes and EM Bringa and HM Urbassek, SCIENTIFIC REPORTS, 13, 9806 (2023). (DOI: 10.1038/s41598-023-36899-3) (abstract)
Searching for iron nanoparticles with a general-purpose Gaussian approximation potential, R Jana and MA Caro, PHYSICAL REVIEW B, 107, 245421 (2023). (DOI: 10.1103/PhysRevB.107.245421) (abstract)
Low hydrogen solubility in clay interlayers limits gas loss in hydrogen geological storage, TA Ho and CF Jove-Colon and YF Wang, SUSTAINABLE ENERGY & FUELS, 7 (2023). (DOI: 10.1039/d3se00363a) (abstract)
Microtubule-binding-induced allostery triggers LIS1 dissociation from dynein prior to cargo transport, WD Ton and Y Wang and PX Chai and C Beauchamp-Perez and NT Flint and LG Lammers and H Xiong and K Zhang and SM Markus, NATURE STRUCTURAL & MOLECULAR BIOLOGY, 30, 1365-+ (2023). (DOI: 10.1038/s41594-023-01010-x) (abstract)
Uncertainty quantification for granular materials with a stochastic discrete element method, DY Liu and MZ Lyu, COMPUTERS AND GEOTECHNICS, 161, 105560 (2023). (DOI: 10.1016/j.compgeo.2023.105560) (abstract)
Microscopic molecular and experimental insights into multi-stage inhibition mechanisms of alkylated hydrate inhibitor, B Liao and JT Wang and MC Li and KH Lv and Q Wang and J Li and XB Huang and R Wang and XD Lv and ZX Chen and JS Sun, ENERGY, 279, 128045 (2023). (DOI: 10.1016/j.energy.2023.128045) (abstract)
Porosity effect on the thermal and mechanical properties of U-50Zr alloy: A molecular dynamics study, MK Cai and TL Cong and HK Tian and HY Gu, JOURNAL OF NUCLEAR MATERIALS, 584, 154578 (2023). (DOI: 10.1016/j.jnucmat.2023.154578) (abstract)
Dynamic growth mechanism of tin whisker driven by compressive stress under thermal-mechanic-electric-diffusion coupling, L Zhang and JF Li and DJ Xiong and MR Xu and LM Yin and HH Zhang and ZX Yao, VACUUM, 215, 112299 (2023). (DOI: 10.1016/j.vacuum.2023.112299) (abstract)
Effect of water on mechano-chemical reactions of perfluoropolyether lubricant films in heat-assisted magnetic recording: A reactive molecular dynamics study, XY Chen and K Inayoshi and HD Zhang and N Koga and K Fukuzawa and S Itoh and N Azuma, TRIBOLOGY INTERNATIONAL, 187, 108674 (2023). (DOI: 10.1016/j.triboint.2023.108674) (abstract)
A coherent atomic configuration model of Ni4Ti3 and its application to atomic-level characterization of precipitation induced strain fields in NiTi alloy, S Liu and CB Ke and S Cao and X Ma and QS Wang and XP Zhang, MATERIALS LETTERS, 349, 134756 (2023). (DOI: 10.1016/j.matlet.2023.134756) (abstract)
Encapsulation of catechin derivatives in single-walled carbon nanotubes, M Meran and H Emisoglu-Kulahli, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1226, 114206 (2023). (DOI: 10.1016/j.comptc.2023.114206) (abstract)
Insights into the interfacial thermal transport properties of in-plane graphene/h-BN heterostructure with grain boundary, F Liu and Y Zhu and RY Wu and R Zou and SB Zhou and HM Ning and N Hu and C Yan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 214, 124390 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124390) (abstract)
Modeling of dislocation properties in Fe40Cr25Ni35 and Fe50Cr20Ni30 systems, TP Kaloni and A Prudil and DE Spearot and E Torres, NUCLEAR ENGINEERING AND DESIGN, 411, 112422 (2023). (DOI: 10.1016/j.nucengdes.2023.112422) (abstract)
Poly(A)-binding protein is an ataxin-2 chaperone that regulates biomolecular condensates, S Boeynaems and Y Dorone and YR Zhuang and V Shabardina and GZ Huang and A Marian and G Kim and A Sanyal and NE Sen and D Griffith and R Docampo and K Lasker and I Ruiz-Trillo and G Auburger and AS Holehouse and E Kabashi and Y Lin and AD Gitler, MOLECULAR CELL, 83, 2020-+ (2023). (DOI: 10.1016/j.molcel.2023.05.025) (abstract)
Mechanism of phase transition from OLCs with different structures to nPCD at high temperature and high pressure, LF Dai and YG Li and Q Zou and WQ Luo and HB Ren and XH Ye and YA Luo and WT Fu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 1322-1333 (2023). (DOI: 10.1016/j.jmrt.2023.05.277) (abstract)
Development and Application of a ReaxFF Reactive Force Field for Ni- Doped MoS2, K Mohammadtabar and E Guerrero and SR Garcia and YK Shin and ACT van Duin and DA Strubbe and A Martini, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 12171-12183 (2023). (DOI: 10.1021/acs.jpcc.3c00668) (abstract)
Water-Accelerated Transport: Vapor-Phase Nerve Agent Simulant Delivery within a Catalytic Zirconium Metal-Organic Framework as a Function of Relative Humidity, R Wang and KH Shi and J Liu and RQ Snurr and JT Hupp, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 13979-13988 (2023). (DOI: 10.1021/jacs.3c03708) (abstract)
Molecular Latent Space Simulators for Distributed and Multimolecular Trajectories, MS Jones and ZA McDargh and RP Wiewiora and JA Izaguirre and HF Xu and AL Ferguson, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 5470-5490 (2023). (DOI: 10.1021/acs.jpca.3c01362) (abstract)
Ion transport in two-dimensional flexible nanoporous membranes, Y Noh and NR Aluru, NANOSCALE, 15, 11090-11098 (2023). (DOI: 10.1039/d3nr00875d) (abstract)
The largest fullerene, M Gatchell and H Zettergren and K Hansen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 16790-16795 (2023). (DOI: 10.1039/d3cp01716h) (abstract)
Intrinsic auxeticity and mechanical anisotropy of Si9C15 siligraphene, JL Zhou and J Li and J Zhang, NANOSCALE, 15, 11714-11726 (2023). (DOI: 10.1039/d3nr00026e) (abstract)
Getting over the hump with KAMEL-LOBE: Kernel-averaging method to eliminate length-of-bin effects in radial distribution functions, SA Ghaffarizadeh and GJ Wang, JOURNAL OF CHEMICAL PHYSICS, 158, 224112 (2023). (DOI: 10.1063/5.0138068) (abstract)
Montmorillonite swelling properties with various surfactants based on molecular simulation, Y Liu and GS Cao and QC Cheng and YJ Bai and N Zhang and SB Zhai, JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY (2023). (DOI: 10.1080/01932691.2023.2225587) (abstract)
Shock compression of reactive Al/Ni multilayers-Phase transformations and mechanical properties, F Schwarz and R Spolenak, JOURNAL OF APPLIED PHYSICS, 133, 225105 (2023). (DOI: 10.1063/5.0147880) (abstract)
Equilibrium versus non-equilibrium stacking fault widths in NiCoCr, C Baruffi and M Ghazisaeidi and D Rodney and WA Curtin, SCRIPTA MATERIALIA, 235, 115536 (2023). (DOI: 10.1016/j.scriptamat.2023.115536) (abstract)
Tuning topology towards stronger and tougher polymers inspired by semi- crystalline cellulose nanofibrils, XZ Zhang and SZ Zhu, EXTREME MECHANICS LETTERS, 62, 102035 (2023). (DOI: 10.1016/j.eml.2023.102035) (abstract)
Temperature-dependent microwave dielectric permittivity of gallium oxide: A deep potential molecular dynamics study, ZQ Li and XL Duan and LH Liu and JY Yang, JOURNAL OF APPLIED PHYSICS, 133, 224103 (2023). (DOI: 10.1063/5.0149447) (abstract)
Liquid metal for high-entropy alloy nanoparticles synthesis, GH Cao and JJ Liang and ZL Guo and KA Yang and G Wang and HL Wang and XH Wan and ZY Li and YJ Bai and YL Zhang and JL Liu and YP Feng and ZY Zheng and C Lu and GZ He and ZY Xiong and Z Liu and SL Chen and YZ Guo and MQ Zeng and JH Lin and L Fu, NATURE, 619, 73-+ (2023). (DOI: 10.1038/s41586-023-06082-9) (abstract)
Formation of nanoribbons by carbon atoms confined in a single-walled carbon nanotube-A molecular dynamics study, S Eskandari and J Koltai and I László and M Vaezi and J Kürti, JOURNAL OF CHEMICAL PHYSICS, 158, 224304 (2023). (DOI: 10.1063/5.0151276) (abstract)
Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation, KE Blow and GA Tribello and GC Sosso and D Quigley, JOURNAL OF CHEMICAL PHYSICS, 158, 224102 (2023). (DOI: 10.1063/5.0152343) (abstract)
Coarse-grained modeling of polymers with end-on and side-on liquid crystal moieties: Effect of architecture, D Becerra and PR Jois and LM Hall, JOURNAL OF CHEMICAL PHYSICS, 158, 224901 (2023). (DOI: 10.1063/5.0152817) (abstract)
Machine learning predictions of diffusion in bulk and confined ionic liquids using simple descriptors, NS Bobbitt and JP Allers and JA Harvey and D Poe and JD Wemhoner and J Keth and JA Greathouse, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 1257-1274 (2023). (DOI: 10.1039/d3me00033h) (abstract)
Predicting the Effect of Hardener Composition on the Mechanical and Fracture Properties of Epoxy Resins Using Molecular Modeling, S Pal and K Dansuk and A Giuntoli and TW Sirk and S Keten, MACROMOLECULES, 56, 4447-4456 (2023). (DOI: 10.1021/acs.macromol.2c02577) (abstract)
OFraMP: a fragment-based tool to facilitate the parametrization of large molecules, M Stroet and B Caron and MS Engler and J van der Woning and A Kauffmann and M van Dijk and M El-Kebir and KM Visscher and J Holownia and C Macfarlane and BJ Bennion and S Gelpi-Dominguez and FC Lightstone and T van der Storm and DP Geerke and AE Mark and GW Klau, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 37, 357-371 (2023). (DOI: 10.1007/s10822-023-00511-7) (abstract)
The role of aromatic residues in controlling the supramolecular chirality of short amphiphilic peptides, H Qi and K Qi and J Li and CY He and MR Liao and XZ Hu and YR Zhao and YB Ke and CQ Zhang and J Zhang and JQ Wang and JR Lu and H Xu, NANO RESEARCH, 16, 12230-12237 (2023). (DOI: 10.1007/s12274-023-5783-y) (abstract)
Influence of hierarchical structure on deformation characteristics and mechanical response of nanotwinned copper, XY Ding and Y Yang and TH Cui and XY Zhang and ZL Yang, MOLECULAR SIMULATION, 49, 1157-1164 (2023). (DOI: 10.1080/08927022.2023.2222183) (abstract)
Equation of state for He bubbles in W and model of He bubble growth and bursting near W{100} surfaces derived from molecular dynamics simulations, W Setyawan and D Dasgupta and S Blondel and G Nandipati and KD Hammond and D Maroudas and BD Wirth, SCIENTIFIC REPORTS, 13, 9601 (2023). (DOI: 10.1038/s41598-023-35803-3) (abstract)
Experimental and molecular dynamics simulation study of toluene absorption by nanofluids, Q Yi and MM Meng and CA Zhao and CB Lv and GH Wan and LY Sun, SEPARATION AND PURIFICATION TECHNOLOGY, 322, 124262 (2023). (DOI: 10.1016/j.seppur.2023.124262) (abstract)
Response of mechanical properties and subsurface damage in β-SiC to temperature and crystal plane during nanoindentation simulation, JJ Chen and H Wu and SH Bai and JL Huang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 165, 107651 (2023). (DOI: 10.1016/j.mssp.2023.107651) (abstract)
Microstructure evolution of iron precipitates in (Fe, He)-irradiated 6H-SiC: A combined TEM and multiscale modeling, N Daghbouj and AT AlMotasem and J Vesely and B Li and HS Sen and M Karlik and J Lorincik and F Ge and L Zhang and V Krsjak and O Laguta and M Callisti and T Polcar, JOURNAL OF NUCLEAR MATERIALS, 584, 154543 (2023). (DOI: 10.1016/j.jnucmat.2023.154543) (abstract)
Atomistic study of the properties and behavior under uniaxial tensile stress of some representative UO2 grain boundaries, ZA Manorosoa and A Chrysochoos and A Jelea and Y Monerie and F Perales, COMPUTATIONAL MATERIALS SCIENCE, 228, 112314 (2023). (DOI: 10.1016/j.commatsci.2023.112314) (abstract)
Atomic oxygen degradation of a fluorine-containing colorless polyimide, YF Zhang and B Liao, POLYMER DEGRADATION AND STABILITY, 215, 110443 (2023). (DOI: 10.1016/j.polymdegradstab.2023.110443) (abstract)
Stress corrosion phenomenon of BeO at room temperature and its mechanism: Experimental and molecular dynamics study, MD Hou and XW Zhou and B Liu, MATERIALS TODAY COMMUNICATIONS, 35, 106385 (2023). (DOI: 10.1016/j.mtcomm.2023.106385) (abstract)
Investigation of different nanoparticles properties on the thermal conductivity and viscosity of nanofluids by molecular dynamics simulation, RH Zhang and S Qing and XH Zhang and ZM Luo and YQ Liu, NANOTECHNOLOGY REVIEWS, 12, 20220562 (2023). (DOI: 10.1515/ntrev-2022-0562) (abstract)
Nonlinear Mechanical Properties of Polymorphic CsPbI3 Perovskite from Reactive Molecular Dynamics Simulations, CX Cui and JW Jiang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11760-11766 (2023). (DOI: 10.1021/acs.jpcc.3c02939) (abstract)
A Reactive Force Field for Molecular Dynamics Simulations of Glucose in Aqueous Solution, HQ Cui and R Lai and SW Yuan and CY Liao and AH Wang and GH Li, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4286-4298 (2023). (DOI: 10.1021/acs.jctc.3c00013) (abstract)
Tribochemistry of Diamond-like Carbon: Interplay between Hydrogen Content in the Film and Oxidative Gas in the Environment, S Jang and M Rabbani and AL Ogrinc and MT Wetherington and A Martini and SH Kim, ACS APPLIED MATERIALS & INTERFACES, 15, 37997-38007 (2023). (DOI: 10.1021/acsami.3c05316) (abstract)
Transient water wires mediate selective proton transport in designed channel proteins, HT Kratochvil and LC Watkins and M Mravic and JL Thomaston and JM Nicoludis and NH Somberg and LJ Liu and M Hong and GA Voth and WF DeGrado, NATURE CHEMISTRY, 15, 1012-+ (2023). (DOI: 10.1038/s41557-023-01210-4) (abstract)
Mesoscale Simulation of Polymer Pyrolysis by Coarse-Grained Molecular Dynamics: A Parametric Study, VP Nguyen and I Jeon and SH Yang and ST Choi, ACS APPLIED MATERIALS & INTERFACES, 15, 30742-30755 (2023). (DOI: 10.1021/acsami.3c04192) (abstract)
Homogeneous and mechanically stable solid-electrolyte interphase enabled by trioxane-modulated electrolytes for lithium metal batteries, QK Zhang and XQ Zhang and J Wan and N Yao and TL Song and J Xie and LP Hou and MY Zhou and X Chen and BQ Li and R Wen and HJ Peng and Q Zhang and JQ Huang, NATURE ENERGY, 8, 725-735 (2023). (DOI: 10.1038/s41560-023-01275-y) (abstract)
Rapid Prediction of a Liquid Structure from a Single Molecular Configuration Using Deep Learning, CH Li and B Gilbert and S Farrell and P Zarzycki, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 63, 3742-3750 (2023). (DOI: 10.1021/acs.jcim.3c00472) (abstract)
Molecular simulation of adsorption and diffusion behavior of CO2 in pyrophyllite, CQ Li and SQ Liu and HQ Tian and JX Liang and YB Li, FUEL, 351, 128917 (2023). (DOI: 10.1016/j.fuel.2023.128917) (abstract)
Exploring pressure-dependent inelastic deformation and failure in bonded granular composites: An energetic materials perspective, JT Clemmer and KN Long and JA Brown, MECHANICS OF MATERIALS, 184, 104693 (2023). (DOI: 10.1016/j.mechmat.2023.104693) (abstract)
Atomistic simulations of nano-fiber-confined metal plasticity, WQ Wu and BQ Wei and A Misra and J Wang, SCRIPTA MATERIALIA, 235, 115619 (2023). (DOI: 10.1016/j.scriptamat.2023.115619) (abstract)
Anisotropy and grain size dependence of the effects of hydrogen on the shock-induced spallation in iron, LX Feng and XQ Zhang and WH Li and MZ Xiang and XH Yao, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 256, 108536 (2023). (DOI: 10.1016/j.ijmecsci.2023.108536) (abstract)
Molecular dynamics simulation of the transformation of Fe-Co alloy by machine learning force field based on atomic cluster expansion, YL Li and F Xu and L Hou and LC Sun and HJ Su and X Li and W Ren, CHEMICAL PHYSICS LETTERS, 826, 140646 (2023). (DOI: 10.1016/j.cplett.2023.140646) (abstract)
The structure evolution of halloysite nanotubes during the acid leaching process: A molecular dynamics study, YC Hua and TS Guo and FJ Li and LJ Fu and HM Yang, APPLIED CLAY SCIENCE, 242, 107021 (2023). (DOI: 10.1016/j.clay.2023.107021) (abstract)
Effects of microstructure and vibration parameters on mechanical properties of nanoimprinted FeNiCrCoCu high-entropy alloys, V Pham and TN Vu and TH Fang and DB Luu and V Hoang and NH Tran and MS Tran and QB Tao, PHYSICA B-CONDENSED MATTER, 665, 415028 (2023). (DOI: 10.1016/j.physb.2023.415028) (abstract)
Designing (TiZrHf)100-xCux high entropy alloys with abnormal as-cast divorced eutectoid microstructure and balanced mechanical properties, D Gu and ZL Ma and XY Li and ZD Shen and SK Guo and HZ Zhang and XW Cheng and HN Cai, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 879, 145217 (2023). (DOI: 10.1016/j.msea.2023.145217) (abstract)
Solvation Structure of Conjugated Organosulfur Polymers for Lithium- Sulfur Battery Cathodes, D Gayen and Y Schutze and S Groh and J Dzubiella, ACS APPLIED POLYMER MATERIALS, 5, 4799-4810 (2023). (DOI: 10.1021/acsapm.3c00379) (abstract)
Structural impact of niobium oxide on lithium silicate glasses: Results from advanced interaction-selective solid-state nuclear magnetic resonance and Raman spectroscopy, H Bradtmüller and QJ Zheng and A Gaddam and H Eckert and ED Zanotto, ACTA MATERIALIA, 255, 119061 (2023). (DOI: 10.1016/j.actamat.2023.119061) (abstract)
Improvement of desalination performance by adjusting the arrangement of lamellar MXene membrane, T Si and XY Ma and TR Wang and ST Chu and J Fan, SEPARATION AND PURIFICATION TECHNOLOGY, 322, 124265 (2023). (DOI: 10.1016/j.seppur.2023.124265) (abstract)
Twin Proliferation and Prolongation under Kinetic Control: Pd-Au Janus Icosahedra versus Pd@Au Core-Shell Starfishes, XY Qiu and V Pawlik and S Zhou and J Tao and YA Xia, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 13400-13410 (2023). (DOI: 10.1021/jacs.3c03682) (abstract)
Accelerating Non-Empirical Structure Determination of Ziegler-Natta Catalysts with a High-Dimensional Neural Network Potential, H Chikuma and G Takasao and T Wada and P Chammingkwan and J Behler and T Taniike, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11683-11691 (2023). (DOI: 10.1021/acs.jpcc.3c01511) (abstract)
Defect Engineering of Graphene for Dynamic Reliability, B Kumral and PG Demingos and T Cui and P Serles and N Barri and CV Singh and T Filleter, SMALL, 19 (2023). (DOI: 10.1002/smll.202302145) (abstract)
Combined analytical and molecular dynamics model of electrocaloric effect in poly(VDF-co-TrFE) copolymer, VI Sultanov and VV Atrazhev and DV Dmitriev, JOURNAL OF POLYMER SCIENCE, 61, 2091-2102 (2023). (DOI: 10.1002/pol.20230153) (abstract)
Probing Confinement Effects on the Infrared Spectra of Water with Deep Potential Molecular Dynamics Simulations, MC Andrade and TA Pham, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 5560-5566 (2023). (DOI: 10.1021/acs.jpclett.3c01054) (abstract)
Poisoning of Copper Chabazite Catalyst by Biodiesel Metal Contaminants: Effect of Alkali and Alkaline Earth Metals, V Mesilov and BL Zhuang and SB Xi and SL Bernasek, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11490-11505 (2023). (DOI: 10.1021/acs.jpcc.3c00488) (abstract)
Development of the microstructure of 2D graphene sheets in the molecular dynamics simulation of irradiation damage cascades, WL Wang and K Wang and D Wenjuan, INTERNATIONAL JOURNAL OF MODERN PHYSICS B (2023). (DOI: 10.1142/S0217979224502199) (abstract)
Effects of solvent conditions on the self-assembly of heterotrimeric collagen-like peptide (CLP) triple helices: a coarse-grained simulation study, PA Taylor and S Kronenberger and AM Kloxin and A Jayaraman, SOFT MATTER, 19, 4939-4953 (2023). (DOI: 10.1039/d3sm00374d) (abstract)
Cyclic microstructure analysis, crack propagation and life prediction of Inconel 750H considering the slip fracture energy, KM Wang and K Song and RS Xin and L Zhao and LY Xu, INTERNATIONAL JOURNAL OF PLASTICITY, 167, 103660 (2023). (DOI: 10.1016/j.ijplas.2023.103660) (abstract)
Computational study of native defects and oxygen diffusion in the YTiO3±δ as cathode materials in SOFCs, NR Martins and DD Borges and PD Borges, JOURNAL OF SOLID STATE CHEMISTRY, 325, 124142 (2023). (DOI: 10.1016/j.jssc.2023.124142) (abstract)
Predicting Dynamic Heterogeneity in Glass-Forming Liquids by Physics- Inspired Machine Learning, G Jung and G Biroli and L Berthier, PHYSICAL REVIEW LETTERS, 130, 238202 (2023). (DOI: 10.1103/PhysRevLett.130.238202) (abstract)
Atomistic simulation and experimental verification of tribological behavior of high entropy alloy/graphene composite coatings, S Li and WT Ye and YR Shi and Q Zhou and YN Chen and T Guo and YX Liu and LC Zhang and HF Wang, SURFACE & COATINGS TECHNOLOGY, 467, 129683 (2023). (DOI: 10.1016/j.surfcoat.2023.129683) (abstract)
Anomalous growth of dislocation density in titanium during recovery, I Ivanov and JJG Moreno and K Emurlaev and D Lazurenko and I Bataev, MATERIALS TODAY COMMUNICATIONS, 35, 106298 (2023). (DOI: 10.1016/j.mtcomm.2023.106298) (abstract)
Microscopic dynamics at the Running of the Bulls (San Fermin Festival) in the context of the Social Force Model, FE Cornes and GA Frank and CO Dorso, SAFETY SCIENCE, 166, 106218 (2023). (DOI: 10.1016/j.ssci.2023.106218) (abstract)
Unraveling the Microstructure of Inorganic Halide Perovskites during Thermally Driven Phase Transition and Degradation, X Luo and RX Hao and H Wang and WB Zhai and ZY Wang and ZJ Ning and Y Yu, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11632-11640 (2023). (DOI: 10.1021/acs.jpcc.3c02319) (abstract)
Unveiling the effect of interface on torsional behavior of crystalline Al-Al90Sm10 metallic glass nanolaminates, S Mishra and S Pal, PHILOSOPHICAL MAGAZINE, 103, 1507-1530 (2023). (DOI: 10.1080/14786435.2023.2219463) (abstract)
Atomic Oxygen-Induced Surface Erosion Behavior and Mechanical Degradation of Polyether Ether Ketone via Reactive Molecular Dynamics Simulations, GX Li and JJ Wang and B Niu and Y Xing and XB Liang and YY Zhang and DH Long, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5509-5520 (2023). (DOI: 10.1021/acs.jpcb.3c02074) (abstract)
Determining Ion Activity Coefficients in Ion-Exchange Membranes with Machine Learning and Molecular Dynamics Simulations, HKG Dona and T Olayiwola and LA Briceno-Mena and CG Arges and R Kumar and JA Romagnoli, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 9533-9548 (2023). (DOI: 10.1021/acs.iecr.3c00636) (abstract)
Effect of solvation shell structure on thermopower of liquid redox pairs, YC Chen and QQ Huang and TH Liu and X Qian and RG Yang, ECOMAT, 5, e12385 (2023). (DOI: 10.1002/eom2.12385) (abstract)
Short-range order and its impacts on the BCC MoNbTaW multi-principal element alloy by the machine-learning potential, PA Santos-Florez and SC Dai and Y Yao and H Yanxon and L Li and YJ Wang and Q Zhu and XX Yu, ACTA MATERIALIA, 255, 119041 (2023). (DOI: 10.1016/j.actamat.2023.119041) (abstract)
Atomistic insight into enhanced thermal decomposition of energetic material on graphene oxide, MY Feng and Y Wang and KH Luo, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 39, 5687-5695 (2023). (DOI: 10.1016/j.proci.2022.07.047) (abstract)
Deep-learning-assisted theoretical insights into the compatibility of environment friendly insulation medium with metal surface of power equipment, XH Wan and ZF Zhang and AY Wang and JH Su and WJ Zhou and J Robertson and Y Peng and Y Zheng and YZ Guo, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 648, 317-326 (2023). (DOI: 10.1016/j.jcis.2023.05.188) (abstract)
Nanoscale liquid-vapor phase change characteristics of binary mixtures from molecular dynamics perspective, D Chakraborty and SJ Esha and S Paul and MN Hasan, JOURNAL OF MOLECULAR LIQUIDS, 384, 122191 (2023). (DOI: 10.1016/j.molliq.2023.122191) (abstract)
Modular Software for Generating and Modeling Diverse Polymer Databases, A Santana-Bonilla and R Lopez-Rios de Castro and PK Sun and RM Ziolek and CD Lorenz, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 63, 3761-3771 (2023). (DOI: 10.1021/acs.jcim.3c00081) (abstract)
Investigation of the effect of iron nanoparticles on n-dodecane combustion under external electrostatic fields, EM Kritikos and A Giusti, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 39, 5667-5676 (2023). (DOI: 10.1016/j.proci.2022.07.003) (abstract)
Mechanical properties and deformation behavior of equiatomic CoCrFeMnNi high-entropy alloy foam: A molecular dynamics study, EE Nettey-Oppong and EE Mensah and E Effah and E Asare and MA Nartey, SOLID STATE COMMUNICATIONS, 371, 115236 (2023). (DOI: 10.1016/j.ssc.2023.115236) (abstract)
A reactive molecular dynamics study of NO removal by nitrogen- containing species in coal pyrolysis gas, ZZ Bai and XZ Jiang and KH Luo, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 39, 4573-4581 (2023). (DOI: 10.1016/j.proci.2022.07.154) (abstract)
Realistic phase diagram of water from "first principles" data-driven quantum simulations, SL Bore and F Paesani, NATURE COMMUNICATIONS, 14, 3349 (2023). (DOI: 10.1038/s41467-023-38855-1) (abstract)
Clustering of caffeine in water and its adsorption in activated carbon: Molecular simulations and experiments, H Ramézani and I Ellien and Z El Oufir and N Mathieu and S Delpeux and SK Bhatia, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 673, 131645 (2023). (DOI: 10.1016/j.colsurfa.2023.131645) (abstract)
Atomistic simulation of α-Al2O3 nanoparticle plastic anisotropy under compression, QQ Xu and J Chevalier and J Amodeo, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 5986-5999 (2023). (DOI: 10.1111/jace.19183) (abstract)
Elucidating solid electrolyte interphase formation in sodium-based batteries: key reductive reactions and inorganic composition, Y Liu and QT Sun and BT Yue and YY Zhang and T Cheng, JOURNAL OF MATERIALS CHEMISTRY A, 11, 14640-14645 (2023). (DOI: 10.1039/d3ta01878d) (abstract)
Exploring and Understanding the Multiscale Mechanical Degradation in Graphene Assemblies via Practical Microstructure Guided Modeling, HS Qin and WH Tong and QX Pei and ZQ Wang and GQ Zhang and Y Chen and P Li and JR Liu and Z Xu and YL Liu, ADVANCED FUNCTIONAL MATERIALS, 33, 2300210 (2023). (DOI: 10.1002/adfm.202300210) (abstract)
Failure to reproduce the results of "A new transferable interatomic potential for molecular dynamics simulations of borosilicate, FX Coudert, JOURNAL OF NON-CRYSTALLINE SOLIDS, 615, 122423 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122423) (abstract)
Coarse-grained molecular dynamic model for metallic materials, L Chalamet and D Rodney and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 228, 112306 (2023). (DOI: 10.1016/j.commatsci.2023.112306) (abstract)
InPc-modified gel electrolyte based on in situ polymerization in practical high-loading lithium-sulfur batteries, Y Guo and JH Lu and ZQ Jin and HR Chen and WK Wang and YQ Huang and AB Wang, CHEMICAL ENGINEERING JOURNAL, 469, 143714 (2023). (DOI: 10.1016/j.cej.2023.143714) (abstract)
Morse potential parameters of dissipative particle dynamics force fields for non-polarizable water models, R Ishizuka, JOURNAL OF MOLECULAR LIQUIDS, 384, 122246 (2023). (DOI: 10.1016/j.molliq.2023.122246) (abstract)
CNT-based nanogun triggered by an electric field, YY Kang and K Cai and J Shi and YJ Luo and YY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 228, 112305 (2023). (DOI: 10.1016/j.commatsci.2023.112305) (abstract)
Evaluation of water desalination performances of functionalized nanoporous graphene membranes by molecular dynamics simulation, MZ Dehaghani and AH Mashhadzadeh and N Vafa and B Firoozabadi and S Nouranian and B Golman and C Spitas, COMPUTATIONAL MATERIALS SCIENCE, 228, 112308 (2023). (DOI: 10.1016/j.commatsci.2023.112308) (abstract)
Effect of the shell thickness on the mechanical properties of arrays composed of hybrid core-shell Si/SiC nanoparticles with overlapped shells, KW Kayang and AN Volkov, CERAMICS INTERNATIONAL, 49, 24280-24292 (2023). (DOI: 10.1016/j.ceramint.2022.12.271) (abstract)
Evidence of twinning-induced plasticity (TWIP) and ultrahigh hardness in additively-manufactured near-eutectic Ni-Nb, MR Jones and NS Bobbitt and FW DelRio and MA Wilson and HC Howard and MA Endsley and JW Pegues and P Lu and AB Kustas and IJ Beyerlein and M Chandross and N Argibay, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08636-8) (abstract)
Bayesian optimization of metastable nickel formation during the spontaneous crystallization under extreme conditions, SM Estalaki and TF Luo and KV Manukyan, JOURNAL OF APPLIED PHYSICS, 133, 215901 (2023). (DOI: 10.1063/5.0150137) (abstract)
Microstructural evolution of periclase under irradiation by molecular dynamics simulations, A Chartier and P Fossati and L Van Brutzel and O Dorosh and J Jagielski, JOURNAL OF APPLIED PHYSICS, 133, 215902 (2023). (DOI: 10.1063/5.0144673) (abstract)
Revisiting thermal transport in single-layer graphene: On the applicability of thermal snapshot interatomic force constant extraction methodology for layered materials, S Alam and AG Gokhale and A Jain, JOURNAL OF APPLIED PHYSICS, 133, 215102 (2023). (DOI: 10.1063/5.0152112) (abstract)
Systematic modification of functionality in disordered elastic networks through free energy surface tailoring, D Mendels and F Byléhn and TW Sirk and JJ de Pablo, SCIENCE ADVANCES, 9, eadf7541 (2023). (DOI: 10.1126/sciadv.adf7541) (abstract)
TimeSOAP: Tracking high-dimensional fluctuations in complex molecular systems via time variations of SOAP spectra, C Caruso and A Cardellini and M Crippa and D Rapetti and GM Pavan, JOURNAL OF CHEMICAL PHYSICS, 158, 214302 (2023). (DOI: 10.1063/5.0147025) (abstract)
Anisotropic orientation dependent shock wave responses of monocrystalline molybdenum, YQ Hu and SH Ding and JF Xu and YH Zhang and WW Wu and R Xia, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 285-296 (2023). (DOI: 10.1016/j.jmrt.2023.05.245) (abstract)
Data-driven models for predicting intrinsically disordered protein polymer physics directly from composition or sequence, TH Chao and S Rekhi and J Mittal and DP Tabor, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 1146-1155 (2023). (DOI: 10.1039/d3me00053b) (abstract)
Ice Nucleation in Semiconfined Space Enclosed Partially by Nanosized Surfaces, CB Zhang and MZ Shao and X Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11338-11345 (2023). (DOI: 10.1021/acs.jpcc.3c02129) (abstract)
A Consistent Thermodynamic Characterization of the Adsorption Process through the Calculation of Free Energy Contributions, J Devémy and A Dequidt and P Malfreyt, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5360-5370 (2023). (DOI: 10.1021/acs.jpcb.3c01947) (abstract)
Spatial Separation of Enantiomers by Field-Modulated Surface Scattering, Y Chen and L Xu and M Urbakh and O Hod, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 10997-11004 (2023). (DOI: 10.1021/acs.jpcc.3c00502) (abstract)
Sequential self-propelled morphology transitions of nanoscale condensates enable a cascade jumping-droplet condensation, S Gao and J Qu and ZC Liu and WG Ma, NANO ENERGY, 113, 108558 (2023). (DOI: 10.1016/j.nanoen.2023.108558) (abstract)
Reliable machine learning potentials based on artificial neural network for graphene, A Singh and YM Li, COMPUTATIONAL MATERIALS SCIENCE, 227, 112272 (2023). (DOI: 10.1016/j.commatsci.2023.112272) (abstract)
Capillary nanowaves on surfactant-laden liquid films with surface viscosity and elasticity, YX Zhang and ZJ Ding, PHYSICAL REVIEW FLUIDS, 8, 064001 (2023). (DOI: 10.1103/PhysRevFluids.8.064001) (abstract)
A composite calcium silicate hydrate model of molecular dynamics simulations for mechanical properties, HT Wu and JW Pan and JT Wang, CHEMICAL PHYSICS LETTERS, 825, 140632 (2023). (DOI: 10.1016/j.cplett.2023.140632) (abstract)
On the surface chemisorption of oxidizing fine iron particles: Insights gained from molecular dynamics simulations, LC Thijs and EM Kritikos and A Giusti and G Ramaekers and JA van Oijen and P de Goey and XC Mi, COMBUSTION AND FLAME, 254, 112871 (2023). (DOI: 10.1016/j.combustflame.2023.112871) (abstract)
Molecular simulation on the desorption and extraction of methane in the slits with varying surface activity, CM Cui and DB Wang and L Zhang and ML Yang, CHEMICAL PHYSICS, 572, 111975 (2023). (DOI: 10.1016/j.chemphys.2023.111975) (abstract)
Impact of nanodroplets on cone-textured surfaces, HY Liu and J Zhang and J Luo and DS Wen, PHYSICAL REVIEW E, 107, 065101 (2023). (DOI: 10.1103/PhysRevE.107.065101) (abstract)
Investigation on liquid thermal conductivity of ethylene glycol (EG)/water mixtures: A comparative experimental and molecular dynamics simulation study, GL Jiang and Y Liu and C Liu, JOURNAL OF MOLECULAR LIQUIDS, 384, 122268 (2023). (DOI: 10.1016/j.molliq.2023.122268) (abstract)
Probing radiation resistance in simulated metallic core-shell nanoparticles, DR Tramontina and OR Deluigi and R Pinzón and J Rojas- Nunez and FJ Valencia and RC Pasianot and SE Baltazar and RI Gonzalez and EM Bringa, COMPUTATIONAL MATERIALS SCIENCE, 227, 112304 (2023). (DOI: 10.1016/j.commatsci.2023.112304) (abstract)
Thermally activated nature of synchro-Shockley dislocations in Laves phases, ZC Xie and D Chauraud and A Atila and E Bitzek and S Korte- Kerzel and J Guénolé, SCRIPTA MATERIALIA, 235, 115588 (2023). (DOI: 10.1016/j.scriptamat.2023.115588) (abstract)
Unveiling the complexity of nanodiamond structures, Q Zheng and X Shi and JY Jiang and HY Mao and N Montes and N Kateris and JA Reimer and H Wang and HM Zheng, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2301981120 (2023). (DOI: 10.1073/pnas.2301981120) (abstract)
Proximity to criticality predicts surface properties of biomolecular condensates, AGT Pyo and YJ Zhang and NS Wingreen, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2220014120 (2023). (DOI: 10.1073/pnas.2220014120) (abstract)
Influence of temperature and size of the projectile on perforation of graphene sheet under transverse impact using molecular dynamics, B Sardar and SP Singh and P Mahajan, MATERIALS TODAY COMMUNICATIONS, 35, 106332 (2023). (DOI: 10.1016/j.mtcomm.2023.106332) (abstract)
Hardening-softening of Al0.3CoCrFeNi high-entropy alloy under nanoindentation, QW Guo and H Hou and Y Pan and XL Pei and Z Song and PK Liaw and YH Zhao, MATERIALS & DESIGN, 231, 112050 (2023). (DOI: 10.1016/j.matdes.2023.112050) (abstract)
Mussel-Inspired Polydopamine Composite Mesoporous Bioactive Glass Nanoparticles: An Exploration of Potential Metal-Ion Loading Platform and In Vitro Bioactivity, BY Sui and ZY Xu and ZY Xue and Y Xiang and T Zhou and AM Beltrán and K Zheng and X Liu and AR Boccaccini, ACS APPLIED MATERIALS & INTERFACES, 15, 29550-29560 (2023). (DOI: 10.1021/acsami.3c03680) (abstract)
Theory of chromatin organization maintained by active loop extrusion, B Chan and M Rubinstein, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2222078120 (2023). (DOI: 10.1073/pnas.2222078120) (abstract)
Molecular dynamics study on defect evolution during the plastic deformation of nickel-based superalloy GH4169 single crystal under different rolling temperatures, F Yu and X Luo and JC Li, RSC ADVANCES, 13, 16880-16888 (2023). (DOI: 10.1039/d3ra02369a) (abstract)
Simulating dense, rate-independent suspension rheology using LAMMPS, C Ness, COMPUTATIONAL PARTICLE MECHANICS, 10, 2031-2037 (2023). (DOI: 10.1007/s40571-023-00605-x) (abstract)
Molecular dynamics study on the surface tension of succinic acid-water nano-aerosol droplets, C Zhang and LX Bu and ZC Zhang and ZX Fan and FX Fan, ACTA PHYSICA SINICA, 72, 114701 (2023). (DOI: 10.7498/aps.72.20222371) (abstract)
Qiu Yu-Jun, YJ Qiu and HX Li and YT Li and CP Huang and WH Li and XT Zhang and YG Liu, ACTA PHYSICA SINICA, 72, 113102 (2023). (DOI: 10.7498/aps.72.20230314) (abstract)
Stable Strain State of Single-Twinned AgPdF Nanoalloys under Formate Oxidation Reaction, Q Tang and LF Guo and T Jin and S Shan and Q Wang and JP Wang and BW Pan and Z Li and YH Chai and FY Chen, SMALL STRUCTURES, 4 (2023). (DOI: 10.1002/sstr.202300110) (abstract)
Molecular dynamics simulation of nanoindentation on nano-twinned FeCoCrNiCu high entropy alloy, YW Sun and H Xin and WD Song and D Zhao and SG Ma, MOLECULAR SIMULATION, 49, 1125-1134 (2023). (DOI: 10.1080/08927022.2023.2219761) (abstract)
Reversible densification and cooperative atomic movement induced "compaction" in vitreous silica: a new sight from deep neural network interatomic potentials, YN Qi and XG Guo and H Wang and SH Zhang and M Li and P Zhou and DM Guo, JOURNAL OF MATERIALS SCIENCE, 58, 9515-9532 (2023). (DOI: 10.1007/s10853-023-08599-w) (abstract)
Three-Dimensional Printing of Ag Nanoparticle Meshes for Antibacterial Activity, DS Song and JH Song and SH Ahn, ACS APPLIED NANO MATERIALS, 6, 10845-10852 (2023). (DOI: 10.1021/acsanm.3c02226) (abstract)
Modeling and investigation of fluid flow affecting thermal boundary conductance at the solid-fluid interface, SC Li and CC Lu and C Zhang and ZH Li and JH Zhao and JG Chen and N Wei, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 213, 124333 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124333) (abstract)
An interatomic potential for ternary NiTiHf shape memory alloys based on modified embedded atom method, S Ataollahi and MJ Mahtabi, COMPUTATIONAL MATERIALS SCIENCE, 227, 112278 (2023). (DOI: 10.1016/j.commatsci.2023.112278) (abstract)
Exceptional fatigue strength of a microstructurally stable bulk nanocrystalline alloy, C Kale and S Srinivasan and S Sharma and BC Hornbuckle and RK Koju and S Grendahl and K Darling and Y Mishin and K Solanki, ACTA MATERIALIA, 255, 119049 (2023). (DOI: 10.1016/j.actamat.2023.119049) (abstract)
On the role of history-dependent adsorbate distribution and metastable states in switchable mesoporous metal-organic frameworks, F Walenszus and V Bon and JD Evans and S Krause and J Getzschmann and S Kaskel and M Dvoyashkin, NATURE COMMUNICATIONS, 14, 3223 (2023). (DOI: 10.1038/s41467-023-38737-6) (abstract)
Molecular Simulation Study on the Wettability of a Surface Texturized with Hierarchical Pillars, K Kim and S Choi and ZQ Zhang and J Jang, MOLECULES, 28, 4513 (2023). (DOI: 10.3390/molecules28114513) (abstract)
Molecular dynamics simulation of Fe-Si alloys using a neural network machine learning potential, HJ Sun and C Zhang and L Tang and RH Wang and WY Xia and CZ Wang, PHYSICAL REVIEW B, 107, 224301 (2023). (DOI: 10.1103/PhysRevB.107.224301) (abstract)
Calculation of Self, Corrected, and Transport Diffusivities of Isopropyl Alcohol in UiO-66, CV Mhatre and JJ Wardzala and PB Shukla and M Agrawal and JK Johnson, NANOMATERIALS, 13, 1793 (2023). (DOI: 10.3390/nano13111793) (abstract)
High-Temperature Pyrolysis of N-Tetracosane Based on ReaxFF Molecular Dynamics Simulation, XW Yu and CH Zhang and HW Wang and YY Li and YJ Kang and K Yang, ACS OMEGA, 8, 20823-20833 (2023). (DOI: 10.1021/acsomega.3c01525) (abstract)
High-Throughput Computational Screening and Machine Learning Model for Accelerated Metal-Organic Frameworks Discovery in Toluene Vapor Adsorption, XH Liu and RH Wang and X Wang and DG Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11268-11282 (2023). (DOI: 10.1021/acs.jpcc.3c01749) (abstract)
Effect of Interfacial Regions and Surface Functional Groups on Chemical Transport in Polymer-Particle Composites, AR Hinkle and MA Browe and IO Iordanov and BA Mantooth and TP Pearl and MJ Varady, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11231-11239 (2023). (DOI: 10.1021/acs.jpcc.3c01379) (abstract)
Molecular dynamics simulation and nonlinear analysis of density fluctuations in Lennard-Jones fluid system near the critical point, Y Wang and JL Xu and QY Wang, CHINESE JOURNAL OF PHYSICS, 84, 132-151 (2023). (DOI: 10.1016/j.cjph.2022.12.012) (abstract)
Cluster-size distribution of ions in concentrated aqueous NaCl solutions: Molecular dynamics simulations, K Komori and T Terao, CHEMICAL PHYSICS LETTERS, 825, 140627 (2023). (DOI: 10.1016/j.cplett.2023.140627) (abstract)
Engineering the Electronic and Thermal Properties of Two-Dimensional Covalent Organic Frameworks, MA Rahman and S Thakur and PE Hopkins and A Giri, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11157-11166 (2023). (DOI: 10.1021/acs.jpcc.3c00652) (abstract)
Autonomous alignment and healing in multilayer soft electronics using immiscible dynamic polymers, CB Cooper and SE Root and L Michalek and S Wu and JC Lai and M Khatib and ST Oyakhire and R Zhao and J Qin and ZA Bao, SCIENCE, 380, 935-941 (2023). (DOI: 10.1126/science.adh0619) (abstract)
Nanoparticles induced intragranular and dislocation substructures in powder bed fusion for strengthening of high-entropy-alloy, T Shu and N Hu and F Liu and GJ Cheng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 878, 145110 (2023). (DOI: 10.1016/j.msea.2023.145110) (abstract)
Development of a neuroevolution machine learning potential of Pd-Cu- Ni-P alloys, R Zhao and SC Wang and ZZ Kong and YL Xu and K Fu and P Peng and CL Wu, MATERIALS & DESIGN, 231, 112012 (2023). (DOI: 10.1016/j.matdes.2023.112012) (abstract)
The role of graphene in Graphene-Filled carbon nanotube foam under compression and the corresponding microscopic deformation mechanism, S Wang and C Wang and LH Liang and SH Chen, MATERIALS & DESIGN, 231, 112043 (2023). (DOI: 10.1016/j.matdes.2023.112043) (abstract)
Tribochemistry of 1-Octene on Three Transition Metal Surfaces: Fe(100), Pt(111) and Ni(111), Y Wang and FL Duan, TRIBOLOGY LETTERS, 71, 37 (2023). (DOI: 10.1007/s11249-023-01709-4) (abstract)
Multiple Scratching: An Atomistic Study, IA Alhafez and M Kopnarski and HM Urbassek, TRIBOLOGY LETTERS, 71, 46 (2023). (DOI: 10.1007/s11249-023-01718-3) (abstract)
Molecular Structure and Environment Dependence of Shear-Driven Chemical Reactions: Tribopolymerization of Methylcyclopentane, Cyclohexane and Cyclohexene on Stainless Steel, YS Li and S Jang and FH Bhuiyan and A Martini and SH Kim, TRIBOLOGY LETTERS, 71, 49 (2023). (DOI: 10.1007/s11249-023-01703-w) (abstract)
n-Pentanol Lubrication of Silica Layers Passivated with Hydroxyl Groups Under Constant Shear Stress and Load and Isothermal Conditions, R Guerra-Gonzalez and VM Bastida-Silva and JL Rivera and FI Ramirez- Zavaleta and E Lima, TRIBOLOGY LETTERS, 71, 59 (2023). (DOI: 10.1007/s11249-023-01731-6) (abstract)
Determination of thermal conductivity of eutectic Al-Cu compounds utilizing experiments, molecular dynamics simulations and machine learning, A Nazarahari and AC Fromm and HC Ozdemir and C Klose and HJ Maier and D Canadinc, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 045001 (2023). (DOI: 10.1088/1361-651X/acc960) (abstract)
Atomistic simulation of the effect of porosity on shock response of nanoporous gold, CD Wu and GW Hong, JOURNAL OF MOLECULAR MODELING, 29, 173 (2023). (DOI: 10.1007/s00894-023-05581-w) (abstract)
Formation of Wear-Protective Tribofilms on Different Steel Surfaces During Lubricated Sliding, AM Khan and J Ahmed and SB Liu and T Martin and S Berkebile and YW Chung and QJ Wang, TRIBOLOGY LETTERS, 71, 63 (2023). (DOI: 10.1007/s11249-023-01735-2) (abstract)
On the Uniqueness of Wear Coefficient for Abrasive Wear at Nanoscale, L Ma and R Aghababaei, JOURNAL OF TRIBOLOGY-TRANSACTIONS OF THE ASME, 145, 062101 (2023). (DOI: 10.1115/1.4062099) (abstract)
On surface pre-melting of metallic nanoparticles: molecular dynamics study, VM Samsonov and IV Talyzin and SA Vasilyev and VV Puytov and AA Romanov, JOURNAL OF NANOPARTICLE RESEARCH, 25, 105 (2023). (DOI: 10.1007/s11051-023-05743-0) (abstract)
An Approach for Quantitative EHD Friction Prediction Based on Rheological Experiments and Molecular Dynamics Simulations, RB Xu and L Martinie and P Vergne and L Joly and N Fillot, TRIBOLOGY LETTERS, 71, 69 (2023). (DOI: 10.1007/s11249-023-01740-5) (abstract)
Molecular Dynamics Modeling of Thermal Conductivity of Several Hydrocarbon Base Oils, J Ahmed and QJ Wang and O Balogun and N Ren and R England and F Lockwood, TRIBOLOGY LETTERS, 71, 70 (2023). (DOI: 10.1007/s11249-023-01738-z) (abstract)
Theoretical study on the thermal transport and its tunability of a-plane trilayer GaN, YX Xu and GQ Sun and ZJ Wan and DW Xu and XB Luo, PHYSICA SCRIPTA, 98, 065944 (2023). (DOI: 10.1088/1402-4896/acd30b) (abstract)
Dynamic characteristics of rectangular single-layered black phosphorus- based mass sensor, XQ Ling and YQ Zhang and F Xu, PHYSICA SCRIPTA, 98, 065945 (2023). (DOI: 10.1088/1402-4896/acd30a) (abstract)
Computer simulation of phosphate-silicate and calcium phosphate- silicate systems, N Van Hong and NH Anh and T Iitaka and MT Lan, PHYSICA SCRIPTA, 98, 065704 (2023). (DOI: 10.1088/1402-4896/acd4fb) (abstract)
Guide of selecting substitutional elements for lower thermal conductive ceramics applied to thermal barrier coatings, P Zhang and W Ma and YY Li and CN Zhang and YW Qi and Y Bai and HY Dong and L Liu and ZC Xu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 444 (2023). (DOI: 10.1007/s00339-023-06725-8) (abstract)
Molecular dynamics investigation on nanoindentation mechanical response of graphene/nanotwinned aluminum matrix composites, JW Li and JG Guo and CY Qu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 456 (2023). (DOI: 10.1007/s00339-023-06739-2) (abstract)
Molecular dynamics study on the dependence of thermal conductivity on size and strain in GaN nanofilms, Y Tang and JK Liu and ZH Yu and LG Sun and LL Zhu, CHINESE PHYSICS B, 32, 066502 (2023). (DOI: 10.1088/1674-1056/acbf26) (abstract)
Dislocation mechanism of Ni47Co53 alloy during rapid solidification, YC Liu and YC Liang and Q Chen and L Zhang and JJ Ma and B Wang and TH Gao and Q Xie, CHINESE PHYSICS B, 32, 066104 (2023). (DOI: 10.1088/1674-1056/aca7ea) (abstract)
Square ice formation in CrOCl and graphene confinement, YJ Wang and JG Chen, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2023, 063203 (2023). (DOI: 10.1088/1742-5468/acd693) (abstract)
Investigating the Hydroxyl Reorientation in Hydroxyapatite Using Machine Learning Potentials, J Wang and X Wang and H Zhu and DG Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11369-11377 (2023). (DOI: 10.1021/acs.jpcc.3c02426) (abstract)
Collision-sticking rates of acid-base clusters in the gas phase determined from atomistic simulation and a novel analytical interacting hard-sphere model, H Yang and I Neefjes and V Tikkanen and J Kubecka and T Kurtén and H Vehkamäki and B Reischl, ATMOSPHERIC CHEMISTRY AND PHYSICS, 23, 5993-6009 (2023). (DOI: 10.5194/acp-23-5993-2023) (abstract)
Effect of DLVO interactions on the rheology and microstructure of non- Brownian suspensions, JH Wang and DY Pan, ACTA MECHANICA SINICA, 39, 322469 (2023). (DOI: 10.1007/s10409-023-22469-x) (abstract)
Phase distribution in nanochannels of supercritical fluid with different fluid-wall interactions, Y Wang and JL Xu and M Dong and J Xie and QH Wang, PHYSICS OF FLUIDS, 35, 062002 (2023). (DOI: 10.1063/5.0146928) (abstract)
Water-aluminum reaction by MD simulations and its interpretation defect formation, A Tigli and D Dispinar, COMPUTATIONAL MATERIALS SCIENCE, 227, 112301 (2023). (DOI: 10.1016/j.commatsci.2023.112301) (abstract)
Hydrostatic pressure-induced transition in grain boundary segregation tendency in nanocrystalline metals, ZY Zhang and C Deng, SCRIPTA MATERIALIA, 234, 115576 (2023). (DOI: 10.1016/j.scriptamat.2023.115576) (abstract)
Weak interaction engineering on thermal transport in metal-organic semiconductor nanocomposites with self-assembled monolayers, WT Wang and C Yang and SY Xiong and XY Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 213, 124326 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124326) (abstract)
Electric field modulation effect and mechanism on n-alkanes fuel pyrolysis: A ReaxFF MD and DFT study, WJ Zhou and WX Zhou and L Yang and ZJ Jia, FUEL, 350, 128759 (2023). (DOI: 10.1016/j.fuel.2023.128759) (abstract)
Prediction of Temperature-Dependent Mechanical Properties for SWCNT/Cu Nanocomposite Metamaterials: A Molecular Dynamics Study, HN Zhang and Y Fan and HS Shen, NANOMATERIALS, 13, 1885 (2023). (DOI: 10.3390/nano13121885) (abstract)
On the Microcrystal Structure of Sputtered Cu Films Deposited on Si(100) Surfaces: Experiment and Integrated Multiscale Simulation, G Zhu and MX Han and BJ Xiao and ZY Gan, MOLECULES, 28, 4786 (2023). (DOI: 10.3390/molecules28124786) (abstract)
Molecular Simulation of Methane Adsorption in Deep Shale Nanopores: Effect of Rock Constituents and Water, JF Wu and XF Yang and S Huang and SX Zhao and DL Zhang and J Zhang and CY Ren and CL Zhang and R Jiang and DC Liu and Q Yang and L Huang, MINERALS, 13, 756 (2023). (DOI: 10.3390/min13060756) (abstract)
Aluminum Bronze Crystallization on Deformed Base during Electron Beam Additive Manufacturing, AY Nikonov and DV Lychagin and AA Bibko and OS Novitskaya, METALS, 13, 1012 (2023). (DOI: 10.3390/met13061012) (abstract)
The Evolution of Structural Defects under Irradiation in W by Molecular Dynamics Simulation, RX Zheng and WJ Xuan and JJ Xie and SS Chen and LQ Yang and L Zhang, MATERIALS, 16, 4414 (2023). (DOI: 10.3390/ma16124414) (abstract)
Effect of Cross-Linking Density on Non-Linear Viscoelasticity of Vulcanized SBR: A MD Simulation and Experimental Study, T Yan and KJ Wang and XY Zhao and YY Gao, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 9970 (2023). (DOI: 10.3390/ijms24129970) (abstract)
Ultra-Fast Heating Process of Cu-Pd Bimetallic Nanoparticles Unraveled by Molecular Dynamics Simulation, ZK Zhou and X Guo and HL Jia and GX Li and X Fan and SL Ding, COATINGS, 13, 1078 (2023). (DOI: 10.3390/coatings13061078) (abstract)
Influence of Sputtering Pressure on the Micro-Topography of Sputtered Cu/Si Films: Integrated Multiscale Simulation, G Zhu and MX Han and BJ Xiao and ZY Gan, PROCESSES, 11, 1649 (2023). (DOI: 10.3390/pr11061649) (abstract)
Diffusion and Interdiffusion Study at Al- and O-Terminated Al2O3/AlSi12 Interface Using Molecular Dynamics Simulations, M Tahani and E Postek and T Sadowski, MATERIALS, 16, 4324 (2023). (DOI: 10.3390/ma16124324) (abstract)
The Primary Irradiation Damage of Hydrogen-Accumulated Nickel: An Atomistic Study, XT Yuan and H Huang and YH Zhong and B Cai and ZX Liu and Q Peng, MATERIALS, 16, 4296 (2023). (DOI: 10.3390/ma16124296) (abstract)
Cellulose-Hemicellulose-Lignin Interaction in the Secondary Cell Wall of Coconut Endocarp, S Mazumder and N Zhang, BIOMIMETICS, 8, 188 (2023). (DOI: 10.3390/biomimetics8020188) (abstract)
A Buoyancy-Assisted Mechanism of Scalable Colloidal Crystallization, ME Torki and VS Deshpande, ADVANCED POWDER TECHNOLOGY, 34, 104099 (2023). (DOI: 10.1016/j.apt.2023.104099) (abstract)
Modelling of dislocations, twins and crack-tips in HCP and BCC Ti, TQ Wen and AW Liu and R Wang and LF Zhang and J Han and H Wang and DJ Srolovitz and ZX Wu, INTERNATIONAL JOURNAL OF PLASTICITY, 166, 103644 (2023). (DOI: 10.1016/j.ijplas.2023.103644) (abstract)
Study of Speciation and Transport Properties for Different Compositions of Carbonates in Li2CO3 -Na2CO3 and Li2CO3 -K2CO3 Binary Systems at High Temperature in Molten State, A Zhadan and A Carof and V Sarou-Kanian and L del Campo and L Cosson and R Vuilleumier and M Malki and C Bessada, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11186-11194 (2023). (DOI: 10.1021/acs.jpcc.3c01226) (abstract)
Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes, PM Blanco and CF Narambuena and S Madurga and F Mas and JL Garcés, POLYMERS, 15, 2680 (2023). (DOI: 10.3390/polym15122680) (abstract)
Structural Disorder of CuO, ZnO, and CuO/ZnO Nanowires and Their Effect on Thermal Conductivity, HA Giraldo-Daza and JD Agudelo-Giraldo and CL Londoño-Calderón and H Reyes-Pineda, CRYSTALS, 13, 953 (2023). (DOI: 10.3390/cryst13060953) (abstract)
Leaflet Tensions Control the Spatio-Temporal Remodeling of Lipid Bilayers and Nanovesicles, R Lipowsky and R Ghosh and V Satarifard and A Sreekumari and M Zamaletdinov and B Rózycki and M Miettinen and A Grafmüller, BIOMOLECULES, 13, 926 (2023). (DOI: 10.3390/biom13060926) (abstract)
Evaluation of Machine Learning Interatomic Potentials for Gold Nanoparticles-Transferability towards Bulk, M Fronzi and RD Amos and R Kobayashi, NANOMATERIALS, 13, 1832 (2023). (DOI: 10.3390/nano13121832) (abstract)
Investigation of the Anomalous Behavior of the Density and Thermal Expansion in a Two-Dimensional System with the Hertz Potential, EA Gaiduk and YD Fomin and EN Tsiok and VN Ryzhov, PHYSICS OF WAVE PHENOMENA, 31, 135-140 (2023). (DOI: 10.3103/S1541308X23030044) (abstract)
Yielding in multicomponent metallic glasses: Universal signatures of elastic modulus heterogeneities, K Karimi and MJ Alava and S Papanikolaou, PHYSICAL REVIEW MATERIALS, 7, 063601 (2023). (DOI: 10.1103/PhysRevMaterials.7.063601) (abstract)
Effects of orientation on fatigue crack propagation of Ni3Al under super-gravity by molecular dynamics simulation, L Ma and LQ Zeng and CS Li and WY Hu, AIP ADVANCES, 13, 065118 (2023). (DOI: 10.1063/5.0153183) (abstract)
Molecular Dynamics Simulation of Femtosecond Laser Ablation of Cu50Zr50 Metallic Glass Based on Two-Temperature Model, JX Xu and DK Xue and O Gaidai and Y Wang and SL Xu, PROCESSES, 11, 1704 (2023). (DOI: 10.3390/pr11061704) (abstract)
Coalescence of surfactant-laden droplets, S Arbabi and P Deuar and M Denys and R Bennacer and ZZ Che and PE Theodorakis, PHYSICS OF FLUIDS, 35, 063329 (2023). (DOI: 10.1063/5.0153676) (abstract)
Investigations of void collapse in nanoporous Cu by molecular dynamics simulations, X Tian and H Zhang and MZ Xiang and JZ Cui, AIP ADVANCES, 13, 065027 (2023). (DOI: 10.1063/5.0153661) (abstract)
Atomistic model of the anisotropic response of ortho-Mo2C to indentation, IMP Espinosa and Y Karaaslan and C Sevik and A Martini, AIP ADVANCES, 13, 065125 (2023). (DOI: 10.1063/5.0150030) (abstract)
Toward new liquid crystal phases of DNA mesogens, K Gallagher and JM Yu and DA King and R Liu and E Eiser, APL MATERIALS, 11, 061129 (2023). (DOI: 10.1063/5.0145570) (abstract)
Dynamics of semiflexible ring polymer in chiral Brownian particles bath, XL Zhou and YZ Wang and BJ Xu and YP Liu and D Lu and J Luo and ZY Yang, AIP ADVANCES, 13, 065332 (2023). (DOI: 10.1063/5.0151885) (abstract)
Highly cross-linked carbon tube aerogels with enhanced elasticity and fatigue resistance, L Zhuang and D Lu and JJ Zhang and PF Guo and L Su and YB Qin and P Zhang and L Xu and M Niu and K Peng and HJ Wang, NATURE COMMUNICATIONS, 14, 3178 (2023). (DOI: 10.1038/s41467-023-38664-6) (abstract)
Approach to hyperuniformity in a metallic glass-forming material exhibiting a fragile to strong glass transition, H Zhang and XY Wang and JR Zhang and HB Yu and JF Douglas, EUROPEAN PHYSICAL JOURNAL E, 46, 50 (2023). (DOI: 10.1140/epje/s10189-023-00308-4) (abstract)
Molecular dynamics simulation of a new inhomogeneous concentration distribution model based on frictional behavior of FeNiCrCoCu high- entropy alloy, JZ Qiu and ZH Xu and JR Song and CX Hu and LL Miao and XD He, MATERIALS TODAY COMMUNICATIONS, 35, 106337 (2023). (DOI: 10.1016/j.mtcomm.2023.106337) (abstract)
Anti-sintering behavior and combustion process of aluminum nano particles coated with PTFE: A molecular dynamics study, JP Liu and HR Zhang and QL Yan, DEFENCE TECHNOLOGY, 24, 46-57 (2023). (DOI: 10.1016/j.dt.2022.03.010) (abstract)
Molecular Dynamics Simulation of Single Crystal Ni3Al Alloy During Laser Shock Peening, YZ Sun and HZ Zheng and YX Geng and GF Li and YX Xiao, RARE METAL MATERIALS AND ENGINEERING, 52, 2118-2125 (2023). (abstract)
Investigation of Kinetics of Formation of Methane plus Propane Hydrates by Molecular Dynamics Method in the Presence of Hydrate Seed and Sea Salt, RK Zhdanov and KV Gets and YY Bozhko and OO Subboting and VR Belosludov, JOURNAL OF ENGINEERING THERMOPHYSICS, 32, 312-320 (2023). (DOI: 10.1134/S181023282302008X) (abstract)
Molecular Dynamics Approach to Processes in Bulk Au Materials, VC Long and DN Trong, ACTA PHYSICA POLONICA A, 143, S191-S199 (2023). (DOI: 10.12693/APhysPolA.143.S191) (abstract)
Facile mechanochemical cycloreversion of polymer cross-linkers enhances tear resistance, S Wang and YX Hu and TB Kouznetsova and L Sapir and D Chen and A Herzog-Arbeitman and JA Johnson and M Rubinstein and SL Craig, SCIENCE, 380, 1248-1252 (2023). (DOI: 10.1126/science.adg3229) (abstract)
Correlated missing linker defects increase thermal conductivity in metal-organic framework UiO-66, M Islamov and P Boone and H Babaei and AJH McGaughey and CE Wilmer, CHEMICAL SCIENCE, 14, 6592-6600 (2023). (DOI: 10.1039/d2sc06120a) (abstract)
Theoretical assessments of Pd-PdO phase transformation and its impacts on H2O2 synthesis and decomposition pathways, M Vyas and F Fajardo-Rojas and DA Gómez-Gualdrón and S Kwon, CATALYSIS SCIENCE & TECHNOLOGY, 13, 3828-3848 (2023). (DOI: 10.1039/d3cy00404j) (abstract)
Ultrahigh-Density Double-Atom Catalyst with Spin Moment as an Activity Descriptor for the Oxygen-Reduction Reaction, P Lv and WJ Lv and DH Wu and G Tang and XW Yan and ZS Lu and DW Ma, PHYSICAL REVIEW APPLIED, 19, 054094 (2023). (DOI: 10.1103/PhysRevApplied.19.054094) (abstract)
Unwrapping NPT Simulations to Calculate Diffusion Coefficients, JT Bullerjahn and S von Bülow and M Heidari and J Hénin and G Hummer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 3406-3417 (2023). (DOI: 10.1021/acs.jctc.3c00308) (abstract)
A hybrid CFD-RMD multiscale coupling framework for interfacial heat and mass simulation under hyperthermal ablative conditions, ZF Ye and J Zhao and BJ Zhu and Z Jing and XC Sun and C Stemmer and NA Adams and DS Wen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 213, 124341 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124341) (abstract)
Molecular-scale insight into improved waterproofing of cement paste by protective epoxy resins nano-coating, XD Zhu and A Zaoui and W Sekkal, POWDER TECHNOLOGY, 426, 118679 (2023). (DOI: 10.1016/j.powtec.2023.118679) (abstract)
First-principles and reactive molecular dynamics study of the elastic properties of pentahexoctite-based nanotubes, WHS Brandao and JM De Sousa and AL Aguiar and DS Galvao and LA Ribeiro and AF Fonseca, MECHANICS OF MATERIALS, 183, 104694 (2023). (DOI: 10.1016/j.mechmat.2023.104694) (abstract)
Interactions between displacement cascades and grain boundaries in NiFe single-phase concentrated solid solution alloys, J Li and XH Yang and P Wang and Q Qian, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 541, 322-332 (2023). (DOI: 10.1016/j.nimb.2023.05.070) (abstract)
Effects of lattice and mass mismatch on primary radiation damage in W-Ta and W-Mo binary alloys, GY Wei and J Byggmästar and JZ Cui and K Nordlund and JL Ren and F Djurabekova, JOURNAL OF NUCLEAR MATERIALS, 583, 154534 (2023). (DOI: 10.1016/j.jnucmat.2023.154534) (abstract)
Dynamics of Associative Polymers with High Density of Reversible Bonds, SF Nian and S Patil and ST Zhang and M Kim and Q Chen and M Zhernenkov and T Ge and SW Cheng and LH Cai, PHYSICAL REVIEW LETTERS, 130, 228101 (2023). (DOI: 10.1103/PhysRevLett.130.228101) (abstract)
Graphene foam membranes with tunable pore size for next-generation reverse osmosis water desalination, DT Ho and TPN Nguyen and A Jangir and U Schwingenschlögl, NANOSCALE HORIZONS, 8, 1082-1089 (2023). (DOI: 10.1039/d2nh00475e) (abstract)
Cobalt diffusion during the initial stage of CVD diamond growth on cemented carbide - A molecular dynamics and experimental study, Y Qiao and SY Nie and WH Li and EZ Liu and XC Wang, APPLIED SURFACE SCIENCE, 633, 157589 (2023). (DOI: 10.1016/j.apsusc.2023.157589) (abstract)
Multi-scale investigation of short-range order and dislocation glide in MoNbTi and TaNbTi multi-principal element alloys, H Zheng and LTW Fey and XG Li and YJ Hu and L Qi and C Chen and SZ Xu and IJ Beyerlein and SP Ong, NPJ COMPUTATIONAL MATERIALS, 9, 89 (2023). (DOI: 10.1038/s41524-023-01046-z) (abstract)
Molecular Dynamics Simulation of Pore-Size Effects on Gas Adsorption Kinetics in Zeolites, JA Greathouse and MJ Paul and GP Xu and MD Powell, CLAYS AND CLAY MINERALS, 71, 54-73 (2023). (DOI: 10.1007/s42860-023-00231-x) (abstract)
Electron transparent nanotubes reveal crystallization pathways in confinement, JM Galloway and ZP Aslam and SR Yeandel and A Kulak and MA Ilett and YY Kim and A Bejarano-Villafuerte and B Pokroy and RM Drummond-Brydson and CL Freeman and JH Harding and N Kapur and FC Meldrum, CHEMICAL SCIENCE, 14, 6705-6715 (2023). (DOI: 10.1039/d3sc00869j) (abstract)
MB-pol(2023): Sub-chemical Accuracy for Water Simulations from the Gas to the Liquid Phase, XY Zhu and M Riera and EF Bull-Vulpe and F Paesani, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 3551-3566 (2023). (DOI: 10.1021/acs.jctc.3c00326) (abstract)
Understanding the Correlation Between Structure and Entangled Photon Pair Properties with Metal-Organic Frameworks, S Raj and RA Fritz and F Herrera and YJ Colón, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 10987-10996 (2023). (DOI: 10.1021/acs.jpcc.3c00355) (abstract)
Atomistic modeling of surface nucleation in anorthite-based glasses, E Maeda and RS Welch and CJ Wilkinson and JC Mauro, JOURNAL OF NON- CRYSTALLINE SOLIDS, 615, 122411 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122411) (abstract)
Physical characteristics of nickel thin-films and nickel thin-film foams as Li-air batteries anode and cathode current collectors, S Rezaee and H Araghi and H Noshad and Z Zabihi, JOURNAL OF MOLECULAR LIQUIDS, 383, 122171 (2023). (DOI: 10.1016/j.molliq.2023.122171) (abstract)
Experimental and simulative insight into graphite-coated Ti substrate with high physicochemical stability, WS Yang and Y Gao and Q Xie and TH Gao and YC Liang and Q Chen and Z Tian and YJ Ruan, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 9240-9248 (2023). (DOI: 10.1016/j.jmrt.2023.05.168) (abstract)
Phonon instability of a multi-principal element alloy, XS Wang and YJ Wang, PHYSICAL REVIEW B, 107, 184116 (2023). (DOI: 10.1103/PhysRevB.107.184116) (abstract)
Enhancing the stability of the ω phase of zirconium alloys via local interlayer twists, HJ Li and L Zhao and HX Zong and XD Ding and T Lookman and J Sun and GJ Ackland, PHYSICAL REVIEW B, 107, 184117 (2023). (DOI: 10.1103/PhysRevB.107.184117) (abstract)
Yielding under compression and the polyamorphic transition in silicon, J Griesser and G Moras and L Pastewka, PHYSICAL REVIEW MATERIALS, 7, 055601 (2023). (DOI: 10.1103/PhysRevMaterials.7.055601) (abstract)
Revealing the Effects of Strain and Alloying on Primary Irradiation Defects Evolution in Tantalum Through Atomistic Simulations, MB Salman and M Park and MJ Banisalman, METALS AND MATERIALS INTERNATIONAL, 29, 3618-3629 (2023). (DOI: 10.1007/s12540-023-01459-x) (abstract)
Investigating structure and dynamics of unentangled poly(dimethyl-co-diphenyl)siloxane via molecular dynamics simulation, WK Xian and JL He and A Maiti and AP Saab and Y Li, SOFT MATTER, 19, 4265-4276 (2023). (DOI: 10.1039/d3sm00509g) (abstract)
Janus Ligand-Tethered Nanoparticles at Liquid-Liquid Interfaces, M Borówko and T Staszewski and J Tomasik, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5150-5161 (2023). (DOI: 10.1021/acs.jpcb.3c01943) (abstract)
Composition Design and Tensile Properties of Additive Manufactured Low Density Hf-Nb-Ta-Ti-Zr High Entropy Alloys Based on Atomic Simulations, ZH Liang and YM Wu and Y Miao and W Pan and YZ Zhang, MATERIALS, 16, 4039 (2023). (DOI: 10.3390/ma16114039) (abstract)
Effect of aluminum nanoparticle size on phase transitions: a molecular dynamics study, ID Arellano-Ramírez and EAH Ladino and E Restrepo- Parra, INDIAN JOURNAL OF PHYSICS, 97, 4247-4252 (2023). (DOI: 10.1007/s12648-023-02759-z) (abstract)
Wettability of Tetrahexcarbon: MD, DFT, and AIMD Approaches, MT Rad and M Foroutan, LANGMUIR, 39, 8279-8296 (2023). (DOI: 10.1021/acs.langmuir.3c00750) (abstract)
Atomic strain and catalytic properties of formate oxidation and dehydrogenation in AgPd nanoalloys, T Jin and LF Guo and Q Tang and JP Wang and BW Pan and Z Li and CY Wang and S Shan and FY Chen, NANOSCALE, 15, 11131-11140 (2023). (DOI: 10.1039/d3nr01221b) (abstract)
Shape optimization of a meniscus-adherent nanotip, SH Tian and XD Chen and QZ Yuan, NANOSCALE, 15, 11099-11106 (2023). (DOI: 10.1039/d3nr00857f) (abstract)
Molecular mechanics and failure mechanisms in B. mori Silk Fibroin-hydroxyapatite composite interfaces: Effect of crystal thickness and surface characteristics, M Patel and DK Dubey and SP Singh, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 143, 105910 (2023). (DOI: 10.1016/j.jmbbm.2023.105910) (abstract)
Molecular dynamics simulations of flavour molecules in Scotch whisky, EE Shuttleworth and RFG Apóstolo and PJ Camp and JM Conner and B Harrison and F Jack and J Clark-Nicolas, JOURNAL OF MOLECULAR LIQUIDS, 383, 122152 (2023). (DOI: 10.1016/j.molliq.2023.122152) (abstract)
Atomistic analyses of fracture in α, β and lamellar α - β Ti single crystals, S Rawat and A Alankar, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 177, 105313 (2023). (DOI: 10.1016/j.jmps.2023.105313) (abstract)
Strain-induced anisotropic ion migration in single-crystal cesium lead halide perovskites, AA Cheenady and K Rajan, JOURNAL OF APPLIED PHYSICS, 133, 205105 (2023). (DOI: 10.1063/5.0150020) (abstract)
A fully quantum-mechanical treatment for kaolinite, S Shepherd and GA Tribello and DM Wilkins, JOURNAL OF CHEMICAL PHYSICS, 158, 204704 (2023). (DOI: 10.1063/5.0152361) (abstract)
Molecular dynamics of interfacial crystallization of dodecane on hydroxylated silica surface impacted by H2O and CO2, C Chen and J Xia and Q Martinez and X Jiang and H Bahai, JOURNAL OF CHEMICAL PHYSICS, 158, 204708 (2023). (DOI: 10.1063/5.0145211) (abstract)
Finite-size excess-entropy scaling for simple liquids, M Sevilla and A Banerjee and R Cortes-Huerto, JOURNAL OF CHEMICAL PHYSICS, 158, 204502 (2023). (DOI: 10.1063/5.0142912) (abstract)
Accurate prediction of heat conductivity of water by a neuroevolution potential, K Xu and YC Hao and T Liang and PH Ying and JB Xu and JY Wu and ZY Fan, JOURNAL OF CHEMICAL PHYSICS, 158, 204114 (2023). (DOI: 10.1063/5.0147039) (abstract)
The kinetics of the ice-water interface from ab initio machine learning simulations, PM de Hijes and S Romano and A Gorfer and C Dellago, JOURNAL OF CHEMICAL PHYSICS, 158, 204706 (2023). (DOI: 10.1063/5.0151011) (abstract)
Universality in conformations and transverse fluctuations of a semi- flexible polymer in a crowded environment, J Bair and S Seth and A Bhattacharya, JOURNAL OF CHEMICAL PHYSICS, 158, 204902 (2023). (DOI: 10.1063/5.0143814) (abstract)
An accurate interatomic potential for the TiAlNb ternary alloy developed by deep neural network learning method, JJ Lu and JK Wang and KW Wan and Y Chen and H Wang and XH Shi, JOURNAL OF CHEMICAL PHYSICS, 158, 204702 (2023). (DOI: 10.1063/5.0147720) (abstract)
An interpretable deep learning approach for designing nanoporous silicon nitride membranes with tunable mechanical properties, AK Shargh and N Abdolrahim, NPJ COMPUTATIONAL MATERIALS, 9, 82 (2023). (DOI: 10.1038/s41524-023-01037-0) (abstract)
Enabling selective zinc-ion intercalation by a eutectic electrolyte for practical anodeless zinc batteries, C Li and R Kingsbury and AS Thind and A Shyamsunder and TT Fister and RF Klie and KA Persson and LF Nazar, NATURE COMMUNICATIONS, 14, 3067 (2023). (DOI: 10.1038/s41467-023-38460-2) (abstract)
Incoherent nonadiabatic to coherent adiabatic transition of electron transfer in colloidal quantum dot molecules, BK Hou and M Thoss and U Banin and E Rabani, NATURE COMMUNICATIONS, 14, 3073 (2023). (DOI: 10.1038/s41467-023-38470-0) (abstract)
DDP-functionalized UiO-67 nanoparticles as lubricating oil additives for friction and wear reduction, JX Liu and HW Luo and Y Qian and FF Li and W Wu and XB Yi and JQ Shi and YL Tian and SM Zhang, TRIBOLOGY INTERNATIONAL, 186, 108627 (2023). (DOI: 10.1016/j.triboint.2023.108627) (abstract)
A better prediction of the contact angle for nanodroplets on chemically patterned surfaces by considering varied contact line width, YS Wen and YS Liu and Z Yuan, SURFACES AND INTERFACES, 39, 102931 (2023). (DOI: 10.1016/j.surfin.2023.102931) (abstract)
Layer structure and intermolecular vibrations of water confined within graphite nanoslits, YW Kuo and CW Wang and PH Tang and TM Wu, CHEMICAL PHYSICS LETTERS, 825, 140612 (2023). (DOI: 10.1016/j.cplett.2023.140612) (abstract)
Tailoring mechanical properties of MXenes by composition ratio control of surface terminations: Reactive molecular dynamics simulation, YI Jhon and JH Lee, COMPUTATIONAL MATERIALS SCIENCE, 227, 112268 (2023). (DOI: 10.1016/j.commatsci.2023.112268) (abstract)
Designing architected materials for mechanical compression via simulation, deep learning, and experimentation, AJ Lew and K Jin and MJ Buehler, NPJ COMPUTATIONAL MATERIALS, 9, 80 (2023). (DOI: 10.1038/s41524-023-01036-1) (abstract)
Origin of Ultralow Thermal Conductivity in Metal Halide Perovskites, S Thakur and A Giri, ACS APPLIED MATERIALS & INTERFACES, 15, 26755-26765 (2023). (DOI: 10.1021/acsami.3c03499) (abstract)
Grain-size effects of TiC on mechanical properties in diamond/TiC combinations: A molecular dynamics exploration, JH Zhou and WJ Chen and XS Shi and CY Lu and HX Li and WJ Zheng and YH Ma and ZL Gao and JG Yang and YM He, DIAMOND AND RELATED MATERIALS, 136, 110051 (2023). (DOI: 10.1016/j.diamond.2023.110051) (abstract)
Unveiling deformation twin nucleation and growth mechanisms in BCC transition metals and alloys, JW Xiao and LY Zhu and R Wang and C Deng and ZX Wu and YT Zhu, MATERIALS TODAY, 65, 90-99 (2023). (DOI: 10.1016/j.mattod.2023.03.028) (abstract)
Microstructure and defect evolution in oxygen ion-irradiated pure nickel-Insights from experimental probes and molecular dynamics simulations, U Saha and A Dutta and C Konkati and S Chakraborty and S Dey and A Chauhan and S Srivastava and N Gayathri and P Mukherjee, MATERIALS CHEMISTRY AND PHYSICS, 305, 127916 (2023). (DOI: 10.1016/j.matchemphys.2023.127916) (abstract)
Reactive Force Field Molecular Dynamics Study of the Effects of Gaseous Species on the Composition and Crystallinity of Silicon-Germanium Thin Films, N Uene and T Mabuchi and M Zaitsu and S Yasuhara and T Tokumasu, CRYSTAL GROWTH & DESIGN, 23, 4990-5000 (2023). (DOI: 10.1021/acs.cgd.3c00240) (abstract)
Atomistic simulation of local chemical order in NbTiZrMoV high entropy alloy based on a newly-developed interatomic potential, XB Duan and JY Guo and LQ Chen and ZP Zhang and XS Huang and LH Liu and B Shan, COMPUTATIONAL MATERIALS SCIENCE, 227, 112269 (2023). (DOI: 10.1016/j.commatsci.2023.112269) (abstract)
Modeling Carbon Nanotube Entanglement Load Transfer: Implications for Lightweight Aerospace Structures, BD Jensen and JW Kim and G Sauti and KE Wise and JM Gardner and JG Smith and RA Wincheski and RJ Cano and EJ Siochi, ACS APPLIED NANO MATERIALS, 6, 9558-9568 (2023). (DOI: 10.1021/acsanm.3c01255) (abstract)
Efficient numerical and ANN models for optimization of filler gradation of particulate-filled composites, XQ Fu and YH Mao and N Wang and G Li and R Sun and JB Lu, POWDER TECHNOLOGY, 426, 118669 (2023). (DOI: 10.1016/j.powtec.2023.118669) (abstract)
A comprehensive diffusion-induced stress coupled multiscale modeling and analysis in hard-carbon electrodes of Li-ion batteries, PP Kumar and A Agrawal and D Nayak and K Biswas and S Ghosh and TK Kundu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 20462-20472 (2023). (DOI: 10.1039/d3cp01967e) (abstract)
Short-range ordering alters the dislocation nucleation and propagation in refractory high-entropy alloys, S Chen and ZH Aitken and S Pattamatta and ZX Wu and ZG Yu and DJ Srolovitz and PK Liaw and YW Zhang, MATERIALS TODAY, 65, 14-25 (2023). (DOI: 10.1016/j.mattod.2023.03.009) (abstract)
Insights into the solubility of H2 in various polyethylene matrices at high pressure: A coarse-grained MC/MD study, JW Zhao and XF Li and XG Wang and Q Zhang and QQ Yang and H Yin and SJ Zhang and CJ Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 19619-19632 (2023). (DOI: 10.1016/j.ijhydene.2023.02.026) (abstract)
Molecular dynamics study of primary damage in the near-surface region in nickel, M Fullarton and G Nandipati and DJ Senor and AM Casella and R Devanathan, JOURNAL OF NUCLEAR MATERIALS, 583, 154514 (2023). (DOI: 10.1016/j.jnucmat.2023.154514) (abstract)
Characterization and Simulation of Nanoscale Catastrophic Failure of Metal/Ceramic Interfaces, XQ Fu and LH Liang and YG Wei, ACS OMEGA, 8, 20313-20322 (2023). (DOI: 10.1021/acsomega.2c07953) (abstract)
Mechanism of structural colors in binary mixtures of nanoparticle-based supraballs, CM Heil and A Patil and B Vanthournout and S Singla and M Bleuel and JJ Song and ZY Hu and NC Gianneschi and MD Shawkey and SK Sinha and A Jayaraman and A Dhinojwala, SCIENCE ADVANCES, 9, eadf2859 (2023). (DOI: 10.1126/sciadv.adf2859) (abstract)
Electrons Surf Phason Waves in Moire Bilayers, I Maity and AA Mostofi and J Lischner, NANO LETTERS, 23, 4870-4875 (2023). (DOI: 10.1021/acs.nanolett.3c00490) (abstract)
Molecular Dynamics Simulation of Solution Strengthening of Si and Cu Atoms in Aluminum Alloy, SN Kong and JY Li and Z Zhang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 260 (2023). (DOI: 10.1002/pssb.202300108) (abstract)
Nanostars planarity modulates the rheology of DNA hydrogels, YAG Fosado, SOFT MATTER, 19, 4820-4828 (2023). (DOI: 10.1039/d2sm00221c) (abstract)
Neural-Network Potential Simulation of Defect Formation Induced by Knock-On Irradiation Damage in GaN, CZ Song and LL Jiang and YN Wu and SY Chen, ADVANCED ELECTRONIC MATERIALS, 9 (2023). (DOI: 10.1002/aelm.202300158) (abstract)
Fabricating strong and tough aramid fibers by small addition of carbon nanotubes, JJ Luo and YY Wen and XZ Jia and XD Lei and ZF Gao and MQ Jian and ZH Xiao and LY Li and JW Zhang and T Li and HL Dong and XQ Wu and EL Gao and K Jiao and J Zhang, NATURE COMMUNICATIONS, 14, 3019 (2023). (DOI: 10.1038/s41467-023-38701-4) (abstract)
Compact A15 Frank-Kasper nano-phases at the origin of dislocation loops in face-centred cubic metals, AM Goryaeva and C Domain and A Chartier and A Dezaphie and TD Swinburne and K Ma and M Loyer-Prost and J Creuze and MC Marinica, NATURE COMMUNICATIONS, 14, 3003 (2023). (DOI: 10.1038/s41467-023-38729-6) (abstract)
The Effect of Oxygen Vacancies on the Diffusion Characteristics of Zn(II) Ions in the Perovskite SrTiO3 Layer: A Computational Study, YN Ahn, MATERIALS, 16, 3957 (2023). (DOI: 10.3390/ma16113957) (abstract)
Effect of composition and temperature on microstructure and thermophysical properties of LiCl-CaCl2 molten salt based on machine learning potentials, Y Xie and M Bu and Y Zhang and GM Lu, JOURNAL OF MOLECULAR LIQUIDS, 383, 122112 (2023). (DOI: 10.1016/j.molliq.2023.122112) (abstract)
Carbon honeycomb structure with high axial thermal transport and strong robustness, WJ Ren and S Lu and CQ Yu and J He and J Chen, RARE METALS, 42, 2679-2687 (2023). (DOI: 10.1007/s12598-023-02314-z) (abstract)
Role of Mutual Diffusion in the Dissolution Behavior of One Primary Bulk Gas Nanobubble in Liquid: A Molecular Dynamics Study, YH Li and LW Zhang and BL Wang, LANGMUIR, 39, 7684-7693 (2023). (DOI: 10.1021/acs.langmuir.3c00484) (abstract)
Molecular dynamics simulation of dislocation network formation and tensile properties of graphene/TiAl-layered composites, TH Gao and H He and YT Liu and ZT Bian and Q Chen and Q Xie and YC Liang and QQ Xiao, SURFACES AND INTERFACES, 39, 102983 (2023). (DOI: 10.1016/j.surfin.2023.102983) (abstract)
Scaling Perspective on Dynamics of Nanoparticles in Polymers: Length- and Time-Scale Dependent Nanoparticle-Polymer Coupling, T Ge, MACROMOLECULES, 56, 3809-3837 (2023). (DOI: 10.1021/acs.macromol.3c00260) (abstract)
Configuration defects-induced energy loss of a self-shrinking nanonetwork under cyclic biaxial stretching-shrinking, ZX Zhang and K Cai and L Wang, COMPUTATIONAL MATERIALS SCIENCE, 227, 112280 (2023). (DOI: 10.1016/j.commatsci.2023.112280) (abstract)
A combined experimental and molecular dynamic studies of curing of shape memory lignin-liquid crystalline elastomeric composites, P Prathumrat and M Nikzad and Z Shireen and E Hajizadeh and I Sbarski, COMPOSITES SCIENCE AND TECHNOLOGY, 240, 110099 (2023). (DOI: 10.1016/j.compscitech.2023.110099) (abstract)
Flexible solar cells based on foldable silicon wafers with blunted edges, WZ Liu and YJ Liu and ZQ Yang and CQ Xu and XD Li and SL Huang and JH Shi and JL Du and AJ Han and YH Yang and GN Xu and J Yu and JJ Ling and J Peng and LP Yu and B Ding and Y Gao and K Jiang and ZF Li and YC Yang and ZJ Li and SH Lan and HX Fu and B Fan and YY Fu and W He and FR Li and X Song and YN Zhou and Q Shi and GY Wang and L Guo and JX Kang and XB Yang and DD Li and ZC Wang and J Li and S Thoroddsen and R Cai and FH Wei and GQ Xing and Y Xie and XC Liu and LP Zhang and FY Meng and ZF Di and ZX Liu, NATURE, 617, 717-+ (2023). (DOI: 10.1038/s41586-023-05921-z) (abstract)
A molecular investigation on the mechanism of co-pyrolysis of ammonia and biodiesel surrogates, ZH Xing and C Chen and X Jiang, ENERGY CONVERSION AND MANAGEMENT, 289, 117164 (2023). (DOI: 10.1016/j.enconman.2023.117164) (abstract)
mdapy: A flexible and efficient analysis software for molecular dynamics simulations, YC Wu and JL Shao, COMPUTER PHYSICS COMMUNICATIONS, 290, 108764 (2023). (DOI: 10.1016/j.cpc.2023.108764) (abstract)
Probing neck growth mechanisms and tensile properties of sintered multi-nanoparticle Al-Cu systems via MD simulation, A Abedini and A Malti and A Kardani and A Montazeri, ADVANCED POWDER TECHNOLOGY, 34, 104084 (2023). (DOI: 10.1016/j.apt.2023.104084) (abstract)
The strong hardening effect of Re segregation on edge dislocation lines in W, MI Pascuet and JR Fernández and N Castin and G Bonny, COMPUTATIONAL MATERIALS SCIENCE, 227, 112267 (2023). (DOI: 10.1016/j.commatsci.2023.112267) (abstract)
Local structural power exponent as an indicator of elastic heterogeneity in glasses, XR Wei and WH Wang and PF Guan, PHYSICAL REVIEW B, 107, 174207 (2023). (DOI: 10.1103/PhysRevB.107.174207) (abstract)
Study of wetting promotion mechanism of Sn/Cu interface assisted by ultrasonic vibration from molecular dynamics simulation and experiments, WS Bian and XG Chen and WB Guo and HT Xue and CX Chen and C Fan and AH Li and YR Hu, MATERIALS TODAY COMMUNICATIONS, 35, 106285 (2023). (DOI: 10.1016/j.mtcomm.2023.106285) (abstract)
Effect of surface wettability on specific heat capacity of nano- confined liquid, AKMM Morshed and P Das and ZAR Bhuiyan, JOURNAL OF MOLECULAR LIQUIDS, 383, 122115 (2023). (DOI: 10.1016/j.molliq.2023.122115) (abstract)
Solid-liquid phase transition inside van der Waals nanobubbles: an atomistic perspective, M Korneva and P Zhilyaev, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 18788-18796 (2023). (DOI: 10.1039/d3cp01285a) (abstract)
Molecular dynamics study on the adsorption of radioactive ions by geopolymers, YM Tu and TF Wang and RJ Wen and J Cao and MX Fang and C Wang and G Sas and L Elfgren, ADVANCES IN CEMENT RESEARCH (2023). (DOI: 10.1680/jadcr.22.00085) (abstract)
Molecular dynamics study on the transport of water molecules and chloride ions in graphene oxide-modified cement composites, Y Chen and WJ Zhang and LL Zhen and GH Li, COMPOSITE INTERFACES, 30, 1343-1361 (2023). (DOI: 10.1080/09276440.2023.2215627) (abstract)
Unraveling the Atomic-scale Mechanism of Phase Transformations and Structural Evolutions during (de)Lithiation in Si Anodes, FJ Fu and XX Wang and LF Zhang and JH Chen and B Xu and CY Ouyang and SZ Xu and FZ Dai and E Weinan, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202303936) (abstract)
Design single-stranded DNA aptamer of cluster of differentiation 47 protein by stochastic tunnelling-basin hopping-discrete molecular dynamics method, HW Yang and SP Ju and YT Hsieh and YC Yang, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023). (DOI: 10.1080/07391102.2023.2217511) (abstract)
Structure formation by electrostatic interactions in strongly coupled medium, M Yadav and P Deshwal and S Maity and A Das, PHYSICAL REVIEW E, 107, 055214 (2023). (DOI: 10.1103/PhysRevE.107.055214) (abstract)
Nuclear spin relaxation in aqueous paramagnetic ion solutions, DA Faux and Ö Istók and AA Rahaman and PJ McDonald and E McKiernan and DF Brougham, PHYSICAL REVIEW E, 107, 054605 (2023). (DOI: 10.1103/PhysRevE.107.054605) (abstract)
Atomistic Simulation of Physical Vapor Deposition of Optical Thin Films, FV Grigoriev and VB Sulimov, NANOMATERIALS, 13, 1717 (2023). (DOI: 10.3390/nano13111717) (abstract)
Lithium crystallization at solid interfaces, MH Yang and YS Liu and YF Mo, NATURE COMMUNICATIONS, 14, 2986 (2023). (DOI: 10.1038/s41467-023-38757-2) (abstract)
Atomistic simulation study of the structure, segregation and stability of grain boundaries in the U-Zr metallic fuel, IC Njifon and E Torres, JOURNAL OF NUCLEAR MATERIALS, 583, 154505 (2023). (DOI: 10.1016/j.jnucmat.2023.154505) (abstract)
MultiSOM: Multi-layer Self Organizing Maps for local structure identification in crystalline structures, F Aquistapace and N Amigo and JF Troncoso and O Deluigi and EM Bringa, COMPUTATIONAL MATERIALS SCIENCE, 227, 112263 (2023). (DOI: 10.1016/j.commatsci.2023.112263) (abstract)
Temperature dependence of mechanical properties and defect formation mechanisms in 3C-SiC: A molecular dynamics study, K Nishimura and K Saitoh, COMPUTATIONAL MATERIALS SCIENCE, 227, 112281 (2023). (DOI: 10.1016/j.commatsci.2023.112281) (abstract)
DNA Nanopore-Tethered Gold Needle Electrodes for Channel Current Recording, S Ikarashi and H Akai and H Koiwa and Y Izawa and J Takahashi and T Mabuchi and K Shoji, ACS NANO, 17, 10598-10607 (2023). (DOI: 10.1021/acsnano.3c01565) (abstract)
Development of a Reactive Force Field for Simulating Photoinitiated Acrylate Polymerization, YH Huang and JJ Karnes and M Shusteff and R Faller, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5094-5101 (2023). (DOI: 10.1021/acs.jpcb.2c09117) (abstract)
Deep insights into interaction behaviour and material removal of β-SiC wafer in nanoscale polishing, TT Do and TH Fang, TRIBOLOGY INTERNATIONAL, 186, 108639 (2023). (DOI: 10.1016/j.triboint.2023.108639) (abstract)
A multiscale framework for atomistic-continuum transition in nano- powder compaction process using a cap plasticity model, AR Khoei and H Mofatteh and AR Sameti, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 255, 108482 (2023). (DOI: 10.1016/j.ijmecsci.2023.108482) (abstract)
Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study, S Arbabi and PE Theodorakis, MACROMOLECULAR THEORY AND SIMULATIONS, 32 (2023). (DOI: 10.1002/mats.202300017) (abstract)
Crystallographic-orientation-dependent unconventional twinning pathway at the crack tip of body-centered cubic tantalum, GB Wei and HX Xie and GH Lu, PHILOSOPHICAL MAGAZINE, 103, 1442-1452 (2023). (DOI: 10.1080/14786435.2023.2215549) (abstract)
Thermal conductivity tensor of β-HMX as a function of pressure and temperature from equilibrium molecular dynamics simulations, A Pereverzev and T Sewell, PROPELLANTS EXPLOSIVES PYROTECHNICS, 48 (2023). (DOI: 10.1002/prep.202200345) (abstract)
Model for Humidity-Mediated Diffusion on Aluminum Surfaces and Its Role in Accelerating Atmospheric Aluminum Corrosion, JA Scher and SE Weitzner and Y Hao and TW Heo and ST Castonguay and S Aubry and SA Carroll and MP Kroonblawd, ACS APPLIED MATERIALS & INTERFACES, 15, 28716-28730 (2023). (DOI: 10.1021/acsami.3c02327) (abstract)
Water Adsorption on Kaolinite Basal and Edge Surfaces, HH Zhang and J Wu and C Zhang and Y Dong, LANGMUIR, 39, 7539-7547 (2023). (DOI: 10.1021/acs.langmuir.2c03282) (abstract)
Code modernization strategies for short-range non-bonded molecular dynamics simulations, J Vance and ZH Xu and N Tretyakov and T Stuehn and M Rampp and S Eibl and C Junghans and A Brinkmann, COMPUTER PHYSICS COMMUNICATIONS, 290, 108760 (2023). (DOI: 10.1016/j.cpc.2023.108760) (abstract)
Multi-scale simulation study on the evolution of stress waves and dislocations in Ti alloy during laser shock peening processing, C Gu and MH Su and ZH Tian and JH Zhao and YJ Wang, OPTICS AND LASER TECHNOLOGY, 165, 109629 (2023). (DOI: 10.1016/j.optlastec.2023.109629) (abstract)
Deciphering the Anomalous Acidic Tendency of Terminal Water at Rutile(110)-Water Interfaces, YB Zhuang and J Cheng, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 10532-10540 (2023). (DOI: 10.1021/acs.jpcc.3c01870) (abstract)
Asphaltene aggregation under the influence of structural features and interaction energies: Combination of quantum mechanical and molecular dynamics approaches, MV Dastjerdi and H Sayahi and A Koochaki and Z Jamshidi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 671, 131660 (2023). (DOI: 10.1016/j.colsurfa.2023.131660) (abstract)
Could an amorphous binder Co phase improve the mechanical properties of WC-Co? A study of molecular dynamics simulation, DM Peng and N Jin and EG Leng and Y Liu and JW Ye and PT Li, RSC ADVANCES, 13, 15737-15746 (2023). (DOI: 10.1039/d3ra01484c) (abstract)
Solid solution softening in single crystalline metal nanowires studied by atomistic simulations, ZY Zhang and C Deng, PHYSICAL REVIEW MATERIALS, 7, 053611 (2023). (DOI: 10.1103/PhysRevMaterials.7.053611) (abstract)
Globular Proteins and Where to Find Them within a Polymer Brush-A Case Study, AA Galata and M Kröger, POLYMERS, 15, 2407 (2023). (DOI: 10.3390/polym15102407) (abstract)
The Interaction between Mg17Al12 Precipitate and {10-12} Twin in Mg-Al Alloy: A Molecular Dynamics Simulation Study, CL Xu and L Yuan and HD Fan, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2023). (DOI: 10.1007/s11665-023-08314-5) (abstract)
Molecular dynamics simulation on phase transition behaviors of R410A liquid film over solid copper surface, XW Lin and XG Zhu and ZF Zhou and H Zhu and NY Ben and XD Wang and WW Xu, JOURNAL OF MOLECULAR LIQUIDS, 383, 122044 (2023). (DOI: 10.1016/j.molliq.2023.122044) (abstract)
Molecular dynamics studies of sluggish grain boundary diffusion in equiatomic FeNiCrCoCu high-entropy alloy, A Seoane and D Farkas and XM Bai, JOURNAL OF MATERIALS SCIENCE, 58, 8845-8861 (2023). (DOI: 10.1007/s10853-023-08568-3) (abstract)
Nano-level insights on the interfacial wettability of graphene oxide- coated carbon fiber/epoxy composite, MH Zhang and B Liu and YH Luan and HLZ Zhou and ZG Huang and LY Gong and XQ Peng and HM Zhou, JOURNAL OF MATERIALS SCIENCE, 58, 8815-8832 (2023). (DOI: 10.1007/s10853-023-08589-y) (abstract)
Machine learning quantum-chemical bond scission in thermosets under extreme deformation, Z Yu and NE Jackson, APPLIED PHYSICS LETTERS, 122, 211906 (2023). (DOI: 10.1063/5.0150085) (abstract)
The Local Electronic Structure of Supercritical CO2 from X-ray Raman Spectroscopy and Atomistic-Scale Modeling, P Muhunthan and OP Mellone and T Kroll and D Sokaras and M Ihme, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 4955-4961 (2023). (DOI: 10.1021/acs.jpclett.3c00668) (abstract)
Importance of surface morphology on secondary electron emission: a case study of Cu covered with carbon, carbon pairs, or graphitic-like layers, L Diaz and A Karkash and S Alsharari and RP Joshi and E Schamiloglu and M Sanati, SCIENTIFIC REPORTS, 13, 8260 (2023). (DOI: 10.1038/s41598-023-34721-8) (abstract)
Data-driven prediction of complex crystal structures of dense lithium, XY Wang and ZY Wang and PY Gao and CQ Zhang and J Lv and H Wang and HF Liu and YC Wang and YM Ma, NATURE COMMUNICATIONS, 14, 2924 (2023). (DOI: 10.1038/s41467-023-38650-y) (abstract)
Robust microscale structural superlubricity between graphite and nanostructured surface, XY Huang and TF Li and J Wang and K Xia and ZP Tan and DL Peng and XJ Xiang and B Liu and M Ma and QS Zheng, NATURE COMMUNICATIONS, 14, 2931 (2023). (DOI: 10.1038/s41467-023-38680-6) (abstract)
Decoding the phonon transport of structural lubrication at silicon/silicon interface, Y Dong and YS Ding and ZY Rui and FM Lian and Y Tao and WB Hui and R Fu, NANOTECHNOLOGY, 34, 215704 (2023). (DOI: 10.1088/1361-6528/acbe48) (abstract)
Micron-Thick Interlocked Carbon Nanotube Films with Excellent Impact Resistance via Micro-Ballistic Impact, KL Xiao and PF Zhang and DM Hu and CG Huang and XQ Wu, SMALL, 19 (2023). (DOI: 10.1002/smll.202302403) (abstract)
High energy vibrational excitations of nitromethane in liquid water, AJ Romero and C Calero and EL Sibert and R Rey, JOURNAL OF CHEMICAL PHYSICS, 158, 194501 (2023). (DOI: 10.1063/5.0147459) (abstract)
Diffusion of knots in nanochannel-confined DNA molecules, RF Mao and KD Dorfman, JOURNAL OF CHEMICAL PHYSICS, 158, 194901 (2023). (DOI: 10.1063/5.0151025) (abstract)
On the equivalence of the hybrid particle-field and Gaussian core models, M Ledum and S Sen and SL Bore and M Cascella, JOURNAL OF CHEMICAL PHYSICS, 158, 194902 (2023). (DOI: 10.1063/5.0145142) (abstract)
Further cautionary tales on thermostatting in molecular dynamics: Energy equipartitioning and non-equilibrium processes in gas-phase simulations, R Halonen and I Neefjes and B Reischl, JOURNAL OF CHEMICAL PHYSICS, 158, 194301 (2023). (DOI: 10.1063/5.0148013) (abstract)
Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields, CMS Alvares and G Maurin and R Semino, JOURNAL OF CHEMICAL PHYSICS, 158, 194107 (2023). (DOI: 10.1063/5.0145924) (abstract)
Grain boundary serration tuning and its effect on hot workability of a wrought superalloy, TW Chen and PT Wang and YC Kang and BC Wu and NT Tsou and U Glatzel and S Gorsse and AC Yeh, JOURNAL OF ALLOYS AND COMPOUNDS, 960, 170620 (2023). (DOI: 10.1016/j.jallcom.2023.170620) (abstract)
Reactive molecular dynamics simulations of lysozyme desorption under Ar cluster impact, S Bertolini and A Delcorte, APPLIED SURFACE SCIENCE, 631, 157487 (2023). (DOI: 10.1016/j.apsusc.2023.157487) (abstract)
Rapid boiling of ultra-thin liquid argon film on patterned wettability surface with nanostructure: A molecular dynamics investigation, ZY Liu and ZY Liu and RK Liu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 192, 108424 (2023). (DOI: 10.1016/j.ijthermalsci.2023.108424) (abstract)
The morphology of dryout nanofluid droplet and underlying mechanisms based on coarse-grained molecular dynamic simulations, X Jin and RJ Wang and LZ Huang and C Shao, JOURNAL OF MOLECULAR LIQUIDS, 383, 122064 (2023). (DOI: 10.1016/j.molliq.2023.122064) (abstract)
Developing a variable charge potential for Hf/Nb/Ta/Ti/Zr/O system via machine learning global optimization, YH Wu and WS Yu and SP Shen, MATERIALS & DESIGN, 230, 111999 (2023). (DOI: 10.1016/j.matdes.2023.111999) (abstract)
Uncovering stress fields and defects distributions in graphene using deep neural networks, MAN Dewapriya and RKND Rajapakse and WPS Dias, INTERNATIONAL JOURNAL OF FRACTURE, 242, 107-127 (2023). (DOI: 10.1007/s10704-023-00704-z) (abstract)
Generalizability of functional forms for interatomic potential models discovered by symbolic regression, A Hernandez and T Mueller, PHYSICAL REVIEW MATERIALS, 7, 053804 (2023). (DOI: 10.1103/PhysRevMaterials.7.053804) (abstract)
Atomistic investigation on radiation-induced segregation in W-Re alloy under cumulative flux irradiation: A hybrid simulation with MD and VC- SGC-MC, ML Zhang and Y Huang and ZX Liu and JY Sun and F Gao and HB Zhou and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 583, 154520 (2023). (DOI: 10.1016/j.jnucmat.2023.154520) (abstract)
Structuring thermal transport in pristine graphene with h-BN nanorings, D Tan and M Willatzen and J Christensen, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 180, 111414 (2023). (DOI: 10.1016/j.jpcs.2023.111414) (abstract)
Uniaxial deformation of nanowires in 16 refractory multi-principal element alloys, SZ Xu and A Al Mamun and S Mu and YQ Su, JOURNAL OF ALLOYS AND COMPOUNDS, 959, 170556 (2023). (DOI: 10.1016/j.jallcom.2023.170556) (abstract)
Mechanism of CO2 enhanced oil recovery in kerogen pores and CO2 sequestration in shale: A molecular dynamics simulation study, HG Sui and FY Zhang and L Zhang and ZQ Wang and SL Yuan and DS Wang and YD Wang, FUEL, 349, 128692 (2023). (DOI: 10.1016/j.fuel.2023.128692) (abstract)
Atomistic simulation for initiation of crystal slip deformation from surface of nanoscale copper single-crystal nanowires, E Kawai and A Kubo and Y Umeno, COMPUTATIONAL MATERIALS SCIENCE, 226, 112246 (2023). (DOI: 10.1016/j.commatsci.2023.112246) (abstract)
Pursuing colloidal diamonds, L Baran and D Tarasewicz and DM Kaminski and W Rzysko, NANOSCALE, 15, 10623-10633 (2023). (DOI: 10.1039/d3nr01771k) (abstract)
Engineering twin boundaries for enhancing strength and ductility of thermoelectric semiconductor PbTe, M Huang and PC Zhai and SI Morozov and WA Goddard and GD Li and QJ Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 959, 170429 (2023). (DOI: 10.1016/j.jallcom.2023.170429) (abstract)
Molecular dynamics simulation of twin nucleation and growth in Ni-based superalloys, VV Borovikov and MI Mendelev and TM Smith and JW Lawson, INTERNATIONAL JOURNAL OF PLASTICITY, 166, 103645 (2023). (DOI: 10.1016/j.ijplas.2023.103645) (abstract)
The size effect on filling and phase change behavior of paraffin within carbon nanotube, SY Wu and XY Ma and DQ Peng, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 212, 124266 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124266) (abstract)
Atomistic simulations of defect accumulation and evolution in heavily irradiated titanium for nuclear-powered spacecraft, H Huang and XT Yuan and LJR Ma and JW Lin and GP Zhang and B Cai, NUCLEAR ENGINEERING AND TECHNOLOGY, 55, 2298-2304 (2023). (DOI: 10.1016/j.net.2023.02.033) (abstract)
Molecular Dynamics Investigation of the Pressure Dependence of Glass Formation in a Charged Polymer Melt, ZY Yang and XL Xu and JF Douglas and WS Xu, MACROMOLECULES, 56, 4049-4064 (2023). (DOI: 10.1021/acs.macromol.3c00317) (abstract)
Metal-Organic Frameworks for Water Harvesting: Machine Learning-Based Prediction and Rapid Screening, ZM Zhang and HJ Tang and M Wang and B Lyu and ZY Jiang and JW Jiang, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 11, 8148-8160 (2023). (DOI: 10.1021/acssuschemeng.3c01233) (abstract)
Molecular dynamics simulation of the nano-cutting mechanism of a high- phosphorus NiP coating, H Li and XQ Peng and CL Guan and H Hu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 8109-8120 (2023). (DOI: 10.1016/j.jmrt.2023.04.257) (abstract)
Effect of indenter radius on mechanical properties of B3-GaN in nanoindentation based on molecular dynamics, YL Li and XJ Yang and JY Deng and NJ Peng, MATERIALS TODAY COMMUNICATIONS, 35, 106134 (2023). (DOI: 10.1016/j.mtcomm.2023.106134) (abstract)
Influence of spin-orbit coupling on the gamma-ray induced attenuation in high-OH silica fibers, CN Singh and XY Liu and BP Uberuaga and SJ Tobin, MATERIALS TODAY COMMUNICATIONS, 35, 106085 (2023). (DOI: 10.1016/j.mtcomm.2023.106085) (abstract)
Dielectric response and polarization mechanism of alkali silicate glasses in gigahertz to terahertz frequency range, K Kanehara and S Urata and S Yasuhara and T Tsurumi and T Hoshina, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 5341-5350 (2023). (DOI: 10.1111/jace.19189) (abstract)
Extreme phonon anharmonicity underpins superionic diffusion and ultralow thermal conductivity in argyrodite Ag8SnSe6, QY Ren and MK Gupta and M Jin and JX Ding and JT Wu and ZW Chen and SQ Lin and O Fabelo and JA Rodríguez- Velamazán and M Kofu and K Nakajima and M Wolf and FF Zhu and JL Wang and ZX Cheng and GH Wang and X Tong and YZ Pei and O Delaire and J Ma, NATURE MATERIALS, 22, 999-+ (2023). (DOI: 10.1038/s41563-023-01560-x) (abstract)
Competition between Hydration Shell and Ordered Water Chain Induces Thickness-Dependent Desalination Performance in Carbon Nanotube Membrane, SY Liu and LY Wang and J Xia and RJ Wang and C Tang and CY Wang, MEMBRANES, 13, 525 (2023). (DOI: 10.3390/membranes13050525) (abstract)
Sustainability-driven atomistic model for exploring the mechanical properties of low carbon limestone calcined clay cement (LC3), B Yin and G Li and Y Zhang and KM Liew, JOURNAL OF CLEANER PRODUCTION, 412, 137394 (2023). (DOI: 10.1016/j.jclepro.2023.137394) (abstract)
Atomic insight into the combustion behavior of aluminum nanoparticles under mixed atmosphere of H2O, CO2 and O2, ZM Fan and WC Zhang and Y Shu and PJ Liu and AM Pang and W Ao, ACTA ASTRONAUTICA, 210, 151-161 (2023). (DOI: 10.1016/j.actaastro.2023.05.024) (abstract)
Simulations on the oxidation of Al-Mg alloy nanoparticles using the ReaxFF reactive force field, L Song and TC Zhang and Y Zhang and BC Chen and M Wu and SQ Zhou and Z Mei, MATERIALS TODAY COMMUNICATIONS, 35, 106180 (2023). (DOI: 10.1016/j.mtcomm.2023.106180) (abstract)
Deformation and failure processes of Na-montmorillonite under uniaxial compressive strain condition via molecular dynamic method, DB Li and GZ Li and ZT Bai and ZF Han and W Lu, MATERIALS TODAY COMMUNICATIONS, 35, 106132 (2023). (DOI: 10.1016/j.mtcomm.2023.106132) (abstract)
Mechanical behavior of monolayer MoS2 films with arrayed dislocation defects, PS Zhao and J Wang and ZQ Wang and M Nie, RESULTS IN PHYSICS, 49, 106514 (2023). (DOI: 10.1016/j.rinp.2023.106514) (abstract)
RETRACTION: Ordered self-assembly of DNA-modified nanoparticles in salt solutions (Retraction of Vol 382, Pg 607, 1996), QY Yu and JW Chen and DJ Shi and MQ Chen, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 671, 131669 (2023). (DOI: 10.1016/j.colsurfa.2023.131669) (abstract)
Tuning the lattice thermal conductivity of Sb2Te3 by Cr doping: a deep potential molecular dynamics study, P Zhang and WK Liao and ZY Zhu and M Qin and ZH Zhang and D Jin and Y Liu and ZY Wang and ZH Lu and R Xiong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 15422-15432 (2023). (DOI: 10.1039/d3cp00999h) (abstract)
Anisotropic rheology and friction of suspended graphene, A Mescola and A Silva and A Khosravi and A Vanossi and E Tosatti and S Valeri and G Paolicelli, PHYSICAL REVIEW MATERIALS, 7, 054007 (2023). (DOI: 10.1103/PhysRevMaterials.7.054007) (abstract)
Asymmetry in core structure and mobility of basal dislocations in a Ti3SiC2 MAX phase: An atomistic study with machine-learned force fields, R Hossain and H Kimizuka and S Ogata, PHYSICAL REVIEW MATERIALS, 7, 053608 (2023). (DOI: 10.1103/PhysRevMaterials.7.053608) (abstract)
Evolution of shear amorphization in superhard cubic silicon carbide, B Jeong and YD Shen and XD Wang and Q An and KM Reddy, SCRIPTA MATERIALIA, 234, 115561 (2023). (DOI: 10.1016/j.scriptamat.2023.115561) (abstract)
Investigating the thermal behavior of aluminum-oxygen mixture in the presence of Cu walls by molecular dynamics simulation, HH Cheng and MM Razzaghi and E Akhondi, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 153, 146-151 (2023). (DOI: 10.1016/j.enganabound.2023.05.021) (abstract)
Degradation of fiber/matrix interface under various environmental and loading conditions: Insights from molecular simulations, RD Wu and XQ Wang and DY Zhao and JA Hou and C Wu and D Lau and LH Tam, CONSTRUCTION AND BUILDING MATERIALS, 390, 131101 (2023). (DOI: 10.1016/j.conbuildmat.2023.131101) (abstract)
Electric field-facilitated dehumidification of natural gas through nanochannels, YX Xu and YS Yan and SL Liu and JB Xu and C Yang, CHEMICAL ENGINEERING SCIENCE, 277, 118867 (2023). (DOI: 10.1016/j.ces.2023.118867) (abstract)
Adsorption behavior of long-chain perfluoroalkyl substances on hydrophobic surface: A combined molecular characterization and simulation study, TM Mohona and ZJ Ye and N Dai and PC Nalam, WATER RESEARCH, 239, 120074 (2023). (DOI: 10.1016/j.watres.2023.120074) (abstract)
The nature of dynamic local order in CH3NH3PbI3 and CH3NH3PbBr3, NJ Weadock and TC Hemamala and JA Vigil and A Gold-Parker and IC Smith and B Ahammed and MJ Krogstad and F Ye and D Voneshen and PM Gehring and AM Rappe and HG Steinrück and E Ertekin and HI Karunadasa and D Reznik and MF Toney, JOULE, 7 (2023). (DOI: 10.1016/j.joule.2023.03.017) (abstract)
Horizontally Asymmetric Nanochannels of Graphene Oxide Membranes for Efficient Osmotic Energy Harvesting, KR Bang and C Kwon and H Lee and S Kim and ES Cho, ACS NANO, 17, 10000-10009 (2023). (DOI: 10.1021/acsnano.2c11975) (abstract)
First-Principles-Based Machine Learning Models for Phase Behavior and Transport Properties of CO2, R Mathur and MC Muniz and SW Yue and R Car and AZ Panagiotopoulos, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4562-4569 (2023). (DOI: 10.1021/acs.jpcb.3c00610) (abstract)
An experimental and computational design low-modulus (HfNbTa)1-xTix multiprinciple elemental alloys with super formability for biomedical applications, ZP Sun and K Xiong and CC Jin and SM Zhang and L Guo and HJ Wu and JJ He and L Wu and KC Wang and YW Wang and Y Mao, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 876, 145137 (2023). (DOI: 10.1016/j.msea.2023.145137) (abstract)
Time-Dependent Material Properties of Aging Biomolecular Condensates from Different Viscoelasticity Measurements in Molecular Dynamics Simulations, AR Tejedor and R Collepardo-Guevara and J Ramírez and JR Espínosa, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4441-4459 (2023). (DOI: 10.1021/acs.jpcb.3c01292) (abstract)
Miscibility and exchange chemical potential of ring polymers in symmetric ring-ring blends, T Ohkuma and K Hagita and T Murashima and T Deguchi, SOFT MATTER, 19, 3818-3827 (2023). (DOI: 10.1039/d3sm00108c) (abstract)
Nano-Biotechnology and Challenges of Drug Delivery System in Cancer Treatment Pathway: Review Article, E Asadipour and M Asgari and P Mousavi and T Piri-Gharaghie and G Ghajari and A Mirzaie, CHEMISTRY & BIODIVERSITY, 20 (2023). (DOI: 10.1002/cbdv.202201072) (abstract)
Scratching a soft layer above a hard substrate, IA Alhafez and M Kopnarski and HM Urbassek, PHILOSOPHICAL MAGAZINE, 103, 1411-1422 (2023). (DOI: 10.1080/14786435.2023.2212983) (abstract)
Insights into the carbonization mechanism of PAN-derived carbon precursor fibers and establishment of a kinetics-driven accelerated reaction template for atomistic simulation, PC Shi and YD Zhu and HB Xu and C Yan and D Liu and LY Yue and G Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 13946-13965 (2023). (DOI: 10.1039/d2cp05196f) (abstract)
Quadruple H-Bonding and Polyrotaxanes Dual Cross-linking Supramolecular Elastomer for High Toughness and Self-healing Conductors, Q Jin and RC Du and H Tang and Y Zhao and WS Peng and YY Li and J Zhang and TS Zhu and XX Huang and DS Kong and YC He and TW Bao and DS Kong and XL Wang and R Wang and QH Zhang and XD Jia, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 62 (2023). (DOI: 10.1002/anie.202305282) (abstract)
Ring structural transitions in strongly coupled dusty plasmas, V Dharodi and E Kostadinova, PHYSICAL REVIEW E, 107, 055208 (2023). (DOI: 10.1103/PhysRevE.107.055208) (abstract)
Effect of texture on 4H-SiC substrate surface on film growth: A molecular dynamics study, LH Xue and G Feng and G Wu and B Gao and R Li and S Liu, VACUUM, 214, 112180 (2023). (DOI: 10.1016/j.vacuum.2023.112180) (abstract)
Fatigue tolerance of nanostructured Cu/interlayer bilayers: Tuned by heterogeneous interface, Y Xia and ZC Xie and JD Zuo and K Wu and XH Yao and G Liu and J Sun, SCRIPTA MATERIALIA, 234, 115563 (2023). (DOI: 10.1016/j.scriptamat.2023.115563) (abstract)
Short- and medium-range structure synergistically control fracture toughness of densified aluminoborate glasses, EJ Pedersen and T To and SS Sorensen and R Christensen and JFS Christensen and LR Jensen and M Bockowski and OV Magdysyuk and M Diaz-Lopez and YZ Yue and MM Smedskjaer, PHYSICAL REVIEW MATERIALS, 7, 053607 (2023). (DOI: 10.1103/PhysRevMaterials.7.053607) (abstract)
Temperature-dependent anomalous viscosity of aqueous solutions of imidazolium-based ionic liquids, D Kaushik and P Hitaishi and A Kumar and D Sen and SM Kamil and SK Ghosh, SOFT MATTER, 19, 5674-5683 (2023). (DOI: 10.1039/d3sm00333g) (abstract)
Single-shot forward and inverse hierarchical architected materials design for nonlinear mechanical properties using an Attention-Diffusion model, AJ Lew and MJ Buehler, MATERIALS TODAY, 64, 10-20 (2023). (DOI: 10.1016/j.mattod.2023.03.007) (abstract)
Cylindrical droplet of aqueous ionic liquids on smooth and pillared graphite surface: A molecular dynamics study, D Chakraborty and S Bhattacharjee and S Khan, CHEMICAL ENGINEERING SCIENCE, 277, 118812 (2023). (DOI: 10.1016/j.ces.2023.118812) (abstract)
Shear viscosity coefficient of dilute gases via the ANC2s interaction potential, JA Moreno-Razo and J Munguía-Valadez and EJ Sambriski and J López-Lemus and B Ibarra-Tandi, JOURNAL OF MOLECULAR LIQUIDS, 383, 122012 (2023). (DOI: 10.1016/j.molliq.2023.122012) (abstract)
Can homogeneous nucleation resolve the inner core nucleation paradox?, AJ Wilson and D Alfè and AM Walker and CJ Davies, EARTH AND PLANETARY SCIENCE LETTERS, 614, 118176 (2023). (DOI: 10.1016/j.epsl.2023.118176) (abstract)
Thermal Conductivity Enhancement of Graphene/Epoxy Nanocomposites by Reducing Interfacial Thermal Resistance, BC Wang and W Shao and Q Cao and Z Cui, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 10282-10290 (2023). (DOI: 10.1021/acs.jpcc.3c00764) (abstract)
Effect of Intragranular Solute Atom Segregation on the Mechanical Properties of the Ni-Co Alloy, XF Lu and X Yang and W Zhang and X Guo and JQ Ren and HT Xue and FL Tang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9717-9724 (2023). (DOI: 10.1021/acs.jpcc.3c01720) (abstract)
Machine Learning Predictions of Simulated Self-Diffusion Coefficients for Bulk and Confined Pure Liquids, CJ Leverant and JA Greathouse and JA Harvey and TM Alam, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 3054-3062 (2023). (DOI: 10.1021/acs.jctc.2c01040) (abstract)
Prediction of Adsorption and Diffusion of Shale Gas in Composite Pores Consisting of Kaolinite and Kerogen using Molecular Simulation, N Dawass and M Vasileiadis and LD Peristeras and KD Papavasileiou and IG Economou, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9452-9462 (2023). (DOI: 10.1021/acs.jpcc.3c00499) (abstract)
Subclass Effects on Self-Association and Viscosity of Monoclonal Antibodies at High Concentrations, AA Chowdhury and N Manohar and MA Witek and MA Woldeyes and R Majumdar and KK Qian and WD Kimball and SF Xu and A Lanzaro and TM Truskett and KP Johnston, MOLECULAR PHARMACEUTICS, 20, 2991-3008 (2023). (DOI: 10.1021/acs.molpharmaceut.3c00023) (abstract)
Molecular Dynamics Simulation of the Influence of External Electric Fields on the Glass Transition Temperature of the Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide, FC Esteva and Y Zhang and Y Colón and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4623-4632 (2023). (DOI: 10.1021/acs.jpcb.3c00936) (abstract)
Elastemp-A workflow to compute the quasi-harmonic temperature dependent elastic constants of materials, K Balasubramanian and S Manna and SKRS Sankaranarayanan, COMPUTATIONAL MATERIALS SCIENCE, 226, 112223 (2023). (DOI: 10.1016/j.commatsci.2023.112223) (abstract)
Using Raman Spectroscopy and Molecular Dynamics to Study Conformation Changes of Sodium Lauryl Ether Sulfate Molecules, RL Hendrikse and AE Bayly and PK Jimack and XJ Lai, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4676-4686 (2023). (DOI: 10.1021/acs.jpcb.3c02022) (abstract)
Thermal transport in kinked nanowires through simulation, AN Robillard and GW Gibson and R Meyer, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 14, 586-602 (2023). (DOI: 10.3762/bjnano.14.49) (abstract)
Thermal Expansion and Thermal Conductivity of Ni/Graphene Composite: Molecular Dynamics Simulation, RT Murzaev and KA Krylova and JA Baimova, MATERIALS, 16, 3747 (2023). (DOI: 10.3390/ma16103747) (abstract)
Anomalous elasticity and emergent dipole screening in three-dimensional amorphous solids, H Charan and M Moshe and I Procaccia, PHYSICAL REVIEW E, 107, 055005 (2023). (DOI: 10.1103/PhysRevE.107.055005) (abstract)
Crystal structure prediction of quasi-two-dimensional lead halide perovskites, J Ovcar and L Grisanti and B Mladineo and AB Djurisic and J Popovic and I Loncaric, PHYSICAL REVIEW B, 107, 174109 (2023). (DOI: 10.1103/PhysRevB.107.174109) (abstract)
Conductive heat transfer through nanoconfined argon gas: From continuum to free-molecular regime, R Rabani and S Merabia and A Pishevar, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 192, 108391 (2023). (DOI: 10.1016/j.ijthermalsci.2023.108391) (abstract)
On/off switchable interfacial thermal resistance in graphene/fullerene/graphene heterostructures, YX Xue and HS Park and JW Jiang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 212, 124222 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124222) (abstract)
The deep-learning-based evolutionary framework trained by high- throughput molecular dynamics simulations for composite microstructure design, SH Chen and N Xu, COMPOSITE STRUCTURES, 318, 117118 (2023). (DOI: 10.1016/j.compstruct.2023.117118) (abstract)
Effects of neutron irradiation on densities and elastic properties of aggregate-forming minerals in concrete, WP Zhang and H Liu and Y Zhou and KX Liao and Y Huang, NUCLEAR ENGINEERING AND TECHNOLOGY, 55, 2147-2157 (2023). (DOI: 10.1016/j.net.2023.03.021) (abstract)
Predicting evaporation/condensation mass fluxes using a chemical kinetics framework: Pseudo-chemical potential as the activation energy, ZY Song and YS Zhou and LQ Ai and M Chen and M Ma, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 212, 124244 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124244) (abstract)
Colloidal gelation with non-sticky particles, YJ Jiang and R Seto, NATURE COMMUNICATIONS, 14, 2773 (2023). (DOI: 10.1038/s41467-023-38461-1) (abstract)
Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole, MA Codescu and T Kunze and M Weiss and M Brehm and O Kornilov and D Sebastiani and ETJ Nibbering, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 4775-4785 (2023). (DOI: 10.1021/acs.jpclett.3c00595) (abstract)
Characterizing Structure-Dependent TiS2/Water Interfaces Using Deep-Neural-Network-Assisted Molecular Dynamics, LS Li and MFC Andrade and R Car and A Selloni and EA Carter, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9750-9758 (2023). (DOI: 10.1021/acs.jpcc.2c08581) (abstract)
Power Dependence of the Magnetic Field Effect on Triplet Fusion: A Quantitative Model, R Forecast and EM Gholizadeh and SKK Prasad and S Blacket and PC Tapping and DR McCamey and MJY Tayebjee and DM Huang and JH Cole and TW Schmidt, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 4742-4747 (2023). (DOI: 10.1021/acs.jpclett.3c00919) (abstract)
Molecular Dynamics Simulation of Acetylene Pyrolysis into Fullerenes, ZY Liu and LH Gan, ACTA CHIMICA SINICA, 81, 502-510 (2023). (DOI: 10.6023/A23020026) (abstract)
Fast generation of reliable primary radiation damage of BCC tungsten by sampling molecular dynamics databases, CG Zhang and QR Zheng and YG Li and LM Wei and F Cheng and Z Zeng, NUCLEAR MATERIALS AND ENERGY, 35, 101443 (2023). (DOI: 10.1016/j.nme.2023.101443) (abstract)
Effects of different concentrations of methanol on the decomposition of methane hydrate: insights from molecular dynamics simulations, ZL Liu and D Shi and YX Hei and XL Sun and JQ Chen and QC Lv and X Li and XA Hou and YF Xiao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 7283-7290 (2023). (DOI: 10.1016/j.jmrt.2023.05.045) (abstract)
Development of thermodynamically consistent machine-learning equations of state: Application to the Mie fluid, G Chaparro and EA Müller, JOURNAL OF CHEMICAL PHYSICS, 158, 184505 (2023). (DOI: 10.1063/5.0146634) (abstract)
A Deep Potential model for liquid-vapor equilibrium and cavitation rates of water, I Sanchez-Burgos and MC Muniz and JR Espinosa and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 158, 184504 (2023). (DOI: 10.1063/5.0144500) (abstract)
Lightweight and effective tensor sensitivity for atomistic neural networks, M Chigaev and JS Smith and S Anaya and B Nebgen and M Bettencourt and K Barros and N Lubbers, JOURNAL OF CHEMICAL PHYSICS, 158, 184108 (2023). (DOI: 10.1063/5.0142127) (abstract)
Thermal dissipation induced by fast-moving edge dislocations, QL Xiong and T Shimada and T Kitamura, JOURNAL OF APPLIED PHYSICS, 133, 185902 (2023). (DOI: 10.1063/5.0144016) (abstract)
Dynamic surface stress field of the pure liquid-vapor interface subjected to the cyclic loads, ZY Yu and ST Lv and X Zhang and HT Liang and W Xie and Y Yang, JOURNAL OF CHEMICAL PHYSICS, 158, 184701 (2023). (DOI: 10.1063/5.0147044) (abstract)
Anomalous Diffusion of Polyelectrolyte Segments on Supported Charged Lipid Bilayers, S Yu and JQ Zhao and RZ Chu and X Li and GG Wu and XL Meng, ENTROPY, 25, 796 (2023). (DOI: 10.3390/e25050796) (abstract)
Intercalated water-induced hysteretic friction behavior of graphene, h-BN, and MoS2, CC Xu and ZJ Ye and P Egberts, APPLIED SURFACE SCIENCE, 630, 157442 (2023). (DOI: 10.1016/j.apsusc.2023.157442) (abstract)
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Complex phase transitions and phase engineering in the aqueous solution of an isopolyoxometalate cluster, ZD Wang and S Liang and YQ Yang and ZN Liu and XZ Duan and XP Li and TB Liu and HY Zang, NATURE COMMUNICATIONS, 14, 2767 (2023). (DOI: 10.1038/s41467-023-38455-z) (abstract)
Disclose effect and mechanism of external electric field on RP-1 fuel pyrolysis, WJ Zhou and JY Tan and CW Wu and XD Zhao and WX Zhou and L Yang and ZJ Jia, FUEL, 349, 128567 (2023). (DOI: 10.1016/j.fuel.2023.128567) (abstract)
Transition in helium bubble strengthening of copper from quasi-static to dynamic deformation, CR Lear and MR Chancey and R Flanagan and JG Gigax and MT Hoang and DR Jones and H Kim and DT Martinez and BM Morrow and N Mathew and Y Wang and N Li and JR Payton and MB Prime and SJ Fensin, ACTA MATERIALIA, 254, 118987 (2023). (DOI: 10.1016/j.actamat.2023.118987) (abstract)
Understanding the role of surface mechanical properties in SiC surface machining, YH Huang and YQ Zhou and JM Li and FL Zhu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 163, 107594 (2023). (DOI: 10.1016/j.mssp.2023.107594) (abstract)
Atomistic simulation of tribology behaviors of Ti-based FeCoNiTi high entropy alloy coating during nanoscratching, JQ Ren and W Li and Q Wang and R Yang and Q Gao and JC Li and HT Xue and XF Lu and FL Tang, VACUUM, 213, 112124 (2023). (DOI: 10.1016/j.vacuum.2023.112124) (abstract)
Structural Signatures of Ultrastability in a Deposited Glassformer, F Leoni and F Martelli and CP Royall and J Russo, PHYSICAL REVIEW LETTERS, 130, 198201 (2023). (DOI: 10.1103/PhysRevLett.130.198201) (abstract)
Synergism Effect between Nanofibrillation and Interface Tuning on the Stiffness-Toughness Balance of Rubber-Toughened Polymer Nanocomposites: A Multiscale Analysis, M Zeidi and CB Park and CI Kim, ACS APPLIED MATERIALS & INTERFACES, 15, 24948-24967 (2023). (DOI: 10.1021/acsami.3c04017) (abstract)
Influence of Pore Surface Structure and Contents on Shock-Induced Collapse and Energy Localization, BW Hamilton and TC Germann, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9887-9895 (2023). (DOI: 10.1021/acs.jpcc.3c01556) (abstract)
Unveiling the mechanisms of motion of synchro-Shockley dislocations in Laves phases, ZC Xie and D Chauraud and A Atila and E Bitzek and S Korte-Kerzel and J Guenole, PHYSICAL REVIEW MATERIALS, 7, 053605 (2023). (DOI: 10.1103/PhysRevMaterials.7.053605) (abstract)
Molecular dynamics study of the effect of rolling process on subsurface strengthening of nickel-based superalloy GH4169 plastic deformation, F Yu and JC Li, MATERIALS TODAY COMMUNICATIONS, 35, 106187 (2023). (DOI: 10.1016/j.mtcomm.2023.106187) (abstract)
Physics-separating artificial neural networks for predicting sputtering and thin film deposition of AlN in Ar/N2 discharges on experimental timescales, T Gergs and T Mussenbrock and J Trieschmann, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 194001 (2023). (DOI: 10.1088/1361-6463/acc07e) (abstract)
Theoretical study of the void collapse and shear band formation mechanism for β-HMX, Y Long and J Chen, PROPELLANTS EXPLOSIVES PYROTECHNICS, 48 (2023). (DOI: 10.1002/prep.202200326) (abstract)
Modeling the high-pressure solid and liquid phases of tin from deep potentials with ab initio accuracy, T Chen and FB Yuan and JC Liu and HY Geng and LF Zhang and H Wang and MH Chen, PHYSICAL REVIEW MATERIALS, 7, 053603 (2023). (DOI: 10.1103/PhysRevMaterials.7.053603) (abstract)
Effects of lattice distortion and chemical short-range ordering on the incipient behavior of Ti-based multi-principal element alloys: MD simulations and DFT calculations, XK Zhang and J Yan and YH Chen and R Kevorkyants and TQ Wen and X Sun and ALC Hu and J Huang, INTERNATIONAL JOURNAL OF PLASTICITY, 166, 103643 (2023). (DOI: 10.1016/j.ijplas.2023.103643) (abstract)
Extra-ductile and strong tin bronze alloy via high-density intragranular ultra-nano precipitation with minimal lattice misfit, KX Chen and JX Shen and ZX Li and XK Chen and KS Ming and YZ Zhu and XH Chen and TX Weng and ZD Wang, SCRIPTA MATERIALIA, 234, 115535 (2023). (DOI: 10.1016/j.scriptamat.2023.115535) (abstract)
Molecular insight into toughening induced by core-shell structure formation in starch-blended bioplastic composites, A Yamaguchi and S Arai and N Arai, CARBOHYDRATE POLYMERS, 315, 120974 (2023). (DOI: 10.1016/j.carbpol.2023.120974) (abstract)
Modeling and prediction of structural/thermophysical properties of sintered NiO/YSZ anode for SOFC by molecular dynamics method, X Zhao and LS Xiao and BW Pan and JL Yuan, JOURNAL OF ALLOYS AND COMPOUNDS, 958, 170502 (2023). (DOI: 10.1016/j.jallcom.2023.170502) (abstract)
Plastic behavior of a nanoporous high-entropy alloy under compression, O Deluigi and N Amingo and FJ Valencia and F Aquistapace and DR Tramontina and RI Gonzalez and EM Bringa, COMPUTATIONAL MATERIALS SCIENCE, 226, 112241 (2023). (DOI: 10.1016/j.commatsci.2023.112241) (abstract)
Thermomechanical Properties of Nontoxic Plasticizers for Polyvinyl Chloride Predicted from Molecular Dynamics Simulations, SS Jagarlapudi and HS Cross and T Das and WA Goddard, ACS APPLIED MATERIALS & INTERFACES, 15, 24858-24867 (2023). (DOI: 10.1021/acsami.3c02354) (abstract)
Intergranular Hotspots: A Molecular Dynamics Study on the Influence of Compressive and Shear Work, BW Hamilton and MP Kroonblawd and J Macatangay and HK Springer and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9858-9870 (2023). (DOI: 10.1021/acs.jpcc.3c01197) (abstract)
Irradiation performance of concentrated solid-solution alloys: Insight into defect behaviors, Y Zhao and YJ Li and F Yang and Z Xie and XY Wu and YX Wang, JOURNAL OF NUCLEAR MATERIALS, 583, 154510 (2023). (DOI: 10.1016/j.jnucmat.2023.154510) (abstract)
Twin thickness-dependent tensile deformation mechanism on strengthening-softening of Si nanowires, MM Yimer and DA Wubeshet and XG Qin, HELIYON, 9, e16039 (2023). (DOI: 10.1016/j.heliyon.2023.e16039) (abstract)
Consequences of solute partitioning on hardness in stabilized nanocrystalline alloys, I Bikmukhametov and A Gupta and TR Koenig and GJ Tucker and GB Thompson, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 875, 145113 (2023). (DOI: 10.1016/j.msea.2023.145113) (abstract)
The Colloidal Stability of Apolar Nanoparticles in Solvent Mixtures, MR Hasan and BJ Niebuur and M Siebrecht and B Kuttich and R Schweins and A Widmer-Cooper and T Kraus, ACS NANO, 17, 9302-9312 (2023). (DOI: 10.1021/acsnano.3c00812) (abstract)
Semiconductor Thermal and Electrical Properties Decoupled by Localized Phonon Resonances, BT Spann and JC Weber and MD Brubaker and TE Harvey and LA Yang and H Honarvar and CN Tsai and AC Treglia and M Lee and MI Hussein and KA Bertness, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202209779) (abstract)
Computation of Finite Temperature Mechanical Properties of Zeolitic Imidazolate Framework Glasses by Molecular Dynamics, N Castel and FX Coudert, CHEMISTRY OF MATERIALS, 35, 4038-4047 (2023). (DOI: 10.1021/acs.chemmater.3c00392) (abstract)
In Situ Lignin Modification Enabling Enhanced Interfibrillar Interactions in Lignocellulosic Nanomaterials toward Structural Applications, S Jiang and XY Liu and ZH Wang and L Zhou and ZQ Meng and XY Wang and GN Chen and SF Wang and Y Jiang, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 11, 7705-7718 (2023). (DOI: 10.1021/acssuschemeng.2c07748) (abstract)
Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials, AKA Kandy and K Rossi and A Raulin-Foissac and G Laurens and J Lam, PHYSICAL REVIEW B, 107, 174106 (2023). (DOI: 10.1103/PhysRevB.107.174106) (abstract)
Nanoscale friction and wear behavior of a CVD-grown aged WS2 monolayer: the role of wrinkles and surface chemistry, H Rai and D Thakur and A Gadal and ZJ Ye and V Balakrishnan and NN Gosvami, NANOSCALE, 15, 10079-10088 (2023). (DOI: 10.1039/d3nr01261a) (abstract)
Monoclinic-to-tetragonal transition in HfO2 induced by swift heavy ions: Effects of thermal spike and oxygen defects, ZH Zhao and LQ Yang and Y Feng and DM Min and PF Zhai and J Liu and ST Li, ACTA MATERIALIA, 254, 118992 (2023). (DOI: 10.1016/j.actamat.2023.118992) (abstract)
Critical contact angle for triggering dynamic Leidenfrost phenomenon at different surface wettability: A molecular dynamics study, XN Huang and LP Zhou and XZ Du, JOURNAL OF MOLECULAR LIQUIDS, 382, 121982 (2023). (DOI: 10.1016/j.molliq.2023.121982) (abstract)
Optimization of the wetting-drying characteristics of hydrophobic metal organic frameworks via crystallite size: The role of hydrogen bonding between intruded and bulk liquid, LJW Johnson and G Paulo and L Bartolomé and E Amayuelas and A Gubbiotti and D Mirani and A Le Donne and GA López and G Grancini and P Zajdel and S Meloni and A Giacomello and Y Grosu, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 645, 775-783 (2023). (DOI: 10.1016/j.jcis.2023.04.059) (abstract)
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Effect of interface structure and layer thickness on the mechanical properties and deformation behavior of Cu/Ag nanolaminates, YX Liang and AB Luo and LW Yang and JF Zhao and LB Wang and Q Wan, PHYSICA B-CONDENSED MATTER, 661, 414933 (2023). (DOI: 10.1016/j.physb.2023.414933) (abstract)
Water Diffusion in Carbon Nanotubes for Rigid and Flexible Models, BHS Mendonça and EE de Moraes and RJC Batista and AB de Oliveira and MC Barbosa and H Chacham, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9769-9778 (2023). (DOI: 10.1021/acs.jpcc.3c00490) (abstract)
Intrinsic Interface Adsorption Drives Selectivity in Atomically Smooth Nanofluidic Channels, P Helms and AR Poggioli and DT Limmer, NANO LETTERS, 23, 4226-4233 (2023). (DOI: 10.1021/acs.nanolett.3c00207) (abstract)
Are Coarse-Grained Structures as Good as Atomistic Ones for Calculating the Electronic Properties of Organic Semiconductors?, OM Roscioni and M Ricci and C Zannoni and G D'Avino, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9225-9235 (2023). (DOI: 10.1021/acs.jpcc.2c08862) (abstract)
Screening of Ionic Liquid-Based Electrolytes for Al Dual-Ion Batteries: Thermodynamic Cycle and Combined MD-DFT Approaches, SS Manna and B Pathak, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8913-8924 (2023). (DOI: 10.1021/acs.jpcc.3c00587) (abstract)
Multiscale Mechanics of Thermal Gradient Coupled Graphene Fracture: A Molecular Dynamics Study, HF Zhai and JJ Yeo, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 15 (2023). (DOI: 10.1142/S1758825123500448) (abstract)
Coacervation-Induced Remodeling of Nanovesicles, S Mondal and Q Cui, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 4532-4540 (2023). (DOI: 10.1021/acs.jpclett.3c00705) (abstract)
Compressive strain engineering of strong and sensitive pseudomagnetic fields in buckled graphene nanobubbles, XY Yuan and SZ Zhu, PHYSICAL REVIEW B, 107, 195417 (2023). (DOI: 10.1103/PhysRevB.107.195417) (abstract)
Reunderstanding aqueous Zn electrochemistry from interfacial specific adsorption of solvation structures, H Yang and D Chen and RZ Zhao and GY Li and H Xu and L Li and X Liu and GS Li and DL Chao and W Han, ENERGY & ENVIRONMENTAL SCIENCE, 16, 2910-2923 (2023). (DOI: 10.1039/d3ee00658a) (abstract)
Molecular Dynamics Simulations on Epoxy/Silica Interfaces Using Stable Atomic Models of Silica Surfaces, K Hagita and T Miyata and H Jinnai, LANGMUIR, 39, 7063-7078 (2023). (DOI: 10.1021/acs.langmuir.3c00306) (abstract)
Detection of Water Vapor by Chemiluminescence, T Shimada and H Nishimoto and H Hayakawa and H Ichikawa and Y Nakacho, CHEMOSENSORS, 11, 284 (2023). (DOI: 10.3390/chemosensors11050284) (abstract)
Strengthening and failure of iron-graphene composites: A molecular dynamics study, D Rapp and S Hocker and H Lipp and S Schmauder, COMPUTATIONAL MATERIALS SCIENCE, 226, 112247 (2023). (DOI: 10.1016/j.commatsci.2023.112247) (abstract)
Molecular Dynamics Study of Aluminum Bronze Nanograin Surfacing, AY Nikonov and DV Lychagin and AA Bibko and OS Novitskaya, RUSSIAN PHYSICS JOURNAL, 66, 43-49 (2023). (DOI: 10.1007/s11182-023-02903-6) (abstract)
Mechanism study on structural and mechanical properties of triblock copolymer hydrogels by coarse-grained molecular dynamics simulations, F Liu and D Wu and W Hong, JOURNAL OF MOLECULAR LIQUIDS, 382, 121910 (2023). (DOI: 10.1016/j.molliq.2023.121910) (abstract)
Tuning the potential drop at graphene/protic ionic liquid interface by molecular structure engineering, F Raffone and A Lamberti and G Cicero, ELECTROCHIMICA ACTA, 458, 142344 (2023). (DOI: 10.1016/j.electacta.2023.142344) (abstract)
Lattice Thermal Conductivity of Monolayer InSe Calculated by Machine Learning Potential, JS Han and QY Zeng and K Chen and XX Yu and JY Dai, NANOMATERIALS, 13, 1576 (2023). (DOI: 10.3390/nano13091576) (abstract)
Transferability of interatomic potentials for silicene, M Mazdziarz, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 14, 574-585 (2023). (DOI: 10.3762/bjnano.14.48) (abstract)
Study of the effect of phase state on the interfacial thermal conductance between PCMs and ceramic skeletons, T Zhang and FY Sun and LB Zheng and DZ Wang and YH Feng, COMPOSITE INTERFACES, 30, 1269-1287 (2023). (DOI: 10.1080/09276440.2023.2210878) (abstract)
Structure and Thermodynamics of Linear, Ring, and Catenane Polymers in Solutions and at Liquid-Liquid Interfaces, SA Shandiz and GM Leuty and H Guo and AH Mokarizadeh and JM Maia and M Tsige, LANGMUIR, 39, 7154-7166 (2023). (DOI: 10.1021/acs.langmuir.3c00589) (abstract)
Hierarchical triphase diffusion photoelectrodes for photoelectrochemical gas/liquid flow conversion, XY Meng and CT Zhu and X Wang and ZH Liu and MM Zhu and KB Yin and R Long and LN Gu and XX Shao and LT Sun and YM Sun and YQ Dai and YJ Xiong, NATURE COMMUNICATIONS, 14, 2643 (2023). (DOI: 10.1038/s41467-023-38138-9) (abstract)
Carbon vacancy-assisted stabilization of individual Cu5 clusters on graphene. Insights from ab initio molecular dynamics, LL Carroll and LV Moskaleva and MP de Lara-Castells, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 15729-15743 (2023). (DOI: 10.1039/d2cp05843j) (abstract)
Probing the molecular-level energy absorption mechanism and strategic sequencing of graphene/Al composite laminates under high-velocity ballistic impact of nano-projectiles, KK Gupta and T Mukhopadhyay and S Dey, APPLIED SURFACE SCIENCE, 629, 156502 (2023). (DOI: 10.1016/j.apsusc.2023.156502) (abstract)
Periodic surface structure of 4H-SiC by 46.9 nm laser, HJ An and JS Wang and HY Cui and FZ Fang, OPTICS EXPRESS, 31, 15438-15448 (2023). (DOI: 10.1364/OE.487761) (abstract)
Phosphorylation sites are evolutionary checkpoints against liquid-solid transition in protein condensates, S Ranganathan and P Dasmeh and S Furniss and E Shakhnovich, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2215828120 (2023). (DOI: 10.1073/pnas.2215828120) (abstract)
Molecular dynamics simulation of mechanical response of Cu50Zr50 metallic glass under double shock loading, JC Rong and PZ Zhu and YM Xu, JOURNAL OF APPLIED PHYSICS, 133, 175104 (2023). (DOI: 10.1063/5.0145229) (abstract)
Inferring electrospray emission characteristics from molecular dynamics and simulated retarding potential analysis, M Schroeder and X Gallud and E Petro and O Jia-Richards and PC Lozano, JOURNAL OF APPLIED PHYSICS, 133, 173303 (2023). (DOI: 10.1063/5.0146830) (abstract)
Sapphire crystal growth and solid-liquid interface structure: An investigation by molecular dynamic simulation and Czochralski growth, F Liu and KF Chen and C Peng and DF Xue, JOURNAL OF APPLIED PHYSICS, 133, 175301 (2023). (DOI: 10.1063/5.0137352) (abstract)
Effect of model flexibility on the behavior of supercritical water in molecular dynamics simulation, ZH Jiao and MM Song and Y Liu and LJ Guo, JOURNAL OF MOLECULAR LIQUIDS, 382, 121997 (2023). (DOI: 10.1016/j.molliq.2023.121997) (abstract)
Nonlinear multiscale model for interstitial structures of densely ordered multi-walled carbon nanotube bundles, B Goh and J Choi, CARBON, 210, 118091 (2023). (DOI: 10.1016/j.carbon.2023.118091) (abstract)
The influence of AGEs and enzymatic cross-links on the mechanical properties of collagen fibrils, J Kamml and CY Ke and C Acevedo and DS Kammer, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 143, 105870 (2023). (DOI: 10.1016/j.jmbbm.2023.105870) (abstract)
High intrinsic thermal conductive polymer films by engineered interchain hydrogen bond interactions, HT Zheng and K Wu and YJ Zhan and KX Wang and J Shi, JOURNAL OF POLYMER SCIENCE, 61, 1622-1633 (2023). (DOI: 10.1002/pol.20230105) (abstract)
Accurate Interaction Energies of CO2 with the 20 Naturally Occurring Amino Acids, AG Sylvanus and KD Vogiatzis, CHEMPHYSCHEM, 24 (2023). (DOI: 10.1002/cphc.202300027) (abstract)
Effect of Fluorinated Carboxylic Acid Ester on Lithium Solvation as an Additive in Electrolyte and Low-Temperature Insight on Battery Performance, JH Han and XH Yang and ZP Liu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 7682-7692 (2023). (DOI: 10.1021/acs.iecr.3c00417) (abstract)
Atomistic Insights into the Deposition of Corrosion Products on the Surfaces of Steels and Passivation Films, M Wang and HW Sun and XM Zhou and P Wang and Y Zhang and XP Wang and XL Zhang and DS Hou and MH Wang, LANGMUIR, 39, 6812-6822 (2023). (DOI: 10.1021/acs.langmuir.3c00363) (abstract)
Hierarchical toughening mechanisms in face centered cubic CoCrFeMnNi high-entropy alloy at room temperature and cryogenic temperatures, C Huang and Y Yao and B Yang and SH Chen, PHYSICAL REVIEW B, 107, 174103 (2023). (DOI: 10.1103/PhysRevB.107.174103) (abstract)
Efficient and Broadband Emission in Dy3+-Doped Glass-Ceramic Fibers for Tunable Yellow Fiber Laser, QY Chen and MB Wu and PX Xiong and YJ Zhao and SH Tian and Y Xiao and YS Sun and DD Chen and SH Xu and ZM Yang, NANOMATERIALS, 13, 1558 (2023). (DOI: 10.3390/nano13091558) (abstract)
A molecular dynamics study of thermal conductivity and viscosity in colloidal suspensions: From well-dispersed nanoparticles to nanoparticle aggregates, C Somarathna and N Samaraweera and S Jayasekara and K Perera, APPLIED THERMAL ENGINEERING, 229, 120651 (2023). (DOI: 10.1016/j.applthermaleng.2023.120651) (abstract)
Atomic study on deformation behavior and anisotropy effect of 4C-SiC during nanoindentation, B Zhu and D Zhao and YH Niu and HW Zhao, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 163, 107580 (2023). (DOI: 10.1016/j.mssp.2023.107580) (abstract)
Acceleration of generalized replica exchange with solute tempering simulations of large biological systems on massively parallel supercomputer, J Jung and C Kobayashi and Y Sugita, JOURNAL OF COMPUTATIONAL CHEMISTRY, 44, 1740-1749 (2023). (DOI: 10.1002/jcc.27124) (abstract)
Analysis of Mechanical Behavior and Nanostructural Evolution of the Au/AuAl Alloy Interface, B Li and ZY Zhang and XL Zhou and MM Liu and Y Jie, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2023). (DOI: 10.1007/s11665-023-08214-8) (abstract)
Selective Reduction of CO2 to Methanol via Hydrosilylation Boosted by a Porphyrinic Metal-Organic Framework, CY Chen and QJ Mo and YS Huang and L Zhang, ACS CATALYSIS, 13, 6837-6845 (2023). (DOI: 10.1021/acscatal.3c01161) (abstract)
Molecular Dynamics Study on the Effects of Substrate Grain Boundaries on the Adsorption State of Graphene: Implications for Nanoscale Lubrication, WM Guo and QS Bai and YH Dou and HF Wang and SD Chen, ACS APPLIED NANO MATERIALS, 6, 8093-8104 (2023). (DOI: 10.1021/acsanm.3c01666) (abstract)
The hidden hierarchical nature of soft particulate gels, M Bantawa and B Keshavarz and M Geri and M Bouzid and T Divoux and GH McKinley and E Del Gado, NATURE PHYSICS, 19, 1178-+ (2023). (DOI: 10.1038/s41567-023-01988-7) (abstract)
Hybrid Machine Learning-Enabled Potential Energy Model for Atomistic Simulation of Lithium Intercalation into Graphite from Plating to Overlithiation, PY Yang and YH Chiang and CW Pao and CC Chang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4533-4545 (2023). (DOI: 10.1021/acs.jctc.3c00050) (abstract)
Origin of the elastic anisotropy of silica particles: Insights from first-principles calculations and nanoindentation molecular dynamic simulations, XY Ma and X Kang and JW Cao, COMPUTERS AND GEOTECHNICS, 159, 105489 (2023). (DOI: 10.1016/j.compgeo.2023.105489) (abstract)
A Regulation Method of the Wettability of Solid Surfaces: Oil-Water Wettability Alteration by Replacing Adsorbed Polar Molecules via Salt Ions, CZ Sun and KT Tang and SH Zhu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 16958-16967 (2023). (DOI: 10.1021/acs.iecr.3c00174) (abstract)
Real-time atomic deformation behavior of nano CoCrCuFeNi high-entropy alloy, YG Tong and N Tian and H Chen and XC Zhang and YL Hu and XX Ji and MJ Zhang and CJ Zhao, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 33, 1156-1163 (2023). (DOI: 10.1016/S1003-6326(23)66172-2) (abstract)
Achieving superelasticity in additively manufactured Ni-lean NiTi by crystallographic design, JN Zhu and K Liu and T Riemslag and FD Tichelaar and E Borisov and XY Yao and A Popovich and R Huizenga and M Hermans and V Popovich, MATERIALS & DESIGN, 230, 111949 (2023). (DOI: 10.1016/j.matdes.2023.111949) (abstract)
Modelling the impact of configurational entropy on the stability of amorphous SiO2, MW Owen and MJD Rushton and MWD Cooper and EM Ghardi and A Claisse and WE Lee and SC Middleburgh, SCRIPTA MATERIALIA, 233, 115507 (2023). (DOI: 10.1016/j.scriptamat.2023.115507) (abstract)
Effect of twin grain boundary on the diffusion of Cu in bulk β-Sn, SG Hao and HL Li, COMPUTATIONAL MATERIALS SCIENCE, 226, 112200 (2023). (DOI: 10.1016/j.commatsci.2023.112200) (abstract)
Effect of rare earth element yttrium on migration behavior of twin boundary in magnesium alloys: a molecular dynamics study, S Li and HY Song and L Han and W Su, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 24, 5991-5999 (2023). (DOI: 10.1016/j.jmrt.2023.04.202) (abstract)
Unsupervised learning of representative local atomic arrangements in molecular dynamics data, F Roncoroni and A Sanz-Matias and S Sundararaman and D Prendergast, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp00525a) (abstract)
Analytic bond order potential for indium gallium zinc oxide, YH Lee and SH Park and BD Kong, JOURNAL OF MATERIALS CHEMISTRY C, 11, 7595-7602 (2023). (DOI: 10.1039/d3tc00753g) (abstract)
Nanoscale Insight into the Effect of Calcium on Early-Age Polymerization of CNASH Gels, CB Huang and Q Wang and C Zhao and W Zhou and XL Chang and XH Liu and WX Tian and SF Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4338-4350 (2023). (DOI: 10.1021/acs.jpcb.3c01953) (abstract)
Molecular Weight Segregation and Thermal Conductivity of Polydisperse Wax-Graphene Nanocomposites, M Boomstra and B Geurts and A Lyulin, POLYMERS, 15, 2175 (2023). (DOI: 10.3390/polym15092175) (abstract)
The growth and coalescence of helium bubbles in bicrystal copper under tension, Q Zhu and JL Shao and P Wang, JOURNAL OF NUCLEAR MATERIALS, 582, 154489 (2023). (DOI: 10.1016/j.jnucmat.2023.154489) (abstract)
Fatigue failure of amorphous alloys under cyclic shear deformation, NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 226, 112230 (2023). (DOI: 10.1016/j.commatsci.2023.112230) (abstract)
Deformation and failure of the CrCoNi medium-entropy alloy subjected to extreme shock loading, ST Zhao and S Yin and X Liang and FH Cao and Q Yu and RP Zhang and LH Dai and CJ Ruestes and RO Ritchie and AM Minor, SCIENCE ADVANCES, 9, eadf8602 (2023). (DOI: 10.1126/sciadv.adf8602) (abstract)
Physisorption of biodegradable choline-based ionic liquids (CBILs) and their aqueous solutions on 2D titanium carbide (MXene) nanosheets as promising media in energy storage systems, M Moosavi and M Torkzadeh and A Nikpour, JOURNAL OF MOLECULAR LIQUIDS, 382, 121768 (2023). (DOI: 10.1016/j.molliq.2023.121768) (abstract)
Local structures and of Zr-Ti melts, C Zhang and Y Feng and HS Liu and S Szabó and D Holland-Moritz and Z Evenson and F Yang and HL Peng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 613, 122348 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122348) (abstract)
Discrete element simulation of Pebble Bed Reactors on graphics processing units, D Reger and E Merzari and P Balestra and R Stewart and G Strydom, ANNALS OF NUCLEAR ENERGY, 190, 109896 (2023). (DOI: 10.1016/j.anucene.2023.109896) (abstract)
A database of ultrastable MOFs reassembled from stable fragments with machine learning models, A Nandy and SW Yue and C Oh and CR Duan and GG Terrones and YG Chung and HJ Kulik, MATTER, 6, 1585-1603 (2023). (DOI: 10.1016/j.matt.2023.03.009) (abstract)
Absorbing stress via molecular crumple zones: Strain engineering flexibility into the rigid UiO-66 material, SMJ Rogge and S Borgmans and V Van Speybroeck, MATTER, 6, 1435-1462 (2023). (DOI: 10.1016/j.matt.2023.02.009) (abstract)
On the Application of Non-Gaussian Noise in Stochastic Langevin Simulations, N Gronbech-Jensen, JOURNAL OF STATISTICAL PHYSICS, 190, 96 (2023). (DOI: 10.1007/s10955-023-03104-8) (abstract)
Symmetrized Drude Oscillator Force Fields Improve Numerical Performance of Polarizable Molecular Dynamics, A Dodin and PL Geissler, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 2906-2917 (2023). (DOI: 10.1021/acs.jctc.3c00278) (abstract)
RSeeds: Rigid Seeding Method for Studying Heterogeneous Crystal Nucleation, TM Yuan and RS DeFever and JR Zhou and EC Cortes-Morales and S Sarupria, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4112-4125 (2023). (DOI: 10.1021/acs.jpcb.3c00910) (abstract)
Statistical modeling of the effect of chemical inhomogeneity on incipient plasticity in complex concentrated alloys, AMZ Tan and Z Li and HJ Gao, PHYSICAL REVIEW MATERIALS, 7, 053601 (2023). (DOI: 10.1103/PhysRevMaterials.7.053601) (abstract)
Optimum substrate stiffness in coalescence-induced droplet jumping, LF Qiu and S Qian and YF Ni and Q Tong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 14368-14373 (2023). (DOI: 10.1039/d3cp00835e) (abstract)
Rheological Properties of Small-Molecular Liquids at High Shear Strain Rates, WH Li and JCS Kadupitiya and V Jadhao, POLYMERS, 15, 2166 (2023). (DOI: 10.3390/polym15092166) (abstract)
Passive particle transport using a transversely propelling polymer "sweeper", KR Prathyusha, SOFT MATTER, 19, 4001-4010 (2023). (DOI: 10.1039/d2sm01708c) (abstract)
Lattice thermal conductivity of cubic GeTe with vacancy defects, M Ghim and YJ Choi and SH Jhi, PHYSICAL REVIEW B, 107, 184301 (2023). (DOI: 10.1103/PhysRevB.107.184301) (abstract)
Ionic Conductivity of Lithium Phosphides, AP Maltsev and IV Chepkasov and AG Kvashnin and AR Oganov, CRYSTALS, 13, 756 (2023). (DOI: 10.3390/cryst13050756) (abstract)
Atomistically-informed hardening and kinetics models of helium bubble in irradiated tungsten, CQ Ji and JQ Hu and Z Zhuang and YA Cui, INTERNATIONAL JOURNAL OF PLASTICITY, 165, 103620 (2023). (DOI: 10.1016/j.ijplas.2023.103620) (abstract)
Dislocation evolution and induced precipitation on corrosion resistance of a novel Al-Mg-Zn-Er-Zr alloy during hot compression, D Xue and W Wei and W Shi and XR Zhou and SP Wen and XL Wu and KY Gao and L Rong and P Qi and H Huang and ZR Nie, RARE METALS, 42, 2371-2380 (2023). (DOI: 10.1007/s12598-022-02258-w) (abstract)
Defects identifier based on coarse grained equivalent stiffness gradient in 2D metallic glasses, RH Shi, MATERIALS TODAY COMMUNICATIONS, 35, 106100 (2023). (DOI: 10.1016/j.mtcomm.2023.106100) (abstract)
Tensile deformation behavior and strengthening mechanism of a Fe2.5Ni2.5CrAl multi-principal element alloy, L Qiao and RV Ramanujan and JC Zhu, MATERIALS & DESIGN, 230, 111963 (2023). (DOI: 10.1016/j.matdes.2023.111963) (abstract)
Inhibition mechanisms of HAIB on Q235 rebar in the simulated concrete pore solution, FJ Wang and ZY Xin and YC Wang and SY Sui and Q Zheng and JY Jiang, JOURNAL OF BUILDING ENGINEERING, 72, 106565 (2023). (DOI: 10.1016/j.jobe.2023.106565) (abstract)
Effect of morphology on the phonon thermal conductivity in Si/Ge superlattice nanowires, II Khaliava and AL Khamets and IV Safronov and AB Filonov and T Suemasu and DB Migas, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, SD1013 (2023). (DOI: 10.35848/1347-4065/aca912) (abstract)
Orientation and size effects on phonon thermal conductivity in silicon/germanium multilayer structures, AL Khamets and II Khaliava and IV Safronov and AB Filonov and DB Migas, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, SD0804 (2023). (DOI: 10.35848/1347-4065/acad0c) (abstract)
Atomistic study on high temperature creep of nanocrystalline 316L austenitic stainless steels, B Wang and Q Wang and R Luo and QH Kan and B Gu, ACTA MECHANICA SINICA, 39, 122470 (2023). (DOI: 10.1007/s10409-022-22470-x) (abstract)
Two-temperature molecular dynamics simulation study of copper thin film irradiation with femtosecond and picosecond laser pulses, MP Hazarika and A Tripathi and SN Chakraborty, JOURNAL OF LASER APPLICATIONS, 35, 022005 (2023). (DOI: 10.2351/7.0000948) (abstract)
Linking the macro-scale response of granular materials during drained cyclic loading to the evolution of micro-structure, contact network and energy components, TS Sassel and F Patino-Ramirez and KJ Hanley and C O'Sullivan, GRANULAR MATTER, 25, 23 (2023). (DOI: 10.1007/s10035-023-01308-z) (abstract)
Percolating contacts network and force chains during interface shear in granular media, F Patino-Ramirez and C O'Sullivan and D Dini, GRANULAR MATTER, 25, 31 (2023). (DOI: 10.1007/s10035-023-01314-1) (abstract)
Molecular dynamics simulation of mechanical properties of carbon nanotube reinforced cellulose, KC Li and DW Qi, JOURNAL OF MOLECULAR MODELING, 29, 127 (2023). (DOI: 10.1007/s00894-023-05542-3) (abstract)
Amorphization Toughening Induced by Microcracks in SiO2 Thin Films, YX Gao and YX Gao and YY Zhang and SX Du, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8825-8832 (2023). (DOI: 10.1021/acs.jpcc.3c01189) (abstract)
Thermal rectification induced by Wenzel-Cassie wetting state transition on nano-structured solid-liquid interfaces, HY Li and J Wang and GD Xia, CHINESE PHYSICS B, 32, 054401 (2023). (DOI: 10.1088/1674-1056/aca9c1) (abstract)
Crystal effects in the vibrational spectra of one-dimensional molecular spin crossover crystals using molecular dynamics simulations, J Herz and R Meyer and JA Wolny and V Schünemann and HM Urbassek, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 345 (2023). (DOI: 10.1007/s00339-023-06594-1) (abstract)
Comparing oxidation of aluminum by oxygen and ozone using reactive force field molecular dynamics simulations, F Saidinik and H Behnejad, JOURNAL OF NANOPARTICLE RESEARCH, 25, 95 (2023). (DOI: 10.1007/s11051-023-05739-w) (abstract)
Fabrication and Sintering Behavior of Nano Cu-Ag Composite Paste for High-Power Device, WS Lv and JX Liu and Y Mou and YJ Ding and MX Chen and FL Zhu, IEEE TRANSACTIONS ON ELECTRON DEVICES (2023). (DOI: 10.1109/TED.2023.3268252) (abstract)
Predicting partner fitness based on spatial structuring in a light- driven microbial community, JK Sakkos and M Santos-Merino and EJ Kokarakis and BW Li and M Fuentes-Cabrera and P Zuliani and DC Ducat, PLOS COMPUTATIONAL BIOLOGY, 19, e1011045 (2023). (DOI: 10.1371/journal.pcbi.1011045) (abstract)
A layout-dependent formula for the critical separation size of parallelogram-type deterministic lateral displacement arrays, JC Zhang and HL Liu and HX Tang and JL Zhang and ZM Zhang, PHYSICS OF FLUIDS, 35, 052007 (2023). (DOI: 10.1063/5.0149106) (abstract)
Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields, J Huang and SJ Shin and K Tolborg and A Ganose and G Krenzer and A Walsh, MATERIALS HORIZONS, 10, 2883-2891 (2023). (DOI: 10.1039/d3mh00314k) (abstract)
Two Different Ways of Stress Release in Supercoiled DNA Minicircles under DNA Nick, YP Qiao and CL Ren and YQ Ma, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4015-4021 (2023). (DOI: 10.1021/acs.jpcb.2c08618) (abstract)
Effects of linking group on the desalination performance of three- dimensional covalent organic framework membranes, MJ Guan and QZ Liu and HT Zhang and Q Li and JA Xu and MM Cai and WK Lin and WA Li and DF Yang, DESALINATION, 559, 116644 (2023). (DOI: 10.1016/j.desal.2023.116644) (abstract)
Microscopic Analysis of the Mechanical Stability of an SEI Layer Structure Depending on the FEC Additive Concentration in Na-Ion Batteries: Maximum Appearance in Vickers Hardness at Lower FEC Concentrations, A Bouibes and N Sakaki and M Nagaoka, ACS OMEGA, 8, 16570-16578 (2023). (DOI: 10.1021/acsomega.2c06224) (abstract)
Friction behavior of diamond-like carbon coatings with different sp3 contents by atomistic-scale friction dynamics, LJ Wang and ZL Zhang and H Chen and HY Wang and Y Liu and JX Wang and MC Wang, SURFACE & COATINGS TECHNOLOGY, 464, 129580 (2023). (DOI: 10.1016/j.surfcoat.2023.129580) (abstract)
Effect of the kinetic energy on particle ejection process from carbon nanotubes bombarded by kilo-electron-volt C60, S Hrabar and M Kanski and S Louerdi and Z Postawa, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 41, 032803 (2023). (DOI: 10.1116/6.0002575) (abstract)
Directional self-motion of nanodroplets driven by controlled surface wetting gradients, LJ Sun and DW Jing, PHYSICS OF FLUIDS, 35, 052009 (2023). (DOI: 10.1063/5.0149862) (abstract)
Investigation of structural and transport properties of highly oxygen- permeable ionomer in polymer electrolyte membrane fuel cells using molecular dynamics simulations, JH Lee and SH Kwon and HS Kang and JH Lee and SG Lee, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 123, 418-427 (2023). (DOI: 10.1016/j.jiec.2023.03.059) (abstract)
Layer thickness dependent plastic deformation mechanism in Ti/TiCu dual-phase nano-laminates, MR An and YF Lei and MJ Su and LT Liu and Q Deng and HY Song and Y Shang and C Wang, CHINESE PHYSICS B, 32, 066201 (2023). (DOI: 10.1088/1674-1056/acb48f) (abstract)
Mesoscale, long-time mixing of chromosomes and its connection to polymer dynamics, G Bajpai and S Safran, PLOS COMPUTATIONAL BIOLOGY, 19, e1011142 (2023). (DOI: 10.1371/journal.pcbi.1011142) (abstract)
Asymmetric and symmetric spreading for a nanodroplet on an isothermally heated surface in the presence of a parallel electric field, BX Zhang and JH Xu and KQ Zhu and YY Zhang and YR Yang and XD Wang, PHYSICS OF FLUIDS, 35, 052102 (2023). (DOI: 10.1063/5.0149066) (abstract)
Enhancement of metal surface micro-jet by nanoscale helium bubbles under supported and unsupported shocks, XX Wang and JL Shao and B Wu and SN Yan and AM He and P Wang, PHYSICS OF FLUIDS, 35, 052112 (2023). (DOI: 10.1063/5.0147095) (abstract)
Molecular dynamics study of graphene-coated reinforced tribomechanical properties: Hard versus soft substrates, JY Zhou and Y Lu and C Wang and DH Feng and H Zhang and YF Li, COMPUTATIONAL MATERIALS SCIENCE, 226, 112209 (2023). (DOI: 10.1016/j.commatsci.2023.112209) (abstract)
Evaluation of adsorption and mechanical strength of 13X zeolite mixtures with phyllosilicate binders using molecular dynamics simulation and positron annihilation spectroscopy, ML Lau and N Linton and J Urban-Klaehn and DP Guillen and M Long, CHEMICAL ENGINEERING SCIENCE, 276, 118744 (2023). (DOI: 10.1016/j.ces.2023.118744) (abstract)
Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems, Q Mao and MY Feng and XZ Jiang and YH Ren and KH Luo and ACT van Duin, PROGRESS IN ENERGY AND COMBUSTION SCIENCE, 97, 101084 (2023). (DOI: 10.1016/j.pecs.2023.101084) (abstract)
Enhancing boron rejection in low-pressure reverse osmosis systems using a cellulose fiber-carbon nanotube nanocomposite polyamide membrane: A study on chemical structure and surface morphology, JL Fajardo-Diaz and K Takeuchi and A Morelos-Gomez and R Cruz-Silva and A Yamanaka and S Tejima and K Izu and S Saito and I Ito and J Maeda and M Endo, JOURNAL OF MEMBRANE SCIENCE, 679, 121691 (2023). (DOI: 10.1016/j.memsci.2023.121691) (abstract)
Investigating the microplastic behavior of hierarchical polycrystalline γ-TiAl microstructures, S Motahari and A Chauniyal and R Janisch, COMPUTATIONAL MATERIALS SCIENCE, 226, 112197 (2023). (DOI: 10.1016/j.commatsci.2023.112197) (abstract)
Origins of strengthening and toughening effects in twinned nanocrystalline alloys of low stacking fault energy with heterogeneous grain structure, KF Gan and DS Yan and Y Zhang and ZM Li, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 176, 105305 (2023). (DOI: 10.1016/j.jmps.2023.105305) (abstract)
Thin film liquid-vapor phase change phenomena over nano-porous substrates: A molecular dynamics perspective, MA Islam and MD Rony and MN Hasan, HELIYON, 9, e15714 (2023). (DOI: 10.1016/j.heliyon.2023.e15714) (abstract)
The Crystallization of Disordered Materials under Shock Is Governed by Their Network Topology, LW Tang and P Srivastava and V Gupta and M Bauchy, ADVANCED SCIENCE, 10 (2023). (DOI: 10.1002/advs.202300131) (abstract)
How Coherent and Semi-Coherent Interfaces Govern Dislocation Nucleation in Lamellar TiAl Alloys, A Chauniyal and R Janisch, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202300121) (abstract)
Competing Heat Carriers Leading to Distinctive Cation Concentration Dependent Thermal Conductivity of Amorphous LixS (x=0-2) Batteries, YF Gao and HZ Fan and YG Zhou and M Hu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202214501) (abstract)
Annealing coatings of graphene on silicon and application to tribology, L Tuan and LV Sang, TRIBOLOGY INTERNATIONAL, 185, 108539 (2023). (DOI: 10.1016/j.triboint.2023.108539) (abstract)
Phase separation kinetics of block copolymer melts confined under moving parallel walls: A DPD study, AK Singh and A Singh, COMPUTATIONAL MATERIALS SCIENCE, 226, 112224 (2023). (DOI: 10.1016/j.commatsci.2023.112224) (abstract)
The effects of the shape of a capsid on the ejection rate of a single polymer chain through a nanopore, CB Park and BJ Sung, JOURNAL OF CHEMICAL PHYSICS, 158, 164904 (2023). (DOI: 10.1063/5.0145382) (abstract)
aenet-PyTorch: A GPU-supported implementation for machine learning atomic potentials training, J López-Zorrilla and XM Aretxabaleta and IW Yeu and I Etxebarria and H Manzano and N Artrith, JOURNAL OF CHEMICAL PHYSICS, 158, 164105 (2023). (DOI: 10.1063/5.0146803) (abstract)
Molecular dynamics simulation for radiation response of Nb bicrystal having S 13, S 29, and S 85 grain boundary, M Manna and S Pal, JOURNAL OF APPLIED PHYSICS, 133, 165902 (2023). (DOI: 10.1063/5.0135371) (abstract)
Numerical investigation of ejecta mass of twice-shocked liquid Sn, B Wu and AM He and XX Wang and HQ Sun and P Wang, JOURNAL OF APPLIED PHYSICS, 133, 165903 (2023). (DOI: 10.1063/5.0137691) (abstract)
Atomic Understanding of the Plastic Deformation Mechanism of 4H-SiC Under Different Grain Depth-of-cut During Nano-Grinding, HX Wang and S Gao and XG Guo and YL Ding and RK Kang, JOURNAL OF ELECTRONIC MATERIALS, 52, 4865-4877 (2023). (DOI: 10.1007/s11664-023-10457-z) (abstract)
Impact dynamics of droplets on the well-designed wrinkled surfaces: Enhancement of bounding ability, T Li, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 669, 131521 (2023). (DOI: 10.1016/j.colsurfa.2023.131521) (abstract)
Multiscale evolution mechanism of sandstone under wet-dry cycles of deionized water: From molecular scale to macroscopic scale, J Meng and CD Li and JQ Zhou and ZH Zhang and SY Yan and YH Zhang and DW Huang and GH Wang, JOURNAL OF ROCK MECHANICS AND GEOTECHNICAL ENGINEERING, 15, 1171-1185 (2023). (DOI: 10.1016/j.jrmge.2022.10.008) (abstract)
Unified description for the temperature dependence of mobility in liquids, JC Yungbluth and GA Medvedev and BM Savoie and JM Caruthers, JOURNAL OF CHEMICAL PHYSICS, 158, 164503 (2023). (DOI: 10.1063/5.0145794) (abstract)
Computing chemical potentials of adsorbed or confined fluids, R Schmid and BQ Cheng, JOURNAL OF CHEMICAL PHYSICS, 158, 161101 (2023). (DOI: 10.1063/5.0146711) (abstract)
Scaling behavior for the detachment of a self-propelling filament from an attractive surface, GQ Feng and WD Tian, JOURNAL OF CHEMICAL PHYSICS, 158, 164901 (2023). (DOI: 10.1063/5.0145868) (abstract)
Diffusion growth mechanism of penta-twinned Ag nanocrystals from decahedral seeds, JM Cui and S Phul and KA Fichthorn, JOURNAL OF CHEMICAL PHYSICS, 158, 164707 (2023). (DOI: 10.1063/5.0146305) (abstract)
Enabling large-scale quantum path integral molecular dynamics simulations through the integration of Dcdftbmd and i-PI codes, Y Nishimura and H Nakai, JOURNAL OF CHEMICAL PHYSICS, 158, 164101 (2023). (DOI: 10.1063/5.0147535) (abstract)
Molecular modelling of the thermophysical properties of fluids: expectations, limitations, gaps and opportunities, MJ Tillotson and NI Diamantonis and C Buda and LW Bolton and EA Müller, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12607-12628 (2023). (DOI: 10.1039/d2cp05423j) (abstract)
Unexpected Behavior in Thermal Conductivity of Confined Monolayer Water, ZX Zhao and YH Jin and RF Zhou and CZ Sun and X Huang, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4090-4098 (2023). (DOI: 10.1021/acs.jpcb.2c07506) (abstract)
Compact aerosol aggregate model (CA2M): A fast tool to estimate the aerosol properties of fractal-like aggregates, C Jourdain and JPR Symonds and AM Boies, AEROSOL SCIENCE AND TECHNOLOGY, 57, 797-809 (2023). (DOI: 10.1080/02786826.2023.2206442) (abstract)
Roles of Hydrogen Bonds and Alignment in Oriented Attachment of Gibbsite Nanoparticles: Insights from Molecular Dynamics, TV Vu and TA Ho and LJ Criscenti, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8695-8703 (2023). (DOI: 10.1021/acs.jpcc.2c08157) (abstract)
Characteristics of distinct thermal transport behaviors in single-layer and multilayer graphene, CQ Yu and SY Shan and S Lu and ZW Zhang and J Chen, PHYSICAL REVIEW B, 107, 165424 (2023). (DOI: 10.1103/PhysRevB.107.165424) (abstract)
Molecular dynamics simulation of hexagonal boron nitride slit membranes for wastewater treatment, N Vafa and AH Mashhadzadeh and MZ Dehaghani and B Firoozabadi and S Nouranian and C Spitas, JOURNAL OF MOLECULAR LIQUIDS, 382, 121842 (2023). (DOI: 10.1016/j.molliq.2023.121842) (abstract)
Molecular dynamics simulation of interfacial tension of the CO2-CH4-water and H2-CH4-water systems at the temperature of 300 K and 323 K and pressure up to 70 MPa, QT Doan and A Keshavarz and CR Miranda and P Behrenbruch and S Iglauer, JOURNAL OF ENERGY STORAGE, 66, 107470 (2023). (DOI: 10.1016/j.est.2023.107470) (abstract)
The three-dimensional elastodynamic solution for dislocation plasticity and its implementation in discrete dislocation dynamics simulations, JJ Yang and A Rida and YJ Gu and D Magagnosc and TA Zaki and JA El-Awady, ACTA MATERIALIA, 253, 118945 (2023). (DOI: 10.1016/j.actamat.2023.118945) (abstract)
Viscosity of Fe2O3-water nanofluids by molecular dynamics simulations: Effects of nanoparticle content, temperature and size, SS Sadeghi and A Hadi and MM Mashhadi, JOURNAL OF MOLECULAR LIQUIDS, 382, 121859 (2023). (DOI: 10.1016/j.molliq.2023.121859) (abstract)
Mechanisms for mechanical responses of asphalt under uniaxial tension with computational simulation, ZY Han and PL Cong, CONSTRUCTION AND BUILDING MATERIALS, 385, 131497 (2023). (DOI: 10.1016/j.conbuildmat.2023.131497) (abstract)
Dynamic crosslinking compatibilizes immiscible mixed plastics, RW Clarke and T Sandmeier and KA Franklin and D Reich and X Zhang and N Vengallur and TK Patra and RJ Tannenbaum and S Adhikari and SK Kumar and T Rovis and EYX Chen, NATURE, 616, 731-+ (2023). (DOI: 10.1038/s41586-023-05858-3) (abstract)
Dynamic shock response of high-entropy alloy with elemental anomaly distribution, SW Song and HT Li and PW Liu and MY Duan and XH Peng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 253, 108408 (2023). (DOI: 10.1016/j.ijmecsci.2023.108408) (abstract)
Molecular dynamics simulation of bubble nucleation and growth during CO2 Huff-n-Puff process in a CO2-heavy oil system, Y Zhang and L Yuan and SZ Liu and JR Zhang and MJ Yang and YC Song, GEOENERGY SCIENCE AND ENGINEERING, 227, 211852 (2023). (DOI: 10.1016/j.geoen.2023.211852) (abstract)
Unraveling Thermal Transport Correlated with Atomistic Structures in Amorphous Gallium Oxide via Machine Learning Combined with Experiments, YB Liu and HL Liang and L Yang and G Yang and HA Yang and S Song and ZX Mei and G Csányi and BY Cao, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202210873) (abstract)
Registry-Dependent Potential for Interfaces of Water with Graphene, ZC Feng and YP Yao and JX Liu and BZ Wu and Z Liu and WE Ouyang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8704-8713 (2023). (DOI: 10.1021/acs.jpcc.2c08464) (abstract)
DNA Detection Using a Single-Layer Phosphorene Nanopore, JA Boyd and ZL Cao and P Yadav and AB Farimani, ACS APPLIED NANO MATERIALS, 6, 7814-7820 (2023). (DOI: 10.1021/acsanm.3c00937) (abstract)
Revisiting particle dynamics in the NPT ensemble under the extended Lagrangian approach, R Santamaria and J Soullard, MOLECULAR SIMULATION, 49, 855-866 (2023). (DOI: 10.1080/08927022.2023.2195010) (abstract)
QM-MM Approach to the Accurate Description of Slow Diffusion in Porous Materials, M Trachta and T Volny and M Rubes and R Bulánek and O Bludsky, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8856-8863 (2023). (DOI: 10.1021/acs.jpcc.3c01340) (abstract)
Thermal Conductivities of Uniform and Random Sulfur Crosslinking in Polybutadiene by Molecular Dynamic Simulation, T Alamfard and T Lorenz and C Breitkopf, POLYMERS, 15, 2058 (2023). (DOI: 10.3390/polym15092058) (abstract)
Polymers of intrinsic microporosity containing aryl-phthalimide moieties: synthesis, modeling, and membrane gas transport properties, FE Rodríguez-González and C Soto and L Palacio and AL Montero-Alejo and N Escalona and E Schott and B Comesaña-Gándara and CA Terraza and A Tundidor-Camba, POLYMER CHEMISTRY, 14, 2363-2373 (2023). (DOI: 10.1039/d2py01584f) (abstract)
Dissipative solitary waves in a two-dimensional complex plasma: Amorphous versus crystalline, H Huang and AV Ivlev and V Nosenko and W Yang and CR Du, PHYSICAL REVIEW E, 107, 045205 (2023). (DOI: 10.1103/PhysRevE.107.045205) (abstract)
Unraveling the deformation behavior of the Fe45Co25Ni10V20 high entropy alloy, Y Li and RK Nutor and Q Zhao and X Zhang and Q Cao and X Wang and SS Sohn and D Zhang and S Ding and H Zhou and J Wang and J Jiang, INTERNATIONAL JOURNAL OF PLASTICITY, 165, 103619 (2023). (DOI: 10.1016/j.ijplas.2023.103619) (abstract)
Surface water in C-S-H: Effect of the temperature on (de)sorption, T Honorio and F Masara and S Poyet and F Benboudjema, CEMENT AND CONCRETE RESEARCH, 169, 107179 (2023). (DOI: 10.1016/j.cemconres.2023.107179) (abstract)
Regulating the dislocation-nanocluster interactions by electrical pulses to alleviate material hardening, BQ Li and R Ma and SY Qin and XF Zhang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 874, 145064 (2023). (DOI: 10.1016/j.msea.2023.145064) (abstract)
Visualizing the disordered nuclear transport machinery in situ, M Yu and M Heidari and S Mikhaleva and PS Tan and S Mingu and H Ruan and CD Reinkemeier and A Obarska-Kosinska and M Siggel and M Beck and G Hummer and EA Lemke, NATURE, 617, 162-+ (2023). (DOI: 10.1038/s41586-023-05990-0) (abstract)
Atomistic Simulations of the Crystalline-to-Amorphous Transformation of ?-Al2O3 Nanoparticles: Delicate Interplay between Lattice Distortions, Stresses, and Space Charges, S Gramatte and LPH Jeurgens and O Politano and JAS Greminger and F Baras and A Xomalis and V Turlo, LANGMUIR, 39, 6301-6315 (2023). (DOI: 10.1021/acs.langmuir.2c03292) (abstract)
A Maxwell relation for dynamical timescales with application to the pressure and temperature dependence of water self-diffusion and shear viscosity, ZA Piskulich and AK Borkowski and WH Thompson, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12820-12832 (2023). (DOI: 10.1039/d3cp01386c) (abstract)
Frictional properties of MoS2 on a multi-level rough wall under starved lubrication, CL Yi and CZ Hu and L Shi and ML Bai and YB Li and DW Tang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 14348-14358 (2023). (DOI: 10.1039/d3cp01288c) (abstract)
The biomechanical role of the functionally graded microfibrils in the wood cell wall, MY Chen and C Zhang and LL Ke, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 175, 105296 (2023). (DOI: 10.1016/j.jmps.2023.105296) (abstract)
Thermal transport properties and lattice vibration modes in crystalline and amorphous LaMgAl11O19, WJ Huang and JW Che and XZ Wang and NC Peng, JOURNAL OF ALLOYS AND COMPOUNDS, 955, 170245 (2023). (DOI: 10.1016/j.jallcom.2023.170245) (abstract)
Investigation of the effect of stainless-steel grain size on the continuity of graphene frictional behavior using molecular dynamics (MD) simulation, WM Guo and QS Bai and YH Dou and HF Wang and SD Chen, COMPUTATIONAL MATERIALS SCIENCE, 226, 112210 (2023). (DOI: 10.1016/j.commatsci.2023.112210) (abstract)
Size-Pore-Dependent Methanol Sequestration from Water-Methanol Mixtures by an Embedded Graphene Slit, R Bellido-Peralta and F Leoni and C Calero and G Franzese, MOLECULES, 28, 3697 (2023). (DOI: 10.3390/molecules28093697) (abstract)
Insights into solvent and surface charge effects on Volmer step kinetics on Pt (111), JC Wilson and S Caratzoulas and DG Vlachos and YS Yan, NATURE COMMUNICATIONS, 14, 2384 (2023). (DOI: 10.1038/s41467-023-37935-6) (abstract)
Solvent-derived defects suppress adsorption in MOF-74, Y Fu and YF Yao and AC Forse and JH Li and K Mochizuki and JR Long and JA Reimer and G De Paëpe and XQ Kong, NATURE COMMUNICATIONS, 14, 2386 (2023). (DOI: 10.1038/s41467-023-38155-8) (abstract)
Morphological transformations of vesicles with confined flexible filaments, C Shi and GJ Zou and ZM Wu and M Wang and XY Zhang and HJ Gao and X Yi, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2300380120 (2023). (DOI: 10.1073/pnas.2300380120) (abstract)
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics, Y Suganuma and JA Elliott, MACROMOLECULAR THEORY AND SIMULATIONS, 32 (2023). (DOI: 10.1002/mats.202300014) (abstract)
Interlayer structure and dynamic properties of CTMAB-montmorillonite: experiment and molecular dynamics, W Yang and XH Xia and XY Liu and SQ Zhang, RSC ADVANCES, 13, 13324-13336 (2023). (DOI: 10.1039/d3ra01834b) (abstract)
Site-Averaged Ab Initio Kinetics: Importance Learning for Multistep Reactions on Amorphous Supports, AS Zadeh and SA Khan and C Vandervelden and B Peters, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 2873-2886 (2023). (DOI: 10.1021/acs.jctc.3c00160) (abstract)
Nonadditive Interactions Unlock Small-Particle Mobility in Binary Colloidal Monolayers, JG Raybin and RB Wai and NS Ginsberg, ACS NANO, 17, 8303-8314 (2023). (DOI: 10.1021/acsnano.2c12668) (abstract)
Probing Accuracy-Speedup Tradeoff in Machine Learning Surrogates for Molecular Dynamics Simulations, FB Sun and JCS Kadupitiya and V Jadhao, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4606-4618 (2023). (DOI: 10.1021/acs.jctc.2c01282) (abstract)
On the Friction Behavior of SiO2 Tip Sliding on the Au(111) Surface: How Does an Amorphous SiO2 Tip Produce Regular Stick-Slip Friction and Friction Duality?, RG Xu and GA Zhang and Y Xiang and YS Leng, LANGMUIR, 39, 6425-6432 (2023). (DOI: 10.1021/acs.langmuir.3c00237) (abstract)
Investigating the influence of pull-out speed on the interfacial properties and the pull-out behavior of CNT/polymer nanocomposites, R Yazdanparast and R Rafiee, COMPOSITE STRUCTURES, 316, 117049 (2023). (DOI: 10.1016/j.compstruct.2023.117049) (abstract)
Nanoindentation of tungsten: From interatomic potentials to dislocation plasticity mechanisms, FJ Domínguez-Gutiérrez and P Grigorev and A Naghdi and J Byggmästar and GY Wei and TD Swinburne and S Papanikolaou and MJ Alava, PHYSICAL REVIEW MATERIALS, 7, 043603 (2023). (DOI: 10.1103/PhysRevMaterials.7.043603) (abstract)
Structure and dynamics of dynamic covalent cross-linked PEOs and PEO/LiPF6 electrolytes: a coarse-grained simulation study, TF Wu and P Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 14530-14537 (2023). (DOI: 10.1039/d3cp00905j) (abstract)
Molecular Dynamics Study of SiC Nanoparticle Effect on Crack Growth in Ti-6Al-4V Alloy, BP Asadollahi and MP Panah and R Sabetvand, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2023). (DOI: 10.1007/s11665-023-08217-5) (abstract)
Effect of solute distribution on the screw dislocation motion in bcc Fe-based systems, RK Barik and S Biswal and A Dutta and D Chakrabarti and A Ghosh, COMPUTATIONAL MATERIALS SCIENCE, 226, 112211 (2023). (DOI: 10.1016/j.commatsci.2023.112211) (abstract)
Carbon layers on Pt/TiO2 induced dramatic promotion of photocatalytic H2 production: a combined experimental and computation study, M Zhou and ST Xue and Q Feng and X Liang and WC Wu and YL Zhou and MM Ni and XD Zheng and S Xu and J Zhao and ZY Li, MATERIALS TODAY ENERGY, 34, 101294 (2023). (DOI: 10.1016/j.mtener.2023.101294) (abstract)
Effect of hydrogen on plasticity of a-Fe: A multi-scale assessment, P Kumar and MM Ludhwani and S Das and V Gavini and A Kanjarla and I Adlakha, INTERNATIONAL JOURNAL OF PLASTICITY, 165, 103613 (2023). (DOI: 10.1016/j.ijplas.2023.103613) (abstract)
Programmed Self-Assembly of DNA Nanosheets with Discrete Single- Molecule Thickness and Interfacial Mechanics: Design, Simulation, and Characterization, K Cervantes-Salguero and YAG Fosado and W Megone and JE Gautrot and M Palma, MOLECULES, 28, 3686 (2023). (DOI: 10.3390/molecules28093686) (abstract)
Assessing phonon coherence using spectroscopy, ZW Zhang and YY Guo and M Bescond and M Nomura and S Volz and J Chen, PHYSICAL REVIEW B, 107, 155426 (2023). (DOI: 10.1103/PhysRevB.107.155426) (abstract)
Autonomous identification of Lindemann atoms based on deep learning, YK Peng and Z Tian and LL Liu and Q Zheng, MATERIALS TODAY COMMUNICATIONS, 35, 106053 (2023). (DOI: 10.1016/j.mtcomm.2023.106053) (abstract)
An atomistic study of plastic deformation of SmCo5 by amorphous shear bands, NN Wang and HB Luo and L Liu and Y Ding and RJ Chen and XY Zhang and XH Yao and I Szlufarska and AR Yan, MATERIALS TODAY COMMUNICATIONS, 35, 106002 (2023). (DOI: 10.1016/j.mtcomm.2023.106002) (abstract)
Imaging the strain evolution of a platinum nanoparticle under electrochemical control, C Atlan and C Chatelier and I Martens and M Dupraz and A Viola and N Li and L Gao and SJ Leake and TU Schülli and J Eymery and F Maillard and MI Richard, NATURE MATERIALS, 22, 754-+ (2023). (DOI: 10.1038/s41563-023-01528-x) (abstract)
Influences of C, Si and Mn on the wear resistance of coiled tubing steel, YQ Tang and DY Li, WEAR, 524, 204854 (2023). (DOI: 10.1016/j.wear.2023.204854) (abstract)
Vapor Deposition Growth of SiC Crystal on 4H-SiC Substrate by Molecular Dynamics Simulation, KL Wu and QS Mei and HW Liu and SJ Zhou and B Gao and CL Li and S Liu and L Wan, CRYSTALS, 13, 715 (2023). (DOI: 10.3390/cryst13050715) (abstract)
Ordered and amorphous phases of polyacrylonitrile: Effect of tensile deformation of structure on relaxation and glass transition, SK Yao and CY Li and M Jackson and A Strachan, POLYMER, 277, 125969 (2023). (DOI: 10.1016/j.polymer.2023.125969) (abstract)
Shock-induced reactive molecular dynamics simulation in sodium aluminosilicate hydrate: Wave propagation, mechanical response, and structural deformation, YM Tu and MX Fang and T Guo and TF Wang and L Yuan and P Shi and G Sas and L Elfgren, JOURNAL OF NON-CRYSTALLINE SOLIDS, 612, 122350 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122350) (abstract)
Development of a Ni-Al reactive force field for Ni-based superalloy: revealing electrostatic effects on mechanical deformation, W Du and X Fan and H Li and D Zhai and Y Liu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 4454-4467 (2023). (DOI: 10.1016/j.jmrt.2023.04.038) (abstract)
De Novo Evolution of an Antibody-Mimicking Multivalent Aptamer via a DNA Framework, LL Tang and MJ Huang and MJ Zhang and YF Pei and Y Liu and Y Wei and CY Yang and T Xie and D Zhang and RH Zhou and YL Song and J Song, SMALL METHODS, 7 (2023). (DOI: 10.1002/smtd.202300327) (abstract)
Inhibition of electric field on inception soot formation: A ReaxFF MD and DFT study, WJ Zhou and X Pan and MH Wai and ZJ Jia and WX Zhou and L Yang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 15695-15708 (2023). (DOI: 10.1016/j.ijhydene.2022.12.347) (abstract)
Breathable MOFs Layer on Atomically Grown 2D SnS2 for Stable and Selective Surface Activation, GS Kim and Y Lim and J Shin and J Yim and S Hur and HC Song and SH Baek and SK Kim and J Kim and CY Kang and JS Jang, ADVANCED SCIENCE, 10 (2023). (DOI: 10.1002/advs.202301002) (abstract)
Lattice thermal conductivity and Young's modulus of XN4 (X = Be, Mg and Pt) 2D materials using machine learning interatomic potentials, K Ghorbani and P Mirchi and S Arabha and A Rajabpour and S Volz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12923-12933 (2023). (DOI: 10.1039/d3cp00746d) (abstract)
Phase behavior and dynamics in a colloid-polymer mixture under spherical confinement, A Bera and K Binder and SA Egorov and SK Das, SOFT MATTER, 19, 3386-3397 (2023). (DOI: 10.1039/d3sm00362k) (abstract)
Effect of Pressure on the Dynamics of Iodide Defects in Methylammonium Lead Iodide: An Atomistic Simulation, RE Brophy and M Kateb and K Torfason and GA Nemnes and HG Svavarsson and I Pintilie and A Manolescu, JOURNAL OF PHYSICAL CHEMISTRY C (2023). (DOI: 10.1021/acs.jpcc.3c00657) (abstract)
Enhanced antimony removal within lamellar nanoconfined interspaces through a self-cleaning MXene@CNF@FeOOH water purification membrane, KM Wan and TM Fang and WL Zhang and GM Ren and X Tang and ZZ Ding and Y Wang and PF Qi and XM Liu, CHEMICAL ENGINEERING JOURNAL, 465, 143018 (2023). (DOI: 10.1016/j.cej.2023.143018) (abstract)
Crystal Polymorph Selection Mechanism of Hard Spheres Hidden in the Fluid, W Gispen and GM Coli and R van Damme and CP Royall and M Dijkstra, ACS NANO, 17, 8807-8814 (2023). (DOI: 10.1021/acsnano.3c02182) (abstract)
Graphullerite: A Thermally Conductive and Remarkably Ductile Allotrope of Polymerized Carbon, CJ Dionne and MA Rahman and A Giri, ACS OMEGA, 8, 15751-15758 (2023). (DOI: 10.1021/acsomega.3c01412) (abstract)
Molecular insights into enhanced water evaporation from a hybrid nanostructured surface with hydrophilic and hydrophobic domains, ZQ Wang and M An and DS Chen and YJ Yuan and XT Xu and SW Sharshir and B Yuliarto and FB Zhu and XH Sun and S Gao and Y Yamauchi, CHEMICAL ENGINEERING JOURNAL, 465, 142838 (2023). (DOI: 10.1016/j.cej.2023.142838) (abstract)
Effects of structure and strain rate on deformation mechanism of twin lamellar Al0.3CoCrFeNi alloys, TN Vu and VT Pham and TH Fang, JOURNAL OF ALLOYS AND COMPOUNDS, 954, 170174 (2023). (DOI: 10.1016/j.jallcom.2023.170174) (abstract)
Percolation transitions of confinement-induced layering and intralayer structural orders in three-dimensional Yukawa liquids, YC Zhao and HW Hu and I Lin, PHYSICAL REVIEW E, 107, 044119 (2023). (DOI: 10.1103/PhysRevE.107.044119) (abstract)
Field-driven cluster formation in two-dimensional colloidal binary mixtures, DW Qian and MO de la Cruz, PHYSICAL REVIEW E, 107, 044605 (2023). (DOI: 10.1103/PhysRevE.107.044605) (abstract)
Hydrodynamic effects in kinetics of phase separation in binary fluids: Critical versus off-critical compositions, K Das and SK Das, PHYSICAL REVIEW E, 107, e044116 (2023). (DOI: 10.1103/PhysRevE.107.044116) (abstract)
Improvement in CO2 geo-sequestration in saline aquifers by viscosification: From molecular scale to core scale, S Afra and M Alhosani and A Firoozabadi, INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL, 125, 103888 (2023). (DOI: 10.1016/j.ijggc.2023.103888) (abstract)
Noble gas (He, Ne, and Ar) solubilities in high-pressure silicate melts calculated based on deep-potential modeling, K Wang and XC Lu and XD Liu and K Yin, GEOCHIMICA ET COSMOCHIMICA ACTA, 350, 57-68 (2023). (DOI: 10.1016/j.gca.2023.03.032) (abstract)
Conformability of flexible sheets on spherical surfaces, SY Liu and JL He and YF Rao and ZH Dai and HL Ye and JC Tanir and Y Li and NS Lu, SCIENCE ADVANCES, 9, eadf2709 (2023). (DOI: 10.1126/sciadv.adf2709) (abstract)
Ultraslow Settling Kinetics of Frictional Cohesive Powders, K Nan and RS Hoy, PHYSICAL REVIEW LETTERS, 130, 166102 (2023). (DOI: 10.1103/PhysRevLett.130.166102) (abstract)
Laser assisted fabrication of mechanochemically robust Ti3Au intermetallic at Au-Ti interface, O Bialas and ANS Appiah and M Wala and A Kunwar and A Wozniak and PM Nuckowski and W Simka and P Raback and M Adamiak, ENGINEERING SCIENCE AND TECHNOLOGY-AN INTERNATIONAL JOURNAL- JESTECH, 42, 101413 (2023). (DOI: 10.1016/j.jestch.2023.101413) (abstract)
Effects of void shape and location on the fracture and plastic deformation of Cu (crystalline) /Cu64Zr36 (amorphous) composites, YL Li and WP Wu and D Sopu and J Eckert, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24 (2023). (DOI: 10.1016/j.jmrt.2023.04.057) (abstract)
Nano-tribological behavior of CuCoCrFeNi high-entropy alloys at cryogenic temperature: A molecular dynamics study, G Lei and Y Zhang and HT Gao and XH Cui and HL Yu, JOURNAL OF APPLIED PHYSICS, 133, 155901 (2023). (DOI: 10.1063/5.0142135) (abstract)
Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling, B Minisini and A Soldera, MACROMOLECULAR THEORY AND SIMULATIONS, 32 (2023). (DOI: 10.1002/mats.202300008) (abstract)
Thermal Conductivities of PtX2 (X = S, Se, and Te) Monolayers: A Comprehensive Molecular Dynamics Study, HS Qin and GQ Zhang and K Ren and QX Pei, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8411-8417 (2023). (DOI: 10.1021/acs.jpcc.3c02396) (abstract)
Quantitative tests revealing hydrogen-enhanced dislocation motion in α-iron, LC Huang and DK Chen and DG Xie and SZ Li and Y Zhang and T Zhu and D Raabe and E Ma and J Li and ZW Shan, NATURE MATERIALS, 22, 710-+ (2023). (DOI: 10.1038/s41563-023-01537-w) (abstract)
App-Free Method for Visualization of Polymers in 3D and Augmented Reality, H Roshandel and M Shammami and SY Lin and YP Wong and PL Diaconescu, JOURNAL OF CHEMICAL EDUCATION, 100, 2039-2044 (2023). (DOI: 10.1021/acs.jchemed.2c01131) (abstract)
Analysis of the effect of tool geometry on the cutting process of polycrystalline Fe-Cr-W alloy based on molecular dynamics simulation, TW Zhou and QT Wu and GF Zhao and ZZ Wang and B Guo and H Wu, JOURNAL OF MANUFACTURING PROCESSES, 95, 405-414 (2023). (DOI: 10.1016/j.jmapro.2023.04.029) (abstract)
Semi-hollow LTA zeolite membrane for water permeation in simulated CO2 hydrogenation to methanol, GQ Song and WJ Zhou and C Li and ZG Wang and FY Hu and TC Wang and ZW Li and AJ Tang and MP Harold and SM Liu and S Kawi, JOURNAL OF MEMBRANE SCIENCE, 678, 121666 (2023). (DOI: 10.1016/j.memsci.2023.121666) (abstract)
Transition between a nano-sized prismatic dislocation loop and vacancy cluster in α-iron: An atomic scale study, M Vijendran and R Matsumoto, COMPUTATIONAL MATERIALS SCIENCE, 225, 112195 (2023). (DOI: 10.1016/j.commatsci.2023.112195) (abstract)
Compositional effects on dislocation properties in NiCo and NiFe alloys using atomistic simulations, S Hayakawa and JT Li and J Bommidi and HX Xu, COMPUTATIONAL MATERIALS SCIENCE, 225, 112191 (2023). (DOI: 10.1016/j.commatsci.2023.112191) (abstract)
Atomic-resolution observations of silver segregation in a 111 tilt grain boundary in copper, L Langenohl and T Brink and G Richter and G Dehm and CH Liebscher, PHYSICAL REVIEW B, 107, 134112 (2023). (DOI: 10.1103/PhysRevB.107.134112) (abstract)
Amorphous Zirconia-doped Tantala modeling and simulations using explicit multi-element spectral neighbor analysis machine learning potentials (EME-SNAP), J Jiang and XG Li and AS Mishkin and R Zhang and R Bassiri and JN Fry and MM Fejer and HP Cheng, PHYSICAL REVIEW MATERIALS, 7, 045602 (2023). (DOI: 10.1103/PhysRevMaterials.7.045602) (abstract)
Mechanisms of nucleation and defect growth in undercooled melt containing oxide clusters, S Kavousi and MA Zaeem, ACTA MATERIALIA, 252, 118942 (2023). (DOI: 10.1016/j.actamat.2023.118942) (abstract)
Depolymerization of plastics by means of electrified spatiotemporal heating, Q Dong and AD Lele and XP Zhao and SK Li and SC Cheng and YQ Wang and MJ Cui and M Guo and AH Brozena and Y Lin and TY Li and L Xu and AL Qi and IG Kevrekidis and JG Mei and XJ Pan and DX Liu and YG Ju and LB Hu, NATURE, 616, 488-+ (2023). (DOI: 10.1038/s41586-023-05845-8) (abstract)
Synthesis and mechanical properties of highly structure-controlled Zr- based metallic glasses by thermal rejuvenation technique, W Guo and T Niiyama and R Yamada and M Wakeda and J Saida, JOURNAL OF PHYSICS- CONDENSED MATTER, 35, 154004 (2023). (DOI: 10.1088/1361-648X/acb8a0) (abstract)
Cooperative diffusion in body-centered cubic iron in Earth and super- Earths' inner core conditions, M Ghosh and S Zhang and LM Hu and SX Hu, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 154002 (2023). (DOI: 10.1088/1361-648X/acba71) (abstract)
Effects of location and size of Kirkendall voids on mechanical response of Cu/Sn solder joint under tension, CD Wu and KW Liu, MOLECULAR SIMULATION, 49, 885-892 (2023). (DOI: 10.1080/08927022.2023.2202754) (abstract)
Interfacial thermal resistance calculations for weak solid-liquid atom interactions using equilibrium molecular dynamics, XY Zhang and K Fujiwara and M Shibahara, MOLECULAR SIMULATION, 49, 954-965 (2023). (DOI: 10.1080/08927022.2023.2202763) (abstract)
Insights into the role of water concentrations on nanomechanical behavior of type I collagen-hyaluronan interfaces in annulus fibrosus: A molecular dynamics investigation, S Bhattacharya and DK Dubey, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN BIOMEDICAL ENGINEERING, 39, e3713 (2023). (DOI: 10.1002/cnm.3713) (abstract)
Single-Molecule Structure and Topology of Kinetoplast DNA Networks, PY He and AJ Katan and L Tubiana and C Dekker and D Michieletto, PHYSICAL REVIEW X, 13, 021010 (2023). (DOI: 10.1103/PhysRevX.13.021010) (abstract)
Thermal Conductivity of a Two-Dimensional Diamondene Sheet: A Molecular Study, Y Yang and SC Li and JH Zhao and C Zhang and N Wei, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8247-8255 (2023). (DOI: 10.1021/acs.jpcc.3c00016) (abstract)
The effect of grain boundary on irradiation resistance of CoCrCuFeNi high entropy alloy, R Li and YD Li and Y Liu and Q Peng, COMPUTATIONAL MATERIALS SCIENCE, 225, 112185 (2023). (DOI: 10.1016/j.commatsci.2023.112185) (abstract)
Grain boundary softening from stress assisted helium cavity coalescence in ultrafine-grained tungsten, WS Cunningham and Y Zhang and SL Thomas and O El-Atwani and YQ Wang and JR Trelewicz, ACTA MATERIALIA, 252, 118948 (2023). (DOI: 10.1016/j.actamat.2023.118948) (abstract)
Gaussian approximation potentials for accurate thermal properties of two-dimensional materials, T Kocabas and M Keçeli and A Vázquez- Mayagoitia and C Sevik, NANOSCALE, 15, 8772-8780 (2023). (DOI: 10.1039/d3nr00399j) (abstract)
Computational simulation of self-cleaning carbon-based membranes with zeolite porous structure for desalination, YT Niu and K Meng and S Ming and H Chen and XH Yu and J Rong and XY Li, DIAMOND AND RELATED MATERIALS, 136, 109925 (2023). (DOI: 10.1016/j.diamond.2023.109925) (abstract)
Achieving superb strength in single-phase FCC alloys via maximizing volume misfit, ZT Li and SH Ma and SJ Zhao and WD Zhang and F Peng and Q Li and T Yang and CY Wu and DX Wei and YC Chou and PK Liaw and YF Gao and ZG Wu, MATERIALS TODAY, 63, 108-119 (2023). (DOI: 10.1016/j.mattod.2023.02.012) (abstract)
The critical role of the donor polymer in the stability of high- performance non-fullerene acceptor organic solar cells, YW Wang and J Luke and A Privitera and N Rolland and C Labanti and G Londi and V Lemaur and DTW Toolan and AJ Sneyd and S Jeong and DP Qian and Y Olivier and L Sorace and JS Kim and D Beljonne and Z Li and AJ Gillett, JOULE, 7, 810-829 (2023). (DOI: 10.1016/j.joule.2023.03.002) (abstract)
Collaborative mechanisms boost the nanoscale boiling heat transfer at functionalized gold surfaces, YX Xu and YG Zhou, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 210, 124179 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124179) (abstract)
Restricted CO2/CH4 diffusion in nanopores: A quantitative framework to characterize nanoconfinement effect of shale organic pore, KC Zeng and PX Jiang and RA Xu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 210, 124178 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124178) (abstract)
Mechanism of sluggish diffusion under rough energy landscape, B Xu and J Zhang and YX Xiong and SH Ma and Y Osetsky and SJ Zhao, CELL REPORTS PHYSICAL SCIENCE, 4, 101337 (2023). (DOI: 10.1016/j.xcrp.2023.101337) (abstract)
Molecular Dynamics Simulations of Stretch-Induced Crystal Changes in Crystallized Polyethylene/Carbon Nanotubes Nanocomposites, YH Zhou and J Yang and ZP Zhou and TF Hao and YJ Nie, CHINESE JOURNAL OF POLYMER SCIENCE, 41, 1425-1438 (2023). (DOI: 10.1007/s10118-023-2974-7) (abstract)
Insight into Oxygen Transport in Solid and High-Surface-Area Carbon Supports of Proton Exchange Membrane Fuel Cells, JB You and ZF Zheng and XJ Cheng and HY Li and CH Fu and LX Luo and GH Wei and SY Shen and XH Yan and JL Zhang, ACS APPLIED MATERIALS & INTERFACES, 15, 21457-21466 (2023). (DOI: 10.1021/acsami.3c01631) (abstract)
Liquid-Phase Friction of Two-Dimensional Molybdenum Disulfide at the Atomic Scale, DL Zhang and MZ Huang and LH Klausen and Q Li and SZ Li and MD Dong, ACS APPLIED MATERIALS & INTERFACES, 15, 21595-21601 (2023). (DOI: 10.1021/acsami.3c00221) (abstract)
SiCO Ceramics as Storage Materials for Alkali Metals/Ions: Insights on Structure Moieties from Solid-State NMR and DFT Calculations, E Sic and J Rohrer and E Ricohermoso and K Albe and E Ionescu and R Riedel and H Breitzke and T Gutmann and G Buntkowsky, CHEMSUSCHEM, 16, e202202241 (2023). (DOI: 10.1002/cssc.202202241) (abstract)
Rapid activation of non-oriented mechanophores via shock loading and spallation, BW Hamilton and A Strachan, PHYSICAL REVIEW MATERIALS, 7, 045601 (2023). (DOI: 10.1103/PhysRevMaterials.7.045601) (abstract)
Influence of Curing Agents Molecular Structures on Interfacial Characteristics of Graphene/Epoxy Nanocomposites: A Molecular Dynamics Framework, S Siahtiri and AA Sahraei and AH Mokarizadeh and M Baghani and M Bodaghi and M Baniassadi, MACROMOLECULAR MATERIALS AND ENGINEERING, 308 (2023). (DOI: 10.1002/mame.202300030) (abstract)
A Deep Neural Network Potential to Study the Thermal Conductivity of MnBi2Te4 and Bi2Te3/MnBi2Te4 Superlattice, RJ Qu and YW Lv and ZH Lu, JOURNAL OF ELECTRONIC MATERIALS, 52, 4475-4483 (2023). (DOI: 10.1007/s11664-023-10403-z) (abstract)
Aluminum nanotubes as an efficient catalyst for hydrogen production via thermochemical water splitting: a reactive molecular dynamics simulation, S Kumar and RK Sahu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 13487-13497 (2023). (DOI: 10.1039/d3cp00890h) (abstract)
Insights into the 3D permeable pore structure within novel monodisperse mesoporous silica nanoparticles by cryogenic electron tomography, YD Xia and JF Liu and R Kancharla and JY Li and SM Hatamlee and G Ren and V Semeykina and A Hamed and JJ Kane, NANOSCALE ADVANCES, 5, 2879-2886 (2023). (DOI: 10.1039/d3na00145h) (abstract)
Superior strength-plasticity synergy in a heterogeneous lamellar Ti 2 AlC/TiAl composite with unique interfacial microstructure, P Liu and B Hou and AQ Wang and JP Xie and ZB Wang and F Ye, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 159, 21-32 (2023). (DOI: 10.1016/j.jmst.2023.03.011) (abstract)
Unveiling load carriers between nanoparticles capable of passing through a glassy disordered phase: A theoretical multiscale analysis, Y Kim and J Choi, ACTA MATERIALIA, 252, 118950 (2023). (DOI: 10.1016/j.actamat.2023.118950) (abstract)
Insights into nanoparticle shape transformation by energetic ions, AA Leino and VE Jantunen and P Mota-Santiago and P Kluth and F Djurabekova, SCIENTIFIC REPORTS, 13 (2023). (DOI: 10.1038/s41598-023-33152-9) (abstract)
Graph theory-based structural analysis on density anomaly of silica glass, AR Tan and S Urata and M Yamada and R Gómez-Bombarelli, COMPUTATIONAL MATERIALS SCIENCE, 225, 112190 (2023). (DOI: 10.1016/j.commatsci.2023.112190) (abstract)
Diffusion behavior determined by the new n-body potential in highly immiscible W/Cu system through molecular dynamics simulations, K Wang and X Chen and SY Huang and XY Chen and ZM Wang and Y Huang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 3731-3745 (2023). (DOI: 10.1016/j.jmrt.2023.04.068) (abstract)
Chemical short range order and deformation mechanism of a refractory high entropy alloy HfNbTaZr under nanoindentation: An atomistic study, Y Chen and SW Reng and J Peng and XB Liu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 3588-3598 (2023). (DOI: 10.1016/j.jmrt.2023.04.074) (abstract)
Molecular dynamics study of the tensile properties of gold nanocrystalline films irradiated by gallium Ions, S Xu and XF Fan and CZ Gu and WT Zheng and DJ Singh, JOURNAL OF NUCLEAR MATERIALS, 581, 154448 (2023). (DOI: 10.1016/j.jnucmat.2023.154448) (abstract)
Atomistic insights into bias-induced oxidation on passivated silicon surface through ReaxFF MD simulation, J Gao and XC Luo and WK Xie and Y Qin and RMM Hasan and PF Fan, APPLIED SURFACE SCIENCE, 626, 157253 (2023). (DOI: 10.1016/j.apsusc.2023.157253) (abstract)
Ultraflexible two-dimensional Janus heterostructure superlattice: a novel intrinsic wrinkled structure, K Ren and GQ Zhang and LF Zhang and HS Qin and G Zhang, NANOSCALE, 15, 8654-8661 (2023). (DOI: 10.1039/d3nr00429e) (abstract)
Development of a coarse-grained model for surface-functionalized gold nanoparticles: towards an accurate description of their aggregation behavior, E Petretto and P Campomanes and S Vanni, SOFT MATTER, 19, 3290-3300 (2023). (DOI: 10.1039/d3sm00094j) (abstract)
Super Proton Conductivity Through Control of Hydrogen-Bonding Networks in Flexible Metal-Organic Frameworks, NH Kwon and SH Han and J Kim and ES Cho, SMALL, 19, 2301122 (2023). (DOI: 10.1002/smll.202301122) (abstract)
Optimization of interfacial mixing for thermal transport along Si/Ge heterostructures: A molecular dynamics study, RK Kelayeh and A Rajabpour and E Taheran and Y Bahari, APPLIED SURFACE SCIENCE, 626, 157236 (2023). (DOI: 10.1016/j.apsusc.2023.157236) (abstract)
Quantum mechanical and classical calculation of the transport and relaxation properties of HeMIDLINE HORIZONTAL ELLIPSISCO2 complex using a new PES, E Nemati-Kande and F Aghababaei and S Sadeghi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 13521-13532 (2023). (DOI: 10.1039/d2cp05924j) (abstract)
Transfer Learning Facilitates the Prediction of Polymer-Surface Adhesion Strength, JL Shi and F Albreiki and YJ Colón and S Srivastava and JK Whitmer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4631-4640 (2023). (DOI: 10.1021/acs.jctc.2c01314) (abstract)
Molecular dynamics simulation of thermomechanical fatigue properties of Ni-based single crystal superalloys, WP Wu and ZJ Ding and YL Li and C Yu and GZ Kang, INTERNATIONAL JOURNAL OF FATIGUE, 173, 107667 (2023). (DOI: 10.1016/j.ijfatigue.2023.107667) (abstract)
Dielectric permittivity of C-S-H, SA Hamadouche and T Honorio and T Bore and F Benboudjema and F Daout and E Vourch, CEMENT AND CONCRETE RESEARCH, 169, 107178 (2023). (DOI: 10.1016/j.cemconres.2023.107178) (abstract)
Research on pore closure behavior and microstructure evolution during hot isostatic pressing of Ti6Al4V alloy casting, W Li and Q Xu and YJ Yin and JX Zhou and H Nan, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 24, 3628-3642 (2023). (DOI: 10.1016/j.jmrt.2023.04.027) (abstract)
Analysis of grain-boundary segregation of hydrogen in bcc-Fe polycrystals via a nano-polycrystalline grain-boundary model, K Ito and Y Tanaka and K Tsutsui and H Sawada, COMPUTATIONAL MATERIALS SCIENCE, 225, 112196 (2023). (DOI: 10.1016/j.commatsci.2023.112196) (abstract)
Strain driven anomalous anisotropic enhancement in the thermoelectric performance of monolayer MoS2, S Chaudhuri and A Bhattacharya and AK Das and GP Das and BN Dev, APPLIED SURFACE SCIENCE, 626, 157139 (2023). (DOI: 10.1016/j.apsusc.2023.157139) (abstract)
Microstructure evolution during sintering: discrete element method approach, L Engelke and L Brendel and DE Wolf, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 5022-5032 (2023). (DOI: 10.1111/jace.19131) (abstract)
Shear Responsive Gelation of Aqueous Polyacrylic Acid-co- polyacrylamide: Molecular Mechanism and Tribological Applications, WH Cao and P Ding and Q Ding and CB Liu and W Yu and LL Hu, ACS APPLIED POLYMER MATERIALS, 5, 3247-3255 (2023). (DOI: 10.1021/acsapm.2c02021) (abstract)
The structure and energy of symmetric tilt grain boundaries in tungsten, XR Zheng and XS Kong and XL Li and XY Li and YE Zhang and C Liu, JOURNAL OF NUCLEAR MATERIALS, 581, 154442 (2023). (DOI: 10.1016/j.jnucmat.2023.154442) (abstract)
Structure and thermodynamics of water adsorption in NU-1500-Cr, CH Ho and ML Valentine and ZJ Chen and HM Xie and O Farha and W Xiong and F Paesani, COMMUNICATIONS CHEMISTRY, 6, 70 (2023). (DOI: 10.1038/s42004-023-00870-0) (abstract)
Decoupling effects of C3H3/C4H5/i-C4H5/CN radicals on the formation and growth of aromatics: A ReaxFF molecular dynamics study, P Zhang and H Wu and K Zhang and XL Lv and XB Cheng, JOURNAL OF AEROSOL SCIENCE, 171, 106185 (2023). (DOI: 10.1016/j.jaerosci.2023.106185) (abstract)
Composition effects on thermodynamic properties and interfacial structure in styrene-butadiene rubber: A combined experimental and simulation study, RF Shi and J Ma and XY Song and BC Zhan and XF Xu and SL Zhao and JH He, CHEMICAL ENGINEERING SCIENCE, 275, 118750 (2023). (DOI: 10.1016/j.ces.2023.118750) (abstract)
A nanoscroll robustly formed by self-folding a γ-graphyne ribbon on a CNT, B Song and K Cai and P Jia and QH Qin, COMPUTATIONAL MATERIALS SCIENCE, 225, 112163 (2023). (DOI: 10.1016/j.commatsci.2023.112163) (abstract)
Combining MD-LAMMPS and MC-McChasy2 codes for dislocation simulations of Ni single crystal structure, C Mieszczynski and P Jozwik and K Skrobas and K Stefanska-Skrobas and R Ratajczak and J Jagielski and F Garrido and E Wyszkowska and A Azarov and K Lorenz and E Alves, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 540, 38-44 (2023). (DOI: 10.1016/j.nimb.2023.04.010) (abstract)
Pyro-layered heterostructured nanosheet membrane for hydrogen separation, RX Wang and JH Qian and XF Chen and ZX Low and Y Chen and HY Ma and HA Wu and CM Doherty and D Acharya and ZL Xie and MR Hill and W Shen and FC Wang and HT Wang, NATURE COMMUNICATIONS, 14, 2161 (2023). (DOI: 10.1038/s41467-023-37932-9) (abstract)
Simple and efficient algorithms based on Volterra equations to compute memory kernels and projected cross-correlation functions from molecular dynamics, A Obliger, JOURNAL OF CHEMICAL PHYSICS, 158, 144101 (2023). (DOI: 10.1063/5.0143707) (abstract)
Kinetic reconstruction of free energies as a function of multiple order parameters, Y Goswami and S Sastry, JOURNAL OF CHEMICAL PHYSICS, 158, 144502 (2023). (DOI: 10.1063/5.0144338) (abstract)
Constant Potential and Constrained Charge Ensembles for Simulations of Conductive Electrodes, SR Tee and DJ Searles, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 2758-2768 (2023). (DOI: 10.1021/acs.jctc.3c00153) (abstract)
Effects of Structure Defects on Thermal Transport at the Graphene-Water Interface, XL Zhang and H Chen and DG Qiao and M Yang, ADVANCED MATERIALS INTERFACES, 10, 2202518 (2023). (DOI: 10.1002/admi.202202518) (abstract)
Influence of the twin boundary and Cr segregation on the spalling of Ni-base alloys by large-scale molecular dynamic simulations, HW Zhu and K Wang and SF Xiao and XF Li and WY Hu, JOURNAL OF APPLIED PHYSICS, 133, 145901 (2023). (DOI: 10.1063/5.0140793) (abstract)
Topological Data analysis of Ion Migration Mechanism, R Sato and K Akagi and S Takagi and K Sau and K Kisu and H Li and SI Orimo, JOURNAL OF CHEMICAL PHYSICS, 158, 144116 (2023). (DOI: 10.1063/5.0143387) (abstract)
Multifunctional hyperbranched prepolymers with tailored degree of methylation and methacrylation, N Neumann and S Thinius and G Abels and A Hartwig and K Koschek and L Boskamp, POLYMER, 276, 125886 (2023). (DOI: 10.1016/j.polymer.2023.125886) (abstract)
Water transport in reverse osmosis membranes is governed by pore flow, not a solution-diffusion mechanism, L Wang and JL He and M Heiranian and HQ Fan and LF Song and Y Li and M Elimelech, SCIENCE ADVANCES, 9, eadf8488 (2023). (DOI: 10.1126/sciadv.adf8488) (abstract)
Investigation of the atomic-level microstructural evolution of quadruple-fused α/β titanium particles during sintering, Y Gao and Q Xie and TH Gao and WS Yang and LX Li and YT Liu and YC Liang and Q Chen and Z Tian, JOURNAL OF MOLECULAR LIQUIDS, 381, 121753 (2023). (DOI: 10.1016/j.molliq.2023.121753) (abstract)
Spall damage of solution-treated hot-rolled Inconel 718 superalloy under plate impact, J Xu and S Guo and XY Liu and S Hu and N Zhang and L Lu and B Li and S Luo, JOURNAL OF ALLOYS AND COMPOUNDS, 952, 170090 (2023). (DOI: 10.1016/j.jallcom.2023.170090) (abstract)
Multiscale modeling of irradiation-induced defect evolution in BCC multi principal element alloys, YX Xiong and J Zhang and SH Ma and SS Huang and B Xu and SJ Zhao, JOURNAL OF ALLOYS AND COMPOUNDS, 953, 170084 (2023). (DOI: 10.1016/j.jallcom.2023.170084) (abstract)
A molecular investigation on the effects of OMEX addition on soot inception of diesel pyrolysis, ZH Xing and MW Yu and C Chen and X Jiang, FUEL, 346, 128357 (2023). (DOI: 10.1016/j.fuel.2023.128357) (abstract)
Interactions between Rigid Polyelectrolytes Mediated by Ordering and Orientation of Multivalent Nonspherical Ions in Salt Solutions, H Vahid and A Scacchi and M Sammalkorpi and T Ala-Nissila, PHYSICAL REVIEW LETTERS, 130, 158202 (2023). (DOI: 10.1103/PhysRevLett.130.158202) (abstract)
Helium focused ion beam induced subsurface damage on Si and SiC substrates: experiments and generative deep neural network modeling via position-dependent input, QH Chen and MA Gosalvez and Q Li and Y Xing, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 3363-3382 (2023). (DOI: 10.1016/j.jmrt.2023.03.229) (abstract)
SchNetPack 2.0: A neural network toolbox for atomistic machine learning, KT Schuett and SSP Hessmann and NWA Gebauer and J Lederer and M Gastegger, JOURNAL OF CHEMICAL PHYSICS, 158, 144801 (2023). (DOI: 10.1063/5.0138367) (abstract)
Understanding How Metal-Ligand Coordination Enables Solvent Free Ionic Conductivity in PDMS, XY Zhang and JY Dai and M Tepermeister and Y Deng and JJ Yeo and MN Silberstein, MACROMOLECULES, 56, 3119-3131 (2023). (DOI: 10.1021/acs.macromol.2c02519) (abstract)
Pressure-Controlled Layer-by-Layer to Continuous Oxidation of ZrS2(001) Surface, LQ Yang and R Jaramillo and RK Kalia and A Nakano and P Vashishta, ACS NANO, 17, 7576-7583 (2023). (DOI: 10.1021/acsnano.2c12724) (abstract)
Detecting Liquid-Liquid Phase Separations Using Molecular Dynamics Simulations and Spectral Clustering, M Farshad and MJ DelloStritto and A Sum and V Carneval, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3682-3689 (2023). (DOI: 10.1021/acs.jpcb.3c00805) (abstract)
Phase behaviour of mixtures of charged soft disks and spheres, V Mazzilli and K Satoh and G Saielli, SOFT MATTER, 19, 3311-3324 (2023). (DOI: 10.1039/d3sm00223c) (abstract)
Buckling and Interfacial Deformation of Fluorescent Poly(N-isopropylacrylamide) Microgel Capsules, F Hagemans and F Camerin and N Hazra and J Lammertz and F Dux and G Del Monte and OV Laukkanen and JJ Crassous and E Zaccarelli and W Richtering, ACS NANO, 17, 7257-7271 (2023). (DOI: 10.1021/acsnano.2c10164) (abstract)
A machine learning methodology to investigate the lattice thermal conductivity of defected PbTe, M Qin and XM Zhang and JB Zhu and YM Yang and ZY Ti and YL Shen and XL Wang and XB Liu and YS Zhang, JOURNAL OF MATERIALS CHEMISTRY A, 11, 10612-10627 (2023). (DOI: 10.1039/d3ta00845b) (abstract)
Dislocation-assisted diffusion-mediated atomic reshuffling in the Kolbe mechanism for micro-twinning in Ni-based superalloys from molecular dynamics simulation, VV Borovikov and MI Mendelev and TM Smith and JW Lawson, SCRIPTA MATERIALIA, 232, 115475 (2023). (DOI: 10.1016/j.scriptamat.2023.115475) (abstract)
Phonon thermal transport in two-dimensional PbTe monolayers via extensive molecular dynamics simulations with a neuroevolution potential, WH Sha and X Dai and SY Chen and BL Yin and FL Guo, MATERIALS TODAY PHYSICS, 34, 101066 (2023). (DOI: 10.1016/j.mtphys.2023.101066) (abstract)
Tetra-penta-deca-hexagonal-graphene (TPDH-graphene) hydrogenation patterns: dynamics and electronic structure, CC Oliveira and M Medina and DS Galvao and PAS Autreto, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 13088-13093 (2023). (DOI: 10.1039/d3cp00186e) (abstract)
A physically-based constitutive model for a novel heat resistant martensitic steel under different cyclic loading modes: Microstructural strengthening mechanisms, K Song and KM Wang and L Zhao and LY Xu and NS Ma and YD Han and KD Hao and LB Zhang and YL Gao, INTERNATIONAL JOURNAL OF PLASTICITY, 165, 103611 (2023). (DOI: 10.1016/j.ijplas.2023.103611) (abstract)
A neural network model for high entropy alloy design, J Wang and H Kwon and HS Kim and BJ Lee, NPJ COMPUTATIONAL MATERIALS, 9, 60 (2023). (DOI: 10.1038/s41524-023-01010-x) (abstract)
Orientation order of a nonpolar molecular fluid compressed into a nanosmall space, D Wang and M Lippmann and J Gaeding and A Ehnes and D Novikov and R Meissner and OH Seeck, NANOSCALE, 15, 8019-8028 (2023). (DOI: 10.1039/d2nr06330a) (abstract)
Molecular dynamics simulation of phase transformation and wear behavior of Ni35Al30Co35 high temperature shape memory alloy, GT Li and TY Yu and P Wu and MJ Chen, WEAR, 522, 204849 (2023). (DOI: 10.1016/j.wear.2023.204849) (abstract)
Active learning strategies for atomic cluster expansion models, Y Lysogorskiy and A Bochkarev and M Mrovec and R Drautz, PHYSICAL REVIEW MATERIALS, 7, 043801 (2023). (DOI: 10.1103/PhysRevMaterials.7.043801) (abstract)
Automated calculations of exchange magnetostriction, P Nieves and S Arapan and S Zhang and AP Kadzielawa and R Zhang and D Legut, COMPUTATIONAL MATERIALS SCIENCE, 224, 112158 (2023). (DOI: 10.1016/j.commatsci.2023.112158) (abstract)
Modular development of deep potential for complex solid solutions, J Wu and JY Yang and LY Ma and LF Zhang and S Liu, PHYSICAL REVIEW B, 107, 144102 (2023). (DOI: 10.1103/PhysRevB.107.144102) (abstract)
Ring compaction as a mechanism of densification in amorphous silica, PS Salmon and A Zeidler and M Shiga and Y Onodera and S Kohara, PHYSICAL REVIEW B, 107, 144203 (2023). (DOI: 10.1103/PhysRevB.107.144203) (abstract)
Fast proper orthogonal descriptors for many-body interatomic potentials, NC Nguyen, PHYSICAL REVIEW B, 107, 144103 (2023). (DOI: 10.1103/PhysRevB.107.144103) (abstract)
Molecular dynamics investigation of the effect of ammonia on coal pyrolysis and the nitrogen transformation, MW Yu and X Yu and DX Yu and X Jiang, ENERGY CONVERSION AND MANAGEMENT, 285, 117006 (2023). (DOI: 10.1016/j.enconman.2023.117006) (abstract)
On ionic transport through pores in a borophene-graphene membrane, A Kochaev and K Katin and M Maslov, MATERIALS TODAY CHEMISTRY, 30, 101512 (2023). (DOI: 10.1016/j.mtchem.2023.101512) (abstract)
Fundamental abrasive contact at high speeds: Scratch testing in experiment and simulation, M Varga and AMV Cervellón and S Leroch and SJ Eder and H Rojacz and MR Ripoll, WEAR, 522, 204696 (2023). (DOI: 10.1016/j.wear.2023.204696) (abstract)
Bauschinger effect on wear of cold-worked Cu and Mg-A study combining molecular dynamics modeling and experimental investigation, Y Tang and A Kumar and DL Chen and DY Li and QY Li and W Li, WEAR, 522, 204726 (2023). (DOI: 10.1016/j.wear.2023.204726) (abstract)
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Piezoelectric and dielectric constants of topologically defected boron nitride nanotubes, SH Yang, DALTON TRANSACTIONS, 52, 5895-5908 (2023). (DOI: 10.1039/d3dt00678f) (abstract)
Graph Neural Network Guided Evolutionary Search of Grain Boundaries in 2D Materials, JA Zhang and A Koneru and SKRS Sankaranarayanan and CM Liffey, ACS APPLIED MATERIALS & INTERFACES, 15, 20520-20530 (2023). (DOI: 10.1021/acsami.3c01161) (abstract)
Li ion diffusion behavior of Li3OCl solid-state electrolytes with different defect structures: insights from the deep potential model, Z Zhang and ZY Ma and Y Pei, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 13297-13307 (2023). (DOI: 10.1039/d2cp06073f) (abstract)
Effects of temperature on the deformation of 6H-SiC during nanoscratching, ZH Wu and LC Zhang and SY Yang and CH Wu and KM Xu and DZ Zheng, WEAR, 523, 204843 (2023). (DOI: 10.1016/j.wear.2023.204843) (abstract)
Superior mechanical properties of multilayer covalent-organic frameworks enabled by rationally tuning molecular interlayer interactions, QY Fang and ZQ Pang and Q Ai and YF Liu and TS Zhai and D Steinbach and GH Gao and YF Zhu and T Li and J Lou, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2208676120 (2023). (DOI: 10.1073/pnas.2208676120) (abstract)
Effect of local chemical order on the irradiation- induced defect evolution in CrCoNi medium- entropy alloy, Z Zhang and ZX Su and BZ Zhang and Q Yu and J Ding and T Shi and CY Lu and RO Ritchie and E Ma, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2218673120 (2023). (DOI: 10.1073/pnas.2218673120) (abstract)
Supercritical fluids behave as complex networks, F Simeski and M Ihme, NATURE COMMUNICATIONS, 14, 1996 (2023). (DOI: 10.1038/s41467-023-37645-z) (abstract)
Influence of Host-Framework Flexibility on Gas Transport Properties of Nanosheets and Finite-Size Nanomaterials, CC Zuluaga-Bedoya and SK Bhatia, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 7445-7460 (2023). (DOI: 10.1021/acs.jpcc.2c08833) (abstract)
Constraints on Knot Insertion, Not Internal Jamming, Control Polycatenane Translocation Dynamics through Crystalline Pores, ZF Wang and RM Ziolek and M Tsige, MACROMOLECULES, 56, 3238-3245 (2023). (DOI: 10.1021/acs.macromol.2c02565) (abstract)
Peripherally "tertiary butyl ester" functionalized bipyridine cored dendrons: from synthesis and characterization to molecular dynamic simulation study, L Raju and SJ Nikkhah and M Vandichel and E Rajkumar, NEW JOURNAL OF CHEMISTRY, 47, 8913-8924 (2023). (DOI: 10.1039/d3nj00335c) (abstract)
Tailoring planar slip to achieve pure metal-like ductility in body- centred-cubic multi-principal element alloys, L Wang and J Ding and SS Chen and K Jin and QH Zhang and JX Cui and BP Wang and B Chen and TY Li and Y Ren and SJ Zheng and KS Ming and WJ Lu and JH Hou and G Sha and J Liang and L Wang and YF Xue and E Ma, NATURE MATERIALS, 22, 950-+ (2023). (DOI: 10.1038/s41563-023-01517-0) (abstract)
Monitoring the melting behavior of boron nanoparticles using a neural network potential, XY Chang and QZ Chu and DP Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12841-12853 (2023). (DOI: 10.1039/d3cp00571b) (abstract)
Initial stage of titanium oxidation in Ti/CuO thermites: a molecular dynamics study using ReaxFF forcefields, H Jabraoui and A Esteve and SW Hong and C Rossi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 11268-11277 (2023). (DOI: 10.1039/d3cp00032j) (abstract)
An in silico osmotic pressure approach allows characterization of pressure-area isotherms of lipid monolayers at low molecular areas, J Prabhu and AP Singh and S Vanni, SOFT MATTER, 19, 3377-3385 (2023). (DOI: 10.1039/d2sm01419j) (abstract)
Competition between phonon-vacancy and four-phonon scattering in cubic boron arsenide by machine learning interatomic potential, JL Tang and GT Li and Q Wang and JZ Zheng and L Cheng and RQ Guo, PHYSICAL REVIEW MATERIALS, 7, 044601 (2023). (DOI: 10.1103/PhysRevMaterials.7.044601) (abstract)
Role of rejuvenator properties in determining the activation effects on aged asphalt based on molecular simulations, CH Bao and CF Zheng and Y Xu and L Nie and YH Wang, JOURNAL OF CLEANER PRODUCTION, 405, 136970 (2023). (DOI: 10.1016/j.jclepro.2023.136970) (abstract)
Sputtering of coinage metals with bismuth cluster ions: Experiment and computer simulation, A Tolstoguzov and AE Ieshkin and IK Gainullin and P Mazarov, VACUUM, 213, 112070 (2023). (DOI: 10.1016/j.vacuum.2023.112070) (abstract)
Evaluation of the BET and GAB models for interpretation of soil water isotherms: A molecular simulation study, YJ Wang and LM Hu, COMPUTERS AND GEOTECHNICS, 159, 105454 (2023). (DOI: 10.1016/j.compgeo.2023.105454) (abstract)
Integrated effect of bulk cations on nano-confined reactivity of clay- intercalated subnanoscale zero-valent iron in water-tetrahydrofuran mixtures, K Yu and YN Lv and HW Jiang and HM Li and PH Shao and LM Yang and H Shi and Z Ren and C Liu and XB Luo, JOURNAL OF HAZARDOUS MATERIALS, 453, 131347 (2023). (DOI: 10.1016/j.jhazmat.2023.131347) (abstract)
The selective heating effect of microwave irradiation on a binary mixture of water and polyethylene oxide: a molecular dynamics simulation approach, JH Chen and MJ Warner and B Sikora and D Kiddle and D Coverdell and O Allam and PA Kohl and SS Jang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12522-12531 (2023). (DOI: 10.1039/d3cp00349c) (abstract)
Complex strengthening mechanisms in nanocrystalline Ni-Mo alloys revealed by a machine-learning interatomic potential, XG Li and Q Zhang and SH Liu and J Shuai, JOURNAL OF ALLOYS AND COMPOUNDS, 952, 169964 (2023). (DOI: 10.1016/j.jallcom.2023.169964) (abstract)
Nanostructure-property relation of σ5 grain boundary in HfNbZrTi high- entropy alloy under shear, JY Li and YH Wu and ZW Bai and WS Yu and SP Shen, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08443-1) (abstract)
Multi-scale simulation of the fracture behavior of non-stoichiometric gadolinia-doped ceria solid electrolytes under the coupled mechanical and electrochemical field, WF Guo and TY Guan and ZQ Yang and JY Liu and RZ Huang and Y Sun, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 100, 104989 (2023). (DOI: 10.1016/j.euromechsol.2023.104989) (abstract)
Engineering Peculiar Cathode Electrolyte Interphase toward Sustainable and High-Rate Li-S Batteries, CD Qiu and YC Hu and KW Cao and XJ Wu and BH Huang and J Liu and YX Wang and LB Luo and D Gu and XP Ai and YL Cao and SL Chen and FS Ke, ADVANCED ENERGY MATERIALS, 13 (2023). (DOI: 10.1002/aenm.202300229) (abstract)
Dynamic Observation of the Coulomb Explosion and Field Evaporation of a Few-Layer Graphene Nanoribbon, JK Wei and QH Xu and Z Xu and WL Wang and S Meng and XD Bai, SMALL, 19 (2023). (DOI: 10.1002/smll.202300226) (abstract)
New Atomistic Insights on the Chemical Mechanical Polishing of Silica Glass with Ceria Nanoparticles, L Brugnoli and K Miyatani and M Akaji and S Urata and A Pedone, LANGMUIR, 39, 5527-5541 (2023). (DOI: 10.1021/acs.langmuir.3c00304) (abstract)
ρ-CP: Open source dislocation density based crystal plasticity framework for simulating temperature- and strain rate-dependent deformation, A Patra and S Chaudhary and N Pai and T Ramgopal and S Khandelwal and A Rao and DL McDowell, COMPUTATIONAL MATERIALS SCIENCE, 224, 112182 (2023). (DOI: 10.1016/j.commatsci.2023.112182) (abstract)
Morphology engineering of biomass-derived porous carbon from 3D to 2D towards boosting capacitive charge storage capability, BC Xue and JH Xu and Y Feng and MY Ma and R Xiao and XF Wang, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 642, 736-746 (2023). (DOI: 10.1016/j.jcis.2023.03.200) (abstract)
Dislocation reactions dominated pop-in events in nanoindentation of Ni- based single crystal superalloys, ZW Zhang and W Cai and YH Feng and GH Duan and J Wang and J Wang and R Yang and P Xiao and FJ Ke and CS Lu, MATERIALS CHARACTERIZATION, 200, 112883 (2023). (DOI: 10.1016/j.matchar.2023.112883) (abstract)
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Stability and structure of multiply occupied sII CO2 clathrate hydrates: A possibility for carbon capturing, MJ Li and BB Chen and KH Li and YC Song and MJ Yang, JOURNAL OF MOLECULAR LIQUIDS, 380, 121746 (2023). (DOI: 10.1016/j.molliq.2023.121746) (abstract)
Subcontinuum scale analysis of diamond lattice films through spatial multi-level coarsening method, B Goh and J Choi, THIN-WALLED STRUCTURES, 187, 110738 (2023). (DOI: 10.1016/j.tws.2023.110738) (abstract)
Wide-Humidity Range Applicable, Anti-Freezing, and Healable Zwitterionic Hydrogels for Ion-Leakage-Free Iontronic Sensors, YQ Zhao and N Yang and X Chu and FC Sun and MU Ali and Y Zhang and B Yang and YL Cai and MY Liu and N Gasparini and JX Zheng and CH Zhang and CF Guo and H Meng, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202211617) (abstract)
Uncovering the bridging role of slow atoms in unusual caged dynamics and β-relaxation of binary metallic glasses, YX Chen and SD Feng and XQ Lu and SP Pan and CQ Xia and LM Wang, JOURNAL OF CHEMICAL PHYSICS, 158, 134511 (2023). (DOI: 10.1063/5.0146108) (abstract)
Improving the prediction of glassy dynamics by pinpointing the local cage, RM Alkemade and F Smallenburg and L Filion, JOURNAL OF CHEMICAL PHYSICS, 158, 134512 (2023). (DOI: 10.1063/5.0144822) (abstract)
Small bimetallic clusters Agn-1M (M = Au, Co, Cu, Ni, Pd, Pt; n=3, 9, 15): Density functional theory and genetic algorithm*, N Zaman and G Roberts and J von der Heyde and A Kara, SURFACE SCIENCE, 733, 122290 (2023). (DOI: 10.1016/j.susc.2023.122290) (abstract)
Theoretical and mechanistic insights into control factor-assisted CO2 mineralization with olivine, JH Lee and JC Kim and J Lee and SH Oh and SW Lee and BY Choi and SK Kwak, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 122, 241-250 (2023). (DOI: 10.1016/j.jiec.2023.02.025) (abstract)
A molecular dynamics study on the influence of vacancies and interstitial helium on mechanical properties of tungsten, CLM Petersson and A Fredriksson and S Melin and A Ahadi and P Hansson, JOURNAL OF NUCLEAR MATERIALS, 580, 154378 (2023). (DOI: 10.1016/j.jnucmat.2023.154378) (abstract)
Exploring the effect of intra-chain rigidity on mixed-gas separation performance of a Triptycene-Tro?ger?s base ladder polymer (PIM-Trip-TB) by atomistic simulations, M Balcik and YG Wang and I Pinnau, JOURNAL OF MEMBRANE SCIENCE, 677, 121614 (2023). (DOI: 10.1016/j.memsci.2023.121614) (abstract)
A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces, and nanoparticles, J Kloppenburg and LB Pártay and H Jónsson and MA Caro, JOURNAL OF CHEMICAL PHYSICS, 158, 134704 (2023). (DOI: 10.1063/5.0143891) (abstract)
A comprehensive modeling approach for polymorph selection in Lennard- Jones crystallization, PS Bulutoglu and AS Zalte and NK Nere and D Ramkrishna and DS Corti, JOURNAL OF CHEMICAL PHYSICS, 158, 134505 (2023). (DOI: 10.1063/5.0139476) (abstract)
Self-Ordering of Buckling, Bending, and Bumping Beams, A Guerra and AC Slim and DP Holmes and O Kodio, PHYSICAL REVIEW LETTERS, 130, 148201 (2023). (DOI: 10.1103/PhysRevLett.130.148201) (abstract)
High-efficiency stretchable light-emitting polymers from thermally activated delayed fluorescence, W Liu and C Zhang and R Alessandri and BT Diroll and Y Li and HY Liang and XC Fan and K Wang and HM Cho and YD Liu and YH Dai and Q Su and N Li and SS Li and S Wai and Q Li and SY Shao and LX Wang and J Xu and XH Zhang and DV Talapin and JJ de Pablo and SH Wang, NATURE MATERIALS, 22, 737-+ (2023). (DOI: 10.1038/s41563-023-01529-w) (abstract)
A Systematic Approach to Understanding and Optimizing the CO2 Capture Performance of Triamine-Functionalized Mesoporous Silica with Amine Blends Molecular Simulations, H Al Araj and D Bahamon and KSK Reddy and LF Vega and GN Karanikolos, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 7410-7424 (2023). (DOI: 10.1021/acs.jpcc.2c08453) (abstract)
Displacement cascades database from molecular dynamics simulations in tungsten, LX Liu and RY Qiu and YC Chen and MX Jiang and N Gao and BW Huang and F Gao and WY Hu and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 580, 154415 (2023). (DOI: 10.1016/j.jnucmat.2023.154415) (abstract)
Phononic origin of strain-controlled friction force, Y Dong and WB Hui and FM Lian and YS Ding, TRIBOLOGY INTERNATIONAL, 184, 108474 (2023). (DOI: 10.1016/j.triboint.2023.108474) (abstract)
Development of multiscale ultra-coarse-grained models for the SARS- CoV-2 virion from cryo-electron microscopy data, FY Li and YW Zhang and F Xia and X Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12882-12890 (2023). (DOI: 10.1039/d3cp00093a) (abstract)
Multiscale Acoustic Properties of Nanoporous Materials: From Microscopic Dynamics to Mechanics and Wave Propagation, A Sam and MB Alvarez and R Venegas and B Coasne, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 7471-7483 (2023). (DOI: 10.1021/acs.jpcc.3c00060) (abstract)
Performance enhancement of nanoscale heat pipe with hydrophilic/hydrophobic pattern, W Deng and TQ Wang and JT Chen and SH He and KJ Dong and JY Zhao, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 144, 106767 (2023). (DOI: 10.1016/j.icheatmasstransfer.2023.106767) (abstract)
Twisting Dynamics of Large Lattice-Mismatch van der Waals Heterostructures, MZ Liao and A Silva and LJ Du and P Nicolini and VEP Claerbout and D Kramer and R Yang and DX Shi and T Polcar and GY Zhang, ACS APPLIED MATERIALS & INTERFACES, 15, 19616-19623 (2023). (DOI: 10.1021/acsami.3c00558) (abstract)
Atomistic investigation of the mechanical and tribological responses of the ferrite-cementite interface with a Bagaryatskii orientation, DP Hua and QS Xia and YR Shi and Q Zhou and S Li and XT Deng and HF Wang and ZD Wang, TRIBOLOGY INTERNATIONAL, 184, 108480 (2023). (DOI: 10.1016/j.triboint.2023.108480) (abstract)
Multiscale analysis of nano-powder compaction process using the FEM-MD technique, AR Khoei and AR Sameti and H Mofatteh, POWDER TECHNOLOGY, 423, 118507 (2023). (DOI: 10.1016/j.powtec.2023.118507) (abstract)
Complex Strain Scapes in Reconstructed Transition-Metal Dichalcogenide Moire Superlattices, A Rodríguez and J Varillas and G Haider and M Kalbác and O Frank, ACS NANO, 17, 7787-7796 (2023). (DOI: 10.1021/acsnano.3c00609) (abstract)
Tensile and Compressive Behavior of CHC-Reinforced Copper using Molecular Dynamics, B Faria and N Silvestre and JNC Lopes, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202300147) (abstract)
Interfacial properties of square-well chains from molecular dynamics simulation, J Algaba and A Morales-Aragon and C Romero-Guzman and P Gomez-alvarez and FJ Blas, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2023.2195022) (abstract)
Analyzing and Predicting the Viscosity of Polymer Nanocomposites in the Conditions of Temperature, Shear Rate, and Nanoparticle Loading with Molecular Dynamics Simulations and Machine Learning, H Tian and YY Gao and LQ Zhang and HX Li and YW Chen and S Xiao and XY Zhao, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3596-3605 (2023). (DOI: 10.1021/acs.jpcb.3c01697) (abstract)
Pressure-Induced Stability of Methane Hydrate from Machine Learning Force Field Simulations, K Luo and YD Shen and J Li and Q An, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 7071-7077 (2023). (DOI: 10.1021/acs.jpcc.2c09121) (abstract)
Energetic and Structural Characterizations of the PET-Water Interface as a Key Step in Understanding Its Depolymerization, P Fayon and J Devemy and C Emeriau-Viard and K Ballerat-Busserolles and F Goujon and A Dequidt and A Marty and P Hauret and P Malfreyt, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3543-3555 (2023). (DOI: 10.1021/acs.jpcb.3c00600) (abstract)
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Hierarchical lath colonies induced by dislocation rearrangement improve thermal cyclic stability of NiTi shape memory alloy, KF Xu and J Luo and ZS Yang and MQ Li, SCRIPTA MATERIALIA, 231, 115469 (2023). (DOI: 10.1016/j.scriptamat.2023.115469) (abstract)
Investigation of the heat transport in intersected graphene, BC Wang and W Shao and Q Cao and Z Cui, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 209, 124162 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124162) (abstract)
Thermomechanical characteristics of green nanofibers made from polylactic acid: An insight into tensile behavior via molecular dynamics simulation, R Izadi and M Tuna and P Trovalusci and N Fantuzzi, MECHANICS OF MATERIALS, 181, 104640 (2023). (DOI: 10.1016/j.mechmat.2023.104640) (abstract)
Role of temperature and preexisting dislocation network on the shock compression of copper crystals, IA Bryukhanov, INTERNATIONAL JOURNAL OF PLASTICITY, 165, 103599 (2023). (DOI: 10.1016/j.ijplas.2023.103599) (abstract)
Molecular dynamics simulation of CO2-oil miscible fluid distribution and flow within nanopores, L Yuan and Y Zhang and SZ Liu and JR Zhang and YC Song, JOURNAL OF MOLECULAR LIQUIDS, 380, 121769 (2023). (DOI: 10.1016/j.molliq.2023.121769) (abstract)
Separation of ion component from solid hydrocarbon materials laser ablation, L Yun-Jie and T Tao and Z Bin and Z Jian, ACTA PHYSICA SINICA, 72, 075201 (2023). (DOI: 10.7498/aps.72.20230013) (abstract)
Elastogranular sheets, A Guerra and DP Holmes, MATTER, 6, 1217-1230 (2023). (DOI: 10.1016/j.matt.2023.01.029) (abstract)
Mesoscale modeling to study isolated asphaltene agglomerates, FH Nie and W Jian and ZC Yu and CL Chow and D Lau, CONSTRUCTION AND BUILDING MATERIALS, 379, 131249 (2023). (DOI: 10.1016/j.conbuildmat.2023.131249) (abstract)
Colloidal superionic conductors, YE Lin and MO de la Cruz, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2300257120 (2023). (DOI: 10.1073/pnas.2300257120) (abstract)
Investigation of physio-mechanical properties of cross-linked Bis- GMA/TEGDMA dental resins: A molecular dynamics study, QQ Tan and B Li and ZZ Wang and QB Chen, MATERIALS TODAY COMMUNICATIONS, 35, 105926 (2023). (DOI: 10.1016/j.mtcomm.2023.105926) (abstract)
Atomistic modeling of the mechanical properties: the rise of machine learning interatomic potentials, B Mortazavi and XY Zhuang and T Rabczuk and AV Shapeev, MATERIALS HORIZONS, 10, 1956-1968 (2023). (DOI: 10.1039/d3mh00125c) (abstract)
Surface Tension of Organophosphorus Compounds: Sarin and its Surrogates, EV Ivanova and A Vasudevan and EI Senyurt and M Schoenitz and AF Khalizov and EL Dreizin and GY Gor, LANGMUIR, 39, 5569-5578 (2023). (DOI: 10.1021/acs.langmuir.3c00460) (abstract)
Water-Structure-Specific Entropic Dominance in the Filling of Boron Nitride Nanotubes, BS Chava and GR Chandel and S Das, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 7009-7018 (2023). (DOI: 10.1021/acs.jpcc.3c01198) (abstract)
Variation of Spring Stiffness, Monomeric Friction, and Brownian Intensity in the Simulation System of Unentangled Melt under Steady Flow, NF Jiang and E van Ruymbeke, MACROMOLECULES, 56, 2911-2929 (2023). (DOI: 10.1021/acs.macromol.2c02458) (abstract)
Molecular Insights into the Effect of Crystal Planes on Droplet Wetting, S Chatterjee and A Singh and M Chakraborty, LANGMUIR, 39, 4789-4798 (2023). (DOI: 10.1021/acs.langmuir.3c00167) (abstract)
Molecular Dynamics Simulation Prediction of the Partitioning Constants (KH, Kiw, Kia) of 82 Legacy and Emerging Organic Contaminants at the Water-Air Interface, AC Lemay and EJ Sontarp and D Martinez and P Maruri and R Mohammed and R Neapole and M Wiese and JAR Willemsen and IC Bourg, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 57, 6296-6308 (2023). (DOI: 10.1021/acs.est.3c00267) (abstract)
How Regiochemistry Influences Aggregation Behavior and Charge Transport in Conjugated Organosulfur Polymer Cathodes for Lithium-Sulfur Batteries, Y Schütze and D Gayen and K Palczynski and RD Silva and Y Lu and M Tovar and P Partovi-Azar and A Bande and J Dzubiella, ACS NANO, 17, 7889-7900 (2023). (DOI: 10.1021/acsnano.3c01523) (abstract)
A localized stress field approach for calculating the critical stress intensity factor for an isotropic solid at atomistic scale, A Singh and G Singh, MECHANICS OF MATERIALS, 181, 104632 (2023). (DOI: 10.1016/j.mechmat.2023.104632) (abstract)
Origin of metallic-like behavior in disordered carbon nano-onions, K Cernevics and M Fuechsle and M Broome and M Choucair and OV Yazyev, CARBON, 208, 303-310 (2023). (DOI: 10.1016/j.carbon.2023.03.056) (abstract)
Compartmentalization with nuclear landmarks yields random, yet precise, genome organization, K Kamat and ZH Lao and YF Qi and YC Wang and J Ma and B Zhang, AUTOMATION IN CONSTRUCTION, 150, 1376-1389 (2023). (DOI: 10.1016/j.bpj.2023.03.003) (abstract)
Graph neural networks predict energetic and mechanical properties for models of solid solution metal alloy phases, ML Pasini and GS Jung and S Irle, COMPUTATIONAL MATERIALS SCIENCE, 224, 112141 (2023). (DOI: 10.1016/j.commatsci.2023.112141) (abstract)
Multiscale nanoindentation modelling of concentrated solid solutions: A continuum plasticity model, K Frydrych and FJ Dominguez-Gutierrez and MJ Alava and S Papanikolaou, MECHANICS OF MATERIALS, 181, 104644 (2023). (DOI: 10.1016/j.mechmat.2023.104644) (abstract)
Understanding the Effect of Oil-Based Lubricants on the Tribological Behavior of Fe-Cr Alloys from Reactive Molecular Dynamics, XH Zhu and YY Luo and YH Liu and XW Wang and H Zhang and X Zhao, LANGMUIR, 39, 5145-5155 (2023). (DOI: 10.1021/acs.langmuir.3c00217) (abstract)
Solvation Environments in Porous Ionic Liquids Determine Selectivity in CO2 Conversion to Cyclic Carbonates ?, R Clark and J Avila and MC Gomes and AAH Padua, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3266-3277 (2023). (DOI: 10.1021/acs.jpcb.2c08788) (abstract)
Sintering Rate of Nickel Nanoparticles by Molecular Dynamics, H Rahbar and E Goudeli and MR Kholghy, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 6802-6812 (2023). (DOI: 10.1021/acs.jpcc.2c07776) (abstract)
Thermal effects on removal mechanism of monocrystal SiC during micro- laser assisted nanogrinding process, BB Meng and C Li, CERAMICS INTERNATIONAL, 49, 15349-15356 (2023). (DOI: 10.1016/j.ceramint.2023.01.119) (abstract)
Brittle-to-ductile transition and theoretical strength in a metal- organic framework glass, SH Yan and TD Bennett and WP Feng and ZY Zhu and DC Yang and Z Zhong and QH Qin, NANOSCALE, 15, 8235-8244 (2023). (DOI: 10.1039/d3nr01116j) (abstract)
Untangling the Interactions between Anionic Polystyrene Nanoparticles and Lipid Membranes Using Laurdan Fluorescence Spectroscopy and Molecular Simulations, LA Kesner and ZA Piskulich and Q Cui and Z Rosenzweig, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 7962-7973 (2023). (DOI: 10.1021/jacs.2c13403) (abstract)
Understanding the correlation of microscopic structure and macroscopic properties of multi-component glass through atomistic simulations, P Sahu and SKM Ali and KT Shenoy and A Arvind and D Banerjee and S Kumar and S Manohar and K Bhatt, JOURNAL OF CHEMICAL SCIENCES, 135, 31 (2023). (DOI: 10.1007/s12039-023-02143-8) (abstract)
Insight into the Binding Mechanisms of Quartz-Selective Peptides: Toward Greener Flotation Processes, AA Sahraei and BM Bohorquez and D Tremblay and S Moineau and A Garnier and F Larachi and P Lague, ACS APPLIED MATERIALS & INTERFACES (2023). (DOI: 10.1021/acsami.3c01275) (abstract)
A comprehensive experimental study and numerical analysis of coefficient of friction of nanocomposite coatings, MH Nazir and ZA Khan and MM Hussain and A Rahil and SZJ Zaidi, MATERIALS CHEMISTRY AND PHYSICS, 301, 127550 (2023). (DOI: 10.1016/j.matchemphys.2023.127550) (abstract)
Effect of natural zeolite on water distribution and migration in low water/binder cement-based composites (LW/B-CC) mixed with seawater: An experimental and computational investigation, R Yu and ZY Wang and MJ Sun and ZC Yu and EL Dong and DQ Fan, CONSTRUCTION AND BUILDING MATERIALS, 379, 131242 (2023). (DOI: 10.1016/j.conbuildmat.2023.131242) (abstract)
Hybrid interatomic potential for Sn, MS Nitol and K Dang and SJ Fensin and MI Baskes and DE Dickel and CD Barrett, PHYSICAL REVIEW MATERIALS, 7, 043601 (2023). (DOI: 10.1103/PhysRevMaterials.7.043601) (abstract)
Dipole alignment of water molecules flowing through a carbon nanotube, H Kumar and S Bera and S Dasgupta and AK Sood and C Dasgupta and PK Maiti, PHYSICAL REVIEW B, 107, 165402 (2023). (DOI: 10.1103/PhysRevB.107.165402) (abstract)
First-principles calculations of the viscosity in multicomponent metallic melts: Al-Cu-Ni as a test case, N Kondratyuk and R Ryltsev and V Ankudinov and N Chtchelkatchev, JOURNAL OF MOLECULAR LIQUIDS, 380, 121751 (2023). (DOI: 10.1016/j.molliq.2023.121751) (abstract)
Oxidization-Temperature-Triggered Rapid Preparation of Large-Area Single-Crystal Cu(111) Foil, H Chen and XT Liu and YF Huang and GL Li and F Yu and F Xiong and MQ Zhang and LZ Sun and Q Yang and KC Jia and RQ Zou and HX Li and S Meng and L Lin and JC Zhang and HL Peng and ZF Liu, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202209755) (abstract)
Simulation-ready graphene oxide structures with hierarchical complexity: a modular tiling strategy, NA Garcia and JB Awuah and CY Zhao and F Vukovic and TR Walsh, 2D MATERIALS, 10, 025007 (2023). (DOI: 10.1088/2053-1583/acb0e1) (abstract)
Synthesis of CA6/AlON composite with enhanced slag resistance, YS Liu and EH Wang and LC Xu and T Yang and ZJ He and TX Liang and XM Hou, INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS, 30, 756-765 (2023). (DOI: 10.1007/s12613-022-2435-2) (abstract)
Effect of Ni content and crystallographic orientation on mechanical properties of single-crystal (CoCr)100-x Ni x medium-entropy alloy, C Zhang and MX Shi, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 035003 (2023). (DOI: 10.1088/1361-651X/acba37) (abstract)
An atomistic study on tensile behaviors of nanocrystalline copper, YX Zhang and LL Li and LP Xiong and ZY He and RH Zhang and DQ Wan and C Tian and JH He, PHYSICA SCRIPTA, 98, 045902 (2023). (DOI: 10.1088/1402-4896/acc1ac) (abstract)
Physics of molecular deformation mechanism in 6H-SiC, N Mitra and KT Ramesh, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 035006 (2023). (DOI: 10.1088/1361-651X/acbfd4) (abstract)
Entropy-driven atomic activation in supercooled liquids and its link to the fragile-to-strong transition, W Chu and Z Wang and NN Ren and BS Dong and JH Yu and PF Guan and YH Liu and YZ Yue and LA Hu, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 66, 246112 (2023). (DOI: 10.1007/s11433-022-2061-2) (abstract)
Quantification of the atomic surfaces and volumes of a metal cluster based on the molecular surface model, YF Yu and JZ Cui, PHYSICA SCRIPTA, 98, 045704 (2023). (DOI: 10.1088/1402-4896/acbca8) (abstract)
Ultrasonic study and molecular dynamics simulation of propylene glycol at pressures up to 1.4 GPa, YD Fomin and IV Danilov and EL Gromnitskaya, PHYSICA SCRIPTA, 98, 045016 (2023). (DOI: 10.1088/1402-4896/acc1b5) (abstract)
Atomistic simulation of mechanical behavior of Cu/Cu3Sn solder interface with Kirkendall void under shear and tensile deformation, CD Wu and KW Liu and PC Cheng, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 255 (2023). (DOI: 10.1007/s00339-023-06558-5) (abstract)
Molecular dynamics study of nano-indentation deformation behavior of Al/Al90Sm10 nanolaminate, S Mishra and S Pal, JOURNAL OF MOLECULAR MODELING, 29, 112 (2023). (DOI: 10.1007/s00894-023-05518-3) (abstract)
The Dynamic Nature of Graphene Active Sites in the H2O Gasification process: A ReaxFF and DFT Study, Z Liang and KJ Li and F Guo and H Zhang and YS Bu and JL Zhang, JOURNAL OF MOLECULAR MODELING, 29, 116 (2023). (DOI: 10.1007/s00894-023-05527-2) (abstract)
Molecular dynamics study on the structural properties and phase transformation of Cu-Au nanoparticles, HW Cui and K Meng, MATERIALS RESEARCH EXPRESS, 10, 045001 (2023). (DOI: 10.1088/2053-1591/acc830) (abstract)
Parametric crystalline characterization of Anatase/Rutile polymorphic ceramic, A Radhi and V Iacobellis and K Behdinan, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 295 (2023). (DOI: 10.1007/s00339-023-06562-9) (abstract)
Mechanistic insights into the deformation and degradation of a 2D metal organic framework, H Sahabudeen and Q Zhang and Y Liu and M Heuchel and R Machatschek, NPJ 2D MATERIALS AND APPLICATIONS, 7, 25 (2023). (DOI: 10.1038/s41699-023-00391-3) (abstract)
Mechanical enhancement and weakening in Mo6S6 nanowire by twisting, K Xu and YW Lin and Q Shi and YQ Fu and Y Yang and ZS Zhang and JY Wu, CHINESE PHYSICS B, 32, 046204 (2023). (DOI: 10.1088/1674-1056/aca7e7) (abstract)
Mechanisms during Strain Rate-Dependent Crack Propagation of Copper Nanowires Containing Edge Cracks, JJ Zhou and FK Xian and JC Shen, NANOMATERIALS, 13, 1231 (2023). (DOI: 10.3390/nano13071231) (abstract)
Coalescence and Break-Up Behaviors of Nanodroplets under AC Electric Field, FH Song and RF Chen and G Wang and J Fan and H Niu, MOLECULES, 28, 3064 (2023). (DOI: 10.3390/molecules28073064) (abstract)
Ion Separation Together with Water Purification via a New Type of Nanotube: A Molecular Dynamics Study, J Shi and X Zhou and P Jia and K Cai, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 6677 (2023). (DOI: 10.3390/ijms24076677) (abstract)
Initial Response of Pentaerythritol Tetranitrate (PETN) under the Coupling Effect of Preheating, Shock and Defect via the Molecular Dynamics Simulations with the Multiscale Shock Technique Method, YP Zhang and T Wang and YH He, MOLECULES, 28, 2911 (2023). (DOI: 10.3390/molecules28072911) (abstract)
Molecular Dynamics Study of Clathrate-like Ordering of Water in Supersaturated Methane Solution at Low Pressure, RV Belosludov and KV Gets and RK Zhdanov and YY Bozhko and VR Belosludov and LJ Chen and Y Kawazoe, MOLECULES, 28, 2960 (2023). (DOI: 10.3390/molecules28072960) (abstract)
Effect of Temperatures and Graphene on the Mechanical Properties of the Aluminum Matrix: A Molecular Dynamics Study, JT Huang and MW Li and JY Chen and Y Cheng and ZH Lai and J Hu and F Zhou and N Qu and Y Liu and JC Zhu, MATERIALS, 16, 2722 (2023). (DOI: 10.3390/ma16072722) (abstract)
Atomic-scale study of the nano-cutting deformation mechanism of nickel- based single crystal superalloy containing Cr, Co, and γ/γ', ZX Zhu and DL Luo and M Zheng and WH Chen and XC Wei and DF Qu and JJ Zhang and J Chen, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 300 (2023). (DOI: 10.1007/s00339-023-06582-5) (abstract)
Transportation and deformation of high-speed aluminum nanoparticles in inert gas with molecular dynamics study, ZQ Hu and JL Shao and PW Chen and R Liu, PHYSICS OF FLUIDS, 35, 042004 (2023). (DOI: 10.1063/5.0141084) (abstract)
Lithium Trapping and Irreversible Atomic-Scale Structure Evolution during Delithiation of Silicon Oxides as Lithium-Ion Battery Anodes, M Oupatam and P Untarabut and K Banlusan, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 170, 040514 (2023). (DOI: 10.1149/1945-7111/accb72) (abstract)
Electro-osmotic flow in different phosphorus nanochannels, SMK Manzoorolajdad and H Hamzehpour and J Sarabadani, PHYSICS OF FLUIDS, 35, 042006 (2023). (DOI: 10.1063/5.0142011) (abstract)
Entrance loss of capillary flow in narrow slit nanochannels, RF Zhou and ZL Qiu and CZ Sun and BF Bai, PHYSICS OF FLUIDS, 35, 042005 (2023). (DOI: 10.1063/5.0144696) (abstract)
A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy, S Paul and D Schwen and MP Short and K Momeni, MATERIALS, 16, 2825 (2023). (DOI: 10.3390/ma16072825) (abstract)
Atomistic Simulation of Flow-Induced Microphase Separation and Crystallization of an Entangled Polyethylene Melt Undergoing Uniaxial Elongational Flow and the Role of Kuhn Segment Extension, MHN Sefiddashti and BJ Edwards and B Khomami, POLYMERS, 15, 1831 (2023). (DOI: 10.3390/polym15081831) (abstract)
Evaluation of Various Shear-Thinning Models for Squalane Using Traction Measurements, TEHD and NEMD Simulations, T Neupert and D Bartel, LUBRICANTS, 11, 178 (2023). (DOI: 10.3390/lubricants11040178) (abstract)
Effects of Crack Formation on the Mechanical Properties of Bilayer Graphene: A Comparative Analysis, TT Yu and JY Li and ZQ Yang and HP Li and Q Peng and HK Tang, CRYSTALS, 13, 584 (2023). (DOI: 10.3390/cryst13040584) (abstract)
Impeded thermal transport in aperiodic BN/C nanotube superlattices due to phonon Anderson localization, LY Sun and FY Zhai and ZQ Cao and XY Huang and CS Guo and HY Wang and YX Ni, CHINESE PHYSICS B, 32, 056301 (2023). (DOI: 10.1088/1674-1056/acb9e7) (abstract)
Atomistic-Continuum Constitutive Modeling Connection for Gold Foams under Compression at High Strain Rates: The Dislocation Density Effect, MH Saffarini and GZ Voyiadjis, METALS, 13, 652 (2023). (DOI: 10.3390/met13040652) (abstract)
Impact of Ad Hoc Post-Processing Parameters on the Lubricant Viscosity Calculated with Equilibrium Molecular Dynamics Simulations, G Toraman and T Verstraelen and D Fauconnier, LUBRICANTS, 11, 183 (2023). (DOI: 10.3390/lubricants11040183) (abstract)
High-Accuracy Neural Network Interatomic Potential for Silicon Nitride, H Xu and ZY Li and ZF Zhang and S Liu and SN Shen and YZ Guo, NANOMATERIALS, 13, 1352 (2023). (DOI: 10.3390/nano13081352) (abstract)
Efficient Non-Destructive Detection of Interface Adhesion State by Interfacial Thermal Conductance: A Molecular Dynamics Study, JH Guo and NP Ma and JL Chen and N Wei, PROCESSES, 11, 1032 (2023). (DOI: 10.3390/pr11041032) (abstract)
Effect of Copper Segregation at Low-Angle Grain Boundaries on the Mechanisms of Plastic Relaxation in Nanocrystalline Aluminum: An Atomistic Study, V Krasnikov and A Mayer and P Bezborodova and M Gazizov, MATERIALS, 16, 3091 (2023). (DOI: 10.3390/ma16083091) (abstract)
Thermal Stability and CO Permeability of C4C1PyrNTf2/Pd(111) Model SCILLs: from UHV to Ambient Pressure, R Eschenbacher and S Trzeciak and C Schuschke and S Schötz and C Hohner and D Blaumeiser and D Zahn and T Retzer and J Libuda, TOPICS IN CATALYSIS, 66, 1202-1216 (2023). (DOI: 10.1007/s11244-023-01798-4) (abstract)
Change in NbC Precipitates during Cold Rolling of Nb-added IF Steel Sheet, K Okuda and K Yamamitsu and X Xu and G Miyamoto, TETSU TO HAGANE-JOURNAL OF THE IRON AND STEEL INSTITUTE OF JAPAN, 109, 323-332 (2023). (DOI: 10.2355/tetsutohagane.TETSU-2022-106) (abstract)
Atomistic Insights on Surface Quality Control via Annealing Process in AlGaN Thin Film Growth, Q Peng and ZW Ma and SX Cai and S Zhao and XJ Chen and Q Cao, NANOMATERIALS, 13, 1382 (2023). (DOI: 10.3390/nano13081382) (abstract)
Nanoporous Amorphous Carbon with Exceptional Ultra-High Strength, D Castillo-Castro and F Correa and E Aparicio and N Amigo and A Prada and J Figueroa and RI Gonzalez and E Bringa and FJ Valencia, NANOMATERIALS, 13, 1429 (2023). (DOI: 10.3390/nano13081429) (abstract)
Sulfolane-containing aqueous electrolyte solutions for producing efficient ampere-hour-level zinc metal battery pouch cells, Y Wang and TR Wang and SY Bu and JX Zhu and YB Wang and R Zhang and H Hong and WJ Zhang and J Fan and CY Zhi, NATURE COMMUNICATIONS, 14, 1828 (2023). (DOI: 10.1038/s41467-023-37524-7) (abstract)
The highest melting point material: Searched by Bayesian global optimization with deep potential molecular dynamics, YN Wang and B Wen and XJ Jiao and Y Li and L Chen and YJ Wang and FZ Dai, JOURNAL OF ADVANCED CERAMICS, 12, 803-814 (2023). (DOI: 10.26599/JAC.2023.9220721) (abstract)
Methane Diffusion Through Nanopore- Throat Geometry: A Molecular Dynamics Simulation Study, RX Sun and K Xu and TJ Huang and DX Zhang, SPE JOURNAL, 28, 819-830 (2023). (DOI: 10.2118/212289-PA) (abstract)
Some Interfacial Properties of Water and CO2/H2S at Quasireservoir Conditions: A Molecular Dynamics Study, K Ofori and CM Phan and A Barifcani and S Iglauer, SPE JOURNAL, 28, 783-795 (2023). (abstract)
Effect of crystalline phase on deformation behaviors of amorphous matrix in a metallic glass composite, L Zhang and JF Sun and HB Fan and ZL Ning and YJ Huang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 872, 144957 (2023). (DOI: 10.1016/j.msea.2023.144957) (abstract)
Interaction of divalent cations and amino acids in bulk water: Molecular simulations with neural network potentials, Q Zhang and T Zhu, CHINESE JOURNAL OF CHEMICAL PHYSICS, 36, 162-168 (2023). (DOI: 10.1063/1674-0068/cjcp2203037) (abstract)
Microstructure and Thermophysical Property Prediction for Chloride Composite Phase Change Materials: A Deep Potential Molecular Dynamics Study, YB Tao and CY Zhao and Y He, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 6852-6860 (2023). (DOI: 10.1021/acs.jpcc.2c08589) (abstract)
Water desalination through FAU zeolite studied by using molecular dynamics simulations, JS Song and L Liu and SY Cai, JOURNAL OF MOLECULAR LIQUIDS, 380, 121683 (2023). (DOI: 10.1016/j.molliq.2023.121683) (abstract)
High-Precision Prediction of Thermal Conductivity of Metals by Molecular Dynamics Simulation in Combination with Machine Learning Approach, Q Kong and Y Shibuta, MATERIALS TRANSACTIONS, 64, 1241-1249 (2023). (DOI: 10.2320/matertrans.MT-M2022204) (abstract)
Topological Data Analysis for Revealing the Structural Origin of Density Anomalies in Silica Glass, A Tirelli and K Nakano, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3302-3311 (2023). (DOI: 10.1021/acs.jpcb.2c09009) (abstract)
Lithium Ion Transport Environment by Molecular Vibrations in Ion- Conducting Glasses, H Yamada and K Ohara and S Hiroi and A Sakuda and K Ikeda and T Ohkubo and K Nakada and H Tsukasaki and H Nakajima and L Temleitner and L Pusztai and S Ariga and A Matsuo and J Ding and T Nakano and T Kimura and R Kobayashi and T Usuki and S Tahara and K Amezawa and Y Tateyama and S Mori and A Hayashi, ENERGY & ENVIRONMENTAL MATERIALS, e12612 (2023). (DOI: 10.1002/eem2.12612) (abstract)
Theoretical study of entropy-induced friction in graphene, Y Chen and YY Zhang and TC Chang and ZR Guo, THIN-WALLED STRUCTURES, 186, 110724 (2023). (DOI: 10.1016/j.tws.2023.110724) (abstract)
Disorder-order transition in multiprincipal element alloy: A free energy perspective, XS Wang and YJ Wang, PHYSICAL REVIEW MATERIALS, 7, 033606 (2023). (DOI: 10.1103/PhysRevMaterials.7.033606) (abstract)
An energy minimization strategy based on an improved nonlinear conjugate gradient method for accelerating the charged polymer dynamics simulation, H Lin and YW Shi and EL Shang and SY Dai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12290-12307 (2023). (DOI: 10.1039/d2cp05839a) (abstract)
Transfer or blockage: Unraveling the interaction between deformation twinning and grain boundary in tantalum under shock loading with molecular dynamics, ZC Meng and MM Yang and AH Feng and SJ Qu and F Zhao and L Yang and JH Yao and Y Yang and QB Fan and H Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 156, 118-128 (2023). (DOI: 10.1016/j.jmst.2023.01.039) (abstract)
Charge-optimized many-body interaction potential for AlN revisited to explore plasma-surface interactions, T Gergs and T Mussenbrock and J Trieschmann, SCIENTIFIC REPORTS, 13, 5287 (2023). (DOI: 10.1038/s41598-023-31862-8) (abstract)
The physicochemical properties of the CeF3 - FLiNaK molten mixture: an in silico study, D Zakiryanov, MOLECULAR SIMULATION, 49, 845-854 (2023). (DOI: 10.1080/08927022.2023.2193656) (abstract)
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Molecular simulation of confined ethaline-based deep eutectic solvents for separations of carbon dioxide from methane, JM Xu and FR Hung, AICHE JOURNAL, 69, e18093 (2023). (DOI: 10.1002/aic.18093) (abstract)
The Importance of Morphology on Ion Transport in Single-Ion, Comb- Branched Copolymer Electrolytes: Experiments and Simulations, S Kadulkar and ZW Brotherton and AL Lynch and G Pohlman and ZD Zhang and R Torres and A Manthiram and NA Lynd and TM Truskett and V Ganesan, MACROMOLECULES, 56, 2790-2800 (2023). (DOI: 10.1021/acs.macromol.2c02500) (abstract)
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Influence of short-range order on diffusion in multiprincipal element alloys from long-time atomistic simulations, B Xu and SH Ma and SS Huang and J Zhang and YX Xiong and HJ Fu and XP Xiang and SJ Zhao, PHYSICAL REVIEW MATERIALS, 7, 033605 (2023). (DOI: 10.1103/PhysRevMaterials.7.033605) (abstract)
Phage Display Screening as a Rational Approach to Design Additives for Selective Crystallization Control in Construction Systems, B Madeja and P Wilke and E Schreiner and R Konradi and J Scheck and J Bizzozero and L Nicoleau and E Wagner and M Rueckel and H Coelfen and M Kellermeier, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202210015) (abstract)
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Morphological evolution of irregularly shaped Au nanoparticles during the sintering process and their mechanical performance, YO Yildiz, COMPUTATIONAL PARTICLE MECHANICS, 10, 1659-1667 (2023). (DOI: 10.1007/s40571-023-00580-3) (abstract)
Machine learning transferable atomic forces for large systems from underconverged molecular fragments, M Herbold and J Behler, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12979-12989 (2023). (DOI: 10.1039/d2cp05976b) (abstract)
Tracking cubic ice at molecular resolution, XD Huang and LF Wang and KY Liu and L Liao and HC Sun and JL Wang and XZ Tian and Z Xu and WL Wang and L Liu and Y Jiang and J Chen and EE Wang and XD Bai, NATURE, 617, 86-+ (2023). (DOI: 10.1038/s41586-023-05864-5) (abstract)
A Monte Carlo code for the collisional evolution of porous aggregates (CPA), EN Millán and MB Planes and HM Urbassek and EM Bringa, ASTRONOMY & ASTROPHYSICS, 672, A50 (2023). (DOI: 10.1051/0004-6361/202243069) (abstract)
Improving interface quality for 1-cm2 all-perovskite tandem solar cells, R He and WH Wang and ZJ Yi and F Lang and C Chen and JC Luo and JW Zhu and J Thiesbrummel and S Shah and K Wei and Y Luo and CL Wang and HG Lai and H Huang and J Zhou and BS Zou and XX Yin and SQ Ren and X Hao and LL Wu and JQ Zhang and JB Zhang and M Stolterfoht and F Fu and WH Tang and DW Zhao, NATURE, 618, 80-+ (2023). (DOI: 10.1038/s41586-023-05992-y) (abstract)
Thermal conductivity across transition metal dichalcogenide bilayers, IFD Vries and H Osthues and NL Doltsinis, ISCIENCE, 26, 106447 (2023). (DOI: 10.1016/j.isci.2023.106447) (abstract)
Real-time visualisation of ion exchange in molecularly confined spaces where electric double layers overlap, U Ramach and J Lee and F Altmann and M Schussek and M Olgiati and J Dziadkowiec and LLE Mears and AT Celebi and DW Lee and M Valtiner, FARADAY DISCUSSIONS, 246, 487-507 (2023). (DOI: 10.1039/d3fd00038a) (abstract)
Disruption of energetic and dynamic base pairing cooperativity in DNA duplexes by an abasic site, B Ashwood and MS Jones and AL Ferguson and A Tokmakoff, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2219124120 (2023). (DOI: 10.1073/pnas.2219124120) (abstract)
Effects of X (X = H2S, SO2 and N2O) mole fractions on adsorption behavior and phase equilibrium properties of CO2 + X mixed gas hydrate, NR Sun and YJ Li and NX Qiu and JS Francisco and SY Du, JOURNAL OF MOLECULAR LIQUIDS, 380, 121661 (2023). (DOI: 10.1016/j.molliq.2023.121661) (abstract)
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Capillary Filling of Polymer Chains in Nanopores, JW Zhang and JY Lei and WZ Tian and GZ Zhang and G Floudas and JJ Zhou, MACROMOLECULES, 56, 2258-2267 (2023). (DOI: 10.1021/acs.macromol.2c02157) (abstract)
Programmable Transport of C60 by Straining Graphene Substrate, M Vaezi and HN Pishkenari and MR Ejtehadi, LANGMUIR, 39, 4483-4494 (2023). (DOI: 10.1021/acs.langmuir.3c00180) (abstract)
Factors controlling heteroepitaxial phase formation at intermetallic- Al3Sc/liquid interfaces, H Wilkinson and B Boyd and JM O'Connell and R Knox and AJ Rinehart and BS Majumdar and D Choudhuri, JOURNAL OF APPLIED PHYSICS, 133, 124902 (2023). (DOI: 10.1063/5.0142117) (abstract)
Synergistic lubrication of organic friction modifiers in boundary lubrication regime by molecular dynamics simulations, JQ Shi and H Li and Y Lu and L Sun and SF Xu and XL Fan, APPLIED SURFACE SCIENCE, 623, 157087 (2023). (DOI: 10.1016/j.apsusc.2023.157087) (abstract)
Experiment and Simulation Reveal Residue Details for How Target Binding Tunes Calmodulin?s Calcium-Binding Properties, J Nde and PZ Zhang and MN Waxham and MS Cheung, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2900-2908 (2023). (DOI: 10.1021/acs.jpcb.2c08734) (abstract)
Mechanistic Insights on Permeation of Water over Iron Cations in Nanoporous Silicon Oxide Films for Selective H2 and O2 Evolution, F Aydin and MFC Andrade and RS Stinson and A Zagalskaya and D Schwalbe- Koda and ZJ Chen and S Sharma and A Maiti and DV Esposito and S Ardo and TA Pham and T Ogitsu, ACS APPLIED MATERIALS & INTERFACES, 15, 17814-17824 (2023). (DOI: 10.1021/acsami.2c22865) (abstract)
Size-dependent shape characteristics of 2D crystal blisters, YF Rao and E Kim and ZH Dai and JL He and Y Li and NS Lu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 175, 105286 (2023). (DOI: 10.1016/j.jmps.2023.105286) (abstract)
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Simulating dielectric spectra: A demonstration of the direct electric field method and a new model for the nonlinear dielectric response, M Woodcox and A Mahata and A Hagerstrom and A Stelson and C Muzny and R Sundararaman and K Schwarz, JOURNAL OF CHEMICAL PHYSICS, 158, 124122 (2023). (DOI: 10.1063/5.0143425) (abstract)
Solvent effects determine the sign of the charges of maximum entropy and capacitance at silver electrodes, R Sundararaman and K Schwarz, JOURNAL OF CHEMICAL PHYSICS, 158, 121102 (2023). (DOI: 10.1063/5.0143307) (abstract)
Matrix transformation of lunar regolith and its use as a feedstock for additive manufacturing, NI Cool and S Perez-Beltran and JX Cheng and N Rivera-Gonzalez and D Bronner and EL Wang and U Zakira and M Farahbakhsh and KW Liu and JL Hsu and B Birgisson and S Banerjee, ISCIENCE, 26, 106382 (2023). (DOI: 10.1016/j.isci.2023.106382) (abstract)
Properties of Pluronic F68 and F127 micelles interacting furosemide from coarse-grained molecular simulations as validated by experiments, EA Dalgakiran and AD Ergin and G Kacar, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 666, 131352 (2023). (DOI: 10.1016/j.colsurfa.2023.131352) (abstract)
On the challenge of sampling multiple nucleation pathways: A case study of heterogeneous ice nucleation on FCC (211) surface, W Zhao and TS Li, JOURNAL OF CHEMICAL PHYSICS, 158, 124501 (2023). (DOI: 10.1063/5.0144712) (abstract)
Micro-mechanical insights into the stress transmission in strongly aggregating colloidal gel, YAG Man and DS Dagur and S Roy, JOURNAL OF CHEMICAL PHYSICS, 158, 124902 (2023). (DOI: 10.1063/5.0137851) (abstract)
Effect of surfactants on the elasticity of the liquid-liquid interface, S Kikuchi and H Watanabe, JOURNAL OF CHEMICAL PHYSICS, 158, 124901 (2023). (DOI: 10.1063/5.0138733) (abstract)
Innate dynamics and identity crisis of a metal surface unveiled by machine learning of atomic environments, M Cioni and D Polino and D Rapetti and L Pesce and M Delle Piane and GM Pavan, JOURNAL OF CHEMICAL PHYSICS, 158, 124701 (2023). (DOI: 10.1063/5.0139010) (abstract)
Self-ion irradiation effects on nanoindentation-induced plasticity of crystalline iron: A joint experimental and computational study, K Mulewska and F Rovaris and FJ Dominguez-Gutierrez and WY Huo and D Kalita and I Jozwik and S Papanikolaou and MJ Alava and L Kurpaska and J Jagielski, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 539, 55 (2023). (DOI: 10.1016/j.nimb.2023.03.004) (abstract)
Molecular dynamics study on the kinematic viscosity, density and structure of fuel blends containing n-decane and biofuel compound of ethyl decanoate or ethyl dodecanoate, XM Yang and Q Liu and YF Ma and JF Xie and BY Cao, JOURNAL OF MOLECULAR LIQUIDS, 379, 121680 (2023). (DOI: 10.1016/j.molliq.2023.121680) (abstract)
Research on CO2 capture by imidazolium and alkali metal salt hybrid ionic liquids, LY Wang and LS Li and YL Xu and Y Li and Y Wang and TX Chu, JOURNAL OF MOLECULAR LIQUIDS, 379, 121646 (2023). (DOI: 10.1016/j.molliq.2023.121646) (abstract)
Interplay Between Doping, Morphology, and Lattice Thermal Conductivity in PEDOT:PSS, PS Floris and C Melis and R Rurali, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202215125) (abstract)
Evolution, Stability, and Applicability of Surfactant Aggregates in Targeted Delivery, P Chowdhury and D Bhandary, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3001-3009 (2023). (DOI: 10.1021/acs.jpcb.2c08625) (abstract)
Thermal conductivity of 2D diamond superstructures in interlayer-bonded twisted bilayer graphene, A Mostafa and A Ramasubramaniam and D Maroudas, APPLIED PHYSICS LETTERS, 122, 133101 (2023). (DOI: 10.1063/5.0140769) (abstract)
Surface Ligands Dictate the Mechanical Properties of Inorganic Nanomaterials, SM Rehn and TM Gerrard-Anderson and Y Chen and P Wang and T Robertson and TP Senftle and MR Jones, ACS NANO, 17, 6698-6707 (2023). (DOI: 10.1021/acsnano.2c12497) (abstract)
Linear Catenanes in Channel Confinement, P Chiarantoni and C Micheletti, MACROMOLECULES, 56, 2736-2746 (2023). (DOI: 10.1021/acs.macromol.3c00249) (abstract)
Performance of supercapacitors containing graphene oxide and ionic liquids by molecular dynamics simulations, GFL Pereira and EE Fileti and LJA Siqueira, CARBON, 208, 102-110 (2023). (DOI: 10.1016/j.carbon.2023.03.016) (abstract)
Study on nanometer cutting mechanism of single crystal silicon at different temperatures, GG Ye and P Zhang and JS Zhang and Y Zhang and XG Huang, JOURNAL OF MANUFACTURING PROCESSES, 93, 275-286 (2023). (DOI: 10.1016/j.jmapro.2023.03.026) (abstract)
Understanding the efficient seawater desalination performance of carbon honeycomb via reverse osmosis, WL Liu and LB Yang and LY Feng and B Liu, COMPUTATIONAL MATERIALS SCIENCE, 223, 112130 (2023). (DOI: 10.1016/j.commatsci.2023.112130) (abstract)
Crack tip enhanced phase-field model for crack evolution in crystalline Ti6Al from concurrent crystal plasticity FE-molecular dynamics simulations, KA Nair and S Ghosh, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 100, 104983 (2023). (DOI: 10.1016/j.euromechsol.2023.104983) (abstract)
Enhancing thermal transport across diamond/graphene heterostructure interface, YL Liu and L Qiu and JL Liu and YH Feng, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 209, 124123 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124123) (abstract)
Development of three-dimensional GPU DEM code-benchmarking, validation, and application in mineral processing, A Mittal and N Mangadoddy and R Banerjee, COMPUTATIONAL PARTICLE MECHANICS, 10, 1533-1556 (2023). (DOI: 10.1007/s40571-023-00571-4) (abstract)
The evaluation of density and diffusion properties in hydrogen/oxygen mixture modelled by Lennard-Jones fluid, T Ijichi and SI Tsuda and T Tokumasu and H Nagashima, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2023.2192836) (abstract)
Machine Learning Understands Knotted Polymers, A Braghetto and S Kundu and M Baiesi and E Orlandini, MACROMOLECULES, 56, 2899-2909 (2023). (DOI: 10.1021/acs.macromol.2c02555) (abstract)
The influence of gadolinium concentration on the twin propagation rate in magnesium alloys, K Mathis and A Farkas and M Knapek and A Ostapovets and G Farkas and G Nemeth and P Harcuba and D Drozdenko, JOURNAL OF ALLOYS AND COMPOUNDS, 948, 169635 (2023). (DOI: 10.1016/j.jallcom.2023.169635) (abstract)
Vapor-Like Water in the NU-1000 Zr-MOF: A Molecular Level Understanding of Balanced Hydrophobicity in Humid Conditions, MC Oliver and SS Wang and LL Huang and M Kasule and Y Wu, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 6503-6514 (2023). (DOI: 10.1021/acs.jpcc.2c08695) (abstract)
Superionic effect and anisotropic texture in Earth's inner core driven by geomagnetic field, SC Sun and Y He and JY Yang and YF Lin and JF Li and DY Kim and HP Li and HK Mao, NATURE COMMUNICATIONS, 14, 1656 (2023). (DOI: 10.1038/s41467-023-37376-1) (abstract)
Atomistic simulations of enhanced irradiation resistance and defect properties in body-centered cubic W-V-Cr and W-Ta-V alloys, YL Li and DB Yang and WJ Qiang, JOURNAL OF ALLOYS AND COMPOUNDS, 948, 169744 (2023). (DOI: 10.1016/j.jallcom.2023.169744) (abstract)
Effects of pressure on microstructure evolution of liquid Fe-S-Bi alloy during rapid solidification: A molecular dynamics study, ZY Qi and FZ Wang and YJ Wang and YP Wang, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 121, 108456 (2023). (DOI: 10.1016/j.jmgm.2023.108456) (abstract)
Molecular simulations of adsorption of surfactant micelles on partially and fully covered iron surfaces, AF Qadikolae and S Sharma, JOURNAL OF MOLECULAR LIQUIDS, 379, 121685 (2023). (DOI: 10.1016/j.molliq.2023.121685) (abstract)
Molecular dynamics predictions of transport properties for carbon dioxide hydrates under pre-nucleation conditions using TIP4P/Ice water and EPM2, TraPPE, and Zhang carbon dioxide potentials, A Guerra and S Mathews and JT Su and M Maric and P Servio and AD Rey, JOURNAL OF MOLECULAR LIQUIDS, 379, 121674 (2023). (DOI: 10.1016/j.molliq.2023.121674) (abstract)
Revisiting the Mechanisms of Charge Transport in Solutions of Redox- Active Molecules Using Computer Simulations: When and Why Do Analytical Theories Fail?, YAP Sirkin and M Tagliazucchi, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2968-2978 (2023). (DOI: 10.1021/acs.jpcb.2c06956) (abstract)
Atomistic study on crystal orientation-dependent crack propagation and resultant microstructure anisotropy in NiTi alloys, GQ Xie and F Wang and X Lai and ZP Xu and XG Zeng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 250, 108320 (2023). (DOI: 10.1016/j.ijmecsci.2023.108320) (abstract)
Accelerating water evaporation from salty droplets on polar substrate: a molecular dynamics study, YF Huang and YZ Liang and S Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 10894-10898 (2023). (DOI: 10.1039/d2cp05910j) (abstract)
Phase transition in yttrium under shock compression by atomistic simulations, BB Liu and YC Chen and L Guo and XF Li and K Wang and HQ Deng and Z Tian and WY Hu and SF Xiao and DW Yuan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 250, 108330 (2023). (DOI: 10.1016/j.ijmecsci.2023.108330) (abstract)
Temperature dependence of magnetic anisotropy and magnetoelasticity from classical spin-lattice calculations, S Nikolov and P Nieves and AP Thompson and MA Wood and J Tranchida, PHYSICAL REVIEW B, 107, 094426 (2023). (DOI: 10.1103/PhysRevB.107.094426) (abstract)
Droplet-particle collision dynamics: A molecular dynamics simulation, LX Zhan and H Chen and H Zhou and JW Chen and H Wu and LJ Yang, POWDER TECHNOLOGY, 422, 118456 (2023). (DOI: 10.1016/j.powtec.2023.118456) (abstract)
Misorientation and Temperature Dependence of Small Angle Twist Grain Boundaries in Silicon: Atomistic Simulation of Directional Growth, W Wan and ZP Sun and ZK Xiong and CX Tang, CRYSTAL GROWTH & DESIGN, 23, 2893-2904 (2023). (DOI: 10.1021/acs.cgd.3c00056) (abstract)
Nanoscale friction of biomimetic hair surfaces, E Weiand and JP Ewen and Y Roiter and PH Koenig and SH Page and F Rodriguez-Ropero and S Angioletti-Uberti and D Dini, NANOSCALE, 15, 7086-7104 (2023). (DOI: 10.1039/d2nr05545g) (abstract)
Finite-Temperature Mechanical Properties of Organic Molecular Crystals from Classical Molecular Simulation, M Brunsteiner and S Nilsson-Lil and LM Morgan and A Davis and A Paudel, CRYSTAL GROWTH & DESIGN, 23, 2155-2168 (2023). (DOI: 10.1021/acs.cgd.2c01187) (abstract)
Atomic-scale deformation mechanisms of nano-polycrystalline Cu/Al layered composites: a molecular dynamics simulation, XQ Bian and AQ Wang and JP Xie and P Liu and ZP Mao and Y Chen and ZW Liu and Y Gao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 1177-1189 (2023). (DOI: 10.1016/j.jmrt.2023.03.067) (abstract)
Theoretical and computational analysis of the electrophoretic polymer mobility inversion induced by charge correlations, X Yang and S Buyukdagli and A Scacchi and M Sammalkorpi and T Ala-Nissila, PHYSICAL REVIEW E, 107, 034503 (2023). (DOI: 10.1103/PhysRevE.107.034503) (abstract)
Evaluating the transferability of machine-learned force fields for material property modeling, S Mohanty and S Yoo and K Kang and W Cai, COMPUTER PHYSICS COMMUNICATIONS, 288, 108723 (2023). (DOI: 10.1016/j.cpc.2023.108723) (abstract)
An Atomistic Model of Field-Induced Resistive Switching in Valence Change Memory, M Kaniselvan and M Luisier and M Mladenovic, ACS NANO, 17, 8281-8292 (2023). (DOI: 10.1021/acsnano.2c12575) (abstract)
Ion Exchange Induced Efficient N-Type Thermoelectrics in Solid-State, Y Zhou and CL Yao and XX Lin and J Oh and JJ Tian and WZ Yang and YJ He and YH Ma and K Yang and B Ai and K Sun and ZP Fu and YL Lu and F Li and CD Yang and SS Chen, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202214563) (abstract)
A defect formation mechanism induced by structural reconstruction of a well-known silicon grain boundary., YS Xie and K Shibata and T Mizoguchi, ACTA MATERIALIA, 250, 118827 (2023). (DOI: 10.1016/j.actamat.2023.118827) (abstract)
How fast do defects migrate in halide perovskites: insights from on- the-fly machine-learned force fields, M Pols and V Brouwers and S Calero and SX Tao, CHEMICAL COMMUNICATIONS, 59, 4660-4663 (2023). (DOI: 10.1039/d3cc00953j) (abstract)
Radiation-induced segregation at grain boundaries of alloy 800H: Experimentally-informed atomistic simulations, C Dai and Q Wang and A Prudil and WJ Li and L Walters, JOURNAL OF NUCLEAR MATERIALS, 579, 154395 (2023). (DOI: 10.1016/j.jnucmat.2023.154395) (abstract)
Molecular Simulations in Macromolecular Science, D Xu and HX Wan and XR Yao and J Li and LT Yan, CHINESE JOURNAL OF POLYMER SCIENCE (2023). (DOI: 10.1007/s10118-023-2968-5) (abstract)
Molecular Scale Simulations of Coating Palmitic Acid Molecules on Aluminum Surface, Y Liu and RC Sun and PA Liu and JT Xu, NANO, 18, 2250102 (2023). (DOI: 10.1142/S1793292022501028) (abstract)
Influence of V and Al in enhancing the strength and ductility of Co- rich high-entropy alloys, JF Zou and RK Nutor and QP Cao and XD Wang and SQ Ding and DX Zhang and ZW Dai and JZ Jiang, JOURNAL OF ALLOYS AND COMPOUNDS, 948, 169745 (2023). (DOI: 10.1016/j.jallcom.2023.169745) (abstract)
New approaches to study of mismatched interfaces structure on low-index surfaces by molecular dynamics simulation, A Hassani and A Khmich and A Hasnaoui, APPLIED SURFACE SCIENCE, 623, 157072 (2023). (DOI: 10.1016/j.apsusc.2023.157072) (abstract)
The study on the dielectric properties of structural changes of surfactant aqueous solution by molecular dynamics simulation, X Chen and W Chen and XR Zhang and DJ Cheng and Y Ren, JOURNAL OF MOLECULAR LIQUIDS, 379, 121622 (2023). (DOI: 10.1016/j.molliq.2023.121622) (abstract)
Data-Driven Design of High-Performance Graphene-Based Seawater Desalination Membranes, K Meng and YT Niu and XY Zhao and YN Zhang and Y Zhao and XH Yu and J Rong and HY Hou, ACS APPLIED NANO MATERIALS, 6, 5889-5900 (2023). (DOI: 10.1021/acsanm.3c00256) (abstract)
Magnetization relaxation dynamics in polydisperse ferrofluids, AO Ivanov and PJ Camp, PHYSICAL REVIEW E, 107, 034604 (2023). (DOI: 10.1103/PhysRevE.107.034604) (abstract)
Dislocation density transients and saturation in irradiated zirconium, AR Warwick and R Thomas and M Boleininger and Ö Kot and G Zilahi and G Ribárik and Z Hegedues and U Lienert and T Ungar and C Race and M Preuss and P Frankel and SL Dudarev, INTERNATIONAL JOURNAL OF PLASTICITY, 164, 103590 (2023). (DOI: 10.1016/j.ijplas.2023.103590) (abstract)
The molecular dynamics description of electric field effect on nano- pumping performance of boron-nitride nanotube (BNNT) in the presence of vacancy defect, XY Zhou and A' Alizadeh and B Abd Alreda and F Fathdal and JK Abbas and HJ Albazoni and M Shamsborhan and N Nasajpour-Esfahani and M Hekmatifar, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 666, 131322 (2023). (DOI: 10.1016/j.colsurfa.2023.131322) (abstract)
Nanotwin stability in alloyed copper under ambient and cryo-temperature dependent deformation states, J Robinson and A Verma and ER Homer and GB Thompson, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 871, 144866 (2023). (DOI: 10.1016/j.msea.2023.144866) (abstract)
Exploring the basal/prismatic slip transfer at grain boundaries in magnesium: A molecular dynamic simulation, ST Oyinboa and S Singhanekab and R Matsumoto, VACUUM, 212, 111995 (2023). (DOI: 10.1016/j.vacuum.2023.111995) (abstract)
Mechanically Robust and Self-Healing Elastomers Based on Dynamic Oxime- Carbamate Bonds: A Combined Experiment and All-Atom Simulation Study, JW He and QH Chen and JJ Qu and S Li and Y Wei and LQ Zhang and SK Hu and AC Feng and J Liu, ACS APPLIED POLYMER MATERIALS, 5, 3161-3172 (2023). (DOI: 10.1021/acsapm.3c00339) (abstract)
Grain size responsive uniaxial tensile behavior of polycrystalline nanocopper under different temperatures and strain rates, R Kumar and MK Gupta and SK Rai and V Panwar, MULTIDISCIPLINE MODELING IN MATERIALS AND STRUCTURES, 19, 507-521 (2023). (DOI: 10.1108/MMMS-09-2022-0187) (abstract)
Microphase behaviors and shear moduli of double-network gels: The effect of crosslinking constraints and chain uncrossability, JR Zhang and DD Yan and SH Qi, JOURNAL OF CHEMICAL PHYSICS, 158, 114906 (2023). (DOI: 10.1063/5.0141221) (abstract)
Stress-stress correlations reveal force chains in gels, HA Vinutha and FDD Ruiz and XM Mao and B Chakraborty and E Del Gado, JOURNAL OF CHEMICAL PHYSICS, 158, 114104 (2023). (DOI: 10.1063/5.0131473) (abstract)
Machine learned interatomic potential for dispersion strengthened plasma facing components, EL Sikorski and MA Cusentino and MJ McCarthy and J Tranchida and MA Wood and AP Thompson, JOURNAL OF CHEMICAL PHYSICS, 158, 114101 (2023). (DOI: 10.1063/5.0135269) (abstract)
The conformational phase diagram of neutral polymers in the presence of attractive crowders, H Garg and R Rajesh and S Vemparala, JOURNAL OF CHEMICAL PHYSICS, 158, 114903 (2023). (DOI: 10.1063/5.0140721) (abstract)
Effect of surfactants on SARS-CoV-2: Molecular dynamics simulations, M Domingo and J Faraudo, JOURNAL OF CHEMICAL PHYSICS, 158, 114107 (2023). (DOI: 10.1063/5.0135251) (abstract)
Molecular dynamics study on the role of hydrogen bonds and interfacial heat transfer between diverse silica surfaces and organic liquids, HY Sun and D Surblys and H Matsubara and T Ohara, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 208, 124091 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124091) (abstract)
Phonon thermal transport in polycrystalline graphene:Effects of grain, vacancy and strain, ZQ Yang and RP Wang and HP Li and HK Tang and K Han, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 209, 124057 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124057) (abstract)
Effects of h-BN additives on tensile mechanical behavior of Fe matrix: A molecular dynamics study, MG Wang and FZ Wang and JC Zhang and HB Wang and YP Wang and H Wu, COMPUTATIONAL MATERIALS SCIENCE, 223, 112136 (2023). (DOI: 10.1016/j.commatsci.2023.112136) (abstract)
An exploration of efficiency of proposed drug delivery system including BNNT, C48N12, and TMZ in treating of glioblastoma through classical molecular dynamics, S Ghazarian and Z Kalantar and SM Hashemianzadeh, JOURNAL OF MOLECULAR LIQUIDS, 379, 121625 (2023). (DOI: 10.1016/j.molliq.2023.121625) (abstract)
Exploring the potential of MXene nanoslit for water desalination through molecular dynamics simulations, XY Ma and XH Zhu and CX Huang and J Fan, DESALINATION, 556, 116560 (2023). (DOI: 10.1016/j.desal.2023.116560) (abstract)
Rediscovering the intrinsic mechanical properties of bulk nanocrystalline indium arsenide, SQ Li and JW Zhang and SX Guan and RA Guo and DW He, NANOSCALE, 15, 7517-7525 (2023). (DOI: 10.1039/d3nr00174a) (abstract)
Model reduction for molecular diffusion in nanoporous media, GA González and RA Fritz and YJ Colón and F Herrera, PHYSICAL REVIEW MATERIALS, 7, 036001 (2023). (DOI: 10.1103/PhysRevMaterials.7.036001) (abstract)
Inhibition of voltage-gated sodium ion channel by corannulene and computational inversion blockage underlying mechanisms, X Zuo and HQ Yin and XY Li and ZZ Jia and YL Wang and Z Yang and XZ Feng, BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 656, 70-77 (2023). (DOI: 10.1016/j.bbrc.2023.03.042) (abstract)
On the exploration of the melting behavior of metallic compounds and solid solutions via multiple classical molecular dynamics approaches: application to Al-based systems, C Rincent and JR Castillo- Sánchez and AE Gheribi and JP Harvey, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 10866-10884 (2023). (DOI: 10.1039/d3cp00912b) (abstract)
Dislocation plasticity in equiatomic NiCoCr alloys: Effect of short- range order, AH Naghdi and K Karimi and AE Poisvert and A Esfandiarpour and R Alvarez and P Sobkowicz and M Alava and S Papanikolaou, PHYSICAL REVIEW B, 107, 094109 (2023). (DOI: 10.1103/PhysRevB.107.094109) (abstract)
Laser shock peening strengthens additively manufactured high-entropy alloy through novel surface grain rotation, YJ Bai and GJ Lyu and YJ Wang and TY Chen and K Zhang and BC Wei, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 871, 144886 (2023). (DOI: 10.1016/j.msea.2023.144886) (abstract)
Effect of graphene substrate on melting of Cu nanoparticles, YK Peng and Z Tian and Q Zheng and Q Xie and TH Gao, PHYSICA B-CONDENSED MATTER, 657, 414817 (2023). (DOI: 10.1016/j.physb.2023.414817) (abstract)
Electronic properties of twisted bilayer graphene suspended and encapsulated with hexagonal boron nitride, M Long and Z Zhan and PA Pantaleón and JA Silva-Guillén and F Guinea and SJ Yuan, PHYSICAL REVIEW B, 107, 115140 (2023). (DOI: 10.1103/PhysRevB.107.115140) (abstract)
Modeling of surface phenomena of liquid Al-Ni alloys using molecular dynamics, H Juarez and E Yousefi and A Kunwar and YQ Sun and MX Guo and N Moelans and D Seveno, SCIENTIFIC REPORTS, 13, 4642 (2023). (DOI: 10.1038/s41598-023-31844-w) (abstract)
Effect of silver nanoparticle volume fraction on thermal conductivity, specific heat and viscosity of ethylene glycol base silver nanofluid: A molecular dynamics investigation, S Sarkar and NK Ghosh, JOURNAL OF MOLECULAR LIQUIDS, 378, 121635 (2023). (DOI: 10.1016/j.molliq.2023.121635) (abstract)
Structural transformation and micro-phase separation of CaO-P2O5-SiO2 system under compression, NV Hong, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 178, 111336 (2023). (DOI: 10.1016/j.jpcs.2023.111336) (abstract)
Development of an interatomic potential for mixed uranium-americium oxides and application to the determination of the structural and thermodynamic properties of (U,Am)O2 with americium contents below 50%, B Labonne and S Orlat and M Bertolus, JOURNAL OF NUCLEAR MATERIALS, 579, 154390 (2023). (DOI: 10.1016/j.jnucmat.2023.154390) (abstract)
How surface roughness affects the interparticle interactions at a liquid interface, AN Kato and YJ Jiang and W Chen and R Seto and T Li, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 641, 492-498 (2023). (DOI: 10.1016/j.jcis.2023.03.041) (abstract)
Shock compression and spall damage of dendritic high-entropy alloy CoCrFeNiCu, L Li and XY Liu and J Xu and S Hu and Y Cai and L Lu and J Cheng and Y Tang and C Li and N Zhang and S Luo, JOURNAL OF ALLOYS AND COMPOUNDS, 947, 169650 (2023). (DOI: 10.1016/j.jallcom.2023.169650) (abstract)
Multi-scale modeling of gas solubility in semi-crystalline polymers: bridging Molecular Dynamics with Lattice Fluid Theory, O Atiq and E Ricci and MG Baschetti and MG De Angelis, FLUID PHASE EQUILIBRIA, 570, 113798 (2023). (DOI: 10.1016/j.fluid.2023.113798) (abstract)
Molecular design of a highly matched and bonded interface achieves enhanced thermal boundary conductance, ST Wang and LL Ren and M Han and W Zhou and CY Wong and X Bai and R Sun and XL Zeng, NANOSCALE, 15, 8706-8715 (2023). (DOI: 10.1039/d3nr00627a) (abstract)
Adsorption Studies at the Graphene Oxide-Liquid Interface: A Molecular Dynamics Study, VS Don and L Kim and R David and JA Nauman and R Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 5920-5930 (2023). (DOI: 10.1021/acs.jpcc.2c07080) (abstract)
High-throughput manufacturing of epitaxial membranes from a single wafer by 2D materials-based layer transfer process, H Kim and YP Liu and KY Lu and CS Chang and D Sung and M Akl and K Qiao and KS Kim and BI Park and ML Zhu and JM Suh and J Kim and J Jeong and Y Baek and YJ Ji and S Kang and S Lee and NM Han and C Kim and C Choi and XY Zhang and HK Choi and YM Zhang and HZ Wang and LP Kong and NN Afeefah and MNM Ansari and J Park and K Lee and GY Yeom and S Kim and J Hwang and J Kong and SH Bae and YF Shi and S Hong and W Kong and J Kim, NATURE NANOTECHNOLOGY, 18, 464-+ (2023). (DOI: 10.1038/s41565-023-01340-3) (abstract)
Orientation-dependent ductility and deformation mechanisms in body- centered cubic molybdenum nanocrystals, HY Peng and YX Hou and H Zheng and LG Zhao and Y Zhang and WW Meng and T Liu and PL Zhao and SF Jia and JB Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 154, 107-113 (2023). (DOI: 10.1016/j.jmst.2022.12.062) (abstract)
Selective adsorption and transport of CO2-CH4 mixture under nano-confinement, J Wu and LM Shen and PY Huang and YX Gan, ENERGY, 273, 127224 (2023). (DOI: 10.1016/j.energy.2023.127224) (abstract)
Impact of oxygen and nitrogen-containing species on performance of NO removal by coal pyrolysis gas, ZZ Bai and XZ Jiang and KH Luo, PROCESS SAFETY AND ENVIRONMENTAL PROTECTION, 173, 229-236 (2023). (DOI: 10.1016/j.psep.2023.03.007) (abstract)
Tailored rigid-flexible interphase of M40X composites via block copolymers: A combined method of experimental analysis and molecular dynamic simulation, PW Yang and YH Sun and G Li and XP Yang and XB Zuo, COMPOSITES PART B-ENGINEERING, 257, 110674 (2023). (DOI: 10.1016/j.compositesb.2023.110674) (abstract)
Monte Carlo simulations of ion channeling in the presence of dislocation loops: New development in the McChasy code, P Józwik and A Caçador and K Lorenz and R Ratajczak and C Mieszczynsk, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 538, 198-204 (2023). (DOI: 10.1016/j.nimb.2023.03.002) (abstract)
Atomic diffusion, segregation, and grain boundary migration in nickel- based alloys from molecular dynamics simulations, P Simonnin and DK Schreiber and BP Uberuaga and KM Rosso, MATERIALS TODAY COMMUNICATIONS, 35, 105768 (2023). (DOI: 10.1016/j.mtcomm.2023.105768) (abstract)
Nonreciprocal forces enable cold-to-hot heat transfer between nanoparticles, SAM Loos and S Arabha and A Rajabpour and A Hassanali and É Roldán, SCIENTIFIC REPORTS, 13, 4517 (2023). (DOI: 10.1038/s41598-023-31583-y) (abstract)
Insight into Biophysicochemical Principles of Biopolymers through Simulation and Theory, HX Wan and D Xu and XW Dong and K Yang and LT Yan, CHINESE JOURNAL OF POLYMER SCIENCE, 41, 1342-1354 (2023). (DOI: 10.1007/s10118-023-2954-y) (abstract)
Controlled stretching and splitting behaviors of nanodroplets by designing surface wettability patterns, YS Wen and YS Liu, CHEMICAL ENGINEERING SCIENCE, 273, 118635 (2023). (DOI: 10.1016/j.ces.2023.118635) (abstract)
Cation-controlled permeation of charged polymers through nanocapillaries, F Faraji and M Neek-Amal and EC Neyts and FM Peeters, PHYSICAL REVIEW E, 107, 034501 (2023). (DOI: 10.1103/PhysRevE.107.034501) (abstract)
On the origins of backscattered solar wind energetic neutral hydrogen from the Moon and Mercury, F Leblanc and R Deborde and D Tramontina and E Bringa and JY Chaufray and S Aizawa and R Modolo and L Morrissey and A Woodson and S Verkercke and C Dukes, PLANETARY AND SPACE SCIENCE, 229, 105660 (2023). (DOI: 10.1016/j.pss.2023.105660) (abstract)
Atomistic insights into the inhomogeneous nature of solute segregation to grain boundaries in magnesium, RS Pei and ZC Xie and SB Yi and S Korte-Kerzel and J Guénolé and T Al-Samman, SCRIPTA MATERIALIA, 230, 115432 (2023). (DOI: 10.1016/j.scriptamat.2023.115432) (abstract)
Thermodiffusion of CO2 in Water by Nonequilibrium Molecular Dynamics Simulations, FM Coelho and LFM Franco and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2749-2760 (2023). (DOI: 10.1021/acs.jpcb.2c08260) (abstract)
Diffusion bonding of high entropy alloy and stainless steel at a relative lower temperature via surface nano-crystallization treatment, HT Gao and GQ He and Q Li and YE Li and W Hu and SJ Zhou and FM Liu and JL Yi and YP Zhang and ZH Cai and S Ogata and LJ Qiao and L Gao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 475-487 (2023). (DOI: 10.1016/j.jmrt.2023.03.026) (abstract)
The patterned assembly and stepwise Vps4-mediated disassembly of composite ESCRT-III polymers drives archaeal cell division, F Hurtig and TCQ Burgers and A Cezanne and XY Jiang and FN Mol and J Traparic and AA Pulschen and T Nierhaus and G Tarrason-Risa and L Harker-Kirschneck and J Lowe and A Saric and R Vlijm and B Baum, SCIENCE ADVANCES, 9, eade5224 (2023). (DOI: 10.1126/sciadv.ade5224) (abstract)
Untra-fine-grained equiatomic CoCrNi medium entropy alloys with high density stacking faults and strengthening mechanisms, R Yang and LJ Yang and TM Wang and QH Wang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 870, 144880 (2023). (DOI: 10.1016/j.msea.2023.144880) (abstract)
Feasibility study on the use of single crystal silicon carbide as a tool material, BB Meng and T Chen and L Zhang and C Fan, MATERIALS TODAY COMMUNICATIONS, 35, 105824 (2023). (DOI: 10.1016/j.mtcomm.2023.105824) (abstract)
Concurrent Characterization of Surface Diffusion and Intermixing of Ge on Si: A Classical Molecular Dynamics Study, L Martín-Encinar and LA Marqués and I Santos and P López and L Pelaz, ADVANCED THEORY AND SIMULATIONS, 6 (2023). (DOI: 10.1002/adts.202200848) (abstract)
Ultrafast hole relaxation dynamics in quantum dots revealed by two- dimensional electronic spectroscopy, PJ Brosseau and JJ Geuchies and D Jasrasaria and AJ Houtepen and E Rabani and P Kambhampati, COMMUNICATIONS PHYSICS, 6, 48 (2023). (DOI: 10.1038/s42005-023-01169-1) (abstract)
Thermodynamic analysis of the interaction between metal vacancies and hydrogen in bulk Cu, V Fotopoulos and R Grau-Crespo and AL Shluger, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 9168-9175 (2023). (DOI: 10.1039/d3cp00085k) (abstract)
Regulated Thermal Boundary Conductance between Copper and Diamond through Nanoscale Interfacial Rough Structures, ZY Wang and FY Sun and ZH Liu and LB Zheng and DZ Wang and YH Feng, ACS APPLIED MATERIALS & INTERFACES, 15, 16162-16176 (2023). (DOI: 10.1021/acsami.2c21514) (abstract)
Interfacial Features Govern Nanoscale Jumping Droplets, K Montazeri and PH Cao and Y Won, LANGMUIR, 39, 4317-4325 (2023). (DOI: 10.1021/acs.langmuir.2c03313) (abstract)
Mechanical behavior and microstructure evolution of Al/AlCu alloy interface, B Li and ZY Zhang and XL Zhou and Y Jie and MM Liu, JOURNAL OF MATERIALS SCIENCE, 58, 5489-5502 (2023). (DOI: 10.1007/s10853-023-08200-4) (abstract)
Reactive Bimetallic Nanostructures Based on Triply Periodic Minimal Surfaces: A Molecular Dynamics Study toward the Limits of Performance, RNL Terrett and TJ Frankcombe, ACS APPLIED MATERIALS & INTERFACES, 15, 21364-21374 (2023). (DOI: 10.1021/acsami.2c22241) (abstract)
Molecular dynamics simulations of CaCl2-NaCl molten salt based on the machine learning potentials, Y Xie and M Bu and GM Zou and Y Zhang and GM Lu, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 254, 112275 (2023). (DOI: 10.1016/j.solmat.2023.112275) (abstract)
Elemental zoning enhances mass transport in zeolite catalysts for methanol to hydrocarbons, TT Le and W Qin and A Agarwal and N Nikolopoulos and DL Fu and MD Patton and C Weiland and SR Bare and JC Palmer and BM Weckhuysen and JD Rimer, NATURE CATALYSIS, 6, 254-+ (2023). (DOI: 10.1038/s41929-023-00927-2) (abstract)
Ab Initio Melting Temperatures of Bcc and Hcp Iron Under the Earth's Inner Core Condition, Y Sun and MI Mendelev and F Zhang and X Liu and B Da and CZ Wang and RM Wentzcovitch and KM Ho, GEOPHYSICAL RESEARCH LETTERS, 50, e2022GL102447 (2023). (DOI: 10.1029/2022GL102447) (abstract)
Origin of enhanced zone lines in field evaporation maps, JYW Qi and C Oberdorfer and EA Marquis and W Windl, SCRIPTA MATERIALIA, 230, 115406 (2023). (DOI: 10.1016/j.scriptamat.2023.115406) (abstract)
Heterostrain and temperature-tuned twist between graphene/h-BN bilayers, X Yang and B Zhang, SCIENTIFIC REPORTS, 13, 4364 (2023). (DOI: 10.1038/s41598-023-31233-3) (abstract)
Surface polarization enhances ionic transport and correlations in electrolyte solutions nanoconfined by conductors, F Jiménez-Angeles and A Ehlen and MO de la Cruz, FARADAY DISCUSSIONS, 246, 576-591 (2023). (DOI: 10.1039/d3fd00028a) (abstract)
Comparison of the different distribution functions in Gd-doped ceria system by molecular dynamics simulations, S Vives and D Ramel and C Meunier, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 105902 (2023). (DOI: 10.1088/1361-648X/acadc7) (abstract)
Templated Crystallization of Glycine Homopeptides: Experimental and Computational Developments, V Verma and H Mitchell and E Errington and MX Guo and JYY Heng, CHEMICAL ENGINEERING & TECHNOLOGY, 46, 1271-1278 (2023). (DOI: 10.1002/ceat.202200575) (abstract)
Sequence-to-Sequence Change-Point Detection in Single-Particle Trajectories via Recurrent Neural Network for Measuring Self-Diffusion, Q Martinez and C Chen and J Xia and H Bahai, TRANSPORT IN POROUS MEDIA, 147, 679-701 (2023). (DOI: 10.1007/s11242-023-01923-7) (abstract)
Effects of oxidizers on the ignition and combustion characteristics of aluminum nanoparticles, YT Zhou and BL Shi and QZ Chu and LJ Liao, COMPUTATIONAL MATERIALS SCIENCE, 223, 112116 (2023). (DOI: 10.1016/j.commatsci.2023.112116) (abstract)
Two-dimensional borocarbonitrides nanosheets engineered sulfonated polyether sulfone microspheres as highly efficient and photothermally recyclable adsorbents for hemoperfusion, RY Weng and LZ Zhang and YH Cao and ZH Wang and CC Zhao and JM Wang and CS Zhao, CHEMICAL ENGINEERING JOURNAL, 463, 142365 (2023). (DOI: 10.1016/j.cej.2023.142365) (abstract)
United atom and coarse grained models for crosslinked polydimethylsiloxane with applications to the rheology of silicone fluids, A Khot and RK Lindsey and JP Lewicki and A Maiti and N Goldman and MP Kroonblawd, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 9669-9684 (2023). (DOI: 10.1039/d2cp04920a) (abstract)
Do Machine-Learning Atomic Descriptors and Order Parameters Tell the Same The Case of Liquid Water, ED Donkor and A Laio and A Hassanali, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4596-4605 (2023). (DOI: 10.1021/acs.jctc.2c01205) (abstract)
Kinetics and Mechanisms of Pressure-Induced Ice Amorphization and Polyamorphic Transitions in a Machine-Learned Coarse-Grained Water Model, D Dhabal and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2847-2862 (2023). (DOI: 10.1021/acs.jpcb.3c00434) (abstract)
Charge Transport in Water-NaCl Electrolytes with Molecular Dynamics Simulations, O Gullbrekken and IT Roe and SM Selbach and SK Schnell, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2729-2738 (2023). (DOI: 10.1021/acs.jpcb.2c08047) (abstract)
Irradiation-accelerated corrosion/oxidation of the Cr coating prepared by arc-ion plating, J Wang and WJ Gong and H Chen and RQ Zhang and ZDD Ma and Y Zou and Y Feng and CY Zhan and JJ Yang, NUCLEAR ENGINEERING AND DESIGN, 406, 112252 (2023). (DOI: 10.1016/j.nucengdes.2023.112252) (abstract)
Diffraction and transmission antiresonances of lattice waves in sparse two-dimensional arrays of defect atoms, YA Kosevich and AN Darinskii and IA Strelnikov, JOURNAL OF SOUND AND VIBRATION, 553, 117663 (2023). (DOI: 10.1016/j.jsv.2023.117663) (abstract)
Molecular dynamics study of grain boundary and radiation effects on tritium population and diffusion in zirconium, ME Foster and X Zhou, JOURNAL OF NUCLEAR MATERIALS, 578, 154376 (2023). (DOI: 10.1016/j.jnucmat.2023.154376) (abstract)
Chemical inhomogeneity inhibits grain boundary fracture: A comparative study in CrCoNi medium entropy alloy, FH Cao and Y Chen and HY Wang and LH Dai, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 153, 228-241 (2023). (DOI: 10.1016/j.jmst.2023.02.002) (abstract)
Surface modification strategy for controlling wettability and ionic diffusion behaviors of calcium silicate hydrate, G Li and A Akbar and LW Zhang and F Rosei and KM Liew, APPLIED SURFACE SCIENCE, 622, 156993 (2023). (DOI: 10.1016/j.apsusc.2023.156993) (abstract)
Block-movement-based calibration of a discrete element model for fine, cohesive powders, T Kronlachner and S Pirker and T Lichtenegger, POWDER TECHNOLOGY, 421, 118411 (2023). (DOI: 10.1016/j.powtec.2023.118411) (abstract)
Hydrogen distribution between the Earth?s inner and outer core, L Yuan and G Steinle-Neumann, EARTH AND PLANETARY SCIENCE LETTERS, 609, 118084 (2023). (DOI: 10.1016/j.epsl.2023.118084) (abstract)
Quantum-mechanics-based molecular dynamics simulations of the structure and performance of sulfur-enriched Li3PS4 cathodes, SI Morozov and BV Merinov and T Das and SV Zybin and MY Yang and WA Goddard, CELL REPORTS PHYSICAL SCIENCE, 4, 101326 (2023). (DOI: 10.1016/j.xcrp.2023.101326) (abstract)
Molecular dynamic simulations of the liquid structure and fast growth of Y3Al5O12, XJ Zhang and F Liu and KF Chen and GL Zhuang and C Peng and DF Xue, CRYSTENGCOMM, 25, 2410-2417 (2023). (DOI: 10.1039/d3ce00102d) (abstract)
Dissolution of Forsterite Surface in Brine at CO2 Geo-storage Conditions: Insights from Molecular Dynamic Simulations, YM Yin and WH Zheng and SC Lin and LL Zhao, LANGMUIR, 39, 4304-4316 (2023). (DOI: 10.1021/acs.langmuir.2c03309) (abstract)
Size-Polydisperse Model Ionic Liquid in Bulk, SS Urikhinbam and LS Shagolsem, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2739-2748 (2023). (DOI: 10.1021/acs.jpcb.2c08315) (abstract)
Frequency and field-dependent response of confined electrolytes from Brownian dynamics simulations, THN Minh and G Stoltz and B Rotenberg, JOURNAL OF CHEMICAL PHYSICS, 158, 104103 (2023). (DOI: 10.1063/5.0139258) (abstract)
Classical density functional theory for interfacial properties of hydrogen, helium, deuterium, neon, and their mixtures, M Hammer and G Bauer and R Stierle and J Gross and O Wilhelmsen, JOURNAL OF CHEMICAL PHYSICS, 158, 104107 (2023). (DOI: 10.1063/5.0137226) (abstract)
Study on surface thermal oxidation of silicon carbide irradiated by pulsed laser using reactive molecular dynamics, HJ An and JS Wang and FZ Fang, JOURNAL OF CHEMICAL PHYSICS, 158, 104702 (2023). (DOI: 10.1063/5.0137778) (abstract)
Molybdenum disulfide under extreme conditions: An ab initio study on its melting, F Saiz, JOURNAL OF APPLIED PHYSICS, 133, 105102 (2023). (DOI: 10.1063/5.0139013) (abstract)
Effect of interfacial stability on microstructure and properties of carbon fiber reinforced aluminum matrix composites, HL Si and QW Zhou and S Zhou and J Zhang and WJ Liu and GH Gao and ZM Wang and PQ Hou and YD Qu and GL Li, SURFACES AND INTERFACES, 38, 102816 (2023). (DOI: 10.1016/j.surfin.2023.102816) (abstract)
Effect of the fractal dimension of nanoparticle aggregates on enhanced thermal transport in nanofluids - a molecular dynamics study, AK Madhu and UB Jayadeep and CB Sobhan, MOLECULAR SIMULATION, 49, 690-700 (2023). (DOI: 10.1080/08927022.2023.2186144) (abstract)
Preferential decomposition of the major anion in a dual-salt electrolyte facilitates the formation of organic-inorganic composite solid electrolyte interphase, F Qi and PP Yu and QW Zhou and Y Liu and QT Sun and BY Ma and XG Ren and T Cheng, JOURNAL OF CHEMICAL PHYSICS, 158, 104704 (2023). (DOI: 10.1063/5.0130686) (abstract)
Active Brownian particles in random and porous environments, F Moore and J Russo and TB Liverpool and CP Royall, JOURNAL OF CHEMICAL PHYSICS, 158, 104907 (2023). (DOI: 10.1063/5.0131340) (abstract)
Ultrathin Mo2S3 Nanowire Network for High- Sensitivity Breathable Piezoresistive Electronic Skins, CD Zhao and YQ Fang and H Chen and SN Zhang and YJ Wan and MS Riaz and Z Zhang and WJ Dong and L Diao and DY Ren and FQ Huang, ACS NANO, 17, 4862-4870 (2023). (DOI: 10.1021/acsnano.2c11564) (abstract)
Frontiers, challenges, and solutions in modeling of swift heavy ion effects in materials, N Medvedev and AE Volkov and R Rymzhanov and F Akhmetov and S Gorbunov and R Voronkov and P Babaev, JOURNAL OF APPLIED PHYSICS, 133, 100701 (2023). (DOI: 10.1063/5.0128774) (abstract)
Machine learning-based prediction for single-cell mechanics, D Nguyen and L Tao and HL Ye and Y Li, MECHANICS OF MATERIALS, 180, 104631 (2023). (DOI: 10.1016/j.mechmat.2023.104631) (abstract)
Performance analysis of thermal cloak with porous silicon structure, J Zhang and HC Zhang and Z Zhao and YY Li and C Zhang, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 143, 106730 (2023). (DOI: 10.1016/j.icheatmasstransfer.2023.106730) (abstract)
AI-aided multiscale modeling of physiologically-significant blood clots, YC Zhu and CN Han and P Zhang and GJ Cong and JR Kozloski and CC Yang and LL Zhang and YF Deng, COMPUTER PHYSICS COMMUNICATIONS, 287, 108718 (2023). (DOI: 10.1016/j.cpc.2023.108718) (abstract)
Influence of HCP/BCC interface orientation on the tribological behavior of Zr/Nb multilayer during nanoscratch: A combined experimental and atomistic study, AT AlMotasem and N Daghbouj and HS Sen and S Mirzaei and M Callisti and T Polcar, ACTA MATERIALIA, 249, 118832 (2023). (DOI: 10.1016/j.actamat.2023.118832) (abstract)
The interplay between solute atoms and vacancy clusters in magnesium alloys, P Yi and TT Sasaki and SE Prameela and TP Weihs and ML Falk, ACTA MATERIALIA, 249, 118805 (2023). (DOI: 10.1016/j.actamat.2023.118805) (abstract)
Revealing the Correlation between the Solvation Structures and the Transport Properties of Water-in-Salt Electrolytes, XY Liu and SC Lee and S Seifert and LL He and C Do and RE Winans and G Kwon and T Li, CHEMISTRY OF MATERIALS, 35, 2088-2094 (2023). (DOI: 10.1021/acs.chemmater.2c03654) (abstract)
Full-scale simulation and experimental verification of the phase- transition temperature of a VO2 nanofilm as smart window materials, YX Ma and XH Yu and ZW Liu and K Meng and JJ Xu and XH Li and HY Hou and ZH Liu, MATERIALS TODAY COMMUNICATIONS, 35, 105758 (2023). (DOI: 10.1016/j.mtcomm.2023.105758) (abstract)
Mechanism on Material Strengthening of Metastable Precipitate and Edge Dislocation in Al-Mg-Si Alloy, SN Kong and QF Liu and Z Zhang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 260 (2023). (DOI: 10.1002/pssb.202200478) (abstract)
A multi-modal pre-training transformer for universal transfer learning in metal-organic frameworks, YH Kang and H Park and B Smit and J Kim, NATURE MACHINE INTELLIGENCE, 5, 309-318 (2023). (DOI: 10.1038/s42256-023-00628-2) (abstract)
Experimental and Theoretical Study on Thermal Stability of Mixture R1234ze(E)/R32 in Organic Rankine Cycle, JY Liu and Y Liu and C Liu and LY Xin and W Yu, JOURNAL OF THERMAL SCIENCE, 32, 1595-1613 (2023). (DOI: 10.1007/s11630-023-1790-2) (abstract)
New insights into the heat capacity enhancement of nano-SiO2 doped alkali metal chloride molten salt for thermal energy storage: A molecular dynamics study, XM Yang and C Ji and JT Liu and YF Ma and BY Cao, JOURNAL OF ENERGY STORAGE, 63, 107015 (2023). (DOI: 10.1016/j.est.2023.107015) (abstract)
Post-Hydration Crosslinking of Ion Exchange Membranes to Control Water Content, A Barnett and AL Clemens and JS Oakdale and V Molinero and JJ Karnes, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 5613-5621 (2023). (DOI: 10.1021/acs.jpcc.3c00074) (abstract)
Free standing nanoindentation of penta-graphene via molecular dynamics: Mechanics and deformation mechanisms, TW Han and R Li and XY Zhang and F Scarpa, MECHANICS OF MATERIALS, 180, 104628 (2023). (DOI: 10.1016/j.mechmat.2023.104628) (abstract)
Understanding the graphene-polymer interfacial mechanical behavior via coarse-grained modeling, Y Wang and WJ Nie and L Wang and DW Zhang and KM Niu and WJ Xia, COMPUTATIONAL MATERIALS SCIENCE, 222, 112109 (2023). (DOI: 10.1016/j.commatsci.2023.112109) (abstract)
Coarse-grained methods for heterogeneous vesicles with phase-separated domains: Elastic mechanics of shape fluctuations, plate compression, and channel insertion, DA Rower and PJ Atzberger, MATHEMATICS AND COMPUTERS IN SIMULATION, 209, 342-361 (2023). (DOI: 10.1016/j.matcom.2023.02.020) (abstract)
Water clusters in liquid organic matrices of different polarity, P Maczugowska and P Zawadzka and K Halagan and M Pastorczak and J Sadlej and M Kozanecki, JOURNAL OF MOLECULAR LIQUIDS, 378, 121580 (2023). (DOI: 10.1016/j.molliq.2023.121580) (abstract)
Experiment and multiscale molecular simulations on the Cu absorption by biochar-modified asphalt: An insight into removal capability and mechanism of heavy metals from stormwater runoff, YL Yaphary and MJ He and GY Lu and FL Zou and PF Liu and DCW Tsang and Z Leng, CHEMICAL ENGINEERING JOURNAL, 462, 142205 (2023). (DOI: 10.1016/j.cej.2023.142205) (abstract)
TEM-MD characterization of KDP deformation mechanisms under nanoindentation, SY Yang and LC Zhang and ZH Wu and RF Webster and C Kong and SLY Chang, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 43, 3844-3848 (2023). (DOI: 10.1016/j.jeurceramsoc.2023.02.031) (abstract)
Frictional Weakening of Vibrated Granular Flows, AH Clark and EE Brodsky and J Nasrin and SE Taylor, PHYSICAL REVIEW LETTERS, 130, 118201 (2023). (DOI: 10.1103/PhysRevLett.130.118201) (abstract)
Fluctuations in local shear-fault energy produce unique and dominating strengthening in metastable complex concentrated alloys, W Li and S Lyu and Y Chen and AHW Ngan, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e209188120 (2023). (DOI: 10.1073/pnas.2209188120) (abstract)
Continuum Modeling with Functional Lennard-Jones Parameters for DNA- Graphene Interactions, K Stevens and N Thamwattana and TD Thien, ADVANCED THEORY AND SIMULATIONS, 6 (2023). (DOI: 10.1002/adts.202200896) (abstract)
Implementation of probe rheology simulation technique in atomistically detailed molecular dynamics simulations, P Nourian and AJ Peters, JOURNAL OF COMPUTATIONAL CHEMISTRY, 44, 1484-1492 (2023). (DOI: 10.1002/jcc.27099) (abstract)
Assessing the unsaturated transport and adsorption properties of ions in nanopores of realistic hydrated-calcium-silicate gel using molecular dynamics simulations, Q Yu and YX Lin and T Guo and RJ Wen and C Wang and YM Tu and G Sas and L Elfgren, COMPUTATIONAL MATERIALS SCIENCE, 222, 112121 (2023). (DOI: 10.1016/j.commatsci.2023.112121) (abstract)
Insight into the decay mechanism of non-ultra-thin silicon film anode for lithium-ion batteries, L Chai and XY Wang and B Su and XG Li and WD Xue, ELECTROCHIMICA ACTA, 448, 142112 (2023). (DOI: 10.1016/j.electacta.2023.142112) (abstract)
Role of Al in Cu-Zr-Al thin film metallic glasses: Molecular dynamics and experimental study, J Houska and P Zeman, COMPUTATIONAL MATERIALS SCIENCE, 222, 112104 (2023). (DOI: 10.1016/j.commatsci.2023.112104) (abstract)
Upcycling of Waste Plastic into Hybrid Carbon Nanomaterials, KM Wyss and JT Li and PA Advincula and KV Bets and WY Chen and L Eddy and KJ Silva and JL Beckham and JH Chen and W Meng and B Deng and S Nagarajaiah and BI Yakobson and JM Tour, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202209621) (abstract)
Computational Investigation on Water and Ion Transport in MoS2 Nanoporous Membranes: Implications for Water Desalination, RF Dillenburg and JPK Abal and MC Barbosa, ACS APPLIED NANO MATERIALS, 6, 4465-4476 (2023). (DOI: 10.1021/acsanm.2c05554) (abstract)
Bridging necking and shear-banding mediated tensile failure in glasses, D Richard and ET Lund and J Schroers and E Bouchbinder, PHYSICAL REVIEW MATERIALS, 7, L032601 (2023). (DOI: 10.1103/PhysRevMaterials.7.L032601) (abstract)
How droplets pin on solid surfaces, JM Zhang and W Ding and U Hampel, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 640, 940-948 (2023). (DOI: 10.1016/j.jcis.2023.03.031) (abstract)
A comprehensive atomistic investigation on the cascade induced helium bubble motion in bcc iron for neutron irradiated RAFM steels, LL Li and L Peng and JY Shi and YS Hu and YJ Sun and CW Hu, JOURNAL OF NUCLEAR MATERIALS, 578, 154373 (2023). (DOI: 10.1016/j.jnucmat.2023.154373) (abstract)
Thermal cloaking phenomenon in the convex structure silicon film, J Zhang and HC Zhang and Q Wang and WB Sun, SOLID STATE COMMUNICATIONS, 364, 115131 (2023). (DOI: 10.1016/j.ssc.2023.115131) (abstract)
Modeling microstructural mechanical behavior of expansive soil at various water contents and dry densities by molecular dynamics simulation, JP Du and AN Zhou and XS Lin and D Robert and F Giustozzi and J Kodikara, COMPUTERS AND GEOTECHNICS, 158, 105371 (2023). (DOI: 10.1016/j.compgeo.2023.105371) (abstract)
Insights on the dissolution of water in an albite melt at high pressures and temperatures from a direct structural analysis, RA Mayanovic and AJ Anderson and D Romine and CJ Benmore, SCIENTIFIC REPORTS, 13, 4012 (2023). (DOI: 10.1038/s41598-023-31043-7) (abstract)
Desorption of a Flexible Polymer with Activity from a Homogeneous Attractive Surface, GQ Feng and WD Tian, MACROMOLECULES, 56, 2542-2550 (2023). (DOI: 10.1021/acs.macromol.2c01907) (abstract)
Atomistic simulation of {0001}(1210) crack propagation with Nb precipitates in a-Zr, H Ji and J Yin and G Wei and WS Lai and BX Liu and JB Liu, RARE METALS, 42, 1663-1669 (2023). (DOI: 10.1007/s12598-023-02285-1) (abstract)
Impact of ethylene glycol on ions influencing corrosion in pores between iron oxide and calcium carbonate, R Olsen and B Kvamme, MOLECULAR SIMULATION, 49, 664-677 (2023). (DOI: 10.1080/08927022.2023.2184298) (abstract)
Studying Crack Generation Mechanism in Single-Crystal Sapphire During Ultra-precision Machining by MD Simulation-Based Slip/Fracture Activation Model, SB Kwon and A Nagaraj and DL Xi and YY Du and DN Kim and WK Kim and SK Min, INTERNATIONAL JOURNAL OF PRECISION ENGINEERING AND MANUFACTURING, 24, 715-727 (2023). (DOI: 10.1007/s12541-023-00776-w) (abstract)
Disassembly of Amphiphilic AB Block Copolymer Vesicles in Selective Solvents: A Molecular Dynamics Simulation Study, X Feng and N Yan and J Jin and W Jiang, MACROMOLECULES, 56, 2560-2567 (2023). (DOI: 10.1021/acs.macromol.2c02352) (abstract)
Microstructure and deformation mechanism of dual-phase Al0.5CoCrNiFe high-entropy alloy, YG Tong and N Tian and HF Huang and ZB Zhang and XB Liang and XX Ji and JZ Fang and YL Hu, RARE METALS, 42, 2020-2027 (2023). (DOI: 10.1007/s12598-022-02205-9) (abstract)
Fracture resistance of graphene origami under nanoindentation, Y Wang and YH Zhang and R Gover and J Yang and YY Zhang, CARBON, 207, 67-76 (2023). (DOI: 10.1016/j.carbon.2023.02.064) (abstract)
Strain-induced dark exciton generation in rippled monolayer MoS2, SY Lee and WS Yun and JD Lee, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 9894-9900 (2023). (DOI: 10.1039/d2cp05879k) (abstract)
Controlling self-assembling co-polymer coatings of hydrophilic polysaccharide substrates via co-polymer block length ratio, A Scacchi and K Hasheminejad and SJ Nikkhah and M Sammalkorpi, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 640, 809-819 (2023). (DOI: 10.1016/j.jcis.2023.02.117) (abstract)
Insights from an OKMC simulation of dose rate effects on the irradiated microstructure of RPV model alloys, JY Li and CH Zhang and I Martin- Bragado and YT Yang and TS Wang, NUCLEAR ENGINEERING AND TECHNOLOGY, 55, 958-967 (2023). (DOI: 10.1016/j.net.2022.11.018) (abstract)
Profiling the off-center atomic displacements in CuCl at finite temperatures with a deep-learning potential, ZH Wang and XY Chen and Z Zhang and X Zhang and SH Wei, PHYSICAL REVIEW MATERIALS, 7, 034601 (2023). (DOI: 10.1103/PhysRevMaterials.7.034601) (abstract)
The effect of glass structure and local rare earth site symmetry on the optical properties of rare earth doped alkaline earth aluminosilicate glasses, A Herrmann and AA Assadi and R Lachheb and M Zekri and A Erlebach and K Damak and R Maalej and M Sierka and C Rüssel, ACTA MATERIALIA, 249, 118811 (2023). (DOI: 10.1016/j.actamat.2023.118811) (abstract)
Kelvin-Helmholtz instability in a compressible dust fluid flow, K Kumar and P Bandyopadhyay and S Singh and VS Dharodi and A Sen, SCIENTIFIC REPORTS, 13, 3979 (2023). (DOI: 10.1038/s41598-023-30992-3) (abstract)
Microscopic insights on the effects of flue gas components on CH4-CO2 replacement in natural gas hydrate, YL Zhang and M Cui and GM Xin and DX Li, GAS SCIENCE AND ENGINEERING, 112, 204947 (2023). (DOI: 10.1016/j.jgsce.2023.204947) (abstract)
The MD simulation of friction heat dissipation and generation in high- speed dry sliding system, K Chen and Y Song and PF Ding and ZW Ke and ZX Zhao, ENERGY REPORTS, 9, 101-112 (2023). (DOI: 10.1016/j.egyr.2023.02.066) (abstract)
Molecular dynamics study on the thermodynamic stability and structural evolution of crown-jewel structured PdCu nanoalloys, Q Liu and YJ Zhang and P Qian, RSC ADVANCES, 13, 7963-7971 (2023). (DOI: 10.1039/d2ra08024a) (abstract)
Molecular dynamics study of the finite-size effect in 2D nanoribbon silicene, NT Long and TQ Tuan and DA Thuy and QD Ho and HA Huy, MOLECULAR SIMULATION, 49, 655-663 (2023). (DOI: 10.1080/08927022.2023.2184182) (abstract)
Quantum Informed Machine-Learning Potentials for Molecular Dynamics Simulations of CO2's Chemisorption and Diffusion in Mg-MOF-74, BW Zheng and FL Oliveira and RNB Ferreira and M Steiner and H Hamann and GX Gu and BQ Luan, ACS NANO, 17, 5579-5587 (2023). (DOI: 10.1021/acsnano.2c11102) (abstract)
Strain-Driven Faceting of Graphene-Catalyst Interfaces, M Surana and G Ananthakrishnan and MM Poss and JJ Yaacoub and KH Zhang and T Ahmed and NC Admal and P Pochet and HT Johnson and S Tawfick, NANO LETTERS, 23, 1659-1665 (2023). (DOI: 10.1021/acs.nanolett.2c03911) (abstract)
Integrating Machine Learning in the Coarse-Grained Molecular Simulation of Polymers, E Ricci and N Vergadou, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2302-2322 (2023). (DOI: 10.1021/acs.jpcb.2c06354) (abstract)
Structural mechanisms of enhanced mechanical properties in amorphous- nanocrystalline ZrCu alloys under irradiation, ZY Gan and PW Wang and MF Li and YH Zhou and B Malomo and L Yang, JOURNAL OF MATERIALS SCIENCE, 58, 5061-5071 (2023). (DOI: 10.1007/s10853-023-08340-7) (abstract)
Reactive force-field MD simulation on the pyrolysis process of phenolic with various cross-linked and branched structures, YS Yan and JB Xu and SL Liu and M Wang and C Yang, CHEMICAL ENGINEERING SCIENCE, 272, 118606 (2023). (DOI: 10.1016/j.ces.2023.118606) (abstract)
Anisotropic cutting mechanisms on the surface quality in ultra- precision machining of R-plane sapphire, YH Wang and ZQ Liang and WX Zhao and XB Wang and H Wang, APPLIED SURFACE SCIENCE, 622, 156868 (2023). (DOI: 10.1016/j.apsusc.2023.156868) (abstract)
Dynamic microstructure evolution of charged kaolinites with counterions during hydration-A large-scale molecular dynamics study, HM Sun and X Kang, COMPUTERS AND GEOTECHNICS, 158, 105334 (2023). (DOI: 10.1016/j.compgeo.2023.105334) (abstract)
Linear complexions directly modify dislocation motion in face-centered cubic alloys, D Singh and V Turlo and DS Gianola and TJ Rupert, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 870, 144875 (2023). (DOI: 10.1016/j.msea.2023.144875) (abstract)
Atomistic simulations of martensitic transformation processes for metastable FeMnCoCr high-entropy alloy, P Wang and YC Lin and Y Cao and HR Zhao and QQ Li and HT Wang, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 66, 998-1006 (2023). (DOI: 10.1007/s11431-022-2146-9) (abstract)
Modeling Catalyzed Reactions on Metal-Doped Amorphous Silicates: The Case of Niobium-Catalyzed Ethylene Epoxidation, KH Zhang and M Caricato, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 4984-4997 (2023). (DOI: 10.1021/acs.jpcc.3c00213) (abstract)
Atomistic study on reaction kinetics and reactivity of Ni/Al clad particles composites under shock loading, YF Xie and JL Shao and R Liu and PW Chen, JOURNAL OF CHEMICAL PHYSICS, 158, 094706 (2023). (DOI: 10.1063/5.0133766) (abstract)
Effect of oxidation on mechanical properties of copper nanowire: A ReaxFF (reactive force field) molecular dynamics study, G Aral and MM Islam, JOURNAL OF APPLIED PHYSICS, 133, 095302 (2023). (DOI: 10.1063/5.0137394) (abstract)
A New Spinel Chloride Solid Electrolyte with High Ionic Conductivity and Stability for Na-Ion Batteries, JH Liu and S Wang and Y Kawazoe and Q Sun, ACS MATERIALS LETTERS, 5, 1009-1017 (2023). (DOI: 10.1021/acsmaterialslett.3c00119) (abstract)
A variational approach to assess reaction coordinates for two-step crystallization, AR Finney and M Salvalaglio, JOURNAL OF CHEMICAL PHYSICS, 158, 094503 (2023). (DOI: 10.1063/5.0139842) (abstract)
Confined ionic liquids films under shear: The importance of the chemical nature of the solid surface, K Bernardino and MCC Ribeiro, JOURNAL OF CHEMICAL PHYSICS, 158, 094712 (2023). (DOI: 10.1063/5.0141388) (abstract)
Effects of interfacial molecular mobility on thermal boundary conductance at solid-liquid interface, A Anandakrishnan and B Ramos- Alvarado and SK Kannam and SP Sathian, JOURNAL OF CHEMICAL PHYSICS, 158, 094710 (2023). (DOI: 10.1063/5.0131536) (abstract)
Development of Deep Potentials of Molten MgCl2-NaCl and MgCl2-KCl Salts Driven by Machine Learning, TR Xu and XJ Li and Y Wang and ZF Tang, ACS APPLIED MATERIALS & INTERFACES, 15, 14184-14195 (2023). (DOI: 10.1021/acsami.2c19272) (abstract)
Effects of surface defects on mechanical properties and fracture mechanism of gallium selenide/graphene heterostructure, TBT Tran and TH Fang and DQ Doan, MECHANICS OF MATERIALS, 180, 104610 (2023). (DOI: 10.1016/j.mechmat.2023.104610) (abstract)
A novel strengthening mechanism in crystalline/amorphous dual-phase Mg alloys: A molecular dynamics study, L Han and HY Song and M An and T Shen and Y Li, JOURNAL OF NON-CRYSTALLINE SOLIDS, 608, 122241 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122241) (abstract)
Stress-dependent nanowear of nickel-based single crystal superalloy: Transition from hillock to groove, YQ Liu and Y Wang and YM Peng and W Shi and X Chen and X Wei and LM Qian and L Chen, TRIBOLOGY INTERNATIONAL, 183, 108395 (2023). (DOI: 10.1016/j.triboint.2023.108395) (abstract)
A chemo-mechanical coupling model of oxidation and interlayer cracking of copper nanowires, YL Gong and X Yan and JC Wen and QH Meng and A Li and XH Shi, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 174, 105259 (2023). (DOI: 10.1016/j.jmps.2023.105259) (abstract)
Anharmonic phonon behavior via irreducible derivatives: Self-consistent perturbation theory and molecular dynamics, E Xiao and CA Marianetti, PHYSICAL REVIEW B, 107, 094303 (2023). (DOI: 10.1103/PhysRevB.107.094303) (abstract)
Predictive modelling for enhanced scratching of brittle ceramics with magneto-plasticity, YF Guo and JM Zhan and YJ Lee and WF Lu and H Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 249, 108272 (2023). (DOI: 10.1016/j.ijmecsci.2023.108272) (abstract)
Impact of interfacial compositional diffusion on interfacial phonon scattering and transmission in GaN/AlN heterostructure, XY Liu and QJ Wang and RZ Wang and S Wang and XJ Liu, JOURNAL OF APPLIED PHYSICS, 133, 095101 (2023). (DOI: 10.1063/5.0134903) (abstract)
Influence of matrix recrystallization and nanofiller porosity on the interfacial properties of holey graphene-aluminium nanocomposites, C Guarda and B Faria and N Silvestre and JNC Lopes, COMPOSITE STRUCTURES, 312, 116856 (2023). (DOI: 10.1016/j.compstruct.2023.116856) (abstract)
The anomalous annealing hardening behaviors in commercial pure Tantalum foil, S Wang and M Kang and X Han and C Chen and Z Zhang and Z Zhong and L Luo, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 870, 144878 (2023). (DOI: 10.1016/j.msea.2023.144878) (abstract)
Atomistic origin of shear induced quasi-plastic deformation in boron carbide, YD Shen and KM Reddy and J Li and MW Chen and Q An, ACTA MATERIALIA, 249, 118828 (2023). (DOI: 10.1016/j.actamat.2023.118828) (abstract)
Ionic fluctuations in finite volumes: fractional noise and hyperuniformity, THN Minh and B Rotenberg and S Marbach, FARADAY DISCUSSIONS, 246, 225-250 (2023). (DOI: 10.1039/d3fd00031a) (abstract)
Dynamical behaviors of nanodroplets impinging on solid surfaces in the presence of electric fields, L Pan and YH Chen and Z Li and XQ Xie, NANOSCALE, 15, 6215-6224 (2023). (DOI: 10.1039/d2nr06486c) (abstract)
The Biological Qubit: Calcium Phosphate Dimers, Not Trimers, S Agarwal and DR Kattnig and CD Aiello and AS Banerjee, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 2518-2525 (2023). (DOI: 10.1021/acs.jpclett.2c03945) (abstract)
Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC, Y Xie and J Vandermause and S Ramakers and NH Protik and A Johansson and B Kozinsky, NPJ COMPUTATIONAL MATERIALS, 9, 36 (2023). (DOI: 10.1038/s41524-023-00988-8) (abstract)
Isolating Chemical Reaction Mechanism as a Variable with Reactive Coarse-Grained Molecular Dynamics: Step-Growth versus Chain- Growth Polymerization, JJ Karnes and TH Weisgraber and CC Cook and DN Wang and JC Crowhurst and CA Fox and BS Harris and JS Oakdale and R Faller and M Shusteff, MACROMOLECULES, 56, 2225-2233 (2023). (DOI: 10.1021/acs.macromol.2c02069) (abstract)
C-B-A Test of DNA Force Fields, IA Strelnikov and NA Kovaleva and AP Klinov and EA Zubova, ACS OMEGA, 8, 10253-10265 (2023). (DOI: 10.1021/acsomega.2c07781) (abstract)
ReaxFF molecular dynamics simulation of the thermal decomposition reaction of bio-based polyester materials, XY Li and Y Han and JJ Qu and QH Chen and Y Wei and GY Hou and J Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 9445-9453 (2023). (DOI: 10.1039/d2cp04799c) (abstract)
A heterogeneous processing-in-memory approach to accelerate quantum chemistry simulation, ZS Liu and Z Xie and WQ Dong and MT Yuan and HH You and D Li, PARALLEL COMPUTING, 116, 103017 (2023). (DOI: 10.1016/j.parco.2023.103017) (abstract)
Atomistic study of internal stress effect on scratching behavior in titanium single crystal, AS Xu and Q Zu and S Wu and B Yang and LB Zhao and N Hu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 23, 5230-5238 (2023). (DOI: 10.1016/j.jmrt.2023.02.127) (abstract)
Investigation of the mechanical stability of polyethylene glycol hydrogel reinforced with cellulose nanofibrils for wound healing: Molecular dynamics simulation, A Koochaki and M Shahgholi and SM Sajadi and E Babadi and M Inc, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 151, 1-7 (2023). (DOI: 10.1016/j.enganabound.2023.02.055) (abstract)
Density anomaly in water-alcohol mixtures: Minimum model for structure makers and breakers, MA Habitzreuter and MC Barbosa, PHYSICAL REVIEW E, 107, 034601 (2023). (DOI: 10.1103/PhysRevE.107.034601) (abstract)
Truncated atomic plane wave method for subband structure calculations of moir? systems, WQ Miao and C Li and X Han and D Pan and X Dai, PHYSICAL REVIEW B, 107, 125112 (2023). (DOI: 10.1103/PhysRevB.107.125112) (abstract)
The characterization of plastic behavior and mechanical properties in the gradient nanostructured copper, WA Siswanto and RM Romero-Parra and R Sivaraman and AT Jalil and MA Gatea and MS Alhassan and ZH Mahmoud, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART L-JOURNAL OF MATERIALS-DESIGN AND APPLICATIONS, 237, 1910-1920 (2023). (DOI: 10.1177/14644207231161752) (abstract)
Investigation of nanoparticles shape that influence the thermal conductivity and viscosity in argon-based nanofluids: A molecular dynamics simulation, RH Zhang and XH Zhang and S Qing and ZM Luo and YQ Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 207, 124031 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124031) (abstract)
Molecular dynamics simulations of Carbyne/Carbon nanotube gigahertz oscillators, RC Liu and YS Zhao and C Sui and YA Sang and WZ Hao and JX Li and JY Wu and XD He and C Wang, COMPUTATIONAL MATERIALS SCIENCE, 222, 112105 (2023). (DOI: 10.1016/j.commatsci.2023.112105) (abstract)
Effects of cooling rate on the glass formation process and the microstructural evolution of Silver mono-component metallic glass, T El Hafi and O Bajjou and H Jabraoui and J Louafi and M Mazroui and Y Lachtioui, CHEMICAL PHYSICS, 569, 111873 (2023). (DOI: 10.1016/j.chemphys.2023.111873) (abstract)
Atomistic insights into the H2 adsorption and desorption behavior of novel Li-functionalized polycrystalline CNTs, S Mishra and N Luhadiya and SI Kundalwal, CARBON, 207, 23-35 (2023). (DOI: 10.1016/j.carbon.2023.03.002) (abstract)
Concentration dependence of yield stress of bentonite suspension and corresponding particle interactions, RS Deng and B Chen and CF Liu, COMPUTERS AND GEOTECHNICS, 157, 105358 (2023). (DOI: 10.1016/j.compgeo.2023.105358) (abstract)
Molecular insights into the electric double-layer structure at a polymer electrolyte-electrode interface, AS Asha and JN Iroegbu and BRB Visayas and M Mayes and CW Shen, ELECTROCHIMICA ACTA, 446, 142131 (2023). (DOI: 10.1016/j.electacta.2023.142131) (abstract)
Soil amended with Algal Biochar Reduces Mobility of deicing salt contaminants in the environment: An atomistic insight, F Pahlavan and H Ghasemi and H Yazdani and EH Fini, CHEMOSPHERE, 323, 138172 (2023). (DOI: 10.1016/j.chemosphere.2023.138172) (abstract)
Superfast Mass Transport of Na/K Via Mesochannels for Dendrite-Free Metal Batteries, WB Ye and X Li and BW Zhang and WC Liu and Y Cheng and XH Fan and HH Zhang and YP Liu and QF Dong and MS Wang, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202210447) (abstract)
Analyte-Driven Clustering of Bio-Conjugated Magnetic Nanoparticles, T Potisk and J Sablic and D Svensek and E Sanz-de Diego and FJ Teran and M Praprotnik, ADVANCED THEORY AND SIMULATIONS, 6 (2023). (DOI: 10.1002/adts.202200796) (abstract)
Composition-dependent fracture energy in metallic glasses, H Li and JC Zhang and PS Branicio and ZD Sha, PHYSICAL REVIEW MATERIALS, 7, 035602 (2023). (DOI: 10.1103/PhysRevMaterials.7.035602) (abstract)
Interactions of Oil Shale and Hydrogen-Rich Wastes during Co-pyrolysis: Co-pyrolysis of Oil Shale and Waste Tire, M Mu and XX Han and S Wang and XM Jiang, ENERGY & FUELS, 37, 4222-4232 (2023). (DOI: 10.1021/acs.energyfuels.2c02954) (abstract)
Self-assembly of amphiphilic polyelectrolytes in trivalent salt solution, LY Liu and FJ Wang and XY Liu and LD Guo and XJ Gao and HG Tan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 10042-10053 (2023). (DOI: 10.1039/d3cp00053b) (abstract)
Effect of functionalization and defects on thermal conductivity of graphene sheets modified asphalt nanocomposites, FH Nie and CL Chow and D Lau, APPLIED SURFACE SCIENCE, 621, 156804 (2023). (DOI: 10.1016/j.apsusc.2023.156804) (abstract)
Effect of irradiation damage on the tensile deformation of a-zirconium systems: A molecular dynamics study, E Torres and C Maxwell, COMPUTATIONAL MATERIALS SCIENCE, 222, 112088 (2023). (DOI: 10.1016/j.commatsci.2023.112088) (abstract)
Machine learning insight into h-BN growth on Pt(111) from atomic states, K Yeo and S Jeong, APPLIED SURFACE SCIENCE, 621, 156893 (2023). (DOI: 10.1016/j.apsusc.2023.156893) (abstract)
Quantifying the Molecular Polarization Response of Liquid Water Interfaces at Heterogeneously Charged Surfaces, S Shin and AP Willard, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 1843-1852 (2023). (DOI: 10.1021/acs.jctc.2c01256) (abstract)
Thermo-physical characteristics of 3C-SiC structure subjected to microwave exposure: A molecular dynamics study, TL Dora and A Owhal and T Roy and SU Belgamwar and S Goel and HY Nezhad and RR Mishra, MATERIALS TODAY COMMUNICATIONS, 35, 105693 (2023). (DOI: 10.1016/j.mtcomm.2023.105693) (abstract)
Super Strengthening Nano-Polycrystalline Diamond through Grain Boundary Thinning, MG Yao and FR Shen and DZ Guo and H Zhang and CG Zhai and YC Shang and JJ Dong and YL Zhao and ZD Liu and ZP Li and HX Li and HD Li and Q An and BB Liu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202214696) (abstract)
Microscopic Mechanism of Tunable Thermal Conductivity in Carbon Nanotube-Geopolymer Nanocomposites, WK Liu and L Qin and CY Zhao and SH Ju, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2267-2276 (2023). (DOI: 10.1021/acs.jpcb.2c08962) (abstract)
Suppressing the Surface Amorphization of Ba0.5Sr0.5Co0.8Fe0.2O3- δ Perovskite toward Oxygen Catalytic Reactions by Introducing the Compressive Stress, FY Liu and NX Wu and R Guo and H Miao and F Wang and C Yang and JL Yuan, INORGANIC CHEMISTRY, 62, 4373-4384 (2023). (DOI: 10.1021/acs.inorgchem.3c00158) (abstract)
Proper orthogonal descriptors for efficient and accurate interatomic potentials, NC Nguyen and A Rohskopf, JOURNAL OF COMPUTATIONAL PHYSICS, 480, 112030 (2023). (DOI: 10.1016/j.jcp.2023.112030) (abstract)
Modelling shear thinning of Imidazolium-based ionic liquids, T Yamada and PA Bonnaud and S Tejima and JI Fujita, CHEMICAL PHYSICS LETTERS, 816, 140387 (2023). (DOI: 10.1016/j.cplett.2023.140387) (abstract)
Interfacial nanobubbles' growth at the initial stage of electrocatalytic hydrogen evolution, JW Yu and KD Hu and ZY Zhang and L Luo and YW Liu and DJ Zhou and FM Wang and Y Kuang and HJ Xu and H Li and HH Duan and XM Sun, ENERGY & ENVIRONMENTAL SCIENCE, 16, 2068-2079 (2023). (DOI: 10.1039/d2ee04143j) (abstract)
A Molecular Dynamics Study on the Local Structure of Al90Sm10 Marginal Metallic Glass and Liquid, D Saritürk and YE Kalay, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 54, 2320-2328 (2023). (DOI: 10.1007/s11661-023-07015-x) (abstract)
Atomistic simulations of temperature-induced switchable morphology in graphene nanodrum, Y Chen and ZR Guo and TC Chang, COMPUTATIONAL MATERIALS SCIENCE, 222, 112102 (2023). (DOI: 10.1016/j.commatsci.2023.112102) (abstract)
Atomic-scale analysis of deformation behavior of face-centered cubic nanocrystalline high-entropy alloys with different grain sizes at high strain rates, J Jiang and WF Sun and N Luo and PW Chen, MATERIALS CHEMISTRY AND PHYSICS, 300, 127556 (2023). (DOI: 10.1016/j.matchemphys.2023.127556) (abstract)
Crystal orientation-dependent tensile mechanical behavior and deformation mechanisms of zinc-blende ZnSe nanowires, ASMJ Islam and MS Hasan and MS Islam and AG Bhuiyan and C Stampfl and JW Park, SCIENTIFIC REPORTS, 13, 3532 (2023). (DOI: 10.1038/s41598-023-30601-3) (abstract)
MgO/Molten salt interfacial thermal transport and its consequences on thermophysical property enhancement: A molecular dynamics study, F Liang and XL Wei and WL Wang and J Ding and SL Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 207, 124022 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124022) (abstract)
Isotope doping-induced crossover shift in the thermal conductivity of thin silicon nanowires, ZY Zhou and K Xu and ZX Song and Z Wang and YW Lin and Q Shi and YC Hao and YQ Fu and ZS Zhang and JY Wu, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 085702 (2023). (DOI: 10.1088/1361-648X/acab4a) (abstract)
Bulk moduli of two-dimensional Yukawa solids and liquids obtained from periodic compressions, SY Lu and D Huang and A Shahzad and Y Feng, PLASMA SCIENCE & TECHNOLOGY, 25, 035002 (2023). (DOI: 10.1088/2058-6272/ac94ba) (abstract)
Molecular Dynamics Simulation on Effect of Temperature and Pressure on Viscoelasticity of Polyurethane Elastomers, W Cheng and BH Wang and WF Wang and B Wang and XY Zhao and YY Gao, ACTA POLYMERICA SINICA, 54, 398-408 (2023). (DOI: 10.11777/j.issn1000-3304.2022.22257) (abstract)
Molecular dynamics study on the slippage of liquid lithium flow in tungsten nanochannels, S Liu and X Yu, NUCLEAR FUSION, 63, 036007 (2023). (DOI: 10.1088/1741-4326/acb27c) (abstract)
Nano and Sub-nano Scale Friction Behavior in Rotary Processing of 6H-SiC with Different Off-Axis Angles, BB Meng and C Li, TRIBOLOGY LETTERS, 71, 21 (2023). (DOI: 10.1007/s11249-023-01692-w) (abstract)
Revealing Mechanisms of Aging and Moisture on Thermodynamic Properties and Failure Patterns of Asphalt-Aggregate Interface from the Molecular Scale, M Zhai and JL Li and RR Wang and JC Yue and XF Wang, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 35, 04022486 (2023). (DOI: 10.1061/(ASCE)MT.1943-5533.0004656) (abstract)
Simulation of bulk and grain boundary diffusion phenomena in a high entropy CoCrFeMnNi alloy by molecular dynamics, F Junhong and Z Weiqiang, PHYSICA SCRIPTA, 98, 035006 (2023). (DOI: 10.1088/1402-4896/acb17e) (abstract)
Nano-deterioration of steel passivation film: chloride attack in material defects, MH Wang and SR Wu and P Wang and BQ Dong and ML Ma and Z Wang and J Zhong and HS Li and DS Hou, MATERIALS AND STRUCTURES, 56, 35 (2023). (DOI: 10.1617/s11527-023-02121-z) (abstract)
HPC Hardware Design Reliability Benchmarking With HDFIT, P Omland and A Netti and Y Peng and A Baldovin and M Paulitsch and G Espinosa and J Parra and G Hinz and A Knoll, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 34, 995-1006 (2023). (DOI: 10.1109/TPDS.2023.3237777) (abstract)
The influence of particle size distribution on the stress distribution in granular materials, DY Liu and C O'Sullivan and JAH Carraro, GEOTECHNIQUE, 73, 250-264 (2023). (DOI: 10.1680/jgeot.21.00127) (abstract)
Impact of Ionic Correlations on Selective Salt Transport in Ligand- Functionalized Polymer Membranes, HS Sachar and N Marioni and ES Zofchak and V Ganesan, MACROMOLECULES, 56, 2194-2208 (2023). (DOI: 10.1021/acs.macromol.2c02380) (abstract)
Interfacial Adsorption Kinetics of Methane in Microporous Kerogen, RX Wang and S Datta and J Li and SFK Al-Afnan and L Gibelli and MK Borg, LANGMUIR, 39, 3742-3751 (2023). (DOI: 10.1021/acs.langmuir.2c03485) (abstract)
Direct Observation of Transient Structural Dynamics of Atomically Thin Halide Perovskite Nanowires, MY Gao and Y Park and JB Jin and PC Chen and H Devyldere and Y Yang and CY Song and ZN Lin and QC Zhao and M Siron and MC Scott and DT Limmer and PD Yang, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 4800-4807 (2023). (DOI: 10.1021/jacs.2c13711) (abstract)
Molecular dynamics study on evaporation of metal nitrate-containing nanodroplets in flame spray pyrolysis, DY Hou and G Wang and JQ Gao and KH Luo, NANOSCALE, 15, 5877-5890 (2023). (DOI: 10.1039/d3nr00060e) (abstract)
A Review of the Mechanical Properties of Graphene Aerogel Materials: Experimental Measurements and Computer Simulations, PH Qi and HX Zhu and F Borodich and Q Peng, MATERIALS, 16, 1800 (2023). (DOI: 10.3390/ma16051800) (abstract)
A molecular dynamics study of water confined in between two graphene sheets under compression, ML Tseng and A Adesiyan and A Gassoumi and NE Gorji, JOURNAL OF NANOPARTICLE RESEARCH, 25, 51 (2023). (DOI: 10.1007/s11051-023-05698-2) (abstract)
Arrested coarsening and large density fluctuations in driven particle mixtures in two dimensions, MO Lavrentovich and D Bolmatov and JMY Carrillo, NEW JOURNAL OF PHYSICS, 25, 033006 (2023). (DOI: 10.1088/1367-2630/acb794) (abstract)
Crosslinking Rapidly Cured Epoxy Resin Thermosets: Experimental and Computational Modeling and Simulation Study, A Al-Qatatsheh and JC Capricho and P Raiteri and S Juodkazis and N Salim and N Hameed, POLYMERS, 15, 1325 (2023). (DOI: 10.3390/polym15051325) (abstract)
Atomic simulations of primary irradiation damage in U-Mo-Xe system, WH Ouyang and JB Liu and WS Lai and JH Li and BX Liu, CHINESE PHYSICS B, 32, 036101 (2023). (DOI: 10.1088/1674-1056/ac9366) (abstract)
Dispersion Free Energy of Carbon Nanotubes in Water Systems, R Jono and S Tejima and JI Fujita, CHEMISTRY LETTERS, 52, 156-159 (2023). (DOI: 10.1246/cl.230011) (abstract)
A molecular dynamics study of atomic diffusion effects on thermomechanical properties applying laser additive alloying process for the Cantor high entropy alloy, M Farias and H Hu and SS Zhang and JZ Li and B Xu, JOURNAL OF MANUFACTURING PROCESSES, 91, 149-166 (2023). (DOI: 10.1016/j.jmapro.2023.02.016) (abstract)
Two-Dimensional Carbon Networks with a Negative Poisson's Ratio, H Yuan and G Huang and GZ Qin and LC Zhang and Y Xie and YP Chen, CRYSTALS, 13, 442 (2023). (DOI: 10.3390/cryst13030442) (abstract)
Study on Interface Mechanical Properties of Graphene/Copper Matrix Composites, DB Li and YK Liu and QL Liu, APPLIED SCIENCES-BASEL, 13, 3559 (2023). (DOI: 10.3390/app13063559) (abstract)
Effect of Grain-Size in Nanocrystalline Tungsten on Hardness and Dislocation Density: A Molecular Dynamics Study, T Karafi and A Tahiri and H Chabba and M Idiri and B Boubeker, CRYSTALS, 13, 469 (2023). (DOI: 10.3390/cryst13030469) (abstract)
The LINC Complex Inhibits Excessive Chromatin Repression, DA Pavlov and CP Unnikannan and D Lorber and G Bajpai and T Olender and E Stoops and A Reuveny and S Safran and T Volk, CELLS, 12, 932 (2023). (DOI: 10.3390/cells12060932) (abstract)
Effect of Segregation on Deformation Behaviour of Nanoscale CoCrCuFeNi High-Entropy Alloy, AM Kazakov and AV Yakhin and EZ Karimov and RI Babicheva and AA Kistanov and EA Korznikova, APPLIED SCIENCES-BASEL, 13, 4013 (2023). (DOI: 10.3390/app13064013) (abstract)
Appropriate clusterset selection for the prediction of thermodynamic properties of liquid water with QCE theory, FH Hashim and F Yu and EI Izgorodina, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 9846-9858 (2023). (DOI: 10.1039/d2cp03712b) (abstract)
Combining Machine Learning and Molecular Dynamics to Predict Mechanical Properties and Microstructural Evolution of FeNiCrCoCu High-Entropy Alloys, JG Yu and FP Yu and Q Fu and G Zhao and CY Gong and MC Wang and QX Zhang, NANOMATERIALS, 13, 968 (2023). (DOI: 10.3390/nano13060968) (abstract)
A Study on the Effect of Doping Metallic Nanoparticles on Fracture Properties of Polylactic Acid Nanofibres via Molecular Dynamics Simulation, R Izadi and P Trovalusci and N Fantuzzi, NANOMATERIALS, 13, 989 (2023). (DOI: 10.3390/nano13060989) (abstract)
Equation of State, Compressibility, and Vibrational Properties of Brucite over Wide Pressure and Temperature Ranges: Atomistic Computer Simulations with the Modified ClayFF Classical Force Field, EV Tararushkin and VV Pisarev and AG Kalinichev, MINERALS, 13, 408 (2023). (DOI: 10.3390/min13030408) (abstract)
Coexisting lattice contractions and expansions with decreasing thicknesses of Cu (100) nano-films, SM An and XY Gao and X Zhang and X Chen and JW Xian and Y Liu and B Sun and HF Liu and HF Song, CHINESE PHYSICS B, 32, 036804 (2023). (DOI: 10.1088/1674-1056/ac76b5) (abstract)
Molecular Dynamics Simulation on Nanoindentation of M50 Bearing Steel, XY Hu and L Yang and XK Wei and H Wang and GR Fu, MATERIALS, 16, 2386 (2023). (DOI: 10.3390/ma16062386) (abstract)
Study on the Nano-Friction Behavior of Nickel-Based Ag Film Composites Based on Molecular Dynamics, WB Chen and WH Chen and ZX Zhu and M Zheng and XC Wei and TZ Shi and DF Qu, LUBRICANTS, 11, 110 (2023). (DOI: 10.3390/lubricants11030110) (abstract)
A multiscale model for mechanical and fracture behavior of calcium- silicate-hydrate: From molecular dynamics to Peridynamics, W Zhang and YT Ma and DS Hou and HZ Zhang and BQ Dong, THEORETICAL AND APPLIED FRACTURE MECHANICS, 124, 103816 (2023). (DOI: 10.1016/j.tafmec.2023.103816) (abstract)
Experimental and simulation studies on flame characteristics and soot formation of C2H2 jet flames, W Lu and Q Mao and FM Chu and D Yu and JJ Kuang and D Wang and ZH Zheng and ZY Tian, FUEL, 343, 127814 (2023). (DOI: 10.1016/j.fuel.2023.127814) (abstract)
Molecular Dynamics Simulation Study on the Influence of the Abrasive Flow Process on the Cutting of Iron-Carbon Alloys (α-Fe), JY Li and ZG Zhao and JW Li and FJ Xiao and RX Qiu and HC Xie and WQ Meng, MICROMACHINES, 14, 703 (2023). (DOI: 10.3390/mi14030703) (abstract)
Topological defects in silicene, IV Kosarev and AA Kistanov and RI Babicheva and EA Korznikova and JA Baimova and SV Dmitriev, EPL, 141, 66001 (2023). (DOI: 10.1209/0295-5075/acbfda) (abstract)
Systematic atomic structure datasets for machine learning potentials: Application to defects in magnesium, M Poul and L Huber and E Bitzek and J Neugebauer, PHYSICAL REVIEW B, 107, 104103 (2023). (DOI: 10.1103/PhysRevB.107.104103) (abstract)
Liquid-Crystal Structure Inheritance in Machine Learning Potentials for Network-Forming Systems, IA Balyakin and RE Ryltsev and NM Chtchelkatchev, JETP LETTERS, 117, 370-376 (2023). (DOI: 10.1134/S0021364023600234) (abstract)
Experimental and theoretical study of synthesis and properties of Cu2O/TiO2 heterojunction for photoelectrochemical purposes, F Matamala-Troncoso and C Sáez-Navarrete and J Mejía-López and G García and J Rebolledo-Oyarce and CK Nguyen and DR MacFarlane and M Isaacs, SURFACES AND INTERFACES, 37, 102751 (2023). (DOI: 10.1016/j.surfin.2023.102751) (abstract)
Bonding Duality and Optoelectronic Properties of Bilayer Carbon Structures Based on the T12 Phase and Penta-Graphene, AN Toksumakov and VS Baidyshev and DG Kvashnin and ZI Popov, JETP LETTERS, 117, 441-448 (2023). (DOI: 10.1134/S0021364023600283) (abstract)
Rocket-Released Neutral Clouds in the Ionosphere: Formation, Evolution, and Detection, AC Fletcher and C Crabtree and G Ganguli and C Siefring and AR Soto-Chavez and C Netwall, JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS, 128, e2022JA031039 (2023). (DOI: 10.1029/2022JA031039) (abstract)
Electrical noise in electrolytes: a theoretical perspective, THN Minh and J Kim and G Pireddu and I Chubak and S Nair and B Rotenberg, FARADAY DISCUSSIONS, 246, 198-224 (2023). (DOI: 10.1039/d3fd00026e) (abstract)
Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials, T Plé and N Mauger and O Adjoua and TJ Inizan and L Lagardère and S Huppert and JP Piquemal, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 1432-1445 (2023). (DOI: 10.1021/acs.jctc.2c01233) (abstract)
Investigation of point defect evolution and Voronoi cluster analysis for magnesium during nanoindentation, P Goswami and S Pal and M Gupta, JOURNAL OF MAGNESIUM AND ALLOYS, 11, 1029-1042 (2023). (DOI: 10.1016/j.jma.2022.11.017) (abstract)
Universal structural properties of three-dimensional and two- dimensional melts, BA Klumov, PHYSICS-USPEKHI, 66, 288-311 (2023). (DOI: 10.3367/UFNe.2022.09.039237) (abstract)
A deep learning approach to predict thermophysical properties of metastable liquid Ti-Ni-Cr-Al alloy, RL Xiao and Q Wang and JY Qin and JF Zhao and Y Ruan and HP Wang and H Li and B Wei, JOURNAL OF APPLIED PHYSICS, 133, 085102 (2023). (DOI: 10.1063/5.0138001) (abstract)
Mechanistic elucidation of shock response of bis(1,2,4-oxadiazole)bis(methylene) dinitrate (BOM): A ReaxFF molecular dynamics investigation, R Pritom and MS Nahian and R Jayan and MM Islam, JOURNAL OF APPLIED PHYSICS, 133, 085101 (2023). (DOI: 10.1063/5.0124675) (abstract)
Machine learning coarse-grained models of dissolutive wetting: a droplet on soluble surfaces, Q Miao and QZ Yuan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 7487-7495 (2023). (DOI: 10.1039/d3cp00112a) (abstract)
A study of grain boundary effects on the stress-induced martensitic transformation and superelasticity in NiTi alloy via atomistic simulation, S Liu and CB Ke and S Cao and X Ma and YF Xu and XP Zhang, JOURNAL OF APPLIED PHYSICS, 133, 085106 (2023). (DOI: 10.1063/5.0134274) (abstract)
Mechanical Behavior and Physical Properties of Mg Binary Alloys via Y-doping: Molecular Dynamic Study, F Gao and Q Yang and JG Du and G Jiang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 6738-6746 (2023). (DOI: 10.1007/s11665-022-07609-3) (abstract)
A "short blanket" dilemma for a state-of-the-art neural network potential for water: Reproducing experimental properties or the physics of the underlying many-body interactions?, YG Zhai and A Caruso and SL Bore and ZS Luo and F Paesani, JOURNAL OF CHEMICAL PHYSICS, 158, 084111 (2023). (DOI: 10.1063/5.0142843) (abstract)
A neural network parametrized coagulation rate model for <3 nm titanium dioxide nanoclusters, T Tamadate and S Yang and CJ Hogan, JOURNAL OF CHEMICAL PHYSICS, 158, 084301 (2023). (DOI: 10.1063/5.0136592) (abstract)
Molecular understanding of the Helmholtz capacitance difference between Cu(100) and graphene electrodes, XY Li and XF Jin and XH Yang and X Wang and JB Le and J Cheng, JOURNAL OF CHEMICAL PHYSICS, 158, 084701 (2023). (DOI: 10.1063/5.0139534) (abstract)
Damping of aluminum-matrix composite reinforced by carbon nanotube: Multiscale modeling and characteristics, F Wang and L Li and HS Tang and XL Wang and YJ Hu, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 66, 1062-1074 (2023). (DOI: 10.1007/s11431-022-2297-3) (abstract)
The dynamics of shear band propagation in metallic glasses, J Luo and LP Huang and YF Shi and BH Deng, ACTA MATERIALIA, 248, 118787 (2023). (DOI: 10.1016/j.actamat.2023.118787) (abstract)
Simulation on shear deformation property of nano-polycrystalline Ni-Co alloy with concentration gradient, XT Chen and X Guo and JQ Ren and HT Xue and YT Ding and XF Lu, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 37 (2023). (DOI: 10.1142/S0217979223502594) (abstract)
Sustainable steady-state serrated flow induced by modulating deformation sequence in bulk metallic glass, WH Ryu and WS Ko and H Isano and R Yamada and H Ahn and GH Yoo and KN Yoon and ES Park and J Saida, JOURNAL OF ALLOYS AND COMPOUNDS, 946, 169308 (2023). (DOI: 10.1016/j.jallcom.2023.169308) (abstract)
Atomic study of the trapped and migration patterns of point defects around screw dislocation in tungsten, BC Xu and XC Li and JL Wang and XL Zhao and YW Li and XD Pan and HS Zhou and GN Luo, NUCLEAR MATERIALS AND ENERGY, 34, 101400 (2023). (DOI: 10.1016/j.nme.2023.101400) (abstract)
Revealing multiple strengthening transitions in crystalline-amorphous nanolaminates through molecular dynamics, F Shuang and B Wang and K Aifantis, MATERIALS TODAY COMMUNICATIONS, 35, 105675 (2023). (DOI: 10.1016/j.mtcomm.2023.105675) (abstract)
Surface enrichment dictates block copolymer orientation, S Bae and MM Noack and KG Yager, NANOSCALE, 15, 6901-6912 (2023). (DOI: 10.1039/d3nr00095h) (abstract)
Giant Gateable Osmotic Power Generation from a Goldilocks Two- Dimensional Polymer, BR Cheng and Y Zhong and YQ Qiu and S Vaikuntanathan and J Park, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 5261-5269 (2023). (DOI: 10.1021/jacs.2c12853) (abstract)
Thermodynamics of diamond formation from hydrocarbon mixtures in planets, BQ Cheng and S Hamel and M Bethkenhagen, NATURE COMMUNICATIONS, 14, 1104 (2023). (DOI: 10.1038/s41467-023-36841-1) (abstract)
Resonant increase of ionic conductance of yttria-stabilized zirconia in an alternating external electric field, AV Rozhkov and SK Ignatov and EV Suleimanov, JOURNAL OF SOLID STATE ELECTROCHEMISTRY, 27, 1177-1184 (2023). (DOI: 10.1007/s10008-023-05420-1) (abstract)
Polyamide membranes with nanoscale ordered structures for fast permeation and highly selective ion-ion separation, CW Zhao and YJ Zhang and YW Jia and BJ Li and WJ Tang and CN Shang and R Mo and P Li and SM Liu and S Zhang, NATURE COMMUNICATIONS, 14, 1112 (2023). (DOI: 10.1038/s41467-023-36848-8) (abstract)
Probing plastic mechanisms in gradient dual-phase high-entropy alloys under nanoindentation, ZY Zhao and JX Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 946, 169424 (2023). (DOI: 10.1016/j.jallcom.2023.169424) (abstract)
Network dynamics: a computational framework for the simulation of the glassy state, GG Vogiatzis and LCA van Breemen and M Huetter and DN Theodorou, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 1013-1029 (2023). (DOI: 10.1039/d2me00256f) (abstract)
Atomistic simulations of defect clustering evolution in heavily irradiated Ti35 alloy, H Huang and LJR Ma and TC Liu and B Cai and H Li and Q Peng, VACUUM, 211, 111952 (2023). (DOI: 10.1016/j.vacuum.2023.111952) (abstract)
Controlling interfacial composition and improvement in bonding strength of compound casted Al/steel bimetal via Cr interlayer, D Zhang and GW Zhang and H Yu and WZ Lv and K Wen and H Xu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 23, 4385-4395 (2023). (DOI: 10.1016/j.jmrt.2023.02.053) (abstract)
Spherical PEG/SiO2 promising agents for Lamivudine antiviral drug delivery, a molecular dynamics simulation study, S Razzaghi and M Vafaee and B Kharazian and M Nasrollahpour, SCIENTIFIC REPORTS, 13, 3323 (2023). (DOI: 10.1038/s41598-023-30493-3) (abstract)
Laser-Induced Transient Self-Organization of TiNx Nano-Filament Percolated Networks for High Performance Surface-Mountable Filter Capacitors, FC Wang and ZB Guo and ZY Wang and HJ Zhu and GY Zhao and CJ Chen and MJ Liu and R Sun and FY Kang and CP Wong and C Yang, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202210038) (abstract)
The Sluggish Diffusion of Cations in CeO2 Probed through Molecular Dynamics and Metadynamics Simulations, S Körfer and A Bonkowski and J Kler and P Hatton and BP Uberuaga and RA De Souza, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202201788) (abstract)
Insights into the role of Nb segregation on grain boundary structural transition and mechanical response in a Ni-Nb system, RK Jha and P Bhuyan and S Mandal and S Pal, MATERIALS CHEMISTRY AND PHYSICS, 299, 127531 (2023). (DOI: 10.1016/j.matchemphys.2023.127531) (abstract)
Atomistic insight of torsional behavior of CNT-nanocrystalline Al nanocomposites, PN Babu and BSK Gargeya and BC Ray and S Pal, DIAMOND AND RELATED MATERIALS, 134, 109768 (2023). (DOI: 10.1016/j.diamond.2023.109768) (abstract)
Theoretical study on uniaxial compressive mechanical properties of three-dimensional graphene, XL Li and JG Guo, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 249, 108250 (2023). (DOI: 10.1016/j.ijmecsci.2023.108250) (abstract)
Generating nano-incised graphene kirigami membrane via selective tearing, SJ Lu and Y Gao and WQ Chen and JY Zhang and ZH Wang and J Zhang and YM Liu, SEPARATION AND PURIFICATION TECHNOLOGY, 313, 123467 (2023). (DOI: 10.1016/j.seppur.2023.123467) (abstract)
Rheological analysis and molecular dynamics modeling of Ultra-High Performance Concrete for wet-mix spraying, F Chen and R Yang and ZY Wang and G Zhang and R Yu, JOURNAL OF BUILDING ENGINEERING, 68, 106167 (2023). (DOI: 10.1016/j.jobe.2023.106167) (abstract)
Atomistic modeling to the investigation of irradiation effect on optical properties of LiI/ZnS scintillator in a research reactor-based neutron radiography facility, MH Rahimi and H Jafari and SAH Feghhi and SM Zamzamian, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 538, 1-7 (2023). (DOI: 10.1016/j.nimb.2023.02.025) (abstract)
Molecular mechanisms of thickness-dependent water desalination in polyamide reverse-osmosis membranes, JL He and T Arbaugh and D Nguyen and WK Xian and EMV Hoek and JR McCutcheon and Y Li, JOURNAL OF MEMBRANE SCIENCE, 674, 121498 (2023). (DOI: 10.1016/j.memsci.2023.121498) (abstract)
Structural Spectrum of 2D Materials in Solution: Toward Establishing 2D Assemblies' Digital Factory, LF Wei and JG Lin and C Chen and L Yu and CH Lu and F Liu, ADVANCED MATERIALS INTERFACES, 10 (2023). (DOI: 10.1002/admi.202202310) (abstract)
Molecular simulation and experimental analysis on co-aging behaviors of SBS modifier and asphalt in SBS-modified asphalt, GJ Xu and YS Yao and M Wu and YL Zhao, MOLECULAR SIMULATION, 49, 629-642 (2023). (DOI: 10.1080/08927022.2023.2182134) (abstract)
Nanoindentation and nanotribology behaviors of open-cell metallic glass nanofoams, YH Zhang and JF Xu and YQ Hu and SH Ding and WW Wu and R Xia, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 249, 108254 (2023). (DOI: 10.1016/j.ijmecsci.2023.108254) (abstract)
A multiscale and multiphysics framework to simulate radiation damage in nano-crystalline materials, M Hendy and M Ponga, JOURNAL OF NUCLEAR MATERIALS, 578, 154347 (2023). (DOI: 10.1016/j.jnucmat.2023.154347) (abstract)
A monofluoride ether-based electrolyte solution for fast-charging and low-temperature non-aqueous lithium metal batteries, GZ Zhang and J Chang and LG Wang and JW Li and CY Wang and R Wang and GL Shi and K Yu and W Huang and HH Zheng and TP Wu and YH Deng and J Lu, NATURE COMMUNICATIONS, 14, 1081 (2023). (DOI: 10.1038/s41467-023-36793-6) (abstract)
Polymer simulations guide the detection and quantification of chromatin loop extrusion by imaging, T Sabaté and B Lelandais and E Bertrand and C Zimmer, NUCLEIC ACIDS RESEARCH, 51, 2614-2632 (2023). (DOI: 10.1093/nar/gkad034) (abstract)
Surface-Dependent Adhesion Properties of Graphene on Diamonds for the Fabrication of Nanodevices: A Molecular Dynamics Investigation, SD Chen and QS Bai and SC Wang and HF Wang and WM Guo and YH Dou, ACS APPLIED NANO MATERIALS, 6, 2942-2951 (2023). (DOI: 10.1021/acsanm.2c05309) (abstract)
Pseudo-Elasticity and Variable Electro-Conductivity Mediated by Size- Dependent Deformation Twinning in Molybdenum Nanocrystals, HY Peng and YX Hou and WW Meng and H Zheng and LG Zhao and Y Zhang and KX Li and PL Zhao and T Liu and SF Jia and JB Wang, SMALL, 19 (2023). (DOI: 10.1002/smll.202206380) (abstract)
Investigation of bubble nucleation on inhomogeneous wettability surfaces, ZY Wang and Z Cui and Q Cao and W Shao, MOLECULAR SIMULATION, 49, 608-616 (2023). (DOI: 10.1080/08927022.2023.2181018) (abstract)
Carbon nanowires made by the insertion-and-fusion method toward carbon- hydrogen nanoelectronics, F Liu and QQ Wang and YC Tang and W Du and WW Chang and ZW Fu and XL Zhao and Y Liu, NANOSCALE, 15, 6143-6155 (2023). (DOI: 10.1039/d3nr00386h) (abstract)
Thermal transport in graphene-HMX composites with grafted interface, ZQ Cao and XY Huang and YQ Wang and CY Zhang and XG Xue and GS He and HY Wang and YX Ni, JOURNAL OF MATERIALS SCIENCE, 58, 4668-4678 (2023). (DOI: 10.1007/s10853-023-08299-5) (abstract)
From Green-Kubo to the full Boltzmann kinetic approach to heat transport in crystals and glasses, A Fiorentino and S Baroni, PHYSICAL REVIEW B, 107, 054311 (2023). (DOI: 10.1103/PhysRevB.107.054311) (abstract)
Stress-induced phase transformation and phase boundary sliding in Ti: An atomically resolved in-situ analysis, ZD Kou and XT Li and R Huang and LX Yang and YQ Yang and T Feng and S Lan and G Wilde and QQ Lai and S Tang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 152, 30-36 (2023). (DOI: 10.1016/j.jmst.2022.12.029) (abstract)
Mechanical Properties and Microstructure Evolution of Cryorolled AlCoCrFeNi-Reinforced Aluminum Matrix Composites Tensile Tested at Room and Cryogenic Temperatures, KG Luo and G Lei and SL Liu and CR Kong and HL Yu, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 54, 2292-2310 (2023). (DOI: 10.1007/s11661-023-07012-0) (abstract)
Phonon-Induced Localization of Excitons in Molecular Crystals from First Principles, AM Alvertis and JB Haber and EA Engel and S Sharifzadeh and JB Neaton, PHYSICAL REVIEW LETTERS, 130, 086401 (2023). (DOI: 10.1103/PhysRevLett.130.086401) (abstract)
Path-integral molecular dynamics predictions of equilibrium H and O isotope fractionations between brucite and water, CH Gao and YN Zhang and Q Liu and YH Yang and Y Liu, GEOCHIMICA ET COSMOCHIMICA ACTA, 346, 207-222 (2023). (DOI: 10.1016/j.gca.2023.02.004) (abstract)
Unraveling the ultrahigh modulus of resilience of Core-Shell SU-8 nanocomposite nanopillars fabricated by vapor-phase infiltration, ZY Li and JL He and A Subramanian and N Tiwale and KJ Dusoe and CY Nam and Y Li and SW Lee, MATERIALS & DESIGN, 227, 111770 (2023). (DOI: 10.1016/j.matdes.2023.111770) (abstract)
Physics-separating artificial neural networks for predicting initial stages of Al sputtering and thin film deposition in Ar plasma discharges, T Gergs and T Mussenbrock and J Trieschmann, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 084003 (2023). (DOI: 10.1088/1361-6463/acb6a4) (abstract)
Multiscale simulations of nanofluidics: Recent progress and perspective, CX Xie and H Li, WILEY INTERDISCIPLINARY REVIEWS- COMPUTATIONAL MOLECULAR SCIENCE, 13 (2023). (DOI: 10.1002/wcms.1661) (abstract)
Insights on oxide ion transport in yttria-doped ceria from molecular dynamics simulations, S Madhual and PP Kumar, JOURNAL OF MATERIALS SCIENCE, 58, 4499-4512 (2023). (DOI: 10.1007/s10853-023-08275-z) (abstract)
Nanoscale crack propagation in clay with water adsorption through reactive MD modeling, Z Zhang and XY Song, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 47, 1103-1133 (2023). (DOI: 10.1002/nag.3507) (abstract)
Aggregation and disaggregation processes in clusters of particles under flow: Simple numerical and theoretical insights, LV Bouthier and R Castellani and S Manneville and A Poulesquen and R Valette and E Hachem, PHYSICAL REVIEW FLUIDS, 8, 023304 (2023). (DOI: 10.1103/PhysRevFluids.8.023304) (abstract)
Machine learning quantitatively characterizes the deformation and destruction of explosive molecules, KN Zhang and L Chen and T Zhang and JY Lu and DY Liu and JY Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 8692-8704 (2023). (DOI: 10.1039/d2cp04623g) (abstract)
Electrostatic Fields Stimulate Absorption of Small Neutral Molecules in Gradient Polyelectrolyte Brushes, LA Smook and S de Beer, CHEMPHYSCHEM (2023). (DOI: 10.1002/cphc.202300003) (abstract)
Oxygen Vacancy Diffusion in Rutile TiO2: Insight from Deep Neural Network Potential Simulations, ZH Wu and WJ Yin and B Wen and DW Ma and LM Liu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2208-2214 (2023). (DOI: 10.1021/acs.jpclett.2c03827) (abstract)
A general expression for the statistical error in a diffusion coefficient obtained from a solid-state molecular-dynamics simulation, AL Usler and D Kemp and A Bonkowski and RA De Souza, JOURNAL OF COMPUTATIONAL CHEMISTRY, 44, 1347-1359 (2023). (DOI: 10.1002/jcc.27090) (abstract)
Theoretical study of void collapse and hot spot formation mechanism for energetic material, Y Long and J Chen, PHILOSOPHICAL MAGAZINE, 103, 915-932 (2023). (DOI: 10.1080/14786435.2023.2177360) (abstract)
Boron Nitride Nanotubes: Force Field Parameterization, Epoxy Interactions, and Comparison with Carbon Nanotubes for High- Performance Composite Materials, SS Bamane and MB Jakubinek and K Kanhaiya and B Ashrafi and H Heinz and GM Odegard, ACS APPLIED NANO MATERIALS, 6, 3513-3524 (2023). (DOI: 10.1021/acsanm.2c05285) (abstract)
Deformation Driven Deswelling of Brush Gels, M Jacobs and Y Tian and AV Dobrynin, MACROMOLECULES, 56, 2209-2216 (2023). (DOI: 10.1021/acs.macromol.2c02385) (abstract)
Toward Atomistic Understanding of Materials with the Conversion- Alloying Mechanism in Li-Ion Batteries, H Park and ACT van Duin and AY Koposov, CHEMISTRY OF MATERIALS (2023). (DOI: 10.1021/acs.chemmater.2c03603) (abstract)
Anticorrosion Effect of Terephthalamide Core: Bis(2-hydroxybenzoic Acid) for Steel in Biogasoline, CD Trinh and YBN Tran and PTK Nguyen and TA Nguyen and PSN Dong and VK Nguyen and V Nguyen-Si, ENERGY & FUELS, 37, 4429-4445 (2023). (DOI: 10.1021/acs.energyfuels.2c04008) (abstract)
GAFF-AIC: reoptimisation of the GAFF force field for realistic densities and viscosities in aromatic isocyanates, VA Deshmukh and TD Kühne and JA Gámez, MOLECULAR SIMULATION, 49, 576-588 (2023). (DOI: 10.1080/08927022.2023.2178234) (abstract)
Water-driven expansion of boron nitride nanosheets for self-healing tobermorite composite, JL Liu and N Hu and CL Chow and D Lau, COMPOSITES SCIENCE AND TECHNOLOGY, 235, 109954 (2023). (DOI: 10.1016/j.compscitech.2023.109954) (abstract)
Multiscale Modeling of Metal-Oxide-Metal Conductive Bridging Random- Access Memory Cells: From Ab Initio to Finite-Element Calculations, J Aeschlimann and F Ducry and C Weilenmann and J Leuthold and A Emboras and M Luisier, PHYSICAL REVIEW APPLIED, 19, 024058 (2023). (DOI: 10.1103/PhysRevApplied.19.024058) (abstract)
Towards the realisation of high permi-selective MoS2 membrane for water desalination, PO Oviroh and TC Jen and JW Ren and A van Duin, NPJ CLEAN WATER, 6, 14 (2023). (DOI: 10.1038/s41545-023-00228-y) (abstract)
Interface enhancing strategy for low-temperature bonding of Ag-based nanoalloy, Q Jia and ZY Deng and L Liu and HQ Zhang and WA Wang and LM Ma and F Guo and GS Zou, MATERIALS LETTERS, 339, 134050 (2023). (DOI: 10.1016/j.matlet.2023.134050) (abstract)
Molecular dynamics simulations of displacement cascades in vanadium: Generation and types of dislocation loops, RY Qiu and YC Chen and N Gao and XF He and YK Dou and W Yang and WY Hu and HQ Deng, NUCLEAR MATERIALS AND ENERGY, 34, 101394 (2023). (DOI: 10.1016/j.nme.2023.101394) (abstract)
Energy harvesting from mechanical vibrations: self-rectification effect, G Ghashami and M Mahnama and MM Zand and SMV Allaei and M López-Suárez, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 14400-14405 (2023). (DOI: 10.1039/d2cp04168e) (abstract)
A Machine Learning-Combined Flexible Sensor for Tactile Detection and Voice Recognition, JW Xie and YZ Zhao and DZ Zhu and JQ Li and M Qiao and GZ He and SF Deng and JF Yan, ACS APPLIED MATERIALS & INTERFACES, 15, 12551-12559 (2023). (DOI: 10.1021/acsami.2c22287) (abstract)
Tuning nonequilibrium phase transitions with inertia, AK Omar and K Klymko and T GrandPre and PL Geissler and JF Brady, JOURNAL OF CHEMICAL PHYSICS, 158, 074904 (2023). (DOI: 10.1063/5.0138256) (abstract)
Rheology of Pseudomonas fluorescens biofilms: From experiments to predictive DPD mesoscopic modeling, J Martín-Roca and V Bianco and F Alarcon and AK Monnappa and P Natale and F Monroy and B Orgaz and I Lopez-Montero and C Valeriani, JOURNAL OF CHEMICAL PHYSICS, 158, 074902 (2023). (DOI: 10.1063/5.0131935) (abstract)
Molecular Dynamics Study on Mechanical Properties of CO2-N2 Heteroclathrate Hydrates, F Zhang and H Ni and Y Wang and FJ Xia and BJ Wei and XF Liu, CRYSTAL GROWTH & DESIGN, 23, 2239-2247 (2023). (DOI: 10.1021/acs.cgd.2c01292) (abstract)
Atomistic simulation of soft porous coordination polymers, JE Carpenter and YJ Colón, JOURNAL OF CHEMICAL PHYSICS, 158 (2023). (DOI: 10.1063/5.0131179) (abstract)
Influence of B-site substituent Ce on thermophysical, oxygen diffusion, and mechanical properties of La2Zr2O7, JW Che and XY Liu and XZ Wang and KP Furlan and SL Zhang, CERAMICS INTERNATIONAL, 49, 10936-10945 (2023). (DOI: 10.1016/j.ceramint.2022.11.288) (abstract)
Tamping effect during additive manufacturing of copper coating by cold spray: A comprehensive molecular dynamics study, P Gao and C Zhang and R Wang and GY Deng and JQ Li and LH Su, ADDITIVE MANUFACTURING, 66, 103448 (2023). (DOI: 10.1016/j.addma.2023.103448) (abstract)
Structure and elasticity of model disordered, polydisperse, and defect- free polymer networks, V Sorichetti and A Ninarello and J Ruiz-Franco and V Hugouvieux and E Zaccarelli and C Micheletti and W Kob and L Rovigatti, JOURNAL OF CHEMICAL PHYSICS, 158, 074905 (2023). (DOI: 10.1063/5.0134271) (abstract)
Theoretical insight into the competitive effect of CO2 and additive H2O in coke gasification, L Liang and Z Sun and H Zhang and HD Liu and JP Wang and GY Li and YH Liang, CHEMICAL ENGINEERING JOURNAL, 461, 142003 (2023). (DOI: 10.1016/j.cej.2023.142003) (abstract)
Solute trapping and solute drag during non-equilibrium solidification of Fe-Cr alloys, EA Antillon and CA Hareland and PW Voorhees, ACTA MATERIALIA, 248, 118769 (2023). (DOI: 10.1016/j.actamat.2023.118769) (abstract)
Effect of surface on internal structure and apparent lattice parameter of nanocrystalline SiC grains modelled by molecular dynamics simulations, S Stelmakh and S Gierlotka and K Skrobas and K Stefanska- Skrobas and B Palosz, SURFACE SCIENCE, 732, 122259 (2023). (DOI: 10.1016/j.susc.2023.122259) (abstract)
Mechanical and thermal properties of graphyne-coated carbon nanotubes: a molecular dynamics simulation on one-dimensional all-carbon van der Waals heterostructures, J Li and PH Ying and T Liang and Y Du and JL Zhou and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 8651-8663 (2023). (DOI: 10.1039/d2cp05673a) (abstract)
Thermo-mechanical analysis of hydrogen permeation in lubricated rubbing contacts, EA Esfahani and FS Nogorani and MN Esfahani, TRIBOLOGY INTERNATIONAL, 182, 108355 (2023). (DOI: 10.1016/j.triboint.2023.108355) (abstract)
Reactive laser synthesis of ultra-high-temperature ceramics HfC, ZrC, TiC, HfN, ZrN, and TiN for additive manufacturing, AB Peters and CH Wang and DJ Zhang and A Hernandez and DC Nagle and T Mueller and JB Spicer, CERAMICS INTERNATIONAL, 49, 11204-11229 (2023). (DOI: 10.1016/j.ceramint.2022.11.319) (abstract)
A critical review on molecular dynamics applied to structure fracture and failure analysis, MM Wang and A Incecik and CS Yang and MK Gupta and G Królczyk and D Andriukaitis and Z Li, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 150, 413-422 (2023). (DOI: 10.1016/j.enganabound.2023.02.028) (abstract)
Effect of TiO2 nanoparticles on the mass transfer process of absorption of toluene: Experimental investigation and molecular dynamics simulation, Q Yi and XY Hao and XN Li and HJ Dong and LY Sun, JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 11, 109474 (2023). (DOI: 10.1016/j.jece.2023.109474) (abstract)
Effect of electronic stopping in molecular dynamics simulations of collision cascades in gallium arsenide, JL Teunissen and T Jarrin and N Richard and NE Koval and DM Santiburcio and J Kohanoff and E Artacho and F Cleri and F Da Pieve, PHYSICAL REVIEW MATERIALS, 7, 025404 (2023). (DOI: 10.1103/PhysRevMaterials.7.025404) (abstract)
Ligand-Triggered Self-Assembly of Flexible Carbon Dot Nanoribbons for Optoelectronic Memristor Devices and Neuromorphic Computing, L Ai and YF Pei and ZQ Song and X Yong and HQ Song and GJ Liu and MJ Nie and GIN Waterhouse and XB Yan and SY Lu, ADVANCED SCIENCE, 10 (2023). (DOI: 10.1002/advs.202207688) (abstract)
Utilizing Machine Learning to Greatly Expand the Range and Accuracy of Bottom-Up Coarse-Grained Models through Virtual Particles, PG Sahrmann and TD Loose and AEP Durumeric and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4402-4413 (2023). (DOI: 10.1021/acs.jctc.2c01183) (abstract)
Comparison of Force Fields for the Prediction of Thermophysical Properties of Long Linear and Branched Alkanes, S Schmitt and F Fleckenstein and H Hasse and S Stephan, JOURNAL OF PHYSICAL CHEMISTRY B (2023). (DOI: 10.1021/acs.jpcb.2c07997) (abstract)
Thermal transport across copper-water interfaces according to deep potential molecular dynamics, ZQ Li and XY Tan and ZW Fu and LH Liu and JY Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 6746-6756 (2023). (DOI: 10.1039/d2cp05530a) (abstract)
The surface effect on the mechanical behavior of MG nanowires: A molecular dynamic simulation, ZX Song and W Luo and YY Zhu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 606, 122224 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122224) (abstract)
Prediction of photogalvanic effect enhancement in Janus transition metal dichalcogenide monolayers induced by spontaneous curling, NZ Sun and H Ye and RG Quhe and YM Liu and MC Wang, APPLIED SURFACE SCIENCE, 619, 156730 (2023). (DOI: 10.1016/j.apsusc.2023.156730) (abstract)
Molecular dynamics simulation of effects of Al on the evolution of displacement cascades in AlxCoCrFeNi high entropy alloys, R Wang and ZW Chen and Y Shu and YP Lin and ZX Liu and HQ Deng and WY Hu and TF Yang, JOURNAL OF NUCLEAR MATERIALS, 577, 154342 (2023). (DOI: 10.1016/j.jnucmat.2023.154342) (abstract)
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Enhanced graphene oxide adhesion on steel surface through boronizing functionalization treatment: Toward the robust ultralow friction, SC Yin and HX Wu and XB Yi and ZY Huang and CP Ye and PF Li and YX Zhang and JQ Shi and K Hua and HF Wang, CARBON, 206, 201-210 (2023). (DOI: 10.1016/j.carbon.2023.02.045) (abstract)
Early-Stage Liquid Infiltration in Nanoconfinements, D Datta and AK Agarwal and H Hu and M Chakraborty and S DasGupta, LANGMUIR, 3301-3311 (2023). (DOI: 10.1021/acs.langmuir.2c03154) (abstract)
A force field for bio-polymers in ionic liquids (BILFF) - part 2: cellulose in EMImOAc/water mixtures, E Roos and D Sebastiani and M Brehm, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 8755-8766 (2023). (DOI: 10.1039/d2cp05636d) (abstract)
Molecular dynamics simulation study on mechanicalproperties of Janus MoSSe monolayer br, Z Yu-Hang and L Xiao-Bao and Z Chun-Xiao and W Mei- Qin and P Yu-Xue, ACTA PHYSICA SINICA, 72, 046201 (2023). (DOI: 10.7498/aps.72.20221815) (abstract)
Molecular dynamics simulation of thermal characteristics of globulin protein dissolved in dilute salt solutions using equilibrium and non- equilibrium methods, H Peng and LP Dang and D Toghraie, JOURNAL OF THERMAL BIOLOGY, 113, 103505 (2023). (DOI: 10.1016/j.jtherbio.2023.103505) (abstract)
Molecular Dynamics Studies of Primary Irradiation Damage in α-Type Ti35 Alloy, LJR Ma and TT Liu and B Cai and ZX Liu and GP Zhang and JT Li and H Li and H Huang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 260 (2023). (DOI: 10.1002/pssb.202200560) (abstract)
Surface and Constriction Engineering of Nanoparticle Based Structures Towards Ultra-Low Thermal Conductivity as Prospective Thermoelectric Materials, P Henadeera and N Samaraweera and C Ranasinghe and A Wijewardane, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 27, 25-41 (2023). (DOI: 10.1080/15567265.2023.2180458) (abstract)
Quantification of the impact of water on the wetting behavior of hydrophilic ionic liquid: a molecular dynamics study, S Bhattacharjee and S Khan, MOLECULAR SIMULATION, 49, 525-535 (2023). (DOI: 10.1080/08927022.2023.2175171) (abstract)
Grain Boundary-Mediated Reduction of Radiation Defects in Different W-Based Alloys, XT Li and XZ Tang and YF Guo, METALS AND MATERIALS INTERNATIONAL, 29, 2648-2659 (2023). (DOI: 10.1007/s12540-023-01390-1) (abstract)
Atomistic insight into three-dimensional twin embryo growth in Mg alloys, Y Hu and DM Kochmann, JOURNAL OF MATERIALS SCIENCE, 58, 3972-3995 (2023). (DOI: 10.1007/s10853-023-08263-3) (abstract)
Electrolyte design principles for developing quasi-solid-state rechargeable halide-ion batteries, X Yang and B Zhang and Y Tian and Y Wang and ZQ Fu and D Zhou and H Liu and FY Kang and BH Li and CS Wang and GX Wang, NATURE COMMUNICATIONS, 14, 925 (2023). (DOI: 10.1038/s41467-023-36622-w) (abstract)
Efficient atomistic simulations of radiation damage in W and W-Mo using machine-learning potentials, M Koskenniemi and J Byggmästar and K Nordlund and F Djurabekova, JOURNAL OF NUCLEAR MATERIALS, 577, 154325 (2023). (DOI: 10.1016/j.jnucmat.2023.154325) (abstract)
End-to-End Fluctuation of cis-Poly(isoprene) under Constraints from Slow Poly(tert-butyl styrene), ZH Hong and LK Feng and H Watanabe and Q Chen and HX Guo, MACROMOLECULES (2023). (DOI: 10.1021/acs.macromol.2c00999) (abstract)
C60 filling-enabled tribological improvement of graphene in conformal contact with a rough substrate, JH Li and LC Bai and B Liu and XQ Tang and JF Peng and RH Zhou and LM Tan and Y Peng, CARBON, 206, 157-165 (2023). (DOI: 10.1016/j.carbon.2023.02.016) (abstract)
Aminosilane modified graphene oxide for reinforcing nitrile butadiene rubber: Experiments and molecular dynamic simulations, B Yang and YL Li and SJ Wang and R Nie and Q Wang, COMPOSITES SCIENCE AND TECHNOLOGY, 235, 109956 (2023). (DOI: 10.1016/j.compscitech.2023.109956) (abstract)
Atomic and electronic structure of grain boundaries in a-Al2O3: A combination of machine learning, first-principles calculation and electron microscopy, T Yokoi and A Hamajima and J Wei and B Feng and Y Oshima and K Matsunaga and N Shibata and Y Ikuhara, SCRIPTA MATERIALIA, 229, 115368 (2023). (DOI: 10.1016/j.scriptamat.2023.115368) (abstract)
Formation and evolution of topologically closepacked crystals during the rapid solidification of liquid metal tungsten, CJ Wang and YF Mo and LL Zhou and YC Liang and ZA Tian and L Han and LT Fan and XL Xie, CRYSTENGCOMM, 25, 1792-1802 (2023). (DOI: 10.1039/d3ce00071k) (abstract)
Phase selection in aluminum rare-earth metallic alloys by molecular dynamics simulations using machine learning interatomic potentials, L Tang and MJ Kramer and KM Ho and CZ Wang, PHYSICAL REVIEW MATERIALS, 7, 025601 (2023). (DOI: 10.1103/PhysRevMaterials.7.025601) (abstract)
Microstructural and phase changes in alpha uranium investigated via in- situ studies and molecular dynamics, FG Di Lemma and TK Yao and D Salvato and L Capriotti and F Teng and AM Jokisaari and BW Beeler and YH Wang and CJ Jensen, JOURNAL OF NUCLEAR MATERIALS, 577, 154341 (2023). (DOI: 10.1016/j.jnucmat.2023.154341) (abstract)
The synergistic effect between imidazole reagents and kinetic hydrate inhibitors, LW Cheng and Z Li and JL Cui and R Zhu and J Li and HB Qin and B Liu and GJ Chen and FL Ning, JOURNAL OF MOLECULAR LIQUIDS, 376, 121466 (2023). (DOI: 10.1016/j.molliq.2023.121466) (abstract)
Stable Solid Molecular Hydrogen above 900 K from a Machine-Learned Potential Trained with Diffusion Quantum Monte Carlo, HW Niu and YB Yang and S Jensen and M Holzmann and C Pierleoni and DM Ceperley, PHYSICAL REVIEW LETTERS, 130, 076102 (2023). (DOI: 10.1103/PhysRevLett.130.076102) (abstract)
Combining Machine Learning and Many-Body Calculations: Coverage- Dependent Adsorption of CO on Rh(111), PT Liu and JT Wang and N Avargues and C Verdi and A Singraber and F Karsai and XQ Chen and G Kresse, PHYSICAL REVIEW LETTERS, 130, 078001 (2023). (DOI: 10.1103/PhysRevLett.130.078001) (abstract)
Microwave-assisted design of nanoporous graphene membrane for ultrafast and switchable organic solvent nanofiltration, J Kang and Y Ko and JP Kim and JY Kim and J Kim and O Kwon and KC Kim and DW Kim, NATURE COMMUNICATIONS, 14, 901 (2023). (DOI: 10.1038/s41467-023-36524-x) (abstract)
Thermal batteries based on inverse barocaloric effects, Z Zhang and K Li and SC Lin and RQ Song and DH Yu and YD Wang and JF Wang and S Kawaguchi and Z Zhang and CY Yu and XD Li and J Chen and LH He and R Mole and B Yuan and QY Ren and K Qian and ZL Cai and JG Yu and MC Wang and CY Zhao and X Tong and ZD Zhang and B Li, SCIENCE ADVANCES, 9, eadd0374 (2023). (DOI: 10.1126/sciadv.add0374) (abstract)
Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model, DM Friday and NE Jackson, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 743-755 (2023). (DOI: 10.1039/d2me00285j) (abstract)
Size and Quality of Quantum Mechanical Data Set for Training Neural Network Force Fields for Liquid Water, MS Gomes and A Torres and AR Rocha and LS Pedroza, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 1422-1428 (2023). (DOI: 10.1021/acs.jpcb.2c09059) (abstract)
Nanogel Degradation at Soft Interfaces and in Bulk: Tracking Shape Changes and Interfacial Spreading, V Palkar and D Thakar and O Kuksenok, MACROMOLECULES (2023). (DOI: 10.1021/acs.macromol.2c02470) (abstract)
Simple Synthesis of Monodisperse Ultrasmall Au Icosahedral Nanoparticles, E Yildirim and RK Ramamoorthy and R Parmar and P Roblin and JA Vargas and V Petkov and A Diaz and S Checchia and IR Ruiz and S Teychené and LM Lacroix and G Viau, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 3047-3058 (2023). (DOI: 10.1021/acs.jpcc.2c07323) (abstract)
Hydrophobic Nanoconfinement Enhances CO2 Conversion to H2CO3, N Dasgupta and TA Ho and SB Rempe and YF Wang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 1693-1701 (2023). (DOI: 10.1021/acs.jpclett.3c00124) (abstract)
4.2V polymer all-solid-state lithium batteries enabled by high- concentration PEO solid electrolytes, Z Xiong and ZX Wang and W Zhou and Q Liu and JF Wu and TH Liu and CH Xu and JL Liu, ENERGY STORAGE MATERIALS, 57, 171-179 (2023). (DOI: 10.1016/j.ensm.2023.02.008) (abstract)
Molecular dynamics simulations of warm laser shock peening for monocrystalline nickel, YZ Sun and HZ Zheng and YX Geng and GF Li and YX Xiao, MATERIALS TODAY COMMUNICATIONS, 35, 105626 (2023). (DOI: 10.1016/j.mtcomm.2023.105626) (abstract)
Diffusion mobility increases linearly on liquid binodals above triple point, NA Dmitryuk and LA Mistryukova and NP Kryuchkov and SA Khrapak and SO Yurchenko, SCIENTIFIC REPORTS, 13, 2815 (2023). (DOI: 10.1038/s41598-022-26390-w) (abstract)
Stress overshoot behavior in polymer nanocomposites filled with spherical nanoparticles under steady shear flow via molecular dynamics simulation, HX Li and RB Ma and WF Zhang and SK Hu and XY Zhao and LQ Zhang and YY Gao, MATERIALS TODAY COMMUNICATIONS, 35, 105573 (2023). (DOI: 10.1016/j.mtcomm.2023.105573) (abstract)
Triple junction solute segregation in Al-based polycrystals, N Tuchinda and CA Schuh, PHYSICAL REVIEW MATERIALS, 7, 023601 (2023). (DOI: 10.1103/PhysRevMaterials.7.023601) (abstract)
Non-polar ether-based electrolyte solutions for stable high-voltage non-aqueous lithium metal batteries, Z Li and H Rao and R Atwi and BM Sivakumar and B Gwalani and S Gray and KS Han and TA Everett and TA Ajantiwalay and V Murugesan and NN Rajput and VG Pol, NATURE COMMUNICATIONS, 14, 868 (2023). (DOI: 10.1038/s41467-023-36647-1) (abstract)
Development of a ReaxFF potential for Au-Pd, YV Rusalev and AV Motseyko and AA Guda and SA Guda and AV Soldatov and NV Ter-Oganessian, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 065901 (2023). (DOI: 10.1088/1361-648X/aca250) (abstract)
Mechanical properties and deformation behaviors of the hydroxyl- terminated polybutadiene and ammonium perchlorate interface by molecular dynamics simulation, JJ Zhang and LW Shi and PC Luo and JH Zhou, COMPUTATIONAL MATERIALS SCIENCE, 221, 112077 (2023). (DOI: 10.1016/j.commatsci.2023.112077) (abstract)
Machine learning mechanical properties of defect-engineered hexagonal boron nitride, Y Shen and SZ Zhu, COMPUTATIONAL MATERIALS SCIENCE, 220, 112030 (2023). (DOI: 10.1016/j.commatsci.2023.112030) (abstract)
Solution-Processed Synthesis of Nano-Sized Argyrodite Solid Electrolytes with Cavitation Effect for High Performance All-Solid-State Lithium-Ion Batteries, Y Huh and HG Lee and CM Cho and JW Park and BG Kim and YJ Lee and H Park and YC Ha and JH Choi and JD Yi and SM Lee and JI Lee and JH Park, BATTERIES & SUPERCAPS, 6 (2023). (DOI: 10.1002/batt.202300036) (abstract)
Bifunctional electrolyte regulation towards low-temperature and high- stability Zn-ion hybrid capacitor, S Yang and K Xue and HY Liao and YN Guo and LJ Zhou and YQ Zhang, JOURNAL OF ENERGY CHEMISTRY, 79, 495-504 (2023). (DOI: 10.1016/j.jechem.2023.01.025) (abstract)
MoSDeF-GOMC: Python Software for the Creation of Scientific Workflows for the Monte Carlo Simulation Engine GOMC, B Crawford and U Timalsina and CD Quach and NC Craven and JB Gilmer and C McCabe and PT Cummings and JJ Potoff, JOURNAL OF CHEMICAL INFORMATION AND MODELING (2023). (DOI: 10.1021/acs.jcim.2c01498) (abstract)
Rejuvenation behavior and microstructural evolution of Cu-Zr metallic glass during multiple recovery annealing treatment via molecular dynamic simulation, MZ Wang and SL Lue and SS Wu and W Guo, JOURNAL OF ALLOYS AND COMPOUNDS, 945, 169294 (2023). (DOI: 10.1016/j.jallcom.2023.169294) (abstract)
Study of controlling phase separation in Yb3+-doped fluorophosphate glasses via molecular dynamics simulations, ZJ Lun and MB Wu and YB Xiao and YS Sun and ZM Yang and DD Chen, JOURNAL OF NON-CRYSTALLINE SOLIDS, 606, 122202 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122202) (abstract)
Modelling of nanocrystalline insulators response to swift heavy ion irradiation, RA Rymzhanov and AE Volkov and AD Ibrayeva, COMPUTATIONAL MATERIALS SCIENCE, 221, 112078 (2023). (DOI: 10.1016/j.commatsci.2023.112078) (abstract)
Atomistic simulation of Si-Al nanosponge structure features produced by laser printing method, AI Zelenina and IS Gordeev and LN Kolotova, JOURNAL OF NON-CRYSTALLINE SOLIDS, 606, 122215 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122215) (abstract)
Modelling the dynamic physical properties of vulcanised polymer models by molecular dynamics simulations and machine learning, K Yoshida and Y Kanematsu and DSR Rocabado and T Ishimoto, COMPUTATIONAL MATERIALS SCIENCE, 221, 112081 (2023). (DOI: 10.1016/j.commatsci.2023.112081) (abstract)
Enhanced resistance to helium irradiations through unusual interaction between high-entropy-alloy and helium, T Cheng and G Wei and SM Jiang and J Zhang and YQ Wang and P Liu and MQ Hong and EK Guo and F Zhong and GX Cai and CZ Jiang and F Ren, ACTA MATERIALIA, 248, 118765 (2023). (DOI: 10.1016/j.actamat.2023.118765) (abstract)
The mechanism of external pressure suppressing dendrites growth in Li metal batteries, GM Lai and YX Zuo and JY Jiao and C Fang and QH Liu and F Zhang and Y Jiang and LY Sheng and B Xu and CY Ouyang and JX Zheng, JOURNAL OF ENERGY CHEMISTRY, 79, 489-494 (2023). (DOI: 10.1016/j.jechem.2023.01.003) (abstract)
Combining tensile test results with atomistic predictions of elastic modulus of graphene/polyamide-6,6 nanocomposites, M Batyrow and K Dericiler and BA Palabiyik and BS Okan and H Öztürk and I Erucar, MATERIALS TODAY COMMUNICATIONS, 35, 105636 (2023). (DOI: 10.1016/j.mtcomm.2023.105636) (abstract)
Actinide and lanthanide dioxide lattice dilatation mechanisms with defect ingrowths, SD Günay, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 3895-3910 (2023). (DOI: 10.1111/jace.19020) (abstract)
Effect of the thermodynamic factor on the intrinsic and tracer diffusivities in binary mixtures, MS Puelles and M Hoyuelos, PHYSICAL REVIEW E, 107, 024123 (2023). (DOI: 10.1103/PhysRevE.107.024123) (abstract)
The effect of configurational complexity in hetero-polymers on the coil-globule phase transition, F Tafuri and AM Chiariello, EUROPEAN PHYSICAL JOURNAL PLUS, 138, 150 (2023). (DOI: 10.1140/epjp/s13360-023-03776-x) (abstract)
Melting conditions and entropies of superionic water ice: Free-energy calculations based on hybrid solid/liquid reference systems, VF Cândido and F Matusalem and M de Koning, JOURNAL OF CHEMICAL PHYSICS, 158, 064502 (2023). (DOI: 10.1063/5.0138987) (abstract)
Self-diffusion and shear viscosity for the TIP4P/Ice water model, L Baran and W Rzysko and LG MacDowell, JOURNAL OF CHEMICAL PHYSICS, 158, 064503 (2023). (DOI: 10.1063/5.0134932) (abstract)
Velocity distributions of particles sputtered from supported two- dimensional MoS2 during highly charged ion irradiation, L Skopinski and S Kretschmer and P Ernst and M Herder and L Madauss and L Breuer and AV Krasheninnikov and M Schleberger, PHYSICAL REVIEW B, 107, 075418 (2023). (DOI: 10.1103/PhysRevB.107.075418) (abstract)
The low-cyclic fatigue response and its dependence of specific surface area for open-cell nanoporous Cu, WB Bi and YF Wang and XM Zhang and L Deng and JF Tang and F Zhao and L Wang, JOURNAL OF APPLIED PHYSICS, 133, 065103 (2023). (DOI: 10.1063/5.0128574) (abstract)
Probing single-chain conformation and its impact on the optoelectronic properties of donor-accepter conjugated polymers, ZQ Cao and ZF Li and SA Tolba and GT Mason and M Xiong and MU Ocheje and A Alesadi and C Do and KL Hong and T Lei and S Rondeau-Gagné and WJ Xia and XD Gu, JOURNAL OF MATERIALS CHEMISTRY A, 11, 12928-12940 (2023). (DOI: 10.1039/d2ta09389h) (abstract)
Direct calculation of the temperature dependence of 2D-IR spectra: Urea in water, AK Borkowski and NI Campbell and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 158, 064507 (2023). (DOI: 10.1063/5.0135627) (abstract)
Modulation of thermal conductivity of single-walled carbon nanotubes by fullerene encapsulation: the effect of vacancy defects, Y Li and JW Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 7734-7740 (2023). (DOI: 10.1039/d2cp04638e) (abstract)
Self-regulation of the nuclear pore complex enables clogging-free crowded transport, TT Zheng and A Zilman, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2212874120 (2023). (DOI: 10.1073/pnas.2212874120) (abstract)
Impact of uniaxial strain on oxygen monovacancy diffusion in uranium dioxide: A molecular dynamics study, YP Chen and QY Wang, PHYSICA B-CONDENSED MATTER, 654, 414719 (2023). (DOI: 10.1016/j.physb.2023.414719) (abstract)
Flexural behavior and microstructural material properties of sandwich foam core under arctic temperature conditions, M Aowad and A Banik and C Zhang and I Kaiser and MH Khan and ACA Almeida and D Lazarenko and F Khabaz and KT Tan, JOURNAL OF SANDWICH STRUCTURES & MATERIALS (2023). (DOI: 10.1177/10996362231157016) (abstract)
Theoretical Evaluation of the Persistence of Transverse Phonons across a Liquid-like Transition in Superionic Conductor KAg3Se2, C Wang and RH Cheng and Y Chen, CHEMISTRY OF MATERIALS (2023). (DOI: 10.1021/acs.chemmater.2c03658) (abstract)
Oblique nanomachining of gallium arsenide explained using AFM experiments and MD simulations, PF Fan and NK Katiyar and S Goel and Y He and YQ Geng and YD Yan and H Mao and XC Luo, JOURNAL OF MANUFACTURING PROCESSES, 90, 125-138 (2023). (DOI: 10.1016/j.jmapro.2023.01.002) (abstract)
Modes of strain accommodation in Cu-Nb multilayered thin film on indentation and cyclic shear, M Pole and ZX Lu and TA Ajantiwalay and M Olszta and S Tripathi and AQ Yu and H Mehta and TH Wang and XL Ma and A Devaraj and B Gwalani, SURFACES AND INTERFACES, 37, 102712 (2023). (DOI: 10.1016/j.surfin.2023.102712) (abstract)
Melting of MgSiO3 determined by machine learning potentials, J Deng and HY Niu and JW Hu and MY Chen and L Stixrude, PHYSICAL REVIEW B, 107, 064103 (2023). (DOI: 10.1103/PhysRevB.107.064103) (abstract)
Anharmonic thermo-elasticity of tungsten from accelerated Bayesian adaptive biasing force calculations with data-driven force fields, AR Zhong and C Lapointe and AM Goryaeva and J Baima and M Athènes and MC Marinica, PHYSICAL REVIEW MATERIALS, 7, 023802 (2023). (DOI: 10.1103/PhysRevMaterials.7.023802) (abstract)
Exploring durability and environmental impact of cementitious composites modified by fluoroalkyl-silane based additive, G Li and A Akbar and LW Zhang and F Rosei and KM Liew, CONSTRUCTION AND BUILDING MATERIALS, 370, 130665 (2023). (DOI: 10.1016/j.conbuildmat.2023.130665) (abstract)
The mechanism in surface morphology of YSZ ceramics influencing its corrosion resistance to CMAS melt: Molecular dynamics research, ZN Hu and HZ Zheng and GF Li and YX Geng and YX Xiao and Y Tian and PS Zhao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 606, 122194 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122194) (abstract)
MDSuite: comprehensive post-processing tool for particle simulations, S Tovey and F Zills and F Torres-Herrador and C Lohrmann and M Brueckner and C Holm, JOURNAL OF CHEMINFORMATICS, 15, 19 (2023). (DOI: 10.1186/s13321-023-00687-y) (abstract)
Atomic structure, stability, and dissociation of dislocations in cadmium telluride, J Li and K Luo and Q An, INTERNATIONAL JOURNAL OF PLASTICITY, 163, 103552 (2023). (DOI: 10.1016/j.ijplas.2023.103552) (abstract)
Molecular Dynamics Study on Swelling and Exfoliation Properties of Montmorillonite Nanosheets for Application as Proton Exchange Membranes, YH Liu and MP Du and Z Li and YH Cheng and L Shi, ACS APPLIED NANO MATERIALS, 6, 2133-2140 (2023). (DOI: 10.1021/acsanm.2c05167) (abstract)
Molecular-Level Understanding of the Effect of Water on Oil Transport in Graphene Nanochannels, ZH Xu and SW Wu and SY Tian and DZ Huang and GP Xiong and TF Luo, JOURNAL OF PHYSICAL CHEMISTRY C (2023). (DOI: 10.1021/acs.jpcc.2c07081) (abstract)
Effects of Shape on Interaction Dynamics of Tetrahedral Nanoplastics and the Cell Membrane, X Yong and K Du, JOURNAL OF PHYSICAL CHEMISTRY B, 1652-1663 (2023). (DOI: 10.1021/acs.jpcb.2c07460) (abstract)
Structural transformation of Ti-based alloys during tensile and compressive loading: An insight from molecular dynamics simulations, R Arifin and DRP Setiawan and D Triawan and AFS Putra and Y Winardi and WT Putra, MRS COMMUNICATIONS, 13, 225-232 (2023). (DOI: 10.1557/s43579-023-00333-6) (abstract)
Universality of grain boundary phases in fcc metals: Case study on high-angle 111 symmetric tilt grain boundaries, T Brink and L Langenohl and H Bishara and G Dehm, PHYSICAL REVIEW B, 107, 054103 (2023). (DOI: 10.1103/PhysRevB.107.054103) (abstract)
Enhancing the toughness of nano-composite coating for light alloys by the plastic phase transformation of zirconia, WF Qian and Z Zhang and S Wang and ZW Guo and YN Chen and MA Islam and QY Zhao and HZ Li and Y Liu and HF Zhan, INTERNATIONAL JOURNAL OF PLASTICITY, 163, 103555 (2023). (DOI: 10.1016/j.ijplas.2023.103555) (abstract)
New findings related to carbothermal reduction of polysiloxane-derived ceramics, H Chaney and K Lu, CERAMICS INTERNATIONAL, 49, 10193-10197 (2023). (DOI: 10.1016/j.ceramint.2022.12.273) (abstract)
Intercalation Chemistry of the Disordered Rocksalt Li3V2O5 Anode from Cluster Expansions and Machine Learning Interatomic Potentials, SP Ong and XY Guo and C Chen, CHEMISTRY OF MATERIALS, 35, 1537-1546 (2023). (DOI: 10.1021/acs.chemmater.2c02839) (abstract)
Molecular Dynamics Simulation of Structural Variations of Ionic Polymeric Vesicles under Electric Field, JC Li and SS Cai and JB Peng and HF Li and XZ Duan, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 44, 20220553 (2023). (DOI: 10.7503/cjcu20220553) (abstract)
Molecular insights into the natural gas regulating tight oil movability, YN Zhang and SJ Li and XJ Dou and S Wang and YF He and QH Feng, ENERGY, 270, 126895 (2023). (DOI: 10.1016/j.energy.2023.126895) (abstract)
Unidirectional Droplet Propulsion onto Gradient Brushes without External Energy Supply, R Kajouri and PE Theodorakis and P Deuar and R Bennacer and J Zidek and SA Egorov and A Milchev, LANGMUIR (2023). (DOI: 10.1021/acs.langmuir.2c03381) (abstract)
Bringing Quantum Mechanics to Coarse-Grained Soft Materials Modeling, CI Wang and NE Jackson, CHEMISTRY OF MATERIALS (2023). (DOI: 10.1021/acs.chemmater.2c03712) (abstract)
Detecting Microstructural Criticality/Degeneracy through Hybrid Learning Strategies Trained by Molecular Dynamics Simulations, SH Chen and N Xu, ACS APPLIED MATERIALS & INTERFACES (2023). (DOI: 10.1021/acsami.2c20218) (abstract)
Local Reactivity on Carbon Quantum Dots: The Influence of the Geometries and Chemical Doping for Chemical Sensor Applications, GGB Alves and A Batagin-Neto, JOURNAL OF PHYSICAL CHEMISTRY C (2023). (DOI: 10.1021/acs.jpcc.2c08612) (abstract)
Degradation and lifetime prediction of thermoplastic polyurethane encapsulants in seawater for underwater acoustic sensor applications, EY Choi and CK Kim, POLYMER DEGRADATION AND STABILITY, 209, 110281 (2023). (DOI: 10.1016/j.polymdegradstab.2023.110281) (abstract)
The effect of kink-like defects on the twin boundaries of nanotwinned Ta under nanoindentation, ZY Xu and YS Ni, APPLIED SURFACE SCIENCE, 618, 156659 (2023). (DOI: 10.1016/j.apsusc.2023.156659) (abstract)
Automated determination of grain boundary energy and potential- dependence using the OpenKIM framework, B Waters and DS Karls and I Nikiforov and RS Elliott and EB Tadmor and B Runnels, COMPUTATIONAL MATERIALS SCIENCE, 220, 112057 (2023). (DOI: 10.1016/j.commatsci.2023.112057) (abstract)
Molecular dynamics simulation of the lubricant conformation changes and energy transfer of the confined thin lubricant film, DJ Liu and HP Li and LX Huo and K Wang and K Sun and JJ Wei and F Chen, CHEMICAL ENGINEERING SCIENCE, 270, 118541 (2023). (DOI: 10.1016/j.ces.2023.118541) (abstract)
A thermal management strategy for electronic devices based on copper double skin inspired hydrogel, LS Sheng and Y Wang and X Wang and CL Han and ZQ Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 206, 123946 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.123946) (abstract)
On the replacement behavior of CO2 in nanopores of shale oil reservoirs: Insights from wettability tests and molecular dynamics simulations, XH Dong and WJ Xu and HQ Liu and ZX Chen and N Lu and WC Wang, GEOENERGY SCIENCE AND ENGINEERING, 223, 211528 (2023). (DOI: 10.1016/j.geoen.2023.211528) (abstract)
Molecular dynamics simulation of illite: From particle associations to hydration properties, JW Jia and DY Wu and JY Lin and XY Jiang, APPLIED CLAY SCIENCE, 234, 106850 (2023). (DOI: 10.1016/j.clay.2023.106850) (abstract)
Calculation of dislocation binding to helium-vacancy defects in tungsten using hybrid ab initio-machine learning methods, P Grigorev and AM Goryaeva and MC Marinica and JR Kermode and TD Swinburne, ACTA MATERIALIA, 247, 118734 (2023). (DOI: 10.1016/j.actamat.2023.118734) (abstract)
Size- and temperature-dependent thermal transport across a Cu-diamond interface: Non-equilibrium molecular dynamics simulations, H Huang and YH Zhong and B Cai and JF Wang and ZX Liu and Q Peng, SURFACES AND INTERFACES, 37, 102736 (2023). (DOI: 10.1016/j.surfin.2023.102736) (abstract)
Development of a semi-empirical interatomic potential appropriate for the radiation defects in V-Ti-Ta-Nb high-entropy alloy, RY Qiu and YC Chen and XC Liao and YP Lin and YK Dou and XF He and W Yang and WY Hu and HQ Deng, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 055701 (2023). (DOI: 10.1088/1361-648X/aca50c) (abstract)
Modeling the effect of chirality on thermal transport in a pillared- graphene structure, V Panneerselvam and A Anandakrishnan and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 6184-6193 (2023). (DOI: 10.1039/d2cp03792k) (abstract)
The application of QM/MM simulations in heterogeneous catalysis, GA Bramley and OT Beynon and PV Stishenko and AJ Logsdail, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 6562-6585 (2023). (DOI: 10.1039/d2cp04537k) (abstract)
Material point simulations as a basis for determining Johnson-Cook hardening parameters via instrumented scratch tests, S Leroch and SJ Eder and M Varga and MR Ripoll, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 267, 112146 (2023). (DOI: 10.1016/j.ijsolstr.2023.112146) (abstract)
Siloxane Molecules: Nonlinear Elastic Behavior and Fracture Characteristics, TC Li and ER Dufresne and M Kroeger and S Heyden, MACROMOLECULES, 56, 1303-1310 (2023). (DOI: 10.1021/acs.macromol.2c02576) (abstract)
Breakdown of Reye's theory in nanoscale wear, J Garcia-Suarez and T Brink and JF Molinari, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 173, 105236 (2023). (DOI: 10.1016/j.jmps.2023.105236) (abstract)
Machine-learning inspired density-fluctuation model of local structural instability in metallic glasses, YC Wu and B Xu and XF Zhang and PF Guan, ACTA MATERIALIA, 247, 118741 (2023). (DOI: 10.1016/j.actamat.2023.118741) (abstract)
Interactions of cationic surfactant-fatty alcohol monolayers with natural human hair surface: Insights from dissipative particle dynamics, K Sindelka and A Kowalski and M Cooke and C Mendoza and M Lísal, JOURNAL OF MOLECULAR LIQUIDS, 375, 121385 (2023). (DOI: 10.1016/j.molliq.2023.121385) (abstract)
Mechanism Study on Mechanical Properties of Physical-Chemical Hybrid Hydrogels by Coarse-Grained Molecular Dynamics Simulations, F Liu and D Wu and W Hong, ACS APPLIED POLYMER MATERIALS (2023). (DOI: 10.1021/acsapm.2c01681) (abstract)
Multiscale equilibration of highly entangled isotropic model polymer melts, C Svaneborg and R Everaers, JOURNAL OF CHEMICAL PHYSICS, 158, 054903 (2023). (DOI: 10.1063/5.0123431) (abstract)
The prediction of contact force networks in granular materials based on graph neural networks, ZR Li and XQ Li and H Zhang and D Huang and L Zhang, JOURNAL OF CHEMICAL PHYSICS, 158, 054905 (2023). (DOI: 10.1063/5.0122695) (abstract)
Dispersion and orientation patterns in nanorod-infused polymer melts, N Afrasiabian and V Balasubramanian and C Denniston, JOURNAL OF CHEMICAL PHYSICS, 158, 054902 (2023). (DOI: 10.1063/5.0122174) (abstract)
Statics, Dynamics and Linear Viscoelasticity from Dissipative Particle Dynamics Simulation of Entangled Linear Polymer Melts, F Wang and LK Feng and YD Li and HX Guo, CHINESE JOURNAL OF POLYMER SCIENCE (2023). (DOI: 10.1007/s10118-023-2931-5) (abstract)
Nonuniform-to-uniform structural transitions induced by ultrasonic vibrations, XY Li and XQ Lv and YS Wang and J Yang and HB Liu, NANOSCALE, 15, 4899-4909 (2023). (DOI: 10.1039/d3nr00327b) (abstract)
Strong gate-tunability of flat bands in bilayer graphene due to moire encapsulation between hBN monolayers, R Smeyers and MV Milosevic and L Covaci, NANOSCALE, 15, 4561-4569 (2023). (DOI: 10.1039/d2nr07171a) (abstract)
Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics, EM Kritikos and A Lele and ACT van Duin and A Giusti, JOURNAL OF CHEMICAL PHYSICS, 158, 054109 (2023). (DOI: 10.1063/5.0134785) (abstract)
The profile of extreme tension wave front in aluminum, S Lim and J Kennedy and A Chavira and M Hirsch and T Wei and D Ryu, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08244-6) (abstract)
Hydrogen in disordered titania: connecting local chemistry, structure, and stoichiometry through accelerated exploration, J Chapman and KE Kweon and YK Zhu and K Bushick and LBB Aji and CA Colla and H Mason and N Goldman and N Keilbart and SR Qiu and TW Heo and J Rodriguez and BC Wood, JOURNAL OF MATERIALS CHEMISTRY A, 11, 8670-8683 (2023). (DOI: 10.1039/d2ta07075h) (abstract)
Liquid Dynamics Determine Transition Metal-N-Heterocyclic Carbene Complex Formation, P Zaby and J Blasius and AK Müller and SP Nolan and O Hollóczki, CHEMISTRY-A EUROPEAN JOURNAL, 29 (2023). (DOI: 10.1002/chem.202203636) (abstract)
Molecular Study of Nonequilibrium Transport Mechanism for Proton and Water in Porous Proton Exchange Membranes, G Wang and Z Liu and C Liu and W Chen, INTERNATIONAL JOURNAL OF ENERGY RESEARCH, 2023, 1138198 (2023). (DOI: 10.1155/2023/1138198) (abstract)
Dislocation mechanisms in strengthening and softening of nanotwinned materials, H Wang and JJ Rimoli and PH Cao, JOURNAL OF APPLIED PHYSICS, 133, 055106 (2023). (DOI: 10.1063/5.0138379) (abstract)
The evolution of deformation twinning microstructures in random face- centered cubic solid solutions, R Jagatramka and J Ahmed and M Daly, JOURNAL OF APPLIED PHYSICS, 133, 055107 (2023). (DOI: 10.1063/5.0135538) (abstract)
Scaling Law for Impact Resistance of Amorphous Alloys Connecting Atomistic Molecular Dynamics with Macroscale Experiments, YJ Cheng and JL Dong and FC Li and YD Shen and Q An and KL Xiao and MQ Jiang and YH Liu and CG Huang and XQ Wu and WA Goddard, ACS APPLIED MATERIALS & INTERFACES, 15, 13449-13459 (2023). (DOI: 10.1021/acsami.2c19719) (abstract)
A novel approach to fabricate layered RGO/Cu composites with excellent mechanical properties, JF Zhang and F Liu and BY Chen and Y Xu and QF Li and Z Wu and ZB Qin and YC Liu and WB Hu, JOURNAL OF ALLOYS AND COMPOUNDS, 944, 169101 (2023). (DOI: 10.1016/j.jallcom.2023.169101) (abstract)
The brittle-to-ductile transition in aluminosilicate glasses is driven by topological and dynamical heterogeneity, LW Tang and MM Smedskjaer and M Bauchy, ACTA MATERIALIA, 247, 118740 (2023). (DOI: 10.1016/j.actamat.2023.118740) (abstract)
Ion-beam radiation-induced Eshelby transformations: The mean and variance in hydrostatic and shear residual stresses, YC Chen and QJ Li and AD O'Brien and Y Yang and Q He and DA Bloore and JJ Vlassak and J Li, EXTREME MECHANICS LETTERS, 59, 101970 (2023). (DOI: 10.1016/j.eml.2023.101970) (abstract)
Multiple polarity kinases inhibit phase separation of F-BAR protein Cdc15 and antagonize cytokinetic ring assembly in fission yeast, R Bhattacharjee and AR Hall and MC Mangione and MG Igarashi and RH Roberts-Galbraith and JS Chen and D Vavylonis and KL Gould, ELIFE, 12, e83062 (2023). (DOI: 10.7554/eLife.83062) (abstract)
Device-to-Materials Pathway for Electron Traps Detection in Amorphous GeSe-Based Selectors, A Slassi and LS Medondjio and A Padovani and F Tavanti and X He and S Clima and D Garbin and B Kaczer and L Larcher and P Ordejón and A Calzolari, ADVANCED ELECTRONIC MATERIALS, 9 (2023). (DOI: 10.1002/aelm.202201224) (abstract)
Competing Nuclear Quantum Effects and Hydrogen-Bond Jumps in Hydrated Kaolinite, PKJ Kurapothula and S Shepherd and DM Wilkins, JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2023). (DOI: 10.1021/acs.jpclett.2c03896) (abstract)
Water vapor condensation on substrates with nanoscale hydrophilic spots: A molecular dynamics study, ZJ Wang and SY Wang and DQ Wang and YR Yang and XD Wang and DJ Lee, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 205, 123929 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.123929) (abstract)
Bottom-Up Informed and Iteratively Optimized Coarse-Grained Non- Markovian Water Models with Accurate Dynamics, V Klippenstein and NFA van der Vegt, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023). (DOI: 10.1021/acs.jctc.2c00871) (abstract)
Evidence That Less Can Be More for Transferable Force Fields, B Seo and BM Savoie, JOURNAL OF CHEMICAL INFORMATION AND MODELING (2023). (DOI: 10.1021/acs.jcim.2c01163) (abstract)
Development and Validation of a ReaxFF Reactive Force Field for Modeling Silicon-Carbon Composite Anode Materials in Lithium- Ion Batteries, SBO Guifo and JE Mueller and D van Duin and MK Talkhoncheh and ACT van Duin and D Henriques and T Markus, JOURNAL OF PHYSICAL CHEMISTRY C (2023). (DOI: 10.1021/acs.jpcc.2c07773) (abstract)
Prediction on local structure and properties of LiCl-KCl-AlCl3 ternary molten salt with deep learning potential, M Bu and TX Feng and GM Lu, JOURNAL OF MOLECULAR LIQUIDS, 375, 120689 (2023). (DOI: 10.1016/j.molliq.2022.120689) (abstract)
Effect of hydrostatic strain on the thermal conductivity of β-SiC: A combined molecular dynamics and lattice dynamics investigation, YH Wang and BQ Fu, JOURNAL OF MATERIALS RESEARCH, 38, 1634-1643 (2023). (DOI: 10.1557/s43578-023-00914-0) (abstract)
Molecular dynamics study of the wettability effect on the evaporation of thin liquid sodium film, ZT Wang and TZ Ye and KL Guo and WX Tian and SZ Qiu and GH Su, NUCLEAR ENGINEERING AND DESIGN, 405, 112183 (2023). (DOI: 10.1016/j.nucengdes.2023.112183) (abstract)
Divacancy and silicon vacancy color centers in 4H-SiC fabricated by hydrogen and dual ions implantation and annealing, TZ Sun and ZW Xu and JT Wu and YX Fan and F Ren and Y Song and L Yang and PH Tan, CERAMICS INTERNATIONAL, 49, 7452-7465 (2023). (DOI: 10.1016/j.ceramint.2022.10.219) (abstract)
Giant slip length at a supercooled liquid-solid interface, S Lafon and A Chennevière and F Restagno and S Merabia and L Joly, PHYSICAL REVIEW E, 107, 025101 (2023). (DOI: 10.1103/PhysRevE.107.025101) (abstract)
Development and Validation of a ReaxFF Reactive Force Field for Modeling Silicon-Carbon Composite Anode Materials in Lithium-Ion Batteries, SBO Guifo and JE Mueller and D van Duin and MK Talkhoncheh and ACT van Duin and D Henriques and T Markus, JOURNAL OF PHYSICAL CHEMISTRY C, 2818-2834 (2023). (DOI: 10.1021/acs.jpcc.2c07773) (abstract)
Effects of different incidence rates of carbon and silicon clusters on the surface properties of SiC films, ZT Bian and TH Gao and YT Liu and Y Gao and J Huang and Q Xie and Q Chen, SURFACES AND INTERFACES, 37, 102718 (2023). (DOI: 10.1016/j.surfin.2023.102718) (abstract)
Molecular dynamics simulation of reinforcement mechanism of graphene/aluminum composites and microstructure evolution, JJ Zhou and JC Shen and WY Yue and Y Liu and ZM Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 23, 2147-2159 (2023). (DOI: 10.1016/j.jmrt.2023.01.161) (abstract)
Atomistic model of an oxide film in contact with a liquid metal coolant: Defects concentrations and chemical potentials of dissolved Fe-O, NA Fominykh and VP Nikolskiy and VV Stegailov, COMPUTATIONAL MATERIALS SCIENCE, 220, 112061 (2023). (DOI: 10.1016/j.commatsci.2023.112061) (abstract)
Investigating the thermal behavior of phase change materials of ethylene glycol-filled SiO2 plates in the presence of solar radiation by molecular dynamics simulation, L Quan and ZY Pan, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 150, 1-6 (2023). (DOI: 10.1016/j.enganabound.2023.01.027) (abstract)
Tilt grain boundary stability in uranium dioxide and effect on xenon segregation, L Yang and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 577, 154302 (2023). (DOI: 10.1016/j.jnucmat.2023.154302) (abstract)
A feedforward unitary equivariant neural network, PW Ma and THH Chan, NEURAL NETWORKS, 161, 154-164 (2023). (DOI: 10.1016/j.neunet.2023.01.042) (abstract)
The role of resonant coupling in vibrational sum-frequency-generation spectroscopy: Liquid acetonitrile at the silica interface, AJ Souna and SR Cohen and CA Rivera and K Manfred and B Coasne and JT Fourkas, JOURNAL OF MOLECULAR LIQUIDS, 375, 121315 (2023). (DOI: 10.1016/j.molliq.2023.121315) (abstract)
Impact of Ge clustering on the thermal conductivity of SiGe nanowires: atomistic simulation study, V Kuryliuk and O Tyvonovych and S Semchuk, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 6263-6269 (2023). (DOI: 10.1039/d2cp05185k) (abstract)
Characterization of the tribologically relevant cover layers formed on copper in oxygen and oxygen-free conditions, S Raumel and K Barienti and HT Luu and N Merkert and F Dencker and F Nurnberger and HJ Maier and MC Wurz, FRICTION, 11, 1505-1521 (2023). (DOI: 10.1007/s40544-022-0695-5) (abstract)
Prominently improved CO2/N2 separation efficiency by ultrathin-ionic-liquid-covered MXene membrane, P Xu and XC Zhang and LL Zhao and ZL Wang and YW Liu and L Bai and ZP Liu, SEPARATION AND PURIFICATION TECHNOLOGY, 311, 123296 (2023). (DOI: 10.1016/j.seppur.2023.123296) (abstract)
Highly optically and thermally stable carbon dots enabled by thermal annealing for laser illumination, XH Liu and LP Yan and JX Zheng and YZ Yang and XG Liu and BS Xu, JOURNAL OF MATERIALS CHEMISTRY C, 11, 3562-3570 (2023). (DOI: 10.1039/d2tc05359d) (abstract)
Temperature-dependent elasticity of single crystalline graphite, F Polewczyk and JM Leyssale and P Lafourcade, COMPUTATIONAL MATERIALS SCIENCE, 220, 112045 (2023). (DOI: 10.1016/j.commatsci.2023.112045) (abstract)
Molecular dynamics exploration of ion association mechanism of apatite controlled by a nanogrooved hydroxyapatite surface, DX Qin and ZY Xue and M Du and X Wang and Y Xue and DG Xu, APPLIED SURFACE SCIENCE, 617, 156580 (2023). (DOI: 10.1016/j.apsusc.2023.156580) (abstract)
Learning local equivariant representations for large-scale atomistic dynamics, A Musaelian and S Batzner and A Johansson and LX Sun and CJ Owen and M Kornbluth and B Kozinsky, NATURE COMMUNICATIONS, 14, 579 (2023). (DOI: 10.1038/s41467-023-36329-y) (abstract)
Evidence of Multiple Crystallization Pathways in Lithium Disilicate: A Metadynamics Investigation, F Lodesani and MC Menziani and S Urata and A Pedone, JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2023). (DOI: 10.1021/acs.jpclett.2c03563) (abstract)
Statistical Mechanical Design Principles for Coarse-Grained Interactions across Different Conformational Free Energy Surfaces, JHY Jin and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 1354-1362 (2023). (DOI: 10.1021/acs.jpclett.2c03844) (abstract)
Atomistic analysis of plastic deformation and shear band formation in FCC/FCC metallic nanolayered composites, SJ Dong and XY Liu and YX Chen and CZ Zhou, JOURNAL OF MATERIALS RESEARCH, 38, 1386-1395 (2023). (DOI: 10.1557/s43578-023-00898-x) (abstract)
A computational framework for evaluating molecular dynamics potential parameters employing quantum mechanics, A Lanjan and Z Moradi and S Srinivasan, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 632-646 (2023). (DOI: 10.1039/d3me00007a) (abstract)
LAVA 1.0: A general-purpose python toolkit for calculation of material properties with LAMMPS and VASP, K Dang and J Chen and B Rodgers and S Fensin, COMPUTER PHYSICS COMMUNICATIONS, 286, 108667 (2023). (DOI: 10.1016/j.cpc.2023.108667) (abstract)
Interface-independent sound speed and thermal conductivity of atomic- layer-deposition-grown amorphous AlN/Al2O3 multilayers with varying oxygen composition, MSB Hoque and IA Brummel and ER Hoglund and CJ Dionne and K Aryana and JA Tomko and JT Gaskins and D Hirt and SW Smith and T Beechem and JM Howe and A Giri and JF Ihlefeld and PE Hopkins, PHYSICAL REVIEW MATERIALS, 7, 025401 (2023). (DOI: 10.1103/PhysRevMaterials.7.025401) (abstract)
Molecular Dynamics Simulation of Portevin-Le Chatelier Effect in Al-Mg Alloys: Effects of Solute Concentration, Temperature, and Tensile Rate, JT Luo and H Xue and RH Chu and CX Zhang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 9884-9891 (2023). (DOI: 10.1007/s11665-023-07825-5) (abstract)
Designed Y3+ Surface Segregation Increases Stability of Nanocrystalline Zinc Aluminate, LES Martin and NM O'Shea and JK Mason and RHR Castro, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 4239-4250 (2023). (DOI: 10.1021/acs.jpcc.2c07353) (abstract)
An aqueous magnesium-ion battery working at-50 °C enabled by modulating electrolyte structure, GS Yang and XQ Xu and GR Qu and J Deng and YC Zhu and C Fang and O Fontaine and P Hiralal and JX Zheng and H Zhou, CHEMICAL ENGINEERING JOURNAL, 455, 140806 (2023). (DOI: 10.1016/j.cej.2022.140806) (abstract)
Remarkable thermoelectric performance of carbon-based schwarzites, X Zhu and M Yang and ZM Wang and BC He and H Chen and XL Zhang and XM Yang and B Wang and H Zhang, ADVANCED COMPOSITES AND HYBRID MATERIALS, 6, 11 (2023). (DOI: 10.1007/s42114-022-00595-z) (abstract)
Response embedded atom model potential of Pb at finite temperature: application on the dislocation mobility, P Li and YF Huang and K Wang and SF Xiao and SL Yao and WY Hu, PHYSICA SCRIPTA, 98, 025401 (2023). (DOI: 10.1088/1402-4896/acaeec) (abstract)
Effect of temperature and oxygen functional groups on interaction between epoxy resins and graphene surface, A Salehi and S Rash-Ahmadi, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 237, 941-951 (2023). (DOI: 10.1177/09544062221126626) (abstract)
Effects of surface vacancy-adatom pair formation on PFC tungsten surface morphological response, CS Chen and D Dasgupta and A Weerasinghe and KD Hammond and BD Wirth and D Maroudas, NUCLEAR FUSION, 63, 026033 (2023). (DOI: 10.1088/1741-4326/acae35) (abstract)
Investigation on the mechanical behaviors of porous Al-Mg honeycombs with grain boundary affect zone segregated structure, G Li and M Zhuang and WL Ye and F Zhang and QY Tang and JQ Zhou and DS Zhu, JOURNAL OF NANOPARTICLE RESEARCH, 25, 23 (2023). (DOI: 10.1007/s11051-023-05669-7) (abstract)
Molecular dynamics simulations of the decomposition and Us-Up relationship of RDX molecular crystal subjected to high velocity impact, P Pahari and ADP Rao and M Warrier, JOURNAL OF MOLECULAR MODELING, 29, 50 (2023). (DOI: 10.1007/s00894-022-05421-3) (abstract)
Formation of nanobubbles generated by hydrate decomposition: A molecular dynamics study, ZL Wang and L Yang and CS Liu and SW Lin, CHINESE PHYSICS B, 32, 023101 (2023). (DOI: 10.1088/1674-1056/ac786a) (abstract)
Nanoindentation characteristics of nanocrystalline tungsten via atomistic simulation, YQ Hu and JF Xu and L Su and XM Liu and YH Zhang and SH Ding and R Wang and R Xia, PHILOSOPHICAL MAGAZINE, 103, 749-767 (2023). (DOI: 10.1080/14786435.2023.2173328) (abstract)
Molecular dynamics study of interactions between edge dislocation and irradiation-induced defects in Fe-10Ni-20Cr alloy, TW Xiong and XP Chen and YP Lin and XF He and W Yang and WY Hu and F Gao and HQ Deng, CHINESE PHYSICS B, 32, 020206 (2023). (DOI: 10.1088/1674-1056/ac7dba) (abstract)
Structural characteristics and thermal stability of Pt-Ni nanoparticles, G Wang and YS Xu and P Qian, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 105 (2023). (DOI: 10.1007/s00339-022-06381-4) (abstract)
Titanium content and columnar particles effect on the deformation behaviors of nanocrystalline Ni-Ti alloy with GBAZ segregation, G Li and RP Wang and F Zhang and DS Zhu and FT Li and JQ Zhou, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 152 (2023). (DOI: 10.1007/s00339-023-06437-z) (abstract)
Atomistic Investigation on the Blocking Phenomenon of Crack Propagation in Cu Substrate Reinforced by CNT, JS Shim and HG Beom, NANOMATERIALS, 13, 575 (2023). (DOI: 10.3390/nano13030575) (abstract)
Molecular Dynamics Study of Interfacial Micromechanical Behaviors of 6H-SiC/Al Composites under Uniaxial Tensile Deformation, K Feng and JF Wang and SM Hao and JP Xie, NANOMATERIALS, 13, 404 (2023). (DOI: 10.3390/nano13030404) (abstract)
Molecular dynamics study on the effects of nanorolling processes on the properties of nickel-based superalloy GH4169, F Yu and JC Li, MATERIALS RESEARCH EXPRESS, 10, 025002 (2023). (DOI: 10.1088/2053-1591/acb640) (abstract)
Plasticity Improvement in a Co-Rich Co40Fe25Cr20Ni15 High- Entropy Alloy via Al Alloying, YX Li and Y Chen and RK Nutor and N Wang and QP Cao and XD Wang and DX Zhang and JZ Jiang, MATERIALS, 16, 1149 (2023). (DOI: 10.3390/ma16031149) (abstract)
Theory and molecular simulations of plasma sputtering, transport and deposition processes, P Brault and AL Thomann and M Cavarroc, EUROPEAN PHYSICAL JOURNAL D, 77, 19 (2023). (DOI: 10.1140/epjd/s10053-023-00592-x) (abstract)
Probing the atomic-scale deformation mechanism of single-crystal nanowires coated with a multi-component alloyed shell, KF Gan and DS Yan and Y Zhang, COMPUTATIONAL MATERIALS SCIENCE, 220, 112056 (2023). (DOI: 10.1016/j.commatsci.2023.112056) (abstract)
Molecular Dynamics Simulation Studies of Properties, Preparation, and Performance of Silicon Carbide Materials: A Review, ZF Yan and RZ Liu and B Liu and YL Shao and ML Liu, ENERGIES, 16, 1176 (2023). (DOI: 10.3390/en16031176) (abstract)
Uncovering wear mechanism of a Fe2Ni2CrAl multi-principal elements alloy, L Qiao and RV Ramanujan and JC Zhu, JOURNAL OF MATERIALS SCIENCE, 58, 2660-2675 (2023). (DOI: 10.1007/s10853-023-08193-0) (abstract)
Formation and growth kinetics of the initial amorphous oxide film on the aluminum melt: A ReaxFF molecular dynamics simulation, JP Qian and PR Zheng and YJ Ma and XF Zhang and J Huang and D Zhang and ZC Li and YY Jiang and WK Wu and H Li, COMPUTATIONAL MATERIALS SCIENCE, 220, 112035 (2023). (DOI: 10.1016/j.commatsci.2023.112035) (abstract)
Standard Deviation Effect of Average Structure Descriptor on Grain Boundary Energy Prediction, RQ Dang and WS Yu, MATERIALS, 16, 1197 (2023). (DOI: 10.3390/ma16031197) (abstract)
Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations, A Pedrielli and M Dapor and K Gkagkas and S Taioli and NM Pugno, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 2473 (2023). (DOI: 10.3390/ijms24032473) (abstract)
Influence of nano-indentation depth on the elastic-plastic transformation of 6H-SiC simulated, NX Wu and P Jiang and HL Zhang and XY Feng and Q Zheng, AIP ADVANCES, 13 (2023). (DOI: 10.1063/5.0132934) (abstract)
Computational Simulations of Fabrication of Aluminum-Based Josephson Junctions: Topological Aspects of the Barrier Structure, CB Han and HH Sun and FD Liu and XJ Zhao and Z Shan, ENTROPY, 25, 182 (2023). (DOI: 10.3390/e25020182) (abstract)
Defective Graphene Effects on Primary Displacement Damage and He Diffusion at a Ni-Graphene Interface: Molecular Dynamics Simulations, H Huang and XT Yuan and XX Ge and Q Peng, CRYSTALS, 13, 198 (2023). (DOI: 10.3390/cryst13020198) (abstract)
Reactive-dynamic characteristics of a nanobubble collapse near a solid boundary using molecular dynamic simulation, M Ghoohestani and S Rezaee and E Kadivar and MA Esmaeilbeig, PHYSICS OF FLUIDS, 35, 022003 (2023). (DOI: 10.1063/5.0139169) (abstract)
Influence of the Hydrogen Doping Method on the Atomic Structure, Mechanical Properties and Relaxation Behaviors of Metallic Glasses, JC Zhang and PF Gao and WX Zhang, MATERIALS, 16, 1731 (2023). (DOI: 10.3390/ma16041731) (abstract)
Nanostructure, Plastic Deformation, and Influence of Strain Rate Concerning Ni/Al2O3 Interface System Using a Molecular Dynamic Study (LAMMPS), XQ Fu, NANOMATERIALS, 13, 641 (2023). (DOI: 10.3390/nano13040641) (abstract)
Mechanism of Aluminum Element Segregation in As-Cast Medium-Entropy Alloy CrCoNiAl0.014: A Hybrid MD/MC Simulation and Experimental Study, BS Xue and ZX Feng and JL Chen and C Zhang and TM Li and J Tan and CJ Li and JH Yi, METALS, 13, 331 (2023). (DOI: 10.3390/met13020331) (abstract)
Molecular Dynamics Simulation of Ti Metal Cutting Using a TiN:Ag Self- Lubricating Coated Tool, V Lenzi and L Marques, MATERIALS, 16, 1344 (2023). (DOI: 10.3390/ma16041344) (abstract)
Molecular Dynamics Approach to the Physical Mixture of In2O3 and ZrO2: Defect Formation and Ionic Diffusion, LE Fornasari and BJD Bronsato and LG Appel and RR de Avillez, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 2426 (2023). (DOI: 10.3390/ijms24032426) (abstract)
Unveiling the Machinery behind Chromosome Folding by Polymer Physics Modeling, M Conte and A Esposito and F Vercellone and A Abraham and S Bianco, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 3660 (2023). (DOI: 10.3390/ijms24043660) (abstract)
Atomistic Study for the Tantalum and Tantalum-Tungsten Alloy Threshold Displacement Energy under Local Strain, MB Salman and M Park and MJ Banisalman, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 3289 (2023). (DOI: 10.3390/ijms24043289) (abstract)
Simulation of thermal decomposition of ?' -Fe4N using molecular dynamics method, JX Zhu and JP Wang, AIP ADVANCES, 13, 025234 (2023). (DOI: 10.1063/9.0000606) (abstract)
Interplay between size and softness in the vascular dynamics of microcarriers, W Chien and DA Fedosov and P Decuzzi, PHYSICS OF FLUIDS, 35, 022009 (2023). (DOI: 10.1063/5.0139501) (abstract)
Influence of Grain Size on Mechanical Properties of a Refractory High Entropy Alloy under Uniaxial Tension, O Deluigi and F Valencia and DR Tramontina and N Amigo and J Rojas-Nunez and EM Bringa, CRYSTALS, 13, 357 (2023). (DOI: 10.3390/cryst13020357) (abstract)
Atomistic insights into early stage corrosion of bcc Fe surfaces in oxygen dissolved liquid lead-bismuth eutectic (LBE-O), T Zhou and X Gao and ZW Ma and HL Chang and TL Shen and MH Cui and ZG Wang, CHINESE PHYSICS B, 32, 036801 (2023). (DOI: 10.1088/1674-1056/ac834b) (abstract)
A Computational Study on the Role of Lubricants under Boundary Lubrication, W Holweger and L Bobbio and ZQ Mo and J Fliege and B Goerlach and B Simon, LUBRICANTS, 11, 80 (2023). (DOI: 10.3390/lubricants11020080) (abstract)
Strain-Rate Dependence of Plasticity and Phase Transition in 001-Oriented Single-Crystal Iron, N Amadou and ARA Abdoulaye and T De Rességuier and A Dragon, CRYSTALS, 13, 250 (2023). (DOI: 10.3390/cryst13020250) (abstract)
Structural Evolution and Transitions of Mechanisms in Creep Deformation of Nanocrystalline FeCrAl Alloys, H Yao and TZ Ye and PF Wang and JM Wu and J Zhang and P Chen, NANOMATERIALS, 13, 631 (2023). (DOI: 10.3390/nano13040631) (abstract)
Current Trends and Changes in Use of Membrane Molecular Dynamics Simulations within Academia and the Pharmaceutical Industry, SL Watkins, MEMBRANES, 13, 148 (2023). (DOI: 10.3390/membranes13020148) (abstract)
Monocrystalline Nickel Nanogrinding Subsurface Deformation-Layer Depth Study Based on Orthogonal Tests, J Ren and M Lv, COATINGS, 13, 410 (2023). (DOI: 10.3390/coatings13020410) (abstract)
Scheme for the excitation of thorium-229 nuclei based on electronic bridge excitation, L Li and Z Li and C Wang and WT Gan and X Hua and X Tong, NUCLEAR SCIENCE AND TECHNIQUES, 34, 24 (2023). (DOI: 10.1007/s41365-023-01169-4) (abstract)
Molecular Dynamics Study on Tensile Mechanical Properties of FeCrAl Alloy, TZ Ye and Y Huan and YW Wu and Z Jing and MJ Wang and C Ping and WX Tian and SZ Qiu and GH Su, RARE METAL MATERIALS AND ENGINEERING, 52, 777-784 (2023). (abstract)
Continuum Simulation of the Elastic Behavior of Nanosized Diamond Single Crystals, VI Kushch, JOURNAL OF SUPERHARD MATERIALS, 45, 1-9 (2023). (DOI: 10.3103/S1063457623010069) (abstract)
AUTOCORRELATION FUNCTIONS OF TRANSLATIONAL AND ROTATIONAL VELOCITIES IN MOLECULAR DYNAMIC MODELS OF WATER AND THEIR SPECTRA, VP Voloshin and YI Naberukhin, JOURNAL OF STRUCTURAL CHEMISTRY, 64, 208-215 (2023). (DOI: 10.1134/S0022476623020051) (abstract)
Hardening effects of sheared precipitates on { 1121 } twinning in magnesium alloys, J Tang and WT Jiang and QY Wang and XB Tian and D Wei and HD Fan, JOURNAL OF MAGNESIUM AND ALLOYS, 11, 580-591 (2023). (DOI: 10.1016/j.jma.2021.06.026) (abstract)
Strain-rate sensitivity of brittle deformation and removal mechanisms of monocrystalline 3C-SiC induced by nano cutting process, BB Meng and C Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 23, 1397-1406 (2023). (DOI: 10.1016/j.jmrt.2023.01.091) (abstract)
A discrete-to-continuum model of weakly interacting incommensurate two- dimensional lattices: The hexagonal case, MI Espanol and D Golovaty and JP Wilber, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 173, 105229 (2023). (DOI: 10.1016/j.jmps.2023.105229) (abstract)
Computer Simulation of a Silicene Anode on a Silicone Carbide Substrate, AE Galashev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 17, 113-121 (2023). (DOI: 10.1134/S1990793123010190) (abstract)
Annealing Effects of Multidirectional Oscillatory Shear in Model Glass Formers, VV Krishnan and K Ramola and S Karmakar, PHYSICAL REVIEW APPLIED, 19, 024004 (2023). (DOI: 10.1103/PhysRevApplied.19.024004) (abstract)
Molecular dynamics study of shock-induced deformation phenomena and spallation failure in Ni-based single crystal superalloys, B Chen and YL Li and D Sopu and J Eckert and WP Wu, INTERNATIONAL JOURNAL OF PLASTICITY, 162, 103539 (2023). (DOI: 10.1016/j.ijplas.2023.103539) (abstract)
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Effect of Li element on shocking behavior of Fe-Li alloys, JY Tan and ZY Jian and SF Xiao and XF Li and K Wang and HQ Deng and WJ Zhu and WY Hu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 247, 108165 (2023). (DOI: 10.1016/j.ijmecsci.2023.108165) (abstract)
Formation, Diffusion, and Growth of Gas Bubbles in γ-Uranium with the Excess of Interstitial Atoms: Relation between Molecular Dynamics and Kinetics, EA Lobashev and AS Antropov and VV Stegailov, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 136, 174-184 (2023). (DOI: 10.1134/S1063776123020103) (abstract)
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Liquid-Liquid Flow at Nanoscale: Slip and Hydrodynamic Boundary Conditions, L Hilaire and B Siboulet and S Charton and JF Dufrêche, LANGMUIR, 39, 2260-2273 (2023). (DOI: 10.1021/acs.langmuir.2c02856) (abstract)
Effects of Chain Length, Stretching, and Molecular Groups on the Thermal Conductivity of Single Crosslinked Epoxy Resin Chains, XC Liu and X Yu and Z Yang and XR Zhuang and H Guo and XL Luo and JY Chen and YZ Liang and Y Chen, JOURNAL OF ELECTRONIC MATERIALS, 52, 2831-2842 (2023). (DOI: 10.1007/s11664-023-10246-8) (abstract)
Shape Fluctuations of Random Polyampholyte and Intrinsically Disordered Protein Sequences, MK Chae and NK Lee and Y Jung and A Johner, MACROMOLECULES (2023). (DOI: 10.1021/acs.macromol.2c02164) (abstract)
Molecular-Dynamics Analysis of the Mechanical Behavior of Plasma-Facing Tungsten, A Weerasinghe and E Martinez and BD Wirth and D Maroudas, ACS APPLIED MATERIALS & INTERFACES (2023). (DOI: 10.1021/acsami.2c20795) (abstract)
Investigation of H2S Diffusion in Transcritical and Supercritical Water: A Molecular Dynamics Simulation Study, BW Zhang and X Zhao and YA Chen and ZW Ge and H Jin, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2023). (DOI: 10.1021/acs.iecr.2c04479) (abstract)
Coacervate Formation of Elastin-like Polypeptides in Explicit Aqueous Solution Using Coarse-Grained Molecular Dynamics Simulations, T Mabuchi and J Kijima and Y Yamashita and E Miura and T Muraoka, MACROMOLECULES, 56, 794-805 (2023). (DOI: 10.1021/acs.macromol.2c02195) (abstract)
Investigation of Guest-Induced Flexibility in Pyrazine Derivative of ALFFIVE MOF via Molecular Simulation, S Peters and E Varathan and RS Pillai, LANGMUIR, 39, 1373-1385 (2023). (DOI: 10.1021/acs.langmuir.2c02027) (abstract)
Effects of 2D filler on rheology of additive manufacturing polymers: Simulation and experiment on polyetherketoneketone-mica composites, PY Gao and SE Muller and J Chun and LR Zhong and ZC Kennedy, POLYMER, 269, 125722 (2023). (DOI: 10.1016/j.polymer.2023.125722) (abstract)
Material removal on silicon towards atomic and close-to-atomic scale by infrared femtosecond laser, HJ An and JS Wang and FZ Fang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 158, 107368 (2023). (DOI: 10.1016/j.mssp.2023.107368) (abstract)
Practical compatibility between self-consistent field theory and dissipative particle dynamics, K Hagita and T Murashima, POLYMER, 269, 125733 (2023). (DOI: 10.1016/j.polymer.2023.125733) (abstract)
Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model, A Landi and M Reisjalali and JD Elliott and M Matta and P Carbone and A Troisi, JOURNAL OF MATERIALS CHEMISTRY C, 11, 8062-8073 (2023). (DOI: 10.1039/d2tc05103f) (abstract)
Evolution of dislocations and grain boundaries during multi-axial forging of tantalum, A Kedharnath and R Kapoor and A Sarkar, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 112, 106120 (2023). (DOI: 10.1016/j.ijrmhm.2023.106120) (abstract)
Glassy Dynamics in Chiral Fluids, VE Debets and H Loewen and LMC Janssen, PHYSICAL REVIEW LETTERS, 130, 058201 (2023). (DOI: 10.1103/PhysRevLett.130.058201) (abstract)
Molecular simulation of the plastic deformation and crack formation in single grit grinding of 4H-SiC single crystal, S Gao and HX Wang and H Huang and RK Kang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 247, 108147 (2023). (DOI: 10.1016/j.ijmecsci.2023.108147) (abstract)
Unveiling the mutual ion-storage mechanism of dual-carbon NaTFSI-WiSE Cells: A molecular dynamics study, RA Mendes and LG Dias and JLFD Silva and LJA Siqueira, CARBON, 205, 383-393 (2023). (DOI: 10.1016/j.carbon.2023.01.017) (abstract)
Universality of moir? physics in collapsed chiral carbon nanotubes, O Arroyo-Gascón and R Fernández-Perea and ES Morell and C Cabrillo and L Chico, CARBON, 205, 394-401 (2023). (DOI: 10.1016/j.carbon.2023.01.052) (abstract)
Achieving exceptional high-temperature resistant Al matrix composites via two-dimensional BN pinning grain rotation, LS Ma and X Zhang and YH Duan and HW Zhang and N Ma and L Zhu and XD Rong and DD Zhao and CN He and NQ Zhao, COMPOSITES PART B-ENGINEERING, 253, 110570 (2023). (DOI: 10.1016/j.compositesb.2023.110570) (abstract)
Mechanism of polishing lutetium oxide single crystals with polyhedral diamond abrasive grains based on molecular dynamics simulation, GY Bi and YZ Li and M Lai and FZ Fang, APPLIED SURFACE SCIENCE, 616, 156549 (2023). (DOI: 10.1016/j.apsusc.2023.156549) (abstract)
Multichannel Flexible Pulse Perception Array for Intelligent Disease Diagnosis System, TZ Liu and GY Gou and FP Gao and P Yao and HY Wu and YS Guo and MH Yin and J Yang and TC Wen and M Zhao and T Li and G Chen and JH Sun and TJ Ma and JQ Cheng and ZM Qi and JM Chen and JB Wang and MD Han and Z Fang and YY Gao and CX Liu and N Xue, ACS NANO, 17, 5673-5685 (2023). (DOI: 10.1021/acsnano.2c11897) (abstract)
Strain rate sensitivity in Zr-based metallic glass: Experiments and molecular dynamics study, HY Wang and X Zhao and B Tian and ZH Han and P Yang and XY Chen and LB Chen and R Wei, JOURNAL OF NON-CRYSTALLINE SOLIDS, 605, 122168 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122168) (abstract)
Evolution of the microstructure and lubrication mechanism of AgTaO3 films at high temperatures: A MD simulation study, JH Jia and LJ Yang and KK Ma and ZQ Wang and TB Ma and M An, TRIBOLOGY INTERNATIONAL, 180, 108282 (2023). (DOI: 10.1016/j.triboint.2023.108282) (abstract)
Effect of twins on scratching behavior of nanotwinned diamond: A molecular dynamics simulation, JY Chen and WX Zhang and K Tong, APPLIED SURFACE SCIENCE, 616, 156545 (2023). (DOI: 10.1016/j.apsusc.2023.156545) (abstract)
Combining Molecular Dynamics and Machine Learning to Analyze Shear Thinning for Alkane and Globular Lubricants in the Low Shear Regime, I Yasuda and Y Kobayashi and K Endo and Y Hayakawa and K Fujiwara and K Yajima and N Arai and K Yasuoka, ACS APPLIED MATERIALS & INTERFACES, 15, 8567-8578 (2023). (DOI: 10.1021/acsami.2c16366) (abstract)
Directional transport and coalescence behavior on Titanium-Tantalum alloy surface: Insights from experiment and molecular dynamics simulation, CH Liu and XJ Zhu and LZ Ye and Z Tong and XM Li, TRIBOLOGY INTERNATIONAL, 180, 108303 (2023). (DOI: 10.1016/j.triboint.2023.108303) (abstract)
Discontinuous segregation patterning across disconnections, CZ Hu and S Berbenni and DL Medlin and R Dingreville, ACTA MATERIALIA, 246, 118724 (2023). (DOI: 10.1016/j.actamat.2023.118724) (abstract)
Microstructure of a heavily irradiated metal exposed to a spectrum of atomic recoils, M Boleininger and DR Mason and AE Sand and SL Dudarev, SCIENTIFIC REPORTS, 13, 1684 (2023). (DOI: 10.1038/s41598-022-27087-w) (abstract)
Enhanced phonon resonance by non-uniform surface nanopillars in Si nanowires, HF Liu and WK Li and ZQ Cao and XY Huang and YX Ni, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 205, 123903 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.123903) (abstract)
Atomic boundary position and steric effects on ion transport and separation through nanoporous graphene membrane, M Mahmud and B Kim, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 37, 875-886 (2023). (DOI: 10.1007/s12206-023-0129-y) (abstract)
The dual role of hydrogen in grain boundary mobility, Y Ding and K Zhao and MC Lin and HY Yu and SB Xiao and JY He and ZL Zhang, JOURNAL OF APPLIED PHYSICS, 133, 045103 (2023). (DOI: 10.1063/5.0132488) (abstract)
A concurrent multiscale method based on smoothed molecular dynamics for large-scale parallel computation at finite temperature, S Wang and LY Zhao and Y Liu, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 406, 115898 (2023). (DOI: 10.1016/j.cma.2023.115898) (abstract)
Learning pair potentials using differentiable simulations, WJ Wang and ZH Wu and JCB Dietschreit and R Gómez-Bombarelli, JOURNAL OF CHEMICAL PHYSICS, 158, 044113 (2023). (DOI: 10.1063/5.0126475) (abstract)
TeraChem protocol buffers (TCPB): Accelerating QM and QM/MM simulations with a client-server model, VWD Cruzeiro and YH Wang and E Pieri and EG Hohenstein and TJ Martinez, JOURNAL OF CHEMICAL PHYSICS, 158, 044801 (2023). (DOI: 10.1063/5.0130886) (abstract)
Differences in solvation thermodynamics of oxygenates at Pt/Al2O3 perimeter versus Pt(111) terrace sites, RAG Carcamo and XH Zhang and A Estejab and JR Zhou and BJ Hare and C Sievers and S Sarupria and RB Getman, ISCIENCE, 26, 105980 (2023). (DOI: 10.1016/j.isci.2023.105980) (abstract)
Nonequilibrium Thermodynamics of DNA Nanopore Unzipping, A Suma and V Carnevale and C Micheletti, PHYSICAL REVIEW LETTERS, 130, 048101 (2023). (DOI: 10.1103/PhysRevLett.130.048101) (abstract)
The impact of secondary channels on the wetting properties of interconnected hydrophobic nanopores, G Paulo and A Gubbiotti and Y Grosu and S Meloni and A Giacomello, COMMUNICATIONS PHYSICS, 6, 21 (2023). (DOI: 10.1038/s42005-023-01140-0) (abstract)
Understanding Interfacial Block Copolymer Structure and Dynamics, M Goswami and OO Iyiola and W Lu and KL Hong and P Zolnierczuk and LR Stingaciu and WT Heller and O Taleb and BG Sumpter and DT Hallinan, MACROMOLECULES, 56, 762-771 (2023). (DOI: 10.1021/acs.macromol.2c01814) (abstract)
Structural features, thermal stability and catalytic implication of Fe- Ni nanoparticles, YS Xu and G Wang and JX Shen and P Qian and YJ Su, JOURNAL OF SOLID STATE CHEMISTRY, 320, 123863 (2023). (DOI: 10.1016/j.jssc.2023.123863) (abstract)
Mechanochemical reclaiming and thermoplastic re-processing of waste Acrylonitrile-butadiene rubber (NBR)/poly (Vinyl Chloride) (PVC) insulation materials, SX Lai and CF Cheng and B Yuan and Y Liao and XR Su and SB Bai, WASTE MANAGEMENT, 158, 153-163 (2023). (DOI: 10.1016/j.wasman.2023.01.019) (abstract)
Modeling of minimal systems based on ATP-Zn coordination for chemically fueled self-assembly, E Rossi and A Ferrarini and M Sulpizi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 6102-6111 (2023). (DOI: 10.1039/d2cp05516c) (abstract)
Response of Sulfonated Polystyrene Melts to Nonlinear Elongation Flows, SS Mohottalalage and C Kosgallana and S Meedin and TC O'Connor and GS Grest and D Perahia, MACROMOLECULES (2023). (DOI: 10.1021/acs.macromol.2c02326) (abstract)
An artificial sodium-selective subnanochannel, J Lu and GP Jiang and HC Zhang and BB Qian and HJ Zhu and QF Gu and Y Yan and JZ Liu and BD Freeman and L Jiang and HT Wang, SCIENCE ADVANCES, 9, eabq1369 (2023). (DOI: 10.1126/sciadv.abq1369) (abstract)
High entropy liquid electrolytes for lithium batteries, QD Wang and CL Zhao and JL Wang and ZP Yao and SW Wang and SGH Kumar and S Ganapathy and S Eustace and XD Bai and BH Li and M Wagemaker, NATURE COMMUNICATIONS, 14, 440 (2023). (DOI: 10.1038/s41467-023-36075-1) (abstract)
Origin of dynamical heterogeneities in borosilicate glass-forming systems, DQ Yin and KH Lee and CJ Wilkinson and YJ Yang and K Doss and JC Mauro, JOURNAL OF NON-CRYSTALLINE SOLIDS, 605, 122138 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122138) (abstract)
Liquefaction characteristics in triaxial tests under various gravity environments-DEM analyses, M Otsubo and S Chitravel and R Kuwano and H Kyokawa and J Koseki, COMPUTERS AND GEOTECHNICS, 156, 105245 (2023). (DOI: 10.1016/j.compgeo.2023.105245) (abstract)
Round robin test on angle of repose: DEM simulation results collected from 16 groups around the world, H Saomoto and N Kikkawa and S Moriguchi and Y Nakata and M Otsubo and V Angelidakis and YP Cheng and K Chew and G Chiaro and J Duriez and S Duverger and JI González and MJ Jiang and Y Karasaki and A Kono and XT Li and ZY Lin and A Liu and S Nadimi and H Nakase and D Nishiura and U Rashique and H Shimizu and K Tsuji and T Watanabe and XM Xu and M Zeghal, SOILS AND FOUNDATIONS, 63, 101272 (2023). (DOI: 10.1016/j.sandf.2023.101272) (abstract)
Effects of Missing Linker Defects on the Elastic Properties and Mechanical Stability of the Metal-Organic Framework HKUST-1, B Wang and PH Ying and J Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 2533-2543 (2023). (DOI: 10.1021/acs.jpcc.2c06954) (abstract)
Impact of granular inclusions on the phase behavior of colloidal gels, YK Li and JR Royer and J Sun and C Ness, SOFT MATTER, 19, 1342-1347 (2023). (DOI: 10.1039/d2sm01648f) (abstract)
Effect of the Graphitization Mechanism on the Friction and Wear Behavior of DLC Films Based on Molecular Dynamics Simulations, XH Zhu and XW Wang and YH Liu and YY Luo and Y Liu and H Zhang and X Zhao, LANGMUIR (2023). (DOI: 10.1021/acs.langmuir.2c02925) (abstract)
Structural evolution and mechanical stabilities of head-to-side nanowelding of Cu-Ag bimetallic nanowires via atomistic simulations, RR Fang and ZT Li and LJ Guo and H Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 6424-6435 (2023). (DOI: 10.1039/d2cp04965a) (abstract)
Anisotropy and Hybrid Heterosurface-Modulated Two-Dimensional Hydrogen Bond Network of Water, A Priyadarsini and BS Mallik, JOURNAL OF PHYSICAL CHEMISTRY C, 2544-2557 (2023). (DOI: 10.1021/acs.jpcc.2c07098) (abstract)
Polishing process of 4H-SiC under different pressures in a water environment, YQ Zhou and YH Huang and JM Li and WS Lv and FL Zhu, DIAMOND AND RELATED MATERIALS, 133, 109710 (2023). (DOI: 10.1016/j.diamond.2023.109710) (abstract)
Multiwall Carbon Nanotubes for Solid Lubrication of Highly Loaded Contacts, T MacLucas and A Klemenz and P Grünewald and V Presser and L Mayrhofer and G Moras and S Suarez and M Dienwiebel and F Mücklich and M Moseler, ACS APPLIED NANO MATERIALS (2023). (DOI: 10.1021/acsanm.2c04729) (abstract)
Impacts of iron rust particle and weak alkalinity on surfactant micelle structure and drag reduction ability, N Xu and ZL Liu and F Liu and W Hong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 6002-6008 (2023). (DOI: 10.1039/d2cp05116h) (abstract)
How Does Electronic Polarizability or Scaled-Charge Affect the Interfacial Properties of Room Temperature Ionic Liquids?, SJ Chen and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 1264-1275 (2023). (DOI: 10.1021/acs.jpcb.2c07981) (abstract)
Machine learning interatomic potentials for aluminium: application to solidification phenomena, N Jakse and J Sandberg and LF Granz and A Saliou and P Jarry and E Devijver and T Voigtmann and J Horbach and A Meyer, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 035402 (2023). (DOI: 10.1088/1361-648X/ac9d7d) (abstract)
A coarse-grained molecular dynamics investigation of the role of mineral arrangement on the mechanical properties of mineralized collagen fibrils, M Tavakol and TJ Vaughan, JOURNAL OF THE ROYAL SOCIETY INTERFACE, 20, 20220803 (2023). (DOI: 10.1098/rsif.2022.0803) (abstract)
Scalable computational kernels for mortar finite element methods, M Mayr and A Popp, ENGINEERING WITH COMPUTERS, 39, 3691-3720 (2023). (DOI: 10.1007/s00366-022-01779-3) (abstract)
Structure and Behavior of Oxide-Coated Aluminum in Contact with Acidic and Alkaline Aqueous Solutions- A Reactive Molecular Dynamics Simulation Study, ME Trybula and A Zydek and PA Korzhavyi and J Wojewoda-Budka, JOURNAL OF PHYSICAL CHEMISTRY C (2023). (DOI: 10.1021/acs.jpcc.2c06617) (abstract)
Molecular Dynamics Simulation Study of Organic Solvents Confined in PIM-1 and P84 Polyimide Membranes, ML Ouinten and A Szymczyk and A Ghoufi, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 1237-1243 (2023). (DOI: 10.1021/acs.jpcb.2c05796) (abstract)
Molecular Dynamics and Experimental Study of the Effect of CeF3 and NdF3 Additives on the Physical Properties of FLiNaK, AY Galashev and OR Rakhmanova and KA Abramova and KP Katin and MM Maslov and OY Tkacheva and AV Rudenko and AA Kataev and YP Zaikov, JOURNAL OF PHYSICAL CHEMISTRY B (2023). (DOI: 10.1021/acs.jpcb.2c06915) (abstract)
Dynamic structure factor and excitation spectrum of the one-component plasma: The case of weak to moderate magnetization, H Kählert and M Bonitz, CONTRIBUTIONS TO PLASMA PHYSICS, 63 (2023). (DOI: 10.1002/ctpp.202200185) (abstract)
Dependence on the thermodynamic state of self-diffusion of pseudo-hard- sphere and Lennard-Jones potentials, L Marchioni and MA Di Muro and M Hoyuelos, PHYSICAL REVIEW E, 107, 014134 (2023). (DOI: 10.1103/PhysRevE.107.014134) (abstract)
Voronoi tessellation-based algorithm for determining rigorously defined classical and generalized geometric pore size distributions, S Agrawal and S Galmarini and M Kröger, PHYSICAL REVIEW E, 107, 015307 (2023). (DOI: 10.1103/PhysRevE.107.015307) (abstract)
Effect of cosmic rays irradiation on the phase change characteristics of an on-orbit fixed point, YR Chen and CJ Xia and J Song and RH Sima and JJ Zhou and Y Liu and XF Tian and QX Zhang and XP Hao, EUROPEAN PHYSICAL JOURNAL C, 83, 74 (2023). (DOI: 10.1140/epjc/s10052-023-11201-x) (abstract)
Disordered interfaces of alkaline aluminate salt hydrates provide glimpses of Al3+ coordination changes, TR Graham and M Pouvreau and R Gorniak and HW Wang and ET Nienhuis and QRS Miller and J Liu and MP Prange and GK Schenter and CI Pearce and KM Rosso and AE Clark, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 637, 326-339 (2023). (DOI: 10.1016/j.jcis.2023.01.003) (abstract)
Nanocutting mechanisms of Cu50Zr50 amorphous alloy: A molecular dynamics simulation, XJ Kong and WW Wang and MH Wang and N Hou, JOURNAL OF NON-CRYSTALLINE SOLIDS, 605, 122161 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122161) (abstract)
Processes at lithium-hydride/deuteride surfaces upon low energy impact of H/D, PS Krstic and ET Ostrowski and S Dwivedi and A Maan and S Abe and AC van Duin and BE Koel, FRONTIERS IN PHYSICS, 11, 1105194 (2023). (DOI: 10.3389/fphy.2023.1105194) (abstract)
The coexistence region in the Van der Waals fluid and the liquid-liquid phase transitions, DQH Pham and M Chwastyk and M Cieplak, FRONTIERS IN CHEMISTRY, 10, 1106599 (2023). (DOI: 10.3389/fchem.2022.1106599) (abstract)
Thermodynamic origins of two-component multiphase condensates of proteins, PY Chew and JA Joseph and R Collepardo-Guevara and A Reinhardt, CHEMICAL SCIENCE, 14, 1820-1836 (2023). (DOI: 10.1039/d2sc05873a) (abstract)
The Physical Foundations of 3D-Printing Technology. Molecular Dynamics Simulation, SY Korostelev and EE Slyadnikov and IY Turchanovsky, RUSSIAN PHYSICS JOURNAL (2023). (DOI: 10.1007/s11182-023-02764-z) (abstract)
The interactions between dislocations and displacement cascades in FeCoCrNi concentrated solid-solution alloy and pure Ni, ZW Chen and R Wang and Y Shu and YP Lin and ZX Liu and HQ Deng and WY Hu and TF Yang, JOURNAL OF NUCLEAR MATERIALS, 576, 154286 (2023). (DOI: 10.1016/j.jnucmat.2023.154286) (abstract)
Suppressing phase disproportionation in quasi-2D perovskite light- emitting diodes, K Wang and ZY Lin and ZH Zhang and LR Jin and K Ma and AH Coffey and HR Atapattu and Y Gao and JY Park and ZT Wei and BP Finkenauer and CH Zhu and XE Meng and SN Chowdhury and ZY Chen and T Terlier and TH Do and Y Yao and KR Graham and A Boltasseva and TF Guo and LB Huang and HW Gao and BM Savoie and LT Dou, NATURE COMMUNICATIONS, 14, 397 (2023). (DOI: 10.1038/s41467-023-36118-7) (abstract)
Water filling in carbon nanotubes with different wettability and implications on nanotube/water heat transfer via atomistic simulations, A Casto and FM Bellussi and M Diego and N Del Fatti and F Banfi and P Maioli and M Fasano, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 205, 123868 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.123868) (abstract)
Defect and strain engineered MoS2/graphene catalyst for an enhanced hydrogen evolution reaction, ZY Yang and J Zhu and XL Xu and L Wang and GB Zhou and Z Yang and YF Zhang, RSC ADVANCES, 13, 4056-4064 (2023). (DOI: 10.1039/d2ra07363c) (abstract)
Rational Design of Covalent Organic Frameworks as Gas Diffusion Layers for Multi-atmosphere Lithium-Air Batteries, X Li and K Zhang and Z Li and YG Yan and YJ Yuan and L Ma and KY Xie and KP Loh, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2023). (DOI: 10.1002/anie.202217869) (abstract)
Nanoscale investigation of surface wettability distribution on bubble nucleation with variable temperature boundary condition, ZR Li and Z Cui and W Shao and Q Cao and L Cheng, NUMERICAL HEAT TRANSFER PART B-FUNDAMENTALS, 83, 433-444 (2023). (DOI: 10.1080/10407790.2023.2171926) (abstract)
Connecting Vibrational Spectroscopy to Atomic Structure via Supervised Manifold Learning: Beyond Peak Analysis, R Dingreville and D Vizoso and G Subhash and K Rajan, CHEMISTRY OF MATERIALS (2023). (DOI: 10.1021/acs.chemmater.2c03207) (abstract)
An atomistic study of fundamental bulk and defect properties in α-uranium, YH Wang and B Beeler and A Jokisaari, JOURNAL OF NUCLEAR MATERIALS, 576, 154289 (2023). (DOI: 10.1016/j.jnucmat.2023.154289) (abstract)
Learning Conductance: Gaussian Process Regression for Molecular Electronics, M Deffner and MP Weise and HT Zhang and M Mücke and J Proppe and I Franco and C Herrmann, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 992-1002 (2023). (DOI: 10.1021/acs.jctc.2c00648) (abstract)
Molecular Simulation Study of Montmorillonite in Contact with Ethanol, RH Cui and AKN Nair and YF Yang and SY Sun, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2023). (DOI: 10.1021/acs.iecr.2c03903) (abstract)
Molecular dynamics simulations of radiation response of LiAlO2 and LiAl5O8, A Roy and DJ Senor and AM Casella and R Devanathan, JOURNAL OF NUCLEAR MATERIALS, 576, 154280 (2023). (DOI: 10.1016/j.jnucmat.2023.154280) (abstract)
Atomic simulation study on the effect of Y atom and grain boundary on tensile deformation in polycrystalline magnesium alloy, WW Mei and QA Li and XY Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 23, 931-942 (2023). (DOI: 10.1016/j.jmrt.2023.01.059) (abstract)
Segregation of solute elements and strengthening effects of CoCrNiCux medium-entropy alloys: A combined experimental and simulation study, ZM Pan and H Luo and Y Wei and HX Cheng and XF Wang and QC Zhao and XG Li, JOURNAL OF ALLOYS AND COMPOUNDS, 941, 169015 (2023). (DOI: 10.1016/j.jallcom.2023.169015) (abstract)
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A computational package for measuring Topological Entanglement in Polymers, Proteins and Periodic systems (TEPPP), T Herschberg and K Pifer and E Panagiotou, COMPUTER PHYSICS COMMUNICATIONS, 286, 108639 (2023). (DOI: 10.1016/j.cpc.2022.108639) (abstract)
Machine learning assisted investigation of the barocaloric performance in ammonium iodide, X Xu and FB Li and C Niu and M Li and H Wang, APPLIED PHYSICS LETTERS, 122, 043901 (2023). (DOI: 10.1063/5.0131696) (abstract)
Collective Variables for Conformational Polymorphism in Molecular Crystals, O Elishav and R Podgaetsky and O Meikler and B Hirshberg, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 971-976 (2023). (DOI: 10.1021/acs.jpclett.2c03491) (abstract)
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Fracture universality in amorphous nanowires, K Zhao and YJ Wang and PH Cao, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 173, 105210 (2023). (DOI: 10.1016/j.jmps.2023.105210) (abstract)
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Influencing Molecular Dynamics Simulations of Ion-Exchange Membranes by Considering Comonomer Propagation, TG Mason and BD Freeman and EI Izgorodina, MACROMOLECULES, 56, 1263-1277 (2023). (DOI: 10.1021/acs.macromol.2c01743) (abstract)
From Molecular to Multiasperity Contacts How Roughness Bridges the Friction Scale Gap, L Frérot and A Crespo and JA El-Awady and MO Robbins and J Cayer-Barrioz and D Mazuyer, ACS NANO (2023). (DOI: 10.1021/acsnano.2c08435) (abstract)
Influence of Cluster Sources on the Growth Mechanisms and Chemical Composition of Bimetallic Nanoparticles, M Moreira and LC Felix and E Cottancin and M Pellarin and D Ugarte and M Hillenkamp and DS Galvao and V Rodrigues, JOURNAL OF PHYSICAL CHEMISTRY C (2023). (DOI: 10.1021/acs.jpcc.2c08044) (abstract)
Accessing the thermal conductivities of Sb2Te3 and Bi2Te3/Sb2Te3 superlattices by molecular dynamics simulations with a deep neural network potential, P Zhang and M Qin and ZH Zhang and D Jin and Y Liu and ZY Wang and ZH Lu and J Shi and R Xiong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 6164-6174 (2023). (DOI: 10.1039/d2cp05590b) (abstract)
Thermal capillary waves on bounded nanoscale thin films, JB Liu and CX Zhao and DA Lockerby and JE Sprittles, PHYSICAL REVIEW E, 107, 015105 (2023). (DOI: 10.1103/PhysRevE.107.015105) (abstract)
Atomic investigation on optimal interfacial bonding for enhanced fracture properties in polymer nanocomposites, BR Abhiram and D Ghosh, ENGINEERING FRACTURE MECHANICS, 281, 109078 (2023). (DOI: 10.1016/j.engfracmech.2023.109078) (abstract)
Theoretical study on enhancement of heat transfer of nanofluids with functionalized graphene flakes in confined nanopipe system, EM Go and E Shin and C Son and J Lee and J Cha and SK Kwak, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 119, 395-403 (2023). (DOI: 10.1016/j.jiec.2022.11.062) (abstract)
Atomistic insights into sluggish crystal growth in an undercooled CoNiCrFe multi-principal element alloy, DX Cui and JB Zhang and X Li and Z Liang and X Zhang and Y Yang and HF Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 941, 168881 (2023). (DOI: 10.1016/j.jallcom.2023.168881) (abstract)
Angular momentum conservation in spin-lattice dynamics simulations, JR Cooke and JR Lukes, PHYSICAL REVIEW B, 107, 024419 (2023). (DOI: 10.1103/PhysRevB.107.024419) (abstract)
Photosensitive ion channels in layered MXene membranes modified with plasmonic gold nanostars and cellulose nanofibers, J Yeom and A Choe and J Lee and J Kim and J Kim and SH Oh and C Park and S Na and YE Shin and Y Lee and YG Ro and SK Kwak and HYHY Ko, NATURE COMMUNICATIONS, 14, 359 (2023). (DOI: 10.1038/s41467-023-36039-5) (abstract)
Atomistic understanding towards twin boundary on the effect of crack propagation in FeNiCrCoCu high-entropy alloy and Ni, Z Zhang and TH Gao and LX Li and Y Gao and YT Liu and Q Chen and Q Xie and QQ Xiao, MATERIALS TODAY COMMUNICATIONS, 34, 105414 (2023). (DOI: 10.1016/j.mtcomm.2023.105414) (abstract)
Tensile and compressive mechanical properties of nanocrystalline calcite with grain size effect, CC Luo and XH Yang and J Li, JOURNAL OF MECHANICS, 39, 442-450 (2023). (DOI: 10.1093/jom/ufad033) (abstract)
Self-assembly for preparing nanotubes from monolayer graphyne ribbons on a carbon nanotube, B Song and K Cai and J Shi and QH Qin, NANOTECHNOLOGY, 34, 045602 (2023). (DOI: 10.1088/1361-6528/ac9d45) (abstract)
Room-temperature nanojoining of silver nanowires by graphene oxide for highly conductive flexible transparent electrodes, S Ding and SC Zhang and T Yin and H Zhang and CX Wang and Y Wang and QK Li and N Zhou and FY Su and Z Jiang and D Tan and RS Yang, NANOTECHNOLOGY, 34, 045201 (2023). (DOI: 10.1088/1361-6528/ac9c09) (abstract)
Effects of Iron Addition on the Collision of Polycyclic Aromatic Hydrocarbon Clusters: A Molecular Dynamics Study, YX Zhou and DY Hou and XQ You, JOURNAL OF PHYSICAL CHEMISTRY A (2023). (DOI: 10.1021/acs.jpca.2c06666) (abstract)
Atomic-scale insight into interaction mechanism between screw dislocation and HCP phase in high-entropy alloy, RN Li and HY Song and MX Xiao and MR An, JOURNAL OF APPLIED PHYSICS, 133, 034302 (2023). (DOI: 10.1063/5.0130784) (abstract)
Finding the bulk viscosity of air from Rayleigh-Brillouin light scattering spectra, D Bruno and A Frezzotti and SH Jamali and W van de Water, JOURNAL OF CHEMICAL PHYSICS, 158, 031101 (2023). (DOI: 10.1063/5.0136837) (abstract)
Energy localization efficiency in 1,3,5-trinitro-2,4,6-triaminobenzene pore collapse mechanisms, BW Hamilton and TC Germann, JOURNAL OF APPLIED PHYSICS, 133, 035901 (2023). (DOI: 10.1063/5.0133983) (abstract)
Characterization of Plastic Deformation in CuZr Metallic Glasses Subjected to the Rolling Process, R Sivaraman and FMA Altalbawy and AMH Wais and HA Lafta and S Hashemi, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2023, 5963742 (2023). (DOI: 10.1155/2023/5963742) (abstract)
Desalination behavior of composite membrane with petal shaped pore- formed by superimposition of covalent organic framework with large aperture difference, MJ Guan and DF Yang and Q Li and HT Zhang and JA Xu and MM Cai and WK Lin and SQ Ma and QZ Liu, APPLIED SURFACE SCIENCE, 616, 156441 (2023). (DOI: 10.1016/j.apsusc.2023.156441) (abstract)
A study on prenucleation and heterogeneous nucleation in liquid Pb on solid Al using molecular dynamics simulations, H Men and Z Fan, JOURNAL OF CHEMICAL PHYSICS, 158, 034506 (2023). (DOI: 10.1063/5.0134154) (abstract)
Does twist angle affect the properties of water confined inside twisted bilayer graphene?, J Majumdar and S Dasgupta and S Mandal and M Moid and M Jain and PK Maiti, JOURNAL OF CHEMICAL PHYSICS, 158, 034501 (2023). (DOI: 10.1063/5.0139256) (abstract)
Understanding dynamics in coarse-grained models. I. Universal excess entropy scaling relationship, JHY Jin and KS Schweizer and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 158, 034103 (2023). (DOI: 10.1063/5.0116299) (abstract)
Can graphene improve the thermal conductivity of copper nanofluids?, GJ Olguin-Orellana and GJ Soldano and J Alzate-Morales and MB Camarada and MM Mariscal, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 5489-5500 (2023). (DOI: 10.1039/d3cp00064h) (abstract)
Quantitative analysis of grinding performance of cubic silicon carbide surface texture lubricated with water film, ZZ Ou and WL Wu and HF Dai, TRIBOLOGY INTERNATIONAL, 180, 108267 (2023). (DOI: 10.1016/j.triboint.2023.108267) (abstract)
Enabling All-Solid-State Li Metal Batteries Operated at 30 °C by Molecular Regulation of Polymer Electrolyte, Y Wei and TH Liu and WJ Zhou and H Cheng and XT Liu and J Kong and Y Shen and HH Xu and YH Huang, ADVANCED ENERGY MATERIALS, 13 (2023). (DOI: 10.1002/aenm.202203547) (abstract)
Experimental and Computational Study of Microstructure of Al2FeCoNiCu High-Entropy Alloy, MB Kivy and AK Mahata and R Thompson and J Palominos and M Kestenbaum and L Hunter, JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 44, 76-85 (2023). (DOI: 10.1007/s11669-023-01024-4) (abstract)
Molecular Mechanics of Disordered Solids, F Bamer and F Ebrahem and B Markert and B Stamm, ARCHIVES OF COMPUTATIONAL METHODS IN ENGINEERING, 30, 2105-2180 (2023). (DOI: 10.1007/s11831-022-09861-1) (abstract)
Effect of Varying Stiffness and Functionalization on the Interfacial Failure Behavior of Isotactic Polypropylene on Hydroxylated γ-Al2O3 by MD Simulation, Y Suganum and JA Elliott, ACS APPLIED MATERIALS & INTERFACES (2023). (DOI: 10.1021/acsami.2c19593) (abstract)
Tunable local piezopotential properties of zinc oxide nanowires grown by remote epitaxy, J Zhang and JL Zhou, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 157, 107345 (2023). (DOI: 10.1016/j.mssp.2023.107345) (abstract)
Insight into pyrolysis behavior of silicone-phenolic hybrid aerogel through thermal kinetic analysis and ReaxFF MD simulations, J Xiao and HQ Zhang and X Gao and HY Wang and GD Fang and B Wang and CQ Hong and SH Meng, CHEMICAL ENGINEERING JOURNAL, 458, 141480 (2023). (DOI: 10.1016/j.cej.2023.141480) (abstract)
Local Molecular Field Theory for Coulomb Interactions in Aqueous Solutions, A Gao and RC Remsing and JD Weeks, JOURNAL OF PHYSICAL CHEMISTRY B (2023). (DOI: 10.1021/acs.jpcb.2c06988) (abstract)
High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity, M Islamov and H Babaei and R Anderson and KB Sezginel and JR Long and AJH McGaughey and DA Gomez-Gualdron and CE Wilmer, NPJ COMPUTATIONAL MATERIALS, 9, 11 (2023). (DOI: 10.1038/s41524-022-00961-x) (abstract)
Molecular dynamics simulation of the mechanical characteristics of brick structure reinforced with graphene nanosheet, GF Cao and M Rabiei and HM Al-Tamimi and N Nasajpour-Esfahani and R Sabetvand and A Shamshiri and M Hekmatifar and D Toghraie and SK Hadrawi, SOLID STATE COMMUNICATIONS, 361, 115078 (2023). (DOI: 10.1016/j.ssc.2023.115078) (abstract)
Recent advances on graphyne and its family members as membrane materials for water purification and desalination, KH Lasisi and OK Abass and KS Zhang and TF Ajibade and FO Ajibade and JO Ojediran and ES Okonofua and JR Adewumi and PD Ibikunle, FRONTIERS IN CHEMISTRY, 11, 1125625 (2023). (DOI: 10.3389/fchem.2023.1125625) (abstract)
Surface morphology and carbon structure effects on sputtering: Bridging scales between molecular dynamics simulations and experiments, H Tran and HB Chew, CARBON, 205, 180-193 (2023). (DOI: 10.1016/j.carbon.2023.01.015) (abstract)
The role of surface topography in the self-assembly of polymeric surfactants, M Liu and JD Farrell and XR Zhang and J Dobnikar and S Angioletti-Uberti, SOFT MATTER, 19, 1709-1719 (2023). (DOI: 10.1039/d2sm01540d) (abstract)
Molecular Dynamics Study of the Beryllium Interaction with C-S-H Phases, I Androniuk and N Çevirim-Papaioannou and M Altmaier and X Gaona, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 1798-1807 (2023). (DOI: 10.1021/acs.jpcc.2c07030) (abstract)
Effects of Li content on stability, electronic and Li-ion diffusion properties of Li3xLa(2/3)-x?(1/3)-2xTiO3 surface br, H Biao and S Bao- Zhen and W Jing-Xuan and S Jing and X Bo, ACTA PHYSICA SINICA, 72, 028201 (2023). (DOI: 10.7498/aps.72.20221808) (abstract)
Atomic-Scale Study on the Interaction Mechanism between Cracking and Typical Grain Boundaries in 15-5 PH Stainless Steel, B Li and CH Jin and GQ Li and JH Zhao and JS Chen and LF Ma and RDK Misra, STEEL RESEARCH INTERNATIONAL, 94 (2023). (DOI: 10.1002/srin.202200509) (abstract)
Crumpled Kirigami, WMA Jayawardana and YC Liao and ZF Li and WJ Xia and AB Croll, SOFT MATTER, 19, 1081-1091 (2023). (DOI: 10.1039/d2sm01584f) (abstract)
Strengthening Fe50+xMn25Cr15Ni10-x medium-entropy alloys by Ni/Fe replacement: Experiments and molecular dynamics study, HY Wang and KS Zhang and LB Chen and QY Gao and X Zhao and C Chen and ZH Han and R Wei, INTERMETALLICS, 155, 107833 (2023). (DOI: 10.1016/j.intermet.2023.107833) (abstract)
On the Origin of Interfacial Resistance in Ideal Nanomaterials, SK Bhatia and RC Dutta, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 2035-2044 (2023). (DOI: 10.1021/acs.jpcc.2c07828) (abstract)
Penetration of Cell Surface Glycocalyx by Enveloped Viruses Is Aided by Weak Multivalent Adhesive Interaction, XY Cui and XF Zhang and A Jagota, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 486-494 (2023). (DOI: 10.1021/acs.jpcb.2c06662) (abstract)
Operability timescale of defect-engineered graphene, N Melchioni and L Bellucci and A Tredicucci and F Bianco, SURFACES AND INTERFACES, 37, 102662 (2023). (DOI: 10.1016/j.surfin.2023.102662) (abstract)
Probing Temperature Responsivity of Microgels and Its Interplay with a Solid Surface by Super-Resolution Microscopy and Numerical Simulations, X Shaulli and R Rivas-Barbosa and MJ Bergman and C Zhang and N Gnan and F Scheffold and E Zaccarelli, ACS NANO (2023). (DOI: 10.1021/acsnano.2c07569) (abstract)
Diffusion in undoped and Cr-doped amorphous UO 2, MW Owen and MWD Cooper and MJD Rushton and A Claisse and WE Lee and SC Middleburgh, JOURNAL OF NUCLEAR MATERIALS, 576, 154270 (2023). (DOI: 10.1016/j.jnucmat.2023.154270) (abstract)
Microscopic insights into synergism effect of different hydrate inhibitors on methane hydrate formation: Experiments and molecular dynamics simulations, B Liao and JT Wang and JS Sun and KH Lv and L Liu and Q Wang and R Wang and XD Lv and YD Wang and ZX Chen, FUEL, 340, 127488 (2023). (DOI: 10.1016/j.fuel.2023.127488) (abstract)
Femtosecond laser surface modification of 4H-SiC improves machinability, YH Huang and YQ Zhou and JM Li and FL Zhu, APPLIED SURFACE SCIENCE, 615, 156436 (2023). (DOI: 10.1016/j.apsusc.2023.156436) (abstract)
Low-Density Multilayer Graphdiyne Film with Excellent Energy Dissipation Capability under Micro-Ballistic Impact, KL Xiao and WY Jin and HB Liu and CG Huang and YL Li and XQ Wu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202212361) (abstract)
The buckling-condensation mechanism driving gas vesicle collapse, TY Zhao and M Dunbar and S Keten and NA Patankar, SOFT MATTER, 19, 1174-1185 (2023). (DOI: 10.1039/d2sm00493c) (abstract)
Design and Screening of Metal-Organic Frameworks for Ethane/Ethylene Separation, SH Han and J Kim, ACS OMEGA (2023). (DOI: 10.1021/acsomega.2c07517) (abstract)
Effects of size ratio on particle packing in binary glasses, HJ Zhang and CJ Luo and ZY Zheng and YL Han, ACTA MATERIALIA, 246, 118700 (2023). (DOI: 10.1016/j.actamat.2023.118700) (abstract)
Effect of surface termination on the balance between friction and failure of Ti3C2Tx MXenes, QP Yang and SJ Eder and A Martini and PG Grützmacher, NPJ MATERIALS DEGRADATION, 7, 6 (2023). (DOI: 10.1038/s41529-023-00326-9) (abstract)
A theoretical approach on estimating temperature-dependent optical properties of two typical molten alkali chloride salts (KCl and NaCl), ZH Ruan and YL Zhu and Y Yuan and HP Tan, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 187, 108153 (2023). (DOI: 10.1016/j.ijthermalsci.2023.108153) (abstract)
Methods for Calculating the Lattice Thermal Conductivity of Metals at High and Low Temperatures, EI Salamatov and EB Dolgusheva, PHYSICS OF THE SOLID STATE (2023). (DOI: 10.1134/S1063783422090074) (abstract)
Molecular dynamics simulations of active entangled polymers reptating a mesh, AR Tejedor and R Carracedo and J Ramírez, POLYMER, 268, 125677 (2023). (DOI: 10.1016/j.polymer.2023.125677) (abstract)
Analysis of the effect of temperature and density on polyetherimide pyrolysis toward carbon molecular sieve membrane formation, AM Christmann and AR Muniz, CARBON, 205, 97-111 (2023). (DOI: 10.1016/j.carbon.2023.01.016) (abstract)
AlN/diamond interface nanoengineering for reducing thermal boundary resistance by molecular dynamics simulations, ZJ Qi and W Shen and R Li and X Sun and LJ Li and QJ Wang and G Wu and K Liang, APPLIED SURFACE SCIENCE, 615, 156419 (2023). (DOI: 10.1016/j.apsusc.2023.156419) (abstract)
Cooperative passivation of perovskite solar cells by alkyldimethylammonium halide amphiphiles, EA Alharbi and A Krishna and N Lempesis and M Dankl and I Mosquera-Lois and MA Hope and TP Baumeler and G Kakavelakis and A Mishra and FT Eickemeyer and O Ouellette and T Chawanpunyawat and A Hagfeldt and SM Zakeeruddin and L Emsley and L Pfeifer and U Roethlisberger and M Grätzel, JOULE, 7, 183-200 (2023). (DOI: 10.1016/j.joule.2022.11.013) (abstract)
Construction of angstrom-scale ion channels with versatile pore configurations and sizes by metal-organic frameworks, XY Li and GP Jiang and MP Jian and C Zhao and J Hou and AW Thornton and XY Zhang and JZ Liu and BD Freeman and HT Wang and L Jiang and HC Zhang, NATURE COMMUNICATIONS, 14, 286 (2023). (DOI: 10.1038/s41467-023-35970-x) (abstract)
Fibrin fiber deformation mechanisms: insights from phenomenological modeling to molecular details, N Filla and YP Zhao and XQ Wang, BIOMECHANICS AND MODELING IN MECHANOBIOLOGY, 22, 851-869 (2023). (DOI: 10.1007/s10237-022-01685-z) (abstract)
Steps of actin filament branch formation by Arp2/3 complex investigated with coarse-grained molecular dynamics, ST Zhang and D Vavylonis, FRONTIERS IN CELL AND DEVELOPMENTAL BIOLOGY, 11, 1071977 (2023). (DOI: 10.3389/fcell.2023.1071977) (abstract)
A polymer chain with dipolar active forces in connection to spatial organization of chromatin, S Chaki and L Theeyancheri and R Chakrabarti, SOFT MATTER, 19, 1348-1355 (2023). (DOI: 10.1039/d2sm01170k) (abstract)
Accurate estimation of dynamical quantities for nonequilibrium nanoscale systems, Z Xu and H Li and M Ma, PHYSICAL REVIEW E, 107, 014124 (2023). (DOI: 10.1103/PhysRevE.107.014124) (abstract)
The interfacial stability of single crystal superalloy affected by the phase structure of the Ni-Al coating, J Wen and JY Sun and BX Du and Y Chen and X Yan, SCRIPTA MATERIALIA, 227, 115297 (2023). (DOI: 10.1016/j.scriptamat.2023.115297) (abstract)
Molecular dynamics simulation of Cr-N clusters formation in high nitrogen austenitic stainless steel, L Liu and GC Wang and YY Xiao and Z Zhao and ZB Yang, SCRIPTA MATERIALIA, 227, 115309 (2023). (DOI: 10.1016/j.scriptamat.2023.115309) (abstract)
Atomistic simulations of He bubbles in Beryllium, JQ Xi and YQ Shi and V Pronskikh and F Pellemoine and D Morgan and I Szlufarska, JOURNAL OF NUCLEAR MATERIALS, 576, 154249 (2023). (DOI: 10.1016/j.jnucmat.2023.154249) (abstract)
Cyclic plasticity and deformation mechanism of AlCrCuFeNi high entropy alloy, HG Nguyen and TH Fang and DQ Doan, JOURNAL OF ALLOYS AND COMPOUNDS, 940, 168838 (2023). (DOI: 10.1016/j.jallcom.2023.168838) (abstract)
Molecular insights into CH4/H2O transport and hydrate formation in hydrophobic metal-organic frameworks ZIF-8: Implication for CH4 storage by adsorption-hydration hybrid method, J Duan and XY Jiang and Y Fu and SJ Chen and MC Zi, FUEL, 337, 126851 (2023). (DOI: 10.1016/j.fuel.2022.126851) (abstract)
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes, L Krep and F Schmalz and F Solbach and L Komissarov and T Nevolianis and WA Kopp and T Verstraelen and K Leonhard, CHEMPHYSCHEM, 24 (2023). (DOI: 10.1002/cphc.202200783) (abstract)
Effects of pore size on the lubrication properties of porous polyimide retainer material, WB Chen and WZ Wang and PZ Zhu and XY Ge, FRICTION, 11, 1419-1429 (2023). (DOI: 10.1007/s40544-022-0670-1) (abstract)
Investigating silica interface rate-dependent friction behavior under dry and lubricated conditions with molecular dynamics, WQ Xu and ZY Yin and YY Zheng, ACTA GEOTECHNICA, 18, 3543-3554 (2023). (DOI: 10.1007/s11440-022-01792-2) (abstract)
A Mori-Zwanzig Dissipative Particle Dynamics Approach for Anisotropic Coarse Grained Molecular Dynamics, KC Chan and Z Li and W Wenzel, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023). (DOI: 10.1021/acs.jctc.2c00960) (abstract)
Atomistic origin of mechanochemical NH3 synthesis on Fe catalysts, HW Lee and GU Jeong and MC Kim and D Kim and S Kim and SS Han, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 3931-3941 (2023). (DOI: 10.1016/j.ijhydene.2022.10.193) (abstract)
Cluster classification by chemi-topology, K Nishio, COMPUTER PHYSICS COMMUNICATIONS, 286, 108659 (2023). (DOI: 10.1016/j.cpc.2023.108659) (abstract)
Atomistic study on thermo-mechanical behavior and structural anisotropy of montmorillonite under triaxial tension and compression, PC Wei and YY Zheng and A Zaoui and ZY Yin, APPLIED CLAY SCIENCE, 233, 106817 (2023). (DOI: 10.1016/j.clay.2023.106817) (abstract)
Molecular dynamics study of thermal transport across Ga2O3-diamond interfaces, A Petkov and A Mishra and JW Pomeroy and M Kuball, APPLIED PHYSICS LETTERS, 122, 031602 (2023). (DOI: 10.1063/5.0132859) (abstract)
Accelerated calculation of configurational free energy using a combination of reverse Monte Carlo and neural network models: Adsorption isotherm for 2D square and triangular lattices, AK Ball and S Rana and G Agrahari and A Chatterjee, COMPUTER PHYSICS COMMUNICATIONS, 285, 108654 (2023). (DOI: 10.1016/j.cpc.2022.108654) (abstract)
Hydrogen-Enhanced Catalytic Conversion of Amorphous Carbon to Graphene for Achieving Superlubricity, RY Li and X Yang and M Ma and JY Zhang, SMALL, 19 (2023). (DOI: 10.1002/smll.202206580) (abstract)
Enhanced path sampling using subtrajectory Monte Carlo moves, DT Zhang and E Riccardi and TS Van Erp, JOURNAL OF CHEMICAL PHYSICS, 158, 024113 (2023). (DOI: 10.1063/5.0127249) (abstract)
A coarse-grain reactive model of RDX: Molecular resolution at the μm scale, BH Lee and MN Sakano and JP Larentzos and JK Brennan and A Strachan, JOURNAL OF CHEMICAL PHYSICS, 158, 024702 (2023). (DOI: 10.1063/5.0122940) (abstract)
CO2 capture using dicationic ionic liquids (DILs): Molecular dynamics and DFT-IR studies on the role of cations, M Torkzadeh and M Moosavi, JOURNAL OF CHEMICAL PHYSICS, 158, 024503 (2023). (DOI: 10.1063/5.0131507) (abstract)
Entropy scaling of viscosity for molecular models of molten salts, JM Young and IH Bell and AH Harvey, JOURNAL OF CHEMICAL PHYSICS, 158, 024502 (2023). (DOI: 10.1063/5.0127250) (abstract)
Predicting molecule size distribution in hydrocarbon pyrolysis using random graph theory, V Dufour-Dêcieux and C Moakler and EJ Reed and M Cameron, JOURNAL OF CHEMICAL PHYSICS, 158, 024101 (2023). (DOI: 10.1063/5.0133641) (abstract)
Negative differential thermal resistance effect in a nanoscale sandwiched system with nanostructured surfaces, HY Li and J Wang and GD Xia, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 142, 106605 (2023). (DOI: 10.1016/j.icheatmasstransfer.2022.106605) (abstract)
Design of functionally graded Ti-Al alloy with adjustable mechanical properties: a molecular dynamics insights, Y Gao and Q Xie and TH Gao and WS Yang and Q Chen and Z Tian and LX Li and YC Liang and B Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 23, 258-267 (2023). (DOI: 10.1016/j.jmrt.2023.01.016) (abstract)
Nucleation experiments on a titanium-carbon system imply nonclassical formation of presolar grains, Y Kimura and KK Tanaka and Y Inatomi and C Aktas and J Blum, SCIENCE ADVANCES, 9, eadd8295 (2023). (DOI: 10.1126/sciadv.add8295) (abstract)
Autonomous discovery of emergent morphologies in directed self-assembly of block copolymer blends, GS Doerk and A Stein and S Bae and MM Noack and M Fukuto and KG Yager, SCIENCE ADVANCES, 9, eadd3687 (2023). (DOI: 10.1126/sciadv.add3687) (abstract)
A New Insight of Anti-Solvent Electrolytes for Aqueous Zinc-Ion Batteries by Molecular Modeling, YL Zhu and JN Hao and Y Huang and Y Jiao, SMALL STRUCTURES, 4 (2023). (DOI: 10.1002/sstr.202200270) (abstract)
Predicting Structural Properties of Pure Silica Zeolites Using Deep Neural Network Potentials, AR Kulkarni and TG Sours, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 1455-1463 (2023). (DOI: 10.1021/acs.jpcc.2c08429) (abstract)
Mechanisms of soot thermal decomposition: Reactive molecular dynamics study, D Potapov and N Orekhov, COMBUSTION AND FLAME, 249, 112596 (2023). (DOI: 10.1016/j.combustflame.2022.112596) (abstract)
Particle migration behavior between TiO2 and magnetite under high-temperature oxidative roasting: An experimental and molecular dynamics study, YZ Wang and JL Zhang and Q Cheng and ZJ Liu and Z Li, POWDER TECHNOLOGY, 416, 118226 (2023). (DOI: 10.1016/j.powtec.2023.118226) (abstract)
Unravelling the dissolution dynamics of silicate minerals by deep learning molecular dynamics simulation: A case of dicalcium silicate, YJ Li and H Pan and ZJ Li, CEMENT AND CONCRETE RESEARCH, 165, 107092 (2023). (DOI: 10.1016/j.cemconres.2023.107092) (abstract)
Fundamental links between shear transformation, fi relaxation, and string-like motion in metallic glasses, ZY Zhou and Y Sun and L Gao and YJ Wang and HB Yu, ACTA MATERIALIA, 246, 118701 (2023). (DOI: 10.1016/j.actamat.2023.118701) (abstract)
Enhancing the fabrication yield of NV centers in diamond by pre-doping using molecular dynamics simulation, W Zhao and ZW Xu and F Ren and B Dong and JL Zhao and PF Wang, DIAMOND AND RELATED MATERIALS, 132, 109683 (2023). (DOI: 10.1016/j.diamond.2023.109683) (abstract)
Kirigami-Inspired Thermal Regulator, HY Ouyang and YQ Gu and ZB Gao and L Hu and Z Zhang and J Ren and BW Li and J Sun and Y Chen and XD Ding, PHYSICAL REVIEW APPLIED, 19, L011001 (2023). (DOI: 10.1103/PhysRevApplied.19.L011001) (abstract)
Spatially resolved structural order in low-temperature liquid electrolyte, YJ Xie and JY Wang and BH Savitzky and Z Chen and Y Wang and S Betzler and K Bustillo and K Persson and Y Cui and LW Wang and C Ophus and P Ercius and HM Zheng, SCIENCE ADVANCES, 9, eadc9721 (2023). (DOI: 10.1126/sciadv.adc9721) (abstract)
Dipolar and quadrupolar characteristics of shear transformation in two dimensional metallic glasses, RH Shi and YC Wu and F Shuang and ZW Zhang, MATERIALS TODAY COMMUNICATIONS, 34, 105389 (2023). (DOI: 10.1016/j.mtcomm.2023.105389) (abstract)
Positioning of interstitial carbon atoms in the deformed Fe-C system, Y Yang and XQ Ou and H Zhang and M Song, MATERIALS TODAY COMMUNICATIONS, 34, 105377 (2023). (DOI: 10.1016/j.mtcomm.2023.105377) (abstract)
Cryogenic friction behavior and thermolubricity effect of graphene film on copper substrate, QS Bai and WM Guo and YH Dou and X He and S Liu and YB Guo, INDUSTRIAL LUBRICATION AND TRIBOLOGY, 75, 230-237 (2023). (DOI: 10.1108/ILT-09-2021-0370) (abstract)
Predicting mechanical fields near cracks using a progressive transformer diffusion model and exploration of generalization capacity, MJ Buehler, JOURNAL OF MATERIALS RESEARCH, 38, 1317-1331 (2023). (DOI: 10.1557/s43578-023-00892-3) (abstract)
Coupled Evolution of Sliding and Rolling of Carbon Nanotubes: Effect of Lattice Mismatch and Size, ZL Luo and W Gao, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 1665-1672 (2023). (DOI: 10.1021/acs.jpcc.2c07101) (abstract)
Atomic insights into interface-mediated plasticity and engineering principles for heterogeneous serrated interfaces, Y Zhang and ZR Liu and BN Yao and D Legut and RF Zhang, INTERNATIONAL JOURNAL OF PLASTICITY, 160, 103498 (2023). (DOI: 10.1016/j.ijplas.2022.103498) (abstract)
Fundamentals of energy storage from first principles simulations: Challenges and opportunities, PM Kowalski and T Bornhake and O Cheong and N Dohrmann and ALK Liston and SK Potts and A Shad and R Tesch and YY Ting, FRONTIERS IN ENERGY RESEARCH, 10, 1096190 (2023). (DOI: 10.3389/fenrg.2022.1096190) (abstract)
Assessment of the electron-proton energy relaxation rates extracted from molecular dynamics simulations in weakly-coupled hydrogen plasmas, CZ Gao and CB Zhang and Y Cai and Y Wu and ZF Fan and P Wang and JG Wang, PHYSICAL REVIEW E, 107, 015203 (2023). (DOI: 10.1103/PhysRevE.107.015203) (abstract)
Atomic-scale study of the {11(2)over-bar1} twinning and {11(2)over- bar2}-{11(2)over-bar1} double twinning mechanisms in pure titanium, H Zhang and XQ Ou and S Ni and HG Yan and XZ Liao and M Song, INTERNATIONAL JOURNAL OF PLASTICITY, 160, 103486 (2023). (DOI: 10.1016/j.ijplas.2022.103486) (abstract)
Size dependent change of mean square displacement in gold nanocrystals: A molecular dynamics simulation, M Batyrow and I Eruçar and H Öztürk, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 35 (2023). (DOI: 10.1002/cpe.7566) (abstract)
Recovery of release cloud from laser shock-loaded graphite and hydrocarbon targets: in search of diamonds, AK Schuster and K Voigt and B Klemmed and NJ Hartley and J Luetgert and M Zhang and C Baehtz and A Benad and C Brabetz and T Cowan and T Döppner and DJ Erb and A Eychmüller and S Facsko and RW Falcone and LB Fletcher and S Frydrych and GC Ganzenmüller and DO Gericke and SH Glenzer and J Grenzer and U Helbig and S Hiermaier and R Hübner and AL Garcia and HJ Lee and MJ MacDonald and EE McBride and P Neumayer and A Pak and A Pelka and I Prencipe and A Prosvetov and A Rack and A Ravasio and R Redmer and D Reemts and M Rödel and M Schoelmerich and D Schumacher and M Tomut and SJ Turner and AM Saunders and P Sun and J Vorberger and A Zettl and D Kraus, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 025301 (2023). (DOI: 10.1088/1361-6463/ac99e8) (abstract)
Bioadhesive Design Toward Renewable Composites: Adhesive Distribution and Molecular Adhesion, SF Zhou and K Jin and T Khan and Z Martin- Moldes and DL Kaplan and MJ Buehler, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202201134) (abstract)
Study on the elastoplastic deformation behavior and dislocation evolution of 4H-SiC film, LH Xue and G Feng and B Gao and S Liu, JOURNAL OF CRYSTAL GROWTH, 605, 127082 (2023). (DOI: 10.1016/j.jcrysgro.2023.127082) (abstract)
Investigations on the damping of acoustic vibrations of single gold nanoparticles in water by continuum and atomistic simulations, Y Gan and H Cai, MATERIALS TODAY COMMUNICATIONS, 34, 105314 (2023). (DOI: 10.1016/j.mtcomm.2023.105314) (abstract)
Effects of nitrogen-free species on NO removal performance by coal pyrolysis gas via reactive molecular dynamics simulations, ZZ Bai and XZ Jiang and KH Luo, JOURNAL OF THE ENERGY INSTITUTE, 107, 101172 (2023). (DOI: 10.1016/j.joei.2023.101172) (abstract)
Contact models for the multi-sphere discrete element method, N Berry and YH Zhang and S Haeri, POWDER TECHNOLOGY, 416, 118209 (2023). (DOI: 10.1016/j.powtec.2022.118209) (abstract)
The effect of substrate vibration on Ag nanoparticle formation on SiO2 via thermally-induced dewetting: A molecular dynamics study, L Wang, THIN SOLID FILMS, 767, 139674 (2023). (DOI: 10.1016/j.tsf.2023.139674) (abstract)
Molecular interaction and corrosion inhibition of benzophenone and its derivative on mild steel in 1 N HCl: Electrochemical, DFT and MD simulation studies, S Ravi and S Peters and E Varathan and M Ravi and JA Selvi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 661, 130919 (2023). (DOI: 10.1016/j.colsurfa.2023.130919) (abstract)
Two-temperature molecular dynamics simulations of crystal growth in a tungsten supercooled melt, J Grossi and V Pisarev, JOURNAL OF PHYSICS- CONDENSED MATTER, 35, 015401 (2023). (DOI: 10.1088/1361-648X/ac9ef6) (abstract)
Numerical and experimental analysis in the energy dissipation of additively-manufactured particle dampers based on complex power method, HH Guo and K Ichikawa and H Sakai and H Zhang and A Takezawa, COMPUTATIONAL PARTICLE MECHANICS, 10, 1077-1091 (2023). (DOI: 10.1007/s40571-022-00540-3) (abstract)
Effect of Topology on the Collapse Transition and the Instantaneous Shape of a Model Heteropolymer, TV Singh and LS Shagolsem, MACROMOLECULAR THEORY AND SIMULATIONS, 32 (2023). (DOI: 10.1002/mats.202200074) (abstract)
Wettability of net C, net W and net Y: a molecular dynamics simulation study, A Hamzei and H Hajiabadi and MT Rad, RSC ADVANCES, 13, 2318-2328 (2023). (DOI: 10.1039/d2ra07811b) (abstract)
Integrated Ion-Exchange Membrane Resin Wafer Assemblies for Aromatic Organic Acid Separations Using Electrodeionization, ML Jordan and G Kokoszka and HKG Dona and DI Senadheera and R Kumar and YJ Lin and CG Arges, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 11, 945-956 (2023). (DOI: 10.1021/acssuschemeng.2c05255) (abstract)
Promoting Effect of Common Marine Cations on Hydrate Dissociation and Structural Evolution under a Static Electric Field, BB Chen and KH Li and HR Sun and LL Jiang and MJ Yang and YC Song, JOURNAL OF PHYSICAL CHEMISTRY B (2023). (DOI: 10.1021/acs.jpcb.2c05382) (abstract)
Short range order in disordered spinels and the impact on cation vacancy transport, P Hatton and BP Uberuaga, JOURNAL OF MATERIALS CHEMISTRY A, 11, 3471-3480 (2023). (DOI: 10.1039/d2ta06102c) (abstract)
Molecular dynamics simulation of oxidation growth of ZnO nanopillars, Y Gao and QY Fan and LY Wang and SC Sun and X Yu, COMPUTATIONAL MATERIALS SCIENCE, 219, 112008 (2023). (DOI: 10.1016/j.commatsci.2023.112008) (abstract)
Effective diamond deposition on Ti:sapphire with a Cr interlayer via microwave plasma chemical vapor deposition, Y Zhu and SL Zhang and XH Yu and SM Li and MZ He and CY Hu and CC Zhao and Y Hang, CRYSTENGCOMM, 25, 1286-1294 (2023). (DOI: 10.1039/d2ce01544g) (abstract)
Interfacial Tensions ,Solubilities ,and Transport Properties of the H2/H2O/NaCl System: A Molecular Simulation Study, WA van Rooijen and P Habibi and K Xu and P Dey and TJH Vlugt and H Hajibeygi and OA Moultos, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 69, 307-319 (2023). (DOI: 10.1021/acs.jced.2c00707) (abstract)
Atomic simulations on the deformation mechanisms in nano-crystalline Ni-Al series Ni-based superalloy based on grain size, strain rate and temperature, HC Dong and TH Xu and TY Ning and M Liu and DY Wu and HK Ma and ZH Feng and B Narayanaswamy and R Su and T Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 23, 77-89 (2023). (DOI: 10.1016/j.jmrt.2022.12.183) (abstract)
Fracture behavior of B2 phase matrix of Ti2AlNb-based alloy with microcracks of different orientations, KM Xue and YQ Zhang and M Meng and LS Wang and P Li, ENGINEERING FRACTURE MECHANICS, 279, 109050 (2023). (DOI: 10.1016/j.engfracmech.2023.109050) (abstract)
Influence of group IV element on basic mechanical properties of BCC medium-entropy alloys using machine-learning potentials, I Lobzenko and Y Shiihara and H Mori and T Tsuru, COMPUTATIONAL MATERIALS SCIENCE, 219, 112010 (2023). (DOI: 10.1016/j.commatsci.2023.112010) (abstract)
Preservable superhydrophilicity of thermally cured graphene- nanoplatelets/epoxy nanocomposite coatings, GD Sia and XY Hong and H Yu and HA Wu and YM Hung, COMPOSITES PART B-ENGINEERING, 252, 110500 (2023). (DOI: 10.1016/j.compositesb.2023.110500) (abstract)
Engineering gas separation property of metal-organic framework membranes via polymer insertion, HL Hung and T Iizuka and XP Deng and Q Lyu and CH Hsu and N Oe and LC Lin and N Hosono and DY Kang, SEPARATION AND PURIFICATION TECHNOLOGY, 310, 123115 (2023). (DOI: 10.1016/j.seppur.2023.123115) (abstract)
Molecular dynamics study of the effect of substrate temperature on the barrier behavior in aluminum oxide Josephson junctions, CB Han and HH Sun and CF Hou and JL Qiu and WL Wang and FD Liu and Z Shan, APPLIED SURFACE SCIENCE, 615, 156369 (2023). (DOI: 10.1016/j.apsusc.2023.156369) (abstract)
Combustion simulations of AlH3 and ethanol nanofluid by ReaxFF, YX Cheng and FQ Zhao and SY Xu and XH Ju and Y Zhao, FUEL, 339, 127438 (2023). (DOI: 10.1016/j.fuel.2023.127438) (abstract)
Mechanical properties of twisted CNT fibers: A molecular dynamic study, MW Niu and YS Zhao and C Sui and YN Sang and WZ Hao and JX Li and XD He and C Wang, MATERIALS TODAY COMMUNICATIONS, 34, 105378 (2023). (DOI: 10.1016/j.mtcomm.2023.105378) (abstract)
A data driven approach to model thermal boundary resistance from molecular dynamics simulations, A Anandakrishnan and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 3258-3269 (2023). (DOI: 10.1039/d2cp04551f) (abstract)
Modulation of Structural, Electronic, and Optical Properties of Titanium Nitride Thin Films by Regulated In Situ Oxidation, M Roy and K Sarkar and J Som and MA Pfeifer and V Craciun and JD Schall and S Aravamudhan and FW Wise and D Kumar, ACS APPLIED MATERIALS & INTERFACES, 15, 4733-4742 (2023). (DOI: 10.1021/acsami.2c18926) (abstract)
ATESA: An Automated Aimless Shooting Workflow, T Burgin and S Ellis and HB Mayes, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 235-244 (2023). (DOI: 10.1021/acs.jctc.2c00543) (abstract)
Combined experimental and molecular simulation study of arginine/PBI composite membranes for high- temperature fuel cells, DQ Zhang and XG Yu and F Zhang and WQ Liu and JY Miao and XJ Li, JOURNAL OF MATERIALS SCIENCE, 58, 1523-1537 (2023). (DOI: 10.1007/s10853-022-07807-3) (abstract)
Layer-defect toughened hierarchically structured diamond composites, XL Ma and LP Shi and L Yang and J Yi and B Wang and MW Li and B Zheng and CY Hou and L Ye and YS Zhong and XD He, ENGINEERING FRACTURE MECHANICS, 279, 109052 (2023). (DOI: 10.1016/j.engfracmech.2023.109052) (abstract)
Atomistic investigation of the impact of phosphorus impurities on the tungsten grain boundary decohesion, PAT Olsson and P Hiremath and S Melin, COMPUTATIONAL MATERIALS SCIENCE, 219, 112017 (2023). (DOI: 10.1016/j.commatsci.2023.112017) (abstract)
Multihyperuniform long-range order in medium-entropy alloys, DY Chen and XY Jiang and D Wang and JI Vidallon and HL Zhuang and Y Jiao, ACTA MATERIALIA, 246, 118678 (2023). (DOI: 10.1016/j.actamat.2023.118678) (abstract)
Stretch-activated ionic currents through Ti3C2(OH)2 MXene nanopores, S Go and ME Suk, ELECTROCHEMISTRY COMMUNICATIONS, 147, 107434 (2023). (DOI: 10.1016/j.elecom.2023.107434) (abstract)
Molecular dynamics analysis of friction damage on nano-twin 6 H-SiC surface, DL Yu and HL Zhang and B Li and Q Zheng and CF Fang and NX Wu, TRIBOLOGY INTERNATIONAL, 180, 108223 (2023). (DOI: 10.1016/j.triboint.2023.108223) (abstract)
Mechanics of the penetration and filtration of cement-based grout in porous media: New insights from CFD-DEM simulations, YZ Zhu and HL Sun and SL Xu and LK Hu and HT Cao and YQ Cai and JW Liu, TUNNELLING AND UNDERGROUND SPACE TECHNOLOGY, 133, 104928 (2023). (DOI: 10.1016/j.tust.2022.104928) (abstract)
Unveiling the compressive behavior of Fe2Ni2CrAl high entropy alloy: A combined molecular dynamics and finite element study, L Qiao and JC Zhu, MATERIALS TODAY COMMUNICATIONS, 34, 105296 (2023). (DOI: 10.1016/j.mtcomm.2022.105296) (abstract)
Water dissociation at the water-rutile TiO2(110) interface from ab initio-based deep neural network simulations, B Wen and MFC Andrade and LM Liu and A Selloni, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2212250120 (2023). (DOI: 10.1073/pnas.2212250120) (abstract)
Development and Validation of Versatile Deep Atomistic Potentials for Metal Oxides, P Wisesa and CM Andolina and WA Saidi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 468-475 (2023). (DOI: 10.1021/acs.jpclett.2c03445) (abstract)
Molecular dynamics study on thermal conductance between a nanotip and a substrate under vertical forces and horizontal sliding, QS Sun and WX Liu and DZ Huang and XA Huang and S Xu and JM Wang and ZJ Ye and XS Wang and SJ Wu and YA Yue, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 5510-5519 (2023). (DOI: 10.1039/d2cp04655e) (abstract)
Initial stage of carbonization of iron during hydrocarbons dissociation: a molecular dynamics study, YB Liu and XZ Yuan and K Lu and W Chen and YF Song and Y Yang and YW Li and XD Wen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 4313-4322 (2023). (DOI: 10.1039/d2cp01991d) (abstract)
An interplay between a hydrogen atmosphere and dislocation characteristics in BCC Fe from time-averaged molecular dynamics, C Nowak and XW Zhou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 8369-8375 (2023). (DOI: 10.1039/d2cp05024b) (abstract)
Biomimetic bone tissue structure: An ultrastrong thermal energy storage wood, XX Lin and CD Qiu and KL Wang and Y Zhang and CC Wan and MZ Fan and YQ Wu and WS Sun and X Guo, CHEMICAL ENGINEERING JOURNAL, 457, 141351 (2023). (DOI: 10.1016/j.cej.2023.141351) (abstract)
Emergent failure transition of pearlitic steel at extremely high strain rates, LW Liang and SC Dai and Y Chen and HY Wang and YJ Wang and LH Dai, COMPUTATIONAL MATERIALS SCIENCE, 219, 112005 (2023). (DOI: 10.1016/j.commatsci.2022.112005) (abstract)
Defect substructure energy landscape in polycrystalline Al under large deformation: insights from molecular dynamics, NJ Chen and SY Hu and W Setyawan and PV Sushko and SN Mathaudhu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 22, 3340-3351 (2023). (DOI: 10.1016/j.jmrt.2022.12.131) (abstract)
Microscopic observation of two-level systems in a metallic glass model, FC Mocanu and L Berthier and S Ciarella and D Khomenko and DR Reichman and C Scalliet and F Zamponi, JOURNAL OF CHEMICAL PHYSICS, 158, 014501 (2023). (DOI: 10.1063/5.0128820) (abstract)
Atomistic understanding of the influences of defects on the spall damage of aluminum under multiple shock loadings, TT Zhou and Q Zhang and JW Yin and AM He and P Wang, JOURNAL OF APPLIED PHYSICS, 133, 015901 (2023). (DOI: 10.1063/5.0130483) (abstract)
Tutorial: Systematic development of polynomial machine learning potentials for elemental and alloy systems, A Seko, JOURNAL OF APPLIED PHYSICS, 133, 011101 (2023). (DOI: 10.1063/5.0129045) (abstract)
Molecular dynamics simulations on the thermal effect of interfacial friction during the asperity shearing, ZX Yuan and JX Zhao and SP Huang, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 34 (2023). (DOI: 10.1142/S0129183123500948) (abstract)
Computational Analysis of the Mechanical Properties of Ta/Cu Nanocomposite Dental Implants: On the Role of Incoherent Interfaces, A Kardani and A Montazeri and HM Urbassek, METALS AND MATERIALS INTERNATIONAL, 29, 2385-2397 (2023). (DOI: 10.1007/s12540-022-01364-9) (abstract)
Enhancing {101 over line 2} twin boundary migration capability in Ti-Al solid solution alloys with increasing Al content, H Zhang and BQ Wei and XQ Ou and S Ni and XZ Liao and M Song, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 147, 217-223 (2023). (DOI: 10.1016/j.jmst.2022.10.080) (abstract)
Peridynamic modelling and simulation of asphalt at low and high temperature, D Sanfilippo and B Ghiassi and A Alexiadis, CONSTRUCTION AND BUILDING MATERIALS, 367, 130170 (2023). (DOI: 10.1016/j.conbuildmat.2022.130170) (abstract)
Velocity-dependent phononic friction in commensurate and incommensurate states, Y Dong and FM Lian and WB Hui and YS Ding and ZY Rui and Y Tao and R Fu, TRIBOLOGY INTERNATIONAL, 180, 108224 (2023). (DOI: 10.1016/j.triboint.2023.108224) (abstract)
3D grain growth in nanocrystalline Al via molecular dynamics: Influence of size, and mean curvature on kinetics, GB Bizana and LA Barrales- Mora, COMPUTATIONAL MATERIALS SCIENCE, 219, 112009 (2023). (DOI: 10.1016/j.commatsci.2023.112009) (abstract)
Precipitate sheared by low-angle grain boundary in Mg-Al alloys, CL Xu and MY Zhang and XB Tian and WT Jiang and QY Wang and HD Fan, SCRIPTA MATERIALIA, 227, 115283 (2023). (DOI: 10.1016/j.scriptamat.2023.115283) (abstract)
Machine learning modeling for the prediction of plastic properties in metallic glasses, N Amigo and S Palominos and FJ Valencia, SCIENTIFIC REPORTS, 13, 348 (2023). (DOI: 10.1038/s41598-023-27644-x) (abstract)
Formation of Amorphous Carbon Multi-Walled Nanotubes from Random Initial Configurations, C Ugwumadu and R Thapa and Y Al-Majali and J Trembly and DA Drabold, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 260 (2023). (DOI: 10.1002/pssb.202200527) (abstract)
A molecular dynamics study on adsorption mechanisms of polar, cationic, and anionic polymers on montmorillonite, YZ Qu and L Lin and SF Gao and YK Yang and HJ Huang and X Li and H Ren and WJ Luo, RSC ADVANCES, 13, 2010-2023 (2023). (DOI: 10.1039/d2ra07341b) (abstract)
Commensurate and incommensurate double moire interference in twisted trilayer graphene, H Meng and Z Zhan and SJ Yuan, PHYSICAL REVIEW B, 107, 035109 (2023). (DOI: 10.1103/PhysRevB.107.035109) (abstract)
Molecular dynamics simulation of solidification epitaxial growth in a nanoscale molten pool, L Zhan and NH Li and XG Qin, NANOSCALE ADVANCES, 5, 943-954 (2023). (DOI: 10.1039/d2na00419d) (abstract)
Molecular dynamics simulation of shear friction process in tectonically deformed coal, HW Liu and Y Song and ZG Du, FRONTIERS IN EARTH SCIENCE, 10, 1030501 (2023). (DOI: 10.3389/feart.2022.1030501) (abstract)
Atomistic tensile deformation mechanisms in a CrCoNi medium-entropy alloy with gradient nano-grained structure at cryogenic temperature, YH Tao and WQ Cheng and W Wang, FRONTIERS IN MATERIALS, 9, 1118952 (2023). (DOI: 10.3389/fmats.2022.1118952) (abstract)
Theoretical superlubricity and its friction stability of amorphous carbon film induced by simple surface graphitization, XW Li and NZ Du and CA Feng and K Chen and XB Wei and DK Zhang and KR Lee, APPLIED SURFACE SCIENCE, 615, 156318 (2023). (DOI: 10.1016/j.apsusc.2022.156318) (abstract)
Atomic-Scale Surface Engineering for Giant Thermal Transport Enhancement Across 2D/3D van der Waals Interfaces, QJ Wang and J Zhang and YC Xiong and SH Li and V Chernysh and XJ Liu, ACS APPLIED MATERIALS & INTERFACES, 15, 3377-3386 (2023). (DOI: 10.1021/acsami.2c20717) (abstract)
Dodecagonal Zinc Oxide (d-ZnO) Monolayer for Water Desalination and Detection of Toxic Gases, YZ Abdullahi and A Tigli and F Ersan, PHYSICAL REVIEW APPLIED, 19, 014019 (2023). (DOI: 10.1103/PhysRevApplied.19.014019) (abstract)
Critical mechanistic features of HIV-1 viral capsid assembly, M Gupta and AJ Pak and GA Voth, SCIENCE ADVANCES, 9, eadd7434 (2023). (DOI: 10.1126/sciadv.add7434) (abstract)
Molecular Insight into the Methane Occurrence inside a Shale Nanochannel with Formation Water, XS Hao and ZH Jia and LL Zhang and X Wang and J Zhang and LX Zhou and YG Yan, ENERGY & FUELS, 37, 1207-1215 (2023). (DOI: 10.1021/acs.energyfuels.2c03306) (abstract)
Molecular dynamics on the sintering mechanism and mechanical feature of the silver nanoparticles at different temperatures, YA Hu and YX Wang and Y Yao, MATERIALS TODAY COMMUNICATIONS, 34, 105292 (2023). (DOI: 10.1016/j.mtcomm.2022.105292) (abstract)
Thermal transport across the CoSb3-graphene interface, KL Yin and LP Shi and YS Zhong and XL Ma and MW Li and XD He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 2517-2522 (2023). (DOI: 10.1039/d2cp01885c) (abstract)
Observation and Isochoric Thermodynamic Analysis of Partially Water- Filled 1.32 and 1.45 nm Diameter Carbon Nanotubes, S Faucher and M Kuehne and H Oliaei and RP Misra and SX Li and NR Aluru and MS Strano, NANO LETTERS, 23, 389-397 (2023). (DOI: 10.1021/acs.nanolett.2c00911) (abstract)
Bioinspired Polyethylene Glycol Coatings for Reduced Nanoparticle- Protein Interactions, J Toro-Mendoza and L Maio and M Gallego and F Otto and F Schulz and WJ Parak and C Sanchez-Cano and I Coluzza, ACS NANO, 17, 955-965 (2023). (DOI: 10.1021/acsnano.2c05682) (abstract)
Bouncing dynamics of droplets on nanopillar-arrayed surfaces: the effect of impact position, SY Zhu and HR Ren and XH Li and Y Xiao and C Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 4969-4979 (2023). (DOI: 10.1039/d2cp04608c) (abstract)
Effects of transverse compression on the structure and axial tensile properties of polyethylene: A molecular simulation study, SC Chowdhury and T Longoria and JW Gillespie, POLYMER, 267, 125660 (2023). (DOI: 10.1016/j.polymer.2022.125660) (abstract)
Detecting Thermally-Induced Spinodal Decomposition with Picosecond Ultrasonics in Cast Austenitic Stainless Steels, SAA Al Dajani and BR Dacus and CA Denett and MG Burke and L Waldron and TS Byun and JJ Wall and KB Anglin and OAA Al Dajani and KJ Krakowiak and FJ Wiak and A Schwartzmann and CC Tasan and P Hosemann and MP Short, ACTA MATERIALIA, 246, 118552 (2023). (DOI: 10.1016/j.actamat.2022.118552) (abstract)
Taming the Pseudoelastic Response of Nitinol Using Ion Implantation, A Hinojos and DN Hong and H Sriram and LS Feng and C Yang and JP Wharry and XS Gao and K Hattar and N Li and JE Schaffer and YZ Wang and MJ Mills and PM Anderson, SCRIPTA MATERIALIA, 226, 115261 (2023). (DOI: 10.1016/j.scriptamat.2022.115261) (abstract)
A few-layer covalent network of fullerenes, E Meirzadeh and AM Evans and M Rezaee and M Milich and CJ Dionne and TP Darlington and ST Bao and AK Bartholomew and T Handa and DJ Rizzo and RA Wiscons and M Reza and A Zangiabadi and N Fardian-Melamed and AC Crowther and PJ Schuck and DN Basov and XY Zhu and A Giri and PE Hopkins and P Kim and ML Steigerwald and JJ Yang and C Nuckolls and X Roy, NATURE, 613, 71-+ (2023). (DOI: 10.1038/s41586-022-05401-w) (abstract)
Thermal conduction mechanism of graphene-like carbon nitride structure (C3N) br, R Guo-Liang and S Kai-Bo and L Yong-Jia and L Ying-Guang, ACTA PHYSICA SINICA, 72, 013102 (2023). (DOI: 10.7498/aps.72.20221441) (abstract)
Simulation of Coulomb crystal structure and motion trajectory of calcium ions in linear ion trap, HS Zhang and YZ Zhou and Y Shen and HX Zou, ACTA PHYSICA SINICA, 72, 013701 (2023). (DOI: 10.7498/aps.72.20221674) (abstract)
Revealing the governing factors for long-term radiation damage evolution in multi-principal elemental alloys through atomistically- informed cluster dynamics, YX Xiong and J Zhang and SH Ma and B Xu and SJ Zhao, MATERIALS & DESIGN, 225, 111573 (2023). (DOI: 10.1016/j.matdes.2022.111573) (abstract)
Experimental and ReaxFF molecular dynamic study of NO emission during municipal sludge/coal co-combustion, T Xu and CB Wang and DK Hong and S Li, FUEL, 338, 127342 (2023). (DOI: 10.1016/j.fuel.2022.127342) (abstract)
Adjustable high-speed and directional diffusion of water nanodroplets confined by graphene sheets, LJ Deng and H Qiu and B Wang and ZY Guo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 4266-4275 (2023). (DOI: 10.1039/d2cp03421b) (abstract)
Assessment of the impact of reactor residence time distribution on non- equilibrium product selectivity of polypropylene pyrolysis using reactive molecular dynamics simulations, AD Lele and YG Ju, FUEL, 338, 127328 (2023). (DOI: 10.1016/j.fuel.2022.127328) (abstract)
Giant Electrostriction Enabled by Defect-Induced Critical Phenomena in Relaxor Ferroelectric Polymers, X Chen and HC Qin and WY Zhu and B Zhang and WC Lu and J Bernholc and QM Zhang, MACROMOLECULES, 56, 690-696 (2023). (DOI: 10.1021/acs.macromol.2c01952) (abstract)
Addressing diffusion behavior and impact in an epoxy-amine cure system using molecular dynamics simulations, SH Kwon and HS Kang and BJ Kim and HI Lee and JM Lee and J Kim and SG Lee, SCIENTIFIC REPORTS, 13, 138 (2023). (DOI: 10.1038/s41598-022-26835-2) (abstract)
Nonlinear elastic behavior of 2D materials using molecular statics and comparisons with first principles calculations, SR Maalouf and SS Vel, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 148, 115633 (2023). (DOI: 10.1016/j.physe.2022.115633) (abstract)
Reticular chemistry for the rational design of mechanically robust mesoporous merged-net metal-organic frameworks, H Jiang and SM Moosavi and J Czaban-Józwiak and B Torre and A Shkurenko and ZO Ameur and JT Jia and N Alsadun and O Shekhah and E Di Fabrizio and B Smit and M Eddaoudi, MATTER, 6, 285-295 (2023). (DOI: 10.1016/j.matt.2022.10.004) (abstract)
Electrically Manipulated Vapor Condensation on the Dimpled Surface: Insights from Molecular Dynamics Simulations, SY Wang and ZJ Wang and DQ Wang and YR Yang and XD Wang and DJ Lee, LANGMUIR, 39, 829-840 (2023). (DOI: 10.1021/acs.langmuir.2c02897) (abstract)
Crack Propagation during the Process of Carbon Dioxide Fracturing Based on Molecular Dynamics Simulations, YL Luan and P Hao and GQ Cao and JL Liu, ENERGY & FUELS, 37, 1022-1032 (2023). (DOI: 10.1021/acs.energyfuels.2c03552) (abstract)
Building blocks of non-Euclidean ribbons: size-controlled self-assembly via discrete frustrated particles, DM Hall and MJ Stevens and GM Grason, SOFT MATTER, 19, 858-881 (2023). (DOI: 10.1039/d2sm01371a) (abstract)
Molecular dynamics simulation of thermal transport across a solid/liquid interface created by a meniscus, L Klochko and V Mandrolko and G Castanet and G Pernot and F Lemoine and K Termentzidis and D Lacroix and M Isaiev, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 3298-3308 (2023). (DOI: 10.1039/d2cp04601f) (abstract)
A fractal structural feature related to dynamic crossover in metallic glass-forming liquids, W Chu and JH Yu and NN Ren and Z Wang and LN Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 4151-4160 (2023). (DOI: 10.1039/d2cp04840j) (abstract)
Investigation on reaction mechanism for CO2 gasification of softwood lignin by ReaxFF MD method, YH Pang and XL Zhu and N Li and ZB Wang, ENERGY, 267, 126533 (2023). (DOI: 10.1016/j.energy.2022.126533) (abstract)
Influence of oscillatory shear on nucleation in metallic glasses: A molecular, BS Shang and N Jakse and PF Guan and WH Wang and JL Barrat, ACTA MATERIALIA, 246, 118668 (2023). (DOI: 10.1016/j.actamat.2022.118668) (abstract)
Auxeticity of monolayer, few-layer, vdW heterostructure and ribbon penta-graphene, VH Ho and DT Ho and WH Shin and SY Kim, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 4528-4541 (2023). (DOI: 10.1039/d2cp03275a) (abstract)
A novel ReaxFF multi-scale method for analyzing the fracture behavior of the CeO2, RZ Huang and Y Sun and ZQ Yang and YZ Liu and SF Yue, COMPUTATIONAL MATERIALS SCIENCE, 219, 112002 (2023). (DOI: 10.1016/j.commatsci.2022.112002) (abstract)
Geometric differences in the ribosome exit tunnel impact the escape of small nascent proteins, SQ Yu and S Srebnik and KD Duc, BIOPHYSICAL JOURNAL, 122, 20-29 (2023). (DOI: 10.1016/j.bpj.2022.11.2945) (abstract)
Conformations of polyolefins on platinum catalysts control product distribution in plastics recycling, M Zare and PA Kots and S Caratzoulas and DG Vlachos, CHEMICAL SCIENCE, 14, 1966-1977 (2023). (DOI: 10.1039/d2sc04772a) (abstract)
Friction hysteretic behavior of supported atomically thin nanofilms, CC Xu and ZJ Ye and P Egberts, NPJ 2D MATERIALS AND APPLICATIONS, 7, 1 (2023). (DOI: 10.1038/s41699-022-00363-z) (abstract)
Atmospheric water harvesting using functionalized carbon nanocones, FR Leivas and MC Barbosa, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 14, 1-10 (2023). (DOI: 10.3762/bjnano.14.1) (abstract)
Effects of MOF linker rotation and functionalization on methane uptake and diffusion, SW Yue and C Oh and A Nandy and GG Terrones and HJ Kulik, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 527-537 (2023). (DOI: 10.1039/d2me00237j) (abstract)
Deuterium retention in CVD diamond: Combined experimental and computational study, JA Pittard and NA Fox and A Hollingsworth and MY Lavrentiev and A Wohlers and Y Zayachuk, FUSION ENGINEERING AND DESIGN, 188, 113403 (2023). (DOI: 10.1016/j.fusengdes.2022.113403) (abstract)
The change of glass transition temperature under general stress state in amorphous materials, HM Lu and Y Tang and XN Cao and PP Zhu and WF Zou and TF Li and R Xiao and HF Zhou, EXTREME MECHANICS LETTERS, 58, 101951 (2023). (DOI: 10.1016/j.eml.2022.101951) (abstract)
Intelligent dissipative particle dynamics: Bridging mesoscopic models from microscopic simulations via deep neural networks, T Ye and BC Jing and DY Pan, JOURNAL OF COMPUTATIONAL PHYSICS, 475, 111857 (2023). (DOI: 10.1016/j.jcp.2022.111857) (abstract)
Snap-through of graphene nanowrinkles under out-of-plane compression, CP Ma and YC Zhang and SP Jiao and MC Liu, NANOTECHNOLOGY, 34, 015705 (2023). (DOI: 10.1088/1361-6528/ac9418) (abstract)
Buckling behavior of ternary one-dimensional van der Waals heterostructures, BJ Gao and S Lin and J Wan and HF Cai and ZQ Zhu, NANOTECHNOLOGY, 34, 015701 (2023). (DOI: 10.1088/1361-6528/ac9531) (abstract)
Interfacial friction of vdW heterostructures affected by in-plane strain, XL Zhou and PJ Chen and RG Xu and C Zhang and JZ Zhang, NANOTECHNOLOGY, 34, 015708 (2023). (DOI: 10.1088/1361-6528/ac962a) (abstract)
Temperature-dependent mechanical properties and the microscopic deformation mechanism of bilayer γ-graphdiyne under tension, B Song and BL Yang and C Zhang and C Wang and SH Chen, NANOTECHNOLOGY, 34, 015712 (2023). (DOI: 10.1088/1361-6528/ac952e) (abstract)
MOLECULAR DYNAMICS STUDY ON THE RELATIONSHIP BETWEEN DENSITY DEPLETION LENGTH AND INTERFACIAL THERMAL RESISTANCE AT NANOSTRUCTURED SURFACES, ZW Jiang and M Shibahara, HEAT TRANSFER RESEARCH, 54, 77-92 (2023). (abstract)
Linear response theory-based theoretical approach to structural changes in a polymer induced by β-decay of substituted tritium, R Kawanami and S Fujiwara and H Nakamura and K Omata, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, SA1001 (2023). (DOI: 10.35848/1347-4065/ac7379) (abstract)
Molecular dynamics simulation on fabrication of chiral nanoneedle by optical vortex, H Nakamura and S Habu, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, SA1013 (2023). (DOI: 10.35848/1347-4065/ac91d9) (abstract)
Effect of loading orientation on plasticity in nano-laminated CoNiCrFeMn dual-phase high-entropy alloy: a molecular dynamics study, SY Shuang and YX Liang and C Yu and QH Kan and GZ Kang and X Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 015005 (2023). (DOI: 10.1088/1361-651X/aca4ed) (abstract)
Buckling instability and compressive deformation of Ni-Co-Cr medium- entropy alloy nanotubes, YS Lu and TH Fang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 015007 (2023). (DOI: 10.1088/1361-651X/aca7d7) (abstract)
Impact of supercooled liquid structures on the crystallization processes of amorphous Ge, S Nagaoka and C Tahara and M Ishimaru, APPLIED PHYSICS EXPRESS, 16, 015501 (2023). (DOI: 10.35848/1882-0786/aca87a) (abstract)
Study of the pressure effect on the thermodiffusion behavior in multicomponent n-alkane mixtures by using non-equilibrium molecular dynamics, XY Chen and B Liu and RQ Liang and S Xiao, PHYSICA SCRIPTA, 98, 015411 (2023). (DOI: 10.1088/1402-4896/acab90) (abstract)
Atomistic simulations of mechanical characteristics dependency on relative density, grain size, and temperature of nanoporous tungsten, YQ Hu and JF Xu and L Su and YH Zhang and SH Ding and R Xia, PHYSICA SCRIPTA, 98, 015715 (2023). (DOI: 10.1088/1402-4896/acadb7) (abstract)
Molecular Dynamics Simulation of NiTi Shape Memory Alloys Produced by Laser Powder Bed Fusion: Laser Parameters on Phase Transformation Behavior, GT Li and TY Yu and P Wu and MJ Chen, MATERIALS, 16, 409 (2023). (DOI: 10.3390/ma16010409) (abstract)
Atomistic study on the nano-scratch mechanism of CoCrFeMnNi high- entropy alloy at different morphology densities, B Wang and R Luo and Q Wang and HD Liu, MATERIALS RESEARCH EXPRESS, 10, 016503 (2023). (DOI: 10.1088/2053-1591/acac62) (abstract)
Expansion of Single Chains Released from a Spherical Cavity, CC Chu and PY Hsiao, POLYMERS, 15, 198 (2023). (DOI: 10.3390/polym15010198) (abstract)
Molecular Dynamics Insight into the CO2 Flooding Mechanism in Wedge-Shaped Pores, L Wang and W Lyu and ZM Ji and S Liu and HX Fang and XK Yue and SX Wei and SY Liu and ZJ Wang and XQ Lu, MOLECULES, 28, 188 (2023). (DOI: 10.3390/molecules28010188) (abstract)
Morphology of Polymer Brushes in the Presence of Attractive Nanoparticles: Effects of Temperature, AE Nasrabad and R Laghaei and RD Coalson, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 832 (2023). (DOI: 10.3390/ijms24010832) (abstract)
The Impact of the Temperature Control Strategy in Steady-State Virtual Vacuum Simulation on the Spontaneous Evaporation Rate and Corresponding Evaporation Coefficient, G Skarbalius and A Dziugys and E Misiulis and R Navakas, APPLIED SCIENCES-BASEL, 13, 256 (2023). (DOI: 10.3390/app13010256) (abstract)
Prediction of flexoelectricity in BaTiO3 using molecular dynamics simulations, L Zhou and XL Zhang and YY Cao and F Zheng and H Gao and HF Liu and Z Ma, CHINESE PHYSICS B, 32, 017701 (2023). (DOI: 10.1088/1674-1056/ac70be) (abstract)
Coarse-Grained Molecular Dynamics Simulation of Polycarbonate Deformation: Dependence of Mechanical Performance by the Effect of Spatial Distribution and Topological Constraints, T Leelaprachakul and A Kubo and Y Umeno, POLYMERS, 15, 43 (2023). (DOI: 10.3390/polym15010043) (abstract)
Characterization of porosity in lack of fusion pores in selective laser melting using the wavefunction, C Zhang and QH Liao and XX Zhang and F Ma and MH Wu and Q Xu, MATERIALS RESEARCH EXPRESS, 10, 016501 (2023). (DOI: 10.1088/2053-1591/acaf24) (abstract)
An EAM potential for α-brass copper-zinc alloys: application to plasticity and fracture, A Clement and T Auger, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 015004 (2023). (DOI: 10.1088/1361-651X/aca4ec) (abstract)
A texture connection model of as-extruded magnesium alloy in semi-solid partial remelting process, XH Zhang and JQ Li and XD Ran and Q Chen, JOURNAL OF MATERIALS SCIENCE, 58, 1330-1344 (2023). (DOI: 10.1007/s10853-022-08065-z) (abstract)
Theoretical and experimental studies of nucleation and interface structure between carbon nanotubes and metals, GJ Wang and YY Zhang and L Zhu and YJ Ma and SM Zhang and ZF Huang and ZH Cao and XK Meng, JOURNAL OF MATERIALS SCIENCE, 58, 1086-1098 (2023). (DOI: 10.1007/s10853-022-08080-0) (abstract)
Effect of Pore Defects on Uniaxial Mechanical Properties of Bulk Hexagonal Hydroxyapatite: A Molecular Dynamics Study, AD Snyder and I Salehinia, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 1535 (2023). (DOI: 10.3390/ijms24021535) (abstract)
Structure and Mechanical Properties of a Porous Polymer Material via Molecular Dynamics Simulations, SC Volpe and D Leporini and F Puosi, POLYMERS, 15, 358 (2023). (DOI: 10.3390/polym15020358) (abstract)
Atomic Mechanisms of Crystallization in Nano-Sized Metallic Glasses, DH Xu and ZM Wang and L Chen and T Thaiyanurak, CRYSTALS, 13, 32 (2023). (DOI: 10.3390/cryst13010032) (abstract)
Molecular Dynamics Study of Interdiffusion for Cubic and Hexagonal SiC/Al Interfaces, M Tahani and E Postek and T Sadowski, CRYSTALS, 13, 46 (2023). (DOI: 10.3390/cryst13010046) (abstract)
Computational Study of the Physical Properties of a High Temperature Molten Salt Mixture of FLiNaK and CeF3, A Galashev, APPLIED SCIENCES-BASEL, 13, 1085 (2023). (DOI: 10.3390/app13021085) (abstract)
Design of Nanostructured Surfaces for Efficient Condensation by Controlling Condensation Modes, Q Che and FH Wang and X Zhao, MICROMACHINES, 14, 50 (2023). (DOI: 10.3390/mi14010050) (abstract)
Initiation and Mechanisms of Plasticity in Bimetallic Al-Cu Composite, VS Krasnikov and AE Mayer, METALS, 13, 102 (2023). (DOI: 10.3390/met13010102) (abstract)
Molecular Dynamics Study on Hugoniot State and Mie-Gruneisen Equation of State of 316 Stainless Steel for Hydrogen Storage Tank, L Yang and HZ Wang and MH Chi and XG Zeng and YT Wang and P Zhao, MATERIALS, 16, 628 (2023). (DOI: 10.3390/ma16020628) (abstract)
Molecular Dynamics Study on Crack Propagation in Al Containing Mg-Si Clusters Formed during Natural Aging, S Lee and H Kang and D Bae, MATERIALS, 16, 883 (2023). (DOI: 10.3390/ma16020883) (abstract)
Different roles of surfaces' interaction on lattice mismatched/matched surfaces in facilitating ice nucleation, XH Fu and X Zhou, CHINESE PHYSICS B, 32, 028202 (2023). (DOI: 10.1088/1674-1056/aca202) (abstract)
A Guide to In Silico Drug Design, YQ Chang and BA Hawkins and JJ Du and PW Groundwater and DE Hibbs and FL Lai, PHARMACEUTICS, 15, 49 (2023). (DOI: 10.3390/pharmaceutics15010049) (abstract)
Transition of catalytic recombination pathways on silica-based thermal protection materials at different temperatures using reactive molecular dynamics method, Q Li and XF Yang and W Dong and ZY Wang and YX Du and YW Gui, PHYSICS OF FLUIDS, 35, 012105 (2023). (DOI: 10.1063/5.0123715) (abstract)
Interfacial Characteristics of Graphene-Reinforced Iron Composites: A Molecular Dynamics Study, MM Song and JF Jin and L Wang and SJ Li and HM Wang and S Tang and Q Peng, CRYSTALS, 13, 27 (2023). (DOI: 10.3390/cryst13010027) (abstract)
Simulation of powder spreading of functionally graded materials in powder bed fusion additive manufacturing, L Wang and ER Li and ZY Zhou and BC Zhang and AB Yu, ACTA MECHANICA SINICA, 39, 722255 (2023). (DOI: 10.1007/s10409-022-22255-x) (abstract)
Realistic simulation of thermoelectric characteristics of organic semiconductors based on electronic structure calculations, M Ohno and K Shimizu and S Watanabe, APPLIED PHYSICS EXPRESS, 16, 011005 (2023). (DOI: 10.35848/1882-0786/acaaee) (abstract)
Simulation of a strong steady-state plasma shock in a warm dense matter regime, BD Keenan and CD Smith and D Livescu and J Haack and RS Pavel, PHYSICS OF PLASMAS, 30, 012706 (2023). (DOI: 10.1063/5.0129941) (abstract)
Model studies on motion of respiratory droplets driven through a face mask, R Karmakar and A Ghosal and J Chakrabarti, EPL, 141 (2023). (DOI: 10.1209/0295-5075/acaf9f) (abstract)
Analysis of the Structure and the Thermal Conductivity of Semi- Crystalline Polyetheretherketone/Boron Nitride Sheet Composites Using All-Atom Molecular Dynamics Simulation, Y Oh and KJ Bae and Y Kim and JS Yu, POLYMERS, 15, 450 (2023). (DOI: 10.3390/polym15020450) (abstract)
Classical nucleation theory and molecular dynamics simulation: Cavitation, KR Protsenko and VG Baidakov, PHYSICS OF FLUIDS, 35, 014111 (2023). (DOI: 10.1063/5.0134778) (abstract)
Probing the Influence of Surface Chemical Functionalization on Graphene Nanoplatelets-Epoxy Interfacial Shear Strength Using Molecular Dynamics, H Al Mahmud and SU Patil and MS Radue and GM Odegard, NANOMATERIALS, 13, 287 (2023). (DOI: 10.3390/nano13020287) (abstract)
Effect of Vacancy Defect Content on the Interdiffusion of Cubic and Hexagonal SiC/Al Interfaces: A Molecular Dynamics Study, M Tahani and E Postek and L Motevalizadeh and T Sadowski, MOLECULES, 28, 744 (2023). (DOI: 10.3390/molecules28020744) (abstract)
Comparative studies of interatomic potentials for modeling point defects in wurtzite GaN, HP Lei and J Chen and P Ruterana, AIP ADVANCES, 13, 015015 (2023). (DOI: 10.1063/5.0127110) (abstract)
How to accurately predict nanoscale flow: Theory of single-phase or two-phase?, CZ Sun and RF Zhou and BF Bai, PHYSICS OF FLUIDS, 35, 012013 (2023). (DOI: 10.1063/5.0134510) (abstract)
The Effect of Glass Structure on the Luminescence Spectra of Sm3+-Doped Aluminosilicate Glasses, A Herrmann and M Zekri and R Maalej and C Rüssel, MATERIALS, 16, 564 (2023). (DOI: 10.3390/ma16020564) (abstract)
Molecular dynamics simulation of Wenzel-state nanodroplets: Evaporation on heated substrates with different rough structures, LS Bi and B Liu and ZS Zhu and PE Theodorakis and HX Hu and ZR Li, PHYSICS OF FLUIDS, 35, 012015 (2023). (DOI: 10.1063/5.0135583) (abstract)
Atomistic simulations for investigation of substrate effects on lipid in-source fragmentation in secondary ion mass spectrometry, MJ Taylor and H Kim and W Kew and A Andersen and A Bhattacharjee and MH Engelhard and CR Anderton, BIOINTERPHASES, 18, 011003 (2023). (DOI: 10.1116/6.0002298) (abstract)
Inverse Hall-Petch Behavior in Nanocrystalline Aluminum Using Molecular Dynamics, AM Barboza and LCR Aliaga and IN Bastos, INGENIERIA E INVESTIGACION, 43, e93635 (2023). (DOI: 10.15446/ing.investig.93635) (abstract)
Molecular dynamics simulation of energy transfer in reaction process near supported nanoparticle catalyst, Y Fujii and K Fujiwara and S Tsushima and M Shibahara, JOURNAL OF THERMAL SCIENCE AND TECHNOLOGY, 18, 22-00384 (2023). (DOI: 10.1299/jtst.22-00384) (abstract)
Interatomic potentials: achievements and challenges, MH Müser and SV Sukhomlinov and L Pastewka, ADVANCES IN PHYSICS-X, 8, 2093129 (2023). (DOI: 10.1080/23746149.2022.2093129) (abstract)
PREDICTIVE MODELING OF INORGANIC 3C-SiC FRICTION MATERIALS USING MOLECULAR DYNAMICS SIMULATION, YZ Zhang and C LeNeave and YB Yi, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 21, 35-55 (2023). (abstract)
Formation of carbon and oxygen rich surface layer on high purity magnesium by atmospheric carbon dioxide plasma, GG Jang and S Yeom and JK Keum and M Yoon and H Meyer and YF Su and JH Jun, JOURNAL OF MAGNESIUM AND ALLOYS, 11, 88-99 (2023). (DOI: 10.1016/j.jma.2022.10.008) (abstract)
Molecular Dynamics Simulation on Effect of Nano-Twin and Fe Doping on Mechanical Properties of SLM-Al, QA Zeng and LJ Wang and T Chen and WU Jiang, RARE METAL MATERIALS AND ENGINEERING, 52, 145-152 (2023). (abstract)
Influence of Particle Size and Interface Atom Adjustment on the Strength of SiC/Al Composite, W He and H Wu and DG Li and LM Wang and SN Chen and JS Yan and W Xiao and H Yang, RARE METAL MATERIALS AND ENGINEERING, 52, 139-144 (2023). (abstract)
Free Energy Methods for the Description of Molecular Processes, C Chipot, ANNUAL REVIEW OF BIOPHYSICS, 52, 113-138 (2023). (DOI: 10.1146/annurev- biophys-062722-093258 biophys-062722-093258) (abstract)
DEVELOPMENT OF COARSE-GRAINED MODELS OF LIQUID WATER BY DEEP NEURAL NETWORKS FOR SIMULATING ACOUSTIC VIBRATIONS OF NANOSTRUCTURES IN AQUEOUS ENVIRONMENT, ZW Yu and Y Gan and YG Shen, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 21, 37-49 (2023). (abstract)
Multiscale Hybrid Modeling of Proteins in Solvent: SARS-CoV2 Spike Protein as Test Case for Lattice Boltzmann-All Atom Molecular Dynamics Coupling, M Lauricella and L Chiodo and F Bonaccorso and M Durve and A Montessori and A Tiribocchi and A Loppini and S Filippi and S Succi, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 33, 57-76 (2023). (DOI: 10.4208/cicp.OA-2022-0046) (abstract)
MOLECULAR STUDY OF CORE-SHELL RATIO EFFECT ON THERMOPHYSICAL PROPERTIES OF SIO2@AU-WATER NANOFLUID, SFM Noraldeen and J Lu and LP Zhou, JOURNAL OF ENHANCED HEAT TRANSFER, 30, 19-38 (2023). (abstract)
LONGITUDINAL THERMAL CONDUCTIVITY OF Cu-SWCNT CORE-SHELL NANOWIRE: MOLECULAR DYNAMICS SIMULATIONS, K Toprak and Y Bayazitoglu, HEAT TRANSFER RESEARCH, 54, 77-89 (2023). (DOI: 10.1615/HeatTransRes.2022044425) (abstract)
Scalable Empirical Dynamic Modeling With Parallel Computing and Approximate k-NN Search, K Takahashi and K Ichikawa and J Park and GM Pao, IEEE ACCESS, 11, 68171-68183 (2023). (DOI: 10.1109/ACCESS.2023.3289836) (abstract)
Suntulip: New Tool to Simulate Solar Cells, J Gulomov and O Accouche and B Neji and J Ziyoitdinov, IEEE ACCESS, 11, 102140-102148 (2023). (DOI: 10.1109/ACCESS.2023.3315593) (abstract)
Implementation of Atomic Stress Calculations with Artificial Neural Network Potentials, I Lobzenko and T Tsuru and H Mori and D Matsunaka and Y Shiihara, MATERIALS TRANSACTIONS, 64, 2481-2488 (2023). (DOI: 10.2320/matertrans.MT-M2023093) (abstract)
RANDOM BATCH SUM-OF-GAUSSIANS METHOD FOR MOLECULAR DYNAMICS SIMULATIONS OF PARTICLE SYSTEMS, JY Liang and ZL Xu and Q Zhou, SIAM JOURNAL ON SCIENTIFIC COMPUTING, 45, B591-B617 (2023). (DOI: 10.1137/22M1497201) (abstract)
Corrosive Influence of Carbon Dioxide on Crack Initiation in Quartz: Comparison With Liquid Water and Vacuum Environments, F Simeski and M Ihme, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 128 (2023). (DOI: 10.1029/2022JB025624) (abstract)
BOTTOM-UP TRANSIENT TIME MODELS IN COARSE-GRAINING MOLECULAR SYSTEMS, G Baxevani and V Harmandaris and E Kalligiannaki and I Tsantili, MULTISCALE MODELING & SIMULATION, 21, 1746-1774 (2023). (DOI: 10.1137/23M1548451) (abstract)
Inhibition of Heterogeneous Nucleation in Water by Hydrogel Coating, SY Li and PP Zhu and YT Xue and L Wang and TW Wong and XX Yang and HF Zhou and TF Li and W Yang, RESEARCH, 6, 0190 (2023). (DOI: 10.34133/research.0190) (abstract)
Machine-Learning Based Multi-Scale Simulation for Polymer Melt Spinning Process, Y Xu and S Miyamoto and T Taniguchi, NIHON REOROJI GAKKAISHI, 51, 281-294 (2023). (DOI: 10.1678/rheology.51.281) (abstract)
Interfacial role of Ionic liquids in CO2 electrocatalytic Reduction: A mechanistic investigation, S Guo and YW Liu and YL Wang and K Dong and XP Zhang and SJ Zhang, CHEMICAL ENGINEERING JOURNAL, 457, 141076 (2023). (DOI: 10.1016/j.cej.2022.141076) (abstract)
Surface and size effects on the mechanical response of plates with a view to porous materials, G Pijaudier-Cabot and D Toussaint and G Hantal and R Vermorel, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 98, 104903 (2023). (DOI: 10.1016/j.euromechsol.2022.104903) (abstract)
Combined Mixing and Dynamical Origins of Tg Alterations Near Polymer- Polymer Interfaces, A Ghanekarade and DS Simmons, MACROMOLECULES, 56, 379-392 (2023). (DOI: 10.1021/acs.macromol.2c01621) (abstract)
Development of Highly Efficient Dual-Purpose Gas Hydrate and Corrosion Inhibitors for Flow Assurance Application: An Experimental and Computational Study, M Omidvar and LW Cheng and A Farhadian and A Berisha and A Rahimi and FL Ning and H Kumar and K Peyvandi and MR Nabid, ENERGY & FUELS, 37, 1006-1021 (2023). (DOI: 10.1021/acs.energyfuels.2c03454) (abstract)
Breakdown of the Nernst-Einstein relation in carbon nanotube porins, ZW Li and RP Misra and YH Li and YC Yao and SD Zhao and YL Zhang and YF Chen and D Blankschtein and A Noy, NATURE NANOTECHNOLOGY, 18, 177-+ (2023). (DOI: 10.1038/s41565-022-01276-0) (abstract)
Single core and multicore aggregates from a polymer mixture: A dissipative particle dynamics study, SJ Nikkhah and M Sammalkorpi, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 635, 231-241 (2023). (DOI: 10.1016/j.jcis.2022.12.119) (abstract)
Computational Biomaterials: Computational Simulations for Biomedicine, XY Dai and Y Chen, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202204798) (abstract)
Controllable Transition Metal-Directed Assembly of Mo2O2S22+Building Blocks into Smart Molecular Humidity-Responsive Actuators, B Li and XZ Duan and DM Cheng and XY Chen and ZX Gao and WB Ren and KZ Shao and HY Zang, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 2243-2251 (2023). (DOI: 10.1021/jacs.2c10225) (abstract)
Charge Transport Measured Using the EGaIn Junction through Self- Assembled Monolayers Immersed in Organic Liquids, Y Li and SE Root and L Belding and J Park and HJ Yoon and C Huang and M Baghbanzadeh and GM Whitesides, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 407-424 (2023). (DOI: 10.1021/acs.jpcb.2c07901) (abstract)
Precipitation behavior and microstructural evolution during thermo- mechanical processing of precipitation hardened Cu-Hf based alloys, YH Jiang and XD Zhang and PT Cai and PT Li and F Cao and F Gao and SH Liang, ACTA MATERIALIA, 245, 118659 (2023). (DOI: 10.1016/j.actamat.2022.118659) (abstract)
Membrane formation by thermally induced phase separation: Materials, involved parameters, modeling, current efforts and future directions, WZ Ma and Z Zhou and N Ismail and E Tocci and A Figoli and M Khayet and T Matsuura and ZL Cui and N Tavajohi, JOURNAL OF MEMBRANE SCIENCE, 669, 121303 (2023). (DOI: 10.1016/j.memsci.2022.121303) (abstract)
Wetting characteristics of ethane droplet-A molecular dynamics study, WH Cai and ZY He and JX Wang and ZX Wang and Q Li and Y Wang, JOURNAL OF MOLECULAR LIQUIDS, 371, 121115 (2023). (DOI: 10.1016/j.molliq.2022.121115) (abstract)
Study on mechanisms of methane/hydrogen blended combustion using reactive molecular dynamics simulation, XT Liu and M Zhao and MY Feng and YJ Zhu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 1625-1635 (2023). (DOI: 10.1016/j.ijhydene.2022.10.050) (abstract)
Nanoscale deformation of crystalline metals: Experiments and simulations, BZ Wu and YP Wu and YY Pan and Z Liu, INTERNATIONAL JOURNAL OF PLASTICITY, 161, 103501 (2023). (DOI: 10.1016/j.ijplas.2022.103501) (abstract)
Effects of cracking on the deformation anisotropy of GaAs with different crystal orientations during scratching using molecular dynamics simulations, BZ Li and JY Li and JH Xu and T Xuan and WA Fan, TRIBOLOGY INTERNATIONAL, 179, 108200 (2023). (DOI: 10.1016/j.triboint.2022.108200) (abstract)
On the configuration of the graphene/carbon nanotube/graphene van der Waals heterostructure, TY Xu and JW Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 5066-5072 (2023). (DOI: 10.1039/d2cp04797g) (abstract)
Mechanism for the adsorption of Per- and polyfluoroalkyl substances on kaolinite: Molecular dynamics modeling, ZW Ke and SJ Wei and P Shen and YM Chen and YC Li, APPLIED CLAY SCIENCE, 232, 106804 (2023). (DOI: 10.1016/j.clay.2022.106804) (abstract)
Investigation on gas/water two-phase flow in quartz nanopores from molecular perspectives, FT Lyu and ZF Ning and ZJ Jia and ZQ Mu and WT Zhang and B Liu, JOURNAL OF MOLECULAR LIQUIDS, 371, 121145 (2023). (DOI: 10.1016/j.molliq.2022.121145) (abstract)
Phonon transport in two-dimensional carbon-boron material and heterointerfaces, ZQ Wang and M An and KL Zhang and DS Chen and XH Sun and X Wang and YJ Yuan and JW Shi and JC Wu, SURFACES AND INTERFACES, 36, 102603 (2023). (DOI: 10.1016/j.surfin.2022.102603) (abstract)
Thermophysical properties of n-dodecane over a wide temperature and pressure range via molecular dynamics simulations with modification methods, ZX He and YY Shen and CQ Wang and YZ Zhang and Q Wang and M Gavaises, JOURNAL OF MOLECULAR LIQUIDS, 371, 121102 (2023). (DOI: 10.1016/j.molliq.2022.121102) (abstract)
Nanodroplet wetting and electrowetting behavior on liquid-infused surfaces: A molecular simulation study, XD He and J Li and YX Guan and ZY Wang, JOURNAL OF MOLECULAR LIQUIDS, 371, 121157 (2023). (DOI: 10.1016/j.molliq.2022.121157) (abstract)
Lactate-based ionic liquids as chiral solvents for cellulose, J Radicke and E Roos and D Sebastiani and M Brehm and J Kressler, JOURNAL OF POLYMER SCIENCE, 61, 372-384 (2023). (DOI: 10.1002/pol.20220687) (abstract)
Molecular dynamics simulations of reactive neutral chemistry in an argon-methane plasma, GO Kandjani and P Brault and M Mikikian and G Tetard and A Michau and K Hassouni, PLASMA PROCESSES AND POLYMERS, 20 (2023). (DOI: 10.1002/ppap.202200192) (abstract)
Probing the Na+/Li+-ions Insertion Mechanism in an Aqueous Mixed-Ion Rechargeable Batteries with NASICON- NaTi2(PO4)3 Anode and Olivine- LiFePO4 Cathode, A Venkatesha and D Seth and RM Varma and S Das and M Agarwal and MA Haider and AJ Bhattacharyya, CHEMELECTROCHEM, 10 (2023). (DOI: 10.1002/celc.202201013) (abstract)
Molecular dynamics simulation studies on tensile mechanical properties of zirconium nanowire: effect of temperature, diameter, and strain rate, S Barik and SS Sarangi, MOLECULAR SIMULATION, 49, 377-385 (2023). (DOI: 10.1080/08927022.2022.2159997) (abstract)
A molecular dynamics simulation-based laser melting behavior analysis for Ti-Al binary alloy, L Wang and YR Chen and XH Xia and ZL Zhang and T Wang and H Zhang, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 37, 2350196 (2023). (DOI: 10.1142/S0217979223501965) (abstract)
Atomistic insights into migration mechanism of graphene-based membranes on soil mineral phases, J Cao and Y Yang and JR Chai and PW Wu and T Liang and ZG Xu and Y Qin, CHEMOSPHERE, 313, 137617 (2023). (DOI: 10.1016/j.chemosphere.2022.137617) (abstract)
Molecular dynamics simulation on crystal defects of single-crystal silicon during elliptical vibration cutting, CL Liu and S To and XX Sheng and JF Xu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 244, 108072 (2023). (DOI: 10.1016/j.ijmecsci.2022.108072) (abstract)
Redispersion mechanisms of 2D nanosheets: combined role of intersheet contact and surface chemistry, B Liu and JY Zhang and Q Han and YF Shu and L Wang and H Li and L Li and ZY Wang, NANOSCALE, 15, 3159-3168 (2023). (DOI: 10.1039/d2nr05471j) (abstract)
Origin of the nucleation preference of coherent and semicoherent nanoprecipitates in Al-Cu alloys based on atomistically informed classical nucleation theory, HT Liao and H Kimizuka and H Miyoshi and S Ogata, JOURNAL OF ALLOYS AND COMPOUNDS, 938, 168559 (2023). (DOI: 10.1016/j.jallcom.2022.168559) (abstract)
Molecular dynamics study of corrosion behavior of iron with vacancies exposed to lead-bismuth eutectic, LM Chen and S Xu and XX He and QL Cao and BS Li, MATERIALS AND CORROSION-WERKSTOFFE UND KORROSION, 74, 793-802 (2023). (DOI: 10.1002/maco.202213375) (abstract)
Using molecular dynamics to simulate realistic structures of nitrocellulose of different nitration levels, C Gibbon and P Di Pietro and M Storr and D Broughton and CK Skylaris, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 3190-3198 (2023). (DOI: 10.1039/d2cp05550c) (abstract)
The vibrational entropy spectra of grain boundary segregation in polycrystals, N Tuchinda and CA Schuh, ACTA MATERIALIA, 245, 118630 (2023). (DOI: 10.1016/j.actamat.2022.118630) (abstract)
Decomposition mechanism of 1,3,5-trinitro-2,4,6-trinitroaminobenzene under thermal and shock stimuli using ReaxFF molecular dynamics simulations, J Jiang and HR Wang and FQ Zhao and SY Xu and XH Ju, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 3799-3805 (2023). (DOI: 10.1039/d2cp05509k) (abstract)
Prediction of the melting curve and phase diagram for CaO using newly developed interatomic potentials, XW Wang and XW Sun and T Song and JH Tian and ZJ Liu, VACUUM, 209, 111717 (2023). (DOI: 10.1016/j.vacuum.2022.111717) (abstract)
Simulation study on uniaxial tensile mechanical and thermal properties of rhenium tungsten alloys, LF Zhou and YH Li, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 535, 247-254 (2023). (DOI: 10.1016/j.nimb.2022.12.015) (abstract)
From Molecule to Device: Prediction and Validation of the Optical Orientation of Iridium Phosphors in Organic Light-Emitting Diodes, C Degitz and M Schmid and F May and J Pfister and A Auch and W Brütting and W Wenzel, CHEMISTRY OF MATERIALS, 35, 295-303 (2023). (DOI: 10.1021/acs.chemmater.2c03177) (abstract)
Decomposition mechanism of hydrofluorocarbon (HFC-245fa) in supercritical water: A ReaxFF-MD and DFT study, W Yu and QB Li and C Liu and L Liu and XX Xu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 864-878 (2023). (DOI: 10.1016/j.ijhydene.2022.10.013) (abstract)
Thermodynamic and Kinetic Effects of Quaternary Ammonium and Phosphonium Ionic Liquids on CO2 Hydrate Formation, LY Wang and Y Chen and YL Xu and YJ Zhang and Y Li and Y Wang and JP Wei and TX Chu, ACS OMEGA, 8, 1191-1205 (2023). (DOI: 10.1021/acsomega.2c06621) (abstract)
Significant enhancement in hydrogen evolution rate of 2D bismuth oxychloride lamellar membrane photocatalyst with cellulose nanofibers, WM Zhou and ZQ Wang and HQ Huang and YT Wu and AA Alothman and M Ouladsmane and Y Yamauchi and XT Xu and M An and LW Wang and ZH Yuan, CHEMICAL ENGINEERING JOURNAL, 456, 140933 (2023). (DOI: 10.1016/j.cej.2022.140933) (abstract)
ReaxFF molecular dynamics simulation of nickel catalysed gasification of cellulose in supercritical water, MW Yu and C Chen and ZH Xing and X Jiang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 123-137 (2023). (DOI: 10.1016/j.ijhydene.2022.09.202) (abstract)
Part geometry-driven crystallographic texture control in a 3D-printed austenitic steel - a strategy for near-monocrystalline microstructure generation, S Chandra and XP Tan and P Kumar and U Ramamurty, SCRIPTA MATERIALIA, 226, 115255 (2023). (DOI: 10.1016/j.scriptamat.2022.115255) (abstract)
Coupled effect of Cr and Al on interactions between a prismatic interstitial dislocation loop and an edge dislocation line in Fe-Cr-Al alloy, MS Yu and ZQ Wang and F Wang and W Setyawan and XH Long and Y Liu and LM Dong and N Gao and F Gao and XL Wang, ACTA MATERIALIA, 245, 118651 (2023). (DOI: 10.1016/j.actamat.2022.118651) (abstract)
Influence of lowering basal stacking fault energy on twinning behaviours, BQ Wei and WQ Wu and MY Gong and SW Yu and S Ni and M Song and J Wang, ACTA MATERIALIA, 245, 118637 (2023). (DOI: 10.1016/j.actamat.2022.118637) (abstract)
Evaluating the solid solution, local chemical ordering, and precipitation strengthening contributions in multi-principal-element alloys, J Li and XB Fu and H Feng and B Liu and PK Liaw and QH Fang, JOURNAL OF ALLOYS AND COMPOUNDS, 938, 168521 (2023). (DOI: 10.1016/j.jallcom.2022.168521) (abstract)
Systematic approach to thermophysical and mechanical properties of SiO2-B2O3-Na2O glasses using molecular dynamics simulations, MBM Toulou and PCM Fossati and CL Rountree, JOURNAL OF NON-CRYSTALLINE SOLIDS, 603, 122099 (2023). (DOI: 10.1016/j.jnoncrysol.2022.122099) (abstract)
An in situ inhibition strategy: Forming a physical barrier around ionic crosslinkers to toughen double-network hydrogels, NN Jian and JL Wang and L Zuo and K Zhang, MATERIALS & DESIGN, 225, 111522 (2023). (DOI: 10.1016/j.matdes.2022.111522) (abstract)
PB3Opt: Profile-based biased Bayesian optimization to select computing clusters on the cloud, TAS Camacho and VM do Rosario and OO Napoli and E Borin, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 35 (2023). (DOI: 10.1002/cpe.7540) (abstract)
Development of a nano-QSAR model for predicting the toxicity of nano- metal oxide mixtures to Aliivibrio fischeri, MJ Na and SH Nam and K Moon and J Kim, ENVIRONMENTAL SCIENCE-NANO, 10, 325-337 (2023). (DOI: 10.1039/d2en00672c) (abstract)
Self-flooding behaviors on the fuel cell catalyst surface: an in situ mechanism investigation, YZ Yang and JS Qin and KD Hu and L Luo and A Kumar and DJ Zhou and ZB Zhuang and H Li and XM Sun, ENERGY & ENVIRONMENTAL SCIENCE, 16, 491-501 (2023). (DOI: 10.1039/d2ee03120e) (abstract)
TBPLaS: A tight-binding package for large-scale simulation, YH Li and Z Zhan and XH Kuang and YG Li and SJ Yuan, COMPUTER PHYSICS COMMUNICATIONS, 285, 108632 (2023). (DOI: 10.1016/j.cpc.2022.108632) (abstract)
Effects of atomic size misfit on dislocation mobility in FCC dense solid solution: Atomic simulations and phenomenological modeling, Y Tian and F Chen and ZS Cui and X Tian, INTERNATIONAL JOURNAL OF PLASTICITY, 160, 103504 (2023). (DOI: 10.1016/j.ijplas.2022.103504) (abstract)
Behavior of the aqueous sodium chloride solutions from molecular simulations and theories, JH Tong and BL Peng and GM Kontogeorgis and XD Liang, JOURNAL OF MOLECULAR LIQUIDS, 371, 121086 (2023). (DOI: 10.1016/j.molliq.2022.121086) (abstract)
Understanding the Structure and Rheology of Galactomannan Solutions with Coarse-Grained Modeling, JJD Pablo and HY Liang and MA Webb and M Chawathe and D Bendejacq, MACROMOLECULES, 56, 177-187 (2023). (DOI: 10.1021/acs.macromol.2c01781) (abstract)
Thermal Transport Properties of Sulfur-Loaded Carbon-Based Nanotubes and Composite Sulfur Cathodes in Lithium-Sulfur Batteries, JR Song and ZH Xu and XH Xu and XG Liang and XD He, ACS APPLIED MATERIALS & INTERFACES, 15, 1817-1826 (2023). (DOI: 10.1021/acsami.2c17259) (abstract)
Enhancing pressure consistency and transferability of structure-based coarse-graining, JH Tang and T Kobayashi and HD Zhang and K Fukuzawa and S Itoh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 2256-2264 (2023). (DOI: 10.1039/d2cp04849c) (abstract)
Further decrease of the thermal conductivity of superlattice through embedding nanoparticle, YG Liu and YT Li and KB Shen and YJ Qiu and J Xie, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 203, 123789 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123789) (abstract)
Characterization of graphene reinforced 3C-SiC composite as a metal- free friction material using molecular dynamics simulation, YZ Zhang and K Koranteng and YB Yi, COMPUTATIONAL MATERIALS SCIENCE, 218, 111973 (2023). (DOI: 10.1016/j.commatsci.2022.111973) (abstract)
Molecular insight into structural and mechanical properties of Halloysite structure, MH Pebdani, COMPUTATIONAL MATERIALS SCIENCE, 218, 111948 (2023). (DOI: 10.1016/j.commatsci.2022.111948) (abstract)
Atomistic insights into stress corrosion cracking of ?-Fe in supercritical water: The coupling effect of hydrogen embrittlement and intergranular corrosion, Y Huang and ZX Liu and M Song and ML Zhang and CW Hu and QT Wang and HQ Deng, COMPUTATIONAL MATERIALS SCIENCE, 218, 111991 (2023). (DOI: 10.1016/j.commatsci.2022.111991) (abstract)
Modeling experimental low energy ion scattering multi-angle maps with molecular FAN, CS Wong and RD Kolasinski and JA Whaley, SURFACE SCIENCE, 729, 122229 (2023). (DOI: 10.1016/j.susc.2022.122229) (abstract)
Investigation of unified impact of Ti adatom and N doping on hydrogen gas adsorption capabilities of defected graphene sheets, N Luhadiya and V Choyal and SI Kundalwal and SK Sahu, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 119, 108399 (2023). (DOI: 10.1016/j.jmgm.2022.108399) (abstract)
Molecular dynamics simulation of tensile deformation behavior of single-crystal Fe-Cr-Al before and after irradiation, TZ Ye and ZT Wang and YW Wu and J Zhang and P Chen and MJ Wang and WX Tian and GH Su and SZ Qiu, JOURNAL OF MATERIALS RESEARCH, 38, 828-840 (2023). (DOI: 10.1557/s43578-022-00867-w) (abstract)
Pair distribution function analysis driven by atomistic simulations: Application to microwave radiation synthesized TiO2 and ZrO2, SY Zhang and J Gong and DZ Xiao and BR Jayan and AJH McGaughey, COMPUTATIONAL MATERIALS SCIENCE, 218, 111964 (2023). (DOI: 10.1016/j.commatsci.2022.111964) (abstract)
The significance and effectiveness of combining integrated photovoltaic systems and biomaterials to improve renewable energy utilization in the built environment via molecular dynamics method, M Ben Henda and M Jebli and RN Dara and QH Le, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 148, 15-21 (2023). (DOI: 10.1016/j.enganabound.2022.12.018) (abstract)
Lithium-Doped Barium Titanate as Advanced Cells of ReRAMs Technology, N Ertekin and S Rezaee, JOURNAL OF ELECTRONIC MATERIALS, 52, 1575-1589 (2023). (DOI: 10.1007/s11664-022-10124-9) (abstract)
Applied-strain-promoted oxidation of Nickel: Insights from ReaxFF molecular dynamic simulation, YJ Ma and D Zhang and PR Zheng and WK Wu and H Li, COMPUTATIONAL MATERIALS SCIENCE, 218, 111992 (2023). (DOI: 10.1016/j.commatsci.2022.111992) (abstract)
Revealing the improved stability of amorphous boron-nitride upon carbon doping, O Kaya and L Colombo and A Antidormi and MR Lanza and S Roche, NANOSCALE HORIZONS, 8, 361-367 (2023). (DOI: 10.1039/d2nh00520d) (abstract)
Anomalous wrinkle propagation in polycrystalline graphene with tilt grain boundaries, ZH Zhao and YF Wang and CG Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 3681-3694 (2023). (DOI: 10.1039/d2cp05067f) (abstract)
Computational Design of Antimicrobial Active Surfaces via Automated Bayesian Optimization, HF Zhai and JJ Yeo, ACS BIOMATERIALS SCIENCE & ENGINEERING, 9, 269-279 (2023). (DOI: 10.1021/acsbiomaterials.2c01079) (abstract)
Load versus displacement-controlled nanocompression: Insights from atomistic simulations, H Iteney and TW Cornelius and O Thomas and J Amodeo, SCRIPTA MATERIALIA, 226, 115245 (2023). (DOI: 10.1016/j.scriptamat.2022.115245) (abstract)
Effect of grain boundary atomic density and temperature on <110> symmetric tilt grain boundaries in tungsten: An atomistic study, H He and SY Ma and SQ Wang, JOURNAL OF NUCLEAR MATERIALS, 574, 154198 (2023). (DOI: 10.1016/j.jnucmat.2022.154198) (abstract)
Atomic-scale analysis of mechanical and wear characteristics of AlCoCrFeNi high entropy alloy coating on Ni substrate, DQ Doan and V Nguyen and TV Tran and MT Hoang, JOURNAL OF MANUFACTURING PROCESSES, 85, 1010-1023 (2023). (DOI: 10.1016/j.jmapro.2022.12.009) (abstract)
The hardening and softening mechanism governed by GB stability in nanograined metals: A molecular dynamics study, JL Liu and H Li and B Liu and LL Wang and JQ Zhou and F Zhang, MATERIALS TODAY COMMUNICATIONS, 34, 105160 (2023). (DOI: 10.1016/j.mtcomm.2022.105160) (abstract)
Recyclable Nacre-Like Aramid-Mica Nanopapers with Enhanced Mechanical and Electrical Insulating Properties, XF Pan and ZW Bao and WL Xu and HL Gao and B Wu and YB Zhu and GH Yu and JE Chen and SC Zhang and LB Li and HA Wu and XG Li and SH Yu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202210901) (abstract)
Ion-Induced Friction Reduction in Water Nanoflow over Graphene, Y Wang and YF Guo and WL Guo, ACTA MECHANICA SOLIDA SINICA, 36, 214-220 (2023). (DOI: 10.1007/s10338-022-00373-w) (abstract)
Effect of pore design on the mechanical properties of nanoporous high- entropy alloys, JJ Li and J Li and QY Zhao and YH Chen and J Chen, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 111, 106089 (2023). (DOI: 10.1016/j.ijrmhm.2022.106089) (abstract)
Neon-concentration dependent retarding effect on the recrystallization of irradiated tungsten: Experimental analysis and molecular dynamics simulation, T Wang and XY Wang and XL Ma and L Cheng and Y Yuan and WG Guo and K Xu and M Liu and ZY Xie and LP Guo and GH Lu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 139, 245-259 (2023). (DOI: 10.1016/j.jmst.2022.09.031) (abstract)
Molecular insights into migration of heavy metal ion in calcium silicate hydrate (CSH) surface and intra-CSH (Ca/Si=1.3), G Qiao and DS Hou and WJ Li and B Yin and Y Zhang and P Wang, CONSTRUCTION AND BUILDING MATERIALS, 365, 130097 (2023). (DOI: 10.1016/j.conbuildmat.2022.130097) (abstract)
Domain partitioning material point method for simulating shock in polycrystalline energetic materials, R Ma and WC Sun and CR Picu and T Sewell, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 404, 115815 (2023). (DOI: 10.1016/j.cma.2022.115815) (abstract)
Lightweight 3D Graphene Metamaterials with Tunable Negative Thermal Expansion, P He and T Du and KR Zhao and JQ Dong and YS Liang and QQ Zhang, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202208562) (abstract)
Deformation behavior of cell walls in an additively manufactured hybrid metallic foam, X Wang and BL Zheng and HM Chen and DX Liu and KH Yu and BE MacDonald and L Valdevit and LZ Sun and PH Cao and EJ Lavernia and JM Schoenung, ADDITIVE MANUFACTURING, 61, 103365 (2023). (DOI: 10.1016/j.addma.2022.103365) (abstract)
Effects of polybutylene terephthalate molecular weight and nanostructure size of copper surface on replication quality of nano- injection molding under practical condition: A molecular simulation study, YQ Jiao and WS Ma, COMPUTATIONAL MATERIALS SCIENCE, 218, 111981 (2023). (DOI: 10.1016/j.commatsci.2022.111981) (abstract)
Active responses of nanoparticle-polymer interface/interphase via the interfacial interaction redistribution, GT Wang and RJ Wang and CY Wang and C Tang and FL Zhang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 243, 108030 (2023). (DOI: 10.1016/j.ijmecsci.2022.108030) (abstract)
Molecular dynamics simulations of fluoroethylene carbonate and vinylene carbonate as electrolyte additives for Li-ion batteries, F Nazar and ST Moin, MOLECULAR SIMULATION, 49, 271-283 (2023). (DOI: 10.1080/08927022.2022.2157455) (abstract)
Effect of twin spacing on the mechanical behavior and deformation mechanism of nanotwinned Al, ZY Hou and S Zhou and Y Niu and FL Wang and PF Zou and G Shi and L Gao and KJ Dong, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 862, 144465 (2023). (DOI: 10.1016/j.msea.2022.144465) (abstract)
Structural stability evolutions of CH4 and CO2 hydrate-sand nanoparticle systems, PQ Cao, JOURNAL OF MOLECULAR LIQUIDS, 370, 121041 (2023). (DOI: 10.1016/j.molliq.2022.121041) (abstract)
A molecular dynamics study of laser melting of densely packed stainless steel powders, KY Peng and HH Huang and HM Xu and Y Kong and LB Zhu and ZF Liu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 243, 108034 (2023). (DOI: 10.1016/j.ijmecsci.2022.108034) (abstract)
The dynamic response of He bubble in bicrystal copper under uniaxial compression and tension, Q Zhu and JL Shao and P Wang, JOURNAL OF NUCLEAR MATERIALS, 574, 154200 (2023). (DOI: 10.1016/j.jnucmat.2022.154200) (abstract)
Machine learning based on-the-fly kinetic Monte Carlo simulations of sluggish diffusion in Ni-Fe concentrated alloys, WJ Huang and XM Bai, JOURNAL OF ALLOYS AND COMPOUNDS, 937, 168457 (2023). (DOI: 10.1016/j.jallcom.2022.168457) (abstract)
Predicting solubility and driving forces for crystallization using the absolute chemical potential route, V Khanna and MF Doherty and B Peters, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2022.2155595) (abstract)
Molecular Dynamics Study of Thermophysical and Mechanical Properties in Hydrated Lignin with Compositions Close to Softwood, JL Bregado and F Souto and AR Secchi and FW Tavares and V Calado, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 11, 238-255 (2023). (DOI: 10.1021/acssuschemeng.2c05264) (abstract)
Mechanisms of helium nanobubble growth and defect interactions in irradiated copper: A molecular dynamics study, AK Shargh and O Bosi and N Abdolrahim, JOURNAL OF NUCLEAR MATERIALS, 574, 154199 (2023). (DOI: 10.1016/j.jnucmat.2022.154199) (abstract)
Suspended water nanodroplets evaporation and its deviation from continuum estimations, EYM Ang and PC Wang and W Toh and TY Ng, JOURNAL OF MOLECULAR LIQUIDS, 370, 121034 (2023). (DOI: 10.1016/j.molliq.2022.121034) (abstract)
Twin boundary spacing and loading direction dependent tensile deformation of nano-twinned Al10(CrCoFeNi)90 high-entropy alloy: An atomic study, DS Yan and Z Yun and JJ Li, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 242, 108026 (2023). (DOI: 10.1016/j.ijmecsci.2022.108026) (abstract)
First-principles based deep neural network force field for molecular dynamics simulation of N-Ga-Al semiconductors, ZX Huang and QJ Wang and XY Liu and XJ Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 2349-2358 (2023). (DOI: 10.1039/d2cp04697k) (abstract)
Evaluation of ZIF-8 flexible force fields for structural and mechanical properties, E Acuna-Yeomans and JJ Gutierrez-Sevillano and S Calero and D Dubbeldam, MICROPOROUS AND MESOPOROUS MATERIALS, 348, 112406 (2023). (DOI: 10.1016/j.micromeso.2022.112406) (abstract)
Volumetric, UV-Visible, and computational analysis of molecular interactions between L-ascorbic acid and L-histidine in aqueous solutions, KD Amirchand and TS Banipal and YL Yang and V Singh, JOURNAL OF MOLECULAR LIQUIDS, 370, 120839 (2023). (DOI: 10.1016/j.molliq.2022.120839) (abstract)
Atomic scale network structure of a barium aluminosilicate glass doped with different concentrations of rare-earth ions explored by molecular dynamics simulations, B Charfi and M Zekri and A Herrmann and K Damak and R Maalej, COMPUTATIONAL MATERIALS SCIENCE, 218, 111965 (2023). (DOI: 10.1016/j.commatsci.2022.111965) (abstract)
Interfacial behaviors of the H2O+CO2+CH4+C10H22 system in three phase equilibrium: A combined molecular dynamics simulation and density gradient theory investigation, YF Yang and MFAC Ruslan and WW Zhu and GS Zhao and SY Sun, JOURNAL OF MOLECULAR LIQUIDS, 370, 121031 (2023). (DOI: 10.1016/j.molliq.2022.121031) (abstract)
Molecular dynamics-based analysis of the factors influencing the CO2 replacement of methane hydrate, WR Li and HB Xu and XL Ma and ZZ Dong and G Lei and SH Qian and X Wei and X Pan, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 119, 108394 (2023). (DOI: 10.1016/j.jmgm.2022.108394) (abstract)
A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions, H Deng and J Comer and B Liu, MOLECULAR SIMULATION, 49, 263-270 (2023). (DOI: 10.1080/08927022.2022.2156561) (abstract)
Ultrastrong conductive in situ composite composed of nanodiamond incoherently embedded in disordered multilayer graphene, ZH Li and YJ Wang and MD Ma and HC Ma and WT Hu and X Zhang and ZW Zhuge and SS Zhang and K Luo and YF Gao and L Sun and AV Soldatov and YJ Wu and B Liu and BZ Li and P Ying and Y Zhang and B Xu and JL He and DL Yu and ZY Liu and ZS Zhao and YZ Yue and YJ Tian and XY Li, NATURE MATERIALS, 22, 42-+ (2023). (DOI: 10.1038/s41563-022-01425-9) (abstract)
High-entropy Fe-Cr-Ni-Co-(Cu) coatings produced by vacuum electro-spark deposition for marine and coastal applications, KA Kuptsov and MN Antonyuk and AN Sheveyko and AV Bondarev and SG Ignatov and PV Slukin and P Dwivedi and A Fraile and T Polcar and DV Shtansky, SURFACE & COATINGS TECHNOLOGY, 453, 129136 (2023). (DOI: 10.1016/j.surfcoat.2022.129136) (abstract)
Interaction between CA6-MA crucible and molten wrought Ni-based superalloys, YS Liu and YY Gao and EH Wang and GY Chen and EX Xu and F Zhao and YS Zhao and CH Li and XM Hou, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 43, 1714-1722 (2023). (DOI: 10.1016/j.jeurceramsoc.2022.11.050) (abstract)
Analyzing the effect of composition, density, and the morphology of the ?free? carbon phase on elastic moduli in silicon oxycarbide ceramics, S Haseen and P Kroll, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 43, 1432-1441 (2023). (DOI: 10.1016/j.jeurceramsoc.2022.11.025) (abstract)
Molecular Understanding on Migration and Recovery of Shale Gas/Oil Mixture through a Pore Throat, XY Hong and HY Xu and H Yu and X Jin and H Liu and FC Wang and HA Wu, ENERGY & FUELS, 37, 310-318 (2023). (DOI: 10.1021/acs.energyfuels.2c03315) (abstract)
Insights into interfacial thermal conductance in Bi2Te3-based systems for thermoelectrics, QX Pei and JY Guo and A Suwardi and G Zhang, MATERIALS TODAY PHYSICS, 30, 100953 (2023). (DOI: 10.1016/j.mtphys.2022.100953) (abstract)
Enhanced ion conductivity of "water-in-salt" electrolytes by nanochannel membranes, YQ Wang and XS Hao and Y Kang and MY Dong and Z Fang and Y Hu and HT Wang and XL Fan and YG Yan and ZZ Ye and XS Peng, JOURNAL OF MATERIALS CHEMISTRY A, 11, 1394-1402 (2023). (DOI: 10.1039/d2ta08244f) (abstract)
Low-cycle fatigue failure of MoS2 monolayer, P Liu and QX Pei and YW Zhang, EXTREME MECHANICS LETTERS, 58, 101942 (2023). (DOI: 10.1016/j.eml.2022.101942) (abstract)
Temperature dependent stacking fault free energy profiles and partial dislocation separation in FCC Cu, R Namakian and D Moldovan and TD Swinburne, COMPUTATIONAL MATERIALS SCIENCE, 218, 111971 (2023). (DOI: 10.1016/j.commatsci.2022.111971) (abstract)
Interfacial structure and dynamics of dihydroxybenzene isomers influenced by the inter-intra molecular interaction of substituents, A Barua and MS Rahman and A Sannyal and MS Khan and S Faraezi, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1220, 113979 (2023). (DOI: 10.1016/j.comptc.2022.113979) (abstract)
Dynamics of a spherical self-propelled tracer in a polymeric medium: interplay of self-propulsion, stickiness, and crowding, RS Yadav and C Das and R Chakrabarti, SOFT MATTER, 19, 689-700 (2023). (DOI: 10.1039/d2sm01626e) (abstract)
Crystal Orientation Effect on the Irradiation Mechanical Properties and Deformation Mechanism of a-Fe: Molecular Dynamic Simulations, X Huang and J Ding and K Song and SQ Lu and ZY Zhang and LS Wang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 8063-8074 (2023). (DOI: 10.1007/s11665-022-07730-3) (abstract)
The effect of loading axes on deformation behavior of Cu/Al multilayer, WW Pang and K Xin and AS Liu and SY Yu and XT Feng, PHYSICS LETTERS A, 458, 128587 (2023). (DOI: 10.1016/j.physleta.2022.128587) (abstract)
Physicochemical and tribological comparison of bio- and halogen-based ionic liquid lubricants, MH Rahman and T Liu and T Macias and M Misra and M Patel and A Martini and PL Menezes, JOURNAL OF MOLECULAR LIQUIDS, 369, 120918 (2023). (DOI: 10.1016/j.molliq.2022.120918) (abstract)
A unified elasto-viscoplastic peridynamics model for brittle and ductile fractures under high-velocity impact loading, J Zhang and X Liu and QS Yang, INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 173, 104471 (2023). (DOI: 10.1016/j.ijimpeng.2022.104471) (abstract)
Design of elevated temperature phase change materials of carbonate- villiaumite eutectic mixtures: Method, validation, and application, FY Yang and Q Xu and YM Xuan and JR Liu and C Sun and QY Luo and XL Liu, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 251, 112155 (2023). (DOI: 10.1016/j.solmat.2022.112155) (abstract)
Rectification of confined soft vesicles containing active particles, MC Gandikota and A Cacciuto, SOFT MATTER, 19, 315-320 (2023). (DOI: 10.1039/d2sm01407f) (abstract)
Non-invasive improvement of machining by reversible electrochemical doping: A proof of principle with computational modeling on the example of lithiation of TiO2, A Sorkin and YF Guo and M Ihara and S Manzhos and H Wang, MATERIALS CHEMISTRY AND PHYSICS, 295, 127183 (2023). (DOI: 10.1016/j.matchemphys.2022.127183) (abstract)
An atomic scale study on self-interstitial formation and diffusion behaviors in TiVTa and TiVTaNb concentrated solid-solution alloys, YP Zhao and YK Dou and XF He and HQ Deng and LF Wang and W Yang, COMPUTATIONAL MATERIALS SCIENCE, 218, 111943 (2023). (DOI: 10.1016/j.commatsci.2022.111943) (abstract)
A machine-learning interatomic potential to understand primary radiation damage of silicon, HW Niu and JQ Zhao and HY Li and Y Sun and JH Park and YH Jing and WQ Li and JQ Yang and XJ Li, COMPUTATIONAL MATERIALS SCIENCE, 218, 111970 (2023). (DOI: 10.1016/j.commatsci.2022.111970) (abstract)
Strengthening the Ti/TiN interface against shear failure with Al dopants: A molecular dynamics study, N Dhariwal and AM Miraz and W Meng and CD Wick, APPLIED SURFACE SCIENCE, 613, 156024 (2023). (DOI: 10.1016/j.apsusc.2022.156024) (abstract)
Atomistic and continuum modeling of nanoparticles: Elastic fields, surface constants, and effective stiffness, VI Kushch, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 183, 103806 (2023). (DOI: 10.1016/j.ijengsci.2022.103806) (abstract)
Influence of hard inclusion on Bauschinger effect and cyclic deformation behavior: an atomistic simulation on single-crystal and polycrystal aluminum, A Rajput and SK Paul, MATERIALS TODAY COMMUNICATIONS, 34, 105126 (2023). (DOI: 10.1016/j.mtcomm.2022.105126) (abstract)
Molecular dynamics simulations of unsteady evaporation of thin liquid argon layer into a vacuum, AP Polikarpov and IO Yunusov and PJ Polikarpov, VACUUM, 208, 111733 (2023). (DOI: 10.1016/j.vacuum.2022.111733) (abstract)
Adsorption, Diffusion, and Transport of C1 to C3 Alkanes and Carbon Dioxide in Dual-Porosity Kerogens: Insights from Molecular Simulations, E Rezlerová and SK Jain and M Lísal, ENERGY & FUELS, 37, 492-508 (2023). (DOI: 10.1021/acs.energyfuels.2c03193) (abstract)
Functionalized electrodes embedded in nanopores: read-out enhancement?, M Fyta, CHEMISTRY-AN ASIAN JOURNAL, 18 (2023). (DOI: 10.1002/asia.202200916) (abstract)
Ab initio molecular dynamics study of proton transport in imidazolium-based ionic liquids with added imidazole, AA Moses and C Arntsen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 2142-2152 (2023). (DOI: 10.1039/d2cp03262g) (abstract)
Illustrating the atomic structure and formation mechanism of ion tracks in polyethylene terephthalate with molecular dynamics simulations, WH Shen and X Wang and GH Zhang and P Kluth and YG Wang and F Liu, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 535, 102-111 (2023). (DOI: 10.1016/j.nimb.2022.11.021) (abstract)
Strong size effect on deformation twin-mediated plasticity in body- centered-cubic iron, LG Zhao and G Chen and H Zheng and SF Jia and KX Li and RH Jiang and L Li and Y Zhang and HY Peng and PL Zhao and ZY Huang and JB Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 144, 235-242 (2023). (DOI: 10.1016/j.jmst.2022.11.004) (abstract)
Nano-droplet jumping due to surface wettability variation: molecular modeling approach, M Farrokhbin and SH Rizi and A Lohrasebi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 2161-2166 (2023). (DOI: 10.1039/d2cp05447g) (abstract)
Capillary infiltration of liquid silicon in carbon nanotubes: A molecular dynamics simulation, KY Zhang and RD Zhao and YQ Yang and LC Yin and SF Tang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 144, 219-223 (2023). (DOI: 10.1016/j.jmst.2022.10.033) (abstract)
The melting kinetics of gas hydrate with different cage occupancy and empty cage distribution, D Kainai and J Zhang and DS Bai, JOURNAL OF MOLECULAR LIQUIDS, 370, 121006 (2023). (DOI: 10.1016/j.molliq.2022.121006) (abstract)
Investigation on surface generation mechanism of single-crystal silicon in grinding: Surface crystal orientation effect, B Zhao and PY Zhao and H Liu and JS Pan and JW Wu, MATERIALS TODAY COMMUNICATIONS, 34, 105125 (2023). (DOI: 10.1016/j.mtcomm.2022.105125) (abstract)
Determination of thermal conductivities in liquids by identifying heat transport in nonequilibrium MD simulations, A Hubma and F Merzel, JOURNAL OF MOLECULAR LIQUIDS, 370, 120916 (2023). (DOI: 10.1016/j.molliq.2022.120916) (abstract)
Microstructural evolution and reverse flow in shear-banding of entangled polymer melts, M Boudaghi and BJ Edwards and B Khomami, SOFT MATTER, 19, 410-429 (2023). (DOI: 10.1039/d2sm01337a) (abstract)
On the microscopic origin of Soret coefficient minima in liquid mixtures, OR Gittus and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 1606-1611 (2023). (DOI: 10.1039/d2cp04256h) (abstract)
Understanding the role of quaternary ammonium cations on the interaction of bitumen with clay:A molecular modeling study, JW Cao and Y Luo and HL Zhang and HH Duan, CONSTRUCTION AND BUILDING MATERIALS, 364, 129970 (2023). (DOI: 10.1016/j.conbuildmat.2022.129970) (abstract)
Small angle X-ray scattering of nanoporous membranes: Effects of geometry and concentration, YW Shi and YY Zhang and S Chen and SN Luo, MATERIALS TODAY COMMUNICATIONS, 34, 105095 (2023). (DOI: 10.1016/j.mtcomm.2022.105095) (abstract)
The effect of interface orientation on deformation behavior of Cu/Al multilayer during tensile process, WW Pang and K Xin and AS Liu and RB Chen and SY Yu, MATERIALS TODAY COMMUNICATIONS, 34, 105133 (2023). (DOI: 10.1016/j.mtcomm.2022.105133) (abstract)
Molecular Dynamics of Topological Barriers on the Crystallization Behavior of Ring Polyethylene Melts with Trefoil Knots, K Hagita and T Murashima and N Sakata and K Shimokawa and T Deguchi and E Uehara and S Fujiwara, MACROMOLECULES, 56, 15-27 (2023). (DOI: 10.1021/acs.macromol.2c01843) (abstract)
Two-dimensional interface superstructures assembled by well-ordered solute atoms, PJ Yang and SS Li and HB Xie and JF Jin and CW Liu and HC Pan and YP Ren and WT Jia and YP Zong and GW Qin, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 142, 253-259 (2023). (DOI: 10.1016/j.jmst.2022.10.034) (abstract)
Enhancing mechanism of CNT-CNT interface by metal nanoparticle and nanowire effect on the inside and outside of CNT, HY Zou and YH Feng and XX Zhang and T Ohara and L Qiu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 185, 108094 (2023). (DOI: 10.1016/j.ijthermalsci.2022.108094) (abstract)
Material removal mechanism and subsurface characteristics of silicon 3D nanomilling, JQ Wang and YD Yan and C Li and YQ Geng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 242, 108020 (2023). (DOI: 10.1016/j.ijmecsci.2022.108020) (abstract)
High-throughput computational screening of adsorbents and membrane materials for acetylene capture, JP Yuan and C Niu and M Li and H Wang, MICROPOROUS AND MESOPOROUS MATERIALS, 348, 112396 (2023). (DOI: 10.1016/j.micromeso.2022.112396) (abstract)
Grain incompatibility determines the local structure of amorphous grain boundary complexions, P Garg and TJ Rupert, ACTA MATERIALIA, 244, 118599 (2023). (DOI: 10.1016/j.actamat.2022.118599) (abstract)
The Role of the Extrafibrillar Volume on the Mechanical Properties of Molecular Models of Mineralized Bone Microfibrils, ACS de Alcantara and LC Felix and DS Galvao and P Sollero and MS Skaf, ACS BIOMATERIALS SCIENCE & ENGINEERING, 9, 230-245 (2023). (DOI: 10.1021/acsbiomaterials.2c00728) (abstract)
Building robust machine learning force fields by composite Gaussian approximation potentials, D Milardovich and D Waldhoer and M Jech and AB El-Sayed and T Grasser, SOLID-STATE ELECTRONICS, 200, 108529 (2023). (DOI: 10.1016/j.sse.2022.108529) (abstract)
Prediction of the evolution of defects induced by the heated implantation process: Contribution of kinetic Monte Carlo in a multi- scale modeling framework, PL Julliard and A Johnsson and N Zographos and R Demoulin and R Monflier and A Jay and O Er-Riyahi and F Monsieur and S Joblot and F Deprat and D Rideau and P Pichler and A Hémeryck and F Cristiano, SOLID-STATE ELECTRONICS, 200, 108521 (2023). (DOI: 10.1016/j.sse.2022.108521) (abstract)
Accurate Fe-He machine learning potential for studying He effects in BCC-Fe, KC Pitike and W Setyawan, JOURNAL OF NUCLEAR MATERIALS, 574, 154183 (2023). (DOI: 10.1016/j.jnucmat.2022.154183) (abstract)
Anti-icing mechanism of combined active ethanol spraying and passive surface wettability, N Li and J Jiang and MY Yang and H Wang and Y Ma and Z Li and GH Tang, APPLIED THERMAL ENGINEERING, 220, 119805 (2023). (DOI: 10.1016/j.applthermaleng.2022.119805) (abstract)
Molecular dynamics study on water desalination performance and related mechanism of hydrophobic ?-Al2O3 ceramic membrane, X Guo and HB Wang and C Wu and R Tian, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 202, 123739 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123739) (abstract)
Molecular dynamics simulation of tin whisker growth in three-point bending copper-tin coating under multi-field coupling, L Zhang and DJ Xiong and LM Yin and HH Zhang, CHEMICAL PHYSICS LETTERS, 811, 140220 (2023). (DOI: 10.1016/j.cplett.2022.140220) (abstract)
Laser Shock-Induced Polycrystallization Engineering for Plasmon Damping Tuning of Metallic Nanoparticles, YL He and J Liu and YZ Hu and YW Hu, ADVANCED OPTICAL MATERIALS, 11 (2023). (DOI: 10.1002/adom.202202429) (abstract)
Lightweight, Thermally Insulating, Fire-Proof Graphite-Cellulose Foam, CJ Chen and YB Zhou and WQ Xie and TT Meng and XP Zhao and ZQ Pang and QY Chen and DP Liu and RL Wang and VA Yang and HL Zhang and H Xie and UH Leiste and WL Fourney and SM He and ZY Cai and ZQ Ma and T Li and LB Hu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202204219) (abstract)
Formation pathways of endogenous slag in typical charges of cohesive zone, XY Fan and KX Jiao and JL Zhang and SC Gao, FUEL, 335, 126985 (2023). (DOI: 10.1016/j.fuel.2022.126985) (abstract)
An atomistic study of the newly-developed single-phase refractory high entropy alloy of TiZrVMo: Defect accumulation and evolution under tensile deformation, BQ Chen and JC Sun and LC Zhuo and TQ Yan and BB Sun and MR Zhan, MATERIALS LETTERS, 333, 133664 (2023). (DOI: 10.1016/j.matlet.2022.133664) (abstract)
Voltage generation induced by thermo-driven ion solution flow in CNTs for low-grade thermal energy harvesting, ZY Liu and XH Huang and RK Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 202, 123751 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123751) (abstract)
Molecular dynamics of electric-field driven ionic systems using a universal neural-network potential, K Hisama and GV Huerta and M Koyama, COMPUTATIONAL MATERIALS SCIENCE, 218, 111955 (2023). (DOI: 10.1016/j.commatsci.2022.111955) (abstract)
Atomic-scale study of He ion irradiation-induced clustering in ?-Zirconium, HL Zhu and MJ Qin and T Wei and J Davis and M Ionescu, ACTA MATERIALIA, 244, 118584 (2023). (DOI: 10.1016/j.actamat.2022.118584) (abstract)
Explosive boiling of water films based on molecular dynamics simulations: Effects of film thickness and substrate temperature, M Ilic and VD Stevanovic and S Milivojevic and MM Petrovic, APPLIED THERMAL ENGINEERING, 220, 119749 (2023). (DOI: 10.1016/j.applthermaleng.2022.119749) (abstract)
Nanopore graphene-tungsten composite with enhanced irradiated helium atoms storage capacity, YQ Hu and P Huang and F Wang, JOURNAL OF NUCLEAR MATERIALS, 574, 154174 (2023). (DOI: 10.1016/j.jnucmat.2022.154174) (abstract)
Thermal decomposition mechanism investigation of hyperbranched polyglycerols by TGA-FTIR-GC/MS techniques and ReaxFF reactive molecular dynamics simulations, BE Jiang and YY Ma and LJ Wang and Z Guo and XY Zhong and TT Wu and YY Liu and HG Wu, BIOMASS & BIOENERGY, 168, 106675 (2023). (DOI: 10.1016/j.biombioe.2022.106675) (abstract)
Two-Dimensional Multicomponent Quasicrystal as Bifunctional Electrocatalysts for Alkaline Oxygen and Hydrogen Evolution Reactions, SS Mishra and P Kumbhakar and S Nellaiappan and NK Katiyar and R Tromer and CF Wollner and DS Galvao and CS Tiwary and C Ghosh and A Dasgupta and K Biswas, ENERGY TECHNOLOGY, 11 (2023). (DOI: 10.1002/ente.202200860) (abstract)
Rational design of cobaltocenium-containing polythioether type metallo- polyelectrolytes as HCl corrosion inhibitors for mild steel, S Liu and J Yan and JQ Shi and XZ Li and JP Zhang and XY Wang and NJ Cai and QH Fang and QY Zhang and Y Yan, POLYMER CHEMISTRY, 14, 330-342 (2023). (DOI: 10.1039/d2py01263d) (abstract)
Dynamics of self-propelled tracer particles inside a polymer network, P Kumar and R Chakrabarti, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 1937-1946 (2023). (DOI: 10.1039/d2cp04253c) (abstract)
Polymer sequence design via molecular simulation-based active learning, PS Ramesh and TK Patra, SOFT MATTER, 19, 282-294 (2023). (DOI: 10.1039/d2sm01193j) (abstract)
Effect of neutron irradiation on structure and decomposition of ?-RDX: A ReaxFF molecular dynamics study, SQ Feng and F Guo and CS Yuan and XR Cheng and YQ Wang and HJ Zhang and J Chen and L Su, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1219, 113965 (2023). (DOI: 10.1016/j.comptc.2022.113965) (abstract)
Tensile performance and viscoelastic properties of rubber nanocomposites filled with silica nanoparticles: A molecular dynamics simulation study, RF Shi and X Wang and XY Song and BC Zhan and XF Xu and JH He and SL Zhao, CHEMICAL ENGINEERING SCIENCE, 267, 118318 (2023). (DOI: 10.1016/j.ces.2022.118318) (abstract)
Modeling the viscoelastic relaxation dynamics of soft particles via molecular dynamics simulation-informed multi-dimensional transition-state theory, SC Lin and LL Zhao and S Liu and Y Wang and G Fu, SOFT MATTER, 19, 502-511 (2023). (DOI: 10.1039/d2sm00848c) (abstract)
New sights on derived behaviors of methane hydrate molecular structure in Na+/Cl- ions invading process, YC Song and KH Li and HR Sun and BB Chen and MJ Yang, JOURNAL OF MOLECULAR LIQUIDS, 369, 120951 (2023). (DOI: 10.1016/j.molliq.2022.120951) (abstract)
Coupling between mechanical stresses and lithium penetration in a lithium ion, A Saidi and A Tanguy and M Fourmeau and G Molnar and A Boucherif and D Machon, MECHANICS OF MATERIALS, 177, 104532 (2023). (DOI: 10.1016/j.mechmat.2022.104532) (abstract)
Atomistic insight into welding silver nanowires and interfacial characteristics of the welded zone, V Nguyen and GAV Phan, MATERIALS TODAY COMMUNICATIONS, 34, 105051 (2023). (DOI: 10.1016/j.mtcomm.2022.105051) (abstract)
Improved hydroxyl radical production by electric-field-induced catalysis in O3/H2O2 process: A reactive molecular dynamics perspective, Y Han and BJ Wei and XQ Guo and TF Jiao, JOURNAL OF MOLECULAR LIQUIDS, 369, 120966 (2023). (DOI: 10.1016/j.molliq.2022.120966) (abstract)
Molecular dynamics studies on mechanical properties of graphene/nanotwinned aluminum matrix composites, JW Li and JG Guo and LJ Zhou, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 147, 115597 (2023). (DOI: 10.1016/j.physe.2022.115597) (abstract)
TADA: The Topology-Accommodating Direction Assignment Algorithm for Liquid Crystals, S Saha and A Acharya and GJ Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 324-332 (2023). (DOI: 10.1021/acs.jctc.2c00826) (abstract)
Activation of second-order pyramidal slip and other secondary mechanisms in solid solution Mg-Zn alloys and their effect on tensile ductility, DF Shi and A Ma and MT Pérez-Prado and CM Cepeda-Jiménez, ACTA MATERIALIA, 244, 118555 (2023). (DOI: 10.1016/j.actamat.2022.118555) (abstract)
A deep learning model for predicting mechanical properties of polycrystalline graphene, IR Shishir and MSR Elapolu and A Tabarraei, COMPUTATIONAL MATERIALS SCIENCE, 218, 111924 (2023). (DOI: 10.1016/j.commatsci.2022.111924) (abstract)
Phononic characteristics to determine absorbing shock-wave energy for low-dimensional materials, KX Lin and YK Tan and HM Chen and XM Tao and YF Ouyang and Y Du, CARBON, 203, 410-415 (2023). (DOI: 10.1016/j.carbon.2022.12.006) (abstract)
Stability, reversibility, and recovery of radiation-induced phase transformations in nanowires under mechanical loads, D Vizoso and C Deo and R Dingreville, SCRIPTA MATERIALIA, 226, 115226 (2023). (DOI: 10.1016/j.scriptamat.2022.115226) (abstract)
Frame-invariant sub-grid corrections to the Fictitious Domain Method for the simulation of particulate suspensions in nonlinear flows using OpenFOAM, M Orsi and L Lobry and F Peters, JOURNAL OF COMPUTATIONAL PHYSICS, 474, 111823 (2023). (DOI: 10.1016/j.jcp.2022.111823) (abstract)
DNA Droplets: Intelligent, Dynamic Fluid, H Udono and J Gong and Y Sato and M Takinoue, ADVANCED BIOLOGY, 7 (2023). (DOI: 10.1002/adbi.202200180) (abstract)
Experimentally informed structure optimization of amorphous TiO2 films grown by atomic layer deposition, J Meng and M Abbasi and YT Dong and C Carlos and XD Wang and J Hwang and D Morgan, NANOSCALE, 15, 718-729 (2023). (DOI: 10.1039/d2nr03614b) (abstract)
Recalibrating the calcium trap in amino acid carboxyl groups via classical molecular dynamics simulations, JA Koskamp and SRE Hernandez and NH de Leeuw and M Wolthers, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 1220-1235 (2023). (DOI: 10.1039/d2cp02879d) (abstract)
Contact-based molecular dynamics of structured and disordered proteins in a coarse-grained model: Fixed contacts, switchable contacts and those described by pseudo-improper-dihedral angles, L Mioduszewski and J Bednarz and M Chwastyk and M Cieplak, COMPUTER PHYSICS COMMUNICATIONS, 284, 108611 (2023). (DOI: 10.1016/j.cpc.2022.108611) (abstract)
Dislocation entangled mechanisms in cu-graphene nanocomposite fabricated by high-pressure sintering, N Khobragade and T Maity and A Swiderska-Sroda and G Stanislaw and W Lojkowski and PN Babu and S Pal and D Roy, MATERIALS CHARACTERIZATION, 195, 112524 (2023). (DOI: 10.1016/j.matchar.2022.112524) (abstract)
Atomic-scale modeling of 1/2 (110){001} edge dislocations in UO2 : Core properties and mobility, M Borde and M Freyss and E Bourasseau and B Michel and D Rodney and J Amodeo, JOURNAL OF NUCLEAR MATERIALS, 574, 154157 (2023). (DOI: 10.1016/j.jnucmat.2022.154157) (abstract)
Effect of interfacial shear strength between magnetic particles and carrier liquid on rheological properties of magnetorheological fluids, PH Zhao and TX Du and N Ma and XF Dong and M Qi, JOURNAL OF MOLECULAR LIQUIDS, 369, 120929 (2023). (DOI: 10.1016/j.molliq.2022.120929) (abstract)
Effect of Cu on strain-stress relationship of W bicrystal models with grain boundary from molecular dynamics simulation, LY Yang and CY Wu and DK Peng and YJ Shen and JL Fan and HR Gong, VACUUM, 208, 111712 (2023). (DOI: 10.1016/j.vacuum.2022.111712) (abstract)
Establishing the interfacial microstructure-behavior relations in composites via stochastic morphology reconstruction and deep learning, N Xu and SH Chen, ACTA MATERIALIA, 244, 118582 (2023). (DOI: 10.1016/j.actamat.2022.118582) (abstract)
Molecular mechanics simulations of lattice dynamical properties of the spin crossover complex Fe(pyrazine)Ni(CN)4, ST Mi and A Fahs and M Molnár and W Nicolazzi and A Bousseksou, CHEMICAL PHYSICS LETTERS, 811, 140232 (2023). (DOI: 10.1016/j.cplett.2022.140232) (abstract)
Insight into the Interaction of Furfural with Metallic Surfaces in the Electrochemical Hydrogenation Process, T Lenk and S Rabet and M Sprick and G Raabe and U Schröder, CHEMPHYSCHEM, 24 (2023). (DOI: 10.1002/cphc.202200614) (abstract)
Melting temperature, critical nucleus size, and interfacial free energy in single FCC metals - A Molecular Dynamics study of liquid-solid phase equilibria, LA Zepeda-Ruiz, JOURNAL OF CRYSTAL GROWTH, 603, 126987 (2023). (DOI: 10.1016/j.jcrysgro.2022.126987) (abstract)
Temperature-dependent effect of cooling rate on the melt-quenching process of metallic glasses, M Wakeda and J Saida, COMPUTATIONAL MATERIALS SCIENCE, 218, 111930 (2023). (DOI: 10.1016/j.commatsci.2022.111930) (abstract)
Atomistic simulations of nanoindentation on nanoglasses: Effects of grain size and gradient microstructure on the mechanical properties, SY Yuan and PS Branicio, INTERMETALLICS, 153, 107782 (2023). (DOI: 10.1016/j.intermet.2022.107782) (abstract)
Pinning effect on the correlations of nonaffine displacement in metallic glasses, Y Liu and HS Liu and HL Peng, JOURNAL OF NON- CRYSTALLINE SOLIDS, 601, 122052 (2023). (DOI: 10.1016/j.jnoncrysol.2022.122052) (abstract)
Insight into the interaction between water and surfactant aerosol particles based on molecular dynamics simulations, C Zhang and ZC Zhang and LX Bu and Y Yang and W Xiong and YS Wang, PARTICUOLOGY, 77, 128-135 (2023). (DOI: 10.1016/j.partic.2022.09.005) (abstract)
Sorption in C-S-H at the molecular level: Disjoining pressures, effective interactions, hysteresis, and cavitation, F Masara and T Honorio and F Benboudjema, CEMENT AND CONCRETE RESEARCH, 164, 107047 (2023). (DOI: 10.1016/j.cemconres.2022.107047) (abstract)
The role of native oxide on the mechanical behavior of silicon nanowires, SZ Pakzad and MN Esfahani and BE Alaca, MATERIALS TODAY COMMUNICATIONS, 34, 105002 (2023). (DOI: 10.1016/j.mtcomm.2022.105002) (abstract)
Interfacial damage of bilayer graphene under shear deformation: Theory, experiment, and simulation, QC Ren and JL Liu and CH Zhu and W Qiu and JH Zhao and HT Wang and P Zhao, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 171, 105154 (2023). (DOI: 10.1016/j.jmps.2022.105154) (abstract)
Capturing experimental properties in computationally efficient faceted titania nanoparticle models, GM Repa and LA Fredin, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 123, e27062 (2023). (DOI: 10.1002/qua.27062) (abstract)
High-Throughput Screening of Aperiodic Superlattices Based on Atomistic Simulation-Informed Effective Medium Theory and Genetic Algorithm, SC Lin and YX Liu and ZL Cai and CY Zhao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 202, 123694 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123694) (abstract)
Frictionless nanohighways on crystalline surfaces, E Panizon and A Silva and X Cao and J Wang and C Bechinger and A Vanossi and E Tosatti and N Manini, NANOSCALE, 15, 1299-1316 (2023). (DOI: 10.1039/d2nr04532j) (abstract)
The Chromatin Regulator HMGA1a Undergoes Phase Separation in the Nucleus, HJ Zhu and M Narita and JA Joseph and G Krainer and WE Arter and I Olan and KL Saar and N Ermann and JR Espinosa and Y Shen and MA Kuri and RZ Qi and TJ Welsh and R Collepardo-Guevara and M Narita and TPJ Knowles, CHEMBIOCHEM, 24 (2023). (DOI: 10.1002/cbic.202200450) (abstract)
Deposition characteristics of CoCrFeMnNi high-entropy alloys thin film via simulation, V Nguyen and VTT Nhu and XT Vo, JOURNAL OF CRYSTAL GROWTH, 603, 127004 (2023). (DOI: 10.1016/j.jcrysgro.2022.127004) (abstract)
A general theory for the bending of multilayer van der Waals materials, ZC Huang and ZZ He and YB Zhu and HA Wu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 171, 105144 (2023). (DOI: 10.1016/j.jmps.2022.105144) (abstract)
Structures, thermodynamics and dynamics of topological defects in Gay- Berne nematic liquid crystals, YL Huang and WQ Wang and JK Whitmer and R Zhang, SOFT MATTER, 19, 483-496 (2023). (DOI: 10.1039/d2sm01178f) (abstract)
Interaction between an edge dislocation and faceted voids in body- centered cubic Fe, K Yabuuchi and T Suzudo, JOURNAL OF NUCLEAR MATERIALS, 574, 154161 (2023). (DOI: 10.1016/j.jnucmat.2022.154161) (abstract)
Effect of porosity on shock propagation behaviour of single crystal aluminium: A molecular dynamics investigation, A Sharma and DK Dubey, MECHANICS OF MATERIALS, 177, 104535 (2023). (DOI: 10.1016/j.mechmat.2022.104535) (abstract)
Finite element method-discrete element method bridging coupling for the modeling of gouge, M Voisin-Leprince and J Garcia-Suarez and G Anciaux and JF Molinari, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 124, 1474-1488 (2023). (DOI: 10.1002/nme.7171) (abstract)
Zn substituted hydroxide/oxyhydroxide heterostructure activates proton conduction, HG Fan and JY Song and LC Bai and YP Wang and YC Jin and S Liu and XH Xie and WS Zheng and W Liu, ENERGY STORAGE MATERIALS, 55, 84-93 (2023). (DOI: 10.1016/j.ensm.2022.11.047) (abstract)
On the deformation mechanism of 6H-SiC under the nanogrinding of multiple abrasive grains, ZH Wu and LC Zhang and SY Yang, TRIBOLOGY INTERNATIONAL, 179, 108119 (2023). (DOI: 10.1016/j.triboint.2022.108119) (abstract)
Ceramic nanoparticles enhancement of latent heat thermal energy storage properties for LiNO3/NaCl: Evaluation from material to system level, QY Luo and XL Liu and Q Xu and Y Tian and HC Yao and JG Wang and SS Lv and CZ Dang and YM Xuan, APPLIED ENERGY, 331, 120418 (2023). (DOI: 10.1016/j.apenergy.2022.120418) (abstract)
Molecular dynamics based kinetic Monte Carlo simulation for accelerated diffusion, JP Tavenner and MI Mendelev and JW Lawson, COMPUTATIONAL MATERIALS SCIENCE, 218, 111929 (2023). (DOI: 10.1016/j.commatsci.2022.111929) (abstract)
Grain and twin boundaries dependent mechanical behavior of FeCoCrNiCu high-entropy alloy, DQ Doan and AS Tran and NC Vu, MATERIALS TODAY COMMUNICATIONS, 34, 104975 (2023). (DOI: 10.1016/j.mtcomm.2022.104975) (abstract)
Investigation of dynamic impact responses of layered polymer-graphene nanocomposite films using coarse-grained molecular dynamics simulations, ZK Yang and CC Chiang and ZX Meng, CARBON, 203, 202-210 (2023). (DOI: 10.1016/j.carbon.2022.11.015) (abstract)
Applying the Born-Mayer model to describe the physicochemical properties of FLiNaK ternary melt, DO Zakiryanov, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1219, 113951 (2023). (DOI: 10.1016/j.comptc.2022.113951) (abstract)
Fast evaporation of ultra-thin pure and saline water film through functionalized holey graphene membrane, ZY Liu and ZY Liu and RK Liu, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 140, 106542 (2023). (DOI: 10.1016/j.icheatmasstransfer.2022.106542) (abstract)
Electropumping of water in nanochannels using non-uniform electric fields, YX Xu and JB Xu and HZ Liu and C Yang, CHEMICAL ENGINEERING SCIENCE, 267, 118325 (2023). (DOI: 10.1016/j.ces.2022.118325) (abstract)
Atomistic insights into the heat conductance across the interfaces between erythritol and different metals: A non-equilibrium molecular dynamics study, B Feng and J Liu and Y Zeng and LW Fan, CASE STUDIES IN THERMAL ENGINEERING, 41, 102599 (2023). (DOI: 10.1016/j.csite.2022.102599) (abstract)
High stretchable dynamics of N-graphdiyne nanosheets through tensile loading, M Mirakhory and MM Khatibi and S Sadeghzadeh and SM Mortazavi, DIAMOND AND RELATED MATERIALS, 131, 109543 (2023). (DOI: 10.1016/j.diamond.2022.109543) (abstract)
Research on the effect of cutting parameters on the machinability of polycrystalline Fe-Cr-W alloy by molecular dynamics simulation, TW Zhou and QT Wu and JW Che and ZZ Wang and GF Zhao and H Wu and B Guo, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART B-JOURNAL OF ENGINEERING MANUFACTURE, 237, 2313-2324 (2023). (DOI: 10.1177/09544054221138903) (abstract)
Effect of Al2O3 addition on the thermal expansion of sodium alkaline-earth silicate glasses: A molecular dynamics study, S Urata and R Kado, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 1809-1822 (2023). (DOI: 10.1111/jace.18897) (abstract)
Evolution of fatigue mechanical properties and micro defects in nickel- based single crystal superalloys: A molecular dynamics research, P Zhang and LF Zhang and Q Zhu and G Chen and CJ Wang and GH Fan and HY Qin and Q Tian and B Gan, MATERIALS TODAY COMMUNICATIONS, 34, 105044 (2023). (DOI: 10.1016/j.mtcomm.2022.105044) (abstract)
An Inorganic-Dominate Molecular Diluent Enables Safe Localized High Concentration Electrolyte for High-Voltage Lithium-Metal Batteries, QQ Liu and Y Liu and ZR Chen and Q Ma and YR Hong and JH Wang and YF Xu and W Zhao and ZK Hu and X Hong and JW Wang and XL Fan and HB Wu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202209725) (abstract)
Probing the crystal structure and dislocation evolution in single crystal Al0.3CoCrFeNi high-entropy alloy under nanoindentation, Q Wang and B Wang and WF Yuan and B Gu, MATERIALS TODAY COMMUNICATIONS, 34, 104983 (2023). (DOI: 10.1016/j.mtcomm.2022.104983) (abstract)
Compositional undulation induced strain hardening and delocalization in multi-principal element alloys, JQ Zhu and LG Sun and DF Li and LL Zhu and XQ He, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 241, 107931 (2023). (DOI: 10.1016/j.ijmecsci.2022.107931) (abstract)
Electronic effects on the radiation damage in high-entropy alloys, OK Orhan and M Hendy and M Ponga, ACTA MATERIALIA, 244, 118511 (2023). (DOI: 10.1016/j.actamat.2022.118511) (abstract)
Snoek-Dominated Internal Friction Response in bcc Steel: Relating Experiments With a Multi-scale Atomistic Computational Framework, S Manda and S Kumar and K Pal and AR Bhattacharyya and AS Panwar and I Samajdar, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 54, 562-576 (2023). (DOI: 10.1007/s11661-022-06899-5) (abstract)
Osmotic Contribution of Synthesized Betaine by Choline Dehydrogenase Using In Vivo and In Vitro Models of Post-traumatic Syringomyelia, DD Pukale and D Lazarenko and SR Aryal and F Khabaz and LP Shriver and ND Leipzig, CELLULAR AND MOLECULAR BIOENGINEERING, 16, 41-54 (2023). (DOI: 10.1007/s12195-022-00749-5) (abstract)
Evaluating PAA/PVA thermal crosslinking process during the preparation of in-situ high-drug loading amorphous solid dispersions, A Kapourani and K Chachlioutaki and EG Andriotis and DG Fatouros and P Barmpalexis, JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY, 79, 104030 (2023). (DOI: 10.1016/j.jddst.2022.104030) (abstract)
The effect of enclosed water-ice pockets on porous silica cluster collisions, R Alfaridzi and ML Nietiadi and HM Urbassek and Y Rosandi, ICARUS, 391, 115352 (2023). (DOI: 10.1016/j.icarus.2022.115352) (abstract)
Computational determination of a primary diffusion mode in γ U-10Mo under irradiation, G Park and B Beeler and MA Okuniewski, JOURNAL OF NUCLEAR MATERIALS, 574, 154137 (2023). (DOI: 10.1016/j.jnucmat.2022.154137) (abstract)
Predicting dislocation density in martensite ab-initio, P Andric and SE Restrepo and F Maresca, ACTA MATERIALIA, 243, 118500 (2023). (DOI: 10.1016/j.actamat.2022.118500) (abstract)
The viscosity of liquid ethene: Measurement and molecular dynamic simulation, SA Sun and Z Yang and BW Sheng and YX Wang and YX Zhao and XQ Dong and MQ Gong, JOURNAL OF CHEMICAL THERMODYNAMICS, 178, 106957 (2023). (DOI: 10.1016/j.jct.2022.106957) (abstract)
Opening twisted polymer chains for simultaneously high printability and battery fast-charge, Y Wang and JL He and DX Cao and E Cakmak and XH Zhao and QL Wu and YY Zhao and HZ Ren and X Sun and Y Li and HL Zhu, ENERGY STORAGE MATERIALS, 55, 42-54 (2023). (DOI: 10.1016/j.ensm.2022.11.025) (abstract)
Shear-coupling of graphene grain boundaries: Elementary mechanisms, effects of topology, and role of buckling, E Annevelink and B Xu and HT Johnson and E Ertekin, ACTA MATERIALIA, 244, 118488 (2023). (DOI: 10.1016/j.actamat.2022.118488) (abstract)
Variable thermal transport in black, blue, and violet phosphorene from extensive atomistic simulations with a neuroevolution potential, PH Ying and T Liang and K Xu and JB Xu and ZY Fan and T Ala-Nissila and Z Zhong, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 202, 123681 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123681) (abstract)
Melting mechanisms of Pt-based multimetallic spherical nanoparticles by molecular dynamics simulation, CY Cheng and YY Guo and YM Zou and AJ Ong and AIY Tok and SZ Li, RARE METALS, 42, 406-417 (2023). (DOI: 10.1007/s12598-022-02160-5) (abstract)
Regulation of the electric double-layer capacitance of MoS2/ionic liquid by carbon modification, ZS Weng and JB Zhu and LH Lu and Y Ma and JB Cai, JOURNAL OF APPLIED ELECTROCHEMISTRY, 53, 689-703 (2023). (DOI: 10.1007/s10800-022-01802-x) (abstract)
Simultaneous strengthening effect of local chemical ordering and twin boundary on the medium entropy alloy CoCrNi, YZ Xi and XF Yang and XL Yin and XX Liu and XC Zhang and H Chen, JOURNAL OF ALLOYS AND COMPOUNDS, 935, 168093 (2023). (DOI: 10.1016/j.jallcom.2022.168093) (abstract)
Effects of minimum uncut chip thickness on tungsten nano-cutting mechanism, ZG Dong and H Wang and YN Qi and XG Guo and RK Kang and Y Bao, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 237, 107790 (2023). (DOI: 10.1016/j.ijmecsci.2022.107790) (abstract)
Graphyne-type nano-metamaterials: A comprehensive molecular dynamics simulation, A Narjabadifam and MMS Fakhrabadi, DIAMOND AND RELATED MATERIALS, 131, 109572 (2023). (DOI: 10.1016/j.diamond.2022.109572) (abstract)
Peridynamics methodology for elasto-viscoplastic ductile fracture, J Zhang and QS Yang and X Liu, ENGINEERING FRACTURE MECHANICS, 277, 108939 (2023). (DOI: 10.1016/j.engfracmech.2022.108939) (abstract)
Atomic structures of grain boundaries for Si and Ge: A simulated annealing method with artificial-neural-network interatomic potentials, T Yokoi and H Kato and Y Oshima and K Matsunaga, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 173, 111114 (2023). (DOI: 10.1016/j.jpcs.2022.111114) (abstract)
A machine learning-based atomistic-continuum multiscale technique for modeling the mechanical behavior of Ni3Al, AR Khoei and M Kianezhad, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 239, 107858 (2023). (DOI: 10.1016/j.ijmecsci.2022.107858) (abstract)
Boiling heat transfer of CO2/lubricant on structured surfaces using molecular dynamics simulations, XQ Deng and XX Xu and X Song and QB Li and C Liu, APPLIED THERMAL ENGINEERING, 219, 119682 (2023). (DOI: 10.1016/j.applthermaleng.2022.119682) (abstract)
Thermal and stress impacts on vacancy diffusion through atomistic simulations, B Dong and Y Fu and HF Zhan and CF Lü, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 240, 107944 (2023). (DOI: 10.1016/j.ijmecsci.2022.107944) (abstract)
A molecular dynamics investigation of the atomic structural behavior of the interaction between amyloid beta protein and Aspirin within an aqueous nanodomain, QH Le and S Heydaripour and B Farhadi and RF Rashid and M Inc, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 146, 851-858 (2023). (DOI: 10.1016/j.enganabound.2022.11.018) (abstract)
Role of wettability contrast on nanoscale condensation over hybrid wetting surface with gradient and patterned wetting configuration at various philic-phobic content, S Paul and D Chakraborty and SJ Esha and MN Hasan, SURFACES AND INTERFACES, 36, 102417 (2023). (DOI: 10.1016/j.surfin.2022.102417) (abstract)
The impact of structural units on the dislocation nucleation of bi- crystal copper grain boundary, K Wang and YS Xu and WG Zhang and JQ Xu, COMPUTATIONAL MATERIALS SCIENCE, 218, 111900 (2023). (DOI: 10.1016/j.commatsci.2022.111900) (abstract)
Coupling Effects of Electrostatic Interactions and Salt Concentration Gradient in Polymer Translocation through a Nanopore: A Coarse-Grained Molecular Dynamics Simulations Study, A Dabhade and A Chauhan and S Chaudhury, CHEMPHYSCHEM, 24 (2023). (DOI: 10.1002/cphc.202200666) (abstract)
Monitoring interactions through molecular dynamics simulations: effect of calcium carbonate on the mechanical properties of cellulose composites, CS Ezquerro and M Laspalas and JMG Aznar and CC Minana, CELLULOSE, 30, 705-726 (2023). (DOI: 10.1007/s10570-022-04902-1) (abstract)
Grain boundary segregation-induced strengthening-weakening transition and its ideal maximum strength in nanopolycrystalline FeNiCrCoCu high- entropy alloys, TW He and YM Qi and YZ Ji and ML Feng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 238, 107828 (2023). (DOI: 10.1016/j.ijmecsci.2022.107828) (abstract)
Assembly of polyelectrolyte star block copolymers at the oil-water interface, JMY Carrillo and Z Chen and UI Premadasa and C Steinmetz and EB Coughlin and B Doughty and TP Russell and BG Sumpter, NANOSCALE, 15, 1042-1052 (2023). (DOI: 10.1039/d2nr05113c) (abstract)
Molecular dynamics simulations of tensile response for FeNiCrCoCu high- entropy alloy with voids, TH Gao and H Song and B Wang and Y Gao and YT Liu and Q Xie and Q Chen and QQ Xiao and YC Liang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 237, 107800 (2023). (DOI: 10.1016/j.ijmecsci.2022.107800) (abstract)
Molecular dynamics simulation of bubble growth under surface of tungsten under helium irradiation, S Xu and XF Fan and CZ Gu and YF Shi and DJ Singh and WT Zheng, JOURNAL OF NUCLEAR MATERIALS, 573, 154154 (2023). (DOI: 10.1016/j.jnucmat.2022.154154) (abstract)
Accelerating simulated annealing of glassy materials with data assimilation, Y Zhao and R Sato and S Tsuneyuki, JOURNAL OF NON- CRYSTALLINE SOLIDS, 600, 122028 (2023). (DOI: 10.1016/j.jnoncrysol.2022.122028) (abstract)
Interphase mechanical behaviors of nickel/yttria-stabilized zirconia cermets: A study by nanoindentation and molecular dynamics simulations, JL Zhou and DF Li and J Zhang and Z Zhong, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 237, 107791 (2023). (DOI: 10.1016/j.ijmecsci.2022.107791) (abstract)
Phase transition in shock compressed high-entropy alloy FeNiCrCoCu, HC Xie and ZC Ma and W Zhang and HW Zhao and LQ Ren, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 238, 107855 (2023). (DOI: 10.1016/j.ijmecsci.2022.107855) (abstract)
Hyperthermal erosion of thermal protection nanocomposites under atomic oxygen and N2 bombardment, I Jeon and S Lee and S Yang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 240, 107910 (2023). (DOI: 10.1016/j.ijmecsci.2022.107910) (abstract)
A novel two-dimensional C36 fullerene network; an isotropic, auxetic semiconductor with low thermal conductivity and remarkable stiffness, B Mortazavi and F Shojaei and X Zhuang, MATERIALS TODAY NANO, 21, 100280 (2023). (DOI: 10.1016/j.mtnano.2022.100280) (abstract)
Solid-solution and precipitation softening effects in defect-free faceted Nickel-Iron nanoparticles, A Sharma and O Mendelsohn and A Bisht and J Michler and RK Koju and Y Mishin and E Rabkin, ACTA MATERIALIA, 243, 118527 (2023). (DOI: 10.1016/j.actamat.2022.118527) (abstract)
A reactive molecular dynamics study of thermal pyrolysis behavior and mechanisms of lignin during the hydrothermal process: The function of the water molecules, CH Jiang and W Liang and KJ Li and M Barati and A Conejo and PM Guo and A Danaei and Z Liang and YS Bu and JL Zhang, BIORESOURCE TECHNOLOGY, 368, 128338 (2023). (DOI: 10.1016/j.biortech.2022.128338) (abstract)
Wettability of siloxane surfaces assessed by molecular dynamics, contact angle determination, and X-ray photoelectron spectroscopy, D Tunega and R Solc and P Grancic and MH Gerzabek and MO Goebel and G Guggenberger and J Bachmann and SK Woche, APPLIED SURFACE SCIENCE, 611, 155680 (2023). (DOI: 10.1016/j.apsusc.2022.155680) (abstract)
Dimensional Control of Highly Anisotropic and Transparent Conductive Coordination Polymers for Solution-Processable Large-Scale 2D Sheets, BL Suh and G Kang and SM Yoon and SHY Cho and MW Moon and YM Sung and MS Kim and K Hur, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202206980) (abstract)
Bioinspired Impact-Resistant and Self-Monitoring Nanofibrous Composites, ZB Zhang and ZZ He and XF Pan and HL Gao and SM Chen and YB Zhu and SS Cao and CY Zhao and S Wu and XL Gong and HA Wu and SH Yu, SMALL, 19 (2023). (DOI: 10.1002/smll.202205219) (abstract)
Phase transformation mediated anomalous plasticity of titanium under severe loading conditions, TQ Li and HX Zong, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 237, 107799 (2023). (DOI: 10.1016/j.ijmecsci.2022.107799) (abstract)
Building efficient interfacial property with graphene heterogeneous interface, HY Yang and YQ Tang and P Yang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 237, 107782 (2023). (DOI: 10.1016/j.ijmecsci.2022.107782) (abstract)
Tuning thermal transport across monolayer MoS2/Si heterostructure via substrate nanogrooving, WX Liu and XA Huang and YA Yue, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 201, 123673 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123673) (abstract)
Active control of friction realized by vibrational excitation: Numerical simulation based on the Prandtl-Tomlinson model and molecular dynamics, X Ma and XF Tan and D Guo and SZ Wen, FRICTION, 11, 1225-1238 (2023). (DOI: 10.1007/s40544-022-0651-4) (abstract)
Pullout Strength of Triply Periodic Minimal Surface-Structured Bone Implants, YY Tsai and SW Chang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 237, 107795 (2023). (DOI: 10.1016/j.ijmecsci.2022.107795) (abstract)
Atomistic investigation of modulating structural heterogeneities to achieve strength-ductility synergy in metallic glasses, D Ouyang and L Zhao and N Li and J Pan and L Liu and KC Chan, COMPUTATIONAL MATERIALS SCIENCE, 217, 111918 (2023). (DOI: 10.1016/j.commatsci.2022.111918) (abstract)
Molecular dynamics simulation on creep-ratcheting behavior of columnar nanocrystalline aluminum, PN Babu and S Pal, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 118, 108376 (2023). (DOI: 10.1016/j.jmgm.2022.108376) (abstract)
A generalizable, uncertainty-aware neural network potential for GeSbTe with Monte Carlo dropout, SH Lee and V Olevano and B Sklénard, SOLID- STATE ELECTRONICS, 199, 108508 (2023). (DOI: 10.1016/j.sse.2022.108508) (abstract)
Impingement and mixing between two shear-thinning droplets on the solid surface, ZQ Li and GA Yi and ZQ Cai and ZM Gao, CHEMICAL ENGINEERING SCIENCE, 266, 118293 (2023). (DOI: 10.1016/j.ces.2022.118293) (abstract)
Microstructure and thermal properties of NaCl-ZnCl2 molten salt by molecular dynamics simulation and experiment, J Ding and FC Gong and SF Yang and WL Wang and SL Liu and JF Lu, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 250, 112108 (2023). (DOI: 10.1016/j.solmat.2022.112108) (abstract)
Molecular dynamic study on modulating the interfacial thermal conductivity of carbon fiber/epoxy interfaces, A Chauhan and PK Agnihotri and S Basu, COMPUTATIONAL MATERIALS SCIENCE, 217, 111914 (2023). (DOI: 10.1016/j.commatsci.2022.111914) (abstract)
Influence of initial tensile stress on mechanical properties of calcium silicate hydrate under various strain rates by molecular dynamics simulation, YZ Liang and JK Zhou, CHEMICAL PHYSICS LETTERS, 810, 140184 (2023). (DOI: 10.1016/j.cplett.2022.140184) (abstract)
Ultra-fast amorphization of crystalline alloys by ultrasonic vibrations, LY Li and GJ Lyu and HZ Li and CT Fan and WX Wen and HJ Lin and B Huang and S Sohrabi and S Ren and X Liang and YJ Wang and J Ma and WH Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 142, 76-88 (2023). (DOI: 10.1016/j.jmst.2022.09.028) (abstract)
Effect of seawater on the morphology, structure, and properties of synthetic ettringite, YM Cai and Y Tao and DX Xuan and YJ Sun and CS Poon, CEMENT AND CONCRETE RESEARCH, 163, 107034 (2023). (DOI: 10.1016/j.cemconres.2022.107034) (abstract)
Unconventional dislocation starvation behavior of medium-entropy alloy single crystal pillars containing pre-existing dislocations, LL Wang and B Liu and JQ Zhou and Y Cao and F Zhang and YH Zhao, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 142, 60-75 (2023). (DOI: 10.1016/j.jmst.2022.07.065) (abstract)
Mechanical properties and microstructural evolution of FeNiCrCoCux high-entropy alloys: A molecular dynamics simulation, Y Cao and JF Liu and SA Zhou and Y Xu, SOLID STATE COMMUNICATIONS, 359, 115011 (2023). (DOI: 10.1016/j.ssc.2022.115011) (abstract)
Pressure-driven anomalous thermal transport behaviors in gallium arsenide, ZY Zhang and XH Fan and J Zhu and KP Yuan and J Zhou and DW Tang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 142, 89-97 (2023). (DOI: 10.1016/j.jmst.2022.10.009) (abstract)
Role of collector polarity and size on the low-rank fine coal flotation, B Saha and AS Patra and A Das and A Basu and AK Mukherjee, INTERNATIONAL JOURNAL OF COAL PREPARATION AND UTILIZATION, 43, 203-216 (2023). (DOI: 10.1080/19392699.2022.2146103) (abstract)
The role of phonon anharmonicity on the structural stability and phonon heat transport of CrFeCoNiCux high-entropy alloys at finite temperatures, C Cheng and SY Ma and SQ Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 935, 168003 (2023). (DOI: 10.1016/j.jallcom.2022.168003) (abstract)
Simulated Pressure-temperature Carbon Structure Map obtained through uniaxial compression of Bulk C60, YF Zhao and C Qian and V Gladkikh and F Ding, CARBON, 202, 554-560 (2023). (DOI: 10.1016/j.carbon.2022.11.007) (abstract)
Formation mechanism of hierarchical twins in the CoCrNi medium entropy alloy, DP Hua and XR Liu and W Wang and Q Zhou and QS Xia and S Li and JQ Shi and HF Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 140, 19-32 (2023). (DOI: 10.1016/j.jmst.2022.08.033) (abstract)
Helium bubble growth in tungsten nanotendrils, YZ He and ZC Yang, JOURNAL OF NUCLEAR MATERIALS, 573, 154145 (2023). (DOI: 10.1016/j.jnucmat.2022.154145) (abstract)
Effect of hydrophobic groups on adsorption of arginine-based amino acids to solid surfaces in water, A Fukushima and M Hirano and R Sato, STRUCTURAL CHEMISTRY, 34, 1699-1705 (2023). (DOI: 10.1007/s11224-022-02090-z) (abstract)
Optimization of parallel implementation of UNRES package for coarse- grained simulations to treat large proteins, AK Sieradzan and J Sans- Duñó and EA Lubecka and C Czaplewski and AG Lipska and KM Ocetkiewicz and J Proficz and P Czarnul and H Krawczyk and A Liwo and H Leszczyfiski, JOURNAL OF COMPUTATIONAL CHEMISTRY, 44, 602-625 (2023). (DOI: 10.1002/jcc.27026) (abstract)
Surface enrichment structures in a binary polymer system with different stiffnesses confined in slits, WT Zhu and WP Cao, COLLOID AND POLYMER SCIENCE, 301, 31-39 (2023). (DOI: 10.1007/s00396-022-05041-6) (abstract)
Rejuvenation behavior of Cu-Zr-Al metallic glass under different thermal treatment: Experiments and simulation, MZ Wang and SL Lü and SS Wu and W Guo, JOURNAL OF ALLOYS AND COMPOUNDS, 934, 168058 (2023). (DOI: 10.1016/j.jallcom.2022.168058) (abstract)
Mechanical properties of Janus MoSSeNTs: A molecular dynamics simulation study, ZQ Guo and XB Li and MQ Wang and CZ Cheng, MECHANICS OF MATERIALS, 176, 104507 (2023). (DOI: 10.1016/j.mechmat.2022.104507) (abstract)
Different forms of silicon nanotubes and their interactions with DNA nucleotides: A molecular dynamics study, N Anbarloui and E Nadimi, PHYSICA B-CONDENSED MATTER, 649, 414491 (2023). (DOI: 10.1016/j.physb.2022.414491) (abstract)
Computing the solid-liquid interfacial free energy and anisotropy of the Al-Mg system using a MEAM potential with atomistic simulations, D Dolce and A Swamy and J Hoyt and P Choudhury, COMPUTATIONAL MATERIALS SCIENCE, 217, 111901 (2023). (DOI: 10.1016/j.commatsci.2022.111901) (abstract)
Molecular dynamics analysis of water flow through a multiply connected carbon nanotube channel, E Papadopoulou and GW Kim and P Koumoutsakos and G Kim, CURRENT APPLIED PHYSICS, 45, 64-71 (2023). (DOI: 10.1016/j.cap.2022.11.003) (abstract)
Brine Refrigerants for Low-cost, Safe Aqueous Supercapacitors with Ultra-long Stable Operation at Low Temperatures, CL You and WB Wu and WS Yuan and P Han and QY Zhang and X Chen and XH Yuan and LL Liu and JL Ye and LJ Fu and YP Wu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202208206) (abstract)
Understanding mechanisms of pyridine oxidation with ozone addition via reactive force field molecular dynamics simulations, ZZ Bai and XZ Jiang and KH Luo, CHEMICAL ENGINEERING SCIENCE, 266, 118290 (2023). (DOI: 10.1016/j.ces.2022.118290) (abstract)
Effect of different manufacturing methods on polyamide reverse-osmosis membranes for desalination: Insights from molecular dynamics simulations, Y Li and JL He and JR McCutcheon, DESALINATION, 547, 116204 (2023). (DOI: 10.1016/j.desal.2022.116204) (abstract)
Molecular geometry effect on gas transport through nanochannels: Beyond Knudsen theory, JH Qian and H Wu and FC Wang, APPLIED SURFACE SCIENCE, 611, 156613 (2023). (DOI: 10.1016/j.apsusc.2022.155613) (abstract)
Transport of Water Contaminated with Various Ions Through Nanoporous Graphene: A Molecular Dynamics Simulation, M Rahiminejad and V Mortazavi and A Moosavi and A Nouri-Borujerdi, TRANSPORT IN POROUS MEDIA, 146, 537-557 (2023). (DOI: 10.1007/s11242-022-01870-9) (abstract)
Atomistic modeling of tensile deformation and fracture of carbon fibers: Nanoscale stress redistribution, effect of local structural characteristics and nanovoids, M He and MI Arefev and K Joshi and LV Zhigilei, CARBON, 202, 528-546 (2023). (DOI: 10.1016/j.carbon.2022.10.092) (abstract)
Ferroelectric response to interlayer shifting and rotations in trilayer hexagonal Boron Nitride, EA Cortés and JM Florez and ES Morell, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 173, 111086 (2023). (DOI: 10.1016/j.jpcs.2022.111086) (abstract)
A low-temperature prismatic slip instability in Mg understood using machine learning potentials, X Liu and MR Niazi and T Liu and BL Yin and WA Curtin, ACTA MATERIALIA, 243, 118490 (2023). (DOI: 10.1016/j.actamat.2022.118490) (abstract)
Mixed alkaline earth effect on the structure and elastic modulus of CaO-MgO-Al2O3-SiO2 glasses: A molecular dynamics simulation, GX Gu and X Liu and LL Zhang and XT Wang and WX Wu and Y Cao and Y Qu and XJ Chen and YL Yue and JF Kang, JOURNAL OF NON- CRYSTALLINE SOLIDS, 600, 122027 (2023). (DOI: 10.1016/j.jnoncrysol.2022.122027) (abstract)
An atomistic modeling framework for valence change memory cells, M Kaniselvan and M Luisier and M Mladenovic, SOLID-STATE ELECTRONICS, 199, 108506 (2023). (DOI: 10.1016/j.sse.2022.108506) (abstract)
Combined experimental and molecular dynamic simulation study on low pressure solubility of CO2 in Thymol- Decanol based hydrophobic deep eutectic solvent and its binary mixtures with ethylene glycol, AR Harifi-Mood and M Sarafrazi and H Akbarzadeh and M Alinejad, SEPARATION AND PURIFICATION TECHNOLOGY, 306, 122575 (2023). (DOI: 10.1016/j.seppur.2022.122575) (abstract)
Lithium ion battery electrode manufacturing model accounting for 3D realistic shapes of active material particles, JH Xu and AC Ngandjong and CY Liu and FM Zanotto and O Arcelus and A Demortière and AA Franco, JOURNAL OF POWER SOURCES, 554, 232294 (2023). (DOI: 10.1016/j.jpowsour.2022.232294) (abstract)
Revisiting the structure, interaction, and dynamical property of ionic liquid from the deep learning force field, YL Ling and K Li and M Wang and JF Lu and CL Wang and YL Wang and HY He, JOURNAL OF POWER SOURCES, 555, 232350 (2023). (DOI: 10.1016/j.jpowsour.2022.232350) (abstract)
Dynamic lattice distortion in metallic nanocrystals, A Leonardi and M Leoni, ACTA MATERIALIA, 243, 118491 (2023). (DOI: 10.1016/j.actamat.2022.118491) (abstract)
Influence from connection of atomic clusters on the second peak splitting of pair distribution function in metallic glasses, F Li and JQ Zhang and XY Xu and H Wang and L Feng and H Chang, JOURNAL OF NON- CRYSTALLINE SOLIDS, 600, 122021 (2023). (DOI: 10.1016/j.jnoncrysol.2022.122021) (abstract)
Microstates and defects of incoherent S3 111 twin boundaries in aluminum, S Ahmad and T Brink and CH Liebscher and G Dehm, ACTA MATERIALIA, 243, 118499 (2023). (DOI: 10.1016/j.actamat.2022.118499) (abstract)
On the reliability of using reverse Monte Carlo simulations to construct the atomic structure model of metallic glasses, C Liu and Z Zhang and J Ding and E Ma, SCRIPTA MATERIALIA, 225, 115159 (2023). (DOI: 10.1016/j.scriptamat.2022.115159) (abstract)
How homogeneous and biphasic membranes contribute to the gas transfer: A molecular dynamics simulation study, TM Fang and CL Wei and XS Meng and GH Zhou and XM Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 201, 123644 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123644) (abstract)
Friction dependence on the textured structure of an amorphous carbon surface: A reactive molecular dynamics study, NZ Du and CA Feng and K Chen and JH Qiao and DK Zhang and XW Li, APPLIED SURFACE SCIENCE, 610, 155584 (2023). (DOI: 10.1016/j.apsusc.2022.155584) (abstract)
Helium bubbles diffusion in aluminum: Influence of gas pressure, A Antropov and V Stegailov, JOURNAL OF NUCLEAR MATERIALS, 573, 154123 (2023). (DOI: 10.1016/j.jnucmat.2022.154123) (abstract)
The bonding of H in Zr under strain, J Smutna and MR Wenman and AP Horsfield and PA Burr, JOURNAL OF NUCLEAR MATERIALS, 573, 154124 (2023). (DOI: 10.1016/j.jnucmat.2022.154124) (abstract)
Predicting char yield of high-temperature resins, JR Gissinger and SR Zavada and JG Smith and J Kemppainen and I Gallegos and GM Odegard and EJ Siochi and KE Wise, CARBON, 202, 336-347 (2023). (DOI: 10.1016/j.carbon.2022.11.002) (abstract)
Molecular dynamics simulation of the interaction of food proteins with small molecules, X Hu and Z Zeng and J Zhang and D Wu and H Li and F Geng, FOOD CHEMISTRY, 405, 134824 (2023). (DOI: 10.1016/j.foodchem.2022.134824) (abstract)
Aligned multi-walled carbon nanotube-embodied hydrogel via low magnetic field: A strategy for engineering aligned injectable scaffolds, M Saranya and JT Koivisto and ACM Carvalho and F Sato and A Lassenberger and L Porcar and B Muchharla and S Talapatra and BH McDonagh and L Janssen and O Pitkanen and M Kellomaki and K Kordas and GS Lorite, COMPOSITES PART B-ENGINEERING, 248, 110398 (2023). (DOI: 10.1016/j.compositesb.2022.110398) (abstract)
Experimental and molecular dynamics studies on the consolidation of Hong Kong marine deposits under heating and vacuum preloading, ZJ Chen and WQ Feng and A Li and KYM Al-Zaoari and JH Yin, ACTA GEOTECHNICA, 18, 2569-2583 (2023). (DOI: 10.1007/s11440-022-01735-x) (abstract)
Ion rejection performances of functionalized porous graphene nanomembranes for wastewater purification: A molecular dynamics simulation study, E Tabasi and N Vafa and B Firoozabadi and A Salmankhani and S Nouranian and S Habibzadeh and AH Mashhadzadeh and C Spitas and MR Saeb, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 656, 130492 (2023). (DOI: 10.1016/j.colsurfa.2022.130492) (abstract)
Exploration of V-Cr-Fe-Co-Ni high-entropy alloys with high yield strength: A combination of machine learning and molecular dynamics simulation, L Chen and A Jarlöv and HL Seet and MLS Nai and YF Li and K Zhou, COMPUTATIONAL MATERIALS SCIENCE, 217, 111888 (2023). (DOI: 10.1016/j.commatsci.2022.111888) (abstract)
The Mechanism of Li Deposition on the Cu Substrates in the Anode-Free Li Metal Batteries, GM Lai and JY Jiao and C Fang and Y Jiang and LY Sheng and B Xu and CY Ouyang and JX Zheng, SMALL, 19 (2023). (DOI: 10.1002/smll.202205416) (abstract)
Signatures of anharmonic phonon transport in ultrahigh thermal conductance across atomically sharp metal/semiconductor interface, YX Xu and HZ Fan and ZG Li and YG Zhou, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 201, 123628 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123628) (abstract)
A granular energy-controlled boundary condition for discrete element simulations of granular flows on erodible surfaces, CQ Zhu and Y Huang and J Sun, COMPUTERS AND GEOTECHNICS, 154, 105115 (2023). (DOI: 10.1016/j.compgeo.2022.105115) (abstract)
Relaxation dynamics in amorphous alloys under asymmetric cyclic shear deformation, PK Jana and NV Priezjev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 600, 121996 (2023). (DOI: 10.1016/j.jnoncrysol.2022.121996) (abstract)
Atomistically-informed continuum modeling and isogeometric analysis of 2D materials over holey substrates, MK Choi and M Pasetto and ZX Shen and EB Tadmor and D Kamensky, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 170, 105100 (2023). (DOI: 10.1016/j.jmps.2022.105100) (abstract)
Removal of SiC at atomic and close-to-atomic scale by nanosecond ultraviolet laser, HJ An and JS Wang and FZ Fang, OPTICS AND LASER TECHNOLOGY, 158, 108863 (2023). (DOI: 10.1016/j.optlastec.2022.108863) (abstract)
A comprehensive methodology to study double emulsion stability, N Leister and V Götz and SJ Bachmann and S Nachtigall and S Hosseinpour and W Peukert and H Karbstein, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 630, 534-548 (2023). (DOI: 10.1016/j.jcis.2022.10.119) (abstract)
Oxidation of 2,6-dimethyl phenol in supercritical water: experimental and molecular dynamics simulation study, N Aghamohammadi and F Esmaeilzadeh and D Mowla and A Elhambakhsh, INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY, 20, 551-564 (2023). (DOI: 10.1007/s13762-022-04540-x) (abstract)
High-velocity transverse impact of monolayer graphene oxide by a molecular dynamics study, MRT Bidhendi and K Behdinan, COMPUTATIONAL MATERIALS SCIENCE, 216, 111881 (2023). (DOI: 10.1016/j.commatsci.2022.111881) (abstract)
Mechanical properties of tetragraphene single-layer: A molecular dynamics study, WHS Brandao and AL Aguiar and AF Fonseca and DS Galvao and JM De Sousa, MECHANICS OF MATERIALS, 176, 104503 (2023). (DOI: 10.1016/j.mechmat.2022.104503) (abstract)
Molecular dynamics simulation of chemical short-range order strengthening in FCC FeNiCrCoAlx alloys, LJ Yuan and R Tao and PC Wen and J Li and S Wang and D Li, PHYSICA B-CONDENSED MATTER, 649, 414447 (2023). (DOI: 10.1016/j.physb.2022.414447) (abstract)
Structure and properties of polymer/two-dimensional nanomaterials studied via molecular dynamics simulation: a review, MY Zhou and J Liu and LQ Zhang, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 11-31 (2023). (DOI: 10.1039/d2me00121g) (abstract)
Evaluation of copper spall response using Mie-Gruneisen equation-of- state parameters determined from molecular dynamics, F Wang and J Wang and ZP Qi and XY Wu and XG Zeng and X Yang, COMPUTATIONAL MATERIALS SCIENCE, 216, 111883 (2023). (DOI: 10.1016/j.commatsci.2022.111883) (abstract)
The embedded-seed-method molecular dynamics simulation of the crystallization of Al and the influence of the artificial initial stress, T Zhou and YQ Wu and JL You, JOURNAL OF CRYSTAL GROWTH, 601, 126928 (2023). (DOI: 10.1016/j.jcrysgro.2022.126928) (abstract)
Experimental and theoretical study of the influence of solvent on asphaltene-aggregates thermo-oxidation through high-pressure thermogravimetric analysis, OE Medina and I Moncayo-Riascos and AF Pérez-Cadenas and F Carrasco-Marín and CA Franco and FB Cortes, FUEL, 333, 126491 (2023). (DOI: 10.1016/j.fuel.2022.126491) (abstract)
Simulation study on the nano-crystalline Cu-Ag alloys with gradient segregation, F Zhang and K Liu and QY Tang and G Li and DS Zhu, MATERIALS LETTERS, 330, 133395 (2023). (DOI: 10.1016/j.matlet.2022.133395) (abstract)
An exact measurement of nucleation incubation times in isothermal crystallizations of liquid metal Al via configuration heredity, ZB Liu and Y Li and P Peng and KJ Dong, JOURNAL OF CRYSTAL GROWTH, 601, 126927 (2023). (DOI: 10.1016/j.jcrysgro.2022.126927) (abstract)
Thermal transport across graphene/GaN and MoS 2 /GaN interfaces, WL Bao and ZL Wang and BY Hu and DW Tang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 201, 123569 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123569) (abstract)
Reactive force field molecular dynamics simulation of pyridine combustion assisted by an electric field, ZZ Bai and XZ Jiang and KH Luo, FUEL, 333, 126455 (2023). (DOI: 10.1016/j.fuel.2022.126455) (abstract)
Investigation of the influence of the location of oxygenated functional groups in graphene nanostructures on water permeation via molecular dynamics simulations, TC Kueh and SH Chew and A Soh and YM Hung, APPLIED SURFACE SCIENCE, 609, 155414 (2023). (DOI: 10.1016/j.apsusc.2022.155414) (abstract)
Twinning and antitwinning in body-centered cubic metals, R Gröger and J Holzer and T Kruml, COMPUTATIONAL MATERIALS SCIENCE, 216, 111874 (2023). (DOI: 10.1016/j.commatsci.2022.111874) (abstract)
Restructuring of emergent grain boundaries at free surfaces - An interplay between core stabilization and elastic stress generation, XP Zhang and MY Wang and HL Wang and M Upmanyu and JJ Boland, ACTA MATERIALIA, 242, 118432 (2023). (DOI: 10.1016/j.actamat.2022.118432) (abstract)
Atomistic Simulations of Defects Production under Ion Irradiation in Epitaxial Graphene on SiC, M Jain and S Kretschmer and K Höflich and JMJ Lopes and AV Krasheninnikov, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 17 (2023). (DOI: 10.1002/pssr.202200292) (abstract)
Molecular Dynamics Simulation Study on the Effect of Mn on the Tensile Behavior of a Ferrite/Austenite Iron Bicrystal, WT Liu and T Han and LL Wang and BY Zhu and JX Jiang and JQ Zhou, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 6810-6820 (2023). (DOI: 10.1007/s11665-022-07582-x) (abstract)
Friction characteristics in graphene/MoS2 heterojunction, XL Yang and W Wang, SURFACE SCIENCE, 728, 122207 (2023). (DOI: 10.1016/j.susc.2022.122207) (abstract)
An interfacial gas-enrichment strategy for mitigating hydrate adhesion and blockage, R Ma and SB Xiao and YH Chang and YQ Fu and JY He and ZL Zhang, CHEMICAL ENGINEERING JOURNAL, 453, 139918 (2023). (DOI: 10.1016/j.cej.2022.139918) (abstract)
1.7 Times thermal expansion from glass to liquid, T Lu and SL Liu and YH Sun and ZY Liu and WH Wang and MX Pan, ACTA MATERIALIA, 242, 118450 (2023). (DOI: 10.1016/j.actamat.2022.118450) (abstract)
Parallel algorithm for particle-grid dual discretization, LY Zhao and S Wang and Y Liu, COMPUTATIONAL MECHANICS, 71, 257-276 (2023). (DOI: 10.1007/s00466-022-02237-z) (abstract)
High energy density flexible and ecofriendly lithium-ion smart battery, OA Kuznetsov and S Mohanty and E Pigos and GG Chen and W Cai and AR Harutyunyan, ENERGY STORAGE MATERIALS, 54, 266-275 (2023). (DOI: 10.1016/j.ensm.2022.10.023) (abstract)
Modeling surface segregation of smart PU coatings at hydrophilic and hydrophobic interfaces via coarse-grained molecular dynamics and mesoscopic simulations, D Kizilkaya and H Ghermezcheshme and SE Sabzevar and H Makki and G Kacar, PROGRESS IN ORGANIC COATINGS, 174, 107279 (2023). (DOI: 10.1016/j.porgcoat.2022.107279) (abstract)
The effect of cross-linker structure on interfacial interactions, polymer dynamics and network composition in an epoxy-amine resin, S Morsch and CR Wand and S Gibbon and M Irwin and F Siperstein and S Lyon, APPLIED SURFACE SCIENCE, 609, 155380 (2023). (DOI: 10.1016/j.apsusc.2022.155380) (abstract)
Interaction mechanism of uranium(VI) with chitosan hydrogel: Insights from the perspective of adsorbent and adsorbate, JQ Yu and J Wang and JH Zhu and Y Li and Q Liu and J Yu and RM Li and PL Liu and HS Zhang, DESALINATION, 546, 116194 (2023). (DOI: 10.1016/j.desal.2022.116194) (abstract)
The Z1+package: Shortest multiple disconnected path for the analysis of entanglements in macromolecular systems, M Kröger and JD Dietz and RS Hoy and C Luap, COMPUTER PHYSICS COMMUNICATIONS, 283, 108567 (2023). (DOI: 10.1016/j.cpc.2022.108567) (abstract)
Soft abrasive facilitating materials removal of SiO2/Si bilayer materials: A molecular dynamics study, J Chen and L Fang and HQ Chen and K Sun and J Han, MATERIALS CHEMISTRY AND PHYSICS, 293, 126927 (2023). (DOI: 10.1016/j.matchemphys.2022.126927) (abstract)
A Riemannian stochastic representation for quantifying model uncertainties in molecular dynamics simulations, H Zhang and J Guilleminot, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 403, 115702 (2023). (DOI: 10.1016/j.cma.2022.115702) (abstract)
Molecular dynamics study of defect evolutions and mechanical properties of W/Fe semi-coherent interfaces under irradiation, L Chen and KX Lei and Q Wang and L Wang and HR Gong, VACUUM, 207, 111618 (2023). (DOI: 10.1016/j.vacuum.2022.111618) (abstract)
Cu-Cu low-temperature diffusion bonding by spark plasma sintering: Void closure mechanism and mechanical properties, WD Li and YX Liang and Y Bai and TS Lin and BS Li and JC Feng, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 139, 210-223 (2023). (DOI: 10.1016/j.jmst.2022.08.031) (abstract)
Revealing the wetting mechanism of Li plus -doped ionic liquids on the TiO2 surface, CL Wang and GY Liu and RQ Cao and Y Xia and YL Wang and Y Nie and C Yang and HY He, CHEMICAL ENGINEERING SCIENCE, 265, 118211 (2023). (DOI: 10.1016/j.ces.2022.118211) (abstract)
Identification of medium range order defects and their critical effect on spallation of Cu64Zr36 metallic glass, Y Liu and JR Luo and X Huang, JOURNAL OF ALLOYS AND COMPOUNDS, 932, 167591 (2023). (DOI: 10.1016/j.jallcom.2022.167591) (abstract)
Deciphering the electronic-level mechanism of Na plus transport in a graphdiyne desalination membrane with periodic nanopores, JJ Xu and K Meng and YT Niu and CH Zhang and K Xu and J Rong and Y Wei and XH Yu, DESALINATION, 546, 116183 (2023). (DOI: 10.1016/j.desal.2022.116183) (abstract)
Weak coulomb interaction between anions and Na plus during solvation enabling desirable solid electrolyte interphase and superior kinetics for HC-based sodium ion batteries, X Hou and TY Li and YL Qiu and MQ Jiang and Q Zheng and XF Li, CHEMICAL ENGINEERING JOURNAL, 453, 139932 (2023). (DOI: 10.1016/j.cej.2022.139932) (abstract)
Molecular dynamics study of the robust superlubricity in penta-graphene van der Waals layered structures, S Sun and GL Ru and WH Qi and WM Liu, TRIBOLOGY INTERNATIONAL, 177, 107988 (2023). (DOI: 10.1016/j.triboint.2022.107988) (abstract)
Current rectification by nanoparticles in bipolar nanopores, A Córdoba and JMM de Oca and J Dhanasekaran and SB Darling and JJ de Pablo, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 289-299 (2023). (DOI: 10.1039/d2me00187j) (abstract)
Generative multiscale analysis of de novo proteome- inspired molecular structures and nanomechanical optimization using a VoxelPerceiver transformer model, ZZ Yang and YC Hsu and MJ Buehler, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 170, 105098 (2023). (DOI: 10.1016/j.jmps.2022.105098) (abstract)
Molecular dynamics simulations of the microscopic mechanism of thermal conductivity enhancement of ethylene Glycol-Water-Au nanofluids, L Zhang and YY Jing and PP Qu and WJ Wang and XY Yao, APPLIED SURFACE SCIENCE, 609, 155389 (2023). (DOI: 10.1016/j.apsusc.2022.155389) (abstract)
Examining solid-state sintering of AlCoCrFeNi multi-principal element alloy by molecular simulations, P Sreeramagiri and P Sharma and C Das and G Balasubramanian, COMPUTATIONAL MATERIALS SCIENCE, 216, 111875 (2023). (DOI: 10.1016/j.commatsci.2022.111875) (abstract)
Mechanism of activator and pore surface adsorption in aluminum-based flameless ration heaters: A molecular dynamics study, K Si and CX Liu and JJ Fang and H Yin and CJ Zhang, APPLIED SURFACE SCIENCE, 609, 155343 (2023). (DOI: 10.1016/j.apsusc.2022.155343) (abstract)
The nature and motion of deformation-induced dislocations in SrTiO3: Insights from atomistic simulations, AJ Klomp and L Porz and K Albe, ACTA MATERIALIA, 242, 118404 (2023). (DOI: 10.1016/j.actamat.2022.118404) (abstract)
Unexpected dynamic transformation from α phase to β phase in zirconium alloy revealed by in-situ neutron diffraction during high temperature deformation, BQ Guo and WQ Mao and Y Chong and A Shibata and S Harjo and W Gong and HC Chen and JJ Jonas and N Tsuji, ACTA MATERIALIA, 242, 118427 (2023). (DOI: 10.1016/j.actamat.2022.118427) (abstract)
Microscopic liquid-gas interface effect on liquid wetting, JM Zhang and W Ding and ZK Wang and H Wang and U Hampel, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 630, 813-822 (2023). (DOI: 10.1016/j.jcis.2022.10.062) (abstract)
Raking Process for Powder Bed Fusion of Ti-6Al-4V Alloy Powder Analyzed by Discrete Element Method, M Okugawa and Y Isono and Y Koizumi and T Nakano, MATERIALS TRANSACTIONS, 64, 37-43 (2023). (DOI: 10.2320/matertrans.MT- MLA2022010) (abstract)
Atomic Simulation of Effect of Stress-Relief Annealing on the Regulation of Residual Stress in Nano-cutting of γ-TiAl Alloy, P Yao and RC Feng and H Cao and Y Liu and HY Li and CL Lei and JC Zhang and WY Jin, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 6380-6392 (2023). (DOI: 10.1007/s11665-022-07548-z) (abstract)
A fluorescent multi-domain protein reveals the unfolding mechanism of Hsp70, S Tiwari and B Fauvet and S Assenza and P De Los Rios and P Goloubinoff, NATURE CHEMICAL BIOLOGY, 19, 198-+ (2023). (DOI: 10.1038/s41589-022-01162-9) (abstract)
Multi-scale analysis of thermoelastic properties of graphene foam/PDMS composites, S Khosravani and MH Sadr and E Carrera and A Pagani and AR Sanchez-Majano, COMPUTATIONAL MATERIALS SCIENCE, 216, 111842 (2023). (DOI: 10.1016/j.commatsci.2022.111842) (abstract)
Tribological Design by Molecular Dynamics Simulation: Influence of the Molecular Structure on Wall Slip and Bulk Shear, S Mehrnia and PF Pelz, CHEMICAL ENGINEERING & TECHNOLOGY, 46, 95-101 (2023). (DOI: 10.1002/ceat.202200448) (abstract)
Compressive solitary waves in black phosphorene, IA Shepelev and ID Kolesnikov and EA Korznikova and SV Dmitriev, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 146, 115519 (2023). (DOI: 10.1016/j.physe.2022.115519) (abstract)
Combinatorial aerosol deposition of bismuth-antimony thermoelectric coatings with tunable composition, GY Song and JM Adamczyk and ES Toberer and CJ Hogan, APPLIED SURFACE SCIENCE, 609, 155245 (2023). (DOI: 10.1016/j.apsusc.2022.155245) (abstract)
Abnormal notch brittleness induced by short-range ordering in low- cobalt iron-cobalt alloys under tensile and impact loading: A combined experimental and molecular dynamics simulation study, YL Li and DB Yang and WJ Qiang, JOURNAL OF ALLOYS AND COMPOUNDS, 931, 167588 (2023). (DOI: 10.1016/j.jallcom.2022.167588) (abstract)
VELAS: An open-source toolbox for visualization and analysis of elastic anisotropy, Z Ran and CM Zou and ZJ Wei and HW Wang, COMPUTER PHYSICS COMMUNICATIONS, 283, 108540 (2023). (DOI: 10.1016/j.cpc.2022.108540) (abstract)
Anisotropic deformation mechanism of {110} hexagonal dislocation networks in BCC Iron, H Ghaffarian and D Jang, SCRIPTA MATERIALIA, 223, 115097 (2023). (DOI: 10.1016/j.scriptamat.2022.115097) (abstract)
Temperature effect on mechanical and thermal properties of multicomponent rare-earth zirconate pyrochlores, Y Fan and Q Wu and Y Yao and JM Wang and JL Zhao and B Liu, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 1500-1512 (2023). (DOI: 10.1111/jace.18816) (abstract)
Nacre-inspired biodegradable nanocellulose/MXene/AgNPs films with high strength and superior gas barrier properties, SW Tang and ZG Wu and XY Li and FW Xie and DD Ye and E Ruiz-Hitzky and LS Wei and XY Wang, CARBOHYDRATE POLYMERS, 299, 120204 (2023). (DOI: 10.1016/j.carbpol.2022.120204) (abstract)
Mechanism of crack propagation in penta-graphene, XZ Wang and JW Che and WJ Huang and J Linghu and ZY Hou, VACUUM, 207, 111582 (2023). (DOI: 10.1016/j.vacuum.2022.111582) (abstract)
Size effect on the mechanical responses of aluminum nanoparticles under indentation: A molecular dynamics study, C Chen and LY Zhao and Y Liu, TRIBOLOGY INTERNATIONAL, 177, 107959 (2023). (DOI: 10.1016/j.triboint.2022.107959) (abstract)
Distortion of SiC lattice induced by carbon-coating on (100) and (111) surfaces- ab-initio and molecular dynamics study, S Stelmakh and K Skrobas and K Stefanska-Skrobas and S Gierlotka and B Palosz, SURFACE SCIENCE, 728, 122179 (2023). (DOI: 10.1016/j.susc.2022.122179) (abstract)
Insight into the loop-punching mechanism for He bubble growth: The plastic deformation modes and their competition, K Xu and S Jin and YH Li and HB Zhou and HX Xie and N Gao and F Gao and GH Lu, COMPUTATIONAL MATERIALS SCIENCE, 216, 111825 (2023). (DOI: 10.1016/j.commatsci.2022.111825) (abstract)
Accurate interatomic potential for the nucleation in liquid Ti-Al binary alloy developed by deep neural network learning method, B Zhai and HP Wang, COMPUTATIONAL MATERIALS SCIENCE, 216, 111843 (2023). (DOI: 10.1016/j.commatsci.2022.111843) (abstract)
Nucleation of water vapor on nanodimpled surfaces: Effects of curvature radius and surface wettability, SY Wang and ZJ Wang and DQ Wang and YR Yang and SF Zheng and SR Gao and XD Wang and DJ Lee, APPLIED THERMAL ENGINEERING, 219, 119437 (2023). (DOI: 10.1016/j.applthermaleng.2022.119437) (abstract)
Linear viscoelastic shear and bulk relaxation moduli in poly(tetramethylene oxide) (PTMO) using united-atom molecular dynamics, Z Shireen and E Hajizadeh and P Daivis and C Brandl, COMPUTATIONAL MATERIALS SCIENCE, 216, 111824 (2023). (DOI: 10.1016/j.commatsci.2022.111824) (abstract)
Graphene oxide nanofiltration membranes with confined Na plus in two- dimensional nanochannels, GK Zhao and K Zhou and RR Hu and HW Zhu, SEPARATION AND PURIFICATION TECHNOLOGY, 304, 122321 (2023). (DOI: 10.1016/j.seppur.2022.122321) (abstract)
Graphene oxide nanofiltration membranes with confined Na+ in two-dimensional nanochannels, GK Zhao and K Zhou and RR Hu and HW Zhu, SEPARATION AND PURIFICATION TECHNOLOGY, 304, 122321 (2023). (DOI: 10.1016/j.seppur.2022.122321) (abstract)
Glass-ceramics in dentistry: Fundamentals, technologies, experimental techniques, applications, and open issues, M Montazerian and F Baino and E Fiume and C Migneco and A Alaghmandfard and O Sedighi and AV DeCeanne and CJ Wilkinson and JC Mauro, PROGRESS IN MATERIALS SCIENCE, 132, 101023 (2023). (DOI: 10.1016/j.pmatsci.2022.101023) (abstract)
Investigating the origin of the core-shell structure of polymeric nanofibers during fabrication process at the atomistic scale, KY Peng and HH Huang, APPLIED SURFACE SCIENCE, 608, 155105 (2023). (DOI: 10.1016/j.apsusc.2022.155105) (abstract)
Role of boron nitride nanosheet coatings on aluminum substrates during the nanoindentation from the atomic perspective, JM Li and YH Huang and YQ Zhou and FL Zhu, APPLIED SURFACE SCIENCE, 608, 155126 (2023). (DOI: 10.1016/j.apsusc.2022.155126) (abstract)
Hydroxylation and water-surface interaction for S-glass and silica glass using ReaxFF based molecular dynamics simulations, J Yeon and SC Chowdhury and JW Gillespie, APPLIED SURFACE SCIENCE, 608, 155078 (2023). (DOI: 10.1016/j.apsusc.2022.155078) (abstract)
Percolation of co-continuous domains in tapered copolymer networks, H Zhang and RA Riggleman, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 115-122 (2023). (DOI: 10.1039/d2me00162d) (abstract)
Efficient Pd on carbon catalyst for ammonium formate dehydrogenation: Effect of surface oxygen functional groups, Z Dong and A Mukhtar and T Ludwig and SA Akhade and SY Kang and B Wood and K Grubel and M Engelhard and T Autrey and HF Lin, APPLIED CATALYSIS B-ENVIRONMENTAL, 321, 122015 (2023). (DOI: 10.1016/j.apcatb.2022.122015) (abstract)
Preparation of WS2 with Varying Thickness and Its Enhanced Anti-wear Property in Resin-Based Carbon Composites, GM Ren and CJ Tu and YL Liu and P Gong and HY Yang and YX Chen and YX Xu and JY Tian, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 3515-3526 (2023). (DOI: 10.1007/s11665-022-07372-5) (abstract)
Structural and rheological properties of CuZrAl metallic glasses under pressure preloading, N Amigo, COMPUTATIONAL MATERIALS SCIENCE, 216, 111819 (2023). (DOI: 10.1016/j.commatsci.2022.111819) (abstract)
MULTICOMP package for multilevel simulation of polymer nanocomposites, MA Akhukov and VA Chorkov and AA Gavrilov and DV Guseva and PG Khalatur and AR Khokhlov and AA Kniznik and PV Komarov and MV Okun and BV Potapkin and VY Rudyak and DB Shirabaykin and AS Skomorokhov and SV Trepalin, COMPUTATIONAL MATERIALS SCIENCE, 216, 111832 (2023). (DOI: 10.1016/j.commatsci.2022.111832) (abstract)
Theoretical study of the thermal conductivity of silica glass-crystal composites, H Kim and YJ Yang and H Tokunaga and A Koike and M Ono and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 977-987 (2023). (DOI: 10.1111/jace.18806) (abstract)
M-Chem: a modular software package for molecular simulation that spans scientific domains, J Witek and JP Heindel and XY Guan and I Leven and HX Hao and P Naullage and A LaCour and S Sami and MFSJ Menger and DV Cofer-Shabica and E Berquist and S Faraji and E Epifanovsky and T Head- Gordon, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2022.2129500) (abstract)
Chemical reaction on silicon carbide wafer (0 0 0 1 and 0 0 0-1) with water molecules in nanoscale polishing, ZG Tian and J Lu and QF Luo and XP Xu, APPLIED SURFACE SCIENCE, 607, 155090 (2023). (DOI: 10.1016/j.apsusc.2022.155090) (abstract)
Experimental and molecular dynamics approach to evaluate the thermo- rheological properties of CuO nanofluids for heat transfer application, PK Das and Z Ahmed, PARTICULATE SCIENCE AND TECHNOLOGY, 41, 555-569 (2023). (DOI: 10.1080/02726351.2022.2124472) (abstract)
Microstructure Effects on Mechanical Properties of FeNiCrCoCu Nanoporous High-Entropy Alloy with Bicontinuous Characteristics, ZH Su and YH Zhang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 5653-5665 (2023). (DOI: 10.1007/s11665-022-07467-z) (abstract)
Photoisomerization and local stability in molecular and polymer-network glasses, KM Salerno and JL Lenhart and J de Pablo and TW Sirk, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 105-114 (2023). (DOI: 10.1039/d2me00092j) (abstract)
The monotonicity behavior of density profiles at vapor-liquid interfaces of mixtures, S Stephan and H Cárdenas and A Mejía and EA Müller, FLUID PHASE EQUILIBRIA, 564, 113596 (2023). (DOI: 10.1016/j.fluid.2022.113596) (abstract)
Investigation of surface structure-wettability coupling on heat transfer and flow characteristics in nanochannels, Z Song and XS Shang and Z Cui and Y Liu and Q Cao, APPLIED THERMAL ENGINEERING, 218, 119362 (2023). (DOI: 10.1016/j.applthermaleng.2022.119362) (abstract)
Atomic diffusion behavior in electromagnetic pulse welding, CX Li and CN Xu and Y Zhou and D Chen and XM Wang and Y Mi, MATERIALS LETTERS, 330, 133242 (2023). (DOI: 10.1016/j.matlet.2022.133242) (abstract)
Size effects on the structural and physical properties of Cu50Zr50 metallic glass nanoparticles br, DD Li and JT Zhou and H Chen and BY Qu and RL Zhou, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 145, 115502 (2023). (DOI: 10.1016/j.physe.2022.115502) (abstract)
Hybrid Nanostructures and Stabilized Mechanical Properties of High- Entropy Alloy Induced by Warm Laser Shock Peening, T Shu and N Hu and J Yuan and F Liu and GJ Cheng, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202201066) (abstract)
The synergistic effect during co-combustion of municipal sludge and coal: Experimental and ReaxFF molecular dynamic study, T Xu and CB Wang and DK Hong and S Li and S Yue, ENERGY, 262, 125553 (2023). (DOI: 10.1016/j.energy.2022.125553) (abstract)
Interfacial mechanical properties of tetrahydrofuran hydrate-solid surfaces: Implications for hydrate management, YW Lin and T Li and SY Liu and Q Shi and K Xu and ZS Zhang and JY Wu, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 629, 326-335 (2023). (DOI: 10.1016/j.jcis.2022.09.081) (abstract)
On the fluidization of cohesive powders: Differences and similarities between micro- and nano-sized particle gas-solid fluidization, R Kamphorst and KQ Wu and S Salameh and GMH Meesters and JR van Ommen, CANADIAN JOURNAL OF CHEMICAL ENGINEERING, 101, 227-243 (2023). (DOI: 10.1002/cjce.24615) (abstract)
Synthesis and characterization of a novel colorimetric and fluorometric probe "Turn-on" for the detection of Cu2+of derivatives rhodamine, C Segura and O Yanez and A Galdamez and V Tapia and MT Nunez and I Osorio- Roman and C Garcia and O Garcia-Beltran, JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 434, 114278 (2023). (DOI: 10.1016/j.jphotochem.2022.114278) (abstract)
Optimization of acetamide based deep eutectic solvents with dual cations for high performance and low temperature-tolerant aqueous zinc ion batteries via tuning the ratio of co-solvents, TY Chen and TJ Lin and B Vedhanarayanan and HH Shen and TW Lin, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 629, 166-178 (2023). (DOI: 10.1016/j.jcis.2022.09.047) (abstract)
Studying the Synergistic Roles of Nanostructures on the Rapid Boiling Process Using Molecular Dynamics Simulation, S Ahmad and CK Cheng and KT Lau and SA Khan and XY Huang and JY Zhao, HEAT TRANSFER ENGINEERING, 44, 1193-1207 (2023). (DOI: 10.1080/01457632.2022.2127043) (abstract)
Three Approaches for Representing the Statistical Uncertainty on Atom- Counting Results in Quantitative ADF STEM, A De Wael and A De Backer and CP Yu and DG Sentürk and I Lobato and C Faes and S Van Aert, MICROSCOPY AND MICROANALYSIS, 29, 374-383 (2023). (DOI: 10.1017/S1431927622012284) (abstract)
Effect of radiation and substitution of Ce4+ at Zr site in Y4Zr3O12 using collision cascades: a molecular dynamics simulation study, M Ado and QY Wang and SA Ibrahim and SO Adede, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 60, 415-424 (2023). (DOI: 10.1080/00223131.2022.2122615) (abstract)
Correlating dislocation mobility with local lattice distortion in refractory multi-principal element alloys, B Chen and SZ Li and J Ding and XD Ding and J Sun and E Ma, SCRIPTA MATERIALIA, 222, 115048 (2023). (DOI: 10.1016/j.scriptamat.2022.115048) (abstract)
Molecular dynamics simulation of droplet evaporation in a one- dimensional standing wave acoustic field, LH Liu and YF Han and Q Wang and QF Fu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 184, 107939 (2023). (DOI: 10.1016/j.ijthermalsci.2022.107939) (abstract)
Head-on impact of metal microparticles: Aggregation or separation?, JQ Hu and XM Liu and YG Wei, INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 171, 104388 (2023). (DOI: 10.1016/j.ijimpeng.2022.104388) (abstract)
The role of temperature on defect diffusion and nanoscale patterning in graphene, O Dyck and S Yeom and S Dillender and AR Lupini and M Yoon and S Jesse, CARBON, 201, 212-221 (2023). (DOI: 10.1016/j.carbon.2022.09.006) (abstract)
Atomic insights into mechanisms of carbon coating on titania nanoparticle during flame synthesis, DY Hou and Q Mao and YH Ren and KH Luo, CARBON, 201, 189-199 (2023). (DOI: 10.1016/j.carbon.2022.09.002) (abstract)
GenEvaPa: A generic evaporation package for modeling evaporation in molecular dynamics simulations, B Harris and GY Liu and R Faller, COMPUTER PHYSICS COMMUNICATIONS, 282, 108539 (2023). (DOI: 10.1016/j.cpc.2022.108539) (abstract)
Local atomic environment analysis of short and long-range solute-solute interactions in a symmetric tilt grain boundary, T Nenninger and F Sansoz, SCRIPTA MATERIALIA, 222, 115045 (2023). (DOI: 10.1016/j.scriptamat.2022.115045) (abstract)
The multicomponent oxide glass as a statistical ensemble of neighboring glassy compounds in the composition space, MB Wu and GW Tang and GQ Qian and Q Qian and DD Chen and GP Dong and ZM Yang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 306-316 (2023). (DOI: 10.1111/jace.18763) (abstract)
Regimes of evaporation and mixing behaviors of nanodroplets at transcritical conditions, N Ly and A Majumdar and M Ihme, FUEL, 331, 125870 (2023). (DOI: 10.1016/j.fuel.2022.125870) (abstract)
Wettability of soft PLGA surfaces predicted by experimentally augmented atomistic models, FM Bellussi and OM Roscioni and E Rossi and A Cardellini and M Provenzano and L Persichetti and V Kudryavtseva and G Sukhorukov and P Asinari and M Sebastiani and M Fasano, MRS BULLETIN, 48, 108-117 (2023). (DOI: 10.1557/s43577-022-00380-9) (abstract)
Influence of Carbon Nanotube Defects on the Elastic Modulus of Nanocomposite: Multiscale Simulation, K Bhowmik and N Khutia and M Tarfaoui and A Basu and S Akhtar and S Dey and AR Chowdhury, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 2356-2369 (2023). (DOI: 10.1007/s11665-022-07287-1) (abstract)
Molecular Dynamics Simulation of Entangled Melts at High Rates: Identifying Entanglement Lockup Mechanism Leading to True Strain Hardening, YX Zheng and M Tsige and SQ Wang, MACROMOLECULAR RAPID COMMUNICATIONS, 44, 2200159 (2023). (DOI: 10.1002/marc.202200159) (abstract)
Insights into the leaching behavior of pollucite glass-ceramics at the initial stage, HL Yang and SQ Ma and SJ Zhao and QK Wang and XH Liu and PG He and DC Jia and Y Zhou, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 657-670 (2023). (DOI: 10.1111/jace.18726) (abstract)
Transport properties of mixtures of acid gases with aqueous monoethanolamine solutions: A molecular dynamics study, HM Polat and F de Meyer and C Houriez and C Coquelet and OA Moultos and TJH Vlugt, FLUID PHASE EQUILIBRIA, 564, 113587 (2023). (DOI: 10.1016/j.fluid.2022.113587) (abstract)
Structural and dynamical characterization of water on Ti2C MXene surface: a molecular dynamics approach, D Saayed and M Foroutan, JOURNAL OF THE IRANIAN CHEMICAL SOCIETY, 20, 327-338 (2023). (DOI: 10.1007/s13738-022-02661-1) (abstract)
Shock-induced collapse and migration of nanoscale He bubble in single crystal Al, JL Shao and WD Wu, SCRIPTA MATERIALIA, 222, 115033 (2023). (DOI: 10.1016/j.scriptamat.2022.115033) (abstract)
Impact of organic solutes on capillary phenomena in water- CO2-quartz systems, EWH Sun and IC Bourg, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 629, 265-275 (2023). (DOI: 10.1016/j.jcis.2022.08.124) (abstract)
Defect identification in simulated Bragg coherent diffraction imaging by automated AI, W Judge and H Chan and S Sankaranarayanan and RJ Harder and J Cabana and MJ Cherukara, MRS BULLETIN, 48, 124-133 (2023). (DOI: 10.1557/s43577-022-00342-1) (abstract)
Shuffling pathway of anti-twinning in body-centered-cubic metals, HX Xie and GB Wei and JP Du and A Ishii and GH Lu and PJ Yu and S Ogata, SCRIPTA MATERIALIA, 222, 114999 (2023). (DOI: 10.1016/j.scriptamat.2022.114999) (abstract)
Exploring reaction mechanism for ammonia/methane combustion via reactive molecular dynamics simulations, J Wang and XZ Jiang and KH Luo, FUEL, 331, 125806 (2023). (DOI: 10.1016/j.fuel.2022.125806) (abstract)
Microscopic molecular insights into methane hydrate growth on the surfaces of clay minerals: Experiments and molecular dynamics simulations, R Wang and B Liao and JT Wang and JS Sun and YD Wang and JL Wang and QB Wang and YZ Qu and RC Cheng, CHEMICAL ENGINEERING JOURNAL, 451, 138757 (2023). (DOI: 10.1016/j.cej.2022.138757) (abstract)
Total free energy analysis of fully hydrated proteins, J Kalayan and A Chakravorty and J Warwicker and RH Henchman, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 91, 74-90 (2023). (DOI: 10.1002/prot.26411) (abstract)
Tuning the lanthanum hydrolysis induced assembly process using long linear chains with -N+(CH3)3 groups for efficient phosphate removal, XL Li and YL Wang and SX Dong and CY Liu and SY Wang and WF Liu, CHEMICAL ENGINEERING JOURNAL, 451, 138713 (2023). (DOI: 10.1016/j.cej.2022.138713) (abstract)
Dynamic and kinetic properties of point defects in γ U-10Mo: a molecular dynamics study, A Ullah and QY Wang and YS Song, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 178, 208-218 (2023). (DOI: 10.1080/10420150.2022.2113079) (abstract)
The dual role of interlayer crosslinks leads to an abnormal behavior of interlayer thermal resistance in multilayer graphene, Y Chen and J Wan and Y Chen and HS Qin and YL Liu and QX Pei and YW Zhang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 183, 107871 (2023). (DOI: 10.1016/j.ijthermalsci.2022.107871) (abstract)
Local chemical ordering and its impact on radiation damage behavior of multi-principal element alloys, LQ Liu and XJ Liu and Q Du and H Wang and Y Wu and SH Jiang and ZP Lu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 135, 13-25 (2023). (DOI: 10.1016/j.jmst.2022.05.062) (abstract)
A multiscale approach to modeling the frictional behavior of the materials produced by additive manufacturing technologies, A Smolin and E Shilko and A Grigoriev and E Moskvichev and A Fillipov and N Shamarin and A Dmitriev and A Nikonov and E Kolubaev, CONTINUUM MECHANICS AND THERMODYNAMICS, 35, 1353-1385 (2023). (DOI: 10.1007/s00161-022-01135-2) (abstract)
Characterization of the material behavior and identification of effective elastic moduli based on molecular dynamics simulations of coarse-grained silica, M Ries and C Bauer and F Weber and P Steinmann and S Pfaller, MATHEMATICS AND MECHANICS OF SOLIDS, 28, 1216-1231 (2023). (DOI: 10.1177/10812865221108099) (abstract)
Creep and Recovery Behavior of Vitrimers with Fast Bond Exchange Rate, A Perego and F Khabaz, MACROMOLECULAR RAPID COMMUNICATIONS, 44, 2200313 (2023). (DOI: 10.1002/marc.202200313) (abstract)
Phononic origin of structural lubrication, Y Dong and YK Wang and ZQ Duan and SY Huang and Y Tao and X Lu and Y Zhang and YJ Kan and ZY Wei and DY Li and YF Chen, FRICTION, 11, 966-976 (2023). (DOI: 10.1007/s40544-022-0636-3) (abstract)
Formation energetics/dynamics of icosahedral clusters in supercooled metallic liquids in the dynamic equilibrium regime: Gibbs free energy, entropy, enthalpy, and connection to coordination shells, TY Chang and ZM Wang and DH Xu, JOURNAL OF MATERIALS RESEARCH, 38, 179-186 (2023). (DOI: 10.1557/s43578-022-00664-5) (abstract)
Effect of Powder Bed Fusion Process Parameters on Microstructural and Mechanical Properties of FeCrNi MEA: An Atomistic Study, IR Jamil and AM Mustaquim and M Islam and MSH Thakur and MN Hasan, METALS AND MATERIALS INTERNATIONAL, 29, 659-673 (2023). (DOI: 10.1007/s12540-022-01263-z) (abstract)
Data-driven modeling for thermo-elastic properties of vacancy-defective graphene reinforced nanocomposites with its application to functionally graded beams, SY Zhao and YY Zhang and YH Zhang and W Zhang and J Yang and S Kitipornchai, ENGINEERING WITH COMPUTERS, 39, 3023-3039 (2023). (DOI: 10.1007/s00366-022-01710-w) (abstract)
The Effect of Temperature on Silicon Nucleation from Melt in Seed- assisted Growth - a Molecular Dynamics Study, MY Xia and SL Liu and SH Liu and JH Wu and XL Gan and NG Zhou, SILICON, 15, 405-415 (2023). (DOI: 10.1007/s12633-022-02024-8) (abstract)
Molecular dynamics study on coupled ion transport in aluminium-doped cement-based materials: effect of concentration, RJ Wen and YM Tu and T Guo and Q Yu and P Shi and YH Ji and O Das and M Försth and G Sas and L Elfgren, ADVANCES IN CEMENT RESEARCH, 35, 81-95 (2023). (DOI: 10.1680/jadcr.22.00028) (abstract)
Large-scale atomistic simulation of dislocation core structure in face- centered cubic metal with Deep Potential method, FL Deng and HY Wu and R He and PJ Yang and ZC Zhong, COMPUTATIONAL MATERIALS SCIENCE, 218, 111941 (2023). (DOI: 10.1016/j.commatsci.2022.111941) (abstract)
Evolution and influence of GaN/AlN heterointerface during the thinning process of GaN film, YQ Zhou and YH Huang and JM Li and FL Zhu, APPLIED SURFACE SCIENCE, 608, 155151 (2023). (DOI: 10.1016/j.apsusc.2022.155151) (abstract)
Effects of Various Cross Sections on Elastoplastic Behavior of Fe Nanowires under Tension/Compression, SMN Souq and FA Ghasemi and MMS Fakhrabadi, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 423-437 (2023). (DOI: 10.1007/s11665-022-07091-x) (abstract)
Shear-activated chemisorption and association of cyclic organic molecules, FH Bhuiyan and YS Li and SH Kim and A Martini, FARADAY DISCUSSIONS, 241, 194-205 (2023). (DOI: 10.1039/d2fd00086e) (abstract)
Fracture mechanisms of sodium silicate glasses, JM Rimsza and RE Jones, INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE, 14, 27-37 (2023). (DOI: 10.1111/ijag.16594) (abstract)
Understanding creep behavior of carbon fiber/epoxy interface via molecular dynamics simulation, LH Tam and RD Wu and MAN Minkeng and JQ Jiang and A Zhou and HL Hao and ZC Yu and C Wu, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 30, 4052-4064 (2023). (DOI: 10.1080/15376494.2022.2088906) (abstract)
Improved liquid viscosity prediction with the novel TLVMie force field for branched hydrocarbons, DJ Carlson and NF Giles and WV Wilding and TA Knotts, FLUID PHASE EQUILIBRIA, 566, 113681 (2023). (DOI: 10.1016/j.fluid.2022.113681) (abstract)
On the mechanical response in nanoalloys: the case of NiCo, JAD Abad and EM Bringa and SJ Mejía-Rosales and MM Mariscal, FARADAY DISCUSSIONS, 242, 23-34 (2023). (DOI: 10.1039/d2fd00111j) (abstract)
Investigation of the adhesive and abrasive wear mechanisms at the atomic scale using molecular dynamic simulations, AA Joneidi and M Shamshirsaz and A Taghvaeipour, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART J-JOURNAL OF ENGINEERING TRIBOLOGY, 237, 119-128 (2023). (DOI: 10.1177/13506501221106553) (abstract)
Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case, M Wieczór and V Genna and J Aranda and RM Badia and JL Gelpí and V Gapsys and BL de Groot and E Lindahl and M Municoy and A Hospital and M Orozco, WILEY INTERDISCIPLINARY REVIEWS- COMPUTATIONAL MOLECULAR SCIENCE, 13, e1622 (2023). (DOI: 10.1002/wcms.1622) (abstract)
Influence of Grain Boundary Character on Dopants Segregation in Nanocrystalline Aluminum, WY Ye and M Misra and P Menezes and LT Mushongera, METALS AND MATERIALS INTERNATIONAL, 29, 18-26 (2023). (DOI: 10.1007/s12540-022-01203-x) (abstract)
Mechanical properties of fullerene embedded silicon nanowires, B Erbas and S Yardim and M Kirca, ARCHIVE OF APPLIED MECHANICS, 93, 355-367 (2023). (DOI: 10.1007/s00419-022-02151-z) (abstract)
A Biomass-Based Hydrogel Evaporator Modified Through Dynamic Regulation of Water Molecules: Highly Efficient and Cost-Effective, BQ Luo and J Wen and H Wang and SZ Zheng and R Liao and WJ Chen and O Mahian and XK Li, ENERGY & ENVIRONMENTAL MATERIALS, 6 (2023). (DOI: 10.1002/eem2.12353) (abstract)
Synthesis, experimental testing and multi-scale modelling of graphene foam/epoxy composite, S Khosravani and MH Sadr and E Carrera and A Pagani, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 30, 2477-2486 (2023). (DOI: 10.1080/15376494.2022.2055242) (abstract)
Investigating size dependence in nanovoid-embedded high-entropy-alloy films under biaxial tension, Y Cui and ZT Chen and SJ Gu and WZ Yang and Y Ju, ARCHIVE OF APPLIED MECHANICS, 93, 335-353 (2023). (DOI: 10.1007/s00419-021-02100-2) (abstract)
Poisson's ratio of two-dimensional hexagonal materials under finite strains, XZ Jia and XA Yuan and H Shui and EL Gao, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 30, 751-757 (2023). (DOI: 10.1080/15376494.2021.2023918) (abstract)
A study on mechanism of sapphire polishing using the diamond abrasive by molecular dynamics, C Sheng and M Zhong and WH Xu, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 30, 319-331 (2023). (DOI: 10.1080/15376494.2021.2012856) (abstract)
Molecular simulations of interfacial systems: challenges, applications and future perspectives, M Lbadaoui-Darvas and G Garberoglio and KS Karadima and MNDS Cordeiro and A Nenes and S Takahama, MOLECULAR SIMULATION, 49, 1229-1266 (2023). (DOI: 10.1080/08927022.2021.1980215) (abstract)
Thermal decomposition mechanisms of LLM-105/HTPB plastic-bonded explosive: ReaxFF-lg molecular dynamics simulations, QH Lan and HG Zhang and YX Ni and J Chen and HY Wang, JOURNAL OF ENERGETIC MATERIALS, 41, 269-290 (2023). (DOI: 10.1080/07370652.2021.1968071) (abstract)
Melting phenomena of Cu-0.25 Ni-0.75 bimetallic alloy: A molecular dynamics approach, MP Samantaray and SS Sarangi, MATERIALS TODAY- PROCEEDINGS, 49, 1390-1394 (2022). (DOI: 10.1016/j.matpr.2021.07.069) (abstract)
Temperature Dependence of the Lattice Thermal Conductivity of Metastable Phases of FCC Ti and Zr, EB Dolgusheva, PHYSICS OF THE SOLID STATE, 64, 489-492 (2022). (DOI: 10.1134/S1063783422100018) (abstract)
Intrusion and extrusion of liquids in highly confining media: bridging fundamental research to applications, A Le Donne and A Tinti and E Amayuelas and HK Kashyap and G Camisasca and RC Remsing and R Roth and Y Grosu and S Meloni, ADVANCES IN PHYSICS-X, 7, 2052353 (2022). (DOI: 10.1080/23746149.2022.2052353) (abstract)
Electroosmosis in nanopores: computational methods and technological applications, A Gubbiotti and M Baldelli and G Di Muccio and P Malgaretti and S Marbach and M Chinappi, ADVANCES IN PHYSICS-X, 7 (2022). (DOI: 10.1080/23746149.2022.2036638) (abstract)
Unveiling the moire pattern evolution and superlubricity in twisted bilayer 2D phosphorene at atomistic scale, HW Bao and YP Miao and Y Li and HZ Bai and F Ma, APPLIED SURFACE SCIENCE, 606, 154796 (2022). (DOI: 10.1016/j.apsusc.2022.154796) (abstract)
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Mechanical behavior and failure mechanism of multilayer graphene oxides with various oxygen contents and functional types: A ReaxFF molecular dynamics simulation, YS Bu and KJ Li and F Guo and Z Liang and JL Zhang, APPLIED SURFACE SCIENCE, 606, 154920 (2022). (DOI: 10.1016/j.apsusc.2022.154920) (abstract)
Evolution of bubble in tungsten irradiated by deuterium of low energy and high flux by molecular dynamics simulations, Y Xiang and B Zhang and LQ Shi, APPLIED SURFACE SCIENCE, 606, 154715 (2022). (DOI: 10.1016/j.apsusc.2022.154715) (abstract)
Atomic fast dynamic motion on the Cu nanoparticle's surface before melting: A molecular dynamics study, ZX Song and W Luo and X Fan and YY Zhu, APPLIED SURFACE SCIENCE, 606, 154901 (2022). (DOI: 10.1016/j.apsusc.2022.154901) (abstract)
Unraveling the mechanism to form MoS2 lubricant layers from MoDTC by ab initio simulations, S Peeters and G Losi and P Restuccia and MC Righi, APPLIED SURFACE SCIENCE, 606, 154880 (2022). (DOI: 10.1016/j.apsusc.2022.154880) (abstract)
Impact of sub-grain structure on radiation resistance in additively manufactured 316L stainless steels: An atomic insight into the mechanism, CY Li and FD Chen and GJ Ge and JW Lin and ZJ Sun and MY Fan and P Huang and XB Tang, APPLIED SURFACE SCIENCE, 606, 154926 (2022). (DOI: 10.1016/j.apsusc.2022.154926) (abstract)
Interfacial modification to anomalously facilitate thermal transport through cathode-separator composite in lithium-ion batteries, JL He and WK Xian and L Tao and P Corrigan and Y Li, APPLIED SURFACE SCIENCE, 606, 155010 (2022). (DOI: 10.1016/j.apsusc.2022.155010) (abstract)
Stick-Slip Dynamics of Moir ' e Superstructures in Polycrystalline 2D Material Interfaces, X Gao and M Urbakh and O Hod, PHYSICAL REVIEW LETTERS, 129, 276101 (2022). (DOI: 10.1103/PhysRevLett.129.276101) (abstract)
Impact of random alloy fluctuations on the electronic and optical properties of (Al,Ga)N quantum wells: Insights from tight-binding calculations, R Finn and S Schulz, JOURNAL OF CHEMICAL PHYSICS, 157, 244705 (2022). (DOI: 10.1063/5.0132490) (abstract)
Homogenization of diffusion in multicomponent liquids, GY Zhang and Q Zhang and QK Li and Y Wu and CY Ji and M Li, JOURNAL OF CHEMICAL PHYSICS, 157, 244503 (2022). (DOI: 10.1063/5.0130697) (abstract)
ReaxFF-based nonadiabatic dynamics method for azobenzene derivatives, H Osthues and NL Doltsinis, JOURNAL OF CHEMICAL PHYSICS, 157, 244101 (2022). (DOI: 10.1063/5.0129699) (abstract)
Elasticity and Viscosity of hcp Iron at Earth's Inner Core Conditions From Machine Learning-Based Large-Scale Atomistic Simulations, Z Li and S Scandolo, GEOPHYSICAL RESEARCH LETTERS, 49, e2022GL101161 (2022). (DOI: 10.1029/2022GL101161) (abstract)
Ab Initio Investigation of the Hydrogen Interaction on Two Dimensional Silicon Carbide, PM Nguyen and H Van Nguyen and VT Lam and TTN Duong and TV Chong and HTT Tran, ACS OMEGA, 7, 47642-47649 (2022). (DOI: 10.1021/acsomega.2c04532) (abstract)
A molecular dynamics simulation-based laser melting behavior analysis for Ti-Al binary alloy, L Wang and YR Chen and XH Xia and ZL Zhang and T Wang and H Zhang, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2350196 (2022). (DOI: 10.1142/S0217979223501965) (abstract)
Optimally rejuvenated model binary glasses, PM Derlet and R Maass, PHYSICAL REVIEW MATERIALS, 6, 125604 (2022). (DOI: 10.1103/PhysRevMaterials.6.125604) (abstract)
Mechanical and gas adsorption properties of graphene and graphynes under biaxial strain, RB de Oliveira and DD Borges and LD Machado, SCIENTIFIC REPORTS, 12, 22393 (2022). (DOI: 10.1038/s41598-022-27069-y) (abstract)
Molecular dynamics study of corrosion behavior of iron with vacancies exposed to lead-bismuth eutectic, LM Chen and S Xu and XX He and QL Cao and BS Li, MATERIALS AND CORROSION-WERKSTOFFE UND KORROSION (2022). (DOI: 10.1002/maco.202213375) (abstract)
Deformation characteristics of solid-state benzene as a step towards understanding planetary geology, WX Zhang and X Zhang and BW Edwards and L Zhong and HJ Gao and MJ Malaska and R Hodyss and JR Greer, NATURE COMMUNICATIONS, 13, 7949 (2022). (DOI: 10.1038/s41467-022-35647-x) (abstract)
From Molecule to Device: Prediction and Validation of the Optical Orientation of Iridium Phosphors in Organic Light-Emitting Diodes, C Degitz and M Schmid and F May and J Pfister and A Auch and W Brutting and W Wenzel, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c03177) (abstract)
PB(3)Opt: Profile-based biased Bayesian optimization to select computing clusters on the cloud, TAS Camacho and VM do Rosario and OO Napoli and E Borin, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE (2022). (DOI: 10.1002/cpe.7540) (abstract)
AutoMat: Automated materials discovery for electrochemical systems, E Annevelink and R Kurchin and E Muckley and L Kavalsky and VI Hegde and V Sulzer and S Zhu and JK Pu and D Farina and M Johnson and D Gandhi and A Dave and HY Lin and A Edelman and B Ramsundar and J Saal and C Rackauckas and VR Shah and B Meredig and V Viswanathan, MRS BULLETIN (2022). (DOI: 10.1557/s43577-022-00424-0) (abstract)
Fluctuation-based fracture mechanics of heterogeneous materials, T Mulla and RJM Pellenq and FJ Ulm, PHYSICAL REVIEW E, 106, 065003 (2022). (DOI: 10.1103/PhysRevE.106.065003) (abstract)
Atomistic mechanisms of phase nucleation and propagation in a model two-dimensional system, F Shuang and PH Xiao and LM Xiong and W Gao, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 478, 20220388 (2022). (DOI: 10.1098/rspa.2022.0388) (abstract)
Influence of chemistry and structure on interfacial segregation in NbMoTaW with high-throughput atomistic simulations, I Geiger and J Luo and EJ Lavernia and PH Cao and D Apelian and TJ Rupert, JOURNAL OF APPLIED PHYSICS, 132, 235301 (2022). (DOI: 10.1063/5.0130402) (abstract)
Chemical order transitions within extended interfacial segregation zones in NbMoTaW, D Aksoy and MJ McCarthy and I Geiger and D Apelian and H Hahn and EJ Lavernia and J Luo and HL Xin and TJ Rupert, JOURNAL OF APPLIED PHYSICS, 132, 235302 (2022). (DOI: 10.1063/5.0122502) (abstract)
Interfacial properties of the hexane plus carbon dioxide plus water system in the presence of hydrophilic silica, YF Yang and MFAC Ruslan and AKN Nair and R Qiao and SY Sun, JOURNAL OF CHEMICAL PHYSICS, 157, 234704 (2022). (DOI: 10.1063/5.0130986) (abstract)
Unstructured Self-Assembled Molecular Lamella Induces Ultrafast Thermal Transfer through a Cathode/Separator Interphase in Lithium-Ion Batteries, JL He and WK Xian and L Tao and P Corrigan and Y Li, ACS APPLIED MATERIALS & INTERFACES, 14, 56268-56279 (2022). (DOI: 10.1021/acsami.2c15718Interfaces2022) (abstract)
Molecular interactions underlying the phase separation of HP1 alpha: role of phosphorylation, ligand and nucleic acid binding, C Her and TM Phan and N Jovic and U Kapoor and BE Ackermann and A Rizuan and YC Kim and J Mittal and GT Debelouchina, NUCLEIC ACIDS RESEARCH, 50, 12702-12722 (2022). (DOI: 10.1093/nar/gkac1194) (abstract)
Deciphering a structural signature of glass dynamics by machine learning, H Liu and MM Smedskjaer and M Bauchy, PHYSICAL REVIEW B, 106, 214206 (2022). (DOI: 10.1103/PhysRevB.106.214206) (abstract)
Molecular dynamics study of temperature effects on shock response and plastic deformation mechanism of CoCrFeMnNi high-entropy alloys, P Wen and G Tao, ACTA PHYSICA SINICA, 71, 246101 (2022). (DOI: 10.7498/aps.71.20221621) (abstract)
Deep learning molecular dynamics simulation on microwave high- temperature dielectric function of silicon nitride, ZQ Li and XY Tan and XL Duan and JY Zhang and JY Yang, ACTA PHYSICA SINICA, 71, 247803 (2022). (DOI: 10.7498/aps.71.20221002) (abstract)
Molecular dynamics simulation of size dependent plastic deformation mechanism of CoCrFeNiMn crystalline/amorphous dual-phase high-entropy alloys*, MR An and SL Li and MJ Su and Q Deng and HY Song, ACTA PHYSICA SINICA, 71, 243101 (2022). (DOI: 10.7498/aps.71.20221368) (abstract)
Plastic ridge formation in a compressed thin amorphous film, G Cordella and F Puosi and A Tripodo and D Leporini and A Lemaitre, PHYSICAL REVIEW MATERIALS, 6, L122601 (2022). (DOI: 10.1103/PhysRevMaterials.6.L122601) (abstract)
Atomistic structural transformation of iron single crystal under bi- axial stretching using classical molecular dynamics simulation, S Nandi and S Kumar, BULLETIN OF MATERIALS SCIENCE, 45, 252 (2022). (DOI: 10.1007/s12034-022-02842-x) (abstract)
Mechanisms of the improved stiffness of flexible polymers under impact loading, FX Chen and JT Fan and DV Hui and C Wang and FP Yuan and XL Wu, NANOTECHNOLOGY REVIEWS, 11, 3281-3291 (2022). (DOI: 10.1515/ntrev-2022-0437) (abstract)
Detecting and quantifying liquid-liquid phase separation in living cells by model-free calibrated half-bleaching, F Muzzopappa and J Hummert and M Anfossi and SA Tashev and H Dirk-Peter and F Erdel, NATURE COMMUNICATIONS, 13 (2022). (DOI: 10.1038/s41467-022-35430-y) (abstract)
Atomic-level sintering mechanism of silica aerogels at high temperatures: structure evolution and solid thermal conductivity, MY Yang and G Tang and Q Sheng and L Guo and H Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 199, 123456 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123456) (abstract)
(???????)Enhanced interfacial heat-transfer of Al2O3-MXene-silicone composite via an electrostatic self-assembly strategy, ZQ Ye and C Ji and T Yu and R Sun and XL Zeng and BY Cao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 199, 123430 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123430) (abstract)
Thermal behavior of Li electrode in all-solid-state batteries and improved performance by temperature modulation, ST Luo and YF Zhang and XY Liu and ZY Wang and AR Fan and HD Wang and WG Ma and LY Zhu and X Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 199, 123450 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123450) (abstract)
Thermal conductivity of non-stoichiometric Li2TiO3, M Sanjeev and MR Gilbert and ST Murphy, JOURNAL OF NUCLEAR MATERIALS, 572, 154037 (2022). (DOI: 10.1016/j.jnucmat.2022.154037) (abstract)
Liquid-Liquid Transition in Water from First Principles, TE Gartner and PM Piaggi and R Car and AZ Panagiotopoulos and PG Debenedetti, PHYSICAL REVIEW LETTERS, 129, 255702 (2022). (DOI: 10.1103/PhysRevLett.129.255702) (abstract)
Diffusion of a tracer in a dense mixture of soft particles connected to different thermostats, M Jardat and V Dahirel and P Illien, PHYSICAL REVIEW E, 106, 064608 (2022). (DOI: 10.1103/PhysRevE.106.064608) (abstract)
New Insights into the Volume Isotope Effect of Ice Ih from Polarizable Many-Body Potentials, S Rash and EO Jonsson and H Jonsson and J Meyer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 11831-11836 (2022). (DOI: 10.1021/acs.jpclett.2c03212) (abstract)
Crystal Orientation Effect on the Irradiation Mechanical Properties and Deformation Mechanism of a-Fe: Molecular Dynamic Simulations, X Huang and J Ding and K Song and SQ Lu and ZY Zhang and LS Wang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022). (DOI: 10.1007/s11665-022-07730-3) (abstract)
Interaction between Hydrated Smectite Clay Particles as a Function of Salinity (0-1 M) and Counterion Type (Na, K, Ca), XY Shen and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 20990-20997 (2022). (DOI: 10.1021/acs.jpcc.2c0463620990J) (abstract)
An emb e dde d-atom method potential for studying the properties of Fe- Pb solid-liquid interface, YW Lei and JD Zhang and YE Zhang and XY Li and YC Xu and XB Wu and M Sun and CS Liu and ZG Wang, JOURNAL OF NUCLEAR MATERIALS, 572, 154041 (2022). (DOI: 10.1016/j.jnucmat.2022.154041) (abstract)
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Thermal conductivity of non-stoichiometric Li 2 TiO 3, M Sanjeev and MR Gilbert and ST Murphy, JOURNAL OF NUCLEAR MATERIALS, 572, 154037 (2022). (DOI: 10.1016/j.jnucmat.2022.154037) (abstract)
Lattice dynamics and elastic properties of alpha-U at high-temperature and high-pressure by machine learning potential simulations, H Wang and XL Pan and YF Wang and XR Chen and YX Wang and HY Geng, JOURNAL OF NUCLEAR MATERIALS, 572, 154029 (2022). (DOI: 10.1016/j.jnucmat.2022.154029) (abstract)
Lattice dynamics and elastic properties of ?-U at high-temperature and high-pressure by machine learning potential simulations, H Wang and XL Pan and YF Wang and XR Chen and YX Wang and HY Geng, JOURNAL OF NUCLEAR MATERIALS, 572, 154029 (2022). (DOI: 10.1016/j.jnucmat.2022.154029) (abstract)
Molecular dynamics study on the interfacial characteristics in the process of sub/supercritical evaporation, SW Yang and GL Guo and MR Wei, JOURNAL OF MOLECULAR LIQUIDS, 368, 120693 (2022). (DOI: 10.1016/j.molliq.2022.120693) (abstract)
Effects of carbon nanotube on methane hydrate formation by molecular dynamics simulation, TY Li and N Liu and JL Huang, JOURNAL OF MOLECULAR LIQUIDS, 368, 120621 (2022). (DOI: 10.1016/j.molliq.2022.120621) (abstract)
Investigation of the effect of pristine and functionalized carbon nanotubes in cellulose acetate butyrate for mixed-gas separation: A molecular simulation study, B Barzegar and F Feyzi, JOURNAL OF MOLECULAR LIQUIDS, 368, 120788 (2022). (DOI: 10.1016/j.molliq.2022.120788) (abstract)
Electronic-level deciphering of the desalination mechanism of high- performance graphenylene membranes, K Meng and YT Niu and JJ Xu and YX Ma and CH Zhang and S Ming and XH Yu and J Rong and HY Hou, JOURNAL OF MEMBRANE SCIENCE, 664, 121068 (2022). (DOI: 10.1016/j.memsci.2022.121068) (abstract)
Influence of chain length on structural properties of carbon molecular sieving membranes and their effects on CO2, CH4 and N2 adsorption: A molecular simulation study, S Dasgupta and M Rajasekaran and PK Roy and FM Thakkar and AD Pathak and KG Ayappa and PK Maiti, JOURNAL OF MEMBRANE SCIENCE, 664, 121044 (2022). (DOI: 10.1016/j.memsci.2022.121044) (abstract)
Phase-Separation-Induced Porous Hydrogels from Amphiphilic Triblock Copolymer with High Permeability and Mechanical Strength, MZ Lu and F Liu and R Tan and ZH Xiao and XH Dong and H Wang and LQ Tang and TJ Chen and ZL Wu and W Hong and TL Sun, CHEMISTRY OF MATERIALS, 34, 10995-11006 (2022). (DOI: 10.1021/acs.chemmater.2c03004) (abstract)
Tuning mechanical behavior of polymer materials via multi-arm crosslinked network architectures, PJ Hayes and D Konkolewicz and MB Zanjani, PHYSICAL REVIEW MATERIALS, 6, 125602 (2022). (DOI: 10.1103/PhysRevMaterials.6.125602) (abstract)
Failure and Mechanical Properties of Glassy Diblock Copolymer Thin Films, TR Zhang and N Wang and RA Riggleman, MACROMOLECULES, 55, 10880-10890 (2022). (DOI: 10.1021/acs.macromol.2c01031) (abstract)
Alginate Fiber-Grafted Polyetheramine-Driven High Ion-Conductive and Flame-Retardant Separator and Solid Polymer Electrolyte for Lithium Metal Batteries, YR Wang and TM Fang and SY Wang and C Wang and DH Li and YZ Xia, ACS APPLIED MATERIALS & INTERFACES, 14, 56780-56789 (2022). (DOI: 10.1021/acsami.2c16599) (abstract)
A noise-robust data assimilation method for crystal structure determination using powder diffraction intensity, S Yoshikawa and R Sato and R Akashi and S Todo and S Tsuneyuki, JOURNAL OF CHEMICAL PHYSICS, 157, 224112 (2022). (DOI: 10.1063/5.0125553) (abstract)
Mechanically Stable Ultrathin Layered Graphene Nanocomposites Alleviate Residual Interfacial Stresses: Implications for Nanoelectromechanical Systems, M Vassaux and WA Muller and JL Suter and A Vijayaraghavan and PV Coveney, ACS APPLIED NANO MATERIALS, 5, 17969-17976 (2022). (DOI: 10.1021/acsanm.2c03955) (abstract)
Insights into nonvolatile resistive switching in monolayer hexagonal boron nitride, S Mitra and S Mahapatra, JOURNAL OF APPLIED PHYSICS, 132, 224302 (2022). (DOI: 10.1063/5.0128682) (abstract)
Effects of Carbon Nanotube Diameter on the Fabrication and Performance of Collagen-Inspired Carbon Nanotube Films, QF Yin and P Liu and L Gao and Y Liu and YA Yuan and ZQ Zhang, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 14 (2022). (DOI: 10.1142/S175882512250048X) (abstract)
Tribological gain enabled by the synergy of copper nanoparticles and friction induced in situ tribo-click reaction, HZ Xu and LY Bao and XG Wang and R Dong and A Xie and QL Yu and Q Chen and MR Cai and F Zhou and YM Liang and WM Liu, JOURNAL OF MATERIALS CHEMISTRY A, 10, 25730-25739 (2022). (DOI: 10.1039/d2ta06570c) (abstract)
Functionalized electrodes embedded in nanopores: read-out enhancement?, M Fyta, CHEMISTRY-AN ASIAN JOURNAL (2022). (DOI: 10.1002/asia.202200916) (abstract)
Inclusion Polymerization of Pyrrole and Ethylenedioxythiophene in Assembled Triphenylamine Bis-Urea Macrocycles, MF Islam and E Adame- Ramirez and ER Williams and P Kittikhunnatham and A Wijesekera and ST Zhang and T Ge and M Stefik and MD Smith and PJ Pellechia and AB Greytak and LS Shimizu, MACROMOLECULES, 55, 11013-11022 (2022). (DOI: 10.1021/acs.macromol.2c02042) (abstract)
Ab initio molecular dynamics study of proton transport in imidazolium- based ionic liquids with added imidazole, AA Moses and C Arntsen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022). (DOI: 10.1039/d2cp03262g) (abstract)
Quantum uncertainty effects in the dynamics of supercooled liquids: A molecular dynamics study, G Krishnan and U Harbola, PHYSICAL REVIEW E, 106, 064604 (2022). (DOI: 10.1103/PhysRevE.106.064604) (abstract)
A novel method for investigation of the impact of sterilization by gamma radiation on polycaprolactone scaffold, M Hoseini and S Hamidi and A Mohammadi and E Salehi, FRONTIERS IN PHYSICS, 10, 1071269 (2022). (DOI: 10.3389/fphy.2022.1071269) (abstract)
Elucidating the Structural, Electronic, Elastic, and Optical Properties of Bulk and Monolayer MoS2 Transition-Metal Dichalcogenides: A DFT Approach, SA Yamusa and A Shaari and NAM Alsaif and IM Alsalamah and I Isah and N Rekik, ACS OMEGA, 7, 45719-45731 (2022). (DOI: 10.1021/acsomega.2c07030) (abstract)
Microscopic Insights and Optimization of the CH4-CO2 Replacement in Natural Gas Hydrates, YL Zhang and M Cui and DX Li and GM Xin, ACS OMEGA, 7, 47239-47250 (2022). (DOI: 10.1021/acsomega.2c06502) (abstract)
Thirty Milliseconds in the Life of a Supercooled Liquid, C Scalliet and B Guiselin and L Berthier, PHYSICAL REVIEW X, 12, 041028 (2022). (DOI: 10.1103/PhysRevX.12.041028) (abstract)
Atomic-Level Structure of Zinc-Modified Cementitious Calcium Silicate Hydrate, A Morales-Melgares and Z Casar and P Moutzouri and A Venkatesh and M Cordova and AK Mohamed and KL Scrivener and P Bowen and L Emsley, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 22915-22924 (2022). (DOI: 10.1021/jacs.2c06749) (abstract)
Modeling Short-Range and Three-Membered Ring Structures in Lithium Borosilicate Glasses Using a Machine-Learning Potential, S Urata, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 21507-21517 (2022). (DOI: 10.1021/acs.jpcc.2c07597) (abstract)
Antioxidant and Neuroprotective Effects of the First Tryptophyllin Found in Snake Venom (Bothrops moojeni), A Dematei and SR Costa and DC Moreira and EA Barbosa and LFF Albuquerque and AG Vasconcelos and T Nascimento and PC Silva and AE Silva-Carvalho and F Saldanha-Araujo and MCS Mancini and LGS Ponte and RMN Bezerra and FM Simabuco and A Batagin- Neto and G Brand and TKS Borges and P Eaton and JRSA Leite, JOURNAL OF NATURAL PRODUCTS, 85, 2695-2705 (2022). (DOI: 10.1021/acs.jnatprod.2c00304) (abstract)
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Molecular cluster analysis using local order parameters selected by machine learning, KZ Takahashi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 658-672 (2022). (DOI: 10.1039/d2cp03696g) (abstract)
Internal mechanical dissipation mechanisms in amorphous silicon, C Levesque and S Roorda and F Schiettekatte and N Mousseau, PHYSICAL REVIEW MATERIALS, 6, 123604 (2022). (DOI: 10.1103/PhysRevMaterials.6.123604) (abstract)
The Role of the Extrafibrillar Volume on the Mechanical Properties of Molecular Models of Mineralized Bone Microfibrils, ACS de Alcantara and LC Felix and DS Galvao and P Sollero and MS Skaf, ACS BIOMATERIALS SCIENCE & ENGINEERING (2022). (DOI: 10.1021/acsbiomaterials.2c00728) (abstract)
Molecular simulation of the adsorption of the hydration inhibitor N1,N1'-(ethane-1,2-diethyl)bis(N1-(2-aminoethyl)ethane-1,2-diamine onto montmorillonite, S Yuan and X Zhao and RC Cheng and YZ Qu and JW Xue and Y Li and JS Sun and JF Xu, CLAY MINERALS, 57, 192-201 (2022). (DOI: 10.1180/clm.2022.37) (abstract)
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To thread or not to thread? Effective potentials and threading interactions between asymmetric ring polymers, R Stano and CN Likos and J Smrek, SOFT MATTER, 19, 17-30 (2022). (DOI: 10.1039/d2sm01177h) (abstract)
Facet Selectivity of Cetyltrimethyl Ammonium Bromide Surfactants on Gold Nanoparticles Studied Using Molecular Simulations, AF Qadikolae and S Sharma, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 10249-10255 (2022). (DOI: 10.1021/acs.jpcb.2c06236) (abstract)
Lightweight, Thermally Insulating, Fire-Proof Graphite-Cellulose Foam, CJ Chen and YB Zhou and WQ Xie and TT Meng and XP Zhao and ZQ Pang and QY Chen and DP Liu and RL Wang and VA Yang and HL Zhang and H Xie and UH Leiste and WL Fourney and SM He and ZY Cai and ZQ Ma and T Li and LB Hu, ADVANCED FUNCTIONAL MATERIALS (2022). (DOI: 10.1002/adfm.202204219) (abstract)
Democratizing the Assessment of Thermal Robustness of Metal-Organic Frameworks, S Bonakala and A Abutaha and P Elumalai and A Samara and S Mansour and F El-Mellouhi, ACS OMEGA, 7, 46515-46523 (2022). (DOI: 10.1021/acsomega.2c05345) (abstract)
AtomAI framework for deep learning analysis of image and spectroscopy data in electron and scanning probe microscopy, M Ziatdinov and A Ghosh and CY Wong and SV Kalinin, NATURE MACHINE INTELLIGENCE, 4, 1101-1112 (2022). (DOI: 10.1038/s42256-022-00555-8) (abstract)
Stochastic Resetting for Enhanced Sampling, O Blumer and S Reuveni and B Hirshberg, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 11230-11236 (2022). (DOI: 10.1021/acs.jpclett.2c0305511230) (abstract)
Molecular Dynamics Simulation of the Thermal Diffusion Effect in n-Alkane Binary Mixtures, FX Chen and H Nasrabadi, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 10164-10171 (2022). (DOI: 10.1021/acs.jpcb.2c0512110164J) (abstract)
Accelerating filtration by introducing an oscillation paradigm and its atomistic origin, N Li and ZM Feng and HJ Lin and JX Zhu and K Xu, JOURNAL OF MATERIALS CHEMISTRY A, 11, 297-304 (2022). (DOI: 10.1039/d2ta06245c) (abstract)
Structural Features and Nonlinear Rheology of Self-Assembled Networks of Cross-Linked Semiflexible Polymers, S Syed and FC MacKintosh and JL Shivers, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 10741-10749 (2022). (DOI: 10.1021/acs.jpcb.2c05439) (abstract)
Plasma Oxidation of Copper: Molecular Dynamics Study with Neural Network Potentials, YT Xia and P Sautet, ACS NANO, 16, 20680-20692 (2022). (DOI: 10.1021/acsnano.2c07712) (abstract)
Insights and Heuristics for Predicting Diffusion Rates of Chemical Warfare Agents in Zirconium Metal-Organic Frameworks, BC Bukowski and RQ Snurr, ACS APPLIED MATERIALS & INTERFACES, 14, 55608-55615 (2022). (DOI: 10.1021/acsami.2c17313) (abstract)
Large-scale atomistic simulation of quantum effects in SrTiO3 from first principles, HY Wu and R He and Y Lu and ZC Zhong, PHYSICAL REVIEW B, 106, 224102 (2022). (DOI: 10.1103/PhysRevB.106.224102) (abstract)
Molecular dynamics simulation of structural evolution in crystalline and amorphous CuZr alloys upon ultrafast laser irradiation, D Iabbaden and J Amodeo and C Fusco and F Garrelie and JP Colombier, PHYSICAL REVIEW MATERIALS, 6, 126001 (2022). (DOI: 10.1103/PhysRevMaterials.6.126001) (abstract)
Influence of an N,N,N-Trimethyl-1-adamantyl Ammonium (TMAda plus ) Structure Directing Agent on Al Distributions and Pair Features in Chabazite Zeolite, XY Wang and YJ Wang and A Moini and R Gounder and EJ Maginn and WF Schneider, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c01465) (abstract)
Fluctuations at Metal Halide Perovskite Grain Boundaries Create Transient Trap States: Machine Learning Assisted Ab Initio Analysis, OV Prezhdo and YF Wu and DY Liu and WB Chu and BP Wang and AS Vasenko, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c16203) (abstract)
Molecular dynamics simulation of adsorption and separation of xylene isomers by Cu-HKUST-1, GJ Ji and T Xiang and XQ Zhou and L Chen and ZH Zhang and BB Lu and XJ Zhou, RSC ADVANCES, 12, 35290-35299 (2022). (DOI: 10.1039/d2ra06873g) (abstract)
TADA: The Topology-Accommodating Direction Assignment Algorithm for Liquid Crystals, S Saha and A Acharya and GJ Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00826) (abstract)
Clogging and Unclogging of Hydrocarbon-Contaminated Nanochannels, Z Javdani and N Hassani and F Faraji and R Zhou and C Sun and B Radha and E Neyts and FM Peeters and M Neek-Amal, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 11454-11463 (2022). (DOI: 10.1021/acs.jpclett.2c03016) (abstract)
Friend or Foe? Revising the Role of Oxygen in the Tribological Performance of Solid Lubricant MoS2, A Bondarev and I Ponomarev and R Muydinov and T Polcar, ACS APPLIED MATERIALS & INTERFACES, 14, 55051-55061 (2022). (DOI: 10.1021/acsami.2c15706) (abstract)
Grain boundary sliding and distortion on a nanosecond timescale induce trap states in CsPbBr3: ab initio investigation with machine learning force field, DY Liu and YF Wu and AS Vasenko and OV Prezhdo, NANOSCALE, 15, 285-293 (2022). (DOI: 10.1039/d2nr05918e) (abstract)
DNA Droplets: Intelligent, Dynamic Fluid, H Udono and J Gong and Y Sato and M Takinoue, ADVANCED BIOLOGY (2022). (DOI: 10.1002/adbi.202200180) (abstract)
Innovative Insight into O2/N2 Permeation Behavior through an Ionomer Film in Cathode Catalyst Layers of Polymer Electrolyte Membrane Fuel Cells, JB You and XJ Cheng and HY Li and JW Yin and XH Yan and GH Wei and SY Shen and JL Zhang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11444-11453 (2022). (DOI: 10.1021/acs.jpclett.2c03210) (abstract)
Insight into the Interaction of Furfural with Metallic Surfaces in the Electrochemical Hydrogenation Process, T Lenk and S Rabet and M Sprick and G Raabe and U Schroder, CHEMPHYSCHEM (2022). (DOI: 10.1002/cphc.202200614) (abstract)
Discovery of multimechanisms of screw dislocation interaction in bcc iron from open-ended saddle point searches, XY Wang and YF Wang and W Cai and HX Xu, PHYSICAL REVIEW MATERIALS, 6, 123602 (2022). (DOI: 10.1103/PhysRevMaterials.6.123602) (abstract)
Molecular dynamics simulations of austenite-martensite interface migration in NiTi alloy, G Plummer and MI Mendelev and JW Lawson, PHYSICAL REVIEW MATERIALS, 6, 123601 (2022). (DOI: 10.1103/PhysRevMaterials.6.123601) (abstract)
Microscopic revelation of the solid-gas coupling and Knudsen effect on the thermal conductivity of silica aerogel with inter-connected pores, J Liu and P Buahom and C Lu and HY Yu and CB Park, SCIENTIFIC REPORTS, 12, 21034 (2022). (DOI: 10.1038/s41598-022-24133-5) (abstract)
Cohesin and CTCF control the dynamics of chromosome folding, P Mach and PI Kos and YX Zhan and J Cramard and S Gaudin and J Tunnermann and E Marchi and J Eglinger and J Zuin and M Kryzhanovska and S Smallwood and L Gelman and G Roth and EP Nora and G Tiana and L Giorgetti, NATURE GENETICS (2022). (DOI: 10.1038/s41588-022-01232-7) (abstract)
Deformation behavior of single-crystal magnesium during Nano-ECAP simulation, AH Altoyuri and J Syarif and Z Sajuri, HELIYON, 8, e11837 (2022). (DOI: 10.1016/j.heliyon.2022.e11837) (abstract)
Aqueous Proton Transportation in Graphene-Based Nanochannels, HM Duan and ZX Ying and LL Tian and YH Cheng and L Shi, LANGMUIR (2022). (DOI: 10.1021/acs.langmuir.2c02773) (abstract)
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High-Density Nanowells Formation in Ultrafast Laser-Irradiated Thin Film Metallic Glass, M Prudent and D Iabbaden and F Bourquard and S Reynaud and Y Lack and A Borroto and JF Pierson and F Garrelie and JP Colombier, NANO-MICRO LETTERS, 14 (2022). (DOI: 10.1007/s40820-022-00850-4) (abstract)
High-Pressure Lubrication of Polyethylethylene by Molecular Dynamics Approach, R Katsukawa and L Van Sang and E Tomiyama and H Washizu, TRIBOLOGY LETTERS, 70, 101 (2022). (DOI: 10.1007/s11249-022-01638-8) (abstract)
Optimized Page Fault Handling During RDMA, A Psistakis and N Chrysos and F Chaix and M Asiminakis and M Gianioudis and P Xirouchakis and V Papaefstathiou and M Katevenis, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 33, 3990-4005 (2022). (DOI: 10.1109/TPDS.2022.3175666) (abstract)
A stochastic study of the deformation and failure strain of Au bi- crystalline nanowires with a longitudinal twin boundary, R Polisetty and D Mordehai, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 169, 105061 (2022). (DOI: 10.1016/j.jmps.2022.105061) (abstract)
Modeling of nonuniform thermal deformation and high thermal stability design method for precision instruments, YJ Wang and RJ Li and P Yao and ZY Cheng and QS Pan, MEASUREMENT SCIENCE AND TECHNOLOGY, 33, 125014 (2022). (DOI: 10.1088/1361-6501/ac87c3) (abstract)
Molecular-scale investigation on relationship between thermal conductivity and the structure of crosslinked epoxy resin, YB Zhao and G Kikugawa and Y Kawagoe and K Shirasu and T Okabe, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 198, 123429 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123429) (abstract)
Localization and macroscopic instability in nanoporous metals, ZT Sun and TF Guo and KI Elkhodary and H Yang and NA Zhou and S Tang, ACTA MECHANICA SINICA, 38, 121538 (2022). (DOI: 10.1007/s10409-022-21538-x) (abstract)
Shear-driven reactions of organosulfur compounds on ferrous surfaces: A molecular dynamics study, K Mohammadtabar and SJ Eder and N Dorr and A Martini, TRIBOLOGY INTERNATIONAL, 176, 107922 (2022). (DOI: 10.1016/j.triboint.2022.107922) (abstract)
A potential C-S-H nucleation mechanism: atomistic simulations of the portlandite to C-S-H transformation, XM Aretxabaleta and J Lopez- Zorrilla and C Labbez and I Etxebarria and H Manzano, CEMENT AND CONCRETE RESEARCH, 162, 106965 (2022). (DOI: 10.1016/j.cemconres.2022.106965) (abstract)
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Molecular dynamics simulation of the tensile response and deformation mechanism of diamond/TiC combinations, JH Zhou and YF Li and CY Lu and HX Li and WJ Zheng and YH Ma and ZL Gao and JG Yang and YM He, COMPUTATIONAL MATERIALS SCIENCE, 215, 111779 (2022). (DOI: 10.1016/j.commatsci.2022.111779) (abstract)
A tungsten deep neural-network potential for simulating mechanical property degradation under fusion service environment, XY Wang and YA Wang and LF Zhang and FZ Dai and H Wang, NUCLEAR FUSION, 62, 126013 (2022). (DOI: 10.1088/1741-4326/ac888b) (abstract)
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Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires, SSMN Souq and FA Ghasemi and MMS Fakhrabadi, COMPUTATIONAL MATERIALS SCIENCE, 215, 111807 (2022). (DOI: 10.1016/j.commatsci.2022.111807) (abstract)
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Hierarchical multiscale crystal plasticity framework for plasticity and strain hardening of multi-principal element alloys, QH Fang and WZ Lu and Y Chen and H Feng and PK Liaw and J Li, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 169, 105067 (2022). (DOI: 10.1016/j.jmps.2022.105067) (abstract)
Stabilizing defective coherent twin boundaries for strong and stable nanocrystalline nanotwinned Cu, GY Li and Y Yang and BY Gou and JY Zhang and J Li and YQ Wang and LF Cao and G Liu and XD Ding and J Sun, ACTA MATERIALIA, 241, 118368 (2022). (DOI: 10.1016/j.actamat.2022.118368) (abstract)
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Revealing the influence of carbon on shear-coupled grain boundary migrationin alpha-iron via molecular dynamics simulations, C Wang and Y Wang and ZT Yu and J Yin and WS Lai, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085001 (2022). (DOI: 10.1088/1361-651X/ac919a) (abstract)
Surface-Roughness-Induced Control of the Interfacial Failure Mode and Bonding Strength: Atomistic Case Study in an Asphalt-Aggregate System, Z Du and XY Zhu, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 34, 04022334 (2022). (DOI: 10.1061/(ASCE)MT.1943-5533.0004507) (abstract)
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On the properties and deterioration mechanism of fibre-matrix interfaces of FRP composites under coupled thermal-mechanical actions, K Lin and T Yu, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 163, 107211 (2022). (DOI: 10.1016/j.compositesa.2022.107211) (abstract)
Unusual effect of high pressures on phase transformations in Ni62Nb38 alloy, BN Galimzyanov and MA Doronina and AV Mokshin, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 171, 110995 (2022). (DOI: 10.1016/j.jpcs.2022.110995) (abstract)
Machine learning-generated TIP4P-BGWT model for liquid and supercooled water, J Wang and YG Zheng and HW Zhang and HF Ye, JOURNAL OF MOLECULAR LIQUIDS, 367, 120459 (2022). (DOI: 10.1016/j.molliq.2022.120459) (abstract)
Crack mediated dislocation activities in Al/Ti nanolayered composites: an atomistic study, SK Maurya and S Chandra and JF Nie and A Alankar, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085005 (2022). (DOI: 10.1088/1361-651X/ac99d0) (abstract)
In silico study of liquid crystalline phases formed by bent-shaped molecules with excluded volume type interactions, P Kubala and W Tomczyk and M Ciesla, JOURNAL OF MOLECULAR LIQUIDS, 367, 120156 (2022). (DOI: 10.1016/j.molliq.2022.120156) (abstract)
Molecular dynamics simulations on photoinduced switchable Tg and self- healing behaviors of azobenzene-containing polymers, YQ Zhang and H Yang and YG Sun and XR Zheng and YF Guo, COMPUTATIONAL MATERIALS SCIENCE, 215, 111810 (2022). (DOI: 10.1016/j.commatsci.2022.111810) (abstract)
Origin of variable propensity for anomalous slip in body-centered cubic metals, R Groger, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085007 (2022). (DOI: 10.1088/1361-651X/ac9b79) (abstract)
Investigations on microstructure and mechanical properties of boron nitride fiber using experimental and numerical methods, Y Liu and YC Pan and DQ Yin and SF Song and LY Lin and XL Qi and R Li and MX Zhang and JY Yao, MATERIALS TODAY COMMUNICATIONS, 33, 104554 (2022). (DOI: 10.1016/j.mtcomm.2022.104554) (abstract)
Graphene multilayers nanoribbons with chirality from molecular dynamics, FZ Zanane and K Sadki and LB Drissi and EH Saidi and M Bousmina, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID- STATE MATERIALS, 286, 115982 (2022). (DOI: 10.1016/j.mseb.2022.115982) (abstract)
Coupling hybrid membrane capacitive deionization (HMCDI) with electric- enhanced direct contact membrane distillation (EE-DCMD) for lithium/cobalt separation and concentration, LJ Jiang and L Zhu and L Chen and Y Ding and W Zhang and S Brice, SEPARATION AND PURIFICATION TECHNOLOGY, 302, 122082 (2022). (DOI: 10.1016/j.seppur.2022.122082) (abstract)
Reaction mechanism of core-shell Al@SiO2 nanoparticles from molecular dynamics simulations, JP Zhang and EP Wang and CL Yu and JP Xie and CM Tang and Y Jia, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085009 (2022). (DOI: 10.1088/1361-651X/ac9d55) (abstract)
Molecular dynamics simulation of glass transition and thermal stability of novel silicone elastomer and its nanocomposites, JJ Qu and K Gao and GY Hou and LQ Zhang and YL Lu and J Liu, MATERIALS TODAY COMMUNICATIONS, 33, 104517 (2022). (DOI: 10.1016/j.mtcomm.2022.104517) (abstract)
Modeling Atomistic Dynamic Fracture Mechanisms Using a Progressive Transformer Diffusion Model, MJ Buehler, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 89, 121009 (2022). (DOI: 10.1115/1.4055730) (abstract)
Prediction and screening of glass properties based on high-throughput molecular dynamics simulations and machine learning, Y Yang and J Han and H Zhai and JR Chen and Q Jiang and SY Chen and B Li and X Cao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 597, 121927 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121927) (abstract)
A Stochastic Reduced-Order Model for Statistical Microstructure Descriptors Evolution, A Tran and T Wildey and J Sun and DH Liu and Y Wang, JOURNAL OF COMPUTING AND INFORMATION SCIENCE IN ENGINEERING, 22, 061005 (2022). (DOI: 10.1115/1.4054237) (abstract)
Molecular dynamics simulations of Mo nanoparticles sputtering under irradiation, C Panetier and A Ruiz-Moreno and F Rossi and T Roubille and G Zerovnik and A Plompen and N Moncoffre and Y Pipon, PHYSICA SCRIPTA, 97, 125003 (2022). (DOI: 10.1088/1402-4896/ac9c9f) (abstract)
Mixing effect in Zr-Cu metallic liquids, XA Luo and H Kang and XF Niu and JW Qiao and KK Song and WM Wang and JY Qin and SP Pan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085011 (2022). (DOI: 10.1088/1361-651X/ac9d56) (abstract)
Dislocation nucleation mechanisms during nanoindentation of concentrated FeNiCr alloys: unveiling the effects of Cr through molecular simulations, FJ Dominguez-Gutierrez and A Ustrzycka and QQ Xu and R Alvarez-Donado and S Papanikolaou and MJ Alava, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085010 (2022). (DOI: 10.1088/1361-651X/ac9d54) (abstract)
Exploring the thermal conductivity and mechanical properties of BN- doped graphyne, AE Senturk and G Akgun, JOURNAL OF MOLECULAR MODELING, 28, 383 (2022). (DOI: 10.1007/s00894-022-05379-2) (abstract)
Effect of groove-textured 4H-SiC on the deformation behavior of deposited film using molecular dynamics, LH Xue and G Feng and B Gao and S Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 1100 (2022). (DOI: 10.1007/s00339-022-06245-x) (abstract)
The concealed solid-solid structural phase transition of Fe70Ni10Cr20 under high pressure, CK Li and ZW Luo and Z Tian and KJ Dong, MATERIALS TODAY COMMUNICATIONS, 33, 104499 (2022). (DOI: 10.1016/j.mtcomm.2022.104499) (abstract)
Phase Behavior of Polymer-Grafted Nanoparticles in Homopolymer Blends from Simulations, AP Santos and AL Frischknecht, MACROMOLECULES, 55, 10245-10254 (2022). (DOI: 10.1021/acs.macromol.2c01684) (abstract)
Specific Ion and Electric Field Controlled Diverse Ion Distribution and Electroosmotic Transport in a Polyelectrolyte Brush Grafted Nanochannel, TH Pial and S Das, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 10543-10553 (2022). (DOI: 10.1021/acs.jpcb.2c05524) (abstract)
Electric Field-Driven Ultraefficient Li+/Mg2+Separation through Graphyne Membrane, JJ Li and F Fang and Y Zhang and ZY Dai and JQ Hu and QQ Zhou and GB Zhou and Z Yang, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 18080-18089 (2022). (DOI: 10.1021/acs.iecr.2c03252) (abstract)
Applying a generic and fast coarse-grained molecular dynamics model to extensively study the mechanical behavior of polymer nanocomposites, M Ries and J Seibert and P Steinmann and S Pfaller, EXPRESS POLYMER LETTERS, 16, 1304-1321 (2022). (DOI: 10.3144/expresspolymlett.2022.94) (abstract)
Molecular Dynamics Study of Interfacial Properties for Crude Oil with Pure and Impure CH4, ZZ Dong and XL Ma and HB Xu and WR Li and SH Qian and ZB Wang and ZX Liu and G Lei, APPLIED SCIENCES-BASEL, 12, 12239 (2022). (DOI: 10.3390/app122312239) (abstract)
The Influence of Carbides on Atomic-Scale Mechanical Properties of Carbon Steel: A Molecular Dynamics Study, L Zhang and LL Yang and K Sun and PJ Zhu and KR Chen, NANOMATERIALS, 12, 4179 (2022). (DOI: 10.3390/nano12234179) (abstract)
Hedgehog, Chamomile, and Multipetal Polymeric Structures on the Nanoparticle Surface: Computer Modelling, ZR Saraev and AA Lazutin and VV Vasilevskaya, MOLECULES, 27, 8535 (2022). (DOI: 10.3390/molecules27238535) (abstract)
Molecular Dynamics Simulations of the Mechanical Properties of Cellulose Nanocrystals-Graphene Layered Nanocomposites, XL Zhang and ZY Chen and LY Lu and JK Wang, NANOMATERIALS, 12, 4170 (2022). (DOI: 10.3390/nano12234170) (abstract)
Friction and Wear in Nanoscratching of Single Crystals: Effect of Adhesion and Plasticity, JQ Hu and QL Zeng, NANOMATERIALS, 12, 4191 (2022). (DOI: 10.3390/nano12234191) (abstract)
Mechanism of Hexane Displaced by Supercritical Carbon Dioxide: Insights from Molecular Simulations, JS Song and ZY Zhu and L Liu, MOLECULES, 27, 8340 (2022). (DOI: 10.3390/molecules27238340) (abstract)
Molecular Dynamics Study on Structure, Vibrational Properties, and Transport Coefficients of Liquid Alumina, XL Zhou and YF Zhou and Y Deng and YM Zhang, MATERIALS, 15, 8370 (2022). (DOI: 10.3390/ma15238370) (abstract)
Thermal Properties of Porous Silicon Nanomaterials, AS Fedorov and AS Teplinskaia, MATERIALS, 15, 8678 (2022). (DOI: 10.3390/ma15238678) (abstract)
Cooling-Rate Computer Simulations for the Description of Crystallization of Organic Phase-Change Materials, VM Nazarychev and AD Glova and SV Larin and AV Lyulin and SV Lyulin and AA Gurtovenko, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 14576 (2022). (DOI: 10.3390/ijms232314576) (abstract)
Rational Design of Solid Polymer Electrolyte Based on Ionic Liquid Monomer for Supercapacitor Applications via Molecular Dynamics Study, B Demir and KY Chan and S Livi, POLYMERS, 14, 5106 (2022). (DOI: 10.3390/polym14235106) (abstract)
Enthalpic Interactions and Solution Behaviors of Solvent-Free Polymer Brushes, YJ Chen and HY Yu, POLYMERS, 14, 5237 (2022). (DOI: 10.3390/polym14235237) (abstract)
Stochastic atomic modeling and optimization with fullrmc, B Aoun, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 55, 1664-1676 (2022). (DOI: 10.1107/S1600576722008536) (abstract)
Structure and Thermophysical Properties of Molten Calcium-Containing Multi-Component Chlorides by Using Specific BMH Potential Parameters, XL Wei and DD Chen and SL Liu and WL Wang and J Ding and JF Lu, ENERGIES, 15, 8878 (2022). (DOI: 10.3390/en15238878) (abstract)
Modulating Directional Movement of Graphene Nanoflake Using a Channel, R Li and B An and JH Liu and Q Peng, CRYSTALS, 12, 1830 (2022). (DOI: 10.3390/cryst12121830) (abstract)
Molecular dynamics study of liquid-vapor transition in underwater electrical wire explosion, ZG Liu and C Xu and YY Fu and P Wang and XB Zou and XX Wang, PHYSICS OF PLASMAS, 29, 123503 (2022). (DOI: 10.1063/5.0122202) (abstract)
Strengthening Modulus and Softening Strength of Nanoporous Gold in Multiaxial Tension: Insights from Molecular Dynamics, JJ Li and J Li and YH Chen and J Chen, NANOMATERIALS, 12, 4381 (2022). (DOI: 10.3390/nano12244381) (abstract)
The Challenges of Modeling Defect Behavior and Plasticity across Spatial and Temporal Scales: A Case Study of Metal Bilayer Impact, L Granger and MJ Chen and D Brenner and M Zikry, METALS, 12, 2036 (2022). (DOI: 10.3390/met12122036) (abstract)
Chirality-Dependent and Intrinsic Auxeticity for Single-Walled Carbon Nanotubes, HN Zhang and Y Fan and HS Shen, MATERIALS, 15, 8720 (2022). (DOI: 10.3390/ma15248720) (abstract)
Deformation Behavior of Crystalline Cr-Ni Multilayer Coatings by Using Molecular Dynamics Simulation, KJ Seo and DE Kim, LUBRICANTS, 10, 357 (2022). (DOI: 10.3390/lubricants10120357) (abstract)
Temperature and Crystalline Orientation-Dependent Plastic Deformation of FeNiCrCoMn High-Entropy Alloy by Molecular Dynamics Simulation, F Yang and J Cai and Y Zhang and JP Lin, METALS, 12, 2138 (2022). (DOI: 10.3390/met12122138) (abstract)
Incipience of Plastic Flow in Aluminum with Nanopores: Molecular Dynamics and Machine-Learning-Based Description, AE Mayer and PN Mayer and MV Lekanov and BA Panchenko, METALS, 12, 2158 (2022). (DOI: 10.3390/met12122158) (abstract)
Molecular dynamics study on the mechanical properties of nanocrystalline Ni-W alloys with bimodal structure, G Li and RP Wang and QX Cai and F Zhang and DS Zhu and FT Li, MATERIALS RESEARCH EXPRESS, 9, 125008 (2022). (DOI: 10.1088/2053-1591/aca6c3) (abstract)
Dependence of Incidence Angle and Flux Density in the Damage Effect of Atomic Oxygen on Kapton Film, W Zhao and Q Wei and CJ Huang and YS Zhu and N Hu, POLYMERS, 14, 5444 (2022). (DOI: 10.3390/polym14245444) (abstract)
Fractional Coupling of Primary and Johari-Goldstein Relaxations in a Model Polymer, CA Massa and F Puosi and D Leporini, POLYMERS, 14, 5560 (2022). (DOI: 10.3390/polym14245560) (abstract)
Adaptive Distributed Parallel Training Method for a Deep Learning Model Based on Dynamic Critical Paths of DAG, Y Zeng and W Wang and Y Ding and JL Zhang and YJ Ren and GZ Yi, MATHEMATICS, 10, 4788 (2022). (DOI: 10.3390/math10244788) (abstract)
The Interaction between He Bubble and Migrating Grain Boundary Induced by Shear Loading, Q Zhu and JL Shao and P Wang, METALS, 12, 2012 (2022). (DOI: 10.3390/met12122012) (abstract)
Molecular Dynamical Investigation of Lithium-Ion Adsorption on Multilayer Fullerene, JB Lu and J Guan and H Chen and MH Li and ZW Hua and FZ Niu and Y Zhang, COATINGS, 12, 1824 (2022). (DOI: 10.3390/coatings12121824) (abstract)
Strong Coulomb coupling influences ion and neutral temperatures in atmospheric pressure plasmas, MD Acciarri and C Moore and SD Baalrud, PLASMA SOURCES SCIENCE & TECHNOLOGY, 31, 125005 (2022). (DOI: 10.1088/1361-6595/aca69c) (abstract)
Influence of Target-Substrate Distance on the Transport Process of Sputtered Atoms: MC-MD Multiscale Coupling Simulation, G Zhu and QX Du and BJ Xiao and GX Chen and ZY Gan, MATERIALS, 15, 8904 (2022). (DOI: 10.3390/ma15248904) (abstract)
Molecular Dynamics Simulation of Poly(Ether Ether Ketone) (PEEK) Polymer to Analyze Intermolecular Ordering by Low Wavenumber Raman Spectroscopy and X-ray Diffraction, XR Yang and S Yokokura and T Nagahama and M Yamaguchi and T Shimada, POLYMERS, 14, 5406 (2022). (DOI: 10.3390/polym14245406) (abstract)
Effect of solute atoms on grain boundary stability of nanocrystalline Ni-Co alloy, XT Chen and XF Lu and JQ Ren and HT Xue and FL Tang and YT Ding, JOURNAL OF MATERIALS SCIENCE, 57, 21352-21362 (2022). (DOI: 10.1007/s10853-022-08001-1) (abstract)
Kinetics of Drug Release from Clay Using Enhanced Sampling Methods, A Borrego-Sanchez and J Debnath and M Parrinello, PHARMACEUTICS, 14, 2586 (2022). (DOI: 10.3390/pharmaceutics14122586) (abstract)
A molecular dynamics study on water lubrication of amorphous cotton fiber sliding against chromium, PW Fan and LY Geng and KX Jiang and WJ Fang and YQ Zhang, MATERIALS RESEARCH EXPRESS, 9, 125304 (2022). (DOI: 10.1088/2053-1591/aca7b4) (abstract)
DeePKS plus ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials, WF Li and Q Ou and YX Chen and Y Cao and RX Liu and CY Zhang and DY Zheng and C Cai and XF Wu and H Wang and MH Chen and LF Zhang, JOURNAL OF PHYSICAL CHEMISTRY A (2022). (DOI: 10.1021/acs.jpca.2c05000) (abstract)
Interaction between Hydrated Smectite Clay Particles as a Function of Salinity (0-1 M) and Counterion Type (Na, K, Ca), XY Shen and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04636) (abstract)
Elucidating the Initial Oxidation of Pt(111) Using Large-Scale Atomistic Thermodynamics: A ReaxFF Study, D Boden and IMN Groot and J Meyer, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 20020-20027 (2022). (DOI: 10.1021/acs.jpcc.2c05769) (abstract)
Effects of Contact Behavior and Electric Field on Electrohydrodynamics of Nanodroplets, XZ Pan and QQ Cao and DD Liu and ZY Wu, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 3015-3024 (2022). (DOI: 10.1134/S0036024422130222) (abstract)
Magnetocaloric effect in ScGdTbDyHo high-entropy alloy: Impact of synthesis route, SA Uporov and SK Estemirova and EV Sterkhov and IA Balyakin and AA Rempel, INTERMETALLICS, 151, 107678 (2022). (DOI: 10.1016/j.intermet.2022.107678) (abstract)
Mechanical characterization of nanoporous two-dimensional Ti3C2 MXene membranes, M Gounzari and Y Belkassmi and A Kotri and M Bouzelmad and L El Maimouni, CHINESE JOURNAL OF PHYSICS, 80, 275-284 (2022). (DOI: 10.1016/j.cjph.2022.10.012) (abstract)
Trapping of waves in a flowing dusty plasma, K Kumar and P Bandyopadhyay and S Singh and A Sen, PHYSICS OF PLASMAS, 29, 123703 (2022). (DOI: 10.1063/5.0127067) (abstract)
Molecular Dynamics Simulations of Primary Radiation Damage in Silicon Carbide, E Kucal and K Czerski and Z Koziol, ACTA PHYSICA POLONICA A, 142, 747-752 (2022). (DOI: 10.12693/APhysPolA.142.747) (abstract)
Atomistic simulation of shear deformation at bcc-Fe grain boundary and precipitation strengthening by Cr23C6, K Nakamura and T Kumagai and T Ohnuma, MATERIALS TODAY COMMUNICATIONS, 33, 104711 (2022). (DOI: 10.1016/j.mtcomm.2022.104711) (abstract)
Simulations of irradiation resistance and mechanical properties under irradiation of high-entropy alloy NiCoCrFe, Y Yu and Y Yu, MATERIALS TODAY COMMUNICATIONS, 33, 104308 (2022). (DOI: 10.1016/j.mtcomm.2022.104308) (abstract)
Mechanochemically driven formation of protective carbon films from ethanol environment, A Shirani and Y Li and J Smith and JF Curry and P Lu and M Wilson and M Chandross and N Argibay and D Berman, MATERIALS TODAY CHEMISTRY, 26, 101112 (2022). (DOI: 10.1016/j.mtchem.2022.101112) (abstract)
Structure of Hydrocarbon Fluid and Couette Flows in Slit Pores with Pyrophyllite Walls, MA Logunov and AG Kalinichev and VV Pisarev, POLYMER SCIENCE SERIES A, 64, 908-917 (2022). (DOI: 10.1134/S0965545X2270047X) (abstract)
Slip transmutation between basal < a > dislocation and {11(2)over-bar1} twinning across {11(2)over-bar4} twin boundary in titanium, XX Liu and XL Yin and XF Yang and H Chen and J Wang, SCRIPTA MATERIALIA, 221, 114957 (2022). (DOI: 10.1016/j.scriptamat.2022.114957) (abstract)
Revealing the atomic-scale evolution of sessile disconnections on twin boundaries during deformation, ZD Kou and R Huang and YQ Yang and T Feng and S Tang and S Lan and LX Yang, SCRIPTA MATERIALIA, 221, 114956 (2022). (DOI: 10.1016/j.scriptamat.2022.114956) (abstract)
Deformation mechanism in the mechanical response of nano polycrystalline HCP Zr and Zr-2.5 Nb: An atomistic study, C Dai and N Ofori-Opoku, MATERIALS TODAY COMMUNICATIONS, 33, 104440 (2022). (DOI: 10.1016/j.mtcomm.2022.104440) (abstract)
Solid-gas interface thermal conductance for the thermal barrier coating with surface roughness: The confinement effect, X Zhao and JW Jiang, CHINESE PHYSICS B, 31, 126802 (2022). (DOI: 10.1088/1674-1056/ac9041) (abstract)
Bimetallic NiM/C (M = Cu and Mo) Catalysts for the Hydrogen Oxidation Reaction: Deciphering the Role of Unintentional Surface Oxides in the Activity Enhancement, AG Oshchepkov and PA Simonov and AN Kuznetsov and SA Shermukhamedov and RR Nazmutdinov and RI Kvon and VI Zaikovskii and TY Kardash and EA Fedorova and O Cherstiouk and A Bonnefont and ER Savinova, ACS CATALYSIS, 12, 15341-15351 (2022). (DOI: 10.1021/acscatal.2c03720) (abstract)
Toward a Mobility-Preserving Coarse-Grained Model: A Data-Driven Approach, S Bag and MK Meinel and F Mueller-Plathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 7108-7120 (2022). (DOI: 10.1021/acs.jctc.2c00898) (abstract)
Velocity Dependence of Moire Friction, YM Song and X Gao and A Hinaut and S Scherb and SY Huang and T Glatzel and O Hod and M Urbakh and E Meyer, NANO LETTERS, 22, 9529-9536 (2022). (DOI: 10.1021/acs.nanolett.2c03667) (abstract)
Reactive Molecular Dynamics Simulation of the Structural Damages of the B-DNA Induced by the Oxidation/Nitration of Guanine, ME Izadi and H Sabzyan, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 10347-10359 (2022). (DOI: 10.1021/acs.jpcb.2c05151) (abstract)
The Chromatin Regulator HMGA1a Undergoes Phase Separation in the Nucleus, HJ Zhu and M Narita and JA Joseph and G Krainer and WE Arter and I Olan and KL Saar and N Ermann and JR Espinosa and Y Shen and MA Kuri and RZ Qi and TJ Welsh and R Collepardo-Guevara and M Narita and TPJ Knowles, CHEMBIOCHEM (2022). (DOI: 10.1002/cbic.202200450) (abstract)
Thermal diffusion of ionic species in charged nanochannels, WQ Chen and M Sedighi and AP Jivkov, NANOSCALE, 15, 215-229 (2022). (DOI: 10.1039/d2nr05504j) (abstract)
Abnormally fast crack propagation induced by short-range ordering in iron-cobalt alloys: A combined experiments and molecular dynamics simulations, YL Li and Z Huang and K Wang and DB Yang and FY Ding and WJ Qiang, JOURNAL OF ALLOYS AND COMPOUNDS, 924, 166649 (2022). (DOI: 10.1016/j.jallcom.2021.166649) (abstract)
Machine learning interatomic potential for simulations of carbon at extreme conditions, JT Willman and K Nguyen-Cong and AS Williams and AB Belonoshko and SG Moore and AP Thompson and MA Wood and II Oleynik, PHYSICAL REVIEW B, 106, L180101 (2022). (DOI: 10.1103/PhysRevB.106.L180101) (abstract)
Finite element method-discrete element method bridging coupling for the modeling of gouge, M Voisin-Leprince and J Garcia-Suarez and G Anciaux and JF Molinari, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING (2022). (DOI: 10.1002/nme.7171) (abstract)
Molecular Dynamics Simulation of the Thermal Diffusion Effect in n-Alkane Binary Mixtures, FX Chen and H Nasrabadi, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c05121) (abstract)
Examining the Long-Range Effect in Very Long Graphene Nanoribbons: A First-Principles Study, S Feng and Y Luo and J Jiang and S Wang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11223-11229 (2022). (DOI: 10.1021/acs.jpclett.2c03184) (abstract)
DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space, R Ketkaew and S Luber, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 6352-6364 (2022). (DOI: 10.1021/acs.jcim.2c00883) (abstract)
An Overview of the Oil plus Brine Two-Phase System in the Presence of Carbon Dioxide, Methane, and Their Mixture, AKN Nair and MFAC Ruslan and RH Cui and SY Sun, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 17766-17782 (2022). (DOI: 10.1021/acs.iecr.2c03089) (abstract)
Stochastic Resetting for Enhanced Sampling, O Blumer and S Reuveni and B Hirshberg, JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022). (DOI: 10.1021/acs.jpclett.2c03055) (abstract)
Machine learning surrogate models for strain-dependent vibrational properties and migration rates of point defects, C Lapointe and TD Swinburne and L Proville and CS Becquart and N Mousseau and MC Marinica, PHYSICAL REVIEW MATERIALS, 6, 113803 (2022). (DOI: 10.1103/PhysRevMaterials.6.113803) (abstract)
Elucidating the Structural, Electronic, Elastic, and Optical Properties of Bulk and Monolayer MoS2 Transition-Metal Dichalcogenides: A DFT Approach, SA Yamusa and A Shaari and NAM Alsaif and IM Alsalamah and I Isah and N Rekik, ACS OMEGA (2022). (DOI: 10.1021/acsomega.1c07030) (abstract)
Shear transformations in metallic glasses without excessive and predefinable defects, Z Zhang and J Ding and E Ma, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2213941119 (2022). (DOI: 10.1073/pnas.2213941119) (abstract)
In silico study on probing atomistic insights into structural stability and tensile properties of Fe-doped hydroxyapatite single crystals, S Basu and S Nag and NB Kottan and B Basu, SCIENTIFIC REPORTS, 12 (2022). (DOI: 10.1038/s41598-022-24904-0) (abstract)
Research on the effect of cutting parameters on the machinability of polycrystalline Fe-Cr-W alloy by molecular dynamics simulation, TW Zhou and QT Wu and JW Che and ZZ Wang and GF Zhao and H Wu and B Guo, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART B-JOURNAL OF ENGINEERING MANUFACTURE (2022). (DOI: 10.1177/09544054221138903) (abstract)
Parametric decay induced first-order phase transition in two- dimensional Yukawa crystals, S Maity and G Arora, SCIENTIFIC REPORTS, 12, 20430 (2022). (DOI: 10.1038/s41598-022-24988-8) (abstract)
Antifouling graphene oxide membranes for oil-water separation via hydrophobic chain engineering, C Yang and MY Long and CT Ding and RN Zhang and SY Zhang and JQ Yuan and KD Zhi and ZY Yin and Y Zheng and YW Liu and H Wu and ZY Jiang, NATURE COMMUNICATIONS, 13, 7334 (2022). (DOI: 10.1038/s41467-022-35105-8) (abstract)
Thermal Conductivity of Hydrous Wadsleyite Determined by Non- Equilibrium Molecular Dynamics Based on Machine Learning, D Wang and ZQ Wu and X Deng, GEOPHYSICAL RESEARCH LETTERS, 49, e2022GL100337 (2022). (DOI: 10.1029/2022GL100337) (abstract)
An Inorganic-Dominate Molecular Diluent Enables Safe Localized High Concentration Electrolyte for High-Voltage Lithium-Metal Batteries, QQ Liu and Y Liu and ZR Chen and Q Ma and YR Hong and JH Wang and YF Xu and W Zhao and ZK Hu and X Hong and JW Wang and XL Fan and HB Wu, ADVANCED FUNCTIONAL MATERIALS (2022). (DOI: 10.1002/adfm.202209725) (abstract)
The mechanical response and microscopic deformation mechanism of graphene foams tuned by long carbon nanotubes and short crosslinkers, S Wang and T Yang and C Wang and LH Liang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022). (DOI: 10.1039/d2cp04221e) (abstract)
Comparing the accuracy of melting temperature prediction methods for high entropy alloys, S Mishra and KG Vishnu and A Strachan, JOURNAL OF APPLIED PHYSICS, 132, 205901 (2022). (DOI: 10.1063/5.0101548) (abstract)
The effect of defect and substitution on barocaloric performance of neopentylglycol plastic crystals, FB Li and C Niu and X Xu and M Li and H Wang, APPLIED PHYSICS LETTERS, 121, 223902 (2022). (DOI: 10.1063/5.0131123) (abstract)
Complexes plus plus : Efficient and versatile coarse-grained simulations of protein complexes and their dense solutions, M Linke and PK Quoika and B Bramas and J Kofinger and G Hummer, JOURNAL OF CHEMICAL PHYSICS, 157, 204802 (2022). (DOI: 10.1063/5.0117520) (abstract)
Tunable Colloids with Dipolar and Depletion Interactions: Toward Field- Switchable Crystals and Gels, S Semwal and C Clowe-Coish and I Saika- Voivod and A Yethiraj, PHYSICAL REVIEW X, 12, 041021 (2022). (DOI: 10.1103/PhysRevX.12.041021) (abstract)
Comparison of the static structure factor at long wavelengths for a dusty plasma liquid and other liquids, V Zhuravlyov and J Goree and JF Douglas and P Elvati and A Violi, PHYSICAL REVIEW E, 106, 055212 (2022). (DOI: 10.1103/PhysRevE.106.055212) (abstract)
Universal mechanical instabilities in the energy landscape of amorphous solids: Evidence from athermal quasistatic expansion, UA Dattani and S Karmakar and P Chaudhuri, PHYSICAL REVIEW E, 106, 055004 (2022). (DOI: 10.1103/PhysRevE.106.055004) (abstract)
Amorphous Kane-Mele model in disordered hyperuniform two-dimensional networks, JY Ma and HQ Huang, PHYSICAL REVIEW B, 106 (2022). (DOI: 10.1103/PhysRevB.106.195150) (abstract)
On the equivalence of nonequilibrium and equilibrium measurements of slip in molecular dynamics simulations, NG Hadjiconstantinou and MM Swisher, PHYSICAL REVIEW FLUIDS, 7, 114203 (2022). (DOI: 10.1103/PhysRevFluids.7.114203) (abstract)
Ice friction at the nanoscale, L Baran and P Llombart and W Rzysko and LG MacDowell, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2209545119 (2022). (DOI: 10.1073/pnas.2209545119) (abstract)
Electronic pair alignment and roton feature in the warm dense electron gas, T Dornheim and Z Moldabekov and J Vorberger and H Kahlert and M Bonitz, COMMUNICATIONS PHYSICS, 5, 304 (2022). (DOI: 10.1038/s42005-022-01078-9) (abstract)
Modulating the mass sensitivity of graphene resonators via kirigami, PC Zhu and H Zhang and XB Zhang and W Cao and Q Wang, NANOTECHNOLOGY, 33, 485504 (2022). (DOI: 10.1088/1361-6528/ac8c9b) (abstract)
Complexions and stoichiometry of the 60.8 degrees//100(011) symmetrical tilt grain boundary in Mg2SiO4 forsterite: A combined empirical potential and first-principles study, J Furstoss and P Hirel and P Carrez and P Cordier, AMERICAN MINERALOGIST, 107, 2034-2043 (2022). (DOI: 10.2138/am-2022-8420) (abstract)
Energy evolution mechanism of nanonetwork from hydrogenated graphene scrolls, K Cai and ZX Zhang and L Wang, MATERIALS TODAY COMMUNICATIONS, 33, 104957 (2022). (DOI: 10.1016/j.mtcomm.2022.104957) (abstract)
Engineering Single-Atom Sites into Pore-Confined Nanospaces of Porphyrinic Metal-Organic Frameworks for the Highly Efficient Photocatalytic Hydrogen Evolution Reaction, QJ Mo and L Zhang and SH Li and HL Song and YA Fan and CY Su, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 22747-22758 (2022). (DOI: 10.1021/jacs.2c10801) (abstract)
Tunable thermal properties of the biphenylene and the lateral heterostructure formed with graphene: A molecular dynamics investigation, Q Cui and K Ren and RX Zheng and QH Zhang and LX Yu and JP Li, FRONTIERS IN PHYSICS, 10, 1085367 (2022). (DOI: 10.3389/fphy.2022.1085367) (abstract)
Development of an insilico model of eccrine sweat using molecular modelling techniques, P Deshpande and B Ravikumar and S Tallur and D Paul and B Rai, SCIENTIFIC REPORTS, 12, 20263 (2022). (DOI: 10.1038/s41598-022-24440-x) (abstract)
Interface damage and fracture mechanisms of a ceramic/polymer interface based on atomic-scale simulations, LH Hu and S Wang and LH Liang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 29461-29470 (2022). (DOI: 10.1039/d2cp04545a) (abstract)
Competing single-chain folding and multi-chain aggregation pathways control solution-phase aggregate morphology of organic semiconducting polymers, BJ Boehm and CR McNeill and DM Huang, NANOSCALE, 14, 18070-18086 (2022). (DOI: 10.1039/d2nr04750k) (abstract)
High-dimensional neural network potentials for accurate vibrational frequencies: the formic acid dimer benchmark, DS Rasheeda and AM Santa Daria and B Schroder and E Matyus and J Behler, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 29381-29392 (2022). (DOI: 10.1039/d2cp03893e) (abstract)
Impingement and mixing dynamics of micro-droplets on a solid surface, GN Yi and ZQ Cai and ZM Gao and JJ Derksen, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 52, 66-77 (2022). (DOI: 10.1016/j.cjche.2021.11.001) (abstract)
The heterogeneous nature of mechanically accelerated grain growth, EY Chen and P Hamilton and BL Boyce and R Dingreville, JOURNAL OF MATERIALS SCIENCE, 57, 21743-21755 (2022). (DOI: 10.1007/s10853-022-07974-3) (abstract)
Classical and machine learning interatomic potentials for BCC vanadium, R Wang and XX Ma and LF Zhang and H Wang and DJ Srolovitz and TQ Wen and ZX Wu, PHYSICAL REVIEW MATERIALS, 6, 113603 (2022). (DOI: 10.1103/PhysRevMaterials.6.113603) (abstract)
Dehydration does not affect lipid-based hydration lubrication, YH Dong and N Kampf and Y Schilt and W Cao and U Raviv and J Klein, NANOSCALE, 14, 18241-18252 (2022). (DOI: 10.1039/d2nr04799c) (abstract)
Airborne Toluene Detection Using Metal-Organic Frameworks, E Gulcay- Ozcan and P Iacomi and G Maurin and S Devautour-Vinot, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c15237) (abstract)
Molecular dynamics simulations of binary sphere mixtures, JM Monti and GS Grest, PHYSICAL REVIEW E, 106, 054153 (2022). (DOI: 10.1103/PhysRevE.106.054153) (abstract)
Molecular dynamics perspective of the effects of laser thermal configurations on the dislocation and mechanical characteristics of FeNiCrCoCu HEA through powder bed fusion process, IR Jamil and AM Mustaquim and M Islam and MN Hasan, MATERIALS TODAY COMMUNICATIONS, 33, 104998 (2022). (DOI: 10.1016/j.mtcomm.2022.104998) (abstract)
Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-Based Grand- Canonical Monte Carlo, JY Xu and WB Xie and YL Han and P Hu, ACS CATALYSIS, 12, 14812-14824 (2022). (DOI: 10.1021/acscatal.2c03976) (abstract)
Highlight on H-Bond Interaction-Associated Multiple Ion Layer Formation of an Imidazolium-Based Ionic Liquid on a Potential-Bias Surface: Molecular Dynamics Simulations, M Armstrong and N Chiangraeng and M Jitvisate and S Rimjaem and P Nimmanpipug, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 20644-20657 (2022). (DOI: 10.1021/acs.jpcc.2c06057) (abstract)
Modeling of a two-stage polymerization considering glass fibre sizing using molecular dynamics, L Scholler and B Nestler and C Denniston, NANOSCALE ADVANCES, 5, 106-118 (2022). (DOI: 10.1039/d2na00562j) (abstract)
Thermophysical properties of FLiBe using moment tensor potentials, S Attarian and D Morgan and I Szlufarska, JOURNAL OF MOLECULAR LIQUIDS, 368, 120803 (2022). (DOI: 10.1016/j.molliq.2022.120803) (abstract)
Impact of conjugated polymer addition on the properties of paraffin- asphaltene blends for heat storage applications: Insight from computer modeling and experiment, SV Larin and VV Makarova and SN Gorbacheva and MR Yakubov and SV Antonov and NI Borzdun and AD Glova and VM Nazarychev and AA Gurtovenko and SV Lyulin, JOURNAL OF CHEMICAL PHYSICS, 157, 113610 (2022). (DOI: 10.1063/5.0122116) (abstract)
Quantum water desalination: Water generation through separate pathways for protons and hydroxide ions in membranes, A Rayabharam and NR Aluru, JOURNAL OF APPLIED PHYSICS, 132, 194302 (2022). (DOI: 10.1063/5.0122324) (abstract)
Distribution of atomic rearrangement vectors in a metallic glass, A Annamareddy and B Wang and PM Voyles and D Morgan, JOURNAL OF APPLIED PHYSICS, 132, 195103 (2022). (DOI: 10.1063/5.0125531) (abstract)
Nanowire melting modes during the solid-liquid phase transition: theory and molecular dynamics simulations, KM Ridings and SC Hendy, SCIENTIFIC REPORTS, 12, 20052 (2022). (DOI: 10.1038/s41598-022-24654-z) (abstract)
Replica Exchange Molecular Dynamics Simulation of Organic Matter Evolution: From Lignin to Overmature Type III Kerogen, JM Leyssale and PL Valdenaire and K Potier and RJM Pellenq, ENERGY & FUELS, 36, 14723-14733 (2022). (DOI: 10.1021/acs.energyfuels.2c02963) (abstract)
Chemically Folded Polyelectrolytes with Superior Alkaline Stability, I Agami and N Gjineci and SL Li and S Srebnik and DR Dekel and CE Diesendruck, ACS APPLIED POLYMER MATERIALS (2022). (DOI: 10.1021/acsapm.2c01517) (abstract)
Ab initio construction of full phase diagram of MgO-CaO eutectic system using neural network interatomic potentials, K Lee and Y Park and S Han, PHYSICAL REVIEW MATERIALS, 6, 113802 (2022). (DOI: 10.1103/PhysRevMaterials.6.113802) (abstract)
Piezo- and Pyroelectricity in Zirconia: A Study with Machine-Learned Force Fields, R Ganser and S Bongarz and A von Mach and LA Antunes and A Kersch, PHYSICAL REVIEW APPLIED, 18, 054066 (2022). (DOI: 10.1103/PhysRevApplied.18.054066) (abstract)
Modulating water cluster formation by the hydrophilicity of mixed ionic liquids, F Chen and ZP Liu and GR Yu, JOURNAL OF MOLECULAR LIQUIDS, 368, 120766 (2022). (DOI: 10.1016/j.molliq.2022.120766) (abstract)
Modeling the effects of pulse plating on dendrite growth in lithium metal batteries, T Melsheimer and M Morey and A Cannon and E Ryan, ELECTROCHIMICA ACTA, 433, 141227 (2022). (DOI: 10.1016/j.electacta.2022.141227) (abstract)
Effects of Two Common Binders on Decomposition Mechanism of HMX Molecule Under Linear Temperature Rise, WX Guo and YN Li and CY Pan and N Wang and ZW Han and BL Wang and H Ma, COMBUSTION SCIENCE AND TECHNOLOGY (2022). (DOI: 10.1080/00102202.2022.2147790) (abstract)
Molecular dynamics study on grinding mechanism of polycrystalline silicon carbide, MH Chen and HF Dai, DIAMOND AND RELATED MATERIALS, 130, 109541 (2022). (DOI: 10.1016/j.diamond.2022.109541) (abstract)
Adapting UFF4MOF for Heterometallic Rare-Earth Metal-Organic Frameworks, YH Yang and IA Ibikunle and DFS Gallis and DS Sholl, ACS APPLIED MATERIALS & INTERFACES, 14, 54101-54110 (2022). (DOI: 10.1021/acsami.2c16726) (abstract)
Machine learning enabled quantification of the hydrogen bonds inside the polyelectrolyte brush layer probed using all-atom molecular dynamics simulations, TH Pial and S Das, SOFT MATTER, 18, 8945-8951 (2022). (DOI: 10.1039/d2sm00997h) (abstract)
Universality and Identity Ordering in Heteropolymer Coil-Globule Transition, TV Singh and LS Shagolsem, MACROMOLECULES, 55, 10457-10467 (2022). (DOI: 10.1021/acs.macromol.2c01559) (abstract)
Temperature Extrapolation of Molecular Dynamics Simulations of Complex Chemistry to Microsecond Timescales Using Kinetic Models: Applications to Hydrocarbon Pyrolysis, V Dufour-Decieux and B Ransom and AD Sendek and R Freitas and J Blanchet and EJ Reed, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 7496-7509 (2022). (DOI: 10.1021/acs.jctc.2c00623) (abstract)
An all-round AI-Chemist with a scientific mind, Q Zhu and F Zhang and Y Huang and HY Xiao and LY Zhao and XC Zhang and T Song and XS Tang and X Li and G He and BC Chong and JY Zhou and YH Zhang and BC Zhang and JQ Cao and M Luo and S Wang and GL Ye and WJ Zhang and X Chen and S Cong and DL Zhou and HR Li and JL Li and G Zou and WW Shang and J Jiang and Y Luo, NATIONAL SCIENCE REVIEW, 9, nwac190 (2022). (DOI: 10.1093/nsr/nwac190) (abstract)
Trends in Siting of Metals in Heterometallic Nd-Yb Metal-Organic Frameworks and Molecular Crystals, IA Ibikunle and YH Yang and NR Valdez and MA Rodriguez and JA Harvey and DFS Gallis and DS Sholl, ACS APPLIED MATERIALS & INTERFACES, 14, 54349-54358 (2022). (DOI: 10.1021/acsami.2c15638) (abstract)
Atomistic simulations of dislocation plasticity in concentrated VCoNi medium entropy alloys: Effects of lattice distortion and short range order, A Esfandiarpour and R Alvarez-Donado and S Papanikolaou and M Alava, FRONTIERS IN MATERIALS, 9, 1046291 (2022). (DOI: 10.3389/fmats.2022.1046291) (abstract)
Elucidating the Initial Oxidation of Pt(111) Using Large-Scale Atomistic Thermodynamics: A ReaxFF Study, D Boden and IMN Groot and J Meyer, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jocc.2c05769) (abstract)
Mechanical properties of 3D-printed pentadiamond, LC Felix and RS Ambekar and CF Woellner and B Kushwaha and V Pal and CS Tiwary and DS Galvao, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 465301 (2022). (DOI: 10.1088/1361-6463/ac91dc) (abstract)
Biased self-diffusion on Cu surface due to electric field gradients, J Kimari and Y Wang and A Kyritsakis and V Zadin and F Djurabekova, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 465302 (2022). (DOI: 10.1088/1361-6463/ac91dd) (abstract)
Langevin Dynamics Simulation on the Diffusivity of Polymers in Crowded Environments with Immobile Nanoparticles, DY Hua and RAA Khan and MB Luo, MACROMOLECULES, 55, 10468-10478 (2022). (DOI: 10.1021/acs.macromol.2c01786) (abstract)
Synthesis and characterization of nPCD sintered from OLC and Microdiamond, Q Zou and LF Dai and YG Li and ZW Wang and YA Luo and XL Wang, JOURNAL OF MATERIALS SCIENCE, 57, 21277-21295 (2022). (DOI: 10.1007/s10853-022-07967-2) (abstract)
The Contribution of the Ion-Ion and Ion-Solvent Interactions in a Molecular Thermodynamic Treatment of Electrolyte Solutions, S Kournopoulos and MS Santos and S Ravipati and AJ Haslam and G Jackson and IG Economou and A Galindo, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9821-9839 (2022). (DOI: 10.1021/acs.jpcb.2c03915) (abstract)
Understanding the Hydration Thermodynamics of Cationic Quaternary Ammonium and Charge-Neutral Amine Surfactants, H Singh and S Sharma, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9810-9820 (2022). (DOI: 10.1021/acs.jpcb.2c03562) (abstract)
The effect of electric field on the structural order of water molecules around chitosan between nano gold plates determined by molecular dynamics simulations, TMN Le and H Washizu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 30035-30043 (2022). (DOI: 10.1039/d2cp03916h) (abstract)
Role of lattice resistance in the shock dynamics of fcc-structured high entropy alloy, J Peng and J Li and R Mohammadzadeh, MATERIALS TODAY COMMUNICATIONS, 33, 104884 (2022). (DOI: 10.1016/j.mtcomm.2022.104884) (abstract)
Perineuronal nets restrict transport near the neuron surface: A coarse- grained molecular dynamics study, KO Hanssen and A Malthe-Sorenssen, FRONTIERS IN COMPUTATIONAL NEUROSCIENCE, 16, 967735 (2022). (DOI: 10.3389/fncom.2022.967735) (abstract)
Machine-learning-based prediction of first-principles XANES spectra for amorphous materials, H Hirai and T Iizawa and T Tamura and M Karasuyama and R Kobayashi and T Hirose, PHYSICAL REVIEW MATERIALS, 6, 115601 (2022). (DOI: 10.1103/PhysRevMaterials.6.115601) (abstract)
Energy Transfer and Restructuring in Amorphous Solid Water upon Consecutive Irradiation, HM Cuppen and JA Noble and S Coussan and B Redlich and S Ioppolo, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 8859-8870 (2022). (DOI: 10.1021/acs.jpca.2c06314) (abstract)
Theoretical Analysis of Physical and Chemical CO2 Absorption by Tri- and Tetraepoxidized Imidazolium Ionic Liquids, L Wylie and G Perli and J Avila and S Livi and J Duchet-Rumeau and MC Gomes and A Padua, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9901-9910 (2022). (DOI: 10.1021/acs.jpcb.2c06630) (abstract)
Stability and Metastability of Liquid Water in a Machine-Learned Coarse-Grained Model with Short-Range Interactions, D Dhabal and SKRS Sankaranarayanan and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9881-9892 (2022). (DOI: 10.1021/acs.jpcb.2c06246) (abstract)
Interface-mediated shear behavior of bonded aluminum substrates, M Khajehvand and H Seppanen and P Sepehrband, JOURNAL OF MATERIALS SCIENCE, 57, 20957-20973 (2022). (DOI: 10.1007/s10853-022-07926-x) (abstract)
On the Formation and Multiplicity of Si 001 Small Angle Symmetric Tilt Grain Boundaries: Atomistic Simulation of Directional Growth, CX Tang and W Wan and LF Huang and RC He and L Zhou, CRYSTAL GROWTH & DESIGN, 22, 7491-7500 (2022). (DOI: 10.1021/acs.cgd.2c01046) (abstract)
Cleavages along {110} in bcc iron emit dislocations from the curved crack fronts, T Suzudo and KI Ebihara and T Tsuru and H Mori, SCIENTIFIC REPORTS, 12, 19701 (2022). (DOI: 10.1038/s41598-022-24357-5) (abstract)
Molecular self-assembled monolayers anomalously enhance thermal conductance across polymer-semiconductor interfaces, JL He and L Tao and WK Xian and T Arbaugh and Y Li, NANOSCALE, 14, 17681-17693 (2022). (DOI: 10.1039/d2nr04936h) (abstract)
A comparative investigation of shock response in high entropy Cantor alloys by MEAM and LJ type potentials, A Sircar and PK Patra, MATERIALS TODAY COMMUNICATIONS, 33, 104843 (2022). (DOI: 10.1016/j.mtcomm.2022.104843) (abstract)
Macromolecular bridging-enhanced holey graphene oxide-based film and its humidity deformation response, Y Zhao and F Wu and YF Zhao and C Sui and C Wang and B Jiang and WX Liu and HF Tan, ISCIENCE, 25, 105496 (2022). (DOI: 10.1016/j.isci.2022.105496) (abstract)
Nonmonotonic Dynamical Correlations beneath the Surface of Glass- Forming Liquids, HL Peng and HS Liu and T Voigtmann, PHYSICAL REVIEW LETTERS, 129, 215501 (2022). (DOI: 10.1103/PhysRevLett.129.215501) (abstract)
A unified approach and descriptor for the thermal expansion of two- dimensional transition metal dichalcogenide monolayers, Y Zhong and LN Zhang and JH Park and S Cruz and L Li and L Guo and J Kong and EN Wang, SCIENCE ADVANCES, 8, eabo3783 (2022). (DOI: 10.1126/sciadv.abo3783) (abstract)
Penetration of lubricating water molecules at the frictional interface of UHMWPE: Insights from molecular dynamics simulations, T Zheng and X Li and JX Gu and SN Liu and Y Zhang and HC Zhang, JOURNAL OF MOLECULAR LIQUIDS, 368, 120760 (2022). (DOI: 10.1016/j.molliq.2022.120760) (abstract)
Solvating power regulation enabled low concentration electrolyte for lithium batteries, LS Peng and XK Wua and MM Jia and WW Qian and XY Zhang and N Zhou and L Zhang and CY Jian and SJ Zhang, SCIENCE BULLETIN, 67, 2235-2244 (2022). (DOI: 10.1016/j.scib.2022.10.008) (abstract)
Low-pressure reverse osmosis membrane made of cellulose nanofiber and carbon nanotube polyamide nano-nanocomposite for high purity water production, JL Fajardo-Diaz and A Morelos-Gomez and R Cruz-Silva and K Ishii and T Yasuike and T Kawakatsu and A Yamanaka and S Tejima and K Izu and S Saito and J Maeda and K Takeuchi and M Endo, CHEMICAL ENGINEERING JOURNAL, 448, 137359 (2022). (DOI: 10.1016/j.cej.2022.137359) (abstract)
Anomalously enhanced thermal performance of micro heat pipes coated with heterogeneous superwettable graphene nanostructures, VO Ng and XY Hong and H Yu and HA Wu and YM Hung, APPLIED ENERGY, 326, 119994 (2022). (DOI: 10.1016/j.apenergy.2022.119994) (abstract)
Effect of hydrophobic groups on adsorption of arginine-based amino acids to solid surfaces in water, A Fukushima and M Hirano and R Sato, STRUCTURAL CHEMISTRY (2022). (DOI: 10.1007/s11224-022-02090-z) (abstract)
Parallel-Self-Assembling Stack, Center-Capture Effect, and Reactivity- Enhancing Effect of N-Layer (N=1, 2, 3) Cyclo18carbon, PR Zheng and LS Zhang and XF Zhang and YJ Ma and YY Jiang and H Li, ACS NANO, 16, 21345-21355 (2022). (DOI: 10.1021/acsnano.2c09611) (abstract)
Phononic heat conductance of gold atomic contacts: Coherent versus incoherent transport, F Muller and P Nielaba and JC Cuevas and F Pauly, PHYSICAL REVIEW B, 106, 195401 (2022). (DOI: 10.1103/PhysRevB.106.195401) (abstract)
Multiscale Modeling at the Interface of Molecular Mechanics and Natural Language through Attention Neural Networks, MJ Buehler, ACCOUNTS OF CHEMICAL RESEARCH, 55, 3387-3403 (2022). (DOI: 10.1021/acs.accounts.2c00330) (abstract)
Controlling morphology in electrosprayed methylcellulose nanowires via nanoparticle addition: coarse-grained modeling and experiments, JM Blisko and MJ Grzenda and RM Vladimirsky and CE Shuck and JP Singer and X Yong, NANOSCALE, 14, 17985-17994 (2022). (DOI: 10.1039/d2nr04177d) (abstract)
From the Design of Novel Tri- and Tetra-Epoxidized Ionic Liquid Monomers to the End-of-Life of Multifunctional Degradable Epoxy Thermosets, G Perli and L Wylie and B Demir and JF Gerard and AAH Padua and MC Gomes and J Duchet-Rumeau and J Baudoux and S Livi, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 10, 15450-15466 (2022). (DOI: 10.1021/acssuschemeng.2c04499) (abstract)
Accurate path-integral molecular dynamics calculation of aluminum with improved empirical ionic potentials, ZX Yan and CY Zhang and X Liu and Q Miao and M Fang and W Kang, PHYSICAL REVIEW B, 106, 174107 (2022). (DOI: 10.1103/PhysRevB.106.174107) (abstract)
Thermal expansion of plasma-exposed tungsten, A Weerasinghe and BD Wirth and D Maroudas, JOURNAL OF APPLIED PHYSICS, 132, 185102 (2022). (DOI: 10.1063/5.0123280) (abstract)
Molecular dynamics study of the growth of ZnOx films, K Hantova and J Houska, JOURNAL OF APPLIED PHYSICS, 132, 185304 (2022). (DOI: 10.1063/5.0106856) (abstract)
First-principles redox energy estimates under the condition of satisfying the general form of Koopmans' theorem: An atomistic study of aqueous iron, J Shirani and SA Farraj and SS Yuan and KH Bevan, JOURNAL OF CHEMICAL PHYSICS, 157, 184110 (2022). (DOI: 10.1063/5.0098476) (abstract)
Supervised learning and the finite-temperature string method for computing committor functions and reaction rates, MR Hasyim and CH Batton and KK Mandadapu, JOURNAL OF CHEMICAL PHYSICS, 157, 184111 (2022). (DOI: 10.1063/5.0102423) (abstract)
Molecular-based analysis of nanoparticle solvation: Classical density functional approach, G Chuev and M Dinpajooh and M Valiev, JOURNAL OF CHEMICAL PHYSICS, 157, 184505 (2022). (DOI: 10.1063/5.0128817) (abstract)
Modeling Method for Semicrystalline Polymers Controlling Aspects of the Morphology at the Molecular Scale for the Study of Mechanical and Physicochemical Properties, B Belin and M Yiannourakou and V Lachet and B Rousseau, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9673-9685 (2022). (DOI: 10.1021/acs.jpcb.2c04571) (abstract)
Curvature and van der Waals interface effects on thermal transport in carbon nanotube bundles, M Valadkhani and SD Chen and F Kowsary and G Benenti and G Casati and SMV Allaei, SCIENTIFIC REPORTS, 12, 19531 (2022). (DOI: 10.1038/s41598-022-22641-y) (abstract)
Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory, KM Bal and EC Neyts, JOURNAL OF CHEMICAL PHYSICS, 157, 184113 (2022). (DOI: 10.1063/5.0120136) (abstract)
Nanoscale mechanism of suppression of friction and wear of the diamond substrate by graphene, HF Wang and QS Bai and SD Chen and YH Dou and WM Guo, MATERIALS TODAY COMMUNICATIONS, 33, 104894 (2022). (DOI: 10.1016/j.mtcomm.2022.104894) (abstract)
Development of a novel ReaxFF reactive potential for organochloride molecules, M Wolf and D Begue and GS Vallverdu, JOURNAL OF CHEMICAL PHYSICS, 157, 184302 (2022). (DOI: 10.1063/5.0120831) (abstract)
Dynamics of equilibrium-linked colloidal networks, T Kwon and TA Wilcoxson and DJ Milliron and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 157, 184902 (2022). (DOI: 10.1063/5.0125125) (abstract)
MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes, A Coretti and C Bacon and R Berthin and A Serva and L Scalfi and I Chubak and K Goloviznina and M Haefele and A Marin-Lafleche and B Rotenberg and S Bonella and M Salanne, JOURNAL OF CHEMICAL PHYSICS, 157, 184801 (2022). (DOI: 10.1063/5.0101777) (abstract)
Computer simulation of the early stages of self-assembly and thermal decomposition of ZIF-8, SRG Balestra and R Semino, JOURNAL OF CHEMICAL PHYSICS, 157, 184502 (2022). (DOI: 10.1063/5.0128656) (abstract)
Priming self-assembly pathways by stacking block copolymers, ST Russell and S Bae and A Subramanian and N Tiwale and G Doerk and CY Nam and M Fukuto and KG Yager, NATURE COMMUNICATIONS, 13, 6947 (2022). (DOI: 10.1038/s41467-022-34729-0) (abstract)
Facilitated dynamics of an active polymer in 2D crowded environments with obstacles, S Wu and JX Li and QL Lei, SOFT MATTER, 18, 9263-9272 (2022). (DOI: 10.1039/d2sm00974a) (abstract)
Friction properties of the single-crystal Si in collision sliding contacts under different lubrication conditions, RT Tong and YF Wang and T Zhang and JT Du and G Liu, SURFACE & COATINGS TECHNOLOGY, 451, 129039 (2022). (DOI: 10.1016/j.surfcoat.2022.129039) (abstract)
Effect of hydrogen accumulation on ?? precipitates on the shear strength of Al-Cu alloys, VS Krasnikov and PA Bezborodova and AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 159, 103475 (2022). (DOI: 10.1016/j.ijplas.2022.103475) (abstract)
Shock-induced sliding of (0 01) twist grain boundaries in Cu, XJ Long and WH Wang and WL Zhang and GZ Wang and WX Zhao, RESULTS IN PHYSICS, 43, 106077 (2022). (DOI: 10.1016/j.rinp.2022.106077) (abstract)
Structure evolution of vacancy-hydrogen complexes in a nickel-based single-crystal superalloy, XZ Tang and XT Li and YF Guo, PHILOSOPHICAL MAGAZINE LETTERS, 102, 407-416 (2022). (DOI: 10.1080/09500839.2022.2145026) (abstract)
An Unprecedented Vapor-Phase Sintering Activator for Highly Refractory Proton-Conducting Oxides, H An and S Im and J Kim and BK Kim and JW Son and KJ Yoon and H Kim and S Yang and H Kang and JH Lee and HI Ji, ACS ENERGY LETTERS, 7, 4036-4044 (2022). (DOI: 10.1021/acsenergylett.2c02059) (abstract)
Maximum strength and dislocation, PH Cao, SCIENCE ADVANCES, 8, eabq7433 (2022). (DOI: 10.1126/sciadv.abq7433) (abstract)
Atomic-scale observation of dynamic grain boundary structural transformation during shear-mediated migration, ZW Fang and JW Xiao and SS Tan and C Deng and GF Wang and SX Mao, SCIENCE ADVANCES, 8, eabn3785 (2022). (DOI: 10.1126/sciadv.abn3785) (abstract)
Mechanical properties of polymer nanocomposites with randomly dispersed and cross-linked two-dimensional diamond, CK Li and YH Nie and HF Zhan and JS Bai and TS Liu and YT Gu, COMPOSITES SCIENCE AND TECHNOLOGY, 230, 109722 (2022). (DOI: 10.1016/j.compscitech.2022.109722) (abstract)
Graphene Nanoparticles for Ultralow Friction at Extremely High Pressures and Temperatures, LV Sang, LANGMUIR, 38, 14364-14370 (2022). (DOI: 10.1021/acs.langmuir.2c02478) (abstract)
Understanding the mechanisms of adhesive wear for heterogeneous materials through atomistic simulations, SZ Wattel and J Garcia-Suarez and JF Molinari, EXTREME MECHANICS LETTERS, 57, 101913 (2022). (DOI: 10.1016/j.eml.2022.101913) (abstract)
Nonacoustic high-frequency collective excitations in a ZrCuAl metallic glass, T Bryk and N Jakse and G Ruocco and JF Wax, PHYSICAL REVIEW B, 106, 174203 (2022). (DOI: 10.1103/PhysRevB.106.174203) (abstract)
Ultrahigh strength and negative thermal expansion and low thermal conductivity in graphyne nanosheets confirmed by machine-learning interatomic potentials, B Mortazavi and XY Zhuang, FLATCHEM, 36, 100446 (2022). (DOI: 10.1016/j.flatc.2022.100446) (abstract)
Sound attenuation in two-dimensional glasses at finite temperatures, LC Fu and LJ Wang, PHYSICAL REVIEW E, 106, 054605 (2022). (DOI: 10.1103/PhysRevE.106.054605) (abstract)
Cationic lithium polysulfides in lithium-sulfur batteries, YW Song and L Shen and N Yao and XY Li and CX Bi and Z Li and MY Zhou and XQ Zhang and X Chen and BQ Li and JQ Huang and Q Zhang, CHEM, 8, 3031-3050 (2022). (DOI: 10.1016/j.chempr.2022.07.004) (abstract)
Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height, H Gao and V Belova and F La Porta and JS Cingolani and M Andersen and M Saedi and OV Konovalov and M Jankowski and HH Heenen and IMN Groot and G Renaud and K Reuter, ADVANCED SCIENCE, 9 (2022). (DOI: 10.1002/advs.202204684) (abstract)
Molecular dynamic insight into octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and the nano-HMX decomposition mechanism, MM Zhou and GW Wei and Y Zhang and D Xiang and CC Ye, RSC ADVANCES, 12, 32508-32517 (2022). (DOI: 10.1039/d2ra05394b) (abstract)
How Dispersity from Step-Growth Polymerization Affects Polymer Dynamics from Coarse-Grained Molecular Simulations, WA Zhang and JF Douglas and FW Starr, MACROMOLECULES, 55, 9901-9907 (2022). (DOI: 10.1021/acs.macromol.2c01623) (abstract)
Mechanically derived short-range order and its impact on the multi- principal-element alloys, JB Seol and WS Ko and SS Sohn and MY Na and HJ Chang and YU Heo and JG Kim and H Sung and ZM Li and E Pereloma and HS Kim, NATURE COMMUNICATIONS, 13, 6766 (2022). (DOI: 10.1038/s41467-022-34470-8) (abstract)
Electric Resonance-Based Depressurization and Augmented Injection in Low-Permeability Reservoirs, WY Liu and B Liu and ZM Pan and YX Qu and KY Diao and Q Sun and GZ Lv and PH Zhao and DM Chen and WJ Fang, ENERGY & FUELS, 36, 14220-14229 (2022). (DOI: 10.1021/acs.energyfuels.2c03232) (abstract)
Disentangling Cation and Anion Dynamics in Li3PS4 Solid Electrolytes, FN Forrester and JA Quirk and T Famprikis and JA Dawson, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c02637) (abstract)
Phase transformation path in Aluminum under ramp compression; simulation and experimental study, LJ He and D Polsin and S Zhang and GW Collins and N Abdolrahim, SCIENTIFIC REPORTS, 12, 18954 (2022). (DOI: 10.1038/s41598-022-23785-7) (abstract)
RadonPy: automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics, Y Hayashi and J Shiomi and J Morikawa and R Yoshida, NPJ COMPUTATIONAL MATERIALS, 8, 222 (2022). (DOI: 10.1038/s41524-022-00906-4) (abstract)
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles, M Barbatti and M Bondanza and R Crespo-Otero and B Demoulin and PO Dral and G Granucci and F Kossoski and H Lischka and B Mennucci and S Mukherjee and M Pederzoli and M Persico and M Pinheiro and J Pittner and F Plasser and ES Gil and L Stojanovic, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 6851-6865 (2022). (DOI: 10.1021/acs.jctc.2c00804) (abstract)
Synergistic Enhancement of Lead and Selenate Uptake at the Barite (001)-Water Interface, P Yang and N Rampal and J Weber and JN Bracco and P Fenter and AG Stack and SS Lee, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 56, 16801-16810 (2022). (DOI: 10.1021/acs.est.2c04413) (abstract)
Experimental and molecular dynamics studies on the consolidation of Hong Kong marine deposits under heating and vacuum preloading, ZJ Chen and WQ Feng and A Li and KYM Al-Zaoari and JH Yin, ACTA GEOTECHNICA (2022). (DOI: 10.1007/s11440-022-01735-x) (abstract)
Competing Effects of Cohesive Energy and Cross-Link Density on the Segmental Dynamics and Mechanical Properties of Cross-Linked Polymers, XR Zheng and YF Guo and JF Douglas and WJ Xia, MACROMOLECULES, 55, 9990-10004 (2022). (DOI: 10.1021/acs.macromol.2c01719) (abstract)
The thermodynamic origins of chiral twist in monolayer assemblies of rod-like colloids, YW Liu and JA Wood and A Giacometti and A Widmer- Cooper, NANOSCALE, 14, 16837-16844 (2022). (DOI: 10.1039/d2nr05230j) (abstract)
Challenges in Molecular Dynamics of Amorphous ZIFs Using Reactive Force Fields, N Castel and FX Coudert, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 19532-19541 (2022). (DOI: 10.1021/acs.jpcc.2c06305) (abstract)
Phonon Thermal Transport in Bi2Te3 from a Deep-Neural-Network Interatomic Potential, P Zhang and ZH Zhang and Y Liu and ZY Wang and ZH Lu and R Xiong, PHYSICAL REVIEW APPLIED, 18, 054022 (2022). (DOI: 10.1103/PhysRevApplied.18.054022) (abstract)
Flexomagnetism and vertically graded Neel temperature of antiferromagnetic Cr2O3 thin films, P Makushko and T Kosub and OV Pylypovskyi and N Hedrich and J Li and A Pashkin and S Avdoshenko and R Hubner and F Ganss and D Wolf and A Lubk and MO Liedke and M Butterling and A Wagner and K Wagner and BJ Shields and P Lehmann and I Veremchuk and J Fassbender and P Maletinsky and D Makarov, NATURE COMMUNICATIONS, 13, 6745 (2022). (DOI: 10.1038/s41467-022-34233-5) (abstract)
Pressure stabilized polymeric nitrogen in N2F and N10F compounds, SY Lin and ML Xu and J Hao and YW Li, RESULTS IN PHYSICS, 43, 106093 (2022). (DOI: 10.1016/j.rinp.2022.106093) (abstract)
Atomistic measurement and modeling of intrinsic fracture toughness of two-dimensional materials, X Zhang and H Nguyen and X Zhang and PM Ajayan and JG Wen and HD Espinosa, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2206756119 (2022). (DOI: 10.1073/pnas.2206756119) (abstract)
Plastic deformation of superionic water ices, F Matusalem and JS Rego and M de Koning, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2203397119 (2022). (DOI: 10.1073/pnas.2203397119) (abstract)
Evaluation of the Reax Force-Field for Studying the Collision of an Energetic Proton with the DNA, JC de Faria and R Paupitz and ACT van Duin and MA Bernal, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 6463-6471 (2022). (DOI: 10.1021/acs.jctc.2c00756) (abstract)
Simulations of heat transport in single-molecule junctions: Investigations of the thermal diode effect, JJ Wang and J Gong and AJH McGaughey and D Segal, JOURNAL OF CHEMICAL PHYSICS, 157, 174105 (2022). (DOI: 10.1063/5.0125714) (abstract)
Local order parameter that distinguishes crystalline and amorphous portions in polymer crystal lamellae, F Takano and M Hiratsuka and T Aoyagi and KZ Takahashi, JOURNAL OF CHEMICAL PHYSICS, 157, 174507 (2022). (DOI: 10.1063/5.0121669) (abstract)
Behaviors of water molecules in polyvinyl alcohol gel amid stretch and temperature changes: A molecular dynamics study, Y Tang and ZC Yu and LH Tam and A Zhou and D Li, MATERIALS TODAY COMMUNICATIONS, 33, 104834 (2022). (DOI: 10.1016/j.mtcomm.2022.104834) (abstract)
Bypassing backmapping: Coarse-grained electronic property distributions using heteroscedastic Gaussian processes, JC Maier and NE Jackson, JOURNAL OF CHEMICAL PHYSICS, 157, 174102 (2022). (DOI: 10.1063/5.0101038) (abstract)
Kinetic coefficient for ice-water interface from simulated non- equilibrium relaxation at coexistence, RKR Addula and B Peters, JOURNAL OF CHEMICAL PHYSICS, 157, 174502 (2022). (DOI: 10.1063/5.0124848) (abstract)
Differences in water and vapor transport through angstrom-scale pores in atomically thin membranes, PF Cheng and F Fornasiero and ML Jue and W Ko and AP Li and JC Idrobo and MSH Boutilier and PR Kidambi, NATURE COMMUNICATIONS, 13, 6709 (2022). (DOI: 10.1038/s41467-022-34172-1) (abstract)
Atomistic simulations of tensile deformation of a nanoporous high- entropy alloy, OR Deluigi and F Valencia and N Amigo and F Aquistapace and RI Gonzalez and EM Bringa, JOURNAL OF MATERIALS SCIENCE, 57, 19817-19831 (2022). (DOI: 10.1007/s10853-022-07862-w) (abstract)
Molecular dynamics simulation of H2 in amorphous polyethylene system: H2 diffusion in various PE matrices and bubbling during rapid depressurization, JW Zhao and XG Wang and QQ Yang and H Yin and B Zhao and SJ Zhang and CJ Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 39572-39585 (2022). (DOI: 10.1016/j.ijhydene.2022.09.124) (abstract)
Gas permeation through nanoporous single-walled carbon nanotubes: the confinement effect, Y Li and CX Cui and JW Jiang, NANOTECHNOLOGY, 33, 455704 (2022). (DOI: 10.1088/1361-6528/ac85f5) (abstract)
Designing mechanically tough graphene oxide materials using deep reinforcement learning, BW Zheng and ZY Zheng and GX Gu, NPJ COMPUTATIONAL MATERIALS, 8, 225 (2022). (DOI: 10.1038/s41524-022-00919-z) (abstract)
Pair entropy and universal viscosity scaling for molecular systems via molecular dynamics simulations, BI Nikitiuk and DI Salikova and ND Kondratyuk and VV Pisarev, JOURNAL OF MOLECULAR LIQUIDS, 368, 120714 (2022). (DOI: 10.1016/j.molliq.2022.120714) (abstract)
Factors that influence the aggregation structure of nanoparticles in nanofluids: A molecular dynamics simulation, JB Liao and S Qing and XH Zhang and XY Huang and X Wang, JOURNAL OF MOLECULAR LIQUIDS, 368, 120716 (2022). (DOI: 10.1016/j.molliq.2022.120716) (abstract)
Molecular Dynamics Simulation of the Pyrolysis and Oxidation of NEPE Propellant, ZC Wen and X Zhao and HP Li and XF Huang and F Wang and W Li and G Tang and MY Feng, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47 (2022). (DOI: 10.1002/prep.202200159) (abstract)
Controlled hydrophilization of black phosphorene: a reactive molecular dynamics simulation approach, M Foroutan and BM Bavani and A Boudaghi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 27532-27547 (2022). (DOI: 10.1039/d2cp02382b) (abstract)
A machine learning enabled hybrid optimization framework for efficient coarse-graining of a model polymer, Z Shireen and H Weeratunge and A Menzel and AW Phillips and RG Larson and K Smith-Miles and E Hajizadeh, NPJ COMPUTATIONAL MATERIALS, 8, 224 (2022). (DOI: 10.1038/s41524-022-00914-4) (abstract)
Atomic-Layer-Deposited Aluminum Oxide Thin Films Probed with X-ray Scattering and Compared to Molecular Dynamics and Density Functional Theory Models, A Pugliese and B Shyam and GM Repa and AH Nguyen and A Mehta and EBW Iii and LA Fredin and NC Strandwitz, ACS OMEGA, 7, 41033-41043 (2022). (DOI: 10.1021/acsomega.2c04402) (abstract)
Distinct migration mechanisms of stepped FCC/BCC martensitic interfaces associated with typical orientation relationships: a molecular dynamics study, ZZ Wei and X Ma and CB Ke and XP Zhang, JOURNAL OF MATERIALS SCIENCE, 57, 19857-19871 (2022). (DOI: 10.1007/s10853-022-07894-2) (abstract)
Improvement in radiation resistance of nanocrystalline Cu using grain boundary engineering: an atomistic simulation study, M Manna and S Pal, JOURNAL OF MATERIALS SCIENCE, 57, 19832-19845 (2022). (DOI: 10.1007/s10853-022-07877-3) (abstract)
Vapor Swelling of Polymer Brushes Compared to Nongrafted Films, GCR van Eck and EM Kiens and LB Veldscholte and MB Perez and S de Beer, LANGMUIR (2022). (DOI: 10.1021/acs.langmuir.2c01889) (abstract)
High-Performance Ionanofluids from Subzipped Carbon Nanotube Networks, M Dzida and S Boncel and B Jozwiak and HF Greer and M Dulski and L Scheller and A Golba and R Flamholc and G Dzido and J Dziadosz and A Kolanowska and R Jedrysiak and A Blacha and K Cwynar and E Zorebski and CES Bernardes and MJV Lourenco and CAN de Castro, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c14057) (abstract)
Twin-boundary-spacing-dependent strength in gradient nano-grained copper, Y Tian and FC Ren and F Chen, MATERIALS TODAY COMMUNICATIONS, 33, 104836 (2022). (DOI: 10.1016/j.mtcomm.2022.104836) (abstract)
Molecular dynamics simulation of cutting mechanism of polycrystalline Fe-Cr-W alloy, TW Zhou and QT Wu and JW Che and ZZ Wang and GF Zhao and H Wu and B Guo, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2022). (DOI: 10.1080/15376494.2022.2143601) (abstract)
Molecular progress of the corrosion of passivated Iron: The effects of structural strain, MM Li and SR Wu and P Wang and JR Zhang and BQ Dong and ML Ma and Z Wang and DS Hou and MH Wang, CONSTRUCTION AND BUILDING MATERIALS, 360, 129537 (2022). (DOI: 10.1016/j.conbuildmat.2022.129537) (abstract)
Pressure weakening unusual-caged dynamics of La80Al20 metallic glassforming liquid, YX Chen and S Feng and X Lu and H Kang and KL Ngai and L Wang, JOURNAL OF MOLECULAR LIQUIDS, 368, 120706 (2022). (DOI: 10.1016/j.molliq.2022.120706) (abstract)
Origin of negative thermal expansion and pressure-induced amorphization in zirconium tungstate from a machine-learning potential, R He and HY Wu and Y Lu and ZC Zhong, PHYSICAL REVIEW B, 106 (2022). (DOI: 10.1103/PhysRevB.106.174101) (abstract)
Compartmentalizing and sculpting nanovesicles by phase-separated aqueous nanodroplets, FK Sabet and A Bahrami and AH Bahrami, RSC ADVANCES, 12, 32035-32045 (2022). (DOI: 10.1039/d2ra05855c) (abstract)
A New Force Field for OH- for Computing Thermodynamic and Transport Properties of H-2 and O-2 in Aqueous NaOH and KOH Solutions, P Habibi and A Rahbari and S Blazquez and C Vega and P Dey and TJH Vlugt and OA Moultos, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9376-9387 (2022). (DOI: 10.1021/acs.jpcb.2c06381) (abstract)
Ideal Conductor Model: An Analytical Finite-Size Correction for Nonequilibrium Molecular Dynamics Simulations of Ion Transport through Nanoporous Membranes, BA Shoemaker and TS Domingues and A Haji-Akbari, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 7142-7154 (2022). (DOI: 10.1021/acs.jctc.2c00375) (abstract)
Hydration Structure of Na plus and K plus Ions in Solution Predicted by Data-Driven Many-Body Potentials, DB Zhuang and M Riera and RH Zhou and A Deary and F Paesani, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c05674) (abstract)
Metal Affinity of Support Dictates Sintering of Gold Catalysts, JC Liu and LL Luo and H Xiao and JF Zhu and Y He and J Li, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 20601-20609 (2022). (DOI: 10.1021/jacs.2c06785) (abstract)
Ex-situ modification of lattice thermal transport through coherent and incoherent heat baths, T Ma and Y Wang, MATERIALS TODAY PHYSICS, 29, 100884 (2022). (DOI: 10.1016/j.mtphys.2022.100884) (abstract)
Phonon localization and resonance in thermal transport of pillar-based GaAs nanowires, J Chen and ZC Hou and HY Chen and ZL Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 445301 (2022). (DOI: 10.1088/1361-648X/ac8bc0) (abstract)
Oxidation of 2,6-dimethyl phenol in supercritical water: experimental and molecular dynamics simulation study, N Aghamohammadi and F Esmaeilzadeh and D Mowla and A Elhambakhsh, INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY (2022). (DOI: 10.1007/s13762-022-04540-x) (abstract)
Explicit Polarization in Coarse-Grained Simulations of Ionomer Melts, C Balzer and AL Frischknecht, MACROMOLECULES, 55, 9980-9989 (2022). (DOI: 10.1021/acs.macromol.2c01608) (abstract)
Hydration Structures on gamma-Alumina Surfaces With and Without Electrolytes Probed by Atomistic Molecular Dynamics Simulations, O Drecun and A Striolo and C Bernardini and M Sarwar, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c06491) (abstract)
Phase Stability and Transformations in CsSnI3: Is Anharmonicity Negligible?, YS Wang and JL Liu and J Wang and ZC Fan, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 19470-19479 (2022). (DOI: 10.1021/acs.jpcc.2c05775) (abstract)
Dielectric property and polarization mechanism of sodium silicate glass in GHz-THz range, K Kanehara and S Urata and S Yasuhara and T Tsurumi and T Hoshina, JAPANESE JOURNAL OF APPLIED PHYSICS, 61, SN1001 (2022). (DOI: 10.35848/1347-4065/ac7b0f) (abstract)
The relationship between contact network and energy dissipation in granular materials, A Essayah and T Shire and ZW Gao, GRANULAR MATTER, 24, 100 (2022). (DOI: 10.1007/s10035-022-01255-1) (abstract)
Use of Combined Static and Dynamic Testing to Quantify the Participation of Particles in Stress Transmission, DY Liu and C O'Sullivan and JAH Carraro, JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING, 148, 04022100 (2022). (DOI: 10.1061/(ASCE)GT.1943-5606.0002902) (abstract)
The effects of atomic oxygen and ion irradiation degradation on multi- polymers: A combined ground-based exposure and ReaxFF-MD simulation, YF Zhang and H Yuan and WQ Yan and ZQ Zhang and SN Chen and B Liao and X Ouyang and L Chen and X Zhang, POLYMER DEGRADATION AND STABILITY, 205, 110134 (2022). (DOI: 10.1016/j.polymdegradstab.2022.110134) (abstract)
Molecular dynamics study on the effect of electric current on electrically-assisted scratching for crystal copper, Y Li and QY Zheng and ZY Zhou and C Ding and SB Ye and ZY Piao, PHYSICA SCRIPTA, 97, 115401 (2022). (DOI: 10.1088/1402-4896/ac90f8) (abstract)
Nucleation and growth of {1011} compression twin in Mg single crystals, XY Li and YF Guo and Y Mao and XZ Tang, INTERNATIONAL JOURNAL OF PLASTICITY, 158, 103437 (2022). (DOI: 10.1016/j.ijplas.2022.103437) (abstract)
Evaporation behaviors of R32/R1234ze(E) mixtures on a copper surface using molecular dynamics simulations, XX Deng and Y Liu and C Liu, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 138, 106400 (2022). (DOI: 10.1016/j.icheatmasstransfer.2022.106400) (abstract)
Computational study of the effect of different doping elements on the thermal conduction properties of graphene nanoribbons, JJ Chen, DIAMOND AND RELATED MATERIALS, 129, 109379 (2022). (DOI: 10.1016/j.diamond.2022.109379) (abstract)
Radiation damage behavior and mechanism in RAFM steel: Orientation effect, X Huang and JH Yi and J Ding and K Song and SQ Lu and H Liu and LS Wang, VACUUM, 205, 111445 (2022). (DOI: 10.1016/j.vacuum.2022.111445) (abstract)
Water Thermodynamic Behavior Under Influence of Electric Field: A Molecular Dynamics Study, M Porterfield and DA Borca-Tasciuc, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 144, 112101 (2022). (DOI: 10.1115/1.4055344) (abstract)
Effect of yttria on thermal transport and vibrational modes in yttria- stabilized hafnia, XZ Wang and JW Che and XY Liu, CERAMICS INTERNATIONAL, 48, 31705-31713 (2022). (DOI: 10.1016/j.ceramint.2022.07.092) (abstract)
Ni solute segregation and associated plastic deformation mechanisms into random FCC Ag, BCC Nb and HCP Zr polycrystals, EA Picard and F Sansoz, ACTA MATERIALIA, 240, 118367 (2022). (DOI: 10.1016/j.actamat.2022.118367) (abstract)
Machine learning-assisted exploration of thermally conductive polymers based on high-throughput molecular dynamics simulations, RM Ma and HF Zhang and JX Xu and LN Sun and Y Hayashi and R Yoshida and J Shiomi and JX Wang and TF Luo, MATERIALS TODAY PHYSICS, 28, 100850 (2022). (DOI: 10.1016/j.mtphys.2022.100850) (abstract)
Disconnection-me diate d Twin/Twin-junction migration in FCC metals, MJ Xu and KT Chen and F Cao and L Velasco and TM Kaufman and F Ye and H Hahn and J Han and DJ Srolovitz and XQ Pan, ACTA MATERIALIA, 240, 118339 (2022). (DOI: 10.1016/j.actamat.2022.118339) (abstract)
Structural rearrangements during sub- T g relaxation and nucleation in lithium disilicate glass revealed by a solid-state NMR and MD strategy, H Bradtmueller and A Gaddam and H Eckert and ED Zanotto, ACTA MATERIALIA, 240, 118318 (2022). (DOI: 10.1016/j.actamat.2022.118318) (abstract)
Water transport behaviors in a CTT-type nanotube system, K Cai and X Zhou and J Shi and QH Qin, MICROFLUIDICS AND NANOFLUIDICS, 26, 91 (2022). (DOI: 10.1007/s10404-022-02598-0) (abstract)
Predicted superconductivity and superionic state in the electride Li5N under high pressure, C Zhang and ZY Wan and TY Yang and WJ Xu and RQ Zhang, NEW JOURNAL OF PHYSICS, 24, 113012 (2022). (DOI: 10.1088/1367-2630/ac9cff) (abstract)
Atomistic assessment of structural evolution for magnesium during hypervelocity nanoprojectile penetration, P Goswami and M Gupta and S Pal, JOURNAL OF MOLECULAR MODELING, 28, 370 (2022). (DOI: 10.1007/s00894-022-05360-z) (abstract)
The Effect of Crystal Seeds on Calcium Carbonate Ion Pair Formation in Aqueous Solution: A ReaxFF Molecular Dynamics Study, ZJ Wang and Y Yang and Q Jiang and DL Hu and JW Li and Y Su and J Wang and YJ Li and WB Xing and SS Wang and JL Wang and B Zheng, CRYSTALS, 12, 1547 (2022). (DOI: 10.3390/cryst12111547) (abstract)
Adhesion of Bis-Salphen-Based Coordination Polymers to Graphene: Insights from Free Energy Perturbation Study, S Pyrlin and V Lenzi and A Silva and M Ramos and L Marques, POLYMERS, 14, 4525 (2022). (DOI: 10.3390/polym14214525) (abstract)
Simulating Polymerization by Boltzmann Inversion Force Field Approach and Dynamical Nonequilibrium Reactive Molecular Dynamics, M Monteferrante and S Succi and D Pisignano and M Lauricella, POLYMERS, 14, 4529 (2022). (DOI: 10.3390/polym14214529) (abstract)
Adsorption of hydrogen isotopes on graphene, ERC Wu and C Schneider and R Walz and J Park, NUCLEAR ENGINEERING AND TECHNOLOGY, 54, 4022-4029 (2022). (DOI: 10.1016/j.net2022.06.014) (abstract)
Dissipative Particle Dynamics Simulation of the Sensitive Anchoring Behavior of Smectic Liquid Crystals at Aqueous Phase, SW Chen and JL Zhang and HL Liu and TY Qiu and HX Tang and ZM Zhang, MOLECULES, 27, 7433 (2022). (DOI: 10.3390/molecules27217433) (abstract)
Molecular Dynamics Simulation of Nanoindentation of Nb-Zr Alloys with Different Zr Content, JZ Ren and HY Wu and L Wang and ZH Fan and YZ Qiu and L Yu and EX Shi, METALS, 12, 1820 (2022). (DOI: 10.3390/met12111820) (abstract)
Thermal Conductance of Copper-Graphene Interface: A Molecular Simulation, JR Zhu and SH Huang and ZN Xie and H Guo and H Yang, MATERIALS, 15, 7588 (2022). (DOI: 10.3390/ma15217588) (abstract)
Thermochemical Study of CH3NH3Pb(Cl1-xBrx)(3) Solid Solutions, M Mazurin and A Shelestova and D Tsvetkov and V Sereda and I Ivanov and D Malyshkin and A Zuev, MATERIALS, 15, 7675 (2022). (DOI: 10.3390/ma15217675) (abstract)
Atomic simulation of effects of Sigma 5 grain boundary on mechanical properties of Ni3Al, L Ma and SM Peng and CS Li and WY Hu, EUROPEAN PHYSICAL JOURNAL B, 95, 186 (2022). (DOI: 10.1140/epjb/s10051-022-00444-4) (abstract)
Inhibition Mechanism of EMIM-Cl to Methane Gas Hydrate by Molecular Dynamics Simulation, GZ Xin and N Xu and HW Li and FL Yin and YQ Qi and SQ Li and XY Su and Y Chen and BJ Sun, ENERGIES, 15, 7928 (2022). (DOI: 10.3390/en15217928) (abstract)
Anisotropy of two-dimensional materials under tension: A molecular dynamic study across graphene, hexagonal boron nitride and molybdenum disulphide, A Abdolazizi and S Chen and D Golberg and C Yan, FLATCHEM, 36, 100442 (2022). (DOI: 10.1016/j.flatc.2022.100442) (abstract)
Negative area-dependent nanoscale friction of annular graphene sheets, HW Zhang and JF Qu and ZJ Guo and LL Huang and QX Xie, AIP ADVANCES, 12, 115312 (2022). (DOI: 10.1063/5.0117212) (abstract)
Universal fast mode regime in wetting kinetics, SSH Zaidi and PK Jaiswal and M Priya and S Puri, PHYSICAL REVIEW E, 106, L052801 (2022). (DOI: 10.1103/PhysRevE.106.L052801) (abstract)
The Accuracy of Semi-Empirical Quantum Chemistry Methods on Soot Formation Simulation, Y Cong and Y Zhai and X Chen and H Li, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 13371 (2022). (DOI: 10.3390/ijms232113371) (abstract)
Evaluation of Machine Learning Interatomic Potentials for the Properties of Gold Nanoparticles, M Fronzi and RD Amos and R Kobayashi and N Matsumura and K Watanabe and RK Morizawa, NANOMATERIALS, 12, 3891 (2022). (DOI: 10.3390/nano12213891) (abstract)
On the Choice of Different Water Model in Molecular Dynamics Simulations of Nanopore Transport Phenomena, C Park and F Robinson and D Kim, MEMBRANES, 12, 1109 (2022). (DOI: 10.3390/membranes12111109) (abstract)
Learning physical states of bulk crystalline materials from atomic trajectories in molecular dynamics simulation, TS Liang and PP Shi and SQ Su and Z Zeng, CHINESE PHYSICS B, 31, 126402 (2022). (DOI: 10.1088/1674-1056/ac98a4) (abstract)
Ideal simple shear strengths of two HfNbTaTi-based quinary refractory multi-principal element alloys, SZ Xu and WR Jian and IJ Beyerlein, APL MATERIALS, 10, 111107 (2022). (DOI: 10.1063/5.0116898) (abstract)
Comparison of formation and evolution of radiation-induced defects in pure Ni and Ni-Co-Fe medium-entropy alloy, L Lang and HQ Deng and JY Tao and TF Yang and YP Lin and WY Hu, CHINESE PHYSICS B, 31, 126102 (2022). (DOI: 10.1088/1674-1056/ac891e) (abstract)
Molecular dynamics study of the mechanical properties and deformation behavior of graphene/metal composites, LR Safina and KA Krylova and JA Baimova, MATERIALS TODAY PHYSICS, 28, 100851 (2022). (DOI: 10.1016/j.mtphys.2022.100851) (abstract)
Influence of isotope effect on radiation resistance of monocrystalline silicon, YH Zhang and JB Lu and CQ Li and H Qu and X Zhang and Z Situ and XR Liu and YM Liu, AIP ADVANCES, 12, 115215 (2022). (DOI: 10.1063/5.0110096) (abstract)
Spall Fracture of Solid and Molten Copper: Molecular Dynamics, Mechanical Model and Strain Rate Dependence, PN Mayer and VV Pogorelko and DS Voronin and AE Mayer, METALS, 12, 1878 (2022). (DOI: 10.3390/met12111878) (abstract)
Uniaxial pulling and nano-scratching of a newly synthesized high entropy alloy, PF Fan and NK Katiyar and XW Zhou and S Goel, APL MATERIALS, 10, 111118 (2022). (DOI: 10.1063/5.0128135) (abstract)
Development of a scattering model for diatomic gas-solid surface interactions by an unsupervised machine learning approach, SM Nejad and S Nedea and A Frijns and D Smeulders, PHYSICS OF FLUIDS, 34, 117122 (2022). (DOI: 10.1063/5.0110117) (abstract)
A Multi-Scale Study on Deformation and Failure Process of Metallic Structures in Extreme Environment, ZH Li and CC Lu and AQ Shi and SH Zhao and BX Ou and N Wei, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 14437 (2022). (DOI: 10.3390/ijms232214437) (abstract)
One Dimensional Twisted Van der Waals Structures Constructed by Self- Assembling Graphene Nanoribbons on Carbon Nanotubes, K Zhou and LY Wang and RJ Wang and CY Wang and C Tang, MATERIALS, 15, 8220 (2022). (DOI: 10.3390/ma15228220) (abstract)
Molecular Dynamics Simulation of the Interfacial Shear Properties between Thermoplastic Polyurethane and Functionalized Graphene Sheet, YY Wang and GP Zou and JP Liu, POLYMERS, 14, 5032 (2022). (DOI: 10.3390/polym14225032) (abstract)
Graphene and 2D Hexagonal Boron Nitride Heterostructure for Thermal Management in Actively Tunable Manner, HB Sun and YL Jiang and RJ Hua and RH Huang and L Shi and Y Dong and SX Liang and J Ni and C Zhang and RY Dong and YR Song, NANOMATERIALS, 12, 4057 (2022). (DOI: 10.3390/nano12224057) (abstract)
Time-resolved microstructural changes in large amplitude oscillatory shear of model single and double component soft gels, GJ Donley and M Bantawa and E Del Gado, JOURNAL OF RHEOLOGY, 66, 1287-1304 (2022). (DOI: 10.1122/8.0000486) (abstract)
Misorientation-dependent transition between grain boundary migration and sliding in FCC metals, QS Huang and QK Zhao and HF Zhou and W Yang, INTERNATIONAL JOURNAL OF PLASTICITY, 159, 103466 (2022). (DOI: 10.1016/j.ijplas.2022.103466) (abstract)
Probing the atomic-scale origins of anti-friction and wear-resisting in graphene-coated high-entropy alloys, HC Xie and ZC Ma and W Zhang and HW Zhao and LQ Ren, MATERIALS & DESIGN, 223, 111178 (2022). (DOI: 10.1016/j.matdes.2022.111178) (abstract)
Protein conformation and electric attraction adsorption mechanisms on anodized magnesium alloy by molecular dynamics simulations, ZQ Zhang and HY Wang and L Wang and XB Chen and SK Guan and CG Lin and RC Zeng, JOURNAL OF MAGNESIUM AND ALLOYS, 10, 3143-3155 (2022). (DOI: 10.1016/j.jma.2021.04.005) (abstract)
Atomistic Investigation of Titanium Carbide Ti8C5 under Impact Loading, K Xia and HF Zhan and JL Shao and JQ Wang and ZQ Zheng and XJ Zhang and ZY Li, METALS, 12, 1989 (2022). (DOI: 10.3390/met12111989) (abstract)
Retainable short-range order effects on the strength and toughness of NbMoTaW refractory high-entropy alloys, WM Ji and MS Wu, INTERMETALLICS, 150, 107707 (2022). (DOI: 10.1016/j.intermet.2022.107707) (abstract)
Two-Dimensional Yukawa System: The Behavior of Defects near the Melting Region, BA Klumov, JETP LETTERS, 116, 703-707 (2022). (DOI: 10.1134/S0021364022602226) (abstract)
Effect of oxygen configurations on the mechanical properties of graphene oxide, MN Esfahani and S Shahbeigi and M Jabbari, JOURNAL OF APPLIED PHYSICS, 132, 174302 (2022). (DOI: 10.1063/5.0113425) (abstract)
Topological gelation of reconnecting polymers, A Bonato and D Marenduzzo and D Michieletto and E Orlandini, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2207728119 (2022). (DOI: 10.1073/pnas.2207728119) (abstract)
Deposition mechanism of molecular S-8 on the dolomite surface, SL Yue and L Wang and Y Wan and N Li and S Yuan and L Zhang and ML Yang, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1217, 113930 (2022). (DOI: 10.1016/j.comptc.2022.113930) (abstract)
Thermal softening-suppressed inter-granular embrittlement of polycrystalline 3C-SiC under diamond cutting, L Zhao and JG Zhang and YF Fu and JJ Zhang and A Hartmaier and T Sun, MATERIALS & DESIGN, 223, 111250 (2022). (DOI: 10.1016/j.matdes.2022.111250) (abstract)
Deposition of Horizontally Stacked Zn Crystals on Single Layer 1T-VSe2 for Dendrite-Free Zn Metal Anodes, YY Li and HL Wong and J Wang and WL Peng and YD Shen and MY Xu and Q An and JK Kim and B Yuan and WA Goddard and ZT Luo, ADVANCED ENERGY MATERIALS, 12 (2022). (DOI: 10.1002/aenm.202202983) (abstract)
Mechanism of Escape of a Single Chain from a Diblock Copolymer Micelle, SC Seeger and TP Lodge and KD Dorfman, MACROMOLECULES, 55, 10220-10228 (2022). (DOI: 10.1021/acs.macromol.2c01742) (abstract)
Local environment-mediated efficient electrocatalysis of CO2 to CO on Zn nanosheets, WY Wang and K Zhang and T Xu and YG Yao, DALTON TRANSACTIONS, 51, 17081-17088 (2022). (DOI: 10.1039/d2dt03112d) (abstract)
Structure and glide of Lomer and Lomer-Cottrell dislocations: Atomistic simulations for model concentrated alloy solid solutions, A Abu-Odeh and T Allaparti and M Asta, PHYSICAL REVIEW MATERIALS, 6, 103603 (2022). (DOI: 10.1103/PhysRevMaterials.6.103603) (abstract)
Agent-Based Modeling of Microbial Communities, K Nagarajan and CJ Ni and T Lu, ACS SYNTHETIC BIOLOGY, 11, 3564-3574 (2022). (DOI: 10.1021/acssynbio.2c00411) (abstract)
Comprehensive study on thermal decomposition mechanism and interaction of 3-Nitro-1,2,4-Triazol-5-One/Poly-3-nitromethyl-3-methylox- etane plastic bonded explosives, XF Yuan and QJ Guo and SH Zhang and RJ Gou and Y Huang, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 168, 105753 (2022). (DOI: 10.1016/j.jaap.2022.105753) (abstract)
Cluster Analysis in Liquids: A Novel Tool in TRAVIS, T Froembgen and J Blasius and V Alizadeh and A Chaumont and M Brehm and B Kirchner, JOURNAL OF CHEMICAL INFORMATION AND MODELING (2022). (DOI: 10.1021/acs.jcim.2c01244) (abstract)
Physical characteristics of fluorine-doped lithium oxide as advanced material for solid-electrolyte-interphase applications of lithium-air batteries, S Rezaee and H Araghi and H Noshad and Z Zabihi, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 1194 (2022). (DOI: 10.1140/epjp/s13360-022-03345-8) (abstract)
Investigation of the motion of fullerene-wheeled nano-machines on thermally activated curved gold substrates, MA Bakhtiari and S Seifi and M Tohidloo and A Shamloo, SCIENTIFIC REPORTS, 12, 18255 (2022). (DOI: 10.1038/s41598-022-22517-1) (abstract)
Inter-channel conversion between population-/coherence-channel dictates thermal transport in MAPbI(3) crystals, J Yang and A Jain and WL Ong, MATERIALS TODAY PHYSICS, 28, 100892 (2022). (DOI: 10.1016/j.mtphys.2022.100892) (abstract)
Role of alloying in the phonon and thermal transport of SnS-SnSe across the phase transition?, NC Ouyang and C Wang and Y Chen, MATERIALS TODAY PHYSICS, 28, 100890 (2022). (DOI: 10.1016/j.mtphys.2022.100890) (abstract)
Nanoscale Damage Production by Dynamic Tensile Rupture in alpha- Quartz, MG Guren and HA Sveinsson and A Malthe-Sorenssen and F Renard, GEOPHYSICAL RESEARCH LETTERS, 49, e2022GL100468 (2022). (DOI: 10.1029/2022GL100468) (abstract)
Molecular Dynamics Simulation Study on the Effect of Mn on the Tensile Behavior of a Ferrite/Austenite Iron Bicrystal, WT Liu and T Han and LL Wang and BY Zhu and JX Jiang and JQ Zhou, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022). (DOI: 10.1007/s11665-022-07582-x) (abstract)
Distinct impacts of polar and nematic self-propulsion on active unjamming, V Venkatesh and C Mondal and A Doostmohammadi, JOURNAL OF CHEMICAL PHYSICS, 157, 164901 (2022). (DOI: 10.1063/5.0103499) (abstract)
Verification of ideal dense matter equation of state by molecular dynamics simulation, Y Li and TW Xue and CJ Su and ZY Guo, JOURNAL OF APPLIED PHYSICS, 132, 165901 (2022). (DOI: 10.1063/5.0106738) (abstract)
Evaluation of the Reax Force-Field for Studying the Collision of an Energetic Proton with the DNA, JC de Faria and R Paupitz and ACT van Duin and MA Bernal, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc2c00756) (abstract)
Deep learning interatomic potential for Ca-O system at high pressure, FL Wu and F Zheng and WB He and XR Cao and TY Lu and ZZ Zhu and SQ Wu, PHYSICAL REVIEW MATERIALS, 6, 103802 (2022). (DOI: 10.1103/PhysRevMaterials.6.103802) (abstract)
Topological Transition in Multicyclic Chains with Structural Symmetry Inducing Stress-Overshoot Phenomena in Multicyclic/Linear Blends under Biaxial Elongational Flow, T Murashima and K Hagita and T Kawakatsu, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.2c01579) (abstract)
Resolving the odd-even oscillation of water dissociation at rutile TiO2(110)-water interface by machine learning accelerated molecular dynamics, YB Zhuang and RH Bi and J Cheng, JOURNAL OF CHEMICAL PHYSICS, 157, 164701 (2022). (DOI: 10.1063/5.0126333) (abstract)
Distribution of the mechanical properties of Ti-Cu combinatorial thin film evaluated using nanoindentation experiments and molecular dynamics with a neural network potential, T Miyagawa and Y Sakai and K Mori and N Kato and A Yonezu and K Ishibashi, MATERIALS TODAY COMMUNICATIONS, 33, 104750 (2022). (DOI: 10.1016/j.mtcomm.2022.104750) (abstract)
Size-Dependent Nucleation in Crystal Phase Transition from Machine Learning Metadynamics, PA Santos-Florez and H Yanxon and B Kang and YS Yao and Q Zhu, PHYSICAL REVIEW LETTERS, 129, 185701 (2022). (DOI: 10.1103/PhysRevLett.129.185701) (abstract)
On cyclic plasticity of nanostructured dual-phase CoCrFeNiAl high- entropy alloy: An atomistic study, ZY Zhao and JX Liu, JOURNAL OF APPLIED PHYSICS, 132, 164307 (2022). (DOI: 10.1063/5.0111778) (abstract)
Effect of grafting density on the adsorption of end-grafted polymer chains, HK Qi and X Yang and QH Yang and MB Luo, POLYMER, 259, 125330 (2022). (DOI: 10.1016/j.polymer.2022.125330) (abstract)
Study of dielectric properties of meta-aramid fibers by molecular dynamics methods using modified OPLSAA force field, F Yin and LJ Yang and W Hou and Y Yuan and H Yu, POLYMER, 259, 125331 (2022). (DOI: 10.1016/j.polymer.2022.125331) (abstract)
Revealing Atomistic Mechanisms of Gold-Catalyzed Germanium Growth Using Molecular Dynamics Simulations, ZY Wang and JX Wu and YM Wang, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c05276) (abstract)
Diffusion Model of Lennard-Jones Fluids Based on the Radial Distribution Function, XF Ji, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04019) (abstract)
Systematic Identification of Atom-Centered Symmetry Functions for the Development of Neural Network Potentials, MW Mudassir and SG Srinivasan and M Mynam and B Rai, JOURNAL OF PHYSICAL CHEMISTRY A (2022). (DOI: 10.1021/acs.jpca.2c04508) (abstract)
Understanding the Impact of Multi-Chain Ion Coordination in Poly(ether- Acetal) Electrolytes, S Sundararaman and DM Halat and JA Reimer and NP Balsara and D Prendergast, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.2c01897) (abstract)
Theoretical Framework Based on Molecular Dynamics and Data Mining Analyses for the Study of Potential Energy Surfaces of Finite- Size Particles, JPA de Mendonca and FV Calderan and TC Lourenco and MG Quiles and JLF Da Silva, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 5503-5512 (2022). (DOI: 10.1021/acs.jcim.2c00957) (abstract)
Molecular dynamics simulation of the ferroelectric phase transition in GeTe: Displacive or order-disorder character, D Dangic and S Fahy and I Savic, PHYSICAL REVIEW B, 106, 134113 (2022). (DOI: 10.1103/PhysRevB.106.134113) (abstract)
Regeneration of interfacial bonding force of waste carbon fibers by light: Process demonstration and atomic level analysis, M Kim and B Goh and J Kim and KS Kim and J Choi, ISCIENCE, 25, 105367 (2022). (DOI: 10.1016/j.isci.2022.105367) (abstract)
Oscillating electric field accelerating CO2 breaking through water bridge and enhancing oil recovery in shale: Insight from molecular perspective, H Zhang and WY Liu and WH Wang and ZM Pan and B Liu and GZ Lv and PH Zhao and WJ Fang, CHEMICAL PHYSICS LETTERS, 808, 140129 (2022). (DOI: 10.1016/j.cplett.2022.140129) (abstract)
Molecular dynamics study on the contribution of anisotropic phonon transmission to thermal conductivity of silicon, C Cheng and SQ Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 435702 (2022). (DOI: 10.1088/1361-648X/ac8bc1) (abstract)
Theoretical Investigation of the Oxygen Reduction Reaction over Platinum Catalysts Supported by Multi-Edged Vertically Aligned Carbon Nanofiber for Electrocatalyst Preparation, JY Xu and A Elangovan and C Liu and J Li and B Liu, CHEMELECTROCHEM, 9, e202200811 (2022). (DOI: 10.1002/celc.202200811) (abstract)
Resonance-Induced Reduction of Interfacial Tension of Water-Methane and Improvement of Methane Solubility in Water, ZM Pan and WY Liu and LY Yu and ZY Xie and Q Sun and PH Zhao and DM Chen and WJ Fang and B Liu, LANGMUIR, 38, 13594-13601 (2022). (DOI: 10.1021/acs.langmuir.2c02392) (abstract)
Nickel-Mediated In Situ Growth Mechanism of Top-Layered Graphene in the Vicinity of Diamond Grain Boundary: A Theoretical Study, SD Chen and QS Bai and HF Wang and WM Guo and YH Dou, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04409) (abstract)
Data-Driven Machine Learning to Predict Mechanical Properties of Monolayer Transition-Metal Dichalcogenides for Applications in Flexible Electronics, P Malakar and MSH Thakur and SM Nahid and MM Islam, ACS APPLIED NANO MATERIALS, 5, 16489-16499 (2022). (DOI: 10.1021/acsanm.2c03564) (abstract)
Crack growth in zirconium single crystal under cyclic loading: A molecular dynamics simulation, YF Zhang and DW Yuan and L Ma and BW Huang and XF Li and HQ Deng and SF Xiao and WY Hu, PHYSICS LETTERS A, 455, 128506 (2022). (DOI: 10.1016/j.physleta.2022.128506) (abstract)
Towards commonality between shear banding and glass-liquid transition in metallic glasses, ZY Yang and LH Dai, PHYSICAL REVIEW MATERIALS, 6, L100602 (2022). (DOI: 10.1103/PhysRevMaterials.6.L100602) (abstract)
Understanding the size and chirality dependence of bending stiffness of single-layer MoS2 by a spring-driven method, D Li and HW Zhang and YG Zheng and HF Ye, PHYSICAL REVIEW B, 106, 144109 (2022). (DOI: 10.1103/PhysRevB.106.144109) (abstract)
Understanding the stability and structural properties of ordered nanoporous metals towards their rational synthesis, JM Ortiz-Roldan and SRG Balestra and R Bueno-Perez and S Calero and E Garcia-Perez and CRA Catlow and AR Ruiz-Salvador and S Hamad, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 478, 20220201 (2022). (DOI: 10.1098/rspa.2022.0201) (abstract)
Robust combined modeling of crystalline and amorphous silicon grain boundary conductance by machine learning, C Lortaraprasert and J Shiomi, NPJ COMPUTATIONAL MATERIALS, 8, 219 (2022). (DOI: 10.1038/s41524-022-00898-1) (abstract)
Molecular Dynamics Investigation of Giant Clustering in Small-Molecule Solutions: The Case of Aqueous PEHA, ND Afify and CA Ferreiro-Rangel and MB Sweatman, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8882-8891 (2022). (DOI: 10.1021/acs.jpcb.2c04489) (abstract)
Encapsulation of Nanoparticles into Preformed Block Copolymer Micelles Driven by Competitive Solvation: Experimental Studies and Molecular Dynamic Simulations br, L Kumar and A Horechyy and J Paturej and B Nandan and JS Klos and JU Sommer and A Fery, MACROMOLECULES, 55, 9612-9626 (2022). (DOI: 10.1021/acs.macromol.2c01388) (abstract)
Molecular Modeling and Adsorption Characterization of Micro-Mesoporous Kerogen Nanostructures, S Parashar and PI Ravikovitch and AV Neimark, ENERGY & FUELS (2022). (DOI: 10.1021/acs.energyfuels.2c02876) (abstract)
Computational Screening of Metal Organic Frameworks for Ammonia Capture from H-2/N-2/NH3 Mixtures, ZF Zhu and HO Wang and XY Wu and K Luo and JR Fan, ACS OMEGA, 7, 37640-37653 (2022). (DOI: 10.1021/acsomega.2c04517) (abstract)
How gas recovery and carbon storage capacity response to dynamic deformation of kerogen upon CO2/CH4 competitive adsorption for CCUS? Evidence from molecular dynamics, JW Li and CH Sun, INTERNATIONAL JOURNAL OF COAL GEOLOGY, 263, 104113 (2022). (DOI: 10.1016/j.coal.2022.104113) (abstract)
Effect of electric field on coalescence of an oil-in-water emulsion stabilized by surfactant: a molecular dynamics study, YD Wang and SY Li and YW Zhang and ZL Zhang and SD Yuan and DS Wang, RSC ADVANCES, 12, 30658-30669 (2022). (DOI: 10.1039/d2ra04731d) (abstract)
Molecular Rotor-Rotor Heat Diffusion at the Origin of the Enhanced Thermal Conductivity of Hybrid Perovskites at High Temperatures, A Giri and S Thakur and A Mattoni, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c02124) (abstract)
Mechanistic Understanding of Sticker Aggregation in Supramolecular Polymers: Quantitative Insights from the Plateau Modulus of Triblock Copolymers, M Nebouy and J Morthomas and C Fusco and L Chazeau and S Jabbari-Farouji and GP Baeza, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.2c01455) (abstract)
Thermal stability of nanoscale ferroelectric domains by molecular dynamics modeling, AJ Klomp and R Khachaturyan and T Wallis and K Albe and A Gruenebohm, PHYSICAL REVIEW MATERIALS, 6, 104411 (2022). (DOI: 10.1103/PhysRevMaterials.6.104411) (abstract)
Prediction of Saturation Densities and Critical Properties of n-Decane, n-Pentadecane, and n-Eicosane Using Molecular Dynamics with Different Force-Fields, IU Samad and NA Darwish and M Qasim and M Al Zarooni, ACS OMEGA, 7, 40257-40266 (2022). (DOI: 10.1021/acsomega.2c05175) (abstract)
Atomistic Insights of Ti-Based MXenes Thermal Decomposition and Transformation to Carbon-Supported Ti-O Phases for Energy Applications, K Badawy and K Liao and N Singh, ACS APPLIED NANO MATERIALS, 5, 16731-16740 (2022). (DOI: 10.1021/acsanm.2c03723) (abstract)
Adsorption of oleic acid on magnetite facets, M Creutzburg and M Konuk and S Tober and S Chung and B Arndt and H Noei and RH Meissner and A Stierle, COMMUNICATIONS CHEMISTRY, 5, 134 (2022). (DOI: 10.1038/s42004-022-00741-0) (abstract)
An improved xenon equation of state for nanobubbles in UO2, L Yang and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 572, 154089 (2022). (DOI: 10.1016/j.jnucmat.2022.154089) (abstract)
Nucleation and growth of crystals inside polyethylene nano-droplets, H Zerze, JOURNAL OF CHEMICAL PHYSICS, 157, 154901 (2022). (DOI: 10.1063/5.0105466) (abstract)
Layering and capillary waves in the structure factor of liquid surfaces, J Hernandez-Munoz and P Tarazona and E Chacon, JOURNAL OF CHEMICAL PHYSICS, 157, 154703 (2022). (DOI: 10.1063/5.0118252) (abstract)
Computational study of the effect of grain boundary and nano-porosity on xenon behavior in UO2, SM Zamzamian and Z Kowsar and A Zolfaghari, JOURNAL OF APPLIED PHYSICS, 132, 155101 (2022). (DOI: 10.1063/5.0101954) (abstract)
Probing Friction Properties of Hydrogen-Free DLC Films in a Nitrogen Environment Based on ReaxFF Molecular Dynamics, XH Zhu and YY Luo and XW Wang and YH Jiang and H Zhang and Y Peng and YH Liu, LANGMUIR, 38, 13177-13186 (2022). (DOI: 10.1021/acs.langmuir.2c01994) (abstract)
On the calculation of crystal-melt interface free energy and interface stiffness using Ni as a model system, L Liu and L Wang and LK Wu and BQ Fu and J Li and YJ Zhao and B Xu and H Wang, JOURNAL OF APPLIED PHYSICS, 132, 155104 (2022). (DOI: 10.1063/5.0108273) (abstract)
Thermal Transport through Polymer-Linked Gold Nanoparticles, XF Wei and E Harazinska and YN Zhao and Y Zhuang and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c05816) (abstract)
Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti3C2 MXenes, K Ganeshan and R Khanal and MG Muraleedharan and M Hellstrom and PRC Kent and S Irle and ACT van Duin, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00771) (abstract)
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Development of a digital twin of a tablet that mimics a real solid dosage form: Differences in the dissolution profile in conventional mini-USP II and a biorelevant colon model, M Schuett and K Stamatopoulos and HK Batchelor and MJH Simmons and A Alexiadis, EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES, 179, 106310 (2022). (DOI: 10.1016/j.ejps.2022.106310) (abstract)
Ultrafast Laser-Induced Formation of Hollow Gold Nanorods and Their Optical Properties, Y Gan and H Cai and C Niu, ACS OMEGA, 7, 39287-39293 (2022). (DOI: 10.1021/acsomega.2c05436) (abstract)
Raking Process for Powder Bed Fusion of Ti-6Al-4V Alloy Powder Analyzed by Discrete Element Method, M Okugawa and Y Isono and Y Koizumi and T Nakano, MATERIALS TRANSACTIONS (2022). (DOI: 10.2320/matertrans.MT- MLA2022010) (abstract)
Two-dimensional demixing within multilayered nanoemulsion films, HM Seo and S Kim and S Kwon and Y Kim and M Sung and J Yang and B Lee and J Sung and MH Kang and J Park and K Shin and WB Lee and JW Kim, SCIENCE ADVANCES, 8, eabn0597 (2022). (DOI: 10.1126/sciadv.abn0597) (abstract)
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Quantitative evaluation of the short-range order strengthening effect on solid solution and GB strength Mg-Y alloys by ab initio calculations, H Su and GY Tian and C Zhang and S Wang and CP Xue and JS Wang and SK Guan, JOURNAL OF MATERIALS SCIENCE, 57, 19986-20001 (2022). (DOI: 10.1007/s10853-022-07823-3) (abstract)
Atomic Simulation of Effect of Stress-Relief Annealing on the Regulation of Residual Stress in Nano-cutting of gamma-TiAl Alloy, P Yao and RC Feng and H Cao and Y Liu and HY Li and CL Lei and JC Zhang and WY Jin, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022). (DOI: 10.1007/s11665-022-07548-z) (abstract)
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On the melting point depression, coalescence, and chemical ordering of bimetallic nanoparticles: the miscible Ni-Pt system, E Toulkeridou and J Kioseoglou and P Grammatikopoulos, NANOSCALE ADVANCES, 4, 4819-4828 (2022). (DOI: 10.1039/d2na00418f) (abstract)
Structure and Dynamics of Hydrofluorocarbon/Ionic Liquid Mixtures: An Experimental and Molecular Dynamics Study, N Wang and Y Zhang and KS Al-Barghouti and R Kore and AM Scurto and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8309-8321 (2022). (DOI: 10.1021/acs.jpcb.2c05787) (abstract)
Investigation of an oleophobic-hydrophilic polymer brush with switchable wettability for easy-to-clean coatings, AS Munch and F Simon and H Merlitz and P Uhlmann, EUROPEAN POLYMER JOURNAL, 180, 111629 (2022). (DOI: 10.1016/j.eurpolymj.2022.111629) (abstract)
Wall-wall and kink-kink interactions in ferroelastic materials, GM Lu and XD Ding and J Sun and EKH Salje, PHYSICAL REVIEW B, 106, 144105 (2022). (DOI: 10.1103/PhysRevB.106.144105) (abstract)
Impact of Loading-Dependent Intrinsic Framework Flexibility on Adsorption in UiO-66, JK Johnson and PB Shukla, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 17699-17711 (2022). (DOI: 10.1021/acs.jpcc.2c04629) (abstract)
Potential of Mean Force for Face-Face Interactions between Pairs of 2:1 Clay Mineral Platelets, HJ Zhu and AJ Whittle and RJM Pellenq, LANGMUIR, 38, 13065-13074 (2022). (DOI: 10.1021/acs.langmuir.2c01632) (abstract)
Size-dependent melting of onion-like fullerenic carbons: a molecular dynamics and machine learning study, R Fu and YH Xu and S Qiao and YS Liu and YW Lin and Y Li and ZS Zhang and JY Wu, JOURNAL OF PHYSICS- CONDENSED MATTER, 34, 425402 (2022). (DOI: 10.1088/1361-648X/ac877e) (abstract)
Tribological Design by Molecular Dynamics Simulation: Influence of the Molecular Structure on Wall Slip and Bulk Shear, S Mehrnia and PF Pelz, CHEMICAL ENGINEERING & TECHNOLOGY (2022). (DOI: 10.1002/ceat.202200448) (abstract)
Crowding-Induced Spatial Organization of Gene Expression in Cell-Sized Vesicles, G Chauhan and SE Norred and RM Dabbs and PM Caveney and JKV George and CP Collier and ML Simpson and SM Abel, ACS SYNTHETIC BIOLOGY, 11, 3733-3742 (2022). (DOI: 10.1021/acssynbio.2c00336) (abstract)
Thermally Conductive Self-Healing Nanoporous Materials Based on Hydrogen-Bonded Organic Frameworks, MA Rahman and CJ Dionne and A Giri, NANO LETTERS (2022). (DOI: 10.1021/acs.nanolett.2c03032) (abstract)
Studies of frictional sliding contact by molecular dynamics assisted continuum mechanics, M Motezaker and SP Xiao and AR Khoei and JA Zakeri, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2022). (DOI: 10.1080/15376494.2022.2137885) (abstract)
Accurate Quantum-Mechanically Derived Force-Fields through a Fragment- Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter, LG da Silveira and PR Livotto and D Padula and JG Vilhena and G Prampolini, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 6905-6919 (2022). (DOI: 10.1021/acs.jctc.2c00747) (abstract)
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Unraveling the oxidation mechanism of an AlCoCrFeNi high-entropy alloy at 1100?C, J Lu and GL Ren and Y Chen and H Zhang and L Li and AH Huang and XZ Liu and HY Cai and X Shan and LR Luo and XC Zhang and XF Zhao, CORROSION SCIENCE, 209, 110736 (2022). (DOI: 10.1016/j.corsci.2022.110736) (abstract)
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Quinary, Senary, and Septenary High Entropy Alloy Nanoparticle Catalysts from Core@Shell Nanoparticles and the Significance of Intraparticle Heterogeneity, SLA Bueno and A Leonardi and N Kar and K Chatterjee and X Zhan and CQ Chen and ZY Wang and M Engel and V Fung and SE Skrabalak, ACS NANO, 16, 18873-18885 (2022). (DOI: 10.1021/acsnano.2c07787) (abstract)
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Substituent engineering of the diboron molecular architecture for a nondoped and ultrathin emitting layer, TL Wu and J Lei and CM Hsieh and YK Chen and PY Huang and PT Lai and TY Chou and WC Lin and W Chen and CH Yu and LY Hsu and HW Lin and CH Cheng, CHEMICAL SCIENCE, 13, 12996-13005 (2022). (DOI: 10.1039/d2sc04725j) (abstract)
Influence of PEG-containing cation on molecular state of water in water-Acetate based ionic liquids mixtures, D Kurchavov and U Rustambek and M Haddad and A Ottochian and G Lefevre and I Ciofini and V Lair and P Volovitch, JOURNAL OF MOLECULAR LIQUIDS, 367, 120564 (2022). (DOI: 10.1016/j.molliq.2022.120564) (abstract)
Generalised deep-learning workflow for the prediction of hydration layers over surfaces, YS Ranawat and YM Jaques and AS Foster, JOURNAL OF MOLECULAR LIQUIDS, 367, 120571 (2022). (DOI: 10.1016/j.molliq.2022.120571) (abstract)
Nanoscale insight into structural characteristics and dynamic properties of C-S-H after decalcification by reactive molecular dynamics simulations, YZ Liang, MATERIALS TODAY COMMUNICATIONS, 33, 104684 (2022). (DOI: 10.1016/j.mtcomm.2022.104684) (abstract)
Active Refrigerators Powered by Inertia, L Hecht and S Mandal and H Lowen and B Liebchen, PHYSICAL REVIEW LETTERS, 129, 178001 (2022). (DOI: 10.1103/PhysRevLett.129.178001) (abstract)
Solvent-Assisted Hopping Mechanism Enables Ultrafast of Lithium-Ion Batteries LETTER, XT Huang and RH Li and CC Sun and HK Zhang and SQ Zhang and L Lv and YQ Huang and LW Fan and LX Chen and M Noked and XL Fan, ACS ENERGY LETTERS, 7, 3947-3957 (2022). (DOI: 10.1021/acsenergylett.2c02240) (abstract)
Molecular dynamics simulations of cold welding of nanoporous amorphous alloys: effects of welding conditions and microstructures, YH Zhang and L Su and JF Xu and YQ Hu and XM Liu and SH Ding and JJ Li and R Xia, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25462-25479 (2022). (DOI: 10.1039/d2cp03624j) (abstract)
Formation Mechanism and High Thermoelectric Performance of Cu5+3xFe1-xS4 Icosahedral Nanoparticles with Distinctive Core-Shell Structures, SK Zheng and XL Yang and H Wang and B Zhang and X Xiong and X Lu and G Han and GY Wang and XY Zhou, ADVANCED ENERGY MATERIALS, 12 (2022). (DOI: 10.1002/aenm.202202575) (abstract)
Polymeric membranes with aligned zeolite nanosheets for sustainable energy storage, YS Xia and HY Cao and F Xu and YX Chen and Y Xia and DZ Zhang and LH Dai and K Qu and C Lian and K Huang and WH Xing and WQ Jin and Z Xu, NATURE SUSTAINABILITY, 5, 1080-+ (2022). (DOI: 10.1038/s41893-022-00974-w) (abstract)
Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules, JY Choi and P Zhang and K Mehta and A Blanchard and ML Pasini, JOURNAL OF CHEMINFORMATICS, 14, 70 (2022). (DOI: 10.1186/s13321-022-00652-1) (abstract)
Mechanical and thermal properties of carbon nanotubes in carbon nanotube fibers under tension-torsion loading, MW Niu and CX Cui and R Tian and YS Zhao and LL Miao and WZ Hao and JX Li and C Sui and XD He and C Wang, RSC ADVANCES, 12, 30085-30093 (2022). (DOI: 10.1039/d2ra05360h) (abstract)
Influence of Polymer Characteristics on the Self-Assembly of Polymer- Grafted Metal-Organic Framework Particles, K Barcus and PA Lin and YL Zhou and G Arya and SM Cohen, ACS NANO, 16, 18168-18177 (2022). (DOI: 10.1021/acsnano.2c05175) (abstract)
Analysis of Structural Development and Defects during the Anisotropic Growth of Silicon, LX Li and TH Gao, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8544-8552 (2022). (DOI: 10.1021/acs.jpcb.2c04689) (abstract)
Exploring the configurational space of amorphous graphene with machine- learned atomic energies, Z El-Machachi and M Wilson and VL Deringer, CHEMICAL SCIENCE, 13, 13720-13731 (2022). (DOI: 10.1039/d2sc04326b) (abstract)
Synergistic effect of ionic liquid (IL) cation and anion inhibits negative difference effect on Mg in water- IL mixtures, D Kurchavov and U Rustambek and A Ottochian and A Seyeux and I Ciofini and P Marcus and V Lair and P Volovitch, CORROSION SCIENCE, 209, 110723 (2022). (DOI: 10.1016/j.corsci.2022.110723) (abstract)
The structure and dynamics of bottlebrushes: Simulation and experimental studies combined, W Raj and K Halagan and S Kadlubowski and P Maczugowska and K Szutkowski and JL Jung and J Pietrasik and S Jurga and A Sikorski, POLYMER, 261, 125409 (2022). (DOI: 10.1016/j.polymer.2022.125409) (abstract)
Ab initio investigations in amorphous silicon dioxide: Proposing a multi-state defect model for electron and hole capture, C Wilhelmer and D Waldhoer and M Jech and AB El-Sayed and L Cvitkovich and M Waltl and T Grasser, MICROELECTRONICS RELIABILITY, 139, 114801 (2022). (DOI: 10.1016/j.microrel.2022.114801) (abstract)
Origin of trap assisted tunnelling in ammonia annealed SiC trench MOSFETs, J Berens and MV Mistry and D Waldhor and A Shluger and G Pobegen and T Grasser, MICROELECTRONICS RELIABILITY, 139, 114789 (2022). (DOI: 10.1016/j.microrel.2022.114789) (abstract)
Revealing Phosphorus Nitrides up to the Megabar Regime: Synthesis of alpha '-P3N5, delta-P3N5 and PN2, D Laniel and F Trybel and A Neri and YQ Yin and A Aslandukov and T Fedotenko and S Khandarkhaeva and F Tasnadi and S Chariton and C Giacobbe and EL Bright and M Hanfland and V Prakapenka and W Schnick and IA Abrikosov and L Dubrovinsky and N Dubrovinskaia, CHEMISTRY-A EUROPEAN JOURNAL, 28 (2022). (DOI: 10.1002/chem.202201998) (abstract)
Effect of lattice distortion and grain size on the crack tip behaviour in Co-Cr-Cu-Fe-Ni under mode-I and mode-II loading, SK Singh and A Parashar, ENGINEERING FRACTURE MECHANICS, 274, 108809 (2022). (DOI: 10.1016/j.engfracmech.2022.108809) (abstract)
Shear-band blunting governs superior mechanical properties of shape memory metallic glass composites, L Zhang and TY Yan and D Sopu and Y Wu and BB Jiang and K Du and HF Zhang and J Eckert, ACTA MATERIALIA, 241, 118422 (2022). (DOI: 10.1016/j.actamat.2022.118422) (abstract)
Effect of vibration parameters on the material removal characteristics of high-entropy alloy in scratching, DQ Doan and TH Fang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 232, 107597 (2022). (DOI: 10.1016/j.ijmecsci.2022.107597) (abstract)
Interaction between crack and grain boundary in magnesium, ZY Xing and HD Fan and GZ Kang, ENGINEERING FRACTURE MECHANICS, 275, 108866 (2022). (DOI: 10.1016/j.engfracmech.2022.108866) (abstract)
Modeling Chemical Reactions in Alkali Carbonate-Hydroxide Electrolytes with Deep Learning Potentials, A Mondal and D Kussainova and SW Yue and AZ Panagiotopoulos, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00816) (abstract)
Formation of One-Dimensional van der Waals Heterostructures via Self- Assembly of Blue Phosphorene Nanoribbons to Carbon Nanotubes, Y Sun and K Zhou and RJ Wang and ZH Zhang and C Tang and WL Guo, ACTA MECHANICA SOLIDA SINICA, 35, 913-921 (2022). (DOI: 10.1007/s10338-022-00358-9) (abstract)
An atomistic study of deformation mechanisms in metal matrix nanocomposite materials, MS Hasan and G Berkeley and K Polifrone and WW Xu, MATERIALS TODAY COMMUNICATIONS, 33, 104658 (2022). (DOI: 10.1016/j.mtcomm.2022.104658) (abstract)
A molecular dynamics study on the lubrication performance of ionic liquids, HD Jiang and YF Yu and WW Tang and RH Zhou and WJ Shi and LC Bai, JOURNAL OF MATERIALS SCIENCE, 57, 18874-18888 (2022). (DOI: 10.1007/s10853-022-07744-1) (abstract)
Security labeling and optical information encryption enabled by laser- printed silicon Mie resonators, S Syubaev and I Gordeev and E Modin and V Terentyev and D Storozhenko and S Starikov and AA Kuchmizhak, NANOSCALE, 14, 16618-16626 (2022). (DOI: 10.1039/d2nr04179k) (abstract)
Unravelling viral dynamics through molecular dynamics simulations- A brief overview, S Borkotoky and D Dey and Z Hazarika and A Joshi and K Tripathi, BIOPHYSICAL CHEMISTRY, 291, 106908 (2022). (DOI: 10.1016/j.bpc.2022.106908) (abstract)
A random batch Ewald method for charged particles in the isothermal- isobaric ensemble, JY Liang and P Tan and L Hong and S Jin and ZL Xu and L Li, JOURNAL OF CHEMICAL PHYSICS, 157, 144102 (2022). (DOI: 10.1063/5.0107140) (abstract)
Size-dependent dissolution behavior of CaO in the CaO-SiO2-FeO slag system: A molecular dynamics study, C Gu and ZY Lyu and YP Bao, JOURNAL OF MOLECULAR LIQUIDS, 367, 120488 (2022). (DOI: 10.1016/j.molliq.2022.120488) (abstract)
Correlations for the specific heat capacity of (UxPu1-x)1-yGdyO2-z derived from molecular dynamics, COT Galvin and M Machida and H Nakamura and DA Andersson and MWD Cooper, JOURNAL OF NUCLEAR MATERIALS, 572, 154028 (2022). (DOI: 10.1016/j.jnucmat.2022.154028) (abstract)
Molecular insights on the crystalline cellulose-water interfaces via three-dimensional atomic force microscopy, A Yurtsever and PX Wang and F Priante and YM Jaques and K Miyazawa and MJ MacLachlan and AS Foster and T Fukuma, SCIENCE ADVANCES, 8, eabq0160 (2022). (DOI: 10.1126/sciadv.abq0160) (abstract)
Activated I-BAR IRSp53 clustering controls the formation of VASP-actin- based membrane protrusions, FC Tsai and JM Henderson and Z Jarin and E Kremneva and Y Senju and J Pernier and O Mikhajlov and J Manzi and K Kogan and C Le Clainche and GA Voth and P Lappalainen and P Bassereau, SCIENCE ADVANCES, 8, eabp8677 (2022). (DOI: 10.1126/sciadv.abp8677) (abstract)
A molecular dynamics study of the mechanical properties of kaolinite under uniaxial and isothermal compression at various temperatures, Y Cui and HY Wang and HY Zhao and H Yang, CLAY MINERALS, 57, 131-138 (2022). (DOI: 10.1180/clm.2022.21) (abstract)
A data-science approach to predict the heat capacity of nanoporous materials, SM Moosavi and BA Novotny and D Ongari and E Moubarak and M Asgari and O Kadioglu and C Charalambous and A Ortega-Guerrero and AH Farmahini and L Sarkisov and S Garcia and F Noe and B Smit, NATURE MATERIALS, 21, 1419-+ (2022). (DOI: 10.1038/s41563-022-01374-3) (abstract)
Molecular insight into interfacial tension modulated by mixed cationic and anionic surfactants, LX Zhou and SC Li and KX Wang and YG Yan, PETROLEUM SCIENCE AND TECHNOLOGY (2022). (DOI: 10.1080/10916466.2022.2134892) (abstract)
Elastogranular columns and beams, A Guerra and C Lautzenhiser and X Jiang and K Flanagan and D Rak and S Tibbits and DP Holmes, SOFT MATTER, 18, 8262-8270 (2022). (DOI: 10.1039/d2sm01010k) (abstract)
Modeling the Effect of Defects and Disorder in Amorphous Metal-Organic Frameworks, I Bechis and AF Sapnik and A Tarzia and EH Wolpert and MA Addicoat and DA Keen and TD Bennett and KE Jelfs, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c01528) (abstract)
Molecular insights into the adsorption of chloride ions in calcium silicate hydrate gels: The synergistic effect of calcium to silicon ratio and sulfate ion, N Wang and RQ Zhao and L Zhang and XM Guan, MICROPOROUS AND MESOPOROUS MATERIALS, 345, 112248 (2022). (DOI: 10.1016/j.micromeso.2022.112248) (abstract)
Effect of crystal defects in iron on carbon diffusivity: Analytical model married to atomistics, SE Restrepo and P Andric and AT Paxton, PHYSICAL REVIEW MATERIALS, 6, L100801 (2022). (DOI: 10.1103/PhysRevMaterials.6.L100801) (abstract)
High performance of carbon nanotube elastocaloric refrigerators over a large temperature span, TNY Silva and AF Fonseca, PHYSICAL REVIEW B, 106, 165413 (2022). (DOI: 10.1103/PhysRevB.106.165413) (abstract)
Co-nonsolvency Transition in Polymer Solutions: A Simulation Study, Z Mohammadyarloo and JU Sommer, MACROMOLECULES, 55, 8975-8986 (2022). (DOI: 10.1021/acs.macromol.2c01280) (abstract)
Mechanical performance of the polymer-inorganic interfaces: Molecular mechanisms and modes of failure, SJ Wang and M Zhang and J Feng and ZP Xu, MECHANICS OF MATERIALS, 175, 104479 (2022). (DOI: 10.1016/j.mechmat.2022.104479) (abstract)
Resource utilization of waste HFC-134a refrigerant by supercritical gasification method: A reactive molecular dynamic study, W Yu and C Liu and QB Li and LY Xin and SK Wang, PROCESS SAFETY AND ENVIRONMENTAL PROTECTION, 168, 399-409 (2022). (DOI: 10.1016/j.psep.2022.09.081) (abstract)
Schwarzites and schwarzynes based load-bear resistant 3D printed hierarchical structures, EF Oliveira and RS Ambekar and DS Galvao and CS Tiwary, ADDITIVE MANUFACTURING, 60, 103180 (2022). (DOI: 10.1016/j.addma.2022.103180) (abstract)
Local nanoflow field produced by the bladed rotor in a rotation transmission nanosystem in water environments, K Cai and PW Wu and QH Qin, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 286, 116046 (2022). (DOI: 10.1016/j.mseb.2022.116046) (abstract)
Hygroscopic protic ionic liquids as electrolytes for electric double layer capacitors, L Dick and T Stettner and YX Liu and SQ Liu and B Kirchner and A Balducci, ENERGY STORAGE MATERIALS, 53, 744-753 (2022). (DOI: 10.1016/j.ensm.2022.09.025) (abstract)
Porous amorphous nitinol synthesized by argon injection: a molecular dynamics study, AA Tsygankov and BN Galimzyanov and AV Mokshin, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 414003 (2022). (DOI: 10.1088/1361-648X/ac8512) (abstract)
Non-equilibrium dynamics of bacterial colonies-growth, active fluctuations, segregation, adhesion, and invasion, K Zhou and M Hennes and B Maier and G Gompper and B Sabass, COMMUNICATIONS PHYSICS, 5, 251 (2022). (DOI: 10.1038/s42005-022-01018-7) (abstract)
Density-tunable pathway complexity in a minimalistic self-assembly model, M Becchi and R Capelli and C Perego and GM Pavan and C Micheletti, SOFT MATTER, 18, 8106-8116 (2022). (DOI: 10.1039/d2sm00968d) (abstract)
Effects of temperature on ion transport in C-A-S-H gel nanopores: insights from molecular dynamics simulations, RJ Wen and YQ Chen and T Guo and L Yuan and TF Wang and Q Yu and YM Tu and G Sas and L Elfgren, JOURNAL OF MATERIALS SCIENCE, 57, 18437-18455 (2022). (DOI: 10.1007/s10853-022-07796-3) (abstract)
Effect of Na-ion intercalation on the thermal conductivity of carbon honeycomb nanostructure, JQ Zhang and WL Liu and LB Yang and RH Zhou and W He and B Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25537-25546 (2022). (DOI: 10.1039/d2cp03604e) (abstract)
Kinetic model description of dissipation and recovery in collagen fibrils under cyclic loading, A Suhail and A Banerjee and R Rajesh, PHYSICAL REVIEW E, 106, 044407 (2022). (DOI: 10.1103/PhysRevE.106.044407) (abstract)
Ultralow Friction and High Robustness of Monolayer Ionic Liquids, YM Lu and YL Wang and F Huo and W Chen and M Ma and WL Ding and HY He and SJ Zhang, ACS NANO (2022). (DOI: 10.1021/acsnano.2c05779) (abstract)
Cluster expansions of multicomponent ionic materials: Formalism and methodology, L Barroso-Luque and PC Zhong and JH Yang and FY Xie and TA Chen and B Ouyang and G Ceder, PHYSICAL REVIEW B, 106, 144202 (2022). (DOI: 10.1103/PhysRevB.106.144202) (abstract)
Ultrafast nano generation of acoustic waves in water via a single carbon nanotube, M Diego and M Gandolfi and A Casto and FM Bellussi and F Vialla and A Crut and S Roddaro and M Fasano and F Vallee and N Del Fatti and P Maioli and F Banfi, PHOTOACOUSTICS, 28, 100407 (2022). (DOI: 10.1016/j.pacs.2022.100407) (abstract)
Molecular dynamics study on friction of the iron-aluminum alloy, XM Li and RZ Zhang and ZB Liu and YF Pu, MATERIALS TODAY COMMUNICATIONS, 33, 104402 (2022). (DOI: 10.1016/j.mtcomm.2022.104402) (abstract)
Thermal stability and melting mechanism of diamond nanothreads: Insight from molecular dynamics simulation, M Eidani and H Akbarzadeh and E Mehrjouei and M Abbaspour and S Salemi and H Yaghoubi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 655, 130248 (2022). (DOI: 10.1016/j.colsurfa.2022.130248) (abstract)
Computing dissipative particle dynamics interactions to render molecular structure and temperature-dependent properties of simple liquids, H Camoglu and T Urbic and G de With and G Kacar, JOURNAL OF MOLECULAR LIQUIDS, 367, 120539 (2022). (DOI: 10.1016/j.molliq.2022.120539) (abstract)
Exploring the influence of percolation on vacancy-mediated diffusion in CoCrNi multi-principal element alloys, BA Xu and SH Ma and YX Xiong and J Zhang and SS Huang and JJ Kai and SJ Zhao, MATERIALS & DESIGN, 223, 111238 (2022). (DOI: 10.1016/j.matdes.2022.111238) (abstract)
Measurement and Simulation of Mechanical and Optical Properties of Sputtered Amorphous SiC Coatings, G Favaro and M Bazzan and A Amato and F Arciprete and E Cesarini and AJ Corso and F De Matteis and TH Dao and M Granata and C Honrado-Benitez and N Gutierrez-Luna and JI Larruquert and G Lorenzin and D Lumaca and G Maggioni and M Magnozzi and MG Pelizzo and E Placidi and P Prosposito and F Puosi, PHYSICAL REVIEW APPLIED, 18, 044030 (2022). (DOI: 10.1103/PhysRevApplied.18.044030) (abstract)
Phase Behavior and Morphology of Blends Containing Associating Polymers: Insights from Liquid-State Theory and Molecular Simulations, A Kulshreshtha and A Jayaraman, MACROMOLECULES, 55, 9297-9311 (2022). (DOI: 10.1021/acs.macromol.2c01139) (abstract)
Effect of the N-Alkyl Side Chain on the Amide-Water Interactions, EO Nachaki and FM Leonik and DG Kuroda, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8290-8299 (2022). (DOI: 10.1021/acs.jpcb.2c04988) (abstract)
Machine Learning-Guided Discovery of Ternary Compounds Containing La, P, and Group 14 Elements, HJ Sun and C Zhang and WY Xia and L Tang and RH Wang and G Akopov and NW Hewage and KM Ho and K Kovnir and CZ Wang, INORGANIC CHEMISTRY, 61, 16699-16706 (2022). (DOI: 10.1021/acs.inorgchem.2c02431) (abstract)
Self-Assembly of a Graphene Oxide Liquid Crystal for Water Treatment, XL Lu and JC Shao and HZ Chi and W Zhang and HY Qin, ACS APPLIED MATERIALS & INTERFACES, 14, 47549-47559 (2022). (DOI: 10.1021/acsami.2c11290) (abstract)
Computational study of effect of radiation induced crosslinking on the properties of flattened carbon nanotubes, PS Gaikwad and M Kowalik and A van Duin and GM Odegard, RSC ADVANCES, 12, 28945-28953 (2022). (DOI: 10.1039/d2ra05550c) (abstract)
Ionic Dynamics of the Charge Carrier in Layered Solid Materials for Mg Rechargeable Batteries, CH Wang and T Mueller and RS Assary, CHEMISTRY OF MATERIALS, 34, 8769-8776 (2022). (DOI: 10.1021/acs.chemmater.2c019548769Chem) (abstract)
Molecular Dynamics Simulations on the Flow Behavior of 5CB Liquid Crystal Sandwiched Between Iron Walls, H Chen and QL Sun and GC Xiao and ZQ Chen and MD Yi and JJ Zhang and CH Xu, ADVANCED THEORY AND SIMULATIONS, 5 (2022). (DOI: 10.1002/adts.202200346) (abstract)
Direct strain correlations at the single-atom level in three- dimensional core-shell interface structures, H Jo and DH Wi and T Lee and Y Kwon and C Jeong and J Lee and H Baik and AJ Pattison and W Theis and C Ophus and P Ercius and YL Lee and S Ryu and SW Han and Y Yang, NATURE COMMUNICATIONS, 13, 5957 (2022). (DOI: 10.1038/s41467-022-33236-6) (abstract)
Accurate Modeling of Bromide and Iodide Hydration with Data- Driven Many-Body Potentials, A Caruso and XY Zhu and JL Fulton and F Paesani, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8266-8278 (2022). (DOI: 10.1021/acs.jpcb.2c04698) (abstract)
Optimal experiment design for element specific atom counting using multiple annular dark field scanning transmission electron microscopy detectors, DG Senturk and A De Backer and T Friedrich and S Van Aert, ULTRAMICROSCOPY, 242, 113626 (2022). (DOI: 10.1016/j.ultramic.2022.113626) (abstract)
Low-energy moire phonons in twisted bilayer van der Waals heterostructures, JZ Lu and ZY Zhu and M Angeli and DT Larson and E Kaxiras, PHYSICAL REVIEW B, 106, 144305 (2022). (DOI: 10.1103/PhysRevB.106.144305) (abstract)
Influences of grain size, temperature, and strain rate on mechanical properties of Al0.3CoCrFeNi high-entropy alloys, TN Vu and VT Pham and TH Fang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 858, 144158 (2022). (DOI: 10.1016/j.msea.2022.144158) (abstract)
Enhanced vapor sorption in block and random copolymer brushes, I Glisic and GCR van Eck and LA Smook and S de Beer, SOFT MATTER, 18, 8398-8405 (2022). (DOI: 10.1039/d2sm00868h) (abstract)
SEI formation mechanisms and Li plus dissolution in lithium metal anodes: Impact of the electrolyte composition and the electrolyte-to- anode ratio, SP Beltran and PB Balbuena, JOURNAL OF POWER SOURCES, 551, 232203 (2022). (DOI: 10.1016/j.jpowsour.2022.232203) (abstract)
Revealing the influence of porosity and temperature on transport properties of nanobubble solution with molecular dynamics simulations, SN Hong and JH Ri and SY Mun and CJ Yu, JOURNAL OF MOLECULAR LIQUIDS, 367, 120518 (2022). (DOI: 10.1016/j.molliq.2022.120518) (abstract)
Adsorption of ammonium ions onto the external surface of smectite: Effects of layer charge, concentration, anion and comparison with interlayer adsorption, CL Peng and GS Wang and X Zhu and L Qin and XS Shao, APPLIED CLAY SCIENCE, 230, 106716 (2022). (DOI: 10.1016/j.clay.2022.106716) (abstract)
Multiscale rheology model for entangled Nylon 6 melts, HY Liang and K Yoshimoto and M Kitabata and U Yamamoto and JJ de Pablo, JOURNAL OF POLYMER SCIENCE, 60, 3071-3084 (2022). (DOI: 10.1002/pol.20220434) (abstract)
Atomistic characterization of the SiO2 high-density liquid/low-density liquid interface, X Zhang and BB Laird and HT Liang and WL Lu and ZY Yu and XM Ma and Y Cheng and Y Yang, JOURNAL OF CHEMICAL PHYSICS, 157, 134703 (2022). (DOI: 10.1063/5.0107674) (abstract)
Molecular dynamics simulation of spallation of metallic glasses under ultra-high strain rates, JC Rong and PZ Zhu and YM Xu, MATERIALS TODAY COMMUNICATIONS, 33, 104597 (2022). (DOI: 10.1016/j.mtcomm.2022.104597) (abstract)
Consistent and Transferable Force Fields for Statistical Copolymer Systems at the Mesoscale, RLN Mbitou and F Goujon and A Dequidt and B Latour and J Tchoufag and R Blaak and N Martzel and C Emeriau-Viard and J Devemy and S Garruchet and E Munch and P Hauret and P Malfreyt, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00945) (abstract)
Molecular dynamics study of sucrose aqueous solutions: From solution structure to transport coefficients, VI Deshchenya and ND Kondratyuk and AV Lankin and GE Norman, JOURNAL OF MOLECULAR LIQUIDS, 367, 120456 (2022). (DOI: 10.1016/j.molliq.2022.120456) (abstract)
Molecular dynamics simulations to understand the mechanical behavior of functional gradient nano-gyroid structures, R Dai and DW Li and WH Liao and HF Sun and YL Tang and Q Nian, JOURNAL OF APPLIED PHYSICS, 132, 135109 (2022). (DOI: 10.1063/5.0102297) (abstract)
Ni-Doped Ti3CNTx-Coated Nanoporous Covalent Organic Frameworks to Accelerate Hydrogen Diffusion for Enhanced Hydrogen Evolution, H Zong and SJ Gong and K Yu and ZQ Zhu, ACS APPLIED NANO MATERIALS, 5, 15042-15052 (2022). (DOI: 10.1021/acsanm.2c03218) (abstract)
Origin of the herringbone reconstruction of Au(111) surface at the atomic scale, P Li and F Ding, SCIENCE ADVANCES, 8, eabq2900 (2022). (DOI: 10.1126/sciadv.abq2900) (abstract)
Hybridization and deconfinement in colloidal quantum dot molecules, L Verbitsky and D Jasrasaria and U Banin and E Rabani, JOURNAL OF CHEMICAL PHYSICS, 157, 134502 (2022). (DOI: 10.1063/5.0112443) (abstract)
Tailoring small-scale plasticity of nanotwined-copper micropillars via microstructures, SH Yan and Z Zhong and QH Qin, JOURNAL OF APPLIED PHYSICS, 132, 135102 (2022). (DOI: 10.1063/5.0107552) (abstract)
Computing contact angles for oil-water-rock systems via thermodynamic integration, R Patel and RKR Addula and M Shaik and SN Punnathanam, JOURNAL OF CHEMICAL PHYSICS, 157, 134705 (2022). (DOI: 10.1063/5.0101013) (abstract)
Alternating one-phase and two-phase crystallization mechanisms in octahedral patchy colloids, A Garaizar and T Higginbotham and I Sanchez-Burgos and AR Tejedor and E Sanz and JR Espinosa, JOURNAL OF CHEMICAL PHYSICS, 157, 134501 (2022). (DOI: 10.1063/5.0101529) (abstract)
Non-Stoichiometric NiFeMo Solid Solutions; Tuning the Hydrogen Adsorption Energy via Molybdenum Incorporation, M Rafei and XY Wu and AP Garcia and VM la Hera and T Wagberg and E Gracia-Espino, ADVANCED MATERIALS INTERFACES, 9 (2022). (DOI: 10.1002/admi.202201214) (abstract)
Preparation of WS2 with Varying Thickness and Its Enhanced Anti-wear Property in Resin-Based Carbon Composites, GM Ren and CJ Tu and YL Liu and P Gong and HY Yang and YX Chen and YX Xu and JY Tian, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022). (DOI: 10.1007/s11665-022-07372-5) (abstract)
Molecular dynamics simulations of LiCl ion pairs in high temperature aqueous solutions by deep learning potential, W Zhang and L Zhou and B Yang and TG Yan, JOURNAL OF MOLECULAR LIQUIDS, 367, 120500 (2022). (DOI: 10.1016/j.molliq.2022.120500) (abstract)
Thermophysical property prediction of biodiesel mixtures at extreme conditions using molecular dynamics simulation, C Chen and D Mira and ZH Xing and X Jiang, JOURNAL OF MOLECULAR LIQUIDS, 367, 120423 (2022). (DOI: 10.1016/j.molliq.2022.120423) (abstract)
Microstructures of hydrophobic ionic liquids via tuning water networks: Theoretical and experimental investigations, Y Wu and XH Tao and Y Shi and FX He and X Liu and XX Ma, JOURNAL OF MOLECULAR LIQUIDS, 367, 120483 (2022). (DOI: 10.1016/j.molliq.2022.120483) (abstract)
Mechanism Analysis of Heavy Oil Viscosity Reduction by Ultrasound and Viscosity Reducers Based on Molecular Dynamics Simulation, SQ Zhang and Q Li and QT Xie and HW Zhu and WW Xu and ZZ Liu, ACS OMEGA, 7, 36137-36149 (2022). (DOI: 10.1021/acsomega.2c02198) (abstract)
Effects of interlayer bias voltage on the mechanical properties of tetrahedral amorphous carbon films, KL Wang and H Zhou and KF Zhang and BH Gui and XG Feng and SZ Cao and YS Zhang and BW Teng, VACUUM, 206, 111555 (2022). (DOI: 10.1016/j.vacuum.2022.111555) (abstract)
Phonon Transport in GaAs and InAs Twinning Superlattices, K Lopez- Guell and N Forrer and X Cartoixa and I Zardo and R Rurali, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 16851-16858 (2022). (DOI: 10.1021/acs.jpcc.2c0485916851) (abstract)
Freezing in two-length-scale systems: complexity, universality and prediction, RE Ryltsev and NM Chtchelkatchev, JOURNAL OF PHYSICS- CONDENSED MATTER, 34, 404002 (2022). (DOI: 10.1088/1361-648X/ac838c) (abstract)
Surrogate molecular dynamics simulation model for dielectric constants with ensemble neural networks, T Gao and CJ Shock and MJ Stevens and AL Frischknecht and I Nakamura, MRS COMMUNICATIONS, 12, 966-974 (2022). (DOI: 10.1557/s43579-022-00283-5) (abstract)
Molecular Dynamics Study on the Demulsification Mechanism of Water-In- Oil Emulsion with SDS Surfactant under a DC Electric Field, SY Li and SD Yuan and YW Zhang and HY Guo and S Liu and DS Wang and YD Wang, LANGMUIR, 38, 12717-12730 (2022). (DOI: 10.1021/acs.langmuir.2c02364) (abstract)
Revealing the thermal decomposition mechanism of RDX crystals by a neural network potential, QZ Chu and XY Chang and K Ma and XL Fu and DP Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25885-25894 (2022). (DOI: 10.1039/d2cp03511a) (abstract)
Thermal conductivity of Al2O3 irradiated with swift heavy ions, RA Rymzhanov and A Akzhunussov and AE Volkov and AD Ibrayeva and VA Skuratov, NUCLEAR MATERIALS AND ENERGY, 33, 101267 (2022). (DOI: 10.1016/j.nme.2022.101267) (abstract)
Defining the pressures of a fluid in a nanoporous, heterogeneous medium, O Galteland and MT Rauter and KK Varughese and D Bedeaux and S Kjelstrup, FRONTIERS IN PHYSICS, 10, 866577 (2022). (DOI: 10.3389/fphy.2022.866577) (abstract)
Molecular dynamics simulation on surface modification of quantum scaled CuO nano-clusters to support their experimental studies, A Loya and JL Stair and F Uddin and GG Ren, SCIENTIFIC REPORTS, 12, 16657 (2022). (DOI: 10.1038/s41598-022-16751-w) (abstract)
Phase diagram prediction and high pressure melting characteristics of GaN, ZS Lei and XW Sun and ZJ Liu and T Song and JH Tian, ACTA PHYSICA SINICA, 71, 198102 (2022). (DOI: 10.7498/aps.71.20220510) (abstract)
Mechanical performance analysis of nanocrystalline CoNiCrFeMn high entropy alloy: atomic simulation method, JJ Chen and XL Qiu and K Li and D Zhou and JJ Yuan, ACTA PHYSICA SINICA, 71, 199601 (2022). (DOI: 10.7498/aps.71.20220733) (abstract)
The interfacial thermal conductance spectrum in nonequilibrium molecular dynamics simulations considering anharmonicity, asymmetry and quantum effects, YX Xu and LN Yang and YG Zhou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 24503-24513 (2022). (DOI: 10.1039/d2cp03081k) (abstract)
Antibonding induced anharmonicity leading to ultralow lattice thermal conductivity and extraordinary thermoelectric performance in CsK2X (X = Sb, Bi), KP Yuan and XL Zhang and Z Chang and DW Tang and M Hu, JOURNAL OF MATERIALS CHEMISTRY C, 10, 15822-15832 (2022). (DOI: 10.1039/d2tc03356a) (abstract)
M-Chem: a modular software package for molecular simulation that spans scientific domains, J Witek and JP Heindel and XY Guan and I Leven and HX Hao and P Naullage and A LaCour and S Sami and MFSJ Menger and DV Cofer-Shabica and E Berquist and S Faraji and E Epifanovsky and T Head- Gordon, MOLECULAR PHYSICS (2022). (DOI: 10.1080/00268976.2022.2129500) (abstract)
Quantifying the dynamic spreading of a molten sand droplet using multiphase mesoscopic simulations, RB Koneru and A Flatau and Z Li and L Bravo and M Murugan and A Ghoshal and GE Karniadakis, PHYSICAL REVIEW FLUIDS, 7, 103602 (2022). (DOI: 10.1103/PhysRevFluids.7.103602) (abstract)
Mobility of Dissolved Gases in Smectites under Saturated Conditions: Effects of Pore Size, Gas Types, Temperature, and Surface Interaction, JP Owusu and K Karalis and NI Prasianakis and SV Churakov, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 17441-17455 (2022). (DOI: 10.1021/acs.jpcc.2c05678) (abstract)
Modeling the Solvation and Acidity of Carboxylic Acids Using an Ab Initio Neural Network Potential, A Selloni and AS Raman, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 7283-7290 (2022). (DOI: 10.1021/acs.jpca.2c06252) (abstract)
Tuning thermal and electrical properties of MXenes via dehydration, LT Yu and DZ Huang and XZ Wang and W Yu and YA Yue, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25969-25978 (2022). (DOI: 10.1039/d2cp03619c) (abstract)
Shock melting of lamellae-forming block copolymers, L Ortellado and DA Vega and LR Gomez, PHYSICAL REVIEW E, 106, 044502 (2022). (DOI: 10.1103/PhysRevE.106.044502) (abstract)
Number-resolved detection of dark ions in Coulomb crystals, F Schmid and J Weitenberg and J Moreno and TW Haensch and T Udem and A Ozawa, PHYSICAL REVIEW A, 106, L041101 (2022). (DOI: 10.1103/PhysRevA.106.L041101) (abstract)
Atomistic Simulations of the Elastic Compression of Platinum Nanoparticles, IMP Espinosa and TDB Jacobs and A Martini, NANOSCALE RESEARCH LETTERS, 17, 96 (2022). (DOI: 10.1186/s11671-022-03734-z) (abstract)
Experiments-Guided Modeling of MCM-41: Impact of Pore Symmetry on Gas Adsorption, P Carta and C Cara and C Cannas and MA Scorciapino, ADVANCED MATERIALS INTERFACES, 9 (2022). (DOI: 10.1002/admi.202201591) (abstract)
Magnesium Doping Enhances Thermal Conductivity of Polymerized Fullerene Crystals, CJ Dionne and A Giri, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 17406-17414 (2022). (DOI: 10.1021/acs.jpcc.2c05503) (abstract)
Modeling Oxygen Tricluster Formation in Calcium Aluminosilicate Supercooled Liquids and Glasses, SR Astle and RS Welch and CJ Wilkinson and ML Bodker and KA Kirchner and MM Smedskjaer and JC Mauro, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8039-8047 (2022). (DOI: 10.1021/acs.jpcb.2c03949) (abstract)
Limiting velocities and transonic dislocations in Mg, K Dang and DN Blaschke and S Fensin and DJ Luscher, COMPUTATIONAL MATERIALS SCIENCE, 215, 111786 (2022). (DOI: 10.1016/j.commatsci.2022.111786) (abstract)
Interlayer coupling-induced controllable negative differential thermal resistance in graphene/h-BN van der Waals heterostructure, XK Chen and JL Tan and M Pang and ZX Xie and WX Zhou and J Liu, APPLIED PHYSICS LETTERS, 121, 142203 (2022). (DOI: 10.1063/5.0103901) (abstract)
Corrugation-driven symmetry breaking in magic-angle twisted bilayer graphene, T Rakib and P Pochet and E Ertekin and HT Johnson, COMMUNICATIONS PHYSICS, 5, 242 (2022). (DOI: 10.1038/s42005-022-01013-y) (abstract)
Temperature and vibration-assisted effects in nanoimprint gold: An atomistic study, V Nguyen and TH Fang, MATERIALS CHEMISTRY AND PHYSICS, 292, 126832 (2022). (DOI: 10.1016/j.matchemphys.2022.126832) (abstract)
Revealing the synergistic effect of invisible helium clusters in helium irradiation hardening in tungsten, QY Ren and YH Li and N Gao and WZ Han and YZ Niu and HX Xie and Y Zhang and F Gao and GH Lu and HB Zhou, SCRIPTA MATERIALIA, 219, 114850 (2022). (DOI: 10.1016/j.scriptamat.2022.114850) (abstract)
Enhancing thermal transport in multilayer structures: A molecular dynamics study on Lennard-Jones solids, CQ Yu and YL Ouyang and J Chen, FRONTIERS OF PHYSICS, 17, 53507 (2022). (DOI: 10.1007/s11467-022-1170-5) (abstract)
Effect of sorption-induced deformation on methane flow in kerogen slit pores, J Wu and PY Huang and F Maggi and LM Shen, FUEL, 325, 124886 (2022). (DOI: 10.1016/j.fuel.2022.124886) (abstract)
Diffusion of fluids confined in carbonate minerals: A molecular dynamics simulation study for carbon dioxide and methane-ethane mixture within calcite, MBM Spera and FN Braga and RAC Bartolomeu and IG Economou and LFM Franco, FUEL, 325, 124800 (2022). (DOI: 10.1016/j.fuel.2022.124800) (abstract)
CellListMap.jl: Efficient and customizable cell list implementation for calculation of pairwise particle properties within a cutoff, L Martinez, COMPUTER PHYSICS COMMUNICATIONS, 279, 108452 (2022). (DOI: 10.1016/j.cpc.2022.108452) (abstract)
Effect of biofriendly amino acids on methane hydrate decomposition: Insights from molecular dynamics simulations, JW Zhu and X Li and ZL Liu and XL Sun and L Zhao and YY Shi and GG Zhou and ZH Rui and GW Lu, FUEL, 325, 124919 (2022). (DOI: 10.1016/j.fuel.2022.124919) (abstract)
Molecular dynamics modeling of hydraulic conductivity of soil considering variable viscosity and adsorbed water, SQ Zhang and HF Pei and M Plotze and HC Ying, APPLIED CLAY SCIENCE, 228, 106598 (2022). (DOI: 10.1016/j.clay.2022.106598) (abstract)
Effect of water content and structural anisotropy on tensile mechanical properties of montmorillonite using molecular dynamics, PC Wei and YY Zheng and Y Xiong and SB Zhou and K Al-Zaoari and A Zaoui, APPLIED CLAY SCIENCE, 228, 106622 (2022). (DOI: 10.1016/j.clay.2022.106622) (abstract)
Machine learning potentials of kaolinite based on the potential energy surfaces of GGA and meta-GGA density functional theory, K Kobayashi and A Yamaguchi and M Okumura, APPLIED CLAY SCIENCE, 228, 106596 (2022). (DOI: 10.1016/j.clay.2022.106596) (abstract)
Atomic level simulations of the phase stability and stacking fault energy of FeCoCrMnSi high entropy alloy, R Salloom and MI Baskes and SG Srinivasan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 075002 (2022). (DOI: 10.1088/1361-651X/ac860d) (abstract)
Electronic structure of lattice relaxed alternating twist tNG- multilayer graphene: from few layers to bulk AT-graphite, N Leconte and Y Park and J An and A Samudrala and J Jung, 2D MATERIALS, 9, 044002 (2022). (DOI: 10.1088/2053-1583/ac8a00) (abstract)
Molecular dynamics simulation and thermodynamics calculation on surface segregation in Ni-Cu nano-films under stress, SY Lian and JY Wang and HC Swart and JJ Terblans, PHYSICA SCRIPTA, 97, 105702 (2022). (DOI: 10.1088/1402-4896/ac8b43) (abstract)
Correlation between cyclic topology and shape memory properties of an amine-based thermoset shape memory polymer: a coarse-grained molecular dynamics study, P Nourian and CD Wick and GQ Li and AJ Peters, SMART MATERIALS AND STRUCTURES, 31, 105014 (2022). (DOI: 10.1088/1361-665X/ac8bb5) (abstract)
Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study, M Sharifi and E Heidaryan, JOURNAL OF MOLECULAR MODELING, 28, 298 (2022). (DOI: 10.1007/s00894-022-05306-5) (abstract)
Drilling accurate nanopores for biosensors by energetic multi-wall carbon nanotubes: a molecular dynamics investigation, CS Li and ZL Wang and L Ma, JOURNAL OF MOLECULAR MODELING, 28, 304 (2022). (DOI: 10.1007/s00894-022-05276-8) (abstract)
Evaluation of the mechanical properties and interfacial thermal resistance of hybrid BC6N-BC2N, AE Senturk, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 867 (2022). (DOI: 10.1007/s00339-022-06014-w) (abstract)
Nanoindentation characteristics of nanocrystalline B2 CuZr shape memory alloy via large-scale atomistic simulation, YH Zhang and JF Xu and YQ Hu and JJ Li and SH Ding and R Xia, JOURNAL OF MOLECULAR MODELING, 28, 317 (2022). (DOI: 10.1007/s00894-022-05320-7) (abstract)
Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium-nickel alloys using molecular dynamics, TX Bui and TH Fang and CI Lee, JOURNAL OF MOLECULAR MODELING, 28, 328 (2022). (DOI: 10.1007/s00894-022-05321-6) (abstract)
Role of planar faults in martensite formation in nano-polycrystalline iron by molecular dynamics simulation, S Karewar and J Hidalgo and J Sietsma and MJ Santofimia, JOURNAL OF MATERIALS SCIENCE, 57, 17678-17699 (2022). (DOI: 10.1007/s10853-022-07668-w) (abstract)
Liquid viscosity oriented parameterization of the Mie potential for reliable predictions of normal alkanes and alkylbenzenes, DJ Carlson and NF Giles and WV Wilding and TA IV Knotts, FLUID PHASE EQUILIBRIA, 561, 113522 (2022). (DOI: 10.1016/j.fluid.2022.113522) (abstract)
Modeling Solution Drying by Moving a Liquid-Vapor Interface: Method and Applications, YF Tang and JE McLaughlan and GS Grest and SF Cheng, POLYMERS, 14, 3996 (2022). (DOI: 10.3390/polym14193996) (abstract)
Atomic simulations of nanoscale friction behavior in polycrystalline alloy 690, AL Zhou and ZW Bai and HY Hou and YL Han and JN Mei, MATERIALS RESEARCH EXPRESS, 9, 106512 (2022). (DOI: 10.1088/2053-1591/ac95fb) (abstract)
Structural and Electronic Effects at the Interface between Transition Metal Dichalcogenide Monolayers (MoS2, WSe2, and Their Lateral Heterojunctions) and Liquid Water, Z Cao and M Harb and SM Kozlov and L Cavallo, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 11926 (2022). (DOI: 10.3390/ijms231911926) (abstract)
Effects of Atomic Ratio on the Mechanical Properties of Amorphous Silicon Carbon Nitride, CY Ji and XT Cai and Z Zhou and B Gao and S Liu, MATERIALS, 15, 6865 (2022). (DOI: 10.3390/ma15196865) (abstract)
Influence of Associated Cations on the Transport and Adsorption of Chloride Ions in the Nano-channel of Calcium Aluminosilicate Hydrate Gel: A Molecular Dynamics Study, J Yang and GZ Zhang and QJ Ding and AG Wang and DS Hou, JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, 37, 963-976 (2022). (DOI: 10.1007/s11595-022-2619-7) (abstract)
Molecular dynamics simulations of TC4 titanium alloy with mechanical property calculations after various heat treatments, K Ma and SZ Ren and HY Sun and X Ma, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25367-25372 (2022). (DOI: 10.1039/d2cp03739d) (abstract)
Tensile and Viscoelastic Behavior in Nacre-Inspired Nanocomposites: A Coarse-Grained Molecular Dynamics Study, PP Singh and R Ranganathan, NANOMATERIALS, 12, 3333 (2022). (DOI: 10.3390/nano12193333) (abstract)
Collective diffusion in a two-dimensional liquid composed of Janus particles, T Huang and CH Zeng and Y Chen, COMMUNICATIONS IN THEORETICAL PHYSICS, 74, 105602 (2022). (DOI: 10.1088/1572-9494/ac8f3f) (abstract)
Structure and Surface Relaxation of CeO2 Nanoparticles Unveiled by Combining Real and Reciprocal Space Total Scattering Analysis, M Scavini and F Bertolotti and J Mlloja and F Umbri and A Bosc and S Cappelli and S Checchia and C Oliva and P Fumagalli and D Ceresoli and M Longhi and A Guagliardi and M Coduri, NANOMATERIALS, 12, 3385 (2022). (DOI: 10.3390/nano12193385) (abstract)
Electrolyte adsorption in graphene and hexagonal boron nitride nanochannels, N Anousheh and A Shamloo and S Jalili and JA Tuszynski, JOURNAL OF MOLECULAR LIQUIDS, 367, 120474 (2022). (DOI: 10.1016/j.molliq.2022.120474) (abstract)
Investigating the strength of Ti/TiB interfaces at multiple scales using density functional theory, molecular dynamics, and cohesive zone modeling, S Attarian and SP Xiao, CERAMICS INTERNATIONAL, 48, 33185-33199 (2022). (DOI: 10.1016/j.ceramint.2022.07.259) (abstract)
Stability and formation process of hydrogen-bonded organic porous thin films: A molecular dynamics study, K Matsui and H Watanabe and TK Shimizu, AIP ADVANCES, 12, 105109 (2022). (DOI: 10.1063/5.0106036) (abstract)
The role of mechanical loading in bcc-hcp phase transition: tension- compression asymmetry and twin formation, AH Zahiri and E Vitral and J Ombogo and M Lotfpour and L Cao, ACTA MATERIALIA, 241, 118377 (2022). (DOI: 10.1016/j.actamat.2022.118377) (abstract)
Mechanical properties of phenine nanotubes, B Faria and N Silvestre, EXTREME MECHANICS LETTERS, 56, 101893 (2022). (DOI: 10.1016/j.eml.2022.101893) (abstract)
Equation of state of tungsten-doped carbon based on QEOS model for laser fusion, P Wang and Q Ye and XX Duan and WM Yang and C Zhang and H Zhang and L Sun and H Liu and F Wang and ZB Wang, AIP ADVANCES, 12, 105204 (2022). (DOI: 10.1063/5.0113464) (abstract)
Effect of surface modifier and solvent on the affinity between the surface-modified solid and organic solvent: A molecular dynamics study, T Saito and R Takebayashi and M Kubo and T Tsukada and E Shoji and G Kikugawa and D Surblys, AIP ADVANCES, 12, 105206 (2022). (DOI: 10.1063/5.0119681) (abstract)
Composition Engineering on the Local Structure and Viscosity of the CaO-SiO2-Al2O3-P2O5-FeO Slag by Machine Learning Methods, ZY Lyu and C Gu and ZY Lyu and YP Bao, CRYSTALS, 12, 1338 (2022). (DOI: 10.3390/cryst12101338) (abstract)
Electronic, Optical, Mechanical and Li-Ion Storage Properties of Novel Benzotrithiophene-Based Graphdiyne Monolayers Explored by First Principles and Machine Learning, B Mortazavi and F Shojaei and M Shahrokhi and T Rabczuk and AV Shapeev and XY Zhuang, BATTERIES-BASEL, 8, 194 (2022). (DOI: 10.3390/batteries8100194) (abstract)
Supersonic Motion of Atoms in an Octahedral Channel of fcc Copper, AM Bayazitov and DV Bachurin and YV Bebikhov and EA Korznikova and SV Dmitriev, MATERIALS, 15, 7260 (2022). (DOI: 10.3390/ma15207260) (abstract)
Temperature Rise Inside Shear Bands in a Simple Model Glass, AE Lagogianni and F Varnik, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 12159 (2022). (DOI: 10.3390/ijms232012159) (abstract)
Gas-liquid interface of a Lennard-Jones binary mixture controlled by differential activity: phase transition and interfacial stability, M Elismaili and D Gonzalez-Rodriguez and H Xu, EUROPEAN PHYSICAL JOURNAL E, 45, 86 (2022). (DOI: 10.1140/epje/s10189-022-00241-y) (abstract)
On the Evolution of Nano-Structures at the Al-Cu Interface and the Influence of Annealing Temperature on the Interfacial Strength, XL Wang and G Cheng and Y Zhang and YX Wang and WJ Liao and TA Venkatesh, NANOMATERIALS, 12, 3658 (2022). (DOI: 10.3390/nano12203658) (abstract)
Dynamic Response of Nanoscale He Bubbles in Single Crystal Al during Release from a High-Pressure State, WD Wu and JL Shao, METALS, 12, 1665 (2022). (DOI: 10.3390/met12101665) (abstract)
Prenucleation at the Liquid/Substrate Interface: An Overview, H Men and CM Fang and ZY Fan, METALS, 12, 1704 (2022). (DOI: 10.3390/met12101704) (abstract)
Effect of Layer Orientation and Pore Morphology on Water Transport in Multilayered Porous Graphene, C Park and F Robinson and D Kim, MICROMACHINES, 13, 1786 (2022). (DOI: 10.3390/mi13101786) (abstract)
Heterogeneous Nucleation Mechanisms in Systems with Large Lattice Misfit Demonstrated by the Pb(l)/Cu(s) System, H Men and ZY Fan, METALS, 12, 1583 (2022). (DOI: 10.3390/met12101583) (abstract)
Effect of Grain Boundary Misorientation on Spall Strength in Ta via Shock-Free Simulations with Relatively Few Atoms, J Caulkins and C Fauver and S Adibi and J Wilkerson, METALS, 12, 1586 (2022). (DOI: 10.3390/met12101586) (abstract)
Lattice Thermal Conductivity of MgSiO3 Perovskite and Post-Perovskite under Lower Mantle Conditions Calculated by Deep Potential Molecular Dynamics, FH Yang and QY Zeng and B Chen and DD Kang and S Zhang and JH Wu and XX Yu and JY Dai, CHINESE PHYSICS LETTERS, 39, 116301 (2022). (DOI: 10.1088/0256-307X/39/11/116301) (abstract)
Thermal conductivity of the popgraphene monolayer tailored by strain and defect: A molecular dynamics study, TY Jiang and RY Xiong and TL Huang and MY Li and Y Zhang and HM Zhou, DIAMOND AND RELATED MATERIALS, 130, 109409 (2022). (DOI: 10.1016/j.diamond.2022.109409) (abstract)
Molecular dynamics study on the thermal conductivity of a single polyethylene chain: Strain dependence and potential models' effect, T Ito and H Matsubara and D Surblys and T Ohara, AIP ADVANCES, 12, 105223 (2022). (DOI: 10.1063/5.0095975) (abstract)
Formation of I 1 stacking fault by deformation defect evolution from grain boundaries in Mg, YJ Hu and V Menon and L Qi, JOURNAL OF MAGNESIUM AND ALLOYS, 10, 2717-2729 (2022). (DOI: 10.1016/j.jma.2022.07.0102213-9567) (abstract)
Molecular dynamics modeling of cracks in dry clay sheets at the nanoscale, Z Zhang and XY Song, COMPUTERS AND GEOTECHNICS, 152, 105037 (2022). (DOI: 10.1016/j.compgeo.2022.105037) (abstract)
MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials science simulations, Y Motoyama and K Yoshimi and T Kato and S Todo, SOFTWAREX, 20, 101210 (2022). (DOI: 10.1016/j.softx.2022.101210) (abstract)
Molecular dynamics study on melting point of tungsten nanostructures, JL Wang and J Chai and WQ Dang and XD Pan and XC Li and GN Luo, NUCLEAR MATERIALS AND ENERGY, 33, 101260 (2022). (DOI: 10.1016/j.nme.2022.101260) (abstract)
Fabrication of polydimethylsiloxane-attached solid slippery surface with high underwater transparency towards the antifouling of optical window for marine instruments, WH Wang and JW Li and P Wang and JF Ou and D Zhang, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 623, 832-844 (2022). (DOI: 10.1016/j.jcis.2022.05.122) (abstract)
Efficient water desalination using Bernoulli effect, TZ Wang and L Huang and JX Pei and XJ Hu and HF Jiang, DESALINATION AND WATER TREATMENT, 272, 37-49 (2022). (DOI: 10.5004/dwt.2022.28852) (abstract)
Element Specific Atom Counting at the Atomic Scale by Combining High Angle Annular Dark Field Scanning Transmission Electron Microscopy and Energy Dispersive X-ray Spectroscopy, A De Backer and ZZ Zhang and KHW van den Bos and E Bladt and A Sanchez-Iglesias and LM Liz-Marzan and PD Nellist and S Bals and S Van Aert, SMALL METHODS, 6 (2022). (DOI: 10.1002/smtd.202200875) (abstract)
Vibrational Characteristics of Au-Doped Si Nanowires: A Molecular Dynamics Study with a Modified Embedded Atom Method Potential Developed for Si-H-Au Systems, B Liu and YA Zhang and XF Wang and YJ Li and YJ Yue, JOURNAL OF NANOMATERIALS, 2022, 5790074 (2022). (DOI: 10.1155/2022/5790074) (abstract)
Atomistic Mismatch Defines Energy-Structure Relationships during Oriented Attachment of Nanoparticles, TA Ho and KM Rosso and LJ Criscenti, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 9339-9347 (2022). (DOI: 10.1021/acs.jpclett.2c02511) (abstract)
Bulk and Interfacial Properties of the Alkane plus Nitrogen System, MLR Hincapie and AKN Nair and MFAC Ruslan and YF Yang and SY Sun, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 67, 3138-3145 (2022). (DOI: 10.1021/acs.jced.2c00533) (abstract)
Combustion mechanisms of core-shell structured aluminized explosives under oxygen atmosphere: Reactive molecular dynamics simulations, JC Ji and WH Zhu, COMPUTATIONAL MATERIALS SCIENCE, 215, 111822 (2022). (DOI: 10.1016/j.commatsci.2022.111822) (abstract)
Intrinsic thermal conductivities of BC3-C3N superlattice nanoribbons: A molecular dynamics study, AH Mashhadzadeh and O Farzadian and MZ Dehaghani and F Molaei and C Spitas and S Nouranian, MATERIALS TODAY COMMUNICATIONS, 33, 104526 (2022). (DOI: 10.1016/j.mtcomm.2022.104526) (abstract)
Many-Body Correlations are Non-negligible in Both Fragile and Strong Glassformers, CJ Luo and JF Robinson and I Pihlajamaa and VE Debets and CP Royall and LMC Janssen, PHYSICAL REVIEW LETTERS, 129, 145501 (2022). (DOI: 10.1103/PhysRevLett.129.145501) (abstract)
Topologically close-packed structure characteristics of the plastic deformation regions of amorphous Cu64.5Zr35.5, LL Zhou and CJ Wang and L Han and YZ Li and YC Liang and ZA Tian and YF Mo and XL Xie, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 21, 749-760 (2022). (DOI: 10.1016/j.jmrt.2022.09.064) (abstract)
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Nanoconfined Crystal Growth of Copper-Intercalated Graphene Oxide Interlayers, SH Dong and HQ Wang and HR Wu and J Liu and JH Zhao, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 17344-17352 (2022). (DOI: 10.1021/acs.jpcc.2c04961) (abstract)
Water Adsorption on Mica Surfaces with Hydrophilicity Tuned by Counterion Types (Na, K, and Cs) and Structural Fluorination, A Koishi and SS Lee and P Fenter and A Fernandez-Martinez and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 16447-16460 (2022). (DOI: 10.1021/acs.jacc.2c04751) (abstract)
Effects of alkali ion dopants on the transport mechanisms and the thermal stabilities of imidazolium-based organic ionic plastic crystals, CB Park and BJ Sung, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25171-25181 (2022). (DOI: 10.1039/d2cp02689a) (abstract)
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Coalescence-Induced Jumping for Removing the Deposited Heterogeneous Droplets: A Molecular Dynamics Simulation Study, T Li, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8030-8038 (2022). (DOI: 10.1021/acs.jpcb.2c05570) (abstract)
Molecular Dynamics Simulation on In-Plane Thermal Conductivity of Graphene/Hexagonal Boron Nitride van der Waals Heterostructures, YZ Yang and J Ma and J Yang and YY Zhang, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c14871) (abstract)
Repression and 3D-restructuring resolves regulatory conflicts in evolutionarily rearranged genomes, AR Ringel and Q Szabo and AM Chiariello and K Chudzik and R Schopflin and P Rothe and AL Mattei and T Zehnder and D Harnett and V Laupert and S Bianco and S Hetzel and J Glaser and MHQ Phan and M Schindler and DM Ibrahim and C Paliou and A Esposito and CA Prada-Medina and SA Haas and P Giere and M Vingron and L Wittler and A Meissner and M Nicodemi and G Cavalli and F Bantignies and S Mundlos and MI Robson, CELL, 185, 3689-+ (2022). (DOI: 10.1016/j.cell.2022.09.006) (abstract)
CHARMM-GUI Implicit Solvent Modeler for Various Generalized Born Models in Different Simulation Programs, KW Wang and JM Lee and H Zhang and D Suh and W Im, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 7354-7364 (2022). (DOI: 10.1021/acs.jpcb.2c05294) (abstract)
Molecular Dynamics Simulation of Solar Wind Implantation in the Permanently Shadowed Regions on the Lunar surface, ZY Huang and K Nomura and LS Morrissey and J Wang, GEOPHYSICAL RESEARCH LETTERS, 49, e2022GL099333 (2022). (DOI: 10.1029/2022GL099333) (abstract)
Dispersion and Diffusion Mechanism of Nanofillers with Different Geometries in Bottlebrush Polymers: Insights from Molecular Dynamics Simulation, JJ Qu and QH Chen and WH Huang and LQ Zhang and J Liu, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 7761-7770 (2022). (DOI: 10.1021/acs.jpcb.2c04389) (abstract)
Nonclassical Nucleation of Zinc Oxide from a Physically Motivated Machine-Learning Approach, J Goniakowski and S Menon and J Lam and G Laurens, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 17456-17469 (2022). (DOI: 10.1021/acs.jpcc.2c06341) (abstract)
Deep learning potential of mean force between polymer grafted nanoparticles, SMB Gautham and TK Patra, SOFT MATTER, 18, 7909-7916 (2022). (DOI: 10.1039/d2sm00945e) (abstract)
The thermodynamics of pressurized methanol: A simple hydrogen-bonded liquid as a touchstone for experiment and computer simulations, YD Fomin and LN Dzhavadov and EN Tsiok and VN Ryzhov and VV Brazhkin, JOURNAL OF CHEMICAL PHYSICS, 157 (2022). (DOI: 10.1063/5.0116083) (abstract)
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Structural, vibrational and transport properties of liquid and amorphous alumina: A molecular dynamics simulation study, XL Zhou and YF Zhou and Y Deng and YM Zhang, FRONTIERS IN MATERIALS, 9, 1005747 (2022). (DOI: 10.3389/fmats.2022.1005747) (abstract)
Effect of atomic types and concentration on the mechanical properties of CoNi-based concentrated solid-solution alloys, C Zhang and XX Wang and S Chen and YW Zhang, JOURNAL OF APPLIED PHYSICS, 132, 125101 (2022). (DOI: 10.1063/5.0102785) (abstract)
Pore formation in MoS2 monolayer under irradiation by swift heavy ions: A molecular dynamics study, A Kolesnikova and V Osipov, JOURNAL OF APPLIED PHYSICS, 132, 124301 (2022). (DOI: 10.1063/5.0108339) (abstract)
Effects of self-irradiation on deuterium retention and reflectivity of molybdenum, fusion plasma-facing material: Combined experimental and modeling study, MY Lavrentiev and A Hollingsworth and J Hess and S Davies and A Wohlers and B Thomas and H Salter and A Baron-Wiechec and I Jepu and Y Zayachuk and N Peng, JOURNAL OF APPLIED PHYSICS, 132, 125902 (2022). (DOI: 10.1063/5.0099051) (abstract)
Atomistic reaction mechanism of CVD grown MoS2 through MoO3 and H2S precursors, A Arafat and MS Islam and N Ferdous and ASMJ Islam and MMH Sarkar and C Stampfl and J Park, SCIENTIFIC REPORTS, 12, 16085 (2022). (DOI: 10.1038/s41598-022-20531-x) (abstract)
Decoupling the Impact of Entanglements and Mobility on the Failure Properties of Ultrathin Polymer Films, RK Bay and TR Zhang and S Shimomura and M Ilton and K Tanaka and RA Riggleman and AJ Crosby, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.2c01435) (abstract)
Linker-Templated Structure Tuning of Optical Response in Plasmonic Nanoparticle Gels, M Singh and ZM Sherman and DJ Milliron and TM Truskett, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c05353) (abstract)
Predicting hot-electron free energies from ground-state data, C Ben Mahmoud and F Grasselli and M Ceriotti, PHYSICAL REVIEW B, 106, L121116 (2022). (DOI: 10.1103/PhysRevB.106.L121116) (abstract)
Microscopic deformation and failure modes of high-functionality epoxy resins from bond breaking molecular dynamics simulations and experimental investigation, CW Jang and JW Mullinax and JH Kang and FL Palmieri and TB Hudson and JW Lawson, POLYMER ENGINEERING AND SCIENCE, 62, 3952-3963 (2022). (DOI: 10.1002/pen.26157) (abstract)
Fracture strength of Graphene at high temperatures: data driven investigations supported by MD and analytical approaches, SDVSSV Siruvuri and H Verma and B Javvaji and PR Budarapu, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 18, 743-767 (2022). (DOI: 10.1007/s10999-022-09612-x) (abstract)
Influence of Defect Thermodynamics on Self-Diffusion in Complex Concentrated Alloys with Chemical Ordering, A Manzoor and YF Zhang, JOM, 74, 4107-4120 (2022). (DOI: 10.1007/s11837-022-05477-9) (abstract)
Role of Short Chain Branching in Crystalline Model Polyethylenes, WS Fall and J Baschnagel and O Lhost and H Meyer, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.2c00938) (abstract)
Crystal Prediction via Genetic Algorithms in a Model Chiral System, ND Petsev and A Nikoubashman and F Latinwo and FH Stillinger and PG Debenedetti, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 7771-7780 (2022). (DOI: 10.1021/acs.jpcb.2c04501) (abstract)
A meso-scale model of clay matrix: the role of hydration transitions in geomechanical behavior, F Asadi and HX Zhu and M Vandamme and JN Roux and L Brochard, SOFT MATTER, 18, 7931-7948 (2022). (DOI: 10.1039/d2sm00773h) (abstract)
First-principle study of neutron irradiation induced performance degradation of amorphous porous silica, QY Feng and HX Deng and BY Wang and B Li and X Xiang and L Li and XD Yuan and WG Zheng and HD Yang and S Li and XT Zu, OPTICS EXPRESS, 30, 35807-35816 (2022). (DOI: 10.1364/OE.462862) (abstract)
Accurate predictions of thermoset resin glass transition temperatures from all-atom molecular dynamics simulation, GM Odegard and SU Patil and PS Gaikwad and P Deshpande and AS Krieg and SP Shah and A Reyes and T Dickens and JA King and M Maiaru, SOFT MATTER, 18, 7550-7558 (2022). (DOI: 10.1039/d2sm00851c) (abstract)
Molecular insight into CO2/N-2 separation using a 2D-COF supported ionic liquid membrane, KY Zhang and LX Zhou and ZC Wang and HY Li and YG Yan and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 23690-23698 (2022). (DOI: 10.1039/d2cp03044f) (abstract)
A nanodispersion-in-nanograins strategy for ultra-strong, ductile and stable metal nanocomposites, Z Li and Y Zhang and ZB Zhang and YT Cui and Q Guo and P Liu and SB Jin and G Sha and KQ Ding and ZQ Li and TX Fan and HM Urbassek and Q Yu and T Zhu and D Zhang and YM Wang, NATURE COMMUNICATIONS, 13, 5581 (2022). (DOI: 10.1038/s41467-022-33261-5) (abstract)
Mechanical response of polymer/BN composites investigated by molecular dynamics method, G Sachdeva and SU Patil and SS Bamane and PP Deshpande and WA Pisani and GM Odegard and R Pandey, JOURNAL OF MATERIALS RESEARCH, 37, 4533-4543 (2022). (DOI: 10.1557/s43578-022-00725-9) (abstract)
Thermodynamics and Kinetics of the Cathode-Electrolyte Interface in All-Solid-State Li-S Batteries, MLH Chandrappa and J Qi and C Chen and S Banerjee and SP Ong, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022). (DOI: 10.1021/jacs.2c07482) (abstract)
Passivation of Mid-Gap Electronic States at Calcium Aluminosilicate Glass Surfaces upon Water Exposure: An Ab Initio Study, AC Antony and S Goyal and H Park and J Banerjee and NJ Smith and G Agnello and RG Manley, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 7709-7719 (2022). (DOI: 10.1021/acs.jpcb.2c02550) (abstract)
Polymer-mediated self-assembly, dispersion, and phase separation of Janus nanorods, U Dhumal and U Erigi and M Tripathy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 23634-23650 (2022). (DOI: 10.1039/d2cp01743a) (abstract)
Atomically engineered interfaces yield extraordinary electrostriction, HW Zhang and N Pryds and DS Park and N Gauquelin and S Santucci and DV Christensen and D Jannis and D Chezganov and DA Rata and AR Insinga and IE Castelli and J Verbeeck and I Lubomirsky and P Muralt and D Damjanovic and V Esposito, NATURE, 609, 695-+ (2022). (DOI: 10.1038/s41586-022-05073-6) (abstract)
Sidong Tu, MX Zhang and T Larison and SD Tu and O Kuksenok and M Stefik, ACS APPLIED POLYMER MATERIALS, 4, 7042-7053 (2022). (DOI: 10.1021/acsapm.2c00968) (abstract)
Surface-Grafted Cellulose in Water: Interfacial Retention and Dynamical Ingress of Moisture, YX Wang and A Kiziltas and P Blanchard and TR Walsh, ACS APPLIED POLYMER MATERIALS, 4, 6985-6993 (2022). (DOI: 10.1021/acsapm.2c00901) (abstract)
Graphene nanopattern as a universal epitaxy platform for single-crystal membrane production and defect reduction, H Kim and S Lee and J Shin and ML Zhu and M Akl and K Lu and NM Han and Y Baek and CS Chang and JM Suh and KS Kim and BI Park and YM Zhang and C Choi and H Shin and H Yu and Y Meng and SI Kim and S Seo and K Lee and HS Kum and JH Lee and JH Ahn and SH Bae and J Hwang and YF Shi and J Kim, NATURE NANOTECHNOLOGY, 17, 1054-+ (2022). (DOI: 10.1038/s41565-022-01200-6) (abstract)
Investigation of formation and breakage mechanism of microweld of typical wire-bonding materials via molecular dynamics simulation, BK Gu and W Wang and SN Shen and ZW Chen and HT Ma, MRS COMMUNICATIONS, 12, 864-872 (2022). (DOI: 10.1557/s43579-022-00259-5) (abstract)
Comparison of water desalination performance of porous graphene and MoS2 nanosheets, ZL Song and YL Niu and J Yang and L Chen and JL Chen, RSC ADVANCES, 12, 27641-27647 (2022). (DOI: 10.1039/d2ra04544c) (abstract)
Understanding the Chemical Shifts of Aqueous Electrolyte Species Adsorbed in Carbon Nanopores, A Sasikumar and JM Griffin and C Merlet, JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022). (DOI: 10.1021/acs.jpclett.2c02260) (abstract)
Ionic Dynamics of the Charge Carrier in Layered Solid Materials for Mg Rechargeable Batteries, CH Wang and T Mueller and RS Assary, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c01954) (abstract)
Atomistic simulations of mechanical response of a heterogeneous fcc/bcc nanolayered composite, KZ Xu and H Zhai and LH He and Y Ni and P Lu and GF Wang and XP Liu, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 385703 (2022). (DOI: 10.1088/1361-648X/ac8194) (abstract)
Direct transformation of equilateral hexagonal Frank vacancy loops to stacking fault tetrahedra under thermal fluctuation, DH Xu and ZM Wang and TY Chang and JS Saini and WY Chen and MM Li and YY Zhu, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 385702 (2022). (DOI: 10.1088/1361-648X/ac7fd5) (abstract)
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Simultaneous Prediction of Equilibrium, Interfacial, and Transport Properties of CO2-Brine Systems Using Molecular Dynamics Simulation: Applications to CO2 Storage, YH Dehaghani and M Assareh and F Feyzi, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 15390-15406 (2022). (DOI: 10.1021/acs.iecr.2c02249) (abstract)
Derivable genetic programming for two-dimensional colloidal materials, NA Mahynski and B Han and D Markiewitz and VK Shen, JOURNAL OF CHEMICAL PHYSICS, 157, 114112 (2022). (DOI: 10.1063/5.0106131) (abstract)
The dynamics of metal nanoparticles on a supporting interacting substrate, G Mahmud and H Zhang and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 157, 114505 (2022). (DOI: 10.1063/5.0105208) (abstract)
Deriving force fields with a multiscale approach: From ab initio calculations to molecular-based equations of state, EP Lyra and LFM Franco, JOURNAL OF CHEMICAL PHYSICS, 157, 114107 (2022). (DOI: 10.1063/5.0109350) (abstract)
Correlation between ordering and shear thinning in confined OMCTS liquids, Y Kobayashi and N Arai and K Yasuoka, JOURNAL OF CHEMICAL PHYSICS, 157, 114506 (2022). (DOI: 10.1063/5.0099473) (abstract)
Influence of water contamination on the sputtering of silicon with low- energy argon ions investigated by molecular dynamics simulations, GRN Defoort-Levkov and A Bahm and P Philipp, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 13, 986-1003 (2022). (DOI: 10.3762/bjnano.13.86) (abstract)
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Systematic research on gallium atom-doped neutral small- and medium- sized gas-phase magnesium clusters: A DFT study of GaMgn (n=2-12) clusters, BC Zhu and L Bao and PJ Deng and L Zeng and WB Kang and J Guo, JOURNAL OF CHEMICAL PHYSICS, 157, 114303 (2022). (DOI: 10.1063/5.0093048) (abstract)
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GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations, ZY Fan and YZ Wang and PH Ying and KK Song and JJ Wang and Y Wang and ZZ Zeng and X Ke and E Lindgren and JM Rahm and AJ Gabourie and JH Liu and HK Dong and JY Wu and C Yue and Z Zheng and S Jian and P Erhart and YJ Su and T Ala- Nissila, JOURNAL OF CHEMICAL PHYSICS, 157, 114801 (2022). (DOI: 10.1063/5.0106617) (abstract)
Computation-informed optimization of Ni(PyC)(2) functionalization for noble gas separations, N Gantzler and MB Kim and A Robinson and MW Terban and S Ghose and RE Dinnebier and AH York and D Tiana and CM Simon and PK Thallapally, CELL REPORTS PHYSICAL SCIENCE, 3, 101025 (2022). (DOI: 10.1016/j.xcrp.2022.101025) (abstract)
Photoprotection in metal halide perovskites by ionic defect formation, N Phung and A Mattoni and JA Smith and D Skroblin and H Kobler and L Choubrac and J Breternitz and JZ Li and T Unold and S Schorr and C Gollwitzer and IG Scheblykin and EL Unger and M Saliba and S Meloni and A Abate and A Merdasa, JOULE, 6, 2152-2174 (2022). (DOI: 10.1016/j.joule.2022.06.029) (abstract)
Direct and stable alpha-phase formation via ionic liquid solvation for formamidinium-based perovskite solar cells, LF Chao and YD Xia and XZ Duan and Y Wang and CX Ran and TT Niu and L Gu and DL Li and JF Hu and XY Gao and J Zhang and YH Chen, JOULE, 6, 2203-2217 (2022). (DOI: 10.1016/j.joule.2022.07.008) (abstract)
Impacts of various interfacial nanostructures on spectral phonon thermal boundary conductance, R Xie and J Tiwari and TL Feng, JOURNAL OF APPLIED PHYSICS, 132, 115108 (2022). (DOI: 10.1063/5.0106685) (abstract)
Phonon Transport in GaAs and InAs Twinning Superlattices, K Lopez- Guell and N Forrer and X Cartoixa and I Zardo and R Rurali, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04859) (abstract)
Asphaltene aggregation and deposition in pipeline: Insight from multiscale simulation, J Zhang and Q Wei and BJ Zhu and WD Wang and L Li and YL Su and P Wang and YG Yan and JW Li and Z Li, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 649, 129394 (2022). (DOI: 10.1016/j.colsurfa.2022.129394) (abstract)
Chain Redistribution Stabilizes Coexistence Phases in Block Copolymer Blends, S Bae and KG Yager, ACS NANO (2022). (DOI: 10.1021/acsnano.2c07448) (abstract)
Thermodynamic-Dynamic Interrelations in Glass-Forming Polymer Fluids, XL Xu and JF Douglas and WS Xu, MACROMOLECULES, 55, 8699-8722 (2022). (DOI: 10.1021/acs.macromol.2c01511) (abstract)
Insight into the Structure and Dynamics of Ethanol-Water Binary Mixture Confined in Nanochannel by Mica and Graphene, AK Metya, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04998) (abstract)
Resonant phonon modes induced by molecular rotations in alpha- pentaerythritol crystals, SM Wang and HZ Fan and Z Zhang and L Sun and JL Chen and N Yang and YG Zhou and B Li and L Dai, JOURNAL OF MATERIALS CHEMISTRY C, 10, 14431-14438 (2022). (DOI: 10.1039/d2tc02878f) (abstract)
Studying the Synergistic Roles of Nanostructures on the Rapid Boiling Process Using Molecular Dynamics Simulation, S Ahmad and CK Cheng and KT Lau and SA Khan and XY Huang and JY Zhao, HEAT TRANSFER ENGINEERING (2022). (DOI: 10.1080/01457632.2022.2127043) (abstract)
Dynamic bonding influenced by the proximity of adatoms to one atom high step edges, W Dednam and S Tewari and EB Lombardi and JJ Palacios and JMV Ruitenbeek and C Sabater, PHYSICAL REVIEW B, 106, 125418 (2022). (DOI: 10.1103/PhysRevB.106.125418) (abstract)
Water Adsorption on Mica Surfaces with Hydrophilicity Tuned by Counterion and and Structural Fluorination, A Koishi and SS Lee and P Fenter and A Fernandez-Martinez and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04751) (abstract)
Lattice relaxation and substrate effects of graphene moire superlattice, Z Zhen and YL Zhang and SJ Yuan, ACTA PHYSICA SINICA, 71, 187302 (2022). (DOI: 10.7498/aps.71.20220872) (abstract)
CO2/CH4 Separation via Carbon-Based Membrane: The Dynamic Role of Gas- Membrane Interface, SS Wang and ZR Cao and LC Li and NH Wu and LL Huang and SL Zuo and XH Lu, LANGMUIR, 38, 11274-11283 (2022). (DOI: 10.1021/acs.langmuir.2c01333) (abstract)
Study on Chip Formation Mechanism of Single Crystal Copper Using Molecular Dynamics Simulations, P Zhang and XJ Li and JS Zhang and Y Zhang and XG Huang and GG Ye, NANOSCALE RESEARCH LETTERS, 17, 91 (2022). (DOI: 10.1186/s11671-022-03731-2) (abstract)
Three Approaches for Representing the Statistical Uncertainty on Atom- Counting Results in Quantitative ADF STEM, A De Wael and A De Backer and CP Yu and DG Senturk and I Lobato and C Faes and S Van Aert, MICROSCOPY AND MICROANALYSIS (2022). (DOI: 10.1017/S1431927622012284) (abstract)
A unifying mechanism for cation effect modulating C1 and C2 productions from CO2 electroreduction, SJ Shin and H Choi and S Ringe and DH Won and HS Oh and DH Kim and T Lee and DH Nam and H Kim and CH Choi, NATURE COMMUNICATIONS, 13, 5482 (2022). (DOI: 10.1038/s41467-022-33199-8) (abstract)
The importance of long-timescale simulations for driven systems: An example of He bubble growth at a W GB, P Hatton and M Hatton and D Perez and BP Uberuaga, MRS COMMUNICATIONS, 12, 1103-1110 (2022). (DOI: 10.1557/s43579-022-00258-6) (abstract)
Water Uptake in an Anion Exchange Membrane Based on Polyamine: A First- Principles Study, E Tomasino and B Mukherjee and N Ataollahi and P Scardi, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04115) (abstract)
Ab initio simulation of field evaporation, JYW Qi and C Oberdorfer and W Windl and EA Marquis, PHYSICAL REVIEW MATERIALS, 6, 093602 (2022). (DOI: 10.1103/PhysRevMaterials.6.093602) (abstract)
The diffusion mechanism of water in conductive metal-organic frameworks, ZL Cao and AB Farimani, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 24852-24859 (2022). (DOI: 10.1039/d2cp01840c) (abstract)
Size-dependent ferroic phase transformations in GeSe nanoribbons, Y Yang and HX Zong and XD Ding and J Sun, APPLIED PHYSICS LETTERS, 121, 122903 (2022). (DOI: 10.1063/5.0111375) (abstract)
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Linking atomic structural defects to mesoscale properties in crystalline solids using graph neural networks, ZZ Yang and MJ Buehler, NPJ COMPUTATIONAL MATERIALS, 8, 198 (2022). (DOI: 10.1038/s41524-022-00879-4) (abstract)
Shear thickening in dense suspensions driven by particle interlocking, M Blair and C Ness, JOURNAL OF FLUID MECHANICS, 948, A48 (2022). (DOI: 10.1017/jfm.2022.720) (abstract)
Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application, EF Bull-Vulpe and M Riera and SL Bore and F Paesani, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00645) (abstract)
Tuning Interfacial Concentration Enhancement through Dispersion Interactions to Facilitate Heterogeneous Nucleation, D McKechnie and PA Mulheran and J Sefcik and K Johnston, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04410) (abstract)
Computed Pre-reactive Complex Association Lifetimes Explain Trends in Experimental Reaction Rates for Peroxy Radical Recombinations, CD Daub and R Valiev and VT Salo and I Zakai and RB Gerber and T Kurten, ACS EARTH AND SPACE CHEMISTRY, 6, 2446-2452 (2022). (DOI: 10.1021/acsearthspacechem.2c00159) (abstract)
Uncovering the molecular mechanism for dual effect of ATP on phase separation in FUS solution, CL Ren and Y Shan and PF Zhang and HM Ding and YQ Ma, SCIENCE ADVANCES, 8 (2022). (DOI: 10.1126/sciadv.abo7885) (abstract)
Triglyceride lipolysis triggers liquid crystalline phases in lipid droplets and alters the LD proteome, S Rogers and L Gui and A Kovalenko and V Zoni and M Carpentier and K Ramji and K Ben Mbarek and A Bacle and P Fuchs and P Campomanes and E Reetz and NO Speer and E Reynolds and AR Thiam and S Vanni and D Nicastro and WM Henne, JOURNAL OF CELL BIOLOGY, 221, e202205053 (2022). (DOI: 10.1083/jcb.202205053) (abstract)
Molecular insights into the structure-property relationships of 3D printed polyamide reverse-osmosis membrane for desalination, JL He and JS Yang and JR McCutcheon and Y Li, JOURNAL OF MEMBRANE SCIENCE, 658, 120731 (2022). (DOI: 10.1016/j.memsci.2022.120731) (abstract)
A Combined Machine Learning and High-Energy X-ray Diffraction Approach to Understanding Liquid and Amorphous Metal Oxides, G Sivaraman and G Csanyi and A Vazquez-Mayagoitia and IT Foster and SK Wilke and R Weber and CJ Benmore, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 91, 091009 (2022). (DOI: 10.7566/JPSJ.91.091009) (abstract)
Atomistic modeling of surface and grain boundary dislocation nucleation in FCC metals, Y Zhang and KQ Ding and S Stangebye and DK Chen and J Kacher and O Pierron and T Zhu, ACTA MATERIALIA, 237, 118155 (2022). (DOI: 10.1016/j.actamat.2020.118155) (abstract)
Ultrastrong nanotwinned titanium alloys through additive manufacturing, YM Zhu and K Zhang and ZC Meng and K Zhang and P Hodgson and N Birbilis and M Weyland and HL Fraser and SCV Lim and HZ Peng and R Yang and H Wang and AJ Huang, NATURE MATERIALS, 21, 1258-+ (2022). (DOI: 10.1038/s41563-022-01359-2) (abstract)
Analysis of Inhibitory Mechanisms of Ammonia Addition on Soot Formation: A Combined ReaxFF MD Simulations and Experimental Study, P Zhang and K Zhang and XB Cheng and Y Liu and H Wu, ENERGY & FUELS (2022). (DOI: 10.1021/acs.energyfuels.2c02206) (abstract)
Accurate pKa Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their Values, J Zuchniarz and Y Liu and CH Li and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04899) (abstract)
Elucidating the Interfacial Bonding Behavior of Over-Molded Hybrid Fiber Reinforced Polymer Composites: Experiment and Multiscale Numerical Simulation, GA Lyngdoh and S Das, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c09881) (abstract)
In Silico Studies of Active Probe Dynamics in Crowded Media, L Theeyancheri and R Sahoo and P Kumar and R Chakrabarti, ACS OMEGA (2022). (DOI: 10.1021/acsomega.2c04709) (abstract)
Energy loss in low energy nuclear recoils in dark matter detector materials, S Sassi and M Heikinheimo and K Tuominen and A Kuronen and J Byggmaestar and K Nordlund and N Mirabolfathi, PHYSICAL REVIEW D, 106, 063012 (2022). (DOI: 10.1103/PhysRevD.106.063012) (abstract)
Atomistic origin of nano-silver paracrystalline structure: molecular dynamics and x-ray diffraction studies, K Jurkiewicz and M Kaminski and A Brodka and A Burian, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 375401 (2022). (DOI: 10.1088/1361-648X/ac7d84) (abstract)
Effects of pressure on volatilisation of pure Bi nanoparticles and Bi- Fe core-shell nanoparticles during continuous heating: a molecular dynamics study, YJ Wang and FZ Wang and WB Yu and YP Wang and ZY Qi and YX Wang, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2022.2121232) (abstract)
Mechanical Behavior of Polymer Nanocomposites via Atomistic Simulations: Conformational Heterogeneity and the Role of Strain Rate, H Reda and A Chazirakis and AJ Power and V Harmandaris, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04597) (abstract)
Centroid Molecular Dynamics Can Be Greatly Accelerated through Neural Network Learned Centroid Forces Derived from Path Integral Molecular Dynamics, TD Loose and PG Sahrmann and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5856-5863 (2022). (DOI: 10.1021/acs.jctc.2c00706) (abstract)
Indirect learning and physically guided validation of interatomic potential models, JD Morrow and VL Deringer, JOURNAL OF CHEMICAL PHYSICS, 157, 104105 (2022). (DOI: 10.1063/5.0099929) (abstract)
Renormalization of excitonic properties by polar phonons, Y Park and DT Limmer, JOURNAL OF CHEMICAL PHYSICS, 157, 104116 (2022). (DOI: 10.1063/5.0100738) (abstract)
Theoretical analysis of the elastic free energy contributions to polymer brushes in poor solvent: A refined mean-field theory, CW Li and D Romeis and M Koch and H Merlitz and JU Sommer, JOURNAL OF CHEMICAL PHYSICS, 157, 104902 (2022). (DOI: 10.1063/5.0103351) (abstract)
Molecular simulation of hopping mechanisms of nanoparticles in regular cross-linked polymer networks, BR Zhao and B Li, JOURNAL OF CHEMICAL PHYSICS, 157, 104901 (2022). (DOI: 10.1063/5.0098947) (abstract)
Transport of thin water films: From thermally activated random walks to hydrodynamics, S Gravelle and C Holm and A Schlaich, JOURNAL OF CHEMICAL PHYSICS, 157, 104702 (2022). (DOI: 10.1063/5.0099646) (abstract)
Nanoscale gas accumulation at solid-liquid interfaces: a molecular dynamics study, B Varghese and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 22298-22308 (2022). (DOI: 10.1039/d2cp03357g) (abstract)
Calcite Kinks Grow via a Multistep Mechanism, A Broad and R Darkins and DM Duffy and IJ Ford, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 15980-15985 (2022). (DOI: 10.1021/acs.jpcc.2c04116) (abstract)
Capabilities and limits of autoencoders for extracting collective variables in atomistic materials science, J Baima and AM Goryaeva and TD Swinburne and JB Maillet and M Nastar and MC Marinica, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 23152-23163 (2022). (DOI: 10.1039/d2cp01917e) (abstract)
JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields, HM Aktulga and MC Kaymak and A Rahnamoun and KA O'Hearn and KMM Jr and ACT van Duin, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5181-5194 (2022). (DOI: 10.1021/acs.jctc.2c003635181) (abstract)
Unexpected Ductility in Semiflexible Polymer Glasses with Entanglement Length Equal to their Kuhn Length, JD Dietz and K Nan and RS Hoy, PHYSICAL REVIEW LETTERS, 129, 127801 (2022). (DOI: 10.1103/PhysRevLett.129.127801) (abstract)
Edge-Driven Phase Transitions in 2D Ice, S Negi and A Carvalho and M Trushin and AHC Neto, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 16006-16015 (2022). (DOI: 10.1021/acs.jpcc.2c04492) (abstract)
Molecular Simulation Analyses of Polymorphism Control Factors by the Example of Carbamazepine Forms I-IV: A Blueprint for Industrial Drug Formulation?, A Gadelmeier and M Macht and D Zahn, JOURNAL OF PHARMACEUTICAL SCIENCES, 111, 2898-2906 (2022). (DOI: 10.1016/j.xphs.2022.06.001) (abstract)
The thermodynamic principle determining the interface temperatures during phase change, TY Zhao and NA Patankar, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 198, 123389 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123389) (abstract)
Antifouling Bilayer Graphene Slit Membrane for Desalination of Nanoplastic-Infested Seawater: A Molecular Dynamics Simulation Study, W Toh and EYM Ang and TY Ng and RM Lin and ZS Liu, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c12638) (abstract)
Materials removal mechanism and multi modes feature for silicon carbide during scratching, YH Huang and YQ Zhou and JM Li and FL Zhu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 235, 107719 (2022). (DOI: 10.1016/j.ijmecsci.2022.107719) (abstract)
Multiscale Strategy for Predicting Radiation Chemistry in Polymers, MP Kroonblawd and A Yoshimura and N Goldman and A Maiti and JP Lewicki and AP Saab, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5117-5124 (2022). (DOI: 10.1021/acs.jctc.2c00582) (abstract)
Confinement Dynamics of Nanodroplets between Two Surfaces: Effects of Wettability and Electric Field, DD Liu and QQ Cao and ZY Piao and LJ Li, CHEMPHYSCHEM, 23, e202200184 (2022). (DOI: 10.1002/cphc.202200184) (abstract)
Overlaying Monolayer Metal-Organic Framework on PtSe2-Based Gas Sensor for Tuning Selectivity, SR Cho and DH Kim and M Jeon and R Pragya and M Gyeon and Y Kim and MK Jo and SW Song and JY Park and J Kim and ID Kim and KB Kang, ADVANCED FUNCTIONAL MATERIALS, 32, 2207265 (2022). (DOI: 10.1002/adfm.202207265) (abstract)
Dewetting of ultrathin Ag film with random vacancy defects on a SiO2 substrate: a molecular dynamics simulation, L Wang, RSC ADVANCES, 12, 26406-26410 (2022). (DOI: 10.1039/d2ra03137j) (abstract)
Dissipative Particle Dynamics Simulation of Nanoparticle Diffusion in a Crosslinked Polymer Network, SB Chen, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c05217) (abstract)
Controlling the condensation of vapor by electric field: A molecular dynamics simulation study, PY Wang and BZ Min and L Wei and XY Chen and ZQ Wang and Z Chen and SZ Li, APPLIED SURFACE SCIENCE, 605, 154805 (2022). (DOI: 10.1016/j.apsusc.2022.154805) (abstract)
Relaxation effects in twisted bilayer graphene: A multiscale approach, N Leconte and S Javvaji and JQ An and A Samudrala and JL Jung, PHYSICAL REVIEW B, 106, 115410 (2022). (DOI: 10.1103/PhysRevB.106.115410) (abstract)
Spatial variation in nanoscale wear behavior of chemical vapor deposited monolayer WS2, H Rai and D Thakur and D Kumar and A Pitkar and ZJ Ye and V Balakrishnan and NN Gosvami, APPLIED SURFACE SCIENCE, 605, 154783 (2022). (DOI: 10.1016/j.apsusc.2022.154783) (abstract)
Molecular insights into the CO2 separation mechanism of GO supported deep eutectic solvent membrane, J Zhang and KY Zhang and XS Hao and T Wan and YG Yan, JOURNAL OF MOLECULAR LIQUIDS, 366, 120248 (2022). (DOI: 10.1016/j.molliq.2022.120248) (abstract)
Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition, R Babicheva and A Jarlov and H Zheng and S Dmitriev and E Korznikova and MLS Nai and U Ramamurty and K Zhou, COMPUTATIONAL MATERIALS SCIENCE, 215, 111762 (2022). (DOI: 10.1016/j.commatsci.2022.111762) (abstract)
Small-scale mechanical properties and deformation mechanisms of a laser welded CrCoNi medium-entropy alloy joint, H Li and YS Li and Y Nie and SH Yan, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 855, 143959 (2022). (DOI: 10.1016/j.msea.2022.143959) (abstract)
Couette flow of pentane in clay nanopores: Molecular dynamics simulation, VV Pisarev and AG Kalinichev, JOURNAL OF MOLECULAR LIQUIDS, 366, 120290 (2022). (DOI: 10.1016/j.molliq.2022.120290) (abstract)
The effect of air solubility on the Kapitza resistance of the copper- water interface, W Situ and HA Zambrano and JH Walther, JOURNAL OF MOLECULAR LIQUIDS, 366, 120049 (2022). (DOI: 10.1016/j.molliq.2022.120049) (abstract)
Load-Dependent Friction Hysteresis for Graphitic Surfaces in n-Hexadecane, BS Baboukani and A Pitkar and ZJ Ye and PC Nalam, ADVANCED MATERIALS INTERFACES, 9, 2201249 (2022). (DOI: 10.1002/admi.202201249) (abstract)
Three-dimensional multiscale modeling of nanoindentation, M Chamani, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 117, 108324 (2022). (DOI: 10.1016/j.jmgm.2022.108324) (abstract)
Effect of the polymer on the joint strength of polymer/copper hybrids produced by nano-injection molding: Comparison of polybutylene terephthalate and polyphenylene sulfide via experimental and computational methods, YQ Jiao and WS Ma, MATERIALS TODAY COMMUNICATIONS, 33, 104291 (2022). (DOI: 10.1016/j.mtcomm.2022.104291) (abstract)
Failure mechanism of graphene kirigami under nanoindentation, HN Zhang and J Ma and YY Zhang and J Yang, NANOTECHNOLOGY, 33, 375703 (2022). (DOI: 10.1088/1361-6528/ac7655) (abstract)
Compositional analysis of oxide-embedded III-V nanostructures, M Ek and CLM Petersson and J Wallentin and D Wahlqvist and A Ahadi and M Borgstrom and R Wallenberg, NANOTECHNOLOGY, 33, 375705 (2022). (DOI: 10.1088/1361-6528/ac75fa) (abstract)
Temperature-dependent multiscale modeling of graphene sheet under finite deformation, A Tanhadoust and M Jahanshahi and AR Khoei, DIAMOND AND RELATED MATERIALS, 129, 109334 (2022). (DOI: 10.1016/j.diamond.2022.109334) (abstract)
Role of interfaces on phase formation during severe plastic deformation, N Pant and S Das and P Bellon and RS Averback and M Krief and Y Ashkenazy, ACTA MATERIALIA, 240, 118333 (2022). (DOI: 10.1016/j.actamat.2022.118333) (abstract)
Surface-catalyzed hydrolysis by pyrogenic carbonaceous matter and model polymers: An experimental and computational study on functional group and pore characteristics, Z Li and R Jorn and PRV Samonte and JD Mao and JD Sivey and JJ Pignatello and WQ Xu, APPLIED CATALYSIS B-ENVIRONMENTAL, 319, 121877 (2022). (DOI: 10.1016/j.apcatb.2022.121877) (abstract)
Atomic and Electronic Structure of the Al2O3/Al Interface during Oxide Propagation Probed by Ab Initio Grand Canonical Monte Carlo, V Somjit and B Yildiz, ACS APPLIED MATERIALS & INTERFACES, 14, 42613-42627 (2022). (DOI: 10.1021/acsami.2c08706) (abstract)
Atomistic modeling of LiF microstructure ionic conductivity and its influence on nucleation and plating, L Alzate-Vargas and KSN Vikrant and S Allu and JL Fattebert, PHYSICAL REVIEW MATERIALS, 6, 095402 (2022). (DOI: 10.1103/PhysRevMaterials.6.095402) (abstract)
Anisotropic and outstanding mechanical, thermal conduction, optical, and piezoelectric responses in a novel semiconducting BCN monolayer confirmed by first-principles and machine learning, B Mortazavi and F Shojaei and M Yagmurcukardes and AV Shapeev and XY Zhuang, CARBON, 200, 500-509 (2022). (DOI: 10.1016/j.carbon.2022.08.077) (abstract)
Square Lattice Formation in a Monodisperse Complex Plasma, S Singh and P Bandyopadhyay and K Kumar and A Sen, PHYSICAL REVIEW LETTERS, 129, 115003 (2022). (DOI: 10.1103/PhysRevLett.129.115003) (abstract)
Molecular Dynamics Simulation of Entangled Melts at High Rates: Identifying Entanglement Lockup Mechanism Leading to True Strain Hardening, YX Zheng and M Tsige and SQ Wang, MACROMOLECULAR RAPID COMMUNICATIONS, 2200159 (2022). (DOI: 10.1002/marc.202200159) (abstract)
Review of Electrostatic Force Calculation Methods and Their Acceleration in Molecular Dynamics Packages Using Graphics Processors, A George and S Mondal and M Purnaprajna and P Athri, ACS OMEGA, 7, 32877-32896 (2022). (DOI: 10.1021/acsomega.2c03189) (abstract)
Understanding asymmetry effects at low grafting density on the self- assembly of polyion grafted nanoparticles, RP Pothukuchi and M Radhakrishna, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 22724-22735 (2022). (DOI: 10.1039/d2cp02743g) (abstract)
Study on Lubricant Release-Recycle Performance of Porous Polyimide Retainer Materials, WB Chen and WZ Wang and H Liang and PZ Zhu, LANGMUIR, 38, 11440-11450 (2022). (DOI: 10.1021/acs.langmuir.2c01781) (abstract)
Self-assembly in systems based on l-cysteine-silver-nitrate aqueous solution: multiscale computer simulation, MD Malyshev and SD Khizhnyak and LV Zherenkova and PM Pakhomov and PV Komarov, SOFT MATTER, 18, 7524-7536 (2022). (DOI: 10.1039/d2sm00846g) (abstract)
Novel insights into the long-term retardation of GMZ01 to U(VI): based on molecular dynamics and numerical simulation, W Yang and D Zhang and XY Liu and RP Chen, COMPUTERS AND GEOTECHNICS, 152, 104988 (2022). (DOI: 10.1016/j.compgeo.2022.104988) (abstract)
Obtaining Consistent Free Energies for Ion Binding at Surfaces from Solution: Pathways versus Alchemy for Determining Kink Site Stability, A Silvestri and P Raiteri and JD Gale, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00787) (abstract)
Non-equilibrium condensation, IA Graur and MA Batueva and M Wolf and EY Gatapova, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 198, 123391 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123391) (abstract)
Atomistic simulations of the enhanced creep resistance and underlying mechanisms of nanograined-nanotwinned copper, L Qian and B Wu and H Fu and WQ Yang and WT Sun and XY Zhou and K Chan and XS Yang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 855, 143912 (2022). (DOI: 10.1016/j.msea.2022.143912) (abstract)
Atomistic simulation of temperature and defects effects on mechanical properties of selected single and bicrystalline geomaterials, F Molaei and B Nojabaei, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 117, 108320 (2022). (DOI: 10.1016/j.jmgm.2022.108320) (abstract)
Observation of kinked soliton structure in realistic materials through wave packet simulations, P Jiang and N Li and J Chen, PHYSICS LETTERS A, 451, 128409 (2022). (DOI: 10.1016/j.physleta.2022.128409) (abstract)
Superionic Colloidal Crystals: Ionic to Metallic Bonding Transitions, YG Lin and MO de la Cruz, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6740-6749 (2022). (DOI: 10.1021/acs.jpcb.2c04041) (abstract)
Theoretical methods for structural phase transitions in elemental solids at extreme conditions: statics and dynamics, YS Yao, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 363001 (2022). (DOI: 10.1088/1361-648X/ac7a82) (abstract)
Carbon dioxide-enhanced metal release from kerogen, TA Ho and YF Wang, SCIENTIFIC REPORTS, 12, 15196 (2022). (DOI: 10.1038/s41598-022-19564-z) (abstract)
On the transferability of classical pairwise additive atomistic force field to the description of unary and multi-component systems: applications to the solidification of Al-based alloys, JR Castillo- Sanchez and A Rincent and AE Gheribi and JP Harvey, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 22605-22623 (2022). (DOI: 10.1039/d2cp02746a) (abstract)
Effects of crystal orientation and twin boundary distance on mechanical properties of FeNiCrCoCu high-entropy alloy under nanoindentation, DQ Doan, MATERIALS CHEMISTRY AND PHYSICS, 291, 126725 (2022). (DOI: 10.1016/j.matchemphys.2022.126725) (abstract)
Chemical oscillation at the grain boundary of aliovalently-doped solid- oxide electrolytes, B Bandi and A Chatterjee, ACTA MATERIALIA, 240, 118300 (2022). (DOI: 10.1016/j.actamat.2022.118300) (abstract)
Effect of adsorption, hardener, and temperature on mechanical properties of epoxy nanocomposites with functionalized graphene: A molecular dynamics study, A Salehi and S Rash-Ahmadi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 117, 108311 (2022). (DOI: 10.1016/j.jmgm.2022.108311) (abstract)
Homogeneous ice nucleation rates for mW and TIP4P/ICE models through Lattice Mold calculations, I Sanchez-Burgos and AR Tejedor and C Vega and MM Conde and E Sanz and J Ramirez and JORGER Espinosa, JOURNAL OF CHEMICAL PHYSICS, 157, 094503 (2022). (DOI: 10.1063/5.0101383) (abstract)
Constant-potential molecular dynamics simulations of molten salt double layers for FLiBe and FLiNaK, L Langford and N Winner and A Hwang and H Williams and L Vergari and RO Scarlat and M Asta, JOURNAL OF CHEMICAL PHYSICS, 157, 094705 (2022). (DOI: 10.1063/5.0097697) (abstract)
Simulation of surfactant adsorption at liquid-liquid interface: What we may expect from soft-core models?, BF Faria and AM Vishnyakov, JOURNAL OF CHEMICAL PHYSICS, 157, 094706 (2022). (DOI: 10.1063/5.0087363) (abstract)
A theory for the stabilization of polar crystal surfaces by a liquid environment, SJ Cox, JOURNAL OF CHEMICAL PHYSICS, 157, 094701 (2022). (DOI: 10.1063/5.0097531) (abstract)
Mechanical reliability of monolayer MoS2 and WSe2, T Cui and S Mukherjee and M Onodera and GR Wang and B Kumral and A Islam and M Shayegannia and G Krishnan and N Barri and P Serles and X Zhang and LM Sassi and J Tam and N Bassim and NP Kherani and PM Ajayan and T Machida and CV Singh and Y Sun and T Filleter, MATTER, 5, 2975-2989 (2022). (DOI: 10.1016/j.matt.2022.06.014) (abstract)
Effect of local lattice distortion on the core structure of edge dislocation in NbMoTaW multi-principal element alloys and the subsystems, DD Yang and B Chen and SZ Li and XD Ding and J Sun, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 855, 143869 (2022). (DOI: 10.1016/j.msea.2022.143869) (abstract)
Deformation behavior of crystalline/amorphous Al-Si nanocomposites with nanolaminate or nanofibrous microstructures, BP Sahu and WQ Wu and J Wang and A Misra, PHYSICAL REVIEW MATERIALS, 6, 094002 (2022). (DOI: 10.1103/PhysRevMaterials.6.094002) (abstract)
Size-dependent tensile failure of epitaxial TiN/Cu/TiN sandwich pillar structures: A combined experimentation - Atomistic simulation study, XM Zhang and R Namakian and AC Meng and D Moldovan and W Meng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 855, 143889 (2022). (DOI: 10.1016/j.msea.2022.143889) (abstract)
Crystallization behavior and defect analysis on induction growth of hexagonal GaN in isothermal relaxation, YH Wang and LX Li and TH Gao and Y Gao and YT Liu and Z Zhang and Q Chen and Q Xie, VACUUM, 205, 111475 (2022). (DOI: 10.1016/j.vacuum.2022.111475) (abstract)
Intense microwave heating at strongly polarized solid acid/water interface for energy-efficient platform chemical production, T Ji and ZJ Yang and SL Song and T Zhou and LW Mu and XH Lu and JH Zhu, CHEMICAL ENGINEERING SCIENCE, 262, 118035 (2022). (DOI: 10.1016/j.ces.2022.118035) (abstract)
Nucleate boiling of thin liquid films on nanostructured surfaces with hybrid wettability using molecular dynamics simulation, LY Zhang and JL Xu, JOURNAL OF MOLECULAR LIQUIDS, 366, 120272 (2022). (DOI: 10.1016/j.molliq.2022.120272) (abstract)
Shock resistance capability of multi-principal elemental alloys as a function of lattice distortion and grain size, SK Singh and A Parashar, JOURNAL OF APPLIED PHYSICS, 132, 095903 (2022). (DOI: 10.1063/5.0106637) (abstract)
Importance of feature construction in machine learning for phase transitions, I Jang and S Kaur and A Yethiraj, JOURNAL OF CHEMICAL PHYSICS, 157, 094904 (2022). (DOI: 10.1063/5.0102187) (abstract)
Structural and dynamical characterization of water on Ti2C MXene surface: a molecular dynamics approach, D Saayed and M Foroutan, JOURNAL OF THE IRANIAN CHEMICAL SOCIETY (2022). (DOI: 10.1007/s13738-022-02661-1) (abstract)
Developing Bonded Potentials for a Coarse-Grained Model of Intrinsically Disordered Proteins, A Rizuan and N Jovic and TM Phan and YC Kim and J Mittal, JOURNAL OF CHEMICAL INFORMATION AND MODELING (2022). (DOI: 10.1021/acs.jcim.2c00450) (abstract)
Modeling of extra strengthening in gradient nanotwinned metals based on molecular dynamics, ZL Yang and XY Ding and Y Yang and MH Li and SH Cao, FRONTIERS IN MATERIALS, 9, 964918 (2022). (DOI: 10.3389/fmats.2022.964918) (abstract)
Structure and stability of 7-mercapto-4-methylcoumarin self-assembled monolayers on gold: an experimental and computational analysis, D Marchi and E Cara and FF Lupi and P Honicke and Y Kayser and B Beckhof and M Castellino and P Klapetek and A Zoccante and M Laus and M Cossi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 22083-22090 (2022). (DOI: 10.1039/d2cp03103e) (abstract)
Numerical and theoretical study on shock-induced coalescence of He bubbles, WD Wu and JL Shao, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 234, 107699 (2022). (DOI: 10.1016/j.ijmecsci.2022.107699) (abstract)
Rejuvenation behaviors of recovery-annealed Cu-Zr metallic glass with different thermal treatment conditions: a molecular dynamics study, MZ Wang and SL Lu and SS Wu and XH Chen and W Guo, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 20, 3355-3362 (2022). (DOI: 10.1016/j.jmrt.2022.08.083) (abstract)
Why do compact grain boundary complexions prevail in rock-salt materials?, P Hirel and P Carrez and P Cordier, ACTA MATERIALIA, 240, 118297 (2022). (DOI: 10.1016/j.actamat.2022.118297) (abstract)
Commensurate stacking-induced ultrahigh yet discontinuous bending stiffness of the double-layer black phosphorus, D Li and YG Zheng and HW Zhang and Z Chen and HF Ye, APPLIED SURFACE SCIENCE, 605, 154729 (2022). (DOI: 10.1016/j.apsusc.2022.154729) (abstract)
Chemical domain structure and its formation kinetics in CrCoNi medium- entropy alloy, JP Du and PJ Yu and S Shinzato and FS Meng and Y Sato and YE Li and YW Fan and S Ogata, ACTA MATERIALIA, 240, 118314 (2022). (DOI: 10.1016/j.actamat.2022.118314) (abstract)
Atomistic simulations of hydrogen distribution in Fe-C steels, C Nowak and RB Sills and JA Ronevich and CW San Marchi and X Zhou, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 32732-32740 (2022). (DOI: 10.1016/j.ijhydene.2022.07.166) (abstract)
Understanding CO2 absorption by an ammonium-based ionic liquid confined in porous carbon material under applied voltage, RG Pereira and VO Valente and RM de Souza and LJA Siqueira, JOURNAL OF MOLECULAR LIQUIDS, 366, 120227 (2022). (DOI: 10.1016/j.molliq.2022.120227) (abstract)
The research on the essence of unsteady mechanical behavior of Fe14.6Ni (at%) nanocrystalline elastocaloric refrigeration alloy through molecular dynamics simulation, XF Li and YJ Shi and JY An and JX Chen and TT Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 20, 3103-3113 (2022). (DOI: 10.1016/j.jmrt.2022.08.096) (abstract)
Computational study on the order-of-magnitude difference in thermal conductivity between graphene and graphane nanoribbons, JJ Chen and W Ge, DIAMOND AND RELATED MATERIALS, 129, 109335 (2022). (DOI: 10.1016/j.diamond.2022.109335) (abstract)
Molecular insight into C-60-grafted graphene oxide as a novel reverse osmosis membrane with low energy consumption for seawater desalination, T Ranjbar and H Akbarzadeh and E Mehrjouei and M Abbaspour and S Salemi and H Yaghoubi, DESALINATION, 542, 116062 (2022). (DOI: 10.1016/j.desal.2022.116062) (abstract)
Experimental and numerical verification of anomalous screening theory in granular matter, C Mondal and M Moshe and I Procaccia and S Roy and J Shang and J Zhang, CHAOS SOLITONS & FRACTALS, 164, 112609 (2022). (DOI: 10.1016/j.chaos.2022.112609) (abstract)
Synergistic effect of physical and chemical reactions on friction behaviors of DLC films in humid air, YZ Wang and LM Tan and LY Yang and RH Zhou and LC Bai, MATERIALS TODAY COMMUNICATIONS, 33, 104317 (2022). (DOI: 10.1016/j.mtcomm.2022.104317) (abstract)
Numerical recognition of C15 unit in rapid solidification Ni70Ag30 nanoparticles, J Ming-Xiang and T Ze-An and X Quan and G Ting-Hong and L Yong-Chao and C Qian, ACTA PHYSICA SINICA, 71, 176402 (2022). (DOI: 10.7498/aps.71.20220662) (abstract)
Significant Anharmonicity of Thermal Transport in Amorphous Silica at High Temperature, L Yang and BY Cao, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 16, 2200217 (2022). (DOI: 10.1002/pssr.202200217) (abstract)
The effect of heating rate on sintering mechanism of alumina nanoparticles, DQ Wang and H Mei and LS Liu and JY Zhang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 7149-7158 (2022). (DOI: 10.1111/jace.18723) (abstract)
Viscoplastic effects of Newtonian fluids in nanopores: a molecular dynamics study, YS Zhou and ZY Song and M Chen, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2022.2117660) (abstract)
Effects of precipitate size and spacing on deformation-induced fcc to bcc phase transformation, E Zarkadoula and Y Yang and A Borisevich and E George, MATERIALS RESEARCH LETTERS, 10, 585-592 (2022). (DOI: 10.1080/21663831.2022.2067504) (abstract)
Neutron irradiation effect on amorphous porous silica, QY Feng and HX Deng and BY Wang and B Li and X Xiang and L Li and XD Yuan and WG Zheng and HD Yang and S Li and XT Zu, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 7334-7343 (2022). (DOI: 10.1111/jace.18718) (abstract)
Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt, J Vandermause and Y Xie and JS Lim and CJ Owen and B Kozinsky, NATURE COMMUNICATIONS, 13, 5183 (2022). (DOI: 10.1038/s41467-022-32294-0) (abstract)
Ultrafine nanoporous intermetallic catalysts by high-temperature liquid metal dealloying for electrochemical hydrogen production, RR Song and JH Han and M Okugawa and R Belosludov and T Wada and J Jiang and DX Wei and A Kudo and Y Tian and MW Chen and H Kato, NATURE COMMUNICATIONS, 13, 5157 (2022). (DOI: 10.1038/s41467-022-32768-1) (abstract)
Entropic interactions of 2D materials with cellular membranes: Parallel versus perpendicular approaching modest, F Ahmadpoor and GJ Zou and HJ Gao, MECHANICS OF MATERIALS, 174, 104414 (2022). (DOI: 10.1016/j.mechmat.2022.104414) (abstract)
Large-scale frictionless jamming with power-law particle size distributions, JM Monti and JT Clemmer and I Srivastava and LE Silbert and GS Grest and JB Lechman, PHYSICAL REVIEW E, 106, 034901 (2022). (DOI: 10.1103/PhysRevE.106.034901) (abstract)
Atomistic simulation and continuum modeling of the dynamic tensile fracture and damage evolution of solid single crystalline Al with He bubble, TT Zhou and FQ Zhao and HQ Zhou and FG Zhang and P Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 234, 107681 (2022). (DOI: 10.1016/j.ijmecsci.2022.107681) (abstract)
A comprehensive model of plastic wear based on the discrete element method, R Capozza and KJ Hanley, POWDER TECHNOLOGY, 410, 117864 (2022). (DOI: 10.1016/j.powtec.2022.117864) (abstract)
Density and atomic coordination dictate vibrational characteristics and thermal conductivity of amorphous silicon carbide, S Thakur and CJ Dionne and P Karna and SW King and W Lanford and H Li and S Banerjee and D Merrill and PE Hopkins and A Giri, PHYSICAL REVIEW MATERIALS, 6, 094601 (2022). (DOI: 10.1103/PhysRevMaterials.6.094601) (abstract)
Dislocation glide driven interstitial shuffling of oxygen interstitials in titanium, E Rothchild and M Poschmann and M Asta and DC Chrzan, PHYSICAL REVIEW MATERIALS, 6, 093601 (2022). (DOI: 10.1103/PhysRevMaterials.6.093601) (abstract)
A Modified Embedded-Atom Method Interatomic Potential for the Mg-Mn Binary System, HS Jang and BJ Lee, MATERIALS TRANSACTIONS (2022). (DOI: 10.2320/matertrans.MT- MB2022001) (abstract)
Control of Surface Chemical Reactions through Solid Stiffness, JQ Xi and I Szlufarska, PHYSICAL REVIEW LETTERS, 129, 106101 (2022). (DOI: 10.1103/PhysRevLett.129.106101) (abstract)
Determining a representative element volume for DEM simulations of samples with non-circular particles, P Adesina and C O'Sullivan and T Morimoto and M Otsubo, PARTICUOLOGY, 68, 29-43 (2022). (DOI: 10.1016/j.partic.2021.10.0071674-2001) (abstract)
Phononic Friction in Monolayer/Bilayer Graphene, Y Dong and WB Hui and FM Lian and YS Ding and ZY Rui, TRIBOLOGY LETTERS, 70, 72 (2022). (DOI: 10.1007/s11249-022-01612-4) (abstract)
Dynamic compaction of aluminum with nanopores of varied shape: MD simulations and machine-learning-based approximation of deformation behavior, FT Latypov and EV Fomin and VS Krasnikov and AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 156, 103363 (2022). (DOI: 10.1016/j.ijplas.2022.103363) (abstract)
Entropy of kink pair formation on screw dislocations: an accelerated molecular dynamics study, N Zotov and B Grabowski, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065004 (2022). (DOI: 10.1088/1361-651X/ac7ac9) (abstract)
A first principles study of zirconium grain boundaries, AJ Plowman and CP Race, JOURNAL OF NUCLEAR MATERIALS, 568, 153853 (2022). (DOI: 10.1016/j.jnucmat.2022.153853) (abstract)
Decoding crystal growth kinetics and structural evolution in supercooled ZnSe by molecular dynamics simulation, L Separdar and JP Rino and ED Zanotto, COMPUTATIONAL MATERIALS SCIENCE, 212, 111598 (2022). (DOI: 10.1016/j.commatsci.2022.111598) (abstract)
Formation of stacking fault pyramid in zirconium, Y Liu and CL Xu and XB Tian and WT Jiang and QY Wang and HD Fan, COMPUTATIONAL MATERIALS SCIENCE, 212, 111591 (2022). (DOI: 10.1016/j.commatsci.2022.111591) (abstract)
Elucidating atomistic mechanisms underlying water diffusion in amorphous polymers: An autonomous basin climbing-based simulation method, B Bahtiri and B Arash and R Rolfes, COMPUTATIONAL MATERIALS SCIENCE, 212 (2022). (DOI: 10.1016/j.commatsci.2022.111565) (abstract)
Studying crack propagation along symmetric tilt grain boundary with H segregation in Ni by MD simulation, JW Chen and S Liang and YX Zhu and L Zhao and MS Huang and ZH Li, COMPUTATIONAL MATERIALS SCIENCE, 212, 111569 (2022). (DOI: 10.1016/j.commatsci.2022.111569) (abstract)
Indentation and Scratching with a Rotating Adhesive Tool: A Molecular Dynamics Simulation Study, IA Alhafez and HM Urbassek, TRIBOLOGY LETTERS, 70, 87 (2022). (DOI: 10.1007/s11249-022-01629-9) (abstract)
Experimental and mesoscale simulation studies of micro-mechanical properties of alite mixed with NaCl solutions, YJ Sun and YL Yaphary and CS Poon, CEMENT AND CONCRETE RESEARCH, 159, 106890 (2022). (DOI: 10.1016/j.cemconres.2022.106890) (abstract)
Pinning of extended dislocations in atomically disordered crystals, A Vaid and DA Wei and E Bitzek and S Nasiri and M Zaiser, ACTA MATERIALIA, 236, 118095 (2022). (DOI: 10.1016/j.actamat.2022.118095) (abstract)
Fusion neutrons from femtosecond relativistic laser-irradiated sub- micron aggregates in a rapid expanding jet of supercritical CO2 + CD3OD mixture, TA Semenov and DA Gorlova and MS Dzhidzhoev and KA Ivanov and AV Lazarev and EI Mareev and NV Minaev and DN Trubnikov and IN Tsymbalov and RV Volkov and AB Savel'ev and VM Gordienko, LASER PHYSICS LETTERS, 19, 095401 (2022). (DOI: 10.1088/1612-202X/ac7ecb) (abstract)
Atomistic simulation of martensite decay, A Oila, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 060401 (2022). (DOI: 10.1088/1361-651X/ac72bb) (abstract)
Severe deformation-induced microstructural heterogeneities in Cu64Zr36 metallic glass, XQ Lu and SD Feng and L Li and YH Zhang and XY Wang and ZJ Li and LM Wang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065005 (2022). (DOI: 10.1088/1361-651X/ac7c82) (abstract)
Free energy calculation of crystalline solids using normalizing flows, R Ahmad and W Cai, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065007 (2022). (DOI: 10.1088/1361-651X/ac7f4b) (abstract)
Damage Behavior Between Two Pt(111) Surfaces with Adsorbed Benzene Molecules, X Wang and FL Duan, TRIBOLOGY LETTERS, 70, 89 (2022). (DOI: 10.1007/s11249-022-01631-1) (abstract)
Linear viscoelasticity of nanocolloidal suspensions from probe rheology molecular simulations, DS Devarajan and R Khare, JOURNAL OF RHEOLOGY, 66, 837-852 (2022). (DOI: 10.1122/8.0000445) (abstract)
Tracking Internal Frames of Reference for Consistent Molecular Distribution Functions, R Skanberg and M Falk and M Linares and A Ynnerman and I Hotz, IEEE TRANSACTIONS ON VISUALIZATION AND COMPUTER GRAPHICS, 28, 3126-3137 (2022). (DOI: 10.1109/TVCG.2021.3051632) (abstract)
Quantifying the diverse wave effects in thermal transport of nanoporous graphene, H Wei and Y Hu and H Bao and XL Ruan, CARBON, 197, 18-26 (2022). (DOI: 10.1016/j.carbon.2022.06.011) (abstract)
Short range order of methanol, E Silberstein and G Makov, JOURNAL OF MOLECULAR LIQUIDS, 361, 119590 (2022). (DOI: 10.1016/j.molliq.2022.119590) (abstract)
NiO nanowire-containing heat transfer nanofluids for CSP plants: Experiments and simulations to promote their application, DM De los Santos and I Carrillo-Berdugo and A Dominguez-Nunez and JA Poce-Fatou and D Zorrilla and J Navas, JOURNAL OF MOLECULAR LIQUIDS, 361, 119593 (2022). (DOI: 10.1016/j.molliq.2022.119593) (abstract)
A new insight into the influence of atomic motion on the mechanical properties of polyethylene chains, C Li and HD Jiang and F Hong and KD Bi, CHEMICAL PHYSICS LETTERS, 802, 139769 (2022). (DOI: 10.1016/j.cplett.2022.139769) (abstract)
Molecular dynamics study of phonon thermal transport in borophene with random vacancy defects, DJ Xu and M Zhou and BY Wu and JJ Liu and P Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065008 (2022). (DOI: 10.1088/1361-651X/ac8173) (abstract)
Sintering of alumina nanoparticles: comparison of interatomic potentials, molecular dynamics simulations, and data analysis, S Roy and A Prakash and S Sandfeld, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065009 (2022). (DOI: 10.1088/1361-651X/ac8172) (abstract)
Size effects in stress propagation and dynamics of dislocations: Fe-Ni- Cr steel, Z Koziol, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065010 (2022). (DOI: 10.1088/1361-651X/ac83de) (abstract)
Influence of the interatomic repulsive hardness on the microstructure and dynamics of CuZr metallic glasses, XY Cao and MH Sun, JOURNAL OF MOLECULAR MODELING, 28, 265 (2022). (DOI: 10.1007/s00894-022-05269-7) (abstract)
Investigation on mechanism of ultraprecision three-body polishing of single-crystal silicon carbide with voids by molecular dynamics simulation, HF Dai and WL Wu and W Fan and H Du, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 815 (2022). (DOI: 10.1007/s00339-022-05950-x) (abstract)
Determination of effect of hydrogen on strength of aluminum by MD simulation, A Tigli and H Sahin and KC Dizdar and D Dispinar, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 822 (2022). (DOI: 10.1007/s00339-022-05981-4) (abstract)
Embedding functions for Pt and Pd: recalculation and verification on properties of bulk phases, Pt, Pd, and Pt-Pd nanoparticles, VM Samsonov and AA Romanov and AY Kartoshkin and IV Talyzin and VV Puytov, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 826 (2022). (DOI: 10.1007/s00339-022-05922-1) (abstract)
From normal to anomalous diffusion of water molecules in narrow carbon nanotubes with defects, gases, and salts, YJ Wang and JG Chen, EPL, 139, 51002 (2022). (DOI: 10.1209/0295-5075/ac86f2) (abstract)
Ordered domains in sheared dense suspensions: The link to viscosity and the disruptive effect of friction, A Goyal and E Del Gado and SZ Jones and NS Martys, JOURNAL OF RHEOLOGY, 66, 1055-1065 (2022). (DOI: 10.1122/8.0000453) (abstract)
Phase behaviors of ionic liquids attributed to the dual ionic and organic nature, CY Tang and YT Wang, COMMUNICATIONS IN THEORETICAL PHYSICS, 74, 097601 (2022). (DOI: 10.1088/1572-9494/ac7e2a) (abstract)
Training data selection for accuracy and transferability of interatomic potentials, DMD Zapiain and MA Wood and N Lubbers and CZ Pereyra and AP Thompson and D Perez, NPJ COMPUTATIONAL MATERIALS, 8, 189 (2022). (DOI: 10.1038/s41524-022-00872-x) (abstract)
Coefficient of restitution of sub-10 nm silver nanoparticles on an adhesive surface under repulsive and sticky conditions, M Khodabakhshi and JZ Wen and ZC Tan, EUROPEAN PHYSICAL JOURNAL D, 76, 156 (2022). (DOI: 10.1140/epjd/s10053-022-00483-7) (abstract)
Design of acrylamide-based thermoresponsive copolymer with potential capability for physical network formation in water: a molecular dynamics study, S Rasouli and MR Moghbeli and SM Hashemianzadeh, MATERIALS RESEARCH EXPRESS, 9, 095302 (2022). (DOI: 10.1088/2053-1591/ac8d4e) (abstract)
Effect of spatial heterogeneity on level of rejuvenation in Ni80P20 metallic glass, TC Chen and MKM Nasution and AH Jabbar and SJ Shoja and WA Siswanto and SH Pranoto and D Bokov and R Magizov and YF Mustafa and A Surendar and R Zalilov and A Sviderskiy and A Vorobeva and D Vorobyev and A Alkhayyat, CHINESE PHYSICS B, 31, 096401 (2022). (DOI: 10.1088/1674-1056/ac615e) (abstract)
Controlled Formation of Conduction Channels in Memristive Devices Observed by X-ray Multimodal Imaging, HJ Liu and YQ Dong and M Galib and ZH Cai and L Stan and L Zhang and A Suwardi and J Wu and J Cao and CKI Tan and SKRS Sankaranarayanan and B Narayanan and H Zhou and DD Fong, ADVANCED MATERIALS, 34, 2203209 (2022). (DOI: 10.1002/adma.202203209) (abstract)
A Multistage Analysis of Asphalt Binder Nanocrack Generation and Self- Healing Behavior Based on Molecular Dynamics, HP Xu and WY Xu and XW Zheng and K Cao, POLYMERS, 14, 3581 (2022). (DOI: 10.3390/polym14173581) (abstract)
Molecular Dynamics Simulations of the Interactions between a Hydrolyzed Polyacrylamide with the Face and Edge Surfaces of Molybdenite, L Echeverry-Vargas and D Estrada and L Gutierrez, POLYMERS, 14, 3680 (2022). (DOI: 10.3390/polym14173680) (abstract)
Quasi-water layer sandwiched between hexagonal ice and wall and its influences on the ice tensile stress, QQ Sun and DD Xiao and WQ Zhang and XR Mao, NANOSCALE, 14, 13324-13333 (2022). (DOI: 10.1039/d2nr02042d) (abstract)
Tackling Structural Complexity in Li2S-P2S5 Solid-State Electrolytes Using Machine Learning Potentials, CG Staacke and T Huss and JT Margraf and K Reuter and C Scheurer, NANOMATERIALS, 12, 2950 (2022). (DOI: 10.3390/nano12172950) (abstract)
Thermodynamics of pi-pi Interactions of Benzene and Phenol in Water, D Paik and H Lee and H Kim and JM Choi, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 9811 (2022). (DOI: 10.3390/ijms23179811) (abstract)
Modeling approaches for atmospheric ion-dipole collisions: all-atom trajectory simulations and central field methods, I Neefjes and R Halonen and H Vehkamaki and B Reischl, ATMOSPHERIC CHEMISTRY AND PHYSICS, 22, 11155-11172 (2022). (DOI: 10.5194/acp-22-11155-2022) (abstract)
Effects of Number of Atoms and Doping Concentration on the Structure, Phase Transition, and Crystallization Process of Fe1-x-yNixCoy Alloy: A Molecular Dynamic Study, DN Trong and VC Long and S Talu, APPLIED SCIENCES-BASEL, 12, 8473 (2022). (DOI: 10.3390/app12178473) (abstract)
Exploiting Nanoscale Complexion in LATP Solid-State Electrolyte via Interfacial Mg2+ Doping, S Stegmaier and K Reuter and C Scheurer, NANOMATERIALS, 12, 2912 (2022). (DOI: 10.3390/nano12172912) (abstract)
Partition Constant of Binary Mixtures for the Equilibrium between a Bulk and a Confined Phase, HA Cortes and DA Scherlis and MH Factorovich, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c03532) (abstract)
Hydrodynamic effects on the liquid-hexatic transition of active colloids, G Negro and CB Caporusso and P Digregorio and G Gonnella and A Lamura and A Suma, EUROPEAN PHYSICAL JOURNAL E, 45, 75 (2022). (DOI: 10.1140/epje/s10189-022-00230-1) (abstract)
Coordination polymer design for fast proton conduction: Hybrid atomistic approach based on kinetic Monte Carlo and molecular dynamics methods, AM Iskandarov and T Tada, MATERIALS & DESIGN, 222, 111094 (2022). (DOI: 10.1016/j.matdes.2022.111094) (abstract)
Manipulating the crack path through the surface functional groups of MXenes, Y Chen and SJ Tang and X Yan, NANOSCALE, 14, 14169-14177 (2022). (DOI: 10.1039/d2nr02235d) (abstract)
Cooperative freezing of the L12 ordered domains at the critical cooling temperature of Ni3Fe alloy, A Mangla and G Deo and PA Apte, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2022, 093204 (2022). (DOI: 10.1088/1742-5468/ac8c89) (abstract)
Work and Thermal Fluctuations in Crystal Indentation under Deterministic and Stochastic Thermostats: The Role of System-Bath Coupling, J Varillas and L Rondoni, ENTROPY, 24, 1309 (2022). (DOI: 10.3390/e24091309) (abstract)
A Study of the Critical Velocity of the Droplet Transition from the Cassie to Wenzel State on the Symmetric Pillared Surface, ZL Wu and YQ Li and SH Cui and X Li and ZH Zhou and XB Tian, SYMMETRY-BASEL, 14, 1891 (2022). (DOI: 10.3390/sym14091891) (abstract)
Mesoscale Modeling of Phase Separation Controlled by Hydrosilylation in Polyhydromethylsiloxane (PHMS)-Containing Blends, Y Xiong and CK Choudhury and V Palkar and R Wunderlich and RK Bordia and O Kuksenok, NANOMATERIALS, 12, 3117 (2022). (DOI: 10.3390/nano12183117) (abstract)
Memristive Switching and Density-Functional Theory Calculations in Double Nitride Insulating Layers, SA Khan and F Hussain and D Chung and MK Rahmani and M Ismail and C Mahata and Y Abbas and H Abbas and C Choi and AN Mikhaylov and SA Shchanikov and BD Yang and S Kim, MICROMACHINES, 13, 1498 (2022). (DOI: 10.3390/mi13091498) (abstract)
Grain Boundary Migration as a Self-Healing Mechanism of Tungsten at High Temperature, RX Zheng and LQ Yang and L Zhang, METALS, 12, 1491 (2022). (DOI: 10.3390/met12091491) (abstract)
Evolution of Symmetrical Grain Boundaries under External Strain in Iron Investigated by Molecular Dynamics Method, WX Ma and YB Dong and MS Yu and ZQ Wang and Y Liu and N Gao and LM Dong and XL Wang, METALS, 12, 1448 (2022). (DOI: 10.3390/met12091448) (abstract)
Atomic Diffusion and Crystal Structure Evolution at the Fe-Ti Interface: Molecular Dynamics Simulations, GJ Xiang and X Luo and TX Cao and AK Zhang and H Yu, MATERIALS, 15, 6302 (2022). (DOI: 10.3390/ma15186302) (abstract)
Interfacial Forces in Free-Standing Layers of Melted Polyethylene, from Critical to Nanoscopic Thicknesses, FI Ramirez-Zavaleta and VM Torres- Dominguez and G Viramontes-Gamboa and JL Rivera, POLYMERS, 14, 3865 (2022). (DOI: 10.3390/polym14183865) (abstract)
Molecular Dynamics and Experimental Investigation on the Interfacial Binding Mechanism in the Fe/Cu1-x-Ni-x Bimetallic Interface, GW Zhang and MJ Wang and H Yu and H Xu and A Wan, NANOMATERIALS, 12, 3245 (2022). (DOI: 10.3390/nano12183245) (abstract)
Molecular Dynamics Simulations on Effect of Surface Roughness of Amorphous Substrate on Nucleation in Liquid Al, H Men and ZY Fan, METALS, 12, 1529 (2022). (DOI: 10.3390/met12091529) (abstract)
Deformation Behavior of Two-Phase Gradient Nanograined Fe95Ni5 Alloys under Different Types of Loading, A Korchuganov and D Kryzhevich and K Zolnikov, METALS, 12, 1492 (2022). (DOI: 10.3390/met12091492) (abstract)
Influence of Chromium Atoms on the Shear-Coupled Motion of 110 Symmetric Tilt Grain Boundary in alpha-Iron: Atomic Simulation, ZW Bai and XH Yan and J Yin and HY Hou, METALS, 12, 1451 (2022). (DOI: 10.3390/met12091451) (abstract)
Hydrogen-Induced Dislocation Nucleation and Plastic Deformation of < 001 > and < 1(1)over-bar0 > Grain Boundaries in Nickel, JQ Li and ZY Wu and L Teng and GY Deng and R Wang and C Lu and WD Li and X Huang and Y Liu, MATERIALS, 15, 6503 (2022). (DOI: 10.3390/ma15186503) (abstract)
Dissolution of beta-C2S Cement Clinker: Part 1 Molecular Dynamics (MD) Approach for Different Crystal Facets, KMS Uddin and M Izadifar and N Ukrainczyk and E Koenders and B Middendorf, MATERIALS, 15, 6388 (2022). (DOI: 10.3390/ma15186388) (abstract)
Modelling the impact of argon atoms on a tungsten surface, S Shermukhamedov and M Probst, EUROPEAN PHYSICAL JOURNAL D, 76, 169 (2022). (DOI: 10.1140/epjd/s10053-022-00495-3) (abstract)
An analytical method to quantify the statistics of energy landscapes in random solid solutions, R Jagatramka and C Wang and M Daly, COMPUTATIONAL MATERIALS SCIENCE, 214, 111763 (2022). (DOI: 10.1016/j.commatsci.2022.111763) (abstract)
Enhanced oxygen transport in ionomer films on platinum electrodes via a local electric field, YW Zhang and LH Fan and JQ Wang and H Deng and WY Shi and Q Du and ZJ Hou and K Jiao, JOURNAL OF MATERIALS CHEMISTRY A, 10, 21102-21111 (2022). (DOI: 10.1039/d2ta05667d) (abstract)
Association of atomic clusters and free volume with the viscosity of Fe-C melts, SC Gao and KX Jiao and JL Zhang and XY Fan and YB Zong, CHEMICAL PHYSICS LETTERS, 806, 139983 (2022). (DOI: 10.1016/j.cplett.2022.139983) (abstract)
CHARMM-GUI high-throughput simulator for efficient evaluation of protein-ligand interactions with different force fields, H Guterres and SJ Park and H Zhang and T Perone and J Kim and W Im, PROTEIN SCIENCE, 31, e4413 (2022). (DOI: 10.1002/pro.4413) (abstract)
Insights into carbon monoxide oxidation in supercritical H2O/CO2 mixtures using reactive molecular dynamics simulations, MJ Fan and YJ Lu, JOURNAL OF SUPERCRITICAL FLUIDS, 189, 105727 (2022). (DOI: 10.1016/j.supflu.2022.105727) (abstract)
Atomic Research on the Diffusion Behavior, Mechanical Properties and Fracture Mechanism of Fe/Cu Solid-Liquid Interface, HY Zheng and JW Sun and N Guo and MJ Wang, COATINGS, 12, 1299 (2022). (DOI: 10.3390/coatings12091299) (abstract)
Applications of Molecular Dynamics Simulation in Protein Study, S Sinha and B Tam and S Wang, MEMBRANES, 12, 844 (2022). (DOI: 10.3390/membranes12090844) (abstract)
Mechanical Properties and Deformation Behavior of Superhard Lightweight Nanocrystalline Ceramics, B Jeong and S Lahkar and Q An and KM Reddy, NANOMATERIALS, 12, 3228 (2022). (DOI: 10.3390/nano12183228) (abstract)
Molecular Dynamics Simulation of Fe-Based Metal Powder Oxidation during Laser Powder Bed Fusion, Y Wang and XL Zhou, MATERIALS, 15, 6394 (2022). (DOI: 10.3390/ma15186394) (abstract)
Diffusio-osmosis of oil-CO2 mixture in inorganic nanopores, HW Zhang and D Moh and SH Wang and R Qiao, PHYSICS OF FLUIDS, 34, 092017 (2022). (DOI: 10.1063/5.0110741) (abstract)
Two-step annealing induced structural rejuvenation: A cause for memory effect in metallic glasses, KK Qiu and XD Wang and TD Xu and QP Cao and SQ Ding and DX Zhang and KA Beyer and JZ Jiang, MATERIALS TODAY PHYSICS, 27, 100824 (2022). (DOI: 10.1016/j.mtphys.2022.100824) (abstract)
Study of the inter-diffusion characteristics and cracking resistance of virgin-aged asphalt binders using molecular dynamics simulation, BY Cui and H Wang and XY Gu and DL Hu, CONSTRUCTION AND BUILDING MATERIALS, 351, 128968 (2022). (DOI: 10.1016/j.conbuildmat.2022.128968) (abstract)
High temperature stability and transport characteristics of hydrogen in alumina via multiscale computation, A Sundar and JG Yu and L Qi and MN Cinbiz, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 32345-32357 (2022). (DOI: 10.1016/j.ijhydene.2022.07.123) (abstract)
Local structure analysis of disordered materials via contrast variation in scanning transmission electron microscopy, K Kimoto and M Shiga and S Kohara and J Kikkawa and O Cretu and Y Onodera and K Ishizuka, AIP ADVANCES, 12, 095219 (2022). (DOI: 10.1063/5.0104798) (abstract)
Supercritical transition mechanism of immiscible ethanol/hexadecane droplets, ZY Wang and WH Zhao and L Zhou and GQ Shu and HQ Wei, PHYSICS OF FLUIDS, 34, 092013 (2022). (DOI: 10.1063/5.0109638) (abstract)
Growth Mechanism of Ni-graphene Composite Coating on Mild Steel: A Combined Experimental and Molecular Dynamics Study, RY Zhang and X Xing and JG Liu and G Cui and ZL Li, INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE, 17, 220939 (2022). (DOI: 10.20964/2022.09.40) (abstract)
Lubrication of rough copper with few-layer graphene, JJ Bian and L Nicola, TRIBOLOGY INTERNATIONAL, 173, 107621 (2022). (DOI: 10.1016/j.triboint.2022.107621) (abstract)
Molecular simulations for improved process modeling of an acid gas removal unit, M Yiannourakou and X Rozanska and B Minisini and F de Meyer, FLUID PHASE EQUILIBRIA, 560, 113478 (2022). (DOI: 10.1016/j.fluid.2022.113478) (abstract)
Efficient Flexible Boundary Conditions for Long Dislocations, M Hodapp, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 32, 671-714 (2022). (DOI: 10.4208/cicp.OA-2021-0157) (abstract)
Structural lubricity of physisorbed gold clusters on graphite and its breakdown: Role of boundary conditions and contact lines, HY Gao and MH Muser, FRONTIERS IN CHEMISTRY, 10, 935008 (2022). (DOI: 10.3389/fchem.2022.935008) (abstract)
A computational study on the mechanical properties of Pentahexoctite single-layer: Combining DFT and classical molecular dynamics simulations, WHS Brandao and AL Aguiar and LA Ribeiro and DS Galvao and JM De Sousa, CHEMICAL PHYSICS, 563, 111686 (2022). (DOI: 10.1016/j.chemphys.2022.111686) (abstract)
A combined QTAIM, DFT and molecular dynamics study on the nanoscale dynamical and structural organization of imidazolium-based dicationic ionic liquids, ZO Memar and M Moosavi, JOURNAL OF MOLECULAR LIQUIDS, 365, 120186 (2022). (DOI: 10.1016/j.molliq.2022.120186) (abstract)
Significance of Antisolvents on Solvation Structures Enhancing Interfacial Chemistry in Localized High-Concentration Electrolytes, YZ Wu and AP Wang and Q Hu and HM Liang and H Xu and L Wang and XM He, ACS CENTRAL SCIENCE (2022). (DOI: 10.1021/acscentsci.2c00791) (abstract)
Systematics of vibrational properties of Au nanoparticles: a molecular dynamics approach, DS Bertoldi and AF Guillermet, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 21833-21840 (2022). (DOI: 10.1039/d2cp02486a) (abstract)
Intrinsic Zn Vacancies-Induced Wavelike Tunneling of Phonons and Ultralow Lattice Thermal Conductivity in Zintl Phase Sr2ZnSb2, C Wang and Q Wang and Q Zhang and C Chen and Y Chen, CHEMISTRY OF MATERIALS, 34, 7837-7844 (2022). (DOI: 10.1021/acs.chemmater.2c01430) (abstract)
Effect of interfacial vibrational coupling on surface wettability and water transport, Y Noh and NR Aluru, PHYSICAL REVIEW E, 106, 025106 (2022). (DOI: 10.1103/PhysRevE.106.025106) (abstract)
Molecular dynamics study of the penetration resistance of graphene woven fabrics membrane impacted by nanoparticles, N Mousavi and J Davoodi, COMPUTATIONAL MATERIALS SCIENCE, 214, 111766 (2022). (DOI: 10.1016/j.commatsci.2022.111766) (abstract)
Chemical ordering effect on the radiation resistance of a CoNiCrFeMn high-entropy alloy, YE Li and JP Du and PJ Yu and R Li and S Shinzato and P Qing and S Ogata, COMPUTATIONAL MATERIALS SCIENCE, 214, 111764 (2022). (DOI: 10.1016/j.commatsci.2022.111764) (abstract)
The strain-dependent interfacial thermal resistance at graphene-silicon interface under various deformation conditions, C Li and J Wang and YH Sheng and LA Yang and Y Su, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 198, 123383 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123383) (abstract)
The grain growth and grain boundary migrations during solid-phase sintering of Fe2O3: Experiments and simulations, Q Cheng and YZ Wang and JL Zhang and AN Conejo and ZJ Liu, CHEMICAL ENGINEERING SCIENCE, 262, 118038 (2022). (DOI: 10.1016/j.ces.2022.118038) (abstract)
Unraveling the temperature-dependent plastic deformation mechanisms of polycrystalline Ta implants through numerical analysis of grain boundary dynamics, A Kardani and A Montazeri and HM Urbassek, JOURNAL OF MATERIALS SCIENCE, 57, 16490-16506 (2022). (DOI: 10.1007/s10853-022-07637-3) (abstract)
Vapor Condensation on Bioinspired Hierarchical Nanostructured Surfaces with Hybrid Wettabilities, XB Dai and M Wang and JZ Zhang and GM Xin and XY Wang, LANGMUIR, 38, 11099-11108 (2022). (DOI: 10.1021/acs.langmuir.2c01796) (abstract)
Stabilizing the Unstable: Chromium Coating on NiMo Electrode for Enhanced Stability in Intermittent Water Electrolysis, LY Peng and J Min and A Bendavid and DW Chu and XY Lu and R Amal and ZJ Han, ACS APPLIED MATERIALS & INTERFACES, 14, 40822-40833 (2022). (DOI: 10.1021/acsami.2c09004) (abstract)
Heterostrain-enabled ultrahigh electrostrain in lead-free piezoelectric, W Feng and BC Luo and SS Bian and EK Tian and ZL Zhang and A Kursumovic and JL MacManus-Driscoll and XH Wang and LT Li, NATURE COMMUNICATIONS, 13, 5086 (2022). (DOI: 10.1038/s41467-022-32825-9) (abstract)
Evaluating the performance of ReaxFF potentials for sp(2) carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential, ZG Fthenakis and ID Petsalakis and V Tozzini and NN Lathiotakis, FRONTIERS IN CHEMISTRY, 10, 951261 (2022). (DOI: 10.3389/fchem.2022.951261) (abstract)
Atomic insights into effects of temperature and grain diameter on the micro-deformation mechanism, mechanical properties and sluggish diffusion of nanocrystalline high-entropy alloys, J Jiang and WF Sun and N Luo, MATERIALS TODAY COMMUNICATIONS, 33, 104224 (2022). (DOI: 10.1016/j.mtcomm.2022.104224) (abstract)
High interfacial resistances of CH4 and CO2 transport through Metal- Organic framework 5 (MOF-5), JS Song and L Liu and Y Hong, SEPARATION AND PURIFICATION TECHNOLOGY, 301, 121895 (2022). (DOI: 10.1016/j.seppur.2022.121895) (abstract)
Deformation mechanisms and mechanical properties of nanocrystalline CuxNi100- x alloys during indentation using molecular dynamics, TN Vu and V Pham and TH Fang, MATERIALS TODAY COMMUNICATIONS, 33, 104282 (2022). (DOI: 10.1016/j.mtcomm.2022.104282) (abstract)
Modelling of track formation in nanocrystalline inclusions in Si3N4, RA Rymzhanov and AE Volkov and A Zhalmagambetova and A Zhumazhanova and V Skuratov and AK Dauletbekova and AT Akilbekov, JOURNAL OF APPLIED PHYSICS, 132, 085903 (2022). (DOI: 10.1063/5.0098432) (abstract)
Local collective dynamics at equilibrium BCC crystal-melt interfaces, X Zhang and WL Lu and Z Liang and YS Wang and ST Lv and HT Liang and BB Laird and Y Yang, JOURNAL OF CHEMICAL PHYSICS, 157, 084709 (2022). (DOI: 10.1063/5.0101348) (abstract)
Deep learning-based quasi-continuum theory for structure of confined fluids, HY Wu and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 157, 084121 (2022). (DOI: 10.1063/5.0096481) (abstract)
Carbonaceous soot dispersion characteristic and mechanism in lubricant with effect of dispersants by molecular dynamics simulation and experimental studies, JQ Shi and XB Yi and JY Wang and G Jin and Y Lu and HX Wu and XL Fan, CARBON, 200, 253-263 (2022). (DOI: 10.1016/j.carbon.2022.08.043) (abstract)
Partial disordering and homogeneous melting in multicomponent systems, GY Zhang and X Fan and Q Zhang and QK Li and Y Wu and M Li, ACTA MATERIALIA, 239, 118281 (2022). (DOI: 10.1016/j.actamat.2022.118281) (abstract)
Molecular dynamics of preferential adsorption in mixed alkali-halide electrolytes at graphene electrodes, J Dockal and M Lisal and F Moucka, JOURNAL OF CHEMICAL PHYSICS, 157, 084704 (2022). (DOI: 10.1063/5.0097425) (abstract)
A theoretical insight into phonon heat transport in graphene/biphenylene superlattice nanoribbons: a molecular dynamic study, O Farzadian and MZ Dehaghani and KV Kostas and AH Mashhadzadeh and C Spitas, NANOTECHNOLOGY, 33, 355705 (2022). (DOI: 10.1088/1361-6528/ac733e) (abstract)
Chromatin fiber breaks into clutches under tension and crowding, SM Liu and XC Lin and B Zhang, NUCLEIC ACIDS RESEARCH, 50, 9738-9747 (2022). (DOI: 10.1093/nar/gkac725) (abstract)
Unravelling physical origin of the Bauschinger effect in glassy polymers, PP Zhu and J Lin and R Xiao and HF Zhou, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 168, 105046 (2022). (DOI: 10.1016/j.jmps.2022.105046) (abstract)
A theoretical insight into the mechanical properties and phonon thermal conductivity of biphenylene network structure, AH Mashhadzadeh and MZ Dehaghani and F Molaie and S Fooladapanjeh and O Farzadian and C Spitas, COMPUTATIONAL MATERIALS SCIENCE, 214, 111761 (2022). (DOI: 10.1016/j.commatsci.2022.111761) (abstract)
Effect of GO agglomeration on the mechanical properties of graphene oxide and nylon 66 composites and micromechanical analysis, Q Chen and ZX Guo and F Cheng and GB Chai and YC Li and YB Luan and JG Liang, POLYMER COMPOSITES, 43, 8356-8367 (2022). (DOI: 10.1002/pc.27006) (abstract)
Interaction between two polyelectrolytes in monovalent aqueous salt solutions, X Yang and A Scacchi and H Vahid and M Sammalkorpi and T Ala-Nissila, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 21112-21121 (2022). (DOI: 10.1039/d2cp02066a) (abstract)
Size-dependent shape distributions of platinum nanoparticles, RK Ding and IMP Espinosa and D Loevlie and S Azadehranjbar and AJ Baker and G Mpourmpakis and A Martini and TDB Jacobs, NANOSCALE ADVANCES, 4, 3978-3986 (2022). (DOI: 10.1039/d2na00326k) (abstract)
Ultratough Hydrogen-Bond-Bridged Phosphorene Films, ZF Liu and HP Wang and HQ Cao and D Xie and C Li and HJ Yang and WQ Yao and AK Cheetham, ADVANCED MATERIALS, 34, 2203332 (2022). (DOI: 10.1002/adma.202203332) (abstract)
Roles of amorphous and crystalline regions in determining the optical and electronic properties of donor:acceptor systems comprising poly(3-hexylthiophene) embedded with nitrogen/sulfur-doped graphene quantum dots, D Mombru and M Romero and R Faccio and AW Mombru, POLYMER JOURNAL, 54, 1465-1476 (2022). (DOI: 10.1038/s41428-022-00694-0) (abstract)
A Deep Neural Network Interface Potential for Li-Cu Systems, GM Lai and JY Jiao and C Fang and RQ Zhang and XQ Xu and LY Sheng and Y Jiang and CY Ouyang and JX Zheng, ADVANCED MATERIALS INTERFACES, 9, 2201346 (2022). (DOI: 10.1002/admi.202201346) (abstract)
Tribochemistry of Graphene Oxide/Graphene Confined between Iron Oxide Substrates: Implications for Graphene-Based Lubricants, PJ Wang and FL Duan, ACS APPLIED NANO MATERIALS, 5, 12817-12825 (2022). (DOI: 10.1021/acsanm.2c02697) (abstract)
Why trans and not cis? - Molecular dynamics and DFT study on selective separation of dihaloethene isomers using perethylated pillar5arene, AS Priscilla and S Peters and C Ebenezer and E Varathan and RV Solomon, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 21812-21821 (2022). (DOI: 10.1039/d2cp02367a) (abstract)
A comprehensive picture of roughness evolution in organic crystalline growth: the role of molecular aspect ratio, JT Dull and XY Chen and HM Johnson and MC Otani and F Schreiber and P Clancy and BP Rand, MATERIALS HORIZONS, 9 (2022). (DOI: 10.1039/d2mh00854h) (abstract)
Simulations of graphite boronization: A molecular dynamics study of amorphization resulting from bombardment, A Rau and S Jubin and JR Vella and ID Kaganovich, FRONTIERS IN PHYSICS, 10, 933494 (2022). (DOI: 10.3389/fphy.2022.933494) (abstract)
Leveraging Theory for Enhanced Machine Learning, DJ Audus and A McDannald and B DeCost, ACS MACRO LETTERS (2022). (DOI: 10.1021/acsmacrolett.2c00369) (abstract)
Linking inherent anisotropy with liquefaction phenomena of granular materials by means of DEM analysis, M Otsubo and S Chitravel and R Kuwano and KJ Hanley and H Kyokawa and J Koseki, SOILS AND FOUNDATIONS, 62, 101202 (2022). (DOI: 10.1016/j.sandf.2022.101202) (abstract)
Highly-selective MOF-303 membrane for alcohol dehydration, JY Lai and TY Wang and CL Zou and JJ Chen and LC Lin and DY Kang, JOURNAL OF MEMBRANE SCIENCE, 661, 120879 (2022). (DOI: 10.1016/j.memsci.2022.120879) (abstract)
Temperature Effects in Flexible Adsorption Processes for Amorphous Microporous Polymers, WJ Morgan and DM Anstine and CM Colina, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6354-6365 (2022). (DOI: 10.1021/acs.jpcb.2c04543) (abstract)
Impact of Polydopamine Nanoparticle Surface Pattern and Roughness on Interactions with Poly(ethylene glycol) in Aqueous Solution: A Multiscale Modeling and Simulation Study, U Kapoor and A Jayaraman, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6301-6313 (2022). (DOI: 10.1021/acs.jpcb.2c03151) (abstract)
Computational Modeling of Molecular Mechanics for the Experimentally Inclined, AT Kleinschmidt and AX Chen and TA Pascal and DJ Lipomi, CHEMISTRY OF MATERIALS, 34, 7620-7634 (2022). (DOI: 10.1021/acs.chemmater.2c00292) (abstract)
Graphene Oxide-Induced Substantial Strengthening of High-Entropy Alloy Revealed by Micropillar Compression and Molecular Dynamics Simulation, W Zhang and HC Xie and ZC Ma and HW Zhao and LQ Ren, RESEARCH, 2022, 9839403 (2022). (DOI: 10.34133/2022/9839403) (abstract)
Shining (Infrared) Light on the Hofmeister Series: Driving Forces for Changes in the Water Vibrational Spectra in Alkali-Halide Salt Solutions, AK Borkowski and WH Thompson, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6700-6712 (2022). (DOI: 10.1021/acs.jpcb.2c03957) (abstract)
Coarse-Graining of Imaginary Time Feynman Path Integrals: Inclusion of Intramolecular Interactions and Bottom-up Force-Matching, WH Ryu and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 6004-6019 (2022). (DOI: 10.1021/acs.jpca.2c04349) (abstract)
Measuring Local Atomic Structure Variations through the Depth of Ultrathin (< 20 nm) ALD Aluminum Oxide: Implications for Lithium-Ion Batteries, NC Paranamana and R Gettler and H Koenig and S Montgomery- Smith and XQ He and MJ Young, ACS APPLIED NANO MATERIALS, 5, 12582-12591 (2022). (DOI: 10.1021/acsanm.2c02312) (abstract)
Plasma-assisted self-assembled monolayers for reducing thermal resistance across graphite films/polymer interfaces, YX Zhang and T Liang and ZQ Ye and S Gao and M Han and XL Zeng and P Zhang, COMPOSITES SCIENCE AND TECHNOLOGY, 229, 109690 (2022). (DOI: 10.1016/j.compscitech.2022.109690) (abstract)
Manipulating the percolated network of nanorods in polymer matrix by adding non-conductive nanospheres: A molecular dynamics simulation, HY Wu and RB Ma and YM Wang and XY Zhao and LQ Zhang and YY Gao, COMPOSITES SCIENCE AND TECHNOLOGY, 229, 109694 (2022). (DOI: 10.1016/j.compscitech.2022.109694) (abstract)
Dynamic and kinetic properties of point defects in gamma U-10Mo: a molecular dynamics study, A Ullah and QY Wang and YS Song, RADIATION EFFECTS AND DEFECTS IN SOLIDS (2022). (DOI: 10.1080/10420150.2022.2113079) (abstract)
Physical Insight into the Conditions Required in the Solid-Phase Molecular Self-Assembly of SDS Revealed by Coarse-Grained Molecular Dynamics Simulation, XY Dou and HJ Jin and TY Wu and JB Huang and B Zhang and ZR Liu and T Chen and Y Yan, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6345-6353 (2022). (DOI: 10.1021/acs.jpcb.2c04421) (abstract)
Effect of anisotropy on the formation of active particle films, TC Rebocho and M Tasinkevych and CS Dias, PHYSICAL REVIEW E, 106, 024609 (2022). (DOI: 10.1103/PhysRevE.106.024609) (abstract)
Geometrically necessary dislocation fingerprints of dislocation loop absorption at grain boundaries, LM Woryk and SC He and EM Hopkins and CY Hung and J Han and DJ Srolovitz and J Marian and ML Taheri, PHYSICAL REVIEW MATERIALS, 6, 083804 (2022). (DOI: 10.1103/PhysRevMaterials.6.083804) (abstract)
Rapid water dynamics structures the OH-stretching spectra of solitary water in ionic liquids and dipolar solvents, S Palchowdhury and K Mukherjee and M Maroncelli, JOURNAL OF CHEMICAL PHYSICS, 157, 084502 (2022). (DOI: 10.1063/5.0107348) (abstract)
ELECTRODE: An electrochemistry package for atomistic simulations, LJV Ahrens-Iwers and M Janssen and SR Tee and RH Meissner, JOURNAL OF CHEMICAL PHYSICS, 157, 084801 (2022). (DOI: 10.1063/5.0099239) (abstract)
Computational Design of Extraordinarily Stable Peptide Structures through Side-Chain-Locked Knots, HQ Zhu and FJ Tian and L Sun and YJ Zhu and QY Qiu and L Dai, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 7741-7748 (2022). (DOI: 10.1021/acs.jpclett.2c023857741J) (abstract)
Controlling the Mobility of Ionic Liquids in the Nanopores of MOFs by Adjusting the Pore Size: From Conduction Collapse by Mutual Pore Blocking to Unhindered Ion Transport, ZJ Zhang and MD Liu and C Li and W Wenzel and L Heinke, SMALL, 18, 2200602 (2022). (DOI: 10.1002/smll.202200602) (abstract)
Oriented Thiophene-Extended Benzotrithiophene Covalent Organic Framework Thin Films: Directional Electrical Conductivity, L Frey and JF Pohls and M Hennemann and A Mahringer and S Reuter and T Clark and RT Weitz and DD Medina, ADVANCED FUNCTIONAL MATERIALS, 32, 2205949 (2022). (DOI: 10.1002/adfm.202205949) (abstract)
Role of Charge Content in the Two-Step Deswelling of Poly(N-isopropylacrylamide)-Based Microgels, R Elancheliyan and G Del Monte and E Chauveau and S Sennato and E Zaccarelli and D Truzzolillo, MACROMOLECULES, 55, 7526-7539 (2022). (DOI: 10.1021/acs.macromol.2c00995) (abstract)
Effect of Tethering Anions in Block Copolymer Electrolytes via Molecular Dynamics Simulations, MD Fan and KH Shen and LM Hall, MACROMOLECULES, 55, 7945-7955 (2022). (DOI: 10.1021/acs.macromol.2c01309) (abstract)
Brittle-ductile transition and nano-surface generation in diamond turning of single-crystal germanium, GQ Zhang and JH Han and YB Chen and JP Wang and HT Wang, JOURNAL OF MANUFACTURING PROCESSES, 82, 628-645 (2022). (DOI: 10.1016/j.jmapro.2022.08.028) (abstract)
Diminished Diffusion in the Aged Hydrated Gels of Irradiated Borosilicate Glasses, AM Jan and NMA Krishnan, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04623) (abstract)
Cohesion properties and irradiation tolerance of W-Fe graded interfaces from molecular dynamics simulation, L Chen and Q Wang and L Wang and HR Gong, JOURNAL OF NUCLEAR MATERIALS, 570, 153986 (2022). (DOI: 10.1016/j.jnucmat.2022.153986) (abstract)
Controllable and Gradient Wettability of Bilayer Two-Dimensional Materials Regulated by Interlayer Distance, HF Ye and CG Yin and J Wang and YG Zheng, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c08282) (abstract)
Investigation of fullerene motion on thermally activated gold substrates with different shapes, A Shamloo and MA Bakhtiari and M Tohidloo and S Seifi, SCIENTIFIC REPORTS, 12, 14397 (2022). (DOI: 10.1038/s41598-022-18730-7) (abstract)
Anisotropic thermal transport in twisted bilayer graphene, WX Liu and Y Hong and JC Zhang and YA Yue, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 21722-21728 (2022). (DOI: 10.1039/d2cp01896a) (abstract)
Mechanical behavior and micro-mechanism of carbon nanotube networks under friction, TX Hu and GA Qian and XQ Wu and C Wang, CARBON, 200, 108-115 (2022). (DOI: 10.1016/j.carbon.2022.08.042) (abstract)
Controlled growth of large-area monolayer graphene on Ni (110) facet: Insight from molecular dynamics simulation, SD Chen and QS Bai and HF Wang and YH Dou and WM Guo, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 144, 115465 (2022). (DOI: 10.1016/j.physe.2022.115465) (abstract)
Penetration of linear chains into semiflexible knotted rings in linear- ring blends, FC Guo and JX Wu and ZY Yang and K Li and LX Zhang, POLYMER, 256, 125248 (2022). (DOI: 10.1016/j.polymer.2022.125248) (abstract)
Effect of irradiation defects on the plastic slip of {112} grain boundary: Atomic scale study, N Kvashin and D Terentyev and A Serra and N Anento, COMPUTATIONAL MATERIALS SCIENCE, 214, 111739 (2022). (DOI: 10.1016/j.commatsci.2022.111739) (abstract)
Microstructure evolution of Si nanoparticles during the melting process: Insights from molecular dynamics simulation, TH Gao and Z Zhang and Q Chen and J Huang and LX Li and Q Xie and QQ Xiao and Y Gao and YT Liu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 152, 107038 (2022). (DOI: 10.1016/j.mssp.2022.107038) (abstract)
Energy storage under high-rate compression of single crystal tantalum, JC Stimac and N Bertin and JK Mason and VV Bulatov, ACTA MATERIALIA, 239, 118253 (2022). (DOI: 10.1016/j.actamat.2022.118253) (abstract)
Mechanical properties, failure mechanisms, and scaling laws of bicontinuous nanoporous metallic glasses, C Liu and SY Yuan and J Im and FPJ de Barros and SF Masri and PS Branicio, ACTA MATERIALIA, 239, 118255 (2022). (DOI: 10.1016/j.actamat.2022.118255) (abstract)
Patterns in 2D core-softened systems: From sphere to dumbbell colloids, TPO Nogueira and JR Bordin, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 605, 128048 (2022). (DOI: 10.1016/j.physa.2022.128048) (abstract)
Efficient lattice Green's function method for bounded domain problems, A Gupta and M Hodapp and WA Curtin, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 123, 5854-5883 (2022). (DOI: 10.1002/nme.7091) (abstract)
Critical Percolation Threshold for Solvation-Site Connectivity in Polymer Electrolyte Mixtures br, D Sharon and CT Deng and P Bennington and MA Webb and SN Patel and JJ de Pablo and PF Nealey, MACROMOLECULES, 55, 7212-7221 (2022). (DOI: 10.1021/acs.macromol.2c00988) (abstract)
Numerical simulation of functioning a silicene anode of a lithium-ion battery, AY Galashev, JOURNAL OF COMPUTATIONAL SCIENCE, 64, 101835 (2022). (DOI: 10.1016/j.jocs.2022.101835) (abstract)
Development of a monoethanolamine/n-butanol biphasic solution with tunable phase separation for CO2 absorption via combined experimental and computational study: Role of solvation environment, phase separation mechanism, QL Luo and SM Hong and HX Gao and YY Li and N Wang and GS Hwang and B Yoon and ZW Liang, SEPARATION AND PURIFICATION TECHNOLOGY, 301, 121861 (2022). (DOI: 10.1016/j.seppur.2022.121861) (abstract)
Ultralong mean free path phonons in HKUST-1 and their scattering by water adsorbates, HZ Fan and C Yang and YG Zhou, PHYSICAL REVIEW B, 106, 085417 (2022). (DOI: 10.1103/PhysRevB.106.085417) (abstract)
Metal-organic framework MIL-100(Fe) as a promising sensor for COVID-19 biomarkers detection, N Yodsin and K Sriphumrat and P Mano and K Kongpatpanich and S Namuangruk, MICROPOROUS AND MESOPOROUS MATERIALS, 343, 112187 (2022). (DOI: 10.1016/j.micromeso.2022.112187) (abstract)
Stacking and Twisting of Freestanding Complex Oxide Thin Films, Y Li and C Xiang and FM Chiabrera and S Yun and HW Zhang and DJ Kelly and RT Dahm and CKR Kirchert and TE Le Cozannet and F Trier and DV Christensen and TJ Booth and SB Simonsen and S Kadkhodazadeh and TS Jespersen and N Pryds, ADVANCED MATERIALS, 34, 2203187 (2022). (DOI: 10.1002/adma.202203187) (abstract)
Molecular Simulations of Thermomechanical Properties of Epoxy- Amine Resins, M Orselly and J Devemy and A Bouvet-Marchand and A Dequidt and C Loubat and P Malfreyt, ACS OMEGA, 7, 30040-30050 (2022). (DOI: 10.1021/acsomega.2c03071) (abstract)
Conduction Mechanism in Graphene Oxide Membranes with Varied Water Content: From Proton Hopping Dominant to Ion Diffusion Dominant, L Zhang and Z Liu and CX Yang and VG Sakai and M Tyagi and L Hong, ACS NANO, 16, 13771-13782 (2022). (DOI: 10.1021/acsnano.2c00686) (abstract)
Nanoconfinement matters in humidified CO2 interaction with metal silicates, S Zare and KMS Uddin and A Funk and QRS Miller and MJA Qomi, ENVIRONMENTAL SCIENCE-NANO, 9, 3766-3779 (2022). (DOI: 10.1039/d2en00148a) (abstract)
Atomistic scale behaviors of intergranular crack propagation along twist grain boundary in iron under dynamic loading, ZF Zhao and B Safaei and YF Wang and YW Liu and FL Chu and YG Wei, ENGINEERING FRACTURE MECHANICS, 273, 108731 (2022). (DOI: 10.1016/j.engfracmech.2022.108731) (abstract)
Effectiveness of surface treatment on rubber particles towards compressive strength of rubber concrete: A numerical study on rubber- cement interface, JT Kang and YS Liu and JL Yuan and CP Chen and L Wang and ZC Yu, CONSTRUCTION AND BUILDING MATERIALS, 350, 128820 (2022). (DOI: 10.1016/j.conbuildmat.2022.128820) (abstract)
Subsurface damage minimization of KDP crystals, SY Yang and LC Zhang and ZH Wu, APPLIED SURFACE SCIENCE, 604, 154592 (2022). (DOI: 10.1016/j.apsusc.2022.154592) (abstract)
Hydrogen-enhanced grain boundary vacancy stockpiling causes transgranular to intergranular fracture transition, Y Ding and HY Yu and MC Lin and K Zhao and SB Xiao and A Vinogradov and LJ Qiao and M Ortiz and JY He and ZL Zhang, ACTA MATERIALIA, 239, 118279 (2022). (DOI: 10.1016/j.actamat.2022.118279) (abstract)
SAFARI-A low and hyperthermal energy ion scattering simulation, PR Johnson and CE Sosolik, COMPUTER PHYSICS COMMUNICATIONS, 280, 108479 (2022). (DOI: 10.1016/j.cpc.2022.108479) (abstract)
Study on phonon lifetime in bulk silicon-germanium through observation of acoustic phonon spectra broadening by inelastic x-ray scattering, R Yokogawa and Y Arai and I Yonenaga and M Tomita and SYY Chung and H Uchiyama and T Watanabe and A Ogura, APPLIED PHYSICS LETTERS, 121, 082105 (2022). (DOI: 10.1063/5.0095774) (abstract)
Graphene/biphenylene heterostructure: Interfacial thermal conduction and thermal rectification, K Ren and Y Chen and HS Qin and WL Feng and G Zhang, APPLIED PHYSICS LETTERS, 121, 082203 (2022). (DOI: 10.1063/5.0100391) (abstract)
Structural and electrocatalytic properties of copper clusters: A study via deep learning and first principles, XN Wang and HD Wang and QQ Luo and JL Yang, JOURNAL OF CHEMICAL PHYSICS, 157, 074304 (2022). (DOI: 10.1063/5.0100505) (abstract)
Investigation of membrane fouling phenomenon using molecular dynamics simulations: A review, YQ Ma and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 661, 120874 (2022). (DOI: 10.1016/j.memsci.2022.120874) (abstract)
Studying the effects of hydrogen on dislocation mobility and multiplication in nickel by phase-field method, ZQ Zheng and S Liang and MS Huang and L Zhao and YX Zhu and ZH Li, MECHANICS OF MATERIALS, 173, 104443 (2022). (DOI: 10.1016/j.mechmat.2022.104443) (abstract)
Rapid mechanical property prediction and de novo design of three- dimensional spider webs through graph and GraphPerceiver neural networks, W Lu and ZZ Yang and MJ Buehler, JOURNAL OF APPLIED PHYSICS, 132, 074703 (2022). (DOI: 10.1063/5.0097589) (abstract)
Effects of undercooling on atomic crystallization behaviors and growth mechanisms of pure metals, ZZ Yan and B Xu and FF Wang and JF Li and LT Kong, JOURNAL OF APPLIED PHYSICS, 132, 075301 (2022). (DOI: 10.1063/5.0098537) (abstract)
Effect of amorphous phase on the migration mechanism of basal/prismatic interface in Mg alloys, R Shi and HY Song and L Han, JOURNAL OF APPLIED PHYSICS, 132, 081104 (2022). (DOI: 10.1063/5.0097648) (abstract)
Strain-dependent elastic asymmetry of alkylthiol-coated gold superlattices: An atomistic molecular dynamics study, XP Liu and KZ Xu and Y Ni and P Lu and GF Wang and LH He, JOURNAL OF APPLIED PHYSICS, 132, 075104 (2022). (DOI: 10.1063/5.0091345) (abstract)
Inelastic phonon transport across atomically sharp metal/semiconductor interfaces, QS Li and F Liu and S Hu and HF Song and SS Yang and HL Jiang and T Wang and YK Koh and CY Zhao and FY Kang and JQ Wu and XK Gu and B Sun and XQ Wang, NATURE COMMUNICATIONS, 13, 4901 (2022). (DOI: 10.1038/s41467-022-32600-w) (abstract)
Manipulating the mechanical properties of cis-polyisoprene nanocomposites via molecular dynamics simulation, QH Chen and WH Huang and PW Duan and TK Yue and LQ Zhang and XH Wu and J Liu, POLYMER, 256, 125233 (2022). (DOI: 10.1016/j.polymer.2022.125233) (abstract)
Improving electric field strength of interfacial electric double layer and cycle stability of Li-ion battery via LiCl additive, P Wang and JJ Zhang and F Xu and J Wang and JN Li and Y Shen and CL Li and XC Cui and SY Li, ELECTROCHIMICA ACTA, 429, 141060 (2022). (DOI: 10.1016/j.electacta.2022.141060) (abstract)
Cryogenic thermal cycling rejuvenation in metallic glasses: Structural and mechanical assessment, N Amigo, JOURNAL OF NON-CRYSTALLINE SOLIDS, 596, 121850 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121850) (abstract)
Diffusion and thermo-driven migration of silver, palladium, and ruthenium nanoparticles in cubic SiC matrix using molecular dynamics, Q Wang and N Gui and XX Zhang and XT Yang and JY Tu and SY Jiang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 197, 123359 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123359) (abstract)
Molecular simulation study on CO2 separation performance of GO/ionic liquid membrane, XS Meng and TM Fang and GH Zhou and P Wang and XM Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 197, 123360 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123360) (abstract)
Boron carbide nanopillars under impact loading: Mechanical response and amorphous bands formation mechanism, XM Li and XY Yang and H Mei and LS Liu and S Xu and JY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 214, 111746 (2022). (DOI: 10.1016/j.commatsci.2022.111746) (abstract)
Thermodynamic and mass transport properties of R1234ze(E) and R32 mixtures at the liquid-vapor interface: A molecular dynamics study, SY Cai and XX Li and L Yu and L Zhang and ER Huo, JOURNAL OF MOLECULAR LIQUIDS, 365, 120112 (2022). (DOI: 10.1016/j.molliq.2022.120112) (abstract)
Investigation of the effect of Berkovich and Cube Corner indentations on the mechanical behavior of fused silica using molecular dynamics and finite element simulation, H Liang and S Saber-Samandari and MYPM Yusof and MHM Esfahani and M Shahgholi and M Hekmatifar and R Sabetvand and A Khandan and D Toghraie, CERAMICS INTERNATIONAL, 48, 28781-28789 (2022). (DOI: 10.1016/j.ceramint.2021.12.201) (abstract)
Accurate large-scale simulations of siliceous zeolites by neural network potentials, A Erlebach and P Nachtigall and L Grajciar, NPJ COMPUTATIONAL MATERIALS, 8, 174 (2022). (DOI: 10.1038/s41524-022-00865-w) (abstract)
Atomistic Simulation Informs Interface Engineering of Nanoscale LiCoO2, S Dahl and T Aoki and A Banerjee and BP Uberuaga and RHR Castro, CHEMISTRY OF MATERIALS, 34, 7788-7798 (2022). (DOI: 10.1021/acs.chemmater.2c01246) (abstract)
Solution properties of spherical gold nanoparticles with grafted DNA chains from simulation and theory, F Vargas-Lara and FW Starr and JF Douglas, NANOSCALE ADVANCES, 4, 4144-4161 (2022). (DOI: 10.1039/d2na00377e) (abstract)
A novel method to predict nanofilm morphology on arbitrary- topographical substrate, Y Ma and B Ding and YL Chen and DS Wen, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 232, 107621 (2022). (DOI: 10.1016/j.ijmecsci.2022.107621) (abstract)
Fluctuations and power-law scaling of dry, frictionless granular rheology near the hard-particle limit, AP Santos and I Srivastava and LE Silbert and JB Lechman and GS Grest, PHYSICAL REVIEW FLUIDS, 7, 084303 (2022). (DOI: 10.1103/PhysRevFluids.7.084303) (abstract)
High-order harmonic generation in semiconductors driven at near- and mid-infrared wavelengths, D Freeman and A Kheifets and S Yamada and A Yamada and K Yabana, PHYSICAL REVIEW B, 106, 075202 (2022). (DOI: 10.1103/PhysRevB.106.075202) (abstract)
Transient nature of fast relaxation in metallic glass, L Zella and J Moon and D Keffer and T Egami, ACTA MATERIALIA, 239, 118254 (2022). (DOI: 10.1016/j.actamat.2022.118254) (abstract)
An atomistic study of the thermal and anti-thermal behavior of incoherent twin step migration under an elastic energy driving force, TT He and HX Xie and GB Wei and GH Lu, COMPUTATIONAL MATERIALS SCIENCE, 214, 111748 (2022). (DOI: 10.1016/j.commatsci.2022.111748) (abstract)
Determination of layer charge density in expandable phyllosilicates with alkylammonium ions: A combined experimental and theoretical assessment of the method, B Lanson and P Mignon and M Velde and A Bauer and M Lanson and N Findling and CP del Valle, APPLIED CLAY SCIENCE, 229, 106665 (2022). (DOI: 10.1016/j.clay.2022.106665) (abstract)
Overcoming strength-ductility trade-off in high-entropy alloys by tuning chemical short-range order and grain size, S Guo and S Sui and M Wang and XH Hao and H Chen and CZ Wang and BX Huang and X Lin, INTERMETALLICS, 150, 107693 (2022). (DOI: 10.1016/j.intermet.2022.107693) (abstract)
High-performance piezoelectric composites via beta phase programming, YJ Su and WX Li and XX Cheng and YH Zhou and S Yang and X Zhang and CX Chen and TN Yang and H Pan and GZ Xie and GR Chen and X Zhao and X Xiao and B Li and HL Tai and YD Jiang and LQ Chen and F Li and J Chen, NATURE COMMUNICATIONS, 13, 4867 (2022). (DOI: 10.1038/s41467-022-32518-3) (abstract)
Mechanical and thermal properties of carbon-based low-dimensional materials, AL Eaton and M Fielder and AK Nair, MRS BULLETIN (2022). (DOI: 10.1557/s43577-022-00325-2) (abstract)
Manipulating Conjugated Polymer Backbone Dynamics through Controlled Thermal Cleavage of Alkyl Side Chains, HY Zhao and JJ Shanahan and S Samson and ZF Li and GR Ma and N Prine and LK Galuska and YF Wang and WJ Xia and W You and XD Gu, MACROMOLECULAR RAPID COMMUNICATIONS, 43, 2200533 (2022). (DOI: 10.1002/marc.202200533) (abstract)
Continuum Modeling with Functional Lennard-Jones Parameters for Methane Storage inside Various Carbon Nanostructures, K Stevens and N Thamwattana and T Tran-Duc, ACS OMEGA, 7, 29773-29786 (2022). (DOI: 10.1021/acsomega.2c02485) (abstract)
Phase Volume Fraction-Dependent Strengthening in a Nano- Laminated Dual-Phase High-Entropy Alloy, C Huang and Y Yao and SH Chen, ACS OMEGA, 7, 29675-29683 (2022). (DOI: 10.1021/acsomega.2c02027) (abstract)
FieldPerceiver: Domain agnostic transformer model to predict multiscale physical fields and nonlinear material properties through neural ologs, MJ Buehler, MATERIALS TODAY, 57, 9-25 (2022). (DOI: 10.1016/j.mattod.2022.05.020) (abstract)
JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields, MC Kaymak and A Rahnamoun and KA O'Hearn and ACT van Duin and KMM Jr and HM Aktulga, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00363) (abstract)
Concentration dependent interfacial chemistry of the NaOH(aq): gibbsite interface, W Liu and M Pouvreau and AG Stack and XN Yang and AE Clark, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 20998-21008 (2022). (DOI: 10.1039/d2cp01997c) (abstract)
Functional complexed zincate ions enable dendrite-free long cycle alkaline zinc-based flow batteries, LP Zhi and TY Li and XQ Liu and ZZ Yuan and XF Li, NANO ENERGY, 102, 107697 (2022). (DOI: 10.1016/j.nanoen.2022.107697) (abstract)
A multiscale approach to modeling the frictional behavior of the materials produced by additive manufacturing technologies, A Smolin and E Shilko and A Grigoriev and E Moskvichev and A Fillipov and N Shamarin and A Dmitriev and A Nikonov and E Kolubaev, CONTINUUM MECHANICS AND THERMODYNAMICS (2022). (DOI: 10.1007/s00161-022-01135-2) (abstract)
Solvation Structure, Dynamics, and Charge Transfer Kinetics of Cu2+ and Cu+ in Choline Chloride Ethylene Glycol Electrolytes, Y Zhang and JM Klein and R Akolkar and BE Gurkan and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04798) (abstract)
Stability and distortion of fcc LaH10 with path-integral molecular dynamics, KK Ly and DM Ceperley, PHYSICAL REVIEW B, 106, 054106 (2022). (DOI: 10.1103/PhysRevB.106.054106) (abstract)
Epoxy composite with metal-level thermal conductivity achieved by synergistic effect inspired by lamian noodles, MH Li and LH Li and YP Chen and Y Qin and XZ Wei and XD Kong and ZB Zhang and SY Xiong and H Do and JC Greer and ZB Pan and XX Shui and T Cai and W Dai and K Nishimura and CT Lin and N Jiang and JH Yu, COMPOSITES SCIENCE AND TECHNOLOGY, 228, 109677 (2022). (DOI: 10.1016/j.compscitech.2022.109677) (abstract)
Local Thermodynamic Description of Isothermal Single-Phase Flow in Simple Porous Media, O Galteland and MT Rauter and MS Bratvold and TT Trinh and D Bedeaux and S Kjelstrup, TRANSPORT IN POROUS MEDIA, 145, 153-173 (2022). (DOI: 10.1007/s11242-022-01844-x) (abstract)
Individual cascade annealing in BCC tungsten: effects of size and spatial distributions of defects, LM Wei and CG Zhang and QR Zheng and Z Zeng and YG Li, RSC ADVANCES, 12, 23176-23182 (2022). (DOI: 10.1039/d2ra04138c) (abstract)
Collisions between CO, CO2, H2O and Ar ice nanoparticles compared by molecular dynamics simulation, ML Nietiadi and Y Rosandi and EM Bringa and HM Urbassek, SCIENTIFIC REPORTS, 12, 13858 (2022). (DOI: 10.1038/s41598-022-18039-5) (abstract)
Room temperature bilayer water structures on a rutile TiO2(110) surface: hydrophobic or hydrophilic?, MY Qu and G Huang and XY Liu and XC Nie and CH Qi and HB Wang and J Hu and HP Fang and Y Gao and WT Liu and JS Francisco and CL Wang, CHEMICAL SCIENCE, 13, 10546-10554 (2022). (DOI: 10.1039/d2sc02047e) (abstract)
Molecular dynamics simulations for mechanical properties of the monolayer PtS2 with line defect, X Chang and YY Ji and MM Jia and HC Li, COMPUTATIONAL MATERIALS SCIENCE, 214, 111734 (2022). (DOI: 10.1016/j.commatsci.2022.111734) (abstract)
Towards predictive design of electrolyte solutions by accelerating ab initio simulation with neural networks, JJ Zhang and J Pagotto and TT Duignan, JOURNAL OF MATERIALS CHEMISTRY A, 10, 19560-19571 (2022). (DOI: 10.1039/d2ta02610d) (abstract)
Fluid flow at interfaces driven by thermal gradients, P Anzini and Z Filiberti and A Parola, PHYSICAL REVIEW E, 106, 024116 (2022). (DOI: 10.1103/PhysRevE.106.024116) (abstract)
A novel atomic J-integral concept beyond conventional fracture mechanics, PF Jia and K Huang and HJ Yu and T Shimada and LC Guo and T Kitamura, THEORETICAL AND APPLIED FRACTURE MECHANICS, 121, 103531 (2022). (DOI: 10.1016/j.tafmec.2022.103531) (abstract)
Nano-sized single-asperity friction behavior: Insight from molecular dynamics simulations, WZ Xie and C Liu and GC Huang and DX Jiang and JF Jin, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 96, 104760 (2022). (DOI: 10.1016/j.euromechsol.2022.104760) (abstract)
Homogeneous ice nucleation in an ab initio machine-learning model of water, PM Piaggi and J Weis and AZ Panagiotopoulos and PG Debenedetti and R Car, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2207294119 (2022). (DOI: 10.1073/pnas.2207294119) (abstract)
Understanding of water desalination in two-dimensional porous membrane via molecular dynamics, JX Liu and XH Liu and WQ Tao and Z Li and H Xu, JOURNAL OF MOLECULAR LIQUIDS, 360, 119408 (2022). (DOI: 10.1016/j.molliq.2022.1194080) (abstract)
Atomistic simulation of phonon heat transport across metallic vacuum nanogaps, YY Guo and C Adessi and M Cobian and S Merabia, PHYSICAL REVIEW B, 106, 085403 (2022). (DOI: 10.1103/PhysRevB.106.085403) (abstract)
Molecular dynamics study of nanoscale boiling on double layered porous meshed surfaces with gradient porosity, S Ahmad and SA Khan and HM Ali and XY Huang and JY Zhao, APPLIED NANOSCIENCE, 12, 2997-3006 (2022). (DOI: 10.1007/s13204-022-02568-6) (abstract)
Nanoscale Diamane Spiral Spring for High Mechanical Energy Storage, HF Zhan and B Dong and G Zhang and CF Lu and YT Gu, SMALL, 18, 2203887 (2022). (DOI: 10.1002/smll.202203887) (abstract)
Lamellar Domain Spacing of Symmetric Linear, Ring, and Four-Arm- Star Block Copolymer Blends, T Murashima and T Kawakatsu and K Hagita, MACROMOLECULES, 55, 8021-8031 (2022). (DOI: 10.1021/acs.macromol.2c00500) (abstract)
Janus Nanoparticle and Surfactant Effects on Oil Drop Migration in Water under Shear, TXD Nguyen and S Razavi and DV Papavassiliou, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6314-6323 (2022). (DOI: 10.1021/acs.jpcb.2c03670) (abstract)
Molecular Dynamics Simulation of the Nascent Polyethylene Crystallization in Confined Space: Nucleation and Lamella Orientation, SY Chen and W Chen and Y Ren and JY Sun and JD Wang and YR Yang, MACROMOLECULES, 55, 7368-7379 (2022). (DOI: 10.1021/acs.macromol.2c01098) (abstract)
Strengthening effect of high-entropy alloys endowed by monolayer graphene, HC Xie and ZC Ma and W Zhang and HW Zhao and LQ Ren, MATERIALS TODAY PHYSICS, 27, 100800 (2022). (DOI: 10.1016/j.mtphys.2022.100800) (abstract)
Friction-induced motion evolution of reduced graphene oxide-Al2O3 at contact interface to achieve superior lubrication performance, CL Wang and JL Sun and JQ He and CL Ge, APPLIED SURFACE SCIENCE, 604, 154479 (2022). (DOI: 10.1016/j.apsusc.2022.154479) (abstract)
The origin of jerky dislocation motion in high-entropy alloys, D Utt and S Lee and YL Xing and H Jeong and A Stukowski and SH Oh and G Dehm and K Albe, NATURE COMMUNICATIONS, 13, 4777 (2022). (DOI: 10.1038/s41467-022-32134-1) (abstract)
Bond-order potential for the surface-terminated titanium carbide MXene monolayers Tin+1CnTx (n=1, 2, or 3; T = -O or -F), G Plummer and S Thomas and MA Zaeem and GJ Tucker, PHYSICAL REVIEW B, 106, 054105 (2022). (DOI: 10.1103/PhysRevB.106.054105) (abstract)
Fracture of silicate glasses: Microcavities and correlations between atomic-level properties, Z Zhang and S Ispas and W Kob, PHYSICAL REVIEW MATERIALS, 6, 085601 (2022). (DOI: 10.1103/PhysRevMaterials.6.085601) (abstract)
Statistical perspective on embrittling potency for intergranular fracture, ME Fernandez and R Dingreville and DE Spearot, PHYSICAL REVIEW MATERIALS, 6, 083602 (2022). (DOI: 10.1103/PhysRevMaterials.6.083602) (abstract)
Anomalous bond softening mediated by strain-induced Friedel-like oscillations in a BC2N superlattice, TF Xu and ZR Liu and D Legut and RF Zhang, PHYSICAL REVIEW B, 106, L060101 (2022). (DOI: 10.1103/PhysRevB.106.L060101) (abstract)
Computational Design of Extraordinarily Stable Peptide Structures through Side-Chain-Locked Knots, HQ Zhu and FJ Tian and L Sun and YJ Zhu and QY Qiu and L Dai, JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022). (DOI: 10.1021/acs.jpclett.2c02385) (abstract)
Twin boundary-assisted improvement of radiation resistance of iron: Defect evolution, mechanical properties, and deformation mechanism, LS Wang and SL Yan and M Meng and KM Xue and P Li, JOURNAL OF NUCLEAR MATERIALS, 567, 153818 (2022). (DOI: 10.1016/j.jnucmat.2022.153818) (abstract)
Shock resistance capabilities of nickel crystal containing helium nanobubbles, SS Sharma and A Parashar, JOURNAL OF APPLIED PHYSICS, 132, 065902 (2022). (DOI: 10.1063/5.0099976) (abstract)
Understanding the role of cross-link density in the segmental dynamics and elastic properties of cross-linked thermosets, XR Zheng and YF Guo and JF Douglas and WJ Xia, JOURNAL OF CHEMICAL PHYSICS, 157, 064901 (2022). (DOI: 10.1063/5.0099322) (abstract)
An MD-study on changing the elemental distribution and composition by alloying to control front propagation in Al-Ni multilayers, F Schwarz and R Spolenak, JOURNAL OF APPLIED PHYSICS, 132, 065101 (2022). (DOI: 10.1063/5.0098254) (abstract)
Molecular dynamics study on the role of Ar ions in the sputter deposition of Al thin films, T Gergs and T Mussenbrock and J Trieschmann, JOURNAL OF APPLIED PHYSICS, 132, 063302 (2022). (DOI: 10.1063/5.0098040) (abstract)
Comprehensive theoretical study of the correlation between the energetic and thermal stabilities for the entire set of 1812 C-60 isomers, A Aghajamali and A Karton, JOURNAL OF APPLIED PHYSICS, 132, 064302 (2022). (DOI: 10.1063/5.0100612) (abstract)
Role of defects in the mechanical properties of graphene-copper heterostructures, TT Felix and MR Chavez-Castillo and L Meza-Montes, NANOTECHNOLOGY, 33, 335701 (2022). (DOI: 10.1088/1361-6528/ac6cf9) (abstract)
High accuracy neural network interatomic potential for NiTi shape memory alloy, H Tang and Y Zhang and QJ Li and HW Xu and YC Wang and YZ Wang and J Li, ACTA MATERIALIA, 238, 118217 (2022). (DOI: 10.1016/j.actamat.2022.118217) (abstract)
Is Stokes-Einstein relation valid for the description of intra- diffusivity of hydrogen and oxygen in liquid water?, IN Tsimpanogiannis and OA Moultos, FLUID PHASE EQUILIBRIA, 563, 113568 (2022). (DOI: 10.1016/j.fluid.2022.113568) (abstract)
A molecular dynamics study on the mechanism of heterogeneous bubble nucleation of mixed liquid, L Liu and CZ Sun and YX Li and H Han and JL Zhu and ZX Su, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 138, 106315 (2022). (DOI: 10.1016/j.icheatmasstransfer.2022.106315) (abstract)
Insight into the Camel-to-Bell Transition of Differential Capacitance in Ionic Liquid-Based Supercapacitors, ZD Gan and YL Wang and YM Lu and JY Qin and Y Nie and HY He, CHEMELECTROCHEM, 9, e202200274 (2022). (DOI: 10.1002/celc.202200274) (abstract)
Machine-learning potentials for crystal defects, R Freitas and YF Cao, MRS COMMUNICATIONS, 12, 510-520 (2022). (DOI: 10.1557/s43579-022-00221-5) (abstract)
Enrichment Effects Induced by Non-uniform Wettability Surfaces in the Presence of Non-condensable Gas: A Molecular Dynamics Simulation, WL Qiang and Z Lan and BA Du and WZ Ren and W Xu and RF Wen and XH Ma, LANGMUIR, 38, 10192-10201 (2022). (DOI: 10.1021/acs.langmuir.2c01264) (abstract)
Dynamic response of high-entropy alloys to ballistic impact, YQ Tang and DY Li, SCIENCE ADVANCES, 8, eabp9096 (2022). (DOI: 10.1126/sciadv.abp9096) (abstract)
Molecular Dynamic Simulation of Crude Oil (SARA) Water Flooding Mechanisms under Different Driving Forces in Oleophilic Pore Channels, WG Ma and RL Ma and P Wang, GEOFLUIDS, 2022, 7359440 (2022). (DOI: 10.1155/2022/7359440) (abstract)
Anisotropic tensile mechanics of vertically aligned carbon nanotube reinforced silicon carbide ceramic nanocomposites, LL Miao and LW Yang and CY Wang and GX Zhao and JJ Li and YS Zhao and C Sui and XD He and ZH Xu and C Wang, CARBON, 199, 241-248 (2022). (DOI: 10.1016/j.carbon.2022.07.049) (abstract)
Strength and fracture behaviors of ultralong carbon nanotubes with defects, MX Liu and R Li and J Wang and X Ye and HM Wang and YY Zhang and RF Zhang and XD Li, CARBON, 199, 300-317 (2022). (DOI: 10.1016/j.carbon.2022.08.022) (abstract)
Dynamical Study of Adsorbate-Induced Restructuring Kinetics in Bimetallic Catalysts Using the PdAu(111) Model System, C Zhou and HT Ngan and JS Lim and Z Darbari and A Lewandowski and DJ Stacchiola and B Kozinsky and P Sautet and JA Boscoboinik, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 15132-15142 (2022). (DOI: 10.1021/jacs.2c04871) (abstract)
Ab initio study of shock-compressed copper, M Schoerner and BBL Witte and AD Baczewski and A Cangi and R Redmer, PHYSICAL REVIEW B, 106, 054304 (2022). (DOI: 10.1103/PhysRevB.106.054304) (abstract)
Microscopic Origins of the Viscosity of a Lennard-Jones Liquid, F Rizk and S Gelin and AL Biance and L Joly, PHYSICAL REVIEW LETTERS, 129, 074503 (2022). (DOI: 10.1103/PhysRevLett.129.074503) (abstract)
Critical Scaling of Solid Fragmentation at Quasistatic and Finite Strain Rates, JT Clemmer and MO Robbins, PHYSICAL REVIEW LETTERS, 129, 078002 (2022). (DOI: 10.1103/PhysRevLett.129.078002) (abstract)
ReaxFF simulations on the combustion of Al and n-butanol nanofluid, YX Cheng and Y Zhao and FQ Zhao and SY Xu and XH Ju and CC Ye, FUEL, 330, 125465 (2022). (DOI: 10.1016/j.fuel.2022.125465) (abstract)
Effect of water content and side chain on hydroxide transport in quaternary ammonium functionalized covalent organic frameworks as anion exchange membranes, W Wang and JB Lu and R Sun, APPLIED SURFACE SCIENCE, 604, 154363 (2022). (DOI: 10.1016/j.apsusc.2022.154363) (abstract)
Influence of grain boundary density on the surface energy of nanocrystalline metal thin films, H Ha and S Ko and B Goh and S Muller and RP Baumann and M Leem and SJ Yoo and J Choi and B Hwang, APPLIED SURFACE SCIENCE, 604, 154463 (2022). (DOI: 10.1016/j.apsusc.2022.154463) (abstract)
Simple machine-learned interatomic potentials for complex alloys, J Byggmastar and K Nordlund and F Djurabekova, PHYSICAL REVIEW MATERIALS, 6, 083801 (2022). (DOI: 10.1103/PhysRevMaterials.6.083801) (abstract)
A molecular dynamic approach to a hypothesis on the dynamical behavior of Rosuvastatin on Alzheimer's disease amyloid beta-peptide interactions in the atomic structures, YJ Peng and J Xiang and ZJ Cao and H Wang, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 144, 1-7 (2022). (DOI: 10.1016/j.enganabound.2022.08.010) (abstract)
Morphologies of polymer chains adsorbed on inorganic nanoparticles in a polymer composite as revealed by atomic-resolution electron microscopy, T Miyata and Y Kawagoe and T Okabe and H Jinnai, POLYMER JOURNAL, 54, 1297-1306 (2022). (DOI: 10.1038/s41428-022-00690-4) (abstract)
Thermodynamics of high-pressure ice phases explored with atomistic simulations, A Reinhardt and M Bethkenhagen and F Coppari and M Millot and S Hamel and BQ Cheng, NATURE COMMUNICATIONS, 13, 4707 (2022). (DOI: 10.1038/s41467-022-32374-1) (abstract)
Symmetry Breaking and Anomalous Conductivity in a Double-Moire Superlattice, YH Li and MM Xue and H Fan and CF Gao and Y Shi and Y Liu and K Watanabe and T Tanguchi and Y Zhao and FC Wu and XR Wang and Y Shi and WL Guo and ZH Zhang and ZY Fei and JY Li, NANO LETTERS, 22, 6215-6222 (2022). (DOI: 10.1021/acs.nanolett.2c01710) (abstract)
Structural modeling of ZnFe2O4 systems using Buckingham potentials with static molecular dynamics, OA Restrepo and O Arnache and J Restrepo and CS Becquart and N Mousseau, SOLID STATE COMMUNICATIONS, 354, 114914 (2022). (DOI: 10.1016/j.ssc.2022.114914) (abstract)
Tuning the polymer thermal conductivity through structural modification induced by MoS2 bilayers, MR Gharib-Zahedi and A Koochaki and M Alaghemandi, SOFT MATTER, 18, 6927-6933 (2022). (DOI: 10.1039/d2sm00660j) (abstract)
Nanomechanical-atomistic insights on interface interactions in asphalt mixtures with various chloride ion erosion statuses, ZW Long and LY You and F Xu and XQ Tang and YH Ding and A Khanal and Y Miao, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 628, 891-909 (2022). (DOI: 10.1016/j.jcis.2022.08.014) (abstract)
Physics-informed distribution transformers via molecular dynamics and deep neural networks, DF Cai, JOURNAL OF COMPUTATIONAL PHYSICS, 468, 111511 (2022). (DOI: 10.1016/j.jcp.2022.111511) (abstract)
Post-buckling evolution of compressed thin films adhered to rigid substrates, XB Yuan and B Zhu and YS Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 232, 107616 (2022). (DOI: 10.1016/j.ijmecsci.2022.107616) (abstract)
Data Specifications for Battery Manufacturing Digitalization: Current Status, Challenges, and Opportunities, FM Zanotto and DZ Dominguez and E Ayerbe and I Boyano and C Burmeister and M Duquesnoy and M Eisentraeger and JF Montano and A Gallo-Bueno and L Gold and F Hall and N Kaden and B Muerkens and L Otaegui and Y Reynier and S Stier and M Thomitzek and A Turetskyy and N Vallin and J Wessel and XK Xu and J Abbasov and AA Franco, BATTERIES & SUPERCAPS, 5, e202200224 (2022). (DOI: 10.1002/batt.202200224) (abstract)
On the origin of amorphous nanobridge formation behind the crack tip in an fcc-structured high-entropy alloy: A molecular dynamics simulation study, R Mohammadzadeh and R Namakian, JOURNAL OF MATERIALS RESEARCH, 37, 2803-2814 (2022). (DOI: 10.1557/s43578-022-00671-6) (abstract)
ReaxFF/lg molecular dynamics study on thermolysis mechanism of NTO/HTPB plastic bonded explosive, XF Yuan and SH Zhang and RJ Gou and Y Huang and H Bai and QJ Guo, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1215, 113834 (2022). (DOI: 10.1016/j.comptc.2022.113834) (abstract)
Accurate and Efficient Calculation of the Solution Enthalpy and Diffusivity of Solutes in Liquid Metals Using Machine Learning Potential, J Gil and T Oda, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5568-5576 (2022). (DOI: 10.1021/acs.jctc.2c00270) (abstract)
Curvature-Selective Nanocrystal Surface Ligation Using Sterically- Encumbered Metal- Coordinating Ligands, YF Wang and AA Chen and KP Balto and Y Xie and JS Figueroa and TA Pascal and AR Tao, ACS NANO (2022). (DOI: 10.1021/acsnano.2c04595) (abstract)
Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions, S Jubin and A Rau and Y Barsukov and S Ethier and I Kaganovich, FRONTIERS IN PHYSICS, 10, 908694 (2022). (DOI: 10.3389/fphy.2022.908694) (abstract)
Screening confinement of entanglements: Role of a self-propelling end inducing ballistic chain reptation, XZ Cao and H Merlitz and CX Wu and MG Forest, PHYSICAL REVIEW E, 106, L022501 (2022). (DOI: 10.1103/PhysRevE.106.L022501) (abstract)
Atomistic and coarse-grained simulations reveal increased ice nucleation activity on silver iodide surfaces in slit and wedge geometries, G Roudsari and OH Pakarinen and B Reischl and H Vehkamaki, ATMOSPHERIC CHEMISTRY AND PHYSICS, 22, 10099-10114 (2022). (DOI: 10.5194/acp-22-10099-2022) (abstract)
Determining the threshold displacement energy of magnesium using molecular dynamics simulations, T PITTIE and G KUNWAR and S DAS and J JAIN and KNM ANOOP, BULLETIN OF MATERIALS SCIENCE, 45, 158 (2022). (DOI: 10.1007/s12034-022-02737-x) (abstract)
Revealing Temperature-Dependent Noise Sources in Aluminum Oxide Josephson Junctions Using Topological Analysis, CB Han and HH Sun and CF Hou and SY Wang and JL Xu and Z Shan, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 14297-14304 (2022). (DOI: 10.1021/acs.jpcc.2c04056) (abstract)
Coarse-Grained Molecular Dynamics Simulation of Cobalt Nanoparticle in the n-Octacosane-Water Mixture: The Effect of Water Concentration and Nanoparticle Size, KD Papavasileiou and LD Peristeras and GC Boulougouris and IG Economou, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 13975-13985 (2022). (DOI: 10.1021/acs.jpcc.2c03681) (abstract)
Force-driven active dynamics of thin nanorods in unentangled polymer melts, ST Zhang and JL Wang and T Ge, SOFT MATTER, 18, 6582-6591 (2022). (DOI: 10.1039/d2sm00731b) (abstract)
Multi-scale modeling of folic acid-functionalized TiO2 nanoparticles for active targeting of tumor cells, E Donadoni and P Siani and G Frigerio and C Di Valentin, NANOSCALE, 14, 12099-12116 (2022). (DOI: 10.1039/d2nr02603a) (abstract)
Lattice thermal conductivity of Janus MoSSe and WSSe monolayers, HS Qin and K Ren and GQ Zhang and Y Dai and G Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 20437-20444 (2022). (DOI: 10.1039/d2cp01692c) (abstract)
A molecular dynamics simulation study of the densities and viscosities of 1,2,4-trimethylbenzene and its binary mixture with n-decane, XM Yang and Q Liu and XZ Zhang and C Ji and BY Cao, FLUID PHASE EQUILIBRIA, 562, 113566 (2022). (DOI: 10.1016/j.fluid.2022.113566) (abstract)
Energy renormalization for coarse-graining of thermomechanical behaviors of conjugated polymer, Y Wang and ZF Li and KM Niu and WJ Xia, POLYMER, 256, 125159 (2022). (DOI: 10.1016/j.polymer.2022.125159) (abstract)
Liquid-Liquid Phase Separation and Assembly of Silk-like Proteins is Dependent on the Polymer Length, L Lemetti and A Scacchi and Y Yin and MJ Shen and MB Linder and M Sammalkorpi and AS Aranko, BIOMACROMOLECULES, 23, 3142-3153 (2022). (DOI: 10.1021/acs.biomac.2c00179) (abstract)
Interfacial layers between ion and water detected by terahertz spectroscopy, AK Singh and LC Doan and DML Lou and CY Wen and NQ Vinh, JOURNAL OF CHEMICAL PHYSICS, 157, 054501 (2022). (DOI: 10.1063/5.0095932) (abstract)
Curvature and temperature-dependent thermal interface conductance between nanoscale gold and water, BA Wilson and SO Nielsen and JH Randrianalisoa and ZP Qin, JOURNAL OF CHEMICAL PHYSICS, 157, 054703 (2022). (DOI: 10.1063/5.0090683) (abstract)
Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations, SL Bore and PM Piaggi and R Car and F Paesani, JOURNAL OF CHEMICAL PHYSICS, 157, 054504 (2022). (DOI: 10.1063/5.0097463) (abstract)
Dynamic characterization of shock wave responses of bicontinuous nanoporous amorphous alloys: Microstructure effects, YH Zhang and JF Xu and YQ Hu and SH Ding and WW Wu and R Xia, MECHANICS OF MATERIALS, 173, 104410 (2022). (DOI: 10.1016/j.mechmat.2022.104410) (abstract)
Tribological properties of vanadium oxides investigated with reactive molecular dynamics, M Dasic and I Ponomarev and T Polcar and P Nicolini, TRIBOLOGY INTERNATIONAL, 175, 107795 (2022). (DOI: 10.1016/j.triboint.2022.107795) (abstract)
Primary Phase Selection Related to Liquid Local Structure Within Ti- Al-V Alloy Solidified During Free Fall, B Zhai and Q Wang and J Chang and HP Wang, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 53, 2884-2896 (2022). (DOI: 10.1007/s11663-022-02572-9) (abstract)
Creep and Recovery Behavior of Vitrimers with Fast Bond Exchange Rate, A Perego and F Khabaz, MACROMOLECULAR RAPID COMMUNICATIONS, 2200313 (2022). (DOI: 10.1002/marc.202200313) (abstract)
Revealing hidden defects through stored energy measurements of radiation damage, CA Hirst and F Granberg and B Kombaiah and PH Cao and S Middlemas and RS Kemp and J Li and K Nordlund and MP Short, SCIENCE ADVANCES, 8, eabn2733 (2022). (DOI: 10.1126/sciadv.abn2733) (abstract)
Combining Machine Learning Approaches and Accurate Ab Initio Enhanced Sampling Methods for Prebiotic Chemical Reactions in Solution, T Devergne and T Magrino and F Pietrucci and AM Saitta, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5410-5421 (2022). (DOI: 10.1021/acs.jctc.2c00400) (abstract)
Residual stress in athermal soft disordered solids: insights from microscopic and mesoscale models, VV Vasisht and P Chaudhuri and K Martens, SOFT MATTER, 18, 6426-6436 (2022). (DOI: 10.1039/d2sm00615d) (abstract)
Tailoring structural inhomogeneities in Al90Sm10 metallic glass nanowire via torsional deformation, S Mishra and S Pal, JOURNAL OF NON- CRYSTALLINE SOLIDS, 595, 121830 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121830) (abstract)
Defect structure classification of neutron-irradiated graphite using supervised machine learning, J Kim and G Kim and G Heo and K Chang, NUCLEAR ENGINEERING AND TECHNOLOGY, 54, 2783-2791 (2022). (DOI: 10.1016/j.net.2022.02.021) (abstract)
Computing the Work of Solid-Liquid Adhesion in Systems with Damped Coulomb Interactions via Molecular Dynamics: Approaches and Insights, D Surblys and F Muller-Plathe and T Ohara, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 5506-5516 (2022). (DOI: 10.1021/acs.jpca.2c03934) (abstract)
Role of the double-glow plasma pre-sputtering in the growth mechanisms and metal-insulator transition of VO2 film, CY Zhang and HY Wu and L Wang and XY Yang and H Pei and YH Wei and JZ Ren and K Huang and L Hu, APPLIED SURFACE SCIENCE, 603, 154043 (2022). (DOI: 10.1016/j.apsusc.2022.154043) (abstract)
Effect and mechanism of doped graphene nanosheets on phase transition properties of sodium nitrate, HX Lu and DL Feng and YH Feng and XX Zhang, ACTA PHYSICA SINICA, 71, 158801 (2022). (DOI: 10.7498/aps.71.20220354) (abstract)
New insights into the recrystallization behavior of large-size Mo-3Nb single crystal based on multi-scale characterization, BQ Jiao and QY Zhao and YQ Zhao and WW Zhang and W Zhang and ZW Hu and XQ Gao and YC Li and CX Cui and T Xin, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 20, 303-319 (2022). (DOI: 10.1016/j.jmrt.2022.07.071) (abstract)
Thermal conduction in a densified oxide glass: Insights from lattice dynamics, SS Sorensen and PP Cielecki and H Johra and M Bockowski and E Skovsen and YZ Yue and MM Smedskjaer, MATERIALS TODAY COMMUNICATIONS, 32, 104160 (2022). (DOI: 10.1016/j.mtcomm.2022.104160) (abstract)
Molecular simulation of layered GO membranes with amorphous structure for heavy metal ions separation, YK Chen and XN Yang, JOURNAL OF MEMBRANE SCIENCE, 660, 120863 (2022). (DOI: 10.1016/j.memsci.2022.120863) (abstract)
Exploring the nano-polishing mechanisms of Invar, W Wang and DP Hua and DW Luo and Q Zhou and SJ Eder and S Li and ZJ Wang and HF Wang, TRIBOLOGY INTERNATIONAL, 175, 107840 (2022). (DOI: 10.1016/j.triboint.2022.107840) (abstract)
Research progress of molecular dynamics simulation on the formation- decomposition mechanism and stability of CO2 hydrate in porous media: A review, XM Zhang and HJ Yang and TT Huang and JP Li and PY Li and QB Wu and YM Wang and P Zhang, RENEWABLE & SUSTAINABLE ENERGY REVIEWS, 167, 112820 (2022). (DOI: 10.1016/j.rser.2022.112820) (abstract)
Molecular dynamics study of liquid sodium film evaporation and condensation by Lennard-Jones potential, ZT Wang and KL Guo and CL Wang and DL Zhang and WX Tian and SZ Qiu and GH Su, NUCLEAR ENGINEERING AND TECHNOLOGY, 54, 3117-3129 (2022). (DOI: 10.1016/j.net.2022.02.014) (abstract)
DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models, DH Lu and WR Jiang and YX Chen and LF Zhang and WL Jia and H Wang and MH Chen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5559-5567 (2022). (DOI: 10.1021/acs.jctc.2c00102) (abstract)
Laser Shock-Induced Nano-Twist of Transition Metal Dichalcogenides, J Liu and N Lu and J Guan and YW Hu, ACS APPLIED MATERIALS & INTERFACES, 14, 37213-37221 (2022). (DOI: 10.1021/acsami.2c10661) (abstract)
Cancer immune therapy using engineered 'tail-flipping' nanoliposomes targeting alternatively activated macrophages, PR Kuninty and K Binnemars-Postma and A Jarray and KP Pednekar and MA Heinrich and HJ Pijffers and H ten Hoopen and G Storm and P van Hoogevest and WK den Otter and J Prakash, NATURE COMMUNICATIONS, 13, 4548 (2022). (DOI: 10.1038/s41467-022-32091-9) (abstract)
Revealing the role of liquid preordering in crystallisation of supercooled liquids, YC Hu and H Tanaka, NATURE COMMUNICATIONS, 13, 4519 (2022). (DOI: 10.1038/s41467-022-32241-z) (abstract)
Study of solid molecular deuterium D-2 growth under gas pressure, S Giusepponi and F Buonocore and M Celino and ML Pasini and A Frattolillo and S Migliori, FUSION ENGINEERING AND DESIGN, 182, 113252 (2022). (DOI: 10.1016/j.fusengdes.2022.113252) (abstract)
Bayesian calibration of interatomic potentials for binary alloys, A Hegde and E Weiss and W Windl and H Najm and C Safta, COMPUTATIONAL MATERIALS SCIENCE, 214, 111660 (2022). (DOI: 10.1016/j.commatsci.2022.111660) (abstract)
Performance evaluation and molecular dynamics simulation in the Liquid- liquid extraction process of low transition temperature mixture plus n-hexane+1,2-Dichloroethane, W Zhang and XY Yi and Q Yi and LY Sun, JOURNAL OF MOLECULAR LIQUIDS, 364, 119913 (2022). (DOI: 10.1016/j.molliq.2022.119913) (abstract)
Modified embedded-atom method interatomic potentials for Al-Ti, Al-Ta, Al-Zr, Al-Nb and Al-Hf binary intermetallic systems, R Fereidonnejad and AO Moghaddam and M Moaddeli, COMPUTATIONAL MATERIALS SCIENCE, 213, 111685 (2022). (DOI: 10.1016/j.commatsci.2022.111685) (abstract)
On the interactions of diols and DMPC monolayers, NH Rhys and DJ Barlow and MJ Lawrence and CD Lorenz, JOURNAL OF MOLECULAR LIQUIDS, 364, 119963 (2022). (DOI: 10.1016/j.molliq.2022.119963) (abstract)
Nanoconfinement effect of nanoporous carbon electrodes for ionic liquid-based aluminum metal anode, J Yoon and S Moon and S Ha and HK Lim and HJ Jin and YS Yun, JOURNAL OF ENERGY CHEMISTRY, 74, 121-127 (2022). (DOI: 10.1016/j.jechem.2022.06.048) (abstract)
Structure of Water Adsorbed on Nanocrystalline Calcium Silicate Hydrate Determined from Neutron Scattering and Molecular Dynamics Simulations, Z Zhakiyeva and GJ Cuello and HE Fischer and DT Bowron and C Dejoie and V Magnin and S Campillo and S Bureau and A Poulain and R Besselink and S Gaboreau and S Grangeon and F Claret and IC Bourg and AES Van Driessche and A Fernandez-Martinez, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 12820-12835 (2022). (DOI: 10.1021/acs.jpcc.2c02626) (abstract)
Phenomenological potentials for the refractory metals Cr, Mo and W, G Baldinozzi and V Pontikis, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 315702 (2022). (DOI: 10.1088/1361-648X/ac73ce) (abstract)
Deep potential for a face-centered cubic Cu system at finite temperatures, YZ Du and ZC Meng and Q Yan and CL Wang and Y Tian and WS Duan and S Zhang and P Lin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 18361-18369 (2022). (DOI: 10.1039/d2cp02758e) (abstract)
Atomistic Simulation of Grain Boundaries in Niobium: Structure, Energy, Point Defects and Grain-Boundary Self-Diffusion, VV Popov and ME Stupak and MG Urazaliev, JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 43, 401-408 (2022). (DOI: 10.1007/s11669-022-00981-6) (abstract)
Flexibility is the key to tuning the transport properties of fluorinated imide-based ionic liquids, F Philippi and D Rauber and O Palumbo and K Goloviznina and J McDaniel and D Pugh and S Suarez and CC Fraenza and A Padua and CWM Kay and T Welton, CHEMICAL SCIENCE, 13, 9176-9190 (2022). (DOI: 10.1039/d2sc03074h) (abstract)
Velocity-Dependent Contact Angle and Energy Dissipations of Dynamic Wetting Nanodroplets on Nanopillared Surfaces, CX Xie and J Shi and Y Luo and GW Chu and H Li, LANGMUIR, 38, 9822-9832 (2022). (DOI: 10.1021/acs.langmuir.2c00906) (abstract)
Atomistic Modeling of Hydrogen and Oxygen Solubility in Semicrystalline PA-6 and HDPE Materials, E Voyiatzis and A Stroeks, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6102-6111 (2022). (DOI: 10.1021/acs.jpcb.2c02854) (abstract)
Molecular dynamics analysis of elastic properties and new phase formation during amorphous ices transformations, A Garkul and V Stegailov, SCIENTIFIC REPORTS, 12, 13325 (2022). (DOI: 10.1038/s41598-022-17666-2) (abstract)
Amorphization-induced energy loss of amorphous Si anodes for Li-ion batteries, MC Wang and H Ye and CX Zhai, SCRIPTA MATERIALIA, 221, 114958 (2022). (DOI: 10.1016/j.scriptamat.2022.114958) (abstract)
SporTran: A code to estimate transport coefficients from the cepstral analysis of (multivariate) current time series, L Ercole and R Bertossa and S Bisacchi and S Baroni, COMPUTER PHYSICS COMMUNICATIONS, 280, 108470 (2022). (DOI: 10.1016/j.cpc.2022.108470) (abstract)
Thermodynamic Factor for Facilitating Homogeneous Dendrite Growth in Alkali Metal Batteries, G Choi and Y Kim and J Choi and D Kim, ADVANCED ENERGY MATERIALS, 12, 2201428 (2022). (DOI: 10.1002/aenm.202201428) (abstract)
Active Diffusion of Self-Propelled Particles in Flexible Polymer Networks, Y Kim and S Joo and WK Kim and JH Jeon, MACROMOLECULES, 55, 7136-7147 (2022). (DOI: 10.1021/acs.macromol.2c00610) (abstract)
Gradient copolymers versus block copolymers: self-assembly in solution and surface adsorption, JG Coldstream and PJ Camp and DJ Phillips and PJ Dowding, SOFT MATTER, 18, 6538-6549 (2022). (DOI: 10.1039/d2sm00741j) (abstract)
Unveiling adsorption generality in polymeric macromolecules, P Corsi and CA De Filippo and S Del Galdo and B Capone, SOFT MATTER, 18, 6353-6359 (2022). (DOI: 10.1039/d2sm00822j) (abstract)
Multi-scale modeling method for polycrystalline materials considering grain boundary misorientation angle, YL Zhao and QH Song and HS Ji and WT Cai and ZQ Liu and YK Cai, MATERIALS & DESIGN, 221, 110998 (2022). (DOI: 10.1016/j.matdes.2022.110998) (abstract)
Size and temperature effects on surface energy of Au and Fe nanoparticles from atomistic simulations, H Haouas and L El Atouani and K Sbiaai and A Hasnaoui, COMPUTATIONAL MATERIALS SCIENCE, 214, 111695 (2022). (DOI: 10.1016/j.commatsci.2022.111695) (abstract)
Interaction between collision cascades and nanocrack in hcp zirconium by molecular dynamics simulations, HL Wang and C Qin and YX Zhou and XX Mi and YY Wang and J Kang and RJ Pan and L Wu and J She and J Tan and AT Tang, COMPUTATIONAL MATERIALS SCIENCE, 214, 111688 (2022). (DOI: 10.1016/j.commatsci.2022.111688) (abstract)
Interplay between interfacial layer and nanoparticle dispersion in molten salt nanofluid: Collective effects on thermophysical property enhancement revealed by molecular dynamics simulations, F Liang and XL Wei and JF Lu and J Ding and S Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 196, 123305 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123305) (abstract)
Anomalous behavior of a two-dimensional Hertzian disk system, EA Gaiduk and YD Fomin and EN Tsiok and VN Ryzhov, PHYSICAL REVIEW E, 106, 024602 (2022). (DOI: 10.1103/PhysRevE.106.024602) (abstract)
Molecular insight into disassociation mechanism of tight oil in core- shell nanofluids flooding, SJ Xu and KY Zhang and YG Yan, CHEMICAL PHYSICS LETTERS, 804, 139849 (2022). (DOI: 10.1016/j.cplett.2022.139849) (abstract)
Accurate prediction of ice nucleation from room temperature water, MB Davies and M Fitzner and A Michaelides, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2205347119 (2022). (DOI: 10.1073/pnas.2205347119) (abstract)
A Synthesis Strategy of Double-Atom Catalysts on a Carbon Surface, LP Wu and T Li, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04794) (abstract)
A Synthesis Strategy of Double-Atom Catalysts on a Carbon Surface, LP Wu and T Li, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 13520-13526 (2022). (DOI: 10.1021/acs.jpcc.2c0479413520) (abstract)
Interstitial hydrogen enhances the mobility of some grain boundaries in tungsten, N Mathew and D Perez and W Suk and BP Uberuaga and E Martinez, NUCLEAR FUSION, 62, 086016 (2022). (DOI: 10.1088/1741-4326/ac70e9) (abstract)
Temperature and Heat Flux Dependence of Interfacial Thermal Resistance for Water Between Platinum, Palladium, Lead and Nickel Nanochannel Walls, MM Aksoy and Y Bayazitoglu, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 43, 128 (2022). (DOI: 10.1007/s10765-022-03057-2) (abstract)
Feature size coupling effect of nanolaminated graphene/copper composites, MR Zhang and T Fu and ZY Fang and SY Weng and XH Peng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 227, 107469 (2022). (DOI: 10.1016/j.ijmecsci.2022.107469) (abstract)
Structural and dynamic properties of MgO-Al2O3-SiO2 glasses from molecular dynamics simulations and NMR, CY Chen and C Zhong and Y Zhang and A Li and SX Huang and HD Zeng and Q Zu, CERAMICS INTERNATIONAL, 48, 22444-22450 (2022). (DOI: 10.1016/j.ceramint.2022.04.259) (abstract)
Exploring the interfacial thermal resistance and mechanical properties of hybrid C3N-BC3, AE Senturk, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 638 (2022). (DOI: 10.1007/s00339-022-05782-9) (abstract)
Numerical investigation of flow characteristics and packing structure of binary-sized pebble flow in a circulating pebble bed, MQ Wu and N Gui, PROGRESS IN NUCLEAR ENERGY, 150, 104312 (2022). (DOI: 10.1016/j.pnucene.2022.104312) (abstract)
Reactive molecular dynamics study on the thermal decomposition reaction of a triple-base solid propellant, JH Yi and Z Qin and HJ Li and FQ Zhao and HX Ma and ZQ Guo, JOURNAL OF MOLECULAR MODELING, 28, 216 (2022). (DOI: 10.1007/s00894-022-05203-x) (abstract)
A piezoelectrically tunable resonator based on carbon and boron nitride coaxial heteronanotubes, KR You and C Li and DD Zhou and KD Bi, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 667 (2022). (DOI: 10.1007/s00339-022-05794-5) (abstract)
Analysis on mechanical properties and evolution of mesostructure of debris flow from complex network perspective, R Xu and EL Liu and SM He, GRANULAR MATTER, 24, 94 (2022). (DOI: 10.1007/s10035-022-01250-6) (abstract)
One-Dimensional Strain Solitons Manipulated Superlubricity on Graphene Interface, HZ Bai and HW Bao and Y Li and HD Xu and SZ Li and F Ma, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 7261-7268 (2022). (DOI: 10.1021/acs.jpclett.2c02066) (abstract)
Sr Surface Enrichment in Solid Oxide Cells - Approaching the Limits of EDX Analysis by Multivariate Statistical Analysis and Simulations, H Turk and T Gotsch and FP Schmidt and A Hammud and D Ivanov and LGJ de Haart and IC Vinke and RA Eichel and R Schlogl and K Reuter and A Knop- Gericke and T Lunkenbein and C Scheurer, CHEMCATCHEM, 14, e202200300 (2022). (DOI: 10.1002/cctc.202200300) (abstract)
A kinetic model for multicomponent gas transport in shale gas reservoirs and its applications, SA Wang and YB Zhang and HY Wu and SH Lee and R Qiao and XH Wen, PHYSICS OF FLUIDS, 34, 082002 (2022). (DOI: 10.1063/5.0101272) (abstract)
THE EFFECT OF ELECTRON-BEAM TREATMENT ON THE DEFORMATION BEHAVIOR OF THE EBAM TI-6AL-4V UNDER SCRATCHING, AR Shugurov and AY Nikonov and AI Dmitriev, FACTA UNIVERSITATIS-SERIES MECHANICAL ENGINEERING, 20, 307-319 (2022). (DOI: 10.22190/FUME211110001S) (abstract)
Gaussian mixture models for diatomic gas-surface interactions under thermal non-equilibrium conditions, H Wu and WF Chen and ZZ Jiang, PHYSICS OF FLUIDS, 34, 082007 (2022). (DOI: 10.1063/5.0099863) (abstract)
Understanding the stimuli responsive behavior of polyion grafted nanoparticles in the presence of salt and polyelectrolytes, RP Pothukuchi and M Radhakrishna, SOFT MATTER, 18, 6124-6137 (2022). (DOI: 10.1039/d2sm00650b) (abstract)
Degradation Mechanism of Micro-Nanobubble Technology for Organic Pollutants in Aqueous Solutions, YB Zhou and DP Cao and XR Zhang, NANOMATERIALS, 12, 2654 (2022). (DOI: 10.3390/nano12152654) (abstract)
Stability and Existence of Noncanonical I-motif DNA Structures in Computer Simulations Based on Atomistic and Coarse-Grained Force Fields, T Panczyk and K Nieszporek and P Wolski, MOLECULES, 27, 4915 (2022). (DOI: 10.3390/molecules27154915) (abstract)
All-Atom Molecular Dynamics of Pure Water-Methane Gas Hydrate Systems under Pre-Nucleation Conditions: A Direct Comparison between Experiments and Simulations of Transport Properties for the Tip4p/Ice Water Model, A Guerra and S Mathews and M Maric and P Servio and AD Rey, MOLECULES, 27, 5019 (2022). (DOI: 10.3390/molecules27155019) (abstract)
Effects of interdiffusion on shear response of semi-coherent {111} interfaces in Ni/Cu, A Selimov and K Chu and DL McDowella, INTERNATIONAL JOURNAL OF PLASTICITY, 157, 103393 (2022). (DOI: 10.1016/j.ijplas.2022.103393) (abstract)
An Integrated Experimental and Computational Platform to Explore Gas Hydrate Promotion, Inhibition, Rheology, and Mechanical Properties at McGill University: A Review, A Guerra and S Mathews and M Mari and AD Rey and P Servio, ENERGIES, 15, 5532 (2022). (DOI: 10.3390/en15155532) (abstract)
Spatial correlation of irreversible displacement in oscillatory-sheared metallic glasses, SH Cui and HS Liu and HL Peng, CHINESE PHYSICS B, 31, 086108 (2022). (DOI: 10.1088/1674-1056/ac65f3) (abstract)
Material Property Recovery by Controlling the Melt Memory Effects on Recrystallization and on Crystal Deformation: An Approach by the Molecular Dynamics Simulation for Polyethylene, T Yamamoto and MA Hussain and S Yao, POLYMERS, 14, 3082 (2022). (DOI: 10.3390/polym14153082) (abstract)
Molecular Dynamics Study of the Influence of Nano SiO2 on the Thermodynamic Properties of PMIA Composites, BW Liu and FC Lv and XZ Fan and YX Li and BW Jiang, POLYMERS, 14, 3134 (2022). (DOI: 10.3390/polym14153134) (abstract)
Vacancy Energetics and Diffusivities in the Equiatomic Multielement Nb- Mo-Ta-W Alloy, XR Zhou and SC He and J Marian, MATERIALS, 15, 5468 (2022). (DOI: 10.3390/ma15155468) (abstract)
Molecular Dynamics Simulations of PtTi High-Temperature Shape Memory Alloys Based on a Modified Embedded-Atom Method Interatomic Potential, JS Lee and YB Chun and WS Ko, MATERIALS, 15, 5104 (2022). (DOI: 10.3390/ma15155104) (abstract)
Stress-assisted design of stiffened graphene electrode structure toward compact energy storage, YZ Wang and J Chen and HS Qin and K Chen and ZN Li and Y Chen and J Li and TZ Hu and SR Chen and ZJ Qiao and DB Ruan and QH Yang and YL Liu and F Li, JOURNAL OF ENERGY CHEMISTRY, 71, 478-487 (2022). (DOI: 10.1016/j.jechem.2022.04.0282095-4956) (abstract)
Thermal transport properties of monolayer GeS and SnS: A comparative study based on machine learning and SW interatomic potential models, WT Li and CX Yang, AIP ADVANCES, 12, 085111 (2022). (DOI: 10.1063/5.0099448) (abstract)
A contemporary report on explications of flexible metal-organic frameworks with regards to structural simulation, dynamics and material applications, MY Khan and M Shahid, POLYHEDRON, 225, 116041 (2022). (DOI: 10.1016/j.poly.2022.116041) (abstract)
Two local slip modes at the liquid-liquid interface over liquid-infused surfaces, LZ Ren and HB Hu and LY Bao and NV Priezjev and J Wen and L Xie, PHYSICS OF FLUIDS, 34, 082017 (2022). (DOI: 10.1063/5.0098343) (abstract)
Deformation Mechanism of Solidified Ti3Al Alloys with Penta Twins under Shear Loading, XT Guo and H Xie and ZH Meng and TH Gao, METALS, 12, 1356 (2022). (DOI: 10.3390/met12081356) (abstract)
Thermal Energy Transfer between Helium Gas and Graphene Surface According to Molecular Dynamics Simulations and the Monte Carlo Method, L Zhang and H Ban, NANOMATERIALS, 12, 2855 (2022). (DOI: 10.3390/nano12162855) (abstract)
Effect of Particle Velocity on Microcutting Process of Fe-C Alloy by Molecular Dynamics, CX Deng and JY Li and WQ Meng and WH Zhao, MICROMACHINES, 13, 1339 (2022). (DOI: 10.3390/mi13081339) (abstract)
Self-Assembly of Lipid Mixtures in Solutions: Structures, Dynamics Processes and Mechanical Properties, LL Sun and F Pan and SB Li, MEMBRANES, 12, 730 (2022). (DOI: 10.3390/membranes12080730) (abstract)
Stability of Non-Concentric, Multilayer, and Fully Aligned Porous MoS2 Nanotubes, PJ Pena-Obeso and R Huirache-Acuna and FI Ramirez-Zavaleta and JL Rivera, MEMBRANES, 12, 818 (2022). (DOI: 10.3390/membranes12080818) (abstract)
Molecular Dynamics Study on the Welding Behavior in Dissimilar TC4-TA17 Titanium Alloys, P Ou and ZQ Cao and J Rong and XH Yu, MATERIALS, 15, 5606 (2022). (DOI: 10.3390/ma15165606) (abstract)
Effect of the Addition of Graphene Nanoplatelets on the Thermal Conductivity of Rocket Kerosene: A Molecular Dynamics Study, XD Guo and XJ Chen and JP Zhao and WJ Zhou and JJ Wei, MATERIALS, 15, 5511 (2022). (DOI: 10.3390/ma15165511) (abstract)
Molecular Dynamics Simulation of Coiled Carbon Nanotube Pull-Out from Matrix, F Huang and S Zhou, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 9254 (2022). (DOI: 10.3390/ijms23169254) (abstract)
Influence of Temperature on the Adsorption and Diffusion of Heavy Oil in Quartz Nanopore: A Molecular Dynamics Study, DS Chen and W Zheng and TC Wang and F Liu and T Cheng and HY Chen and TT Miao, ENERGIES, 15, 5870 (2022). (DOI: 10.3390/en15165870) (abstract)
Neural Networks Reveal the Impact of the Vibrational Dynamics in the Prediction of the Long-Time Mobility of Molecular Glassformers, A Tripodo and G Cordella and F Puosi and M Malvaldi and D Leporini, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 9322 (2022). (DOI: 10.3390/ijms23169322) (abstract)
Insight into Class G Wellbore Cement Hydration and Mechanism at 150 degrees C Using Molecular Dynamics, RG Liu and Y Li and T Du and SM Zhou and PQ Lu and YL Wang, ENERGIES, 15, 6045 (2022). (DOI: 10.3390/en15166045) (abstract)
Effect of Cooling Rate on the Crystal Quality and Crystallization Rate of SiC during Rapid Solidification Based on the Solid-Liquid Model, XT Guo and Y Gao and ZH Meng and TH Gao, CRYSTALS, 12, 1019 (2022). (DOI: 10.3390/cryst12081019) (abstract)
Study on Nanoscale Friction Behavior of TiC/Ni Composites by Molecular Dynamics Simulations, M Zheng and DF Qu and ZX Zhu and WH Chen and Z Zhang and Z Wu and LJ Wang and XZ Ma, COATINGS, 12, 1168 (2022). (DOI: 10.3390/coatings12081168) (abstract)
Low and Anisotropic Tensile Strength and Thermal Conductivity in the Single-Layer Fullerene Network Predicted by Machine-Learning Interatomic Potentials, B Mortazavi and XY Zhuang, COATINGS, 12, 1171 (2022). (DOI: 10.3390/coatings12081171) (abstract)
Enhancing the Thermal Conductivity of Amorphous Carbon with Nanowires and Nanotubes, G Mora-Barzaga and FJ Valencia and MI Carrasco and RI Gonzalez and MG Parlanti and EN Miranda and EM Bringa, NANOMATERIALS, 12, 2835 (2022). (DOI: 10.3390/nano12162835) (abstract)
Interatomic Potential to Predict the Favored Glass-Formation Compositions and Local Atomic Arrangements of Ternary Al-Ni-Ti Metallic Glasses, QL Yang and JH Li and WS Lai and JB Liu and BX Liu, CRYSTALS, 12, 1065 (2022). (DOI: 10.3390/cryst12081065) (abstract)
Computational study of inertial migration of prolate particles in a straight rectangular channel, G Lauricella and J Zhou and QY Luan and I Papautsky and ZL Peng, PHYSICS OF FLUIDS, 34, 082021 (2022). (DOI: 10.1063/5.0100963) (abstract)
Atomistic simulations of AuTi high-temperature shape memory alloys, WS Ko and EY Yoon and JB Jeon and YS Lee, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 227, 107467 (2022). (DOI: 10.1016/j.ijmecsci.2022.107467) (abstract)
Single-asperity failure mechanism driven by morphology and multiaxial loading using molecular dynamics simulation, WZ Xie and DX Jiang and JF Jin and C Liu, COMPUTATIONAL MATERIALS SCIENCE, 213, 111671 (2022). (DOI: 10.1016/j.commatsci.2022.111671) (abstract)
Dynamic strength, reinforcing mechanism and damage of ceramic metal composites, KX Lin and M Zeng and HM Chen and XM Tao and YF Ouyang and Y Du and Q Peng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 231, 107580 (2022). (DOI: 10.1016/j.ijmecsci.2022.107580) (abstract)
A Study of Thermodynamic and Elastic Properties of Nanosized Diamond Single Crystals by the Classical Molecular Dynamics Method, VI Kushch, JOURNAL OF SUPERHARD MATERIALS, 44, 229-239 (2022). (DOI: 10.3103/S1063457622040049) (abstract)
Macromolecular selective flocculant derived from functionalized starch towards beneficiation of low-quality iron ore: Atomistic simulations and experimental studies, S Dey and AS Patra and P Patra and B Saha and AK Mukherjee and S Pal, MATERIALS TODAY COMMUNICATIONS, 32, 103810 (2022). (DOI: 10.1016/j.mtcomm.2022.103810) (abstract)
A scalable algorithm for many-body dissipative particle dynamics using multiple general purpose graphic processing units, D Di Giusto and J Castagna, COMPUTER PHYSICS COMMUNICATIONS, 280, 108472 (2022). (DOI: 10.1016/j.cpc.2022.108472) (abstract)
Diffusion coefficient of ions through graphene nanopores, BY Liu and L Zhou and S Luo and YG Zhou and JL Yang and ZG Li, AIP ADVANCES, 12, 085227 (2022). (DOI: 10.1063/5.0098641) (abstract)
Molecular Dynamics Simulation of the Effects of Point Defect Type and Concentration on Plastic Deformation Behavior of alpha-Fe, X Li and YH Yin and YZ Zhang, RARE METAL MATERIALS AND ENGINEERING, 51, 2881-2891 (2022). (abstract)
Tensile behavior of ferritic/austenitic iron with a bimodal structure: An atomistic study, WT Liu and YF Wei and F Zhang and JQ Zhou, MATERIALS TODAY COMMUNICATIONS, 32, 103883 (2022). (DOI: 10.1016/j.mtcomm.2022.103883) (abstract)
Short-range ordering and its impact on thermodynamic property of high- entropy alloys, S Chen and T Wang and XY Li and Y Cheng and G Zhang and HJ Gao, ACTA MATERIALIA, 238, 118201 (2022). (DOI: 10.1016/j.actamat.2022.118201) (abstract)
Molecular dynamics study of the effects of machining tool shape on the nanotribology and interfacial behavior of diamond-like coatings on silicon substrates, V Nguyen and TH Fang, THIN SOLID FILMS, 755, 139348 (2022). (DOI: 10.1016/j.tsf.2022.139348) (abstract)
Thermal conductivity tensor of gamma and epsilon- hexanitrohexaazaisowurtzitane as a function of pressure and temperature, R Perriot and MJ Cawkwell, AIP ADVANCES, 12, 085203 (2022). (DOI: 10.1063/5.0105161) (abstract)
Numerical study of obstacle effect on atomic behavior of argon fluid flow inside a nanochannel with molecular dynamics approach, KR Zeng and DA Smait and AQ Mohammed and AM Kadim and RM AL-Khafaji and SE Izzat and AH Adhab and AH Lafta and SK Hadrawi and A Alizadeh and M Hekmatifar, JOURNAL OF MOLECULAR LIQUIDS, 363, 119954 (2022). (DOI: 10.1016/j.molliq.2022.119954) (abstract)
Cold welding of ultrathin metallic glass nanowires with side-to-side contact using molecular dynamics simulations, YH Zhang and JF Xu and YQ Hu and SH Ding and R Xia, MATERIALS TODAY COMMUNICATIONS, 32, 103937 (2022). (DOI: 10.1016/j.mtcomm.2022.103937) (abstract)
Friction behavior of 2D hydrogenated diamond-like films and bilayer graphene, KX Lin and DS Li and Y Ye and ZG Ye and WG Jiang and QH Qin and DW Zuo, DIAMOND AND RELATED MATERIALS, 127, 109179 (2022). (DOI: 10.1016/j.diamond.2022.109179) (abstract)
Characterizing the variation in chromosome structure ensembles in the context of the nuclear microenvironment, P Das and TY Shen and RP McCord, PLOS COMPUTATIONAL BIOLOGY, 18, e1010392 (2022). (DOI: 10.1371/journal.pcbi.1010392) (abstract)
Theoretical study of heat transfer across biphenylene/h-BN superlattice nanoribbons, MZ Dehaghani and O Farzadian and KV Kostas and F Molaei and C Spitas and AH Mashhadzadeh, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 144, 115411 (2022). (DOI: 10.1016/j.physe.2022.115411) (abstract)
Inhibiting the inverse Hall-Petch behavior in CoCuFeNiPd high-entropy alloys with short-range ordering and grain boundary segregation, WM Ji and MS Wu, SCRIPTA MATERIALIA, 221, 114950 (2022). (DOI: 10.1016/j.scriptamat.2022.114950) (abstract)
Atomic order evolution on the length scale in metallic glasses, LY Meng and XH Yao, MATERIALS TODAY COMMUNICATIONS, 32, 104125 (2022). (DOI: 10.1016/j.mtcomm.2022.104125) (abstract)
Liquefaction of water on the hydrophobic surface of black phosphorene: A reactive molecular dynamics simulation, M Foroutan and BM Bavani and A Boudaghi, JOURNAL OF MOLECULAR LIQUIDS, 364, 119947 (2022). (DOI: 10.1016/j.molliq.2022.119947) (abstract)
High-Throughput Generation of 3D Graphene Metamaterials and Property Quantification Using Machine Learning, ZZ Yang and MJ Buehler, SMALL METHODS, 6, 2200537 (2022). (DOI: 10.1002/smtd.202200537) (abstract)
Large stress asymmetries of lipid bilayers and nanovesicles generate lipid flip-flops and bilayer instabilities, A Sreekumari and R Lipowsky, SOFT MATTER, 18, 6066-6078 (2022). (DOI: 10.1039/d2sm00618a) (abstract)
Mechanical-load and temperature-engendered degradation of alpha-CsPbI3: reactive molecular dynamics simulation, S Kumar and T Mishra and RK Sahu, JOURNAL OF MATERIALS CHEMISTRY C, 10, 12091-12105 (2022). (DOI: 10.1039/d2tc02298b) (abstract)
Comparative Investigation on the Properties and Molecular Mechanisms of Natural Phenolic Compounds and Rubber Polymers to Inhibit Oxidative Aging of Asphalt Binders, FH Yang and Z Hu and HY Xi, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2022, 5700516 (2022). (DOI: 10.1155/2022/5700516) (abstract)
Interface-related deformation phenomena in metallic glass/high entropy nanolaminates, Q Xu and D Sopu and X Yuan and D Kiener and J Eckert, ACTA MATERIALIA, 237, 118191 (2022). (DOI: 10.1016/j.actamat.2022.118191) (abstract)
Molecular Dynamics Simulation of Crack Growth in Mono-Crystal Nickel With Voids and Inclusions, ZX Cheng and H Wang and GR Liu and GY Li, INTERNATIONAL JOURNAL OF COMPUTATIONAL METHODS, 19, 2250026 (2022). (DOI: 10.1142/S0219876222500268) (abstract)
Buckling of graphene under compressive strain: DFT calculations and second generation REBO potential, C Chil and J Durinck and C Coupeau, EXTREME MECHANICS LETTERS, 56, 101845 (2022). (DOI: 10.1016/j.eml.2022.101845) (abstract)
Analysis of localized excitons in strained monolayer WSe2 by first principles calculations, J Jiang and R Pachter, NANOSCALE, 14, 11378-11387 (2022). (DOI: 10.1039/d2nr02746a) (abstract)
Atomic insights into the size effect of glassy domain on the propagation of plastic deformation carriers in crystal-glass nanocomposite, KF Gan and DS Yan, JOURNAL OF APPLIED PHYSICS, 132, 045103 (2022). (DOI: 10.1063/5.0098243) (abstract)
Defect-driven anomalous transport in fast-ion conducting solid electrolytes, AD Poletayev and JA Dawson and MS Islam and AM Lindenberg, NATURE MATERIALS, 21, 1066-+ (2022). (DOI: 10.1038/s41563-022-01316-z) (abstract)
Topological digestion drives time-varying rheology of entangled DNA fluids, D Michieletto and P Neill and S Weir and D Evans and N Crist and VA Martinez and RM Robertson-Anderson, NATURE COMMUNICATIONS, 13, 4389 (2022). (DOI: 10.1038/s41467-022-31828-w) (abstract)
Size of Nanoscale Domains in Inhomogeneous Surfaces Determines Ice Nucleation, CB Zhang and YT Wang and JJ Wang and X Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 13373-13380 (2022). (DOI: 10.1021/acs.jpcc.2c02647) (abstract)
NOx on Al: The Unusual Adsorption Site Preference and the Attraction among Adsorbates, PQ Hai and C Wu and XD Ding, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 11971-11980 (2022). (DOI: 10.1021/acs.jpcc.2c02777) (abstract)
Effect of fluids on the critical energy release rate of typical components in shale and andesite by molecular simulations, TH Wu and A Firoozabadi, JOURNAL OF CHEMICAL PHYSICS, 157, 044701 (2022). (DOI: 10.1063/5.0090157) (abstract)
Cross-correlation corrected friction in generalized Langevin models: Application to the continuous Asakura-Oosawa model, V Klippenstein and NFA van der Vegt, JOURNAL OF CHEMICAL PHYSICS, 157, 044103 (2022). (DOI: 10.1063/5.0093056) (abstract)
Anisotropic atomistic shock response mechanisms of aramid crystals, EJ Gurniak and SC Tiwari and SW Hong and A Nakano and RK Kalia and P Vashishta and PS Branicio, JOURNAL OF CHEMICAL PHYSICS, 157, 044105 (2022). (DOI: 10.1063/5.0102293) (abstract)
Annealing glasses by cyclic shear deformation, P Das and ADS Parmar and S Sastry, JOURNAL OF CHEMICAL PHYSICS, 157, 044501 (2022). (DOI: 10.1063/5.0100523) (abstract)
BaO-doped silicate and borosilicate glasses for enhanced chemical durability: molecular dynamics simulations based strategy for glass design, P Sahu and SKM Ali, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 1477-1500 (2022). (DOI: 10.1039/d2me00094f) (abstract)
Fingerprinting Brownian Motions of Polymers under Flow, ZQ Shen and JMY Carrillo and BG Sumpter and YY Wang, PHYSICAL REVIEW LETTERS, 129, 057801 (2022). (DOI: 10.1103/PhysRevLett.129.057801) (abstract)
Migration of active rings in porous media, L Theeyancheri and S Chaki and T Bhattacharjee and R Chakrabarti, PHYSICAL REVIEW E, 106, 014504 (2022). (DOI: 10.1103/PhysRevE.106.014504) (abstract)
A dilemma in calculating ethane absolute adsorption in shale gas reservoirs: A theoretical approach, B Liu and S Babaei and LH Bai and SS Tian and H Ghasemzadeh and M Rashidi and M Ostadhassan, CHEMICAL ENGINEERING JOURNAL, 450, 138242 (2022). (DOI: 10.1016/j.cej.2022.138242) (abstract)
Multiscale machine-learning interatomic potentials for ferromagnetic and liquid iron, J Byggmastar and G Nikoulis and A Fellman and F Granberg and F Djurabekova and K Nordlund, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 305402 (2022). (DOI: 10.1088/1361-648X/ac6f39) (abstract)
Thermal conductivity temperature dependence of water confined in nanoporous silicon, XR Wang and W Goncalves and D Lacroix and M Isaiev and S Gomes and K Termentzidis, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 305701 (2022). (DOI: 10.1088/1361-648X/ac664b) (abstract)
Interfacial Properties and Fragmentation Process in ZnO Nanowire Coated Hybrid Carbon Fiber Composite: A Multiscale Modeling Approach, P Marashizadeh and M Abshirini and MC Saha and LL Huang and YT Liu, ADVANCED THEORY AND SIMULATIONS, 5, 2200240 (2022). (DOI: 10.1002/adts.202200240) (abstract)
Enhanced Heat Transport Capability across Boron Nitride/Copper Interface through Inelastic Phonon Scattering, JJ Wang and ZY Wang and KM Yang and NQ Chen and JM Ni and J Song and Q Li and FY Sun and Y Liu and TX Fan, ADVANCED FUNCTIONAL MATERIALS, 32, 2206545 (2022). (DOI: 10.1002/adfm.202206545) (abstract)
Effect of stacking order on the vibration properties of bilayer black phosphorus, JC Zhang and DC Hou and RM Liu and LF Wang, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 478, 20220294 (2022). (DOI: 10.1098/rspa.2022.0294) (abstract)
Designing Heterogeneous Surfaces of Two-Dimensional Nanosheets to Maximize Mechanical Reinforcing of Polymer Nanocomposites via Molecular Dynamics Simulation, K Gao and YD Huang and Y Han and YY Gao and CB Dong and J Liu and FZ Li and LQ Zhang, MACROMOLECULES, 55, 6620-6632 (2022). (DOI: 10.1021/acs.macromol.2c00375) (abstract)
Molecular dynamic investigation on the thermophysical properties of binary molten carbonate mixtures, FH Song and LY Liu and YC Wang and J Fan and XR Zhao, JOURNAL OF MOLECULAR LIQUIDS, 363, 119922 (2022). (DOI: 10.1016/j.molliq.2022.119922) (abstract)
Computational modelling of the local structure and thermophysical properties of ternary MgCl2-NaCl-KCl salt for thermal energy storage applications, M Lambrecht and MT de Miguel and MI Lasanta and G Garcia- Martin and FJ Perez, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 196, 123273 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123273) (abstract)
An atomistic perspective on the diffusion and permeation of hydrogen and isotopes through an engineered nanoporous silica membrane using molecular dynamics simulations, P Sahu and SM Ali, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 1501-1515 (2022). (DOI: 10.1039/d2me00041e) (abstract)
Phase transition in medium entropy alloy CoCrNi under quasi-isentropic compression, ZC Xie and WR Jian and SZ Xu and IJ Beyerlein and XQ Zhang and XH Yao and R Zhang, INTERNATIONAL JOURNAL OF PLASTICITY, 157, 103389 (2022). (DOI: 10.1016/j.ijplas.2022.103389) (abstract)
Influence of atomic incident kinetic energy on crystalline quality of epitaxial GaN thin films: A molecular dynamics study, R Li and G Wu and K Liang and LH Xue and SZ Wang and S Liu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 150, 106979 (2022). (DOI: 10.1016/j.mssp.2022.106979) (abstract)
Dynamic exfoliation of graphene in various solvents: All-atom molecular simulations, SH Chen and QJ Li and D He and YL Liu and L Wang and MS Wang, CHEMICAL PHYSICS LETTERS, 804, 139900 (2022). (DOI: 10.1016/j.cplett.2022.139900) (abstract)
Manipulating mechanism of the electrokinetic flow of ionic liquids confined in silica nanochannel, JY Qin and YL Wang and ZD Gan and WL Ma and F Huo and Y Nie and C Yang and HY He, CHEMICAL ENGINEERING SCIENCE, 260, 117913 (2022). (DOI: 10.1016/j.ces.2022.117913) (abstract)
Langevin dynamics simulation on optimal conditions for large and stable loops of adsorbed homopolymers on substrates, RX Lu and Y Zhou and QH Yang and JH Huang, SOFT MATTER, 18, 5989-5998 (2022). (DOI: 10.1039/d2sm00553k) (abstract)
Cooperative Reaction of Hydrogen-Networked Water Molecules at the SiC-H2O2 Solution Interface: Microscopic Insights from Ab Initio Molecular Dynamics, T Morishita and M Kayanuma and T Nakamura and T Kato, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 12441-12449 (2022). (DOI: 10.1021/acs.jpcc.2c02464) (abstract)
Graphene oxide-induced structural morphology and colloidal interaction at water-oil interface, K Chen and ZJ Xu and XN Yang, JOURNAL OF MOLECULAR LIQUIDS, 363, 119854 (2022). (DOI: 10.1016/j.molliq.2022.119854) (abstract)
Solid-state bonding behavior between surface-nanostructured Cu and Au: a molecular dynamics simulation, H Tatsumi and CR Kao and H Nishikawa, SCIENTIFIC REPORTS, 12, 12755 (2022). (DOI: 10.1038/s41598-022-17119-w) (abstract)
Unifying Weak and Strong Charge Correlations within the Random Phase Approximation: Polyampholytes of Various Sequences, AM Rumyantsev and A Johner and MV Tirrell and JJ de Pablo, MACROMOLECULES, 55, 6260-6274 (2022). (DOI: 10.1021/acs.macromol.2c00569) (abstract)
Stability of (100) dislocations formed in W collision cascades, U Bhardwaj and AE Sand and M Warrier, JOURNAL OF NUCLEAR MATERIALS, 569, 153938 (2022). (DOI: 10.1016/j.jnucmat.2022.153938) (abstract)
Interfacial dislocation evolution and yield mechanism of nickel-based single crystal superalloy: A molecular dynamics research, P Zhang and LF Zhang and Q Zhu and G Chen and CJ Wang and GH Fan and HY Qin, MATERIALS TODAY COMMUNICATIONS, 32, 104006 (2022). (DOI: 10.1016/j.mtcomm.2022.104006) (abstract)
Friction reduction in grafted carbon nanochannels by applying an electric field, O Saleki and A Moosavi and SK Hannani, COMPUTATIONAL MATERIALS SCIENCE, 213, 111676 (2022). (DOI: 10.1016/j.commatsci.2022.111676) (abstract)
Effect of water film on the nano-scratching process of 4H-SiC under the constant load, YQ Zhou and YH Huang and JM Li and FL Zhu, TRIBOLOGY INTERNATIONAL, 175, 107802 (2022). (DOI: 10.1016/j.triboint.2022.107802) (abstract)
Effect of rare earth element on amorphization and deformation behavior of crystalline/amorphous dual-phase Mg alloys, JJ Du and HY Song and MR An and YL Li, MATERIALS & DESIGN, 221, 110979 (2022). (DOI: 10.1016/j.matdes.2022.110979) (abstract)
Data-driven modeling for thermo-elastic properties of vacancy-defective graphene reinforced nanocomposites with its application to functionally graded beams, SY Zhao and YY Zhang and YH Zhang and W Zhang and J Yang and S Kitipornchai, ENGINEERING WITH COMPUTERS (2022). (DOI: 10.1007/s00366-022-01710-w) (abstract)
Dielectric response of thin water films: a thermodynamic perspective, SJ Cox and PL Geissler, CHEMICAL SCIENCE, 13, 9102-9111 (2022). (DOI: 10.1039/d2sc01243j) (abstract)
Stiffening of nanoporous gold: experiment, simulation and theory, C Melis and G Pia and E Sogne and A Falqui and S Giordano and F Delogu and L Colombo, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 858 (2022). (DOI: 10.1140/epjp/s13360-022-03041-7) (abstract)
Hydrogenated Graphene with Tunable Poisson's Ratio Using Machine Learning: Implication for Wearable Devices and Strain Sensors, VH Ho and CT Nguyen and HD Nguyen and HS Oh and M Shin and SY Kim, ACS APPLIED NANO MATERIALS, 5, 10617-10627 (2022). (DOI: 10.1021/acsanm.2c01950) (abstract)
Atomistic simulation of helium diffusion and clustering in plutonium dioxide, E Murray and Y Zhou and P Slater and R Smith and P Goddard and H Steele, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 20709-20720 (2022). (DOI: 10.1039/d2cp02244c) (abstract)
Molecular investigations of the prenucleation mechanism of bone-like apatite assisted by type I collagen nanofibrils: insights into intrafibrillar mineralization, ZY Xue and X Wang and DG Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 18931-18942 (2022). (DOI: 10.1039/d2cp02573f) (abstract)
Exponential Water Uptake in lonomer Membranes Results from Polymer Plasticization, A Barnett and JJ Karnes and JB Lu and DRM Jr and JS Oakdale and KN Grew and JP McClure and V Molinero, MACROMOLECULES, 55, 6762-6774 (2022). (DOI: 10.1021/acs.macromol.2c01042) (abstract)
Unusual Glass Transition Breadths of Ionomers: Effects of Thermal Treatment and Charge-Carrying Side Chains, H Umana-Kossio and TD Nguyen and JRY Wang and MO de la Cruz and JM Torkelson, MACROMOLECULES, 55, 6536-6546 (2022). (DOI: 10.1021/acs.macromol.2c00180) (abstract)
Atomistic simulations of 40Ar diffusion in muscovite, J Nteme and S Scaillet and P Brault and L Tassan-Got, GEOCHIMICA ET COSMOCHIMICA ACTA, 331, 123-142 (2022). (DOI: 10.1016/j.gca.2022.05.004) (abstract)
Energetically deposited cluster assembly of metallic glasses, SP Chilakalapudi and S Katnagallu and A Sarkar and PH Cao and W Wenzel and H Hahn, ACTA MATERIALIA, 237, 118152 (2022). (DOI: 10.1016/j.actamat.2022.118152) (abstract)
Soft-phonon anharmonicity, floppy modes, and Na diffusion in Na3FY (Y = S, Se, Te): Ab initio and machine-learned molecular dynamics simulations, MK Gupta and S Kumar and R Mittal and SL Chaplot, PHYSICAL REVIEW B, 106, 014311 (2022). (DOI: 10.1103/PhysRevB.106.014311) (abstract)
First hyperpolarizability of water in bulk liquid phase: long-range electrostatic effects included via the second hyperpolarizability, G Le Breton and O Bonhomme and E Benichou and C Loison, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 19463-19472 (2022). (DOI: 10.1039/d2cp00803c) (abstract)
Pollution caused by nanoplastics: adverse effects and mechanisms of interaction via molecular simulation, YM Oliveira and NS Vernin and DM Bila and M Marques and FW Tavares, PEERJ, 10, e13618 (2022). (DOI: 10.7717/peerj.13618) (abstract)
Predicting and Rationalizing the Soret Coefficient of Binary Lennard- Jones Mixtures in the Liquid State, NER Zimmermann and G Guevara- Carrion and J Vrabec and N Hansen, ADVANCED THEORY AND SIMULATIONS, 5, 2200311 (2022). (DOI: 10.1002/adts.202200311) (abstract)
In-silico investigations of dynamic mechanical behavior of Bombyx mori silk fibroin nanostructure under cyclic deformations and associated molecular mechanisms, M Patel and SP Singh and DK Dubey, JOURNAL OF POLYMER SCIENCE, 60, 2899-2920 (2022). (DOI: 10.1002/pol.20220207) (abstract)
Deformation induced solute segregation and GP zone formation in Mg-Al and Mg-Zn binary alloys, TT Sasaki and JY Lin and P Yi and ZH Li and SE Prameela and A Park and E Lipkin and A Lee and ML Falk and TP Weihs and K Hono, SCRIPTA MATERIALIA, 220, 114924 (2022). (DOI: 10.1016/j.scriptamat.2022.114924) (abstract)
The effect of binders on the compressive mechanical behavior and impact resistance of graphene self-assembled ball, YF Zhao and F Wu and Y Zhao and C Sui and C Wang and HF Tan, COMPUTATIONAL MATERIALS SCIENCE, 213, 111674 (2022). (DOI: 10.1016/j.commatsci.2022.111674) (abstract)
Machine learning enables interpretable discovery of innovative polymers for gas separation membranes, J Yang and L Tao and JL He and JR McCutcheon and Y Li, SCIENCE ADVANCES, 8, eabn9545 (2022). (DOI: 10.1126/sciadv.abn9545) (abstract)
Different shear regimes in the dense granular flow in a vertical channel, B Debnath and KK Rao and V Kumaran, JOURNAL OF FLUID MECHANICS, 945, A25 (2022). (DOI: 10.1017/jfm.2022.482) (abstract)
Composition-transferable machine learning potential for LiCl-KCl molten salts validated by high-energy x-ray diffraction, JC Guo and L Ward and Y Babuji and N Hoyt and M Williamson and I Foster and N Jackson and C Benmore and G Sivaraman, PHYSICAL REVIEW B, 106, 014209 (2022). (DOI: 10.1103/PhysRevB.106.014209) (abstract)
Molecular dynamics simulation of obstacle number effect on heat and mass transfer of argon flow inside the platinum nanochabnnels, J Chen and ZM Saleh and N Saadoon and MMA Zahra and MG Said and US Altimari and AH Adhab and ES Abood and SK Hadrawi and A Alizadeh and M Hekmatifar, JOURNAL OF MOLECULAR LIQUIDS, 363, 119871 (2022). (DOI: 10.1016/j.molliq.2022.119871) (abstract)
Characterization and visualization of grain boundary disconnections, IS Winter and T Oppelstrup and T Frolov and RE Rudd, ACTA MATERIALIA, 237, 118067 (2022). (DOI: 10.1016/j.actamat.2022.118067) (abstract)
Molecular dynamics simulation on micro-explosion of water-in-oil droplets in presence of solid particles or electric field, MR Wei and SW Yang and HL Ju and GL Guo, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 196, 123263 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123263) (abstract)
Effects of Ca substitution on the local structure and oxide-ion behavior of layered perovskite lanthanum nickelate, N Kitamura and K Kimura and N Ishida and C Ishibashi and Y Idemoto, FRONTIERS IN MATERIALS, 9, 954729 (2022). (DOI: 10.3389/fmats.2022.954729) (abstract)
Simulating Microswimmers Under Confinement With Dissipative Particle (Hydro) Dynamics, CMB Gutierrez and J Martin-Roca and V Bianco and I Pagonabarraga and C Valeriani, FRONTIERS IN PHYSICS, 10, 926609 (2022). (DOI: 10.3389/fphy.2022.926609) (abstract)
Extensive Stable Physical Contacts between a Nanoparticle and a Highly Repulsive Polymeric Layer, SA Etha and TH Pial and S Das, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 5715-5725 (2022). (DOI: 10.1021/acs.jpcb.2c04010) (abstract)
Evaluating the predictive power of machine learning model for shear transformation in metallic glasses using metrics for an imbalanced dataset, J Lee and S Ryu, FRONTIERS IN MATERIALS, 9, 874339 (2022). (DOI: 10.3389/fmats.2022.874339) (abstract)
Effect of microstructure of nanoparticles and surrounding alcohol groups on energy transfer efficiency, L Zhang and YY Jing and PP Qu and WJ Wang and XY Yao and LC Tian, APPLIED THERMAL ENGINEERING, 215, 119031 (2022). (DOI: 10.1016/j.applthermaleng.2022.119031) (abstract)
Design of lightweight and ultrastrong nanoarchitected carbon by a coarse-grained model, SH Liu and YJ Hu and Z Qin, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 161, 107066 (2022). (DOI: 10.1016/j.compositesa.2022.107066) (abstract)
Surface Roughness Explains the Observed Water Contact Angle and Slip Length on 2D Hexagonal Boron Nitride, AK Verma and AG Rajan, LANGMUIR (2022). (DOI: 10.1021/acs.langmuir.2c00972) (abstract)
Mechanical Destabilization and Cage Transformations in Water Vacancy- Contained CO2 Hydrates, JJ Liu and R Fu and YW Lin and Q Shi and YS Liu and T Li and ZS Zhang and JY Wu, ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2022). (DOI: 10.1021/acssuschemeng.2c03072) (abstract)
Molecular Insights into the Effect of Asymmetric Anions on Lithium Coordination and Transport Properties in Salt-Doped Poly(ionic liquid) Electrolytes, JJ Li and RY He and H Yuan and F Fang and GB Zhou and Z Yang, MACROMOLECULES, 55, 6703-6715 (2022). (DOI: 10.1021/acs.macromol.2c00159) (abstract)
Structural, dynamic, and diffusion properties of a Li-6(PS4)SCl superionic conductor from molecular dynamics simulations; prediction of a dramatically improved conductor, T Das and BV Merinov and MY Yang and WA Goddard, JOURNAL OF MATERIALS CHEMISTRY A, 10, 16319-16327 (2022). (DOI: 10.1039/d2ta02715a) (abstract)
Machine-Learning-Based Exploration of Bending Flexoelectricity in Novel 2D Van der Waals Bilayers, B Javvaji and XY Zhuang and T Rabczuk and B Mortazavi, ADVANCED ENERGY MATERIALS, 12, 2201370 (2022). (DOI: 10.1002/aenm.202201370) (abstract)
A classical equation that accounts for observations of non-Arrhenius and cryogenic grain boundary migration, ER Homer and OK Johnson and D Britton and JE Patterson and ET Sevy and GB Thompson, NPJ COMPUTATIONAL MATERIALS, 8, 157 (2022). (DOI: 10.1038/s41524-022-00835-2) (abstract)
Probing electrolyte-silica interactions through simulations of the infrared spectroscopy of nanoscale pores, HS Senanayake and JA Greathouse and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 157, 034702 (2022). (DOI: 10.1063/5.0100583) (abstract)
Nonequilibrium plastic roughening of metallic glasses yields self- affine topographies with strain-rate and temperature-dependent scaling exponents, WG Nohring and AR Hinkle and L Pastewka, PHYSICAL REVIEW MATERIALS, 6, 075603 (2022). (DOI: 10.1103/PhysRevMaterials.6.075603) (abstract)
Attenuation of the Bauschinger effect and enhancement of tension- compression asymmetry in single crystal aluminum by temperature, JC Shen and JJ Zhou and G Zhao and CY Gong and JG Yu and ZH Xia and FK Xian, RSC ADVANCES, 12, 21235-21246 (2022). (DOI: 10.1039/d2ra03051a) (abstract)
Matrix free polymer nanocomposites from amphiphilic hairy nanoparticles: Solvent selectivity and mechanical properties, AA Lazutin and VV Vasilevskaya, POLYMER, 255, 125172 (2022). (DOI: 10.1016/j.polymer.2022.125172) (abstract)
Orientational wetting and dynamical correlations toward glass transition on the surface of imidazolium-based ionic liquids, M Liu and HS Liu and HL Peng, JOURNAL OF CHEMICAL PHYSICS, 157, 034701 (2022). (DOI: 10.1063/5.0099845) (abstract)
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Microscopic residual stress evolution at the SiC/Al interface during nanoindentation via molecular dynamics simulation, YX Liu and QP Wang and CY Lu and TT Xue and B Hu and C Zhang, SURFACES AND INTERFACES, 33, 102210 (2022). (DOI: 10.1016/j.surfin.2022.102210) (abstract)
Learning Grain-Boundary Segregation: From First Principles to Polycrystals, M Wagih and CA Schuh, PHYSICAL REVIEW LETTERS, 129, 046102 (2022). (DOI: 10.1103/PhysRevLett.129.046102) (abstract)
Anisotropic correlations of plasticity on the yielding of metallic glasses, SH Cui and HS Liu and HL Peng, PHYSICAL REVIEW E, 106, 014607 (2022). (DOI: 10.1103/PhysRevE.106.014607) (abstract)
Tunnel cation and water structures of todorokite: Insights into metal partitioning and isotopic fractionation, J Kim and KD Kwon, GEOCHIMICA ET COSMOCHIMICA ACTA, 333, 153-165 (2022). (DOI: 10.1016/j.gca.2022.07.008) (abstract)
All-atomistic molecular dynamics study of the glass transition of amorphous polymers, Z Tang and S Okazaki, POLYMER, 254, 125044 (2022). (DOI: 10.1016/j.polymer.2022.125044) (abstract)
Selective amorphization of SiGe in Si/SiGe nanostructures via high energy Si plus implant, EM Turner and Q Campbell and I Avci and WJ Weber and P Lu and GT Wang and KS Jones, JOURNAL OF APPLIED PHYSICS, 132, 034301 (2022). (DOI: 10.1063/5.0094185) (abstract)
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Surface segregation and relaxation in free-standing Ni1-xCux alloy nanofilms, X Ji and S Sun and TY Zhang, JOURNAL OF APPLIED PHYSICS, 132, 035303 (2022). (DOI: 10.1063/5.0094921) (abstract)
The effect of orientation and pore size on nano mechanical behaviour of Ag thin films: a comparison between experiment and atomistic simulation, AK Panda and D Ramachandran and A Singh and R Thirumurugesan and R Mythili, PHILOSOPHICAL MAGAZINE, 102, 2119-2162 (2022). (DOI: 10.1080/14786435.2022.2100938) (abstract)
Recent advances in density functional theory and molecular dynamics simulation of mechanical, interfacial, and thermal properties of natural gas hydrates in Canada, S Mathews and S Daghash and A Rey and P Servio, CANADIAN JOURNAL OF CHEMICAL ENGINEERING, 100, 2557-2571 (2022). (DOI: 10.1002/cjce.24516) (abstract)
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Investigation of fracture in porous materials: a phase-field fracture study informed by ReaxFF, B He and T Vo and P Newell, ENGINEERING WITH COMPUTERS (2022). (DOI: 10.1007/s00366-022-01708-4) (abstract)
Predicting pullout strength of pedicle screws in broken bones from X-ray images, YY Tsai and MK Hsieh and PL Lai and CL Tai and SW Chang, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 134, 105366 (2022). (DOI: 10.1016/j.jmbbm.2022.105366) (abstract)
Designing Adsorptive Gating via Linker Side-Chain Functionalization in a Honeycomb-MOF, J Berger and A Schneemann and I Hante and Y Jing and JD Evans and Y Hijikata and J Pirillo and T Toyao and KI Shimizu and SI Noro and G Kieslich and RA Fischer, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 12755-12764 (2022). (DOI: 10.1021/acs.jpcc.2c01979) (abstract)
Molecular Dynamics Simulation Study of the Far-Infrared Spectrum of a Deep Eutectic Solvent, GSA Reis and RMD Souza and MCC Ribeiro, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 5695-5705 (2022). (DOI: 10.1021/acs.jpcb.2c03277) (abstract)
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Carbon nanomaterials in nickel and iron helping to disperse or release He atoms, G Wei and SL Hu and GX Cai and ZQ Chen and CZ Jiang and F Ren, MATERIALS TODAY COMMUNICATIONS, 32, 104024 (2022). (DOI: 10.1016/j.mtcomm.2022.104024) (abstract)
Molecular dynamic simulations study on the structure and properties of Li2O-containing magnesium aluminosilicate glasses, CY Chen and C Zhong and A Li and SX Huang and Y Zhang and HD Zeng and Q Zu, MATERIALS TODAY COMMUNICATIONS, 32, 103945 (2022). (DOI: 10.1016/j.mtcomm.2022.103945) (abstract)
Molecular dynamics simulation of mechanism of interaction between dislocation and amorphism in magnesium, BJ Zhang and MR An and T Hu and L Han, ACTA PHYSICA SINICA, 71, 143101 (2022). (DOI: 10.7498/aps.71.20212318) (abstract)
Water-icing-triggered scalable and controllable exfoliation of hexagonal boron nitride nanosheets, LL An and R Gu and B Zhong and YL Yu and JY Zhang, CELL REPORTS PHYSICAL SCIENCE, 3, 100941 (2022). (DOI: 10.1016/j.xcrp.2022.100941) (abstract)
Phase Separation and Correlated Motions in Motorized Genome, ZL Jiang and YF Qi and K Kamat and B Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 5619-5628 (2022). (DOI: 10.1021/acs.jpcb.2c03238) (abstract)
Insight into photo-Fenton reaction mechanism on a magnetite-GO nanocomposite: Computational and experimental investigations, J Kuntail and U Kumar and I Sinha, MOLECULAR CATALYSIS, 528, 112491 (2022). (DOI: 10.1016/j.mcat.2022.112491) (abstract)
Deformation and damage characteristics of copper/honeycomb-graphene under shock loading, YC Wu and JL Shao and HF Zhan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 230, 107544 (2022). (DOI: 10.1016/j.ijmecsci.2022.107544) (abstract)
Plastics and sustainability in the same breath: Machine learning- assisted optimization of coarse-grained models for polyvinyl chloride as a common polymer in the built environment, H Ghasemi and H Yazdani, RESOURCES CONSERVATION AND RECYCLING, 186, 106510 (2022). (DOI: 10.1016/j.resconrec.2022.106510) (abstract)
Two-dimensional ionic liquids with an anomalous stepwise melting process and ultrahigh CO2 adsorption capacity, YL Wang and YM Lu and CL Wang and YQ Zhang and F Huo and HY He and SJ Zhang, CELL REPORTS PHYSICAL SCIENCE, 3, 100979 (2022). (DOI: 10.1016/j.xcrp.2022.100979) (abstract)
A novel acceleration method for molecular dynamics of crystal silicon on GPUs using OpenACC, JG Liang and Y Fu and R Hua and H Zhang and WQ Zhu and YX Ye, SOFTWARE-PRACTICE & EXPERIENCE, 52, 2226-2240 (2022). (DOI: 10.1002/spe.3123) (abstract)
Microporous polymer adsorptive membranes with high processing capacity for molecular separation, ZG Wang and XF Luo and ZJ Song and K Lu and SW Zhu and YS Yang and YT Zhang and WX Fang and J Jin, NATURE COMMUNICATIONS, 13, 4169 (2022). (DOI: 10.1038/s41467-022-31575-y) (abstract)
Lithium Solvation and Mobility in Ionic Liquid Electrolytes with Asymmetric Sulfonyl-Cyano Anion, D Penley and XY Wang and YY Lee and MN Garaga and R Ghahremani and S Greenbaum and EJ Maginn and B Gurkan, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 67, 1810-1823 (2022). (DOI: 10.1021/acs.jced.2c00294) (abstract)
Dimension Effects of Graphene Sheets as Building Blocks: Implications for Thermal Conductivity Improvement of Graphene Films, ZR Li and P He and YX Ping and N Guo and XZ Zeng and SW Yang and GQ Ding, ACS APPLIED NANO MATERIALS, 5, 10471-10484 (2022). (DOI: 10.1021/acsanm.2c01816) (abstract)
A molecular dynamic simulation on the memory effect of methane hydrate, X Zheng and LW Cheng and B Liu and S Ban and GJ Chen, JOURNAL OF MOLECULAR LIQUIDS, 363, 119831 (2022). (DOI: 10.1016/j.molliq.2022.119831) (abstract)
Distribution of ripples in graphene membranes, J Yu and MI Katsnelson and TZ Zhang and SJ Yuan, PHYSICAL REVIEW B, 106, 045418 (2022). (DOI: 10.1103/PhysRevB.106.045418) (abstract)
Floc Size Distributions of Cohesive Sediment in Homogeneous Isotropic Turbulence, ML Yu and X Yu and S Balachandar and AJ Manning, FRONTIERS IN EARTH SCIENCE, 10, 815652 (2022). (DOI: 10.3389/feart.2022.815652) (abstract)
Electromechanical coupling in high-pressured superconducting Nb3Sn: analytical and simulation models, YX He and ZT Shi and L Qiao and GS Xiao and ZQ Li and L Yang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 230, 107541 (2022). (DOI: 10.1016/j.ijmecsci.2022.107541) (abstract)
The physics of liquid-to-solid transitions in multi- domain protein condensates, S Ranganathan and E Shakhnovich, BIOPHYSICAL JOURNAL, 121, 2751-2766 (2022). (DOI: 10.1016/j.bpj.2022.06.013) (abstract)
Insights of cationic diffusion in nickel-based honeycomb layered tellurates using molecular dynamics simulation, K Sau and T Ikeshoji, SOLID STATE IONICS, 383, 115982 (2022). (DOI: 10.1016/j.ssi.2022.115982) (abstract)
Formation of high density stacking faults in polycrystalline 3C-SiC by vibration-assisted diamond cutting, L Zhao and JG Zhang and JJ Zhang and A Hartmaier and T Sun, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 42, 5448-5457 (2022). (DOI: 10.1016/j.jeurceramsoc.2022.06.002) (abstract)
The atomic obstacle size influence on the Hydrogen flow inside a nanochannel: A molecular dynamics approach to predict the fluid atomic arrangements, AM Alqahtani and SM Sajadi and AS Al-Johani and KAM Alharbi and AES Ahmed and I Tlili, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 143, 547-558 (2022). (DOI: 10.1016/j.enganabound.2022.06.027) (abstract)
Comparison of bulk basic properties with different existing Ni-Fe-O empirical potentials for Fe3O4 and NiFe2O4 spinel ferrites, OA Restrepo and O Arnache and J Restrepo and CS Becquart and N Mousseau, COMPUTATIONAL MATERIALS SCIENCE, 213, 111653 (2022). (DOI: 10.1016/j.commatsci.2022.111653) (abstract)
Impact of crosslinker on stereochemistry of a dynamic covalent polymer network: A molecular dynamics simulation, YR Sliozberg and F Gardea and Q Zhou and SA Sukhishvili, CHEMICAL PHYSICS LETTERS, 804, 139858 (2022). (DOI: 10.1016/j.cplett.2022.139858) (abstract)
A study of conformational variation of temperature-dependent PEEK molecular structures subject to stretching speeds by molecular dynamics simulations, T Yi, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 36, 4143-4151 (2022). (DOI: 10.1007/s12206-022-0732-3) (abstract)
In situ atomic-scale observation of dislocation climb and grain boundary evolution in nanostructured metal, SF Chu and P Liu and Y Zhang and XD Wang and SX Song and T Zhu and Z Zhang and XD Han and BD Sun and MW Chen, NATURE COMMUNICATIONS, 13, 4151 (2022). (DOI: 10.1038/s41467-022-31800-8) (abstract)
A Tunable, Particle-Based Model for the Diverse Conformations Exhibited by Chiral Homopolymers, N Buchanan and J Provenzano and P Padmanabhan, MACROMOLECULES, 55, 6321-6331 (2022). (DOI: 10.1021/acs.macromol.2c00613) (abstract)
Ring-Filling Effect on Stress-Strain Curves of Randomly End-Linked Tetra-Arm Prepolymers, K Hagita and T Murashima and T Ohkuma and H Jinnai, MACROMOLECULES, 55, 6547-6561 (2022). (DOI: 10.1021/acs.macromol.2c00451) (abstract)
Spontaneous Crystallization for Tailoring Polymorphic Nanoscale Nickel with Superior Hardness, MK Zakaryan and SM Estalaki and S Kharatyan and AM Matzner and AS Mukasyan and TF Luo and KV Manukyan, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 12301-12312 (2022). (DOI: 10.1021/acs.jpcc.2c03612) (abstract)
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Effects of temperature and hard segment content on the interfacial mechanical properties of graphene/thermoplastic polyurethane composites: A molecular dynamics study, YY Wang and GP Zou and L Shang, COMPUTATIONAL MATERIALS SCIENCE, 213, 111635 (2022). (DOI: 10.1016/j.commatsci.2022.111635) (abstract)
Turbostratic Boron-Carbon-Nitrogen and Boron Nitride by Flash Joule Heating, WY Chen and JT Li and C Ge and Z Yuan and WA Algozeeb and PA Advincula and GH Gao and JH Chen and KX Ling and CH Choi and EA McHugh and KM Wyss and DX Luong and Z Wang and YM Han and JM Tour, ADVANCED MATERIALS, 34, 2202666 (2022). (DOI: 10.1002/adma.202202666) (abstract)
Evaporation of ultra-thin water film on hot spot with nanopillar array, XH Huang and RK Liu and ZY Liu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 182, 107807 (2022). (DOI: 10.1016/j.ijthermalsci.2022.107807) (abstract)
Does speed kill or make friction better?-Designing materials for high velocity sliding, SJ Eder and PG Grutzmacher and MR Ripoll and C Gachot and D Dini, APPLIED MATERIALS TODAY, 29, 101588 (2022). (DOI: 10.1016/j.apmt.2022.101588) (abstract)
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Predicting path-dependent diffusion barrier spectra in vast compositional space of multi-principal element alloys via convolutional neural networks, Z Fan and B Xing and PH Cao, ACTA MATERIALIA, 237, 118159 (2022). (DOI: 10.1016/j.actamat.2022.118159) (abstract)
Theoretical investigation on two-dimensional conjugated aromatic polymer membranes for high-efficiency hydrogen separation: The effects of pore size and interaction, WR Zhai and MH Wang and S Liu and SY Xu and H Dong and L Wang and SX Wei and ZJ Wang and SY Liu and XQ Lu, SEPARATION AND PURIFICATION TECHNOLOGY, 299, 121674 (2022). (DOI: 10.1016/j.seppur.2022.121674) (abstract)
Atomistically-informed modeling of point defect clustering and evolution in irradiated ThO2, SK Mazumder and MKS Singh and T Kumagai and A El-Azab, CHEMICAL PHYSICS, 562, 111645 (2022). (DOI: 10.1016/j.chemphys.2022.111645) (abstract)
Structure--property relationship and chemical durability of magnesium- containing borosilicate glasses with insight from topological constraints, N Bisbrouck and M Micoulaut and JM Delaye and S Gin and F Angeli, NPJ MATERIALS DEGRADATION, 6, 58 (2022). (DOI: 10.1038/s41529-022-00268-8) (abstract)
Extemporaneous Mechanochemistry: Shock-Wave-Induced Ultrafast Chemical Reactions Due to Intramolecular Strain Energy, BW Hamilton and MP Kroonblawd and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 6657-6663 (2022). (DOI: 10.1021/acs.jpclett.2c01798) (abstract)
Molecular dynamics simulations of displacement cascade near precipitate in zirconium alloys, X Wang and J Tang and XB Tian and WT Jiang and QY Wang and HD Fan, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 525, 67-74 (2022). (DOI: 10.1016/j.nimb.2022.06.004) (abstract)
Developing Dawson-Type Polyoxometalates Used as Highly Efficient Catalysts for Lignocellulose Transformation, ZH Li and YM Li and YN Chen and QW Wang and M Jadoon and XH Yi and XZ Duan and XH Wang, ACS CATALYSIS, 12, 9213-9225 (2022). (DOI: 10.1021/acscatal.2c01808) (abstract)
Enhanced thermal stability of nanocrystalline Cu-Al alloy by nanotwin and nanoprecipitate, K Sikdar and B Roy and A Mahata and D Roy, JOURNAL OF ALLOYS AND COMPOUNDS, 922, 166273 (2022). (DOI: 10.1016/j.jallcom.2022.166273) (abstract)
A triatomic carbon and derived pentacarbides with superstrong mechanical properties, BC Luo and LW Wu and ZL Zhang and GW Li and EK Tian, ISCIENCE, 25, 104712 (2022). (DOI: 10.1016/j.isci.2022.104712) (abstract)
Unraveling the mechanisms of aluminum solidification under hyper- gravity condition from molecular dynamics simulations, XS Guo and XL Gan and HY Niu and BW Huang and WY Hu, JOURNAL OF APPLIED PHYSICS, 132, 025101 (2022). (DOI: 10.1063/5.0090633) (abstract)
Feasibility study of Mg storage in a bilayer silicene anode via application of an external electric field, S Ahsan and A Rauf and MFN Taufique and H Al Jame and S Sarker and SS Nishat and MT Islam and AF Islam and MR Jani and MS Islam and KM Shorowordi and S Ahmed, RSC ADVANCES, 12, 20583-20598 (2022). (DOI: 10.1039/d2ra02475f) (abstract)
Machine-learning effective many-body potentials for anisotropic particles using orientation-dependent symmetry functions, G Campos- Villalobos and G Giunta and S Marin-Aguilar and M Dijkstra, JOURNAL OF CHEMICAL PHYSICS, 157, 024902 (2022). (DOI: 10.1063/5.0091319) (abstract)
Combined Simulation and Experimental Study of Polyampholyte Solution Properties: Effects of Charge Ratio, Hydrophobic Groups, and Polymer Concentration, WA Zhang and YC Ma and ND Posey and MJ Lueckheide and VM Prabhu and JF Douglas, MACROMOLECULES, 55, 6750-6761 (2022). (DOI: 10.1021/acs.macromol.2c00977) (abstract)
Molecular Dynamics Simulation on the Wettability of Nanoscale Wrinkles: High Water Adhesion of Rose Petals, JW Shao and YG Huang and MR Zhao and Y Yang and YL Zheng and R Zhu, LANGMUIR, 38, 8854-8861 (2022). (DOI: 10.1021/acs.langmuir.2c00974) (abstract)
Molecular dynamics study of water and ion behaviors of mixed salts solutions on extended quartz surface, B Liu and Y Yao and Q Li and PP Lan and Y Fan and WX Li, JOURNAL OF APPLIED PHYSICS, 132, 024701 (2022). (DOI: 10.1063/5.0093885) (abstract)
Friedel's salt: Temperature dependence of thermoelastic properties, T Honorio and H Carasek and O Cascudo, CEMENT AND CONCRETE RESEARCH, 160, 106904 (2022). (DOI: 10.1016/j.cemconres.2022.106904) (abstract)
Co-doping studies to enhance the life and electro-chemo-mechanical properties of the LiMn2O4 cathode using multi-scale modeling and neuro- computing techniques, R Tyagi and S Srinivasan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 18645-18666 (2022). (DOI: 10.1039/d2cp02304k) (abstract)
Properly-tuned continuum and atomistic models for vibrational analysis of the silicon nanoplates, J Azadbakht and HN Pishkenari, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 229, 107517 (2022). (DOI: 10.1016/j.ijmecsci.2022.107517) (abstract)
Impact of oxidants O-2, H2O, and CO2 on graphene oxidation: A critical comparison of reaction kinetics and gasification behavior, Z Liang and R Khanna and KJ Li and F Guo and Y Ma and H Zhang and YS Bu and ZS Bi and JL Zhang, CHEMICAL ENGINEERING JOURNAL, 450, 138045 (2022). (DOI: 10.1016/j.cej.2022.138045) (abstract)
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Fluctuating bonding leads to glass-like thermal conductivity in perovskite rare-earth tantalates, JW Che and XY Liu and XZ Wang and Q Zhang and GY Liang and SL Zhang, ACTA MATERIALIA, 237, 118162 (2022). (DOI: 10.1016/j.actamat.2022.118162) (abstract)
Molecular dynamics simulation for quantitative characterization of wettability transition on silica surface, ZH Wang and C Yu and JF Zhao and P Guo and H Liu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 19, 4371-4380 (2022). (DOI: 10.1016/j.jmrt.2022.06.161) (abstract)
Molecular dynamics simulations of cRGD-conjugated PEGylated TiO2 nanoparticles for targeted photodynamic therapy, P Siani and G Frigerio and E Donadoni and C Di Valentin, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 627, 126-141 (2022). (DOI: 10.1016/j.jcis.2022.07.045) (abstract)
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Failure modes and mechanisms of layered h-BN under local energy injection, P Liu and QX Pei and YW Zhang, SCIENTIFIC REPORTS, 12, 11860 (2022). (DOI: 10.1038/s41598-022-16199-y) (abstract)
Phase-separated Ca and Mg-based nanoparticles in SiO2 glass investigated by molecular dynamics simulations, J Fourmont and W Blanc and D Guichaoua and S Chaussedent, SCIENTIFIC REPORTS, 12, 11959 (2022). (DOI: 10.1038/s41598-022-16139-w) (abstract)
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Effects of Electrostatic Interactions on Kapitza Resistance in Hexagonal Boron Nitride-Water Interfaces, S Alosious and SK Kannam and SP Sathian and BD Todd, LANGMUIR, 38, 8783-8793 (2022). (DOI: 10.1021/acs.langmuir.2c00637) (abstract)
Formation and Dissolution of Surface Metal Carbonate Complexes: Implications for Interfacial Carbon Mineralization in Metal Silicates, S Zare and A Funk and MJA Qomi, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 11574-11584 (2022). (DOI: 10.1021/acs.jpcc.2c02981) (abstract)
From Networked to Isolated: Observing Water Hydrogen Bonds in Concentrated Electrolytes with Two-Dimensional Infrared Spectroscopy, NHC Lewis and B Dereka and Y Zhang and EJ Maginn and A Tokmakoff, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c03341) (abstract)
Composition Dependence of the Atomic Structures and Properties of Sodium Aluminosilicate Glasses: Molecular Dynamics Simulations with Reactive and Nonreactive Potentials, J Kalahe and M Ono and S Urata and JC Du, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 5326-5342 (2022). (DOI: 10.1021/acs.jpcb.2c02292) (abstract)
Understanding oxide ion transport in yttria stabilized zirconia: fresh insights from molecular dynamics simulations, S Madhual and K Pramanik and PP Kumar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 18281-18290 (2022). (DOI: 10.1039/d2cp01377k) (abstract)
Investigation of the Complexation between 4-Aminoazobenzene and Cucurbit7uril through a Combined Spectroscopic, Nuclear Magnetic Resonance, and Molecular Simulation Studies, S Sarraute and AS Biesse- Martin and J Devemy and A Dequidt and C Bonal and P Malfreyt, ACS OMEGA, 7, 25013-25021 (2022). (DOI: 10.1021/acsomega.2c00499) (abstract)
2D lamellar membrane with nanochannels synthesized by bottom-up assembly approach for the superior photocatalytic hydrogen evolution, WM Zhou and YT Wu and HQ Huang and MX Zhang and XH Sun and ZQ Wang and F Zhao and HY Zhang and TF Xie and M An and LW Wang and ZH Yuan, RENEWABLE & SUSTAINABLE ENERGY REVIEWS, 168, 112767 (2022). (DOI: 10.1016/j.rser.2022.112767) (abstract)
Multiscale crystal plasticity finite element model for investigating the irradiation hardening and defect evolution mechanism of A508-3 steel, PD Lin and JF Nie and MD Liu, NUCLEAR MATERIALS AND ENERGY, 32, 101214 (2022). (DOI: 10.1016/j.nme.2022.101214) (abstract)
Molecular simulations on the continuous methane desorption in illite nanoslits, DB Wang and N Li and L Wen and L Zhang and ML Yang, FUEL, 328, 125207 (2022). (DOI: 10.1016/j.fuel.2022.125207) (abstract)
Machine Learning-Assisted Phase Transition Temperatures from Generalized Replica Exchange Simulations of Dry Martini Lipid Bilayers, ZA Piskulich and Q Cui, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 6481-6486 (2022). (DOI: 10.1021/acs.jpclett.2c01654) (abstract)
Preferred Interfacial Alignment in the Pd@HKUST1 System and the Role of the MOF to Affect Charge Transfer to Pd Nanoparticles, RF Heden and P Clancy, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 11709-11714 (2022). (DOI: 10.1021/acs.jpcc.2c00021) (abstract)
Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction, S Markutsya and A Haley and MS Gordon, ACS OMEGA, 7, 25898-25904 (2022). (DOI: 10.1021/acsomega.2c03857) (abstract)
A molecular dynamics study on the structural and mechanical properties of pyrophyllite and M-Montmorillonites (M = Na, K, Ca, and Ba), ZF Han and H Yang and MH Bu and MC He, CHEMICAL PHYSICS LETTERS, 803, 139848 (2022). (DOI: 10.1016/j.cplett.2022.139848) (abstract)
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2D CuBDC and IRMOF-1 as reverse osmosis membranes for seawater desalination: A molecular dynamics study, TZX Hong and HT Kieu and LM You and H Zheng and AWK Law and K Zhou, APPLIED SURFACE SCIENCE, 601, 154088 (2022). (DOI: 10.1016/j.apsusc.2022.154088) (abstract)
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In situ inelastic neutron scattering of mixed CH4-CO2 hydrates, BR Cladek and AJ Ramirez-Cuesta and SM Everett and MT McDonnell and L Daemen and YQ Cheng and PHBB Carvalho and C Tulk and MG Tucker and DJ Keffer and CJ Rawn, FUEL, 327, 125197 (2022). (DOI: 10.1016/j.fuel.2022.125197) (abstract)
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Dissipative particle dynamics simulation study on ATRP-brush modification of variably shaped surfaces and biopolymer adsorption, S Shrivastava and Ifra and S Saha and A Singh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 17986-18003 (2022). (DOI: 10.1039/d2cp01749k) (abstract)
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Molecular dynamics study on wetting characteristics of lead droplet on iron surface at high temperatures, CJ Zhao and YK Lin and XM Wu, MATERIALS TODAY COMMUNICATIONS, 32, 103968 (2022). (DOI: 10.1016/j.mtcomm.2022.103968) (abstract)
Evolution path of metallic glasses under extensive cryogenic thermal cycling: Rejuvenation or relaxation?, LL Wang and Z Wang and W Chu and X Zhao and LA Hu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 850, 143551 (2022). (DOI: 10.1016/j.msea.2022.143551) (abstract)
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Femtosecond laser sintering Al nanoparticles: A multiscale investigation of combined molecular dynamics simulation and two- temperature model, JW Guo and PF Ji and L Jiang and G Lin and Y Meng, POWDER TECHNOLOGY, 407, 117682 (2022). (DOI: 10.1016/j.powtec.2022.117682) (abstract)
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Atomistic investigation of cavitation and ablation in tantalum foils under irradiation with x-rays approaching 5 keV, MJ Duff and PG Heighway and JD McHardy and A D'Souza and RS McWilliams and JS Wark and MI McMahon, PHYSICAL REVIEW B, 106, 024107 (2022). (DOI: 10.1103/PhysRevB.106.024107) (abstract)
Intrinsic stacking fault energy and mechanism for deformation twin formation of solid solution matrix in Ni-based superalloys, JJ Chen and YT Ding and X Zhang and YB Gao and YJ Ma, VACUUM, 203, 111322 (2022). (DOI: 10.1016/j.vacuum.2022.111322) (abstract)
Pressure effects on the dynamics and glass formation of Cu-Ag eutectic melt, B Wu and L Kong and W Liu and L Yang and J Li, JOURNAL OF NON- CRYSTALLINE SOLIDS, 594, 121800 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121800) (abstract)
Unveiling the boson peak from local geometric distortion in a metallic glass, H Kang and YH Zhang and XQ Lu and SP Pan and J Wang and SD Feng and LM Wang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 594, 121804 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121804) (abstract)
Atomistic investigation on grain boundary effect on helium segregation and clustering in iron, YJ Sun and L Peng and JY Shi and LL Li, JOURNAL OF NUCLEAR MATERIALS, 569, 153891 (2022). (DOI: 10.1016/j.jnucmat.2022.153891) (abstract)
A kinetic transition from peritectic crystallization to amorphous solidification of rapidly quenched refractory Nb-Ni alloy, J Zhao and M Li and H Wang and B Wei, ACTA MATERIALIA, 237, 118127 (2022). (DOI: 10.1016/j.actamat.2022.118127) (abstract)
Modeling of precipitate strengthening with near-chemical accuracy: case study of Al-6xxx alloys, Y Hu and WA Curtin, ACTA MATERIALIA, 237, 118144 (2022). (DOI: 10.1016/j.actamat.2022.118144) (abstract)
Misfolding-Associated Exposure of Natively Buried Residues in Mutant SOD1 Facilitates Binding to TRAF6, P Garg and S Semmler and C Baudouin and C Vande Velde and SS Plotkin, JOURNAL OF MOLECULAR BIOLOGY, 434, 167697 (2022). (DOI: 10.1016/j.jmb.2022.167697) (abstract)
Optimization of Thermal Conductance at Interfaces Using Machine Learning Algorithms, S Rustam and M Schram and ZX Lu and AM Chaka and WS Rosenthal and J Pfaendtner, ACS APPLIED MATERIALS & INTERFACES, 14, 32590-32597 (2022). (DOI: 10.1021/acsami.1c23222) (abstract)
A reactive molecular dynamics study of the effects of an electric field on n-dodecane combustion, EM Kritikos and A Lele and ACT van Duin and A Giusti, COMBUSTION AND FLAME, 244, 112238 (2022). (DOI: 10.1016/j.combustflame.2022.112238) (abstract)
Atomistic modelling approaches to understanding the interfaces of ionic liquid electrolytes for batteries and electrochemical devices, FF Chen, CURRENT OPINION IN ELECTROCHEMISTRY, 35, 101086 (2022). (DOI: 10.1016/j.coelec.2022.101086) (abstract)
Designing and fabricating nanopolymer composites beyond traditional polymer nanocomposites toward fuel saving of automobile tires, TK Yue and ZY Zhang and S Li and HH Zhao and PW Duan and GG Zhang and LQ Zhang and J Liu, NANO ENERGY, 101, 107584 (2022). (DOI: 10.1016/j.nanoen.2022.107584) (abstract)
Fracture mechanisms of Ni-Al interfaces-A nanoscale view, S Kolli and E Yousefi and YQ Sun and A Kunwar and MX Guo and N Moelans and M Seefeldt and D Seveno, MATERIALS TODAY COMMUNICATIONS, 32, 103967 (2022). (DOI: 10.1016/j.mtcomm.2022.103967) (abstract)
Study on sintering mechanism and mechanical properties of Fe-Ni elastocaloric refrigeration alloy through molecular dynamics simulation, XF Li and YJ Shi and TT Chen and SY Wang and KJ Fan, MATERIALS TODAY COMMUNICATIONS, 32, 103913 (2022). (DOI: 10.1016/j.mtcomm.2022.103913) (abstract)
Ultrahigh strain rate-activated superplastic forming of aluminum and gold nanometals, J Liu and YL He and M Xia and YW Hu, MATERIALS & DESIGN, 221, 110910 (2022). (DOI: 10.1016/j.matdes.2022.110910) (abstract)
Hydrogen Diffusion in Clay Slit: Implications for the Geological Storage, JY Liu and S Wang and F Javadpour and QH Feng and LM Cha, ENERGY & FUELS, 36, 7651-7660 (2022). (DOI: 10.1021/acs.energyfuels.2c01189) (abstract)
Two-Layer Silicene on the SiC Substrate: Lithiation Investigation in the Molecular Dynamics Experiment, AY Galashev and OR Rakhmanova, CHEMPHYSCHEM, 23, e202200250 (2022). (DOI: 10.1002/cphc.202200250) (abstract)
Rayleigh-Taylor instability in strongly coupled plasma, R Wani and A Mir and F Batool and S Tiwari, SCIENTIFIC REPORTS, 12, 11557 (2022). (DOI: 10.1038/s41598-022-15725-2) (abstract)
Crystal nucleation and growth processes in Cu-rich glass-forming Cu-Zr alloys, AKA Lu and DV Louzguine-Luzgin, JOURNAL OF CHEMICAL PHYSICS, 157, 014506 (2022). (DOI: 10.1063/5.0097023) (abstract)
Comparative molecular dynamics simulations of thermal conductivities of aqueous and hydrocarbon nanofluids, A Loya and A Najib and F Aziz and A Khan and GG Ren and K Luo and A Loya, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 13, 620-628 (2022). (DOI: 10.3762/bjnano.13.54) (abstract)
Atomic perspective of contact protection in graphene-coated high- entropy films, HC Xie and ZC Ma and HW Zhao and LQ Ren, TRIBOLOGY INTERNATIONAL, 174, 107748 (2022). (DOI: 10.1016/j.triboint.2022.107748) (abstract)
Carbon-based nano lattice hybrid structures: Mechanical and thermal properties, U Degirmenci and M Kirca, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 144, 115392 (2022). (DOI: 10.1016/j.physe.2022.115392) (abstract)
Rational Design of Smart Metal-Organic Frameworks for Light-Modulated Gas Transport, PY Liu and ZQ Tian and L Chen, ACS APPLIED MATERIALS & INTERFACES, 14, 32009-32017 (2022). (DOI: 10.1021/acsami.2c07124) (abstract)
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Effect of electric field on water free energy in graphene nanochannel, DZ Huang and SW Wu and GP Xiong and TF Luo, JOURNAL OF APPLIED PHYSICS, 132, 015104 (2022). (DOI: 10.1063/5.0080876) (abstract)
Ion Specificity of Confined Ion-Water Structuring and Nanoscale Surface Forces in Clays, F Dragulet and A Goyal and K Ioannidou and RJM Pellenq and E Del Gado, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 4977-4989 (2022). (DOI: 10.1021/acs.jpcb.2c017384977) (abstract)
Supercritical CO2 Breaking Through a Water Bridge and Enhancing Shale Oil Recovery: A Molecular Dynamics Simulation Study, B Liu and WY Liu and ZM Pan and LY Yu and ZY Xie and GZ Lv and PH Zhao and DM Chen and WJ Fang, ENERGY & FUELS, 36, 7558-7568 (2022). (DOI: 10.1021/acs.energyfuels.2c01547) (abstract)
Self-assembled morphologies of polyelectrolyte-grafted nanoparticles directed by oppositely charged polymer matrices, QH Hao and J Cheng and F Yang and HG Tan, RSC ADVANCES, 12, 19726-19735 (2022). (DOI: 10.1039/d2ra00867j) (abstract)
Determining the interlayer shearing in twisted bilayer MoS2 by nanoindentation, YF Sun and YJ Wang and EZ Wang and BL Wang and HY Zhao and YP Zeng and QH Zhang and YH Wu and L Gu and XY Li and K Liu, NATURE COMMUNICATIONS, 13, 3898 (2022). (DOI: 10.1038/s41467-022-31685-7) (abstract)
Unravelling the alkali transport properties in nanocrystalline A(3)OX (A = Li, Na, X = Cl, Br) solid state electrolytes. A theoretical prediction, L Van Duong and MT Nguyen and YA Zulueta, RSC ADVANCES, 12, 20029-20036 (2022). (DOI: 10.1039/d2ra03370d) (abstract)
Computational indentation in highly cross-linked polymer networks, MK Maurya and C Ruscher and D Mukherji and MK Singh, PHYSICAL REVIEW E, 106, 014501 (2022). (DOI: 10.1103/PhysRevE.106.014501) (abstract)
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Thermal conductivities of hydrogen encapsulated boron nitride and hybrid boron nitride-carbon nanotubes using molecular dynamics simulations, JFN Dethan and JJ Yeo and MA Rhamdhani and V Swamy, MATERIALS TODAY COMMUNICATIONS, 32, 103947 (2022). (DOI: 10.1016/j.mtcomm.2022.103947) (abstract)
Uniaxial ratcheting behavior and molecular dynamics simulation evaluation of 316LN stainless steel, C Hong and T Chen and ZH Li and AB Du and M Liu and P Liu and YH Lu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 849, 143535 (2022). (DOI: 10.1016/j.msea.2022.143535) (abstract)
Quantifying the atomistic free-volume morphology of materials with graph theory, J Chapman and N Goldman, COMPUTATIONAL MATERIALS SCIENCE, 213, 111623 (2022). (DOI: 10.1016/j.commatsci.2022.111623) (abstract)
Molecular models of hematite, goethite, kaolinite, and quartz: Surface terminations, ionic interactions, nano topography, and water coordination, LO Filippov and LA Silva and AM Pereira and LC Bastos and JCG Correia and K Silva and A Picarra and Y Foucaud, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 650, 129585 (2022). (DOI: 10.1016/j.colsurfa.2022.129585) (abstract)
Gas Adsorption Capacity of Type-II Kerogen at a Varying Burial Depth, H Wu and L Wen and L Zhang and DB Wang and N Li and ML Yang, ENERGY & FUELS, 36, 7472-7482 (2022). (DOI: 10.1021/acs.energyfuels.2c01176) (abstract)
Effect of deformation conditions on compression phase transformation of AZ31, QH Yang and BW Yang and ZB Chu and C Xue and YG Li and LF Tuo and H Gao, NANOTECHNOLOGY REVIEWS, 11, 2547-2564 (2022). (DOI: 10.1515/ntrev-2022-0151) (abstract)
Molecular Dynamics Simulations of Polymer Nanocomposites Welding: Interfacial Structure, Dynamics and Strength, RS Chen and ZY Zhang and MY Zhou and Y Han and FZ Li and J Liu and LQ Zhang, MACROMOLECULAR RAPID COMMUNICATIONS, 43, 2200221 (2022). (DOI: 10.1002/marc.202200221) (abstract)
Controlling polymorphism: general discussion, R Cedeno and A Cruz- Cabeza and R Drummond-Brydson and MK Dudek and K Edkins and K Fichthorn and AR Finney and I Ford and JM Galloway and R Grossier and J Kim and C Kuttner and L Maini and F Meldrum and M Miller and P Morris and SON Lill and B Pokroy and S Price and IB Rietveld and J Rimer and K Roberts and J Rogal and M Salvalaglio and J Sefcik and WH Sun and S Veesler and P Vekilov and H Wheatcroft and M Whittaker and R Zhao, FARADAY DISCUSSIONS, 235, 508-535 (2022). (DOI: 10.1039/d2fd90023h) (abstract)
Molecular dynamics simulation of bubble nucleation in hydrophilic nanochannels by surface heating, M Gupta and SC Maroo, MOLECULAR SIMULATION, 48, 1356-1361 (2022). (DOI: 10.1080/08927022.2022.2092616) (abstract)
Molecular dynamics study of domain switching dynamics in KNbO3 and BaTiO3, R Khadka and P Keblinski, JOURNAL OF MATERIALS SCIENCE, 57, 12929-12946 (2022). (DOI: 10.1007/s10853-022-07407-1) (abstract)
Virtual diffraction simulations using the quasi-coarse-grained dynamics method to understand and interpret plasticity contributions during in situ shock experiments, A Mishra and K Ma and AM Dongare, JOURNAL OF MATERIALS SCIENCE, 57, 12782-12796 (2022). (DOI: 10.1007/s10853-022-07365-8) (abstract)
Local inversion of the chemical environment representations, M Cobelli and P Cahalane and S Sanvito, PHYSICAL REVIEW B, 106, 035402 (2022). (DOI: 10.1103/PhysRevB.106.035402) (abstract)
Large-Area Uniaxial-Oriented Growth of Free-Standing Thin Films at the Liquid-Air Interface with Millimeter-Sized Grains, WG Zhu and YM Zhang and JH Shen and YF Shi and MX Li and J Lian, ACS NANO, 16, 11802-11814 (2022). (DOI: 10.1021/acsnano.1c07662) (abstract)
Unravelling free volume in branched-cation ionic liquids based on silicon, E Bakis and K Goloviznina and ICM Vaz and D Sloboda and D Hazens and V Valkovska and I Klimenkovs and A Padua and MC Gomes, CHEMICAL SCIENCE, 13, 9062-9073 (2022). (DOI: 10.1039/d2sc01696f) (abstract)
Probing the stochastic fracture behavior of twisted bilayer graphene: Efficient ANN based molecular dynamics simulations for complete probabilistic characterization, KK Gupta and A Roy and T Mukhopadhyay and L Roy and S Dey, MATERIALS TODAY COMMUNICATIONS, 32, 103932 (2022). (DOI: 10.1016/j.mtcomm.2022.103932) (abstract)
Molecular Simulation of Benzene Adsorption in Graphitic and Amorphous Carbon Slit Pores, EV Ivanova and A Emelianova and AF Khalizov and GY Gor, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 67, 1765-1778 (2022). (DOI: 10.1021/acs.jced.2c00063) (abstract)
Effects of local chemical ordering on defect evolution in NiFe concentrated solid solution alloy, SS Huang and J Zhang and YX Xiong and SH Ma and B Xu and SJ Zhao, JOURNAL OF NUCLEAR MATERIALS, 568, 153877 (2022). (DOI: 10.1016/j.jnucmat.2022.153877) (abstract)
Simulating the chromatin-mediated phase separation of model proteins with multiple domains, M Ancona and CA Brackley, BIOPHYSICAL JOURNAL, 121, 2600-2612 (2022). (DOI: 10.1016/j.bpj.2022.05.039) (abstract)
Molecular dynamics simulation and experimental investigation on deformation anisotropy of gallium nitride Ga-plane and N-plane nano- scratching, J Song and H Zhou and YM Xu and W Jiang and CW Zhang, SOLID STATE COMMUNICATIONS, 353, 114866 (2022). (DOI: 10.1016/j.ssc.2022.114866) (abstract)
Regulatable thermal conductivity and excellent mass transport of water- filled carbon nanotube as capillary wicks, TT Miao and ZY Liu and DS Chen and M An and WG Ma, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 195, 123211 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123211) (abstract)
Effects of graphene size and arrangement on crack propagation of graphene/aluminum composites, N Wei and SH Zhao and ZH Li and BX Ou and AP Hua and JH Zhao, ACTA PHYSICA SINICA, 71, 134702 (2022). (DOI: 10.7498/aps.71.20212203) (abstract)
Fundamentals of secondary process aids in oil sands extraction, R Manica and BL Xiang and TZ Bai and MN Ashani and JQ Li and MD Li and ZQ Zhang and QX Liu, CANADIAN JOURNAL OF CHEMICAL ENGINEERING, 100, 2682-2706 (2022). (DOI: 10.1002/cjce.24476) (abstract)
Sequence Effects on the Glass Transition of a Model Copolymer System, WF Drayer and DS Simmons, MACROMOLECULES, 55, 5926-5937 (2022). (DOI: 10.1021/acs.macromol.2c00664) (abstract)
Multiscale modeling assessment of the interfacial properties and critical aspect ratio of structurally defected graphene in polymer nanocomposites for defect engineering, D Shin and I Jeon and S Yang, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 96, 104728 (2022). (DOI: 10.1016/j.euromechsol.2022.104728) (abstract)
The grain boundary effect on shock induced spallation of polycrystalline uranium, DL Luan and YB Wang and MC Li and J Chen, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 228, 107491 (2022). (DOI: 10.1016/j.ijmecsci.2022.107491) (abstract)
Shear direction induced transition mechanism from grain boundary migration to sliding in a cylindrical copper bicrystal, AP Hua and JH Zhao, INTERNATIONAL JOURNAL OF PLASTICITY, 156, 103370 (2022). (DOI: 10.1016/j.ijplas.2022.103370) (abstract)
Strong reduction of thermal conductivity of WSe2 with introduction of atomic defects, BW Wang and XF Yan and HJ Yan and YQ Cai, NANOTECHNOLOGY, 33, 275706 (2022). (DOI: 10.1088/1361-6528/ac622d) (abstract)
Accessing negative Poisson's ratio of graphene by machine learning interatomic potentials, J Wu and E Zhou and ZZ Qin and XL Zhang and GZ Qin, NANOTECHNOLOGY, 33, 275710 (2022). (DOI: 10.1088/1361-6528/ac5cfd) (abstract)
Adenine oligomer directed synthesis of chiral gold nanoparticles, NH Cho and YB Kim and YY Lee and SW Im and RM Kim and JW Kim and SD Namgung and HE Lee and H Kim and JH Han and HW Chung and YH Lee and JW Han and KT Nam, NATURE COMMUNICATIONS, 13, 3831 (2022). (DOI: 10.1038/S41467-022-31513-y) (abstract)
Homogeneous interfacial water structure favors realizing a low-friction coefficient state, PS Ma and Y Liu and X Sang and JJ Tan and SJ Ye and LR Ma and Y Tian, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 626, 324-333 (2022). (DOI: 10.1016/j.jcis.2022.06.157) (abstract)
Interactions between screw dislocation and twin boundary in high- entropy alloy: A molecular dynamic study, D Wu and SY Shuang and YX Liang and XB Tian and GZ Kang and X Zhang, COMPUTATIONAL MATERIALS SCIENCE, 213, 111626 (2022). (DOI: 10.1016/j.commatsci.2022.111626) (abstract)
Research on optimizing strength and ductility of HfNbTaZr dual-phase high-entropy alloy by tuning chemical short-range order, S Guo and M Wang and S Sui and JQ Li and H Chen and XH Hao and XC Zhao and X Lin, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 108, 105942 (2022). (DOI: 10.1016/j.ijrmhm.2022.105942) (abstract)
Machine learning assisted insights into the mechanical strength of nanocrystalline graphene oxide, YH Xu and Q Shi and ZY Zhou and K Xu and YW Lin and Y Li and ZS Zhang and JY Wu, 2D MATERIALS, 9, 035002 (2022). (DOI: 10.1088/2053-1583/ac635d) (abstract)
Molecular dynamics study of fatigue behavior of nickel single-crystal under cyclic shear deformation and hyper-gravity condition, YD Xiao and XJ Deng and YW Ma and BW Huang and WY Hu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 055006 (2022). (DOI: 10.1088/1361-651X/ac6e7b) (abstract)
Mechanical properties of carbon nanotube reinforced polyurethane matrix using computational method: a molecular dynamics study, MH Pebdani and R Sabetvand, PHYSICA SCRIPTA, 97, 075402 (2022). (DOI: 10.1088/1402-4896/ac6cae) (abstract)
Using geophysical data to quantify stress transmission in gap-graded granular materials, M Otsubo and R Kuwano and C O'Sullivan and T Shire, GEOTECHNIQUE, 72, 565-582 (2022). (DOI: 10.1680/jgeot.19.P.334) (abstract)
Computational analysis of mechanical behavior and potential energy of thermoresponsive copper-tantalum nanoalloy, MK Gupta and V Panwar and RP Mahapatra, JOURNAL OF MOLECULAR MODELING, 28, 187 (2022). (DOI: 10.1007/s00894-022-05183-y) (abstract)
Temperature-induced different deformation mechanisms for compressive behavior of nanotwinned Cu: molecular dynamics simulation, ZL Yang and XY Ding and Y Yang and SA Cao, JOURNAL OF NANOPARTICLE RESEARCH, 24, 127 (2022). (DOI: 10.1007/s11051-022-05514-3) (abstract)
Interfacial interaction-driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations, ZY Lou and C Cheng and YQ Cui and H Tian, JOURNAL OF MOLECULAR MODELING, 28, 189 (2022). (DOI: 10.1007/s00894-022-05177-w) (abstract)
Deformation mechanisms of nano-twinned Ag-doped Cu alloys with grain boundary affect zone segregation, G Li and FT Li and QX Cai and RP Wang and F Zhang, JOURNAL OF NANOPARTICLE RESEARCH, 24, 134 (2022). (DOI: 10.1007/s11051-022-05511-6) (abstract)
Computational analysis on mechanical property reinforcement of nylon 6 polymer and nanofiller dispersion through addition of CNT/Graphene/CNT- Graphene nanofillers, MR Roth and WA Pisani and DN Wedgeworth and JK Newman and MK Shukla, JOURNAL OF POLYMER RESEARCH, 29, 294 (2022). (DOI: 10.1007/s10965-022-03147-7) (abstract)
X-ray diffraction study and molecular dynamic simulation of liquid Al- Cu alloys: a new data and interatomic potentials comparison, YO Kashyrina and AS Muratov and VP Kazimirov and OS Roik, JOURNAL OF MOLECULAR MODELING, 28, 203 (2022). (DOI: 10.1007/s00894-022-05181-0) (abstract)
Viscosity in water from first-principles and deep-neural-network simulations, C Malosso and LF Zhang and R Car and S Baroni and D Tisi, NPJ COMPUTATIONAL MATERIALS, 8, 139 (2022). (DOI: 10.1038/s41524-022-00830-7) (abstract)
Anisotropic Mechanics of 2D Materials, ZD Gao and ZHY Jiang and JD Li and BW Li and YY Long and XM Li and J Yin and WL Guo, ADVANCED ENGINEERING MATERIALS, 24, 2200519 (2022). (DOI: 10.1002/adem.202200519) (abstract)
Study of brine-halite phase separation through optical constringence and molecular dynamics, VM Lenart and LS de Lara and SL Gomez and RF Turchiello, EUROPEAN PHYSICAL JOURNAL E, 45, 57 (2022). (DOI: 10.1140/epje/s10189-022-00214-1) (abstract)
Ultrafast Modulation of the Molten Metal Surface Tension under Femtosecond Laser Irradiation, CH Li and HT Liang and Y Yang and ZY Yu and X Zhang and XM Ma and WL Lu and ZR Sun and Y Cheng, CHINESE PHYSICS LETTERS, 39, 077901 (2022). (DOI: 10.1088/0256-307X/39/7/077901) (abstract)
Fluid-Driven Transport of Round Sediment Particles: From Discrete Simulations to Continuum Modeling, Q Zhang and E Deal and JT Perron and JG Venditti and SJ Benavides and M Rushlow and K Kamrin, JOURNAL OF GEOPHYSICAL RESEARCH-EARTH SURFACE, 127, e2021JF006504 (2022). (DOI: 10.1029/2021JF006504) (abstract)
Method to determine the electron-ion temperature relaxation rate from test particle distributions, DJ Bernstein and SD Baalrud, PHYSICS OF PLASMAS, 29, 072705 (2022). (DOI: 10.1063/5.0093797) (abstract)
Optimizing the fracture toughness of a dual cross-linked hydrogel via molecular dynamics simulation, N Hu and YM Wang and RB Ma and WF Zhang and B Li and XY Zhao and LQ Zhang and YY Gao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 17605-17614 (2022). (DOI: 10.1039/d2cp02478k) (abstract)
Deformation of Copper Nanowire under Coupled Tension-Torsion Loading, HQ Lu and B Dong and JQ Zhang and CF Lu and HF Zhan, NANOMATERIALS, 12, 2203 (2022). (DOI: 10.3390/nano12132203) (abstract)
Thermophoresis and thermal orientation of Janus nanoparticles in thermal fields, F Bresme and JD Olarte-Plata and A Chapman and P Albella and C Green, EUROPEAN PHYSICAL JOURNAL E, 45, 59 (2022). (DOI: 10.1140/epje/s10189-022-00212-3) (abstract)
Mechanical Properties of Single-Crystal Calcite and Their Temperature and Strain-Rate Effects, CC Luo and XH Yang and J Li, MATERIALS, 15, 4613 (2022). (DOI: 10.3390/ma15134613) (abstract)
Highly Selective Semihydrogenation via a Wettability-Regulated Mass Transfer Process, M Zhang and X Duan and Y Zhu and Y Yan and T Zhao and M Liu and L Jiang, ACS CATALYSIS, 12, 8494-8502 (2022). (DOI: 10.1021/acscatal.2c01325) (abstract)
Exploring the Impact of the Linker Length on Heat Transport in Metal- Organic Frameworks, S Wieser and T Kamencek and R Schmid and N Bedoya- Martinez and E Zojer, NANOMATERIALS, 12, 2142 (2022). (DOI: 10.3390/nano12132142) (abstract)
Study on the Hydrogen Embrittlement of Nanograined Materials with Different Grain Sizes by Atomistic Simulation, JQ Li and ZY Wu and F Wang and L Zhang and CL Zhou and C Lu and L Teng and QF Lin, MATERIALS, 15, 4589 (2022). (DOI: 10.3390/ma15134589) (abstract)
Maximizing friction by liquid flow clogging in confinement, S Chen and ZJ Guo and HG Zhang and I Pagonabarraga and XR Zhang, EUROPEAN PHYSICAL JOURNAL E, 45, 60 (2022). (DOI: 10.1140/epje/s10189-022-00208-z) (abstract)
Classical molecular dynamic simulations and modeling of inverse bremsstrahlung heating in low Z weakly coupled plasmas, R Devriendt and O Poujade, PHYSICS OF PLASMAS, 29, 073301 (2022). (DOI: 10.1063/5.0091662) (abstract)
Atomistic understanding of incipient plasticity in BCC refractory high entropy alloys, XR Liu and DP Hua and W Wang and Q Zhou and S Li and JQ Shi and YX He and HF Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 920, 166058 (2022). (DOI: 10.1016/j.jallcom.2022.166058) (abstract)
Shape Transformations and Self-Assembly of Hairy Particles under Confinement, M Borowko and T Staszewski, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 7919 (2022). (DOI: 10.3390/ijms23147919) (abstract)
Atomistic Investigation of the Titanium Carbide MXenes under Impact Loading, K Xia and HF Zhan and XJ Zhang and ZY Li, NANOMATERIALS, 12, 2456 (2022). (DOI: 10.3390/nano12142456) (abstract)
Mechanical Load-Induced Atomic-Scale Deformation Evolution and Mechanism of SiC Polytypes Using Molecular Dynamics Simulation, HX Wang and S Gao and RK Kang and XG Guo and HG Li, NANOMATERIALS, 12, 2489 (2022). (DOI: 10.3390/nano12142489) (abstract)
Study on Nanoporous Graphene-Based Hybrid Architecture for Surface Bonding, XH Song and MX Chen and JS Zhang and R Zhang and W Zhang, NANOMATERIALS, 12, 2483 (2022). (DOI: 10.3390/nano12142483) (abstract)
The Microstructural Evolution of Nickel Single Crystal under Cyclic Deformation and Hyper-Gravity Conditions: A Molecular Dynamics Study, XJ Deng and YD Xiao and YW Ma and BW Huang and WY Hu, METALS, 12, 1128 (2022). (DOI: 10.3390/met12071128) (abstract)
Interatomic Potential for InP, D Chrobak and A Majtyka-Pilat and G Ziolkowski and A Chrobak, MATERIALS, 15, 4960 (2022). (DOI: 10.3390/ma15144960) (abstract)
Effect of anharmonicity on the thermal conductivity of amorphous silica, XY Zhu and C Shao, PHYSICAL REVIEW B, 106, 014305 (2022). (DOI: 10.1103/PhysRevB.106.014305) (abstract)
High-resolution simulations of chromatin folding at genomic rearrangements in malignant B cells provide mechanistic insights into proto-oncogene deregulation, D Rico and D Kent and N Karataraki and A Mikulasova and R Berlinguer-Palmini and BA Walker and BM Javierre and LJ Russell and CA Brackley, GENOME RESEARCH, 32, 1355-1366 (2022). (DOI: 10.1101/gr.276028.121) (abstract)
Structural, Dynamic, and Vibrational Properties of NaNO2 Aqueous Solution from Classical Molecular Dynamics, EV Tararushkin, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 1439-1444 (2022). (DOI: 10.1134/S0036024422070305) (abstract)
Autocorrelation Functions of the Translational and Rotational Velocities of Water, VP Voloshin and YI Naberukhin, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 1415-1418 (2022). (DOI: 10.1134/S0036024422070342) (abstract)
Research on solid-phase sintering mechanism and mechanical properties of Fe9.5Co (at%) elastocaloric refrigeration alloy through molecular dynamics simulation, XF Li and YJ Shi and JX Chen and JY An and Q Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 19, 2314-2329 (2022). (DOI: 10.1016/j.jmrt.2022.05.163) (abstract)
Protein structural bioinformatics: An overview, VD Paiva and ID Gomes and CR Monteiro and MV Mendonca and PM Martins and CA Santana and V Goncalves-Almeida and SC Izidoro and RC de Melo-Minardi and SD Silveira, COMPUTERS IN BIOLOGY AND MEDICINE, 147, 105695 (2022). (DOI: 10.1016/j.compbiomed.2022.105695) (abstract)
Effect of Grain Size and Twin Boundary Spacing on Plastic Deformation of Nano-polycrystalline Al Alloy by Molecular Dynamics Study, JQ Ren and D Yang and Q Wang and XF Lu and XD Zhang and HT Xue and FL Tang and YT Ding, RARE METAL MATERIALS AND ENGINEERING, 51, 2436-2445 (2022). (abstract)
Richtmyer-Meshkov instability with ionization at extreme impact conditions, SH Huang and JW Zhang and JC Ding and XS Luo, PHYSICS OF FLUIDS, 34, 072101 (2022). (DOI: 10.1063/5.0095991) (abstract)
Evaluation of different particle-actuation modes in molecular dynamics and their impact on nanoscale flow behaviors, QS Guan and BC Shan and RX Wang and G Feng and ZL Guo, PHYSICS OF FLUIDS, 34, 072006 (2022). (DOI: 10.1063/5.0097328) (abstract)
Hypocrystalline ceramic aerogels for thermal insulation at extreme conditions, JR Guo and SB Fu and YP Deng and X Xu and S Laima and DZ Liu and PY Zhang and J Zhou and H Zhao and HX Yu and SX Dang and JI Zhang and YD Zhao and H Li and XF Duan, NATURE, 606, 909-+ (2022). (DOI: 10.1038/s41586-022-04784-0) (abstract)
Scaling laws in fragmentation kinetics, A Osinsky and N Brilliantov, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 603, 127785 (2022). (DOI: 10.1016/j.physa.2022.127785) (abstract)
Atomic modeling assessment of the interaction distance and effective bias for small defect clusters absorption at a void in BCC Fe, YH Wang and F Gao and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 568, 153882 (2022). (DOI: 10.1016/j.jnucmat.2022.153882) (abstract)
The Effects of Temperature and Impact Velocity on the Shock Wave Response of Pore-Embedded Metallic Glasses, I Patra and AM Abdulhadi and FS Fahim and BS Bashar and T Alawsi and M Salmani, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2022, 6111294 (2022). (DOI: 10.1155/2022/6111294) (abstract)
Interfacial thermal transport properties and its effect on thermal conductivity of functionalized BNNS/epoxy composites, Z Liu and XY Sun and JL Xie and X Zhang and JH Li, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 195, 123031 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123031) (abstract)
Ballistic resistance of twisted bilayer graphene with interlayer sp(3)-bonding on SiC substrate, H Tian and B Zhang, COMPUTATIONAL MATERIALS SCIENCE, 213, 111610 (2022). (DOI: 10.1016/j.commatsci.2022.111610) (abstract)
Understanding the kinetic anisotropy of the soft-sphere bcc crystal- melt interfaces, YS Wang and Z Liang and X Zhang and WL Lu and ZY Yu and XM Ma and HT Liang and Y Yang, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 264004 (2022). (DOI: 10.1088/1361-648X/ac6647) (abstract)
Scalable multiscale modeling of platelets with 100 million particles, CN Han and P Zhang and YC Zhu and GJ Cong and JR Kozloski and CC Yang and LL Zhang and YF Deng, JOURNAL OF SUPERCOMPUTING, 78, 19707-19724 (2022). (DOI: 10.1007/s11227-022-04648-4) (abstract)
Effects of preexisting cracks on tensile behavior and deformation mechanism of boron nitride nanoribbons: A molecular dynamics investigation, R Rezaei and SMV Allaei, JOURNAL OF MATERIALS RESEARCH, 37, 4522-4532 (2022). (DOI: 10.1557/s43578-022-00607-0) (abstract)
Molecular dynamics study on the effect of Ni atoms on the crack arrest performance of Fe-Ni alloy, C Yang and GL Deng and X Xing and Q Han and HB Liu, MATERIALS AND CORROSION-WERKSTOFFE UND KORROSION, 73, 1879-1887 (2022). (DOI: 10.1002/maco.202213229) (abstract)
Mesoscale Modeling of Micellization and Adsorption of Surfactants and Surfactant-Like Polymers in Solution: Challenges and Opportunities, VV Ginzburg, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 15473-15487 (2022). (DOI: 10.1021/acs.iecr.2c01512) (abstract)
C/H/O/F/Al ReaxFF Force Field Development and Application to Study the Condensed-Phase Poly(vinylidene fluoride) and Reaction Mechanisms with Aluminum, YW Gao and WB Zhu and T Wang and DE Yilmaz and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 11058-11074 (2022). (DOI: 10.1021/acs.jpcc.2c02043) (abstract)
Molecular Dynamics study of the effect on the interfacial activity of Alkylamine-Modified graphene oxide, BA Arenas-Blanco and L Munoz- Rugeles and R Cabanzo-Hernandez and E Mejia-Ospino, JOURNAL OF MOLECULAR LIQUIDS, 362, 119724 (2022). (DOI: 10.1016/j.molliq.2022.119724) (abstract)
In-situ study of the impact of temperature and architecture on the interfacial structure of microgels, S Bochenek and F Camerin and E Zaccarelli and A Maestro and MM Schmidt and W Richtering and A Scotti, NATURE COMMUNICATIONS, 13, 3744 (2022). (DOI: 10.1038/s41467-022-31209-3) (abstract)
Effects of branching and polydispersity on thermal conductivity of paraffin waxes, MW Boomstra and MWJ van Asseldonk and BJ Geurts and VM Nazarychev and AV Lyulin, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 195, 123192 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123192) (abstract)
Position-dependent memory kernel in generalized Langevin equations: Theory and numerical estimation, H Vroylandt and P Monmarche, JOURNAL OF CHEMICAL PHYSICS, 156, 244105 (2022). (DOI: 10.1063/5.0094566) (abstract)
Finite-size effects in the diffusion dynamics of a glass-forming binary mixture with large size ratio, V Vaibhav and J Horbach and P Chaudhuri, JOURNAL OF CHEMICAL PHYSICS, 156, 244501 (2022). (DOI: 10.1063/5.0090330) (abstract)
Topological descriptor of thermal conductivity in amorphous Si, E Minamitani and T Shiga and M Kashiwagi and I Obayashi, JOURNAL OF CHEMICAL PHYSICS, 156, 244502 (2022). (DOI: 10.1063/5.0093441) (abstract)
Role of alpha -> epsilon -> alpha phase transformation on the spall behavior of iron at atomic scales, K Ma and AM Dongare, JOURNAL OF MATERIALS SCIENCE, 57, 12556-12571 (2022). (DOI: 10.1007/s10853-022-07381-8) (abstract)
The role of intramolecular relaxations on the structure and stability of vapor-deposited glasses, AX Zhang and AR Moore and HQ Zhao and S Govind and SE Wolf and Y Jin and PJ Walsh and RA Riggleman and Z Fakhraai, JOURNAL OF CHEMICAL PHYSICS, 156, 244703 (2022). (DOI: 10.1063/5.0087600) (abstract)
Equation of state for confined fluids, V Braten and DT Zhang and M Hammer and A Aasen and SK Schnell and O Wilhelmsen, JOURNAL OF CHEMICAL PHYSICS, 156, 244504 (2022). (DOI: 10.1063/5.0096875) (abstract)
Energy, angle, and temperature dependencies of the sticking of D atoms on Li surfaces, PS Krstic and S Abe and E Schiltz-Rouse and ET Ostrowski and BE Koel, JOURNAL OF APPLIED PHYSICS, 131, 243304 (2022). (DOI: 10.1063/5.0096816) (abstract)
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials, B Pampel and O Valsson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 4127-4141 (2022). (DOI: 10.1021/acs.jctc.2c00197) (abstract)
Calculations of the Evolution of the Ca L-23 Fine Structure in Amorphous Calcium Carbonate, K Kahil and P Raiteri and JD Gale and P Rez, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c03440) (abstract)
A quantitative criterion to predict atomic disordering during high velocity nanoparticle impact, TV Chitrakar and MF Becker and D Kovar, JOURNAL OF AEROSOL SCIENCE, 165, 106042 (2022). (DOI: 10.1016/j.jaerosci.2022.106042) (abstract)
Effects of Various Cross Sections on Elastoplastic Behavior of Fe Nanowires under Tension/Compression, SMN Souq and FA Ghasemi and MMS Fakhrabadi, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022). (DOI: 10.1007/s11665-022-07091-x) (abstract)
Gaussian approximation potential for amorphous Si : H, D Unruh and RV Meidanshahi and SM Goodnick and G Csanyi and GT Zimanyi, PHYSICAL REVIEW MATERIALS, 6, 065603 (2022). (DOI: 10.1103/PhysRevMaterials.6.065603) (abstract)
Configurational entropy significantly influences point defect thermodynamics and diffusion in crystalline silicon, JP Luo and CY Zhou and YJ Cheng and QH Li and LJ Liu and JF Douglas and T Sinno, PHYSICAL REVIEW MATERIALS, 6, 064603 (2022). (DOI: 10.1103/PhysRevMaterials.6.064603) (abstract)
Effect of Temperature on Fe-Polytetrafluoroethylene Friction Coefficient Using Molecular Dynamics Simulation, D Pan and HB Wang and LX Sun and KF Zhu and XH Hao, TRIBOLOGY TRANSACTIONS, 65, 705-715 (2022). (DOI: 10.1080/10402004.2022.2077871) (abstract)
Phosphorene grain boundary effect on phonon transport and phononic applications, XJ Wang and QJ Wang and XY Liu and ZX Huang and XJ Liu, NANOTECHNOLOGY, 33, 265704 (2022). (DOI: 10.1088/1361-6528/ac60db) (abstract)
The omega(3) scaling of the vibrational density of states in quasi-2D nanoconfined solids, YX Yu and CX Yang and M Baggioli and AE Phillips and A Zaccone and L Zhang and R Kajimoto and M Nakamura and DH Yu and L Hong, NATURE COMMUNICATIONS, 13, 3649 (2022). (DOI: 10.1038/s41467-022-31349-6) (abstract)
Multi-technique Approach to Unravel the (Dis)order in Amorphous Materials, F Tavanti and A Calzolari, ACS OMEGA (2022). (DOI: 10.1021/acsomega.2c01359) (abstract)
Role of the Mineral in the Self-Healing of Cracks in Human Enamel, AJ Lew and E Beniash and PUPA Gilbert and MJ Buehler, ACS NANO (2022). (DOI: 10.1021/acsnano.1c10407) (abstract)
Computational Study of Low-Energy Pt-Ion Implantation into Graphene for Single-Atom Catalysis, H Wang and JT Tian and LX Guo and X Guo and ZF Yan and J Zheng and QJ Feng and W Zhou and JM Xue, ACS APPLIED NANO MATERIALS, 5, 8583-8593 (2022). (DOI: 10.1021/acsanm.2c02051) (abstract)
Molecular mechanics of Ag nanowire transfer processes subjected to contact loading by a PDMS substrate, M Kang and H Lee and S Hong and J Choi, NANOSCALE HORIZONS, 7, 1073-1081 (2022). (DOI: 10.1039/d2nh00212d) (abstract)
Adsorptive Structure and Mobility on Carbon Nanotube Exteriors Using Benzoic Acid as a Molecular Probe of Amphiphilic Water Contaminants, I Arsano and S Talapatra and XM Ma and M Tsige, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c01929) (abstract)
Machine learning for metallurgy V: A neural-network potential for zirconium, M Liyanage and D Reith and V Eyert and WA Curtin, PHYSICAL REVIEW MATERIALS, 6, 063804 (2022). (DOI: 10.1103/PhysRevMaterials.6.063804) (abstract)
Molecular Dynamics Study of Compressive Properties and Atomistic Behavior of Boron Nitride Nanosheets Reinforced in Aluminum Matrix Composites, JM Li and YH Huang and YQ Zhou and FL Zhu, JOM, 74, 3518-3530 (2022). (DOI: 10.1007/s11837-022-05381-2) (abstract)
Toward High-level Machine Learning Potential for Water Based on Quantum Fragmentation and Neural Networks, JF Liu and JG Lan and X He, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 3926-3936 (2022). (DOI: 10.1021/acs.jpca.2c00601) (abstract)
Bouncing and spinning of amorphous Lennard-Jones nanoparticles under oblique collisions, ML Nietiadi and HM Urbassek, SCIENTIFIC REPORTS, 12, 10699 (2022). (DOI: 10.1038/s41598-022-14754-1) (abstract)
Developing a nitrile-based lithium-conducting electrolyte for low temperature operation, SA Langevin and MM McGuire and NQ Le and E Ragasa and T Hamann and G Ferguson and CE Chung and J Domenico and JSS Ko, JOURNAL OF MATERIALS CHEMISTRY A, 10, 19972-19983 (2022). (DOI: 10.1039/d2ta03240f) (abstract)
Van der Waals Template-Assisted Low-Temperature Epitaxial Growth of 2D Atomic Crystals, LJ Niu and YY Li and M Zhao and ZJ Liu and MJ Zhang and CC Ding and ZJ Dou and YH She and KN Zhang and ZT Luo and LJ Zhang and S Wang, ADVANCED FUNCTIONAL MATERIALS, 32, 2202580 (2022). (DOI: 10.1002/adfm.202202580) (abstract)
The Origin of Moire-Level Stick-Slip Behavior on Graphene/h-BN Heterostructures, K Huang and HS Qin and S Zhang and QY Li and WG Ouyang and YL Liu, ADVANCED FUNCTIONAL MATERIALS, 32, 2204209 (2022). (DOI: 10.1002/adfm.202204209) (abstract)
Polymer Vesicles in a Nanochannel under Flow Fields: A DPD Simulation Study, FS Wu and JP Lin and LQ Wang and SL Lin, MACROMOLECULAR THEORY AND SIMULATIONS, 31, 2200027 (2022). (DOI: 10.1002/mats.202200027) (abstract)
Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface, R Sundararaman and D Vigil-Fowler and K Schwarz, CHEMICAL REVIEWS, 122, 10651-10674 (2022). (DOI: 10.1021/acs.chemrev.1c00800) (abstract)
Desalination Potential of Aquaporin-Inspired Functionalization of Carbon Nanotubes: Bridging Between Simulation and Experiment, A Guvensoy-Morkoyun and S Velioglu and MG Ahunbay and SB Tantekin- Ersolmaz, ACS APPLIED MATERIALS & INTERFACES, 14, 28174-28185 (2022). (DOI: 10.1021/acsami.2c03700) (abstract)
Nature of Dynamic Friction in a Humid Hydrophobic Nanocontact, O Noel and PE Mazeran and I Stankovic, ACS NANO (2022). (DOI: 10.1021/acsnano.2c02665) (abstract)
Viscoelasticity of Low-Molecular-Weight Polyelectrolytes, PA Bonnaud and H Ushiyama and S Tejima and JI Fujita, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c01448) (abstract)
Flow Reduction in Pore Networks of Packed Silica Nanoparticles: Insights from Mesoscopic Fluid Models, YD Xia and Q Rao and A Hamed and J Kane and V Semeykina and I Zharov and M Deo and Z Li, LANGMUIR (2022). (DOI: 10.1021/acs.langmuir.2c01038) (abstract)
The Impact of Thermal Enhance Layers on the Relaxation Effect in Analog RRAM, Y Xi and JS Tang and B Gao and F Xu and XY Li and YY Lu and H Qian and HQ Wu, IEEE TRANSACTIONS ON ELECTRON DEVICES, 69, 4254-4258 (2022). (DOI: 10.1109/TED.2022.3183958) (abstract)
Ion Specificity of Confined Ion-Water Structuring and Nanoscale Surface Forces in Clays, F Dragulet and A Goyal and K Ioannidou and RJM Pellenq and E Del Gado, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c01738) (abstract)
Low-energy Se ion implantation in MoS2 monolayers, MN Bui and S Rost and M Auge and JS Tu and LQ Zhou and I Aguilera and S Blugel and M Ghorbani-Asl and AV Krasheninnikov and A Hashemi and HP Komsa and L Jin and L Kibkalo and EN O'Connell and QM Ramasse and U Bangert and HC Hofsass and D Grutzmacher and BE Kardynal, NPJ 2D MATERIALS AND APPLICATIONS, 6, 42 (2022). (DOI: 10.1038/s41699-022-00318-4) (abstract)
Application of transfer learning to predict diffusion properties in metal-organic frameworks, Y Lim and J Kim, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 1056-1064 (2022). (DOI: 10.1039/d2me00082b) (abstract)
Fractional calculus & machine learning methods based rubber stress- strain relationship prediction, DZ Li and JX Liu and ZY Zhang and MJ Yan and YN Dong and J Liu, MOLECULAR SIMULATION, 48, 944-954 (2022). (DOI: 10.1080/08927022.2022.2082420) (abstract)
Molecular interactions at the metal-liquid interfaces, M Orselly and J Devemy and A Bouvet-Marchand and A Dequidt and C Loubat and P Malfreyt, JOURNAL OF CHEMICAL PHYSICS, 156, 234705 (2022). (DOI: 10.1063/5.0095872) (abstract)
Enhanced dynamics in deep thermal cycling of a model glass, M Bruns and F Varnik, JOURNAL OF CHEMICAL PHYSICS, 156, 234501 (2022). (DOI: 10.1063/5.0094024) (abstract)
Tuning Network Connectivity of Silicate and Sodium Borosilicate Glasses by TiO2 for Enhanced Chemical Durability: Molecular Dynamics Simulation Investigations, P Sahu and SM Ali, LANGMUIR, 38, 7639-7663 (2022). (DOI: 10.1021/acs.langmuir.2c01081) (abstract)
Adsorption, Structure, and Dynamics of Short- and Long-Chain PFAS Molecules in Kaolinite: Molecular-Level Insights, N Loganathan and AK Wilson, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 56, 8043-8052 (2022). (DOI: 10.1021/acs.est.2c01054) (abstract)
New Insights into the Traditional Charge Compensation Theory: Amphoteric Behavior of TiO2 under the Guidance of Supply- Demand Relationship, ZS Bi and KJ Li and CH Jiang and JL Zhang and SF Ma and C Alberto and MM Sun and YS Bu and M Barati and S Ren, ACS OMEGA, 7, 21225-21232 (2022). (DOI: 10.1021/acsomega.2c02252) (abstract)
Pyrolysis Mechanism of Wheat Straw Based on ReaxFF Molecular Dynamics Simulations, ZW Liu and XK Ku and HH Jin, ACS OMEGA, 7, 21075-21085 (2022). (DOI: 10.1021/acsomega.2c01899) (abstract)
Self-Assembly of Miktoarm Star Polyelectrolytes in Solutions with Various Ionic Strengths, Bin L and YL Wang, ACS OMEGA, 7, 20791-20799 (2022). (DOI: 10.1021/acsomega.2c01317) (abstract)
Rectified and Salt Concentration Dependent Wetting of Hydrophobic Nanopores, JW Polster and F Aydin and JP de Souza and MZ Bazant and TA Pham and ZS Siwy, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022). (DOI: 10.1021/jacs.2c03436) (abstract)
Role of torsional potential in chain conformation, thermodynamics, and glass formation of simulated polybutadiene melts, F Demydiuk and M Solar and H Meyer and O Benzerara and W Paul and J Baschnagel, JOURNAL OF CHEMICAL PHYSICS, 156, 234902 (2022). (DOI: 10.1063/5.0094536) (abstract)
Molecular Dynamics Investigation of Clustering in Aqueous Glycine Solutions, MB Sweatman and ND Afify and CA Ferreiro-Rangel and M Jorge and J Sefcik, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 4711-4722 (2022). (DOI: 10.1021/acs.jpcb.2c01975) (abstract)
Local Plastic Response and Slow Heterogeneous Dynamics of Supercooled Liquids, YW Li and YG Yao and MP Ciamarra, PHYSICAL REVIEW LETTERS, 128, 258001 (2022). (DOI: 10.1103/PhysRevLett.128.258001) (abstract)
Proton coupling and the multiscale kinetic mechanism of a peptide transporter, CH Li and Z Yue and S Newstead and GA Voth, BIOPHYSICAL JOURNAL, 121, 2266-2278 (2022). (DOI: 10.1016/j.bpj.2022.05.029) (abstract)
Paradigm ink with a temporally controllable processing-window for perovskite modules, ZH Liang and YC Hou and YD Ming and ZY Wei and S Priya and K Wang and CC Wu, JOURNAL OF MATERIALS CHEMISTRY A, 10, 14989-14999 (2022). (DOI: 10.1039/d2ta03437a) (abstract)
Room-Temperature Colossal Elastocaloric Effects in Three-Dimensional Graphene Architectures: An Atomistic Study, ZQ Zhao and WL Guo and ZH Zhang, ADVANCED FUNCTIONAL MATERIALS, 32, 2203866 (2022). (DOI: 10.1002/adfm.202203866) (abstract)
Selective Interactions of Soil Organic Matter Compounds with Calcite and the Role of Aqueous Ca, O Qafoku and A Andersen and WR Kew and RK Kukkadapu and SD Burton and L Kovarik and Q Zhao and ST Mergelsberg and TW Wietsma and CT Resch and JJ Moran and NP Qafoku and ME Bowden, ACS EARTH AND SPACE CHEMISTRY (2022). (DOI: 10.1021/acsearthspacechem.2c00016) (abstract)
Negative out-of-plane Poisson's ratio of bilayer graphane, VH Ho and DT Ho and CT Nguyen and SY Kim, NANOTECHNOLOGY, 33, 255705 (2022). (DOI: 10.1088/1361-6528/ac5da0) (abstract)
Tunable Anisotropic Lattice Thermal Conductivity in One-Dimensional Superlattices from Molecular Dynamics Simulations, XQ Wang and M An and WG Ma and X Zhang, JOURNAL OF THERMAL SCIENCE, 31, 1068-1075 (2022). (DOI: 10.1007/s11630-022-1661-2) (abstract)
Reversible Al Metal Anodes Enabled by Amorphization for Aqueous Aluminum Batteries, CS Yan and CD Lv and BE Jia and LX Zhong and X Cao and XL Guo and HJ Liu and WJ Xu and DB Liu and L Yang and JW Liu and HH Hng and W Chen and L Song and SZ Li and Z Liu and QY Yan and GH Yu, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 11444-11455 (2022). (DOI: 10.1021/jacs.2c04820) (abstract)
Scaling Laws in Aeolian Sand Transport Under Low Sand Availability, S Kamath and YP Shao and EJR Parteli, GEOPHYSICAL RESEARCH LETTERS, 49, e2022GL097767 (2022). (DOI: 10.1029/2022GL097767) (abstract)
Nano-indentation investigation on nano-twinned Cu-Ag alloys with GBAZ segregation, DS Zhu and WL Ye and F Zhang and JQ Zhou and G Li and S Ni, MICRO & NANO LETTERS, 17, 233-241 (2022). (DOI: 10.1049/mna2.12128) (abstract)
Molecular dynamics modelling of amorphisation induced change in the mechanical properties of beta-Li2TiO3, DR Sahoo and N Swaminathan, MOLECULAR SIMULATION, 48, 1330-1342 (2022). (DOI: 10.1080/08927022.2022.2086982) (abstract)
Adamantanes as White-Light Emitters: Controlling the Arrangement and Functionality by External Coulomb Forces, J Belz and J Haust and MJ Muller and K Eberheim and S Schwan and S Gowrisankar and F Huppe and A Beyer and PR Schreiner and D Mollenhauer and S Sanna and S Chatterjee and K Volz, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9843-9854 (2022). (DOI: 10.1021/acs.jpcc.2c02686) (abstract)
Molecular Insights into Guaiacols Hydrodeoxygenation on Nickel Nanoparticle Surfaces, CW Liu and HL Tao and C Lian and HL Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9724-9735 (2022). (DOI: 10.1021/acs.jpcc.2c02084) (abstract)
Development of an Efficient System for Blue Energy Production Based on Reverse Electrodialysis (RED) by Optimizing Electrolyte Composition: Experimental and Theoretical Simulations, SA Shah and Z Haider and M Shahbabaei and D Kim, ENERGY & FUELS, 36, 6353-6361 (2022). (DOI: 10.1021/acs.energyfuels.2c00763) (abstract)
Accelerators for Classical Molecular Dynamics Simulations of Biomolecules, D Jones and JE Allen and Y Yang and WFD Bennett and M Gokhale and N Moshiri and TS Rosing, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.1c01214) (abstract)
A Deep Neural Network Potential for Water Confined in Graphene Nanocapillaries, W Zhao and H Qiu and WL Guo, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 10546-10553 (2022). (DOI: 10.1021/acs.jpcc.2c02423) (abstract)
Premelting layer during ice growth: role of clusters, SF Cui and HX Chen and ZP Zhao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 15330-15339 (2022). (DOI: 10.1039/d2cp00412g) (abstract)
Developing Reaction Chemistry Models from Reactive Molecular Dynamics: TATB, EM Kober, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100386 (2022). (DOI: 10.1002/prep.202100386) (abstract)
Tensile and Compressive Mechanical Properties of Polycrystalline Tungsten-Molybdenum Alloy, YQ Hu and JF Xu and YH Zhang and SH Ding and R Xia, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 219, 2200288 (2022). (DOI: 10.1002/pssa.202200288) (abstract)
A molecular dynamics study of N-A-S-H gel with various Si/Al ratios, Y Chen and JS Dolado and ZM Li and SH Yin and QJ Yu and A Kostiuchenko and G Ye, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 6462-6474 (2022). (DOI: 10.1111/jace.18597) (abstract)
Inositol Hexakisphosphate (IP6) Accelerates Immature HIV-1 Gag Protein Assembly toward Kinetically Trapped Morphologies, AJ Pak and M Gupta and M Yeager and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 10417-10428 (2022). (DOI: 10.1021/jacs.2c02568) (abstract)
On the Performance of Vertically Aligned Graphene Array Membranes for Desalination, W Toh and EYM Ang and RM Lin and ZS Liu and TY Ng, ACS APPLIED MATERIALS & INTERFACES, 14, 27405-27412 (2022). (DOI: 10.1021/acsami.2c05425) (abstract)
Enhanced Interfacial Integrity for Chain Growth Polymer Carbon Fiber Composites via Surface-Initiated Polymerization, SY He and TR Walsh, ACS APPLIED MATERIALS & INTERFACES, 14, 27157-27167 (2022). (DOI: 10.1021/acsami.2c04126) (abstract)
A force field for molecular dynamics simulations of iron oxide system, ZH Zhang and SY He and Y Mao and LL Zhou and BC Ma and Y Li and B Chen and X Huang and N Gu, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 283, 115803 (2022). (DOI: 10.1016/j.mseb.2022.115803) (abstract)
Deep neural network based quantum simulations and quasichemical theory for accurate modeling of molten salt thermodynamics, Y Shi and ST Lam and TL Beck, CHEMICAL SCIENCE, 13, 8265-8273 (2022). (DOI: 10.1039/d2sc02227c) (abstract)
Effect of conversion on epoxy resin properties: Combined molecular dynamics simulation and experimental study, N Shoji and K Sasaki and A Uedono and Y Taniguchi and K Hayashi and N Matsubara and T Kobayashi and T Yamashita, POLYMER, 254, 125041 (2022). (DOI: 10.1016/j.polymer.2022.125041) (abstract)
Atomistic migration mechanisms of 1210 symmetric tilt grain boundaries in magnesium, CL Xu and XB Tian and WT Jiang and QY Wang and HD Fan, INTERNATIONAL JOURNAL OF PLASTICITY, 156, 103362 (2022). (DOI: 10.1016/j.ijplas.2022.103362) (abstract)
Machine learning prediction of glass transition temperature of conjugated polymers from chemical structure, A Alesadi and ZQ Cao and ZF Li and S Zhang and HY Zhao and XD Gu and WJ Xia, CELL REPORTS PHYSICAL SCIENCE, 3, 100911 (2022). (DOI: 10.1016/j.xcrp.2022.100911) (abstract)
Developing a force field for the Ba1-xCaxZrO3 ferroelectric alloy: Prediction of a ferroelectric superlattice structure, J Zhang and Y Qi and AM Rappe, PHYSICAL REVIEW B, 105, 214204 (2022). (DOI: 10.1103/PhysRevB.105.214204) (abstract)
Fundamental effect of lead on mechanical properties of iron from a constructed iron-lead potential, ZY Shi and YJ Shen and DK Peng and YC Jiang and HR Gong, COMPUTATIONAL MATERIALS SCIENCE, 212, 111587 (2022). (DOI: 10.1016/j.commatsci.2022.111587) (abstract)
A molecular dynamics study of the effect of Coulomb Buckingham Potential on equilibrium structural properties of calcium titanate perovskite, SSI Almishal and TM Hatem and IS El-Mahallawi, CURRENT APPLIED PHYSICS, 40, 126-131 (2022). (DOI: 10.1016/j.cap.2021.08.011) (abstract)
Atomic insights into shock-induced spalling of polyurea by molecular dynamics simulation, KL Yao and ZL Liu and Z Zhuang, EXTREME MECHANICS LETTERS, 55, 101805 (2022). (DOI: 10.1016/j.eml.2022.101805) (abstract)
On the relative contributions of point defect clusters to macroscopic swelling of metals, T Jourdan and M Nastar, JOURNAL OF APPLIED PHYSICS, 131, 225103 (2022). (DOI: 10.1063/5.0094189) (abstract)
The atomistic mechanism of notch sensitivity on the deformation mode in metallic glasses, M Cheng and YX Zhang and LY Meng and XH Yao, JOURNAL OF APPLIED PHYSICS, 131, 225108 (2022). (DOI: 10.1063/5.0090253) (abstract)
Polymer-Assisted Condensation: A Mechanism for Hetero-Chromatin Formation and Epigenetic Memory, JU Sommer and H Merlitz and H Schiessel, MACROMOLECULES, 55, 4841-4851 (2022). (DOI: 10.1021/acs.macromol.2c00244) (abstract)
Molecular Mechanism Underpinning Stable Mechanical Performance and Enhanced Conductivity of Air-Aged Ionic Conductive Elastomers, B Yiming and ZX Zhang and YC Lu and XG Liu and C Creton and SZ Zhu and Z Jia and SX Qu, MACROMOLECULES, 55, 4665-4674 (2022). (DOI: 10.1021/acs.macromol.2c00161) (abstract)
Toward In Silico Design of Highly Tunable Liquid Crystal Elastomers, EIL Jull and RJ Mandle and T Raistrick and ZP Zhang and PJ Hine and HF Gleeson, MACROMOLECULES, 55, 4320-4330 (2022). (DOI: 10.1021/acs.macromol.2c00587) (abstract)
Unraveling the Molecular Interface and Boundary Problems in an Electrical Double Layer and Electroosmotic Flow, M Masuduzzaman and B Kim, LANGMUIR, 38, 7244-7255 (2022). (DOI: 10.1021/acs.langmuir.2c00734) (abstract)
Hydration of Linear Alkanes is Governed by the Small Length-Scale Hydrophobic Effect, H Singh and S Sharma, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3805-3813 (2022). (DOI: 10.1021/acs.jctc.2c00219) (abstract)
Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in UiO-66, SK Achar and JJ Wardzala and L Bernasconi and LF Zhang and JK Johnson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3593-3606 (2022). (DOI: 10.1021/acs.jctc.2c00010) (abstract)
Hypersensitivity of the Glass Transition to Pressure History in a Metal-Organic Framework Glass, A Qiao and SS Sorensen and M Stepniewska and CAN Biscio and L Fajstrup and Z Wang and XH Zhang and L Calvez and I Hung and ZH Gan and MM Smedskjaer and YZ Yue, CHEMISTRY OF MATERIALS, 34, 5030-5038 (2022). (DOI: 10.1021/acs.chemmater.2c00325) (abstract)
Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties, T Xie and A France-Lanord and YM Wang and J Lopez and MA Stolberg and M Hill and GM Leverick and R Gomez-Bombarelli and JA Johnson and Y Shao-Horn and JC Grossman, NATURE COMMUNICATIONS, 13, 3415 (2022). (DOI: 10.1038/s41467-022-30994-1) (abstract)
Mixing Thermodynamics and Flory-Huggins Interaction Parameterof Polyethylene Oxide/Polyethylene Oligomeric Blends fromKirkwood- BuffTheory and Molecular Simulations, F Venetsanos and SD Anogiannakis and DN Theodorou, MACROMOLECULES, 55, 4852-4862 (2022). (DOI: 10.1021/acs.macromol.2c00642) (abstract)
Modeling colloidal interactions that predict equilibrium and non- equilibrium states, BK Ryu and SM Fenton and TTD Nguyen and ME Helgeson and RN Zia, JOURNAL OF CHEMICAL PHYSICS, 156, 224101 (2022). (DOI: 10.1063/5.0086650) (abstract)
Flexible machine-learning interatomic potential for simulating structural disordering behavior of Li7La3Zr2O12 solid electrolytes, K Kim and A Dive and A Grieder and N Adelstein and SY Kang and LWF. Wan and BC Wood, JOURNAL OF CHEMICAL PHYSICS, 156, 221101 (2022). (DOI: 10.1063/5.0090341) (abstract)
Effects of heating rate on morphological evolution, microstructure, and mechanical properties of nanoporous gold, CD Wu and GW Hong, JOURNAL OF APPLIED PHYSICS, 131, 224304 (2022). (DOI: 10.1063/5.0093239) (abstract)
Dislocation induced FCC twinning at the HCP/FCC interfaces in a deformed Ti-5at.%Al alloy: Experiments and simulations, H Zhang and BQ Wei and XQ Ou and S Ni and KC Zhou and M Song, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 169, 110835 (2022). (DOI: 10.1016/j.jpcs.2022.110835) (abstract)
Molecular dynamics study of acoustic softening effect in ultrasonic vibration assisted tension of monocrystalline/polycrystalline coppers, YH Zhao and JQ Zhai and YJ Guan and FJ Chen and Y Liu and Y Li and J Lin, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 307, 117666 (2022). (DOI: 10.1016/j.jmatprotec.2022.117666) (abstract)
Effects of void and temperature on fracture of Cu/Cu3Sn bilayers: A molecular dynamics study, CD Wu and KW Liu, MATERIALS TODAY COMMUNICATIONS, 31, 103833 (2022). (DOI: 10.1016/j.mtcomm.2022.103833) (abstract)
Theoretical study on the hydrogen capture and damage mechanisms of PuO2 nanograin boundary, L Zhang and LF Wang and B Sun and HF Liu and G Li and HL Yu and QL Zhang and HF Song, JOURNAL OF SOLID STATE CHEMISTRY, 313, 123314 (2022). (DOI: 10.1016/j.jssc.2022.123314) (abstract)
Understanding the Structural Collapse during Activation of Metal- Organic Frameworks with Copper Paddlewheels, SA Mohamed and Y Kim and J Lee and W Choe and J Kim, INORGANIC CHEMISTRY, 61, 9702-9709 (2022). (DOI: 10.1021/acs.inorgchem.2c01171) (abstract)
Grain Size and Heterophase Effects on Mechanical Properties of Mg-Cu Nanoglasses, Y Chen and J Ding and ZD Sha, FRONTIERS IN MATERIALS, 9, 908952 (2022). (DOI: 10.3389/fmats.2022.908952) (abstract)
New crowding states of ionic liquid induced by configuration change of ion adsorption on charged electrode, JL Ma and ST Zhao and ZY Li, ELECTROCHIMICA ACTA, 425, 140692 (2022). (DOI: 10.1016/j.electacta.2022.140692) (abstract)
Atomic Scale Insights into the First Reaction Stages Prior to Al/CuO Nanothermite Ignition: Influence of Porosity, H Jabraoui and A Esteve and M Schoenitz and EL Dreizin and C Rossi, ACS APPLIED MATERIALS & INTERFACES, 14, 29451-29461 (2022). (DOI: 10.1021/acsami.2c07069) (abstract)
Surface wettability effects on evaporating meniscus in nanochannels, M Ozsipahi and Y Akkus and A Beskok, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 136, 106166 (2022). (DOI: 10.1016/j.icheatmasstransfer.2022.106166) (abstract)
Triclinic tricalcium silicate: Structure and thermoelastic properties from molecular simulations, W Barbosa and T Honorio, CEMENT AND CONCRETE RESEARCH, 158, 106810 (2022). (DOI: 10.1016/j.cemconres.2022.106810) (abstract)
Mechanism of phenol and p-nitrophenol adsorption on kaolinite surface in aqueous medium: A molecular dynamics study, D Khan and J Kuntail and I Sinha, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 116, 108251 (2022). (DOI: 10.1016/j.jmgm.2022.108251) (abstract)
Atomistic investigation of fracture mechanisms in phosphorus- functionalized epoxy resins, H Xu and C Gao and ZX Meng and A Wang and SN Keten and ZJ Wu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 227, 107412 (2022). (DOI: 10.1016/j.ijmecsci.2022.107412) (abstract)
A machine learning protocol for revealing ion transport mechanisms from dynamic NMR shifts in paramagnetic battery materials, M Lin and JF Xiong and MT Su and F Wang and XS Liu and YF Hou and RQ Fu and Y Yang and J Cheng, CHEMICAL SCIENCE, 13, 7863-7872 (2022). (DOI: 10.1039/d2sc01306a) (abstract)
Cellulose Nanocrystals: Tensile Strength and Failure Mechanisms Revealed Using Reactive Molecular Dynamics, A Gupta and A Khodayari and ACT van Duin and U Hirn and AW Van Vuure and D Seveno, BIOMACROMOLECULES, 23, 2243-2254 (2022). (DOI: 10.1021/acs.biomac.1c01110) (abstract)
Machine learning molecular dynamics simulations toward exploration of high-temperature properties of nuclear fuel materials: case study of thorium dioxide, K Kobayashi and M Okumura and H Nakamura and M Itakura and M Machida and MWD Cooper, SCIENTIFIC REPORTS, 12, 9808 (2022). (DOI: 10.1038/s41598-022-13869-9) (abstract)
Local Ice-like Structure at the Liquid Water Surface, NL Odendahl and PL Geissler, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 11178-11188 (2022). (DOI: 10.1021/jacs.2c01827) (abstract)
Atomic-scale mechanism of carbon nucleation from a deep crustal fluid by replica exchange reactive molecular dynamics simulation, JM Leyssale and ME Galvez and PL Valdenaire and R Pellenq and ACT van Duin, GEOCHIMICA ET COSMOCHIMICA ACTA, 329, 106-118 (2022). (DOI: 10.1016/j.gca.2022.04.024) (abstract)
Atomistic modeling of Sigma 3 twin grain boundary in alloy 800H, C Dai and N Ofori-Opoku and A Prudil and M Welland, COMPUTATIONAL MATERIALS SCIENCE, 212, 111573 (2022). (DOI: 10.1016/j.commatsci.2022.111573) (abstract)
Nanofoam-like structure of surfactants in oil-water mixtures, DM Kovalev and VS Kravchenko and II Potemkin, JOURNAL OF MOLECULAR LIQUIDS, 360, 119568 (2022). (DOI: 10.1016/j.molliq.2022.119568) (abstract)
Drivers of Low Salinity Effect in Carbonate Reservoirs Using Molecular Dynamic Simulation, SA Goltapeh and S Abdolahi and J Jahren and R Miri and H Hellevang, JOURNAL OF MOLECULAR LIQUIDS, 360, 119490 (2022). (DOI: 10.1016/j.molliq.2022.119490) (abstract)
Sputtering and reflection processes from amorphous lithium surfaces by low-energy impacts of H and D atoms and D-2 molecules, PS Krstic and ET Ostrowski and FJ Dominguez-Gutierrez and S Abe and BE Koel, JOURNAL OF NUCLEAR MATERIALS, 568, 153848 (2022). (DOI: 10.1016/j.jnucmat.2022.153848) (abstract)
Understanding creep behavior of carbon fiber/epoxy interface via molecular dynamics simulation, LH Tam and RD Wu and MAN Minkeng and JQ Jiang and A Zhou and HL Hao and ZC Yu and C Wu, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2022). (DOI: 10.1080/15376494.2022.2088906) (abstract)
The effect of layer number on the gas permeation through nanopores within few-layer graphene, CX Cui and JW Jiang, NANOTECHNOLOGY, 33, 245702 (2022). (DOI: 10.1088/1361-6528/ac5a82) (abstract)
Control one-dimensional length of rectangular pore on graphene membrane for better desalination performance, SH Chen and JQ Ding and QJ Li and D He and YL Liu and L Wang and Q Lyu and MS Wang, NANOTECHNOLOGY, 33, 245705 (2022). (DOI: 10.1088/1361-6528/ac5c15) (abstract)
Impact of Cation-Ligand Interactions on the Permselectivity of Ligand- Functionalized Polymer Membranes in Single and Mixed Salt Systems, HS Sachar and ES Zofchak and N Marioni and ZD Zhang and S Kadulkar and TJ Duncan and BD Freeman and V Ganesan, MACROMOLECULES, 55, 4821-4831 (2022). (DOI: 10.1021/acs.macromol.2c00543) (abstract)
Thermal conductivity, heat capacity and thermal expansion of ettringite and metaettringite: Effects of the relative humidity and temperature, T Honorio, CEMENT AND CONCRETE RESEARCH, 159, 106865 (2022). (DOI: 10.1016/j.cemconres.2022.106865) (abstract)
Thermodynamic model of twisted bilayer graphene: Entropy matters, WD Yan and LQ Shui and WE Ouyang and Z Liu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 167, 104972 (2022). (DOI: 10.1016/j.jmps.2022.104972) (abstract)
Evaluation of interface thermal transport of Cu-Graphene nanocomposite under cascade overlaps and its effects on irradiation-induced defects, M Amini and B Azadegan and H Akbarzadeh and R Gharaei, JOURNAL OF NUCLEAR MATERIALS, 567, 153839 (2022). (DOI: 10.1016/j.jnucmat.2022.153839) (abstract)
Theoretical investigation on the formation mechanism of carbonate ion in microbial self-healing concrete: Combined QC calculation and MD simulation, J Zhu and DJ Shen and BS Jin and SX Wu, CONSTRUCTION AND BUILDING MATERIALS, 342, 128000 (2022). (DOI: 10.1016/j.conbuildmat.2022.128000) (abstract)
A molecular dynamics simulation study on the role of graphene in enhancing the arc erosion resistance of Cu metal matrix, RY Xu and MY Zhou and X Wang and SY Matharage and JD Yan and A Connolly and Y Luo and Y Ding and ZD Wang, COMPUTATIONAL MATERIALS SCIENCE, 212, 111549 (2022). (DOI: 10.1016/j.commatsci.2022.111549) (abstract)
Sub-surface granular dynamics in the context of oblique, low-velocity impacts into angular granular media, PM Miklavcic and P Sanchez and E Wright and AC Quillen and H Askari, ICARUS, 385, 115089 (2022). (DOI: 10.1016/j.icarus.2022.115089) (abstract)
Atomic-scale understanding of the reversible HCP <-> FCC phase transition mechanisms at {10(1)over-bar1} twin tip in pure titanium, H Zhang and BQ Wei and XQ Ou and S Ni and HG Yan and M Song, INTERNATIONAL JOURNAL OF PLASTICITY, 156, 103357 (2022). (DOI: 10.1016/j.ijplas.2022.103357) (abstract)
Dynamics of transient cages in a model 2D supercooled liquid, G Krishnan and U Harbola, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 36, 2250065 (2022). (DOI: 10.1142/S0217979222500655) (abstract)
Drug Interactions with Plasticized PVCs, M Sahnoune and N Tokhadze and SEC El Kettani and J Devemy and F Goujon and P Chennell and A Dequidt and C Goutaudier and V Sautou and P Malfreyt, ACS APPLIED POLYMER MATERIALS, 4, 4538-4550 (2022). (DOI: 10.1021/acsapm.2c00532) (abstract)
Process-induced evolution of prismatic dislocation loop and its effect on mechanical properties, JY Li and XW Dong and HC Xie and CY Xu and JH Liu and JR Zhang, MATERIALS TODAY COMMUNICATIONS, 31, 103754 (2022). (DOI: 10.1016/j.mtcomm.2022.103754) (abstract)
Widom line of supercritical CO2 calculated by equations of state and molecular dynamics simulation, GL Liao and YT Du and F Zhang and E Jiaqiang and JW Chen and ER Leng, JOURNAL OF CO2 UTILIZATION, 62, 102075 (2022). (DOI: 10.1016/j.jcou.2022.102075) (abstract)
Thermal Activation of Gold Atom Diffusion in Au@Pt Nanorods, A Pedrazo-Tardajos and EA Irmak and V Kumar and A Sanchez-Iglesias and QY Chen and M Wirix and B Freitag and W Albrecht and S Van Aert and LM Liz- Marzan and S Bals, ACS NANO, 16, 9608-9619 (2022). (DOI: 10.1021/acsnano.2c02889) (abstract)
Thermodynamics up to the melting point in a TaVCrW high entropy alloy: Systematic ab initio study aided by machine learning potentials, Y Zhou and P Srinivasan and F Kormann and B Grabowski and R Smith and P Goddard and AI Duff, PHYSICAL REVIEW B, 105, 214302 (2022). (DOI: 10.1103/PhysRevB.105.214302) (abstract)
Molecular insights into methane hydrate growth in the presence of wax molecules, QY Liao and BH Shi and SF Song and X Duan and FR Yang and J Gong, FUEL, 324, 124743 (2022). (DOI: 10.1016/j.fuel.2022.124743) (abstract)
Unfolding behavior of self-folded boron nitride nanosheets inducing ductility of cementitious composites, JL Liu and N Hu and CL Chow and D Lau, APPLIED SURFACE SCIENCE, 599, 153818 (2022). (DOI: 10.1016/j.apsusc.2022.153818) (abstract)
Atomic-scale study of the mechanical properties of dual-phase fcc/bcc crystallites: influences of alloying elements and phase boundaries, Y Jiao and LC Xu and WJ Dan and YS Xu and WG Zhang, JOURNAL OF MATERIALS SCIENCE, 57, 11111-11131 (2022). (DOI: 10.1007/s10853-022-07307-4) (abstract)
Probing the Structural Details of Chitin Nanocrystal-Water Interfaces by Three-Dimensional Atomic Force Microscopy, A Yurtsever and PX Wang and F Priante and YM Jaques and K Miyata and MJ MacLachlan and AS Foster and T Fukuma, SMALL METHODS, 6, 2200320 (2022). (DOI: 10.1002/smtd.202200320) (abstract)
Water Weakening of Calcium Oxide, J Rimsza and A Ilgen, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9493-9501 (2022). (DOI: 10.1021/acs.jpcc.2c01343) (abstract)
Thermal Energy Transport in Graphene/Graphitic Carbon Nitride Film, JR Song and ZH Xu and XG Liang and XD He, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9482-9492 (2022). (DOI: 10.1021/acs.jpcc.2c01276) (abstract)
Development of a ReaxFF Force Field for Aqueous Phosphoenolpyruvate as a Novel Biomimetic Carbon Capture Absorbent, YH Huang and AS Wexler and KJ Bein and R Faller, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9284-9292 (2022). (DOI: 10.1021/acs.jpcc.2c01841) (abstract)
Improved Random Batch Ewald Method in Molecular Dynamics Simulations, JY Liang and ZL Xu and Y Zhao, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 3583-3593 (2022). (DOI: 10.1021/acs.jpca.2c01918) (abstract)
Dual phase patterning during a congruent grain boundary phase transition in elemental copper, L Frommeyer and T Brink and R Freitas and T Frolov and G Dehm and CH Liebscher, NATURE COMMUNICATIONS, 13, 3331 (2022). (DOI: 10.1038/s41467-022-30922-3) (abstract)
New Reactive Force Field for Simulations of MoS2 Crystallization, I Ponomarev and T Polcar and P Nicolini, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9475-9481 (2022). (DOI: 10.1021/acs.jpcc.2c01075) (abstract)
Polarization-Dependent Selection Rules and Optical Spectrum Atlas of Twisted Bilayer Graphene Quantum Dots, YH Wang and GD Yu and M Roosner and MI Katsnelson and HQ Lin and SJ Yuan, PHYSICAL REVIEW X, 12, 021055 (2022). (DOI: 10.1103/PhysRevX.12.021055) (abstract)
Light-Controlled Reconfigurable Optical Synapse Based on Carbon Nanotubes/2D Perovskite Heterostructure for Image Recognition, YT Li and JZ Li and L Ren and K Xu and S Chen and L Han and H Liu and XL Guo and DL Yu and DH Li and L Ding and LM Peng and TL Ren, ACS APPLIED MATERIALS & INTERFACES, 14, 28221-28229 (2022). (DOI: 10.1021/acsami.2c05818) (abstract)
Superstretchable Elastomer from Cross-linked Ring Polymers, JL Wang and TC O'Connor and GS Grest and T Ge, PHYSICAL REVIEW LETTERS, 128, 237801 (2022). (DOI: 10.1103/PhysRevLett.128.237801) (abstract)
Toward a mechanistic understanding of cesium adsorption to todorokite: A molecular dynamics simulation study, H Kim and J Kim and SP Hyun and KD Kwon, JOURNAL OF HAZARDOUS MATERIALS, 436, 129250 (2022). (DOI: 10.1016/j.jhazmat.2022.129250) (abstract)
A Transfer Free Energy Based Implicit Solvent Model for Protein Simulations in Solvent Mixtures: Urea-Induced Denaturation as a Case Study, A Arsiccio and P Ganguly and JE Shea, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c00889) (abstract)
Exploring silicon 001 small angle symmetric tilt grain boundaries: Structures, energies and stress fields, W Wan and CX Tang and WN Zou, APPLIED SURFACE SCIENCE, 599, 153828 (2022). (DOI: 10.1016/j.apsusc.2022.153828) (abstract)
Thermal analysis of hydration process in the vicinity of the Copper matrix using molecular dynamics simulation for application in thermal engineering, WH Cai and R Sabetvand and AM Abed and D Toghraie and M Hekmatifar and A Rahbari and G Yasin and AH Abdulkadhim and GF Smaisim, ENERGY REPORTS, 8, 7468-7475 (2022). (DOI: 10.1016/j.egyr.2022.05.254) (abstract)
Mechanical characterization of reinforced vertically-aligned carbon nanotube array synthesized by shock-induced partial phase transition: insight from molecular dynamics simulations, A Edalatmanesh and M Mahnama and F Feghhi and MM Mashhadi, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 235401 (2022). (DOI: 10.1088/1361-648X/ac5e77) (abstract)
Tuning the Molecular Structure and Transport Property of bmimTf2N Using Electric Field, T Wang and XY Liu and S Xue and H Liu and MG He, JOURNAL OF THERMAL SCIENCE, 31, 1076-1083 (2022). (DOI: 10.1007/s11630-022-1648-z) (abstract)
Critical Evaluation of Reactive Force Fields for Vibrational Spectra: Case Study of Crystalline Cellulose I beta, ZY Liu and PW Chung, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100376 (2022). (DOI: 10.1002/prep.202100376) (abstract)
Systematic Builder for All-Atom Simulations of Plastically Bonded Explosives, CY Li and BW Hamilton and TT Shen and L Alzate and A Strachan, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202200003 (2022). (DOI: 10.1002/prep.202200003) (abstract)
Development of Aluminum Scandium Nitride Molecular Dynamics Force Fields with Scalable Multi-Objective Bayesian Optimization, JM Sestito and M Kempner and TAL Harris and E Zarkadoula and Y Wang, JOM, 74, 3487-3497 (2022). (DOI: 10.1007/s11837-022-05344-7) (abstract)
Accelerated Deep Learning Dynamics for Atomic Layer Deposition of Al(Me)(3) and Water on OH/Si(111), H Nakata and M Filatov and CH Choi, ACS APPLIED MATERIALS & INTERFACES, 14, 26116-26127 (2022). (DOI: 10.1021/acsami.2c01768) (abstract)
Volume of a dislocation network, M Boleininger and SL Dudarev and DR Mason and E Martinez, PHYSICAL REVIEW MATERIALS, 6, 063601 (2022). (DOI: 10.1103/PhysRevMaterials.6.063601) (abstract)
Room-temperature all-solid-state lithium metal batteries based on ultrathin polymeric electrolytes, JW Feng and JY Wang and Q Gu and W Thitisomboon and DH Yao and YH Deng and P Gao, JOURNAL OF MATERIALS CHEMISTRY A, 10, 13969-13977 (2022). (DOI: 10.1039/d2ta02023h) (abstract)
Accelerated Graphitization of PAN-Based Carbon Fibers: K+-Effected Graphitization via Laser Irradiation, ZH Zhang and LJ Song and LS Cheng and J Tan and WM Yang, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 10, 8086-8093 (2022). (DOI: 10.1021/acssuschemeng.2c02417) (abstract)
Effects of structural inhomogeneity on equilibration processes in Langevin dynamics, O Mozafar and C Denniston, PHYSICAL REVIEW E, 105, 064109 (2022). (DOI: 10.1103/PhysRevE.105.064109) (abstract)
Brownian motion with time-dependent friction and single-particle dynamics in liquids, KN Lad and MK Patel and A Pratap, PHYSICAL REVIEW E, 105, 064107 (2022). (DOI: 10.1103/PhysRevE.105.064107) (abstract)
On the higher-order pseudo-continuum characterization of discrete kinematic results from experimental measurement or discrete simulation, MS Khorrami and JR Mianroodi and B Svendsen, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 166, 104953 (2022). (DOI: 10.1016/j.jmps.2022.104953) (abstract)
Wetting behavior of sessile droplet affected by chemical heterogeneity size: A theoretical and simulative analysis with consideration of contact line width, YS Wen and YS Liu, CHEMICAL ENGINEERING SCIENCE, 258, 117776 (2022). (DOI: 10.1016/j.ces.2022.117776) (abstract)
Molecular dynamics simulations of oxygen diffusion in barium titanate doped with Mg and Ca, W Preis, JOURNAL OF SOLID STATE CHEMISTRY, 312, 123290 (2022). (DOI: 10.1016/j.jssc.2022.123290) (abstract)
Effect of Aliphatic Chain Length on the Stress-Strain Response of Semiaromatic Polyamide Crystals, QP Yang and WJ Li and ST Stober and AB Burns and M Gopinadhan and A Martini, MACROMOLECULES, 55, 5071-5079 (2022). (DOI: 10.1021/acs.macromol.2c00081) (abstract)
Evaluating and manipulating bonding strength at multilayer graphene- copper interface via plasma functionalization, ZL Dong and SY Zhao and YY Zhang and J Yang and DB Xiong, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 848, 143391 (2022). (DOI: 10.1016/j.msea.2022.143391) (abstract)
CO2-Induced Two-Dimensional Amorphous TiO2 and Its Excellent Film- Forming Properties, PFF Yan and YXX Han and Q Xu, CHEMNANOMAT, 8, e202200216 (2022). (DOI: 10.1002/cnma.202200216) (abstract)
A unified approach for calculating free energies of liquid and defective crystals based on thermodynamic integration, JP Luo and CY Zhou and QH Li and LJ Liu, JOURNAL OF CHEMICAL PHYSICS, 156, 214113 (2022). (DOI: 10.1063/5.0095638) (abstract)
Catalytic Growth of Ultralong Graphene Nanoribbons on Insulating Substrates, BS Lyu and JJ Chen and S Lou and C Li and L Qiu and WG Ouyang and JX Xie and I Mitchell and TY Wu and AL Deng and C Hu and XL Zhou and PY Shen and SQ Ma and ZH Wu and K Watanabe and T Taniguchi and XQ Wang and Q Liang and JF Jia and M Urbakh and O Hod and F Ding and SY Wang and ZW Shi, ADVANCED MATERIALS, 34, 2200956 (2022). (DOI: 10.1002/adma.202200956) (abstract)
Modified Poisson-Boltzmann theory for polyelectrolytes in monovalent salt solutions with finite-size ions, H Vahid and A Scacchi and X Yang and T Ala-Nissila and M Sammalkorpi, JOURNAL OF CHEMICAL PHYSICS, 156, 214906 (2022). (DOI: 10.1063/5.0092273) (abstract)
Formation of Liquid Film in Heterogeneous Condensation of Water Vapor: Effects of Solid-Fluid Interaction and Sulfuric Acid Component, SH Lyu and ZZ Tang and Q Song and Z Yang and YY Duan, LANGMUIR, 38, 7085-7097 (2022). (DOI: 10.1021/acs.langmuir.2c00949) (abstract)
Molecular Dynamics Simulation of Nanodroplets Impacting Stripe-Textured Surfaces, R Li and PZ Zhu and ZH Yin and YM Xu, LANGMUIR, 38, 7058-7066 (2022). (DOI: 10.1021/acs.langmuir.2c00770) (abstract)
Will Polycrystalline Platinum Tip Sliding on a Gold(111) Surface Produce Regular Stick-Slip Friction?, RG Xu and GN Zhang and Y Xiang and J Garcia and YS Leng, LANGMUIR, 38, 6808-6816 (2022). (DOI: 10.1021/acs.langmuir.1c03268) (abstract)
Deep machine learning potential for atomistic simulation of Fe-Si-O systems under Earth's outer core conditions, C Zhang and L Tang and Y Sun and KM Ho and RM Wentzcovitch and CZ Wang, PHYSICAL REVIEW MATERIALS, 6, 063802 (2022). (DOI: 10.1103/PhysRevMaterials.6.063802) (abstract)
Delamination of MoS2/SiO2 interfaces under nanoindentation, J Ke and PH Ying and Y Du and B Zou and HR Sun and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 15991-16002 (2022). (DOI: 10.1039/d2cp00074a) (abstract)
The resistive nature of decomposing interfaces of solid electrolytes with alkali metal electrodes, JF Wang and AA Panchal and GS Gautam and P Canepa, JOURNAL OF MATERIALS CHEMISTRY A, 10, 19732-19742 (2022). (DOI: 10.1039/d2ta02202h) (abstract)
Engineering of a kinetically driven phase of phenoxazine by surface crystallisation, M Kaltenegger and S Hofer and R Resel and O Werzer and H Riegler and J Simbrunner and C Winkler and Y Geerts and J Liu, CRYSTENGCOMM, 24, 4921-4931 (2022). (DOI: 10.1039/d2ce00479h) (abstract)
Tailoring the hardness of aluminum surface reinforced with graphene and C3N nanosheets, M Roshan and AR Akbarzadeh and S Sadeghzadeh and A Maleki, DIAMOND AND RELATED MATERIALS, 127, 109139 (2022). (DOI: 10.1016/j.diamond.2022.109139) (abstract)
Mechanical stability of fluorinated-methane clathrate hydrates, P Wang and J Wang and K Xu and YW Lin and Q Shi and T Li and YQ Fu and ZS Zhang and JY Wu, JOURNAL OF MOLECULAR LIQUIDS, 360, 119553 (2022). (DOI: 10.1016/j.molliq.2022.119553) (abstract)
Atomistic Mechanisms of Binary Alloy Surface Segregation from Nanoseconds to Seconds Using Accelerated Dynamics, RB Garza and J Lee and MH Nguyen and A Garmon and D Perez and M Li and JC Yang and G Henkelman and WA Saidi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00303) (abstract)
Temperature-induced electride transition in dense lithium, Y Wang and JJ Wang and A Hermann and SN Pan and JY Shi and HT Wang and DY Xing and J Sun, PHYSICAL REVIEW B, 105, 214101 (2022). (DOI: 10.1103/PhysRevB.105.214101) (abstract)
When mechanisms of coalescence and sintering at the nanoscale fundamentally differ: Molecular dynamics study, VM Samsonov and IV Talyzin and VV Puytov and SA Vasilyev and AA Romanov and MI Alymov, JOURNAL OF CHEMICAL PHYSICS, 156, 214302 (2022). (DOI: 10.1063/5.0075748) (abstract)
Understanding of glass-forming ability of Zr-Cu alloys from the perspective of vibrational entropy of crystalline phases, H Kang and J Wang and YH Zhang and ZJ Li and SD Feng and JT Huo and LM Wang, JOURNAL OF APPLIED PHYSICS, 131, 215103 (2022). (DOI: 10.1063/5.0093785) (abstract)
Multiscale simulation of temperature- and pressure-dependent nonlinear dynamics of PMMA/CNT composite plates, JF Wang and SQ Shi and YZ Liu and JP Yang and LH Tam, NONLINEAR DYNAMICS, 109, 1517-1550 (2022). (DOI: 10.1007/s11071-022-07511-6) (abstract)
Molecular dynamics study on evaporation of high-salinity wastewater droplet, LX Zhan and H Chen and H Zhou and QY Feng and LY Gu and LJ Yang and ZK Sun, APPLIED THERMAL ENGINEERING, 213, 118752 (2022). (DOI: 10.1016/j.applthermaleng.2022.118752) (abstract)
Buckling of functionally graded hydrogen-functionalized graphene reinforced beams based on machine learning-assisted micromechanics models, J Yang and SY Zhao and YY Zhang and YH Zhang and W Zhang and S Kitipornchai, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 96, 104675 (2022). (DOI: 10.1016/j.euromechsol.2022.104675) (abstract)
Effects of vapor-liquid phase transitions on sound-wave propagation: A molecular dynamics study, Y Asano and H Watanabe and H Noguchi, PHYSICAL REVIEW FLUIDS, 7, 064302 (2022). (DOI: 10.1103/PhysRevFluids.7.064302) (abstract)
Effect of Ion Pair on Contact Angle for Phosphonium Ionic Liquids, T Liu and MH Rahman and PL Menezes and A Martini, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 4354-4363 (2022). (DOI: 10.1021/acs.jpcb.2c01989) (abstract)
Influences of iron and iron oxides on ultra-thin carbon-based tribofilm lubrication, TD Ta and AK Tieu and BH Tran, TRIBOLOGY INTERNATIONAL, 173, 107665 (2022). (DOI: 10.1016/j.triboint.2022.107665) (abstract)
Studying the effects of carbon nanotube contents on stretch-induced crystallization behavior of polyethylene/carbon nanotube nanocomposites using molecular dynamics simulations, J Yang and ZF Liu and ZP Zhou and YQ Ming and SM Li and TF Hao and YJ Nie, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 16021-16030 (2022). (DOI: 10.1039/d2cp01522f) (abstract)
Gas Adsorption and Diffusion Behaviors in Interfacial Systems Composed of a Polymer of Intrinsic Microporosity and Amorphous Silica: A Molecular Simulation Study, Y Yoshimoto and Y Tomita and K Sato and S Higashi and M Yamato and S Takagi and H Kawakami and I Kinefuchi, LANGMUIR, 38, 7567-7579 (2022). (DOI: 10.1021/acs.langmuir.2c00661) (abstract)
Stretchable Thermal Interface Materials by Tailoring the Chain Relaxation at the Filler/Polymer Interface, WB Ye and ZQ Ye and T Liang and XL Zeng and ZB Wen and LL Ren and R Sun and XL Zeng, ACS APPLIED POLYMER MATERIALS (2022). (DOI: 10.1021/acsapm.1c01871) (abstract)
Interaction between migrating (10 <(1)over bar > 2) twin boundary and extended < a > dislocations inside twin in pure Mg, Y Yue and J Nie, SCRIPTA MATERIALIA, 218, 114842 (2022). (DOI: 10.1016/j.scriptamat.2022.114842) (abstract)
Electrically Suppressed Outflow of Confined Liquid in Hydrophobic Nanopores, Y Gao and MT Yin and HZ Zhang and BX Xu, ACS NANO, 16, 9420-9427 (2022). (DOI: 10.1021/acsnano.2c02240) (abstract)
Tuning the interfacial friction force and thermal conductance by altering phonon properties at contact interface, Y Dong and YS Ding and ZY Rui and FM Lian and WB Hui and J Wu and ZG Wu and PX Yan, NANOTECHNOLOGY, 33, 235401 (2022). (DOI: 10.1088/1361-6528/ac56ba) (abstract)
Predicting stress-strain behavior of carbon nanotubes using neural networks, V Kosmerl and I Stajduhar and M Canadija, NEURAL COMPUTING & APPLICATIONS, 34, 17821-17836 (2022). (DOI: 10.1007/s00521-022-07430-y) (abstract)
Catalyst and substrate-free synthesis of graphene nanosheets by unzipping C-60 fullerene clusters using a pulse current method, SS Kim and HW Kim and A Mirzaei and W Oum and H Ham and YJ Kwon and S Mosleh- Shirazi and KY Shin and DJ Yu and SW Kang and EB Kim, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 149, 106831 (2022). (DOI: 10.1016/j.mssp.2022.106831) (abstract)
Molecular dynamics simulations of microstructural evolution of irradiated (U,Pu)O-2 studied via simulated XRD patterns, L Van Brutzel and P Fossati and A Chartier, JOURNAL OF NUCLEAR MATERIALS, 567, 153834 (2022). (DOI: 10.1016/j.jnucmat.2022.153834) (abstract)
Evaluation of hydrogen storage ability of hydroquinone clathrates using molecular simulations, T Mendez-Morales and H Montes-Campos and M Perez-Rodriguez and MM Pineiro, JOURNAL OF MOLECULAR LIQUIDS, 360, 119487 (2022). (DOI: 10.1016/j.molliq.2022.119487) (abstract)
Interlayer shear coupling in bilayer graphene, JL Liu and CH Zhu and ZL Zhang and QC Ren and XW Zhang and Y Zhang and YH Jin and W Qiu and HT Wang and JH Zhao and P Zhao, NPJ 2D MATERIALS AND APPLICATIONS, 6, 38 (2022). (DOI: 10.1038/s41699-022-00314-8) (abstract)
Non-Isothermal Dissolutive Wetting of Al-Ni and Cu-Ni Alloy Nanodroplets on a Cu(100) Substrate, SY Wang and ZJ Wang and SL Wang and YR Yang and CL Huang and XD Wang, JOURNAL OF THERMAL SCIENCE, 31, 1135-1144 (2022). (DOI: 10.1007/s11630-022-1624-7) (abstract)
Sr-Doped Superionic Hydrogen Glass: Synthesis and Properties of SrH22, DV Semenok and WH Chen and XL Huang and D Zhou and IA Kruglov and AB Mazitov and M Galasso and C Tantardini and X Gonze and AG Kvashnin and AR Oganov and T Cui, ADVANCED MATERIALS, 34, 2200924 (2022). (DOI: 10.1002/adma.202200924) (abstract)
Exploring dielectric spectra of polymer through molecular dynamics simulations, XD Yang and W Chen and Y Ren and LY Chu, MOLECULAR SIMULATION, 48, 935-943 (2022). (DOI: 10.1080/08927022.2022.2083122) (abstract)
Slip-Line-Guided Growth of Graphene, YLZ Li and HY Liu and ZH Chang and HX Li and SX Wang and L Lin and HL Peng and YJ Wei and LZ Sun and ZF Liu, ADVANCED MATERIALS, 34, 2201188 (2022). (DOI: 10.1002/adma.202201188) (abstract)
Diffusion behavior of gas molecules in the one-dimensional channel of AlPO4-5 molecular sieves, ZH Huang and LY Huang and WK Chen and J Jing and XF Liang and LS Zhang and YZ Tang and ZM Liu and Y He and HF Li, MICROPOROUS AND MESOPOROUS MATERIALS, 340, 112024 (2022). (DOI: 10.1016/j.micromeso.2022.112024) (abstract)
Rational design of mixed-matrix metal-organic framework membranes for molecular separations, SJ Datta and A Mayoral and NMS Bettahalli and PM Bhatt and M Karunakaran and ID Carja and D Fan and PGM Mileo and R Semino and G Maurin and O Terasaki and M Eddaoudi, SCIENCE, 376, 1080-+ (2022). (DOI: 10.1126/science.abe0192) (abstract)
Microstructure evolution in high-pressure phase transformations of CrFeNi and CoCrFeMnNi alloys, CC Wang and JH Chen and JW Yeh and SJ Lin and SY Chang and YC Lo and CC Yen and KH Lin and CM Tseng and TN Lam and SA Chen and CS Wu and CK Chang and BH Lin and MT Tang and HS Sheu and SW Chen and EW Huang, JOURNAL OF ALLOYS AND COMPOUNDS, 918, 165383 (2022). (DOI: 10.1016/j.jallcom.2022.165383) (abstract)
Machine Learning Force Field Aided Cluster Expansion Approach to Configurationally Disordered Materials: Critical Assessment of Training Set Selection and Size Convergence, JZ Xie and XY Zhou and D Luan and H Jiang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00017) (abstract)
Effect of crystallographic orientations on shock-induced plasticity for CoCrFeMnNi high-entropy alloy, BB Liu and ZY Jian and L Guo and XF Li and K Wang and HQ Deng and WY Hu and SF Xiao and DW Yuan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 226, 107373 (2022). (DOI: 10.1016/j.ijmecsci.2022.107373) (abstract)
Molecular Simulations Probing the Adsorption and Diffusion of Ammonia, Nitrogen, Hydrogen, and Their Mixtures in Bulk MFI Zeolite and MFI Nanosheets at High Temperature and Pressure, R Patel and J Castro and M Tsapatsis and JI Siepmann, JOURNAL OF CHEMICAL AND ENGINEERING DATA (2022). (DOI: 10.1021/acs.jced.2c00086) (abstract)
Why are physical sputtering yields similar for incident ions with different masses?-physical sputtering yields of the Lennard-Jones system, NA Mauchamp and S Hamaguchi, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 225209 (2022). (DOI: 10.1088/1361-6463/ac57dc) (abstract)
Nanoindentation of a nickel surface with twin boundaries using molecular dynamics simulations, Q Zhang and BR Zhou and YM Wang and ZF Zhang and ZW Zang and ZQ Lv, MATERIALS SCIENCE AND TECHNOLOGY, 38, 1218-1229 (2022). (DOI: 10.1080/02670836.2022.2075103) (abstract)
Coupled CFD-DEM modeling to predict how EPS affects bacterial biofilm deformation, recovery and detachment under flow conditions, YQ Xia and PG Jayathilake and BW Li and P Zuliani and D Deehan and J Longyear and P Stoodley and JJ Chen, BIOTECHNOLOGY AND BIOENGINEERING, 119, 2551-2563 (2022). (DOI: 10.1002/bit.28146) (abstract)
Insights into the thermal stability and conversion of carbon-based materials by using ReaxFF reactive force field: Recent advances and future directions, S AlAreeqi and D Bahamon and K Polychronopoulou and LF Vega, CARBON, 196, 840-866 (2022). (DOI: 10.1016/j.carbon.2022.05.035) (abstract)
Vorotis: Software for Voronoi tessellation analysis using the polyhedron code, K Nishio, COMPUTER PHYSICS COMMUNICATIONS, 278, 108418 (2022). (DOI: 10.1016/j.cpc.2022.108418) (abstract)
Composition dependence in glass-forming ability of Cu-Ag binary alloys, B Wu and L Kong and J Li, ACTA MATERIALIA, 235, 118059 (2022). (DOI: 10.1016/j.actamat.2022.118059) (abstract)
Mechanical properties are affected by coalescence mechanisms during sintering of metal powders: Case study of Al-Cu nanoparticles by molecular dynamics simulation, A Abedini and A Montazeri and A Malti and A Kardani, POWDER TECHNOLOGY, 405, 117567 (2022). (DOI: 10.1016/j.powtec.2022.117567) (abstract)
Dislocation-Induced Energy Dissipation in a Tunable Trilayer Graphene Resonator, L Yang and YF Huang and KH Liu and ZJ Wu and Q Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 10449-10458 (2022). (DOI: 10.1021/acs.jpcc.2c01878) (abstract)
Revelation of transport properties of ultra-thin ionomer films in catalyst layer of polymer electrolyte membrane fuel cells using molecular dynamics, JH Lee and HS Kang and SD Yim and YJ Sohn and SG Lee, APPLIED SURFACE SCIENCE, 598, 153815 (2022). (DOI: 10.1016/j.apsusc.2022.153815) (abstract)
Effect of expanded graphite on the thermal conductivity of sodium sulfate decahydrate (Na2SO4 center dot 10H(2)O) phase change composites, J Hirschey and M Goswami and DO Akamo and N Kumar and YZ Li and TJ LaClair and KR Gluesenkamp and S Graham, JOURNAL OF ENERGY STORAGE, 52, 104949 (2022). (DOI: 10.1016/j.est.2022.104949) (abstract)
Toward Recyclable Polymers: Ring-Opening Polymerization Enthalpy from First-Principles, H Tran and A Toland and K Stellmach and MK Paul and W Gutekunst and R Ramprasad, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 4778-4785 (2022). (DOI: 10.1021/acs.jpclett.2c00995) (abstract)
Modeling Speedup in Multi-OS Environments, BR Tauro and CH Liu and KC Hale, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 33, 1436-1450 (2022). (DOI: 10.1109/TPDS.2021.3114984) (abstract)
Development of 2NN MEAM potential for Fe-Al and atomistic investigation of surface and interface properties of the inhibition layer in galvanized Fe, KF Chen and S Mun and M Baskes and M Horstemeyer and B Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 045001 (2022). (DOI: 10.1088/1361-651X/ac57a4) (abstract)
Heats of formation and stress-strain relationship of Fe-Cr solid solutions from a constructed Fe-Cr potential, DK Peng and YC Jiang and HR Gong and CP Liang, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 225702 (2022). (DOI: 10.1088/1361-648X/ac5312) (abstract)
Evaluating the applicability of classical and neural network interatomic potentials for modeling body centered cubic polymorph of magnesium, JF Troncoso and V Turlo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 045009 (2022). (DOI: 10.1088/1361-651X/ac5ebc) (abstract)
Molecular dynamics simulation study on crystal anisotropy of single crystal Mg nano-scratch, YX Sun and JH Liu and JY Li and LG Dong and WH Zhao, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 484 (2022). (DOI: 10.1007/s00339-022-05581-2) (abstract)
Normalizing flows for atomic solids, P Wirnsberger and G Papamakarios and B Ibarz and S Racaniere and AJ Ballard and A Pritzel and C Blundell, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 3, 025009 (2022). (DOI: 10.1088/2632-2153/ac6b16) (abstract)
Effect of cryogenic nano-cutting on surface integrity of the single crystal gamma-TiAl alloy via atomic simulation, CL Lei and RC Feng and ZH Shao and HY Li and H Cao, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 491 (2022). (DOI: 10.1007/s00339-022-05640-8) (abstract)
Development of the new interatomic potentials for the wurtzite phase of ZnO, XW Wang and XW Sun and T Song and JH Tian and ZJ Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 482 (2022). (DOI: 10.1007/s00339-022-05572-3) (abstract)
Advances in Molecular Modeling of Ion-Protein Interaction Systems Towards Accurate Electrostatics: Methods and Applications, LL Shen, JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY, 21, 473-483 (2022). (DOI: 10.1142/S2737416521420072) (abstract)
Unraveling the effects of interface orientation and crystallography on the deformation mechanisms of accumulative roll-bonded Cu-Nb- multilayered nanocomposites using molecular dynamics, A Thyagatur and LT Mushongera, JOURNAL OF MOLECULAR MODELING, 28, 166 (2022). (DOI: 10.1007/s00894-022-05155-2) (abstract)
The loading speed facilitating stress relaxation behaviors of surface- modified silicon: a molecular dynamics study, J Chen and L Fang and HQ Chen and K Sun and S Dang and J Han, JOURNAL OF MOLECULAR MODELING, 28, 160 (2022). (DOI: 10.1007/s00894-022-05136-5) (abstract)
Spatiotemporal insights into the femtosecond laser homogeneous and heterogeneous melting aluminum by atomistic-continuum modeling, Y Meng and PF Ji and L Jiang and G Lin and JW Guo, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 520 (2022). (DOI: 10.1007/s00339-022-05610-0) (abstract)
Aggregation behavior of partially contacted graphene sheets in six- carbon alkanes: all-atom molecular dynamics simulation, SH Chen and QJ Li and D He and YL Liu and L Wang and MS Wang, JOURNAL OF MOLECULAR MODELING, 28, 169 (2022). (DOI: 10.1007/s00894-022-05164-1) (abstract)
Study on deprotonation from radiation-induced ionized acrylate polymers including acid-generation promoters for improving chemically amplified resists, K Okamoto and A Konda and Y Ishimaru and T Kozawa and Y Nakagawa and M Nishimura, JAPANESE JOURNAL OF APPLIED PHYSICS, 61, 066505 (2022). (DOI: 10.35848/1347-4065/ac67ba) (abstract)
Investigation on the mechanical properties of nanocrystalline Ni-W alloy with segregated GBAZ, G Li and RP Wang and FT Li and DS Zhu and F Zhang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 525 (2022). (DOI: 10.1007/s00339-022-05656-0) (abstract)
Unfolding the structural stability of nanoalloys via symmetry- constrained genetic algorithm and neural network potential, S Han and G Barcaro and A Fortunelli and S Lysgaard and T Vegge and HA Hansen, NPJ COMPUTATIONAL MATERIALS, 8, 121 (2022). (DOI: 10.1038/s41524-022-00807-6) (abstract)
Grain Size Effects on Mechanical Properties of Nanocrystalline Cu6Sn5 Investigated Using Molecular Dynamics Simulation, W Huang and KL Pan and B Wang and YB Gong, MATERIALS, 15, 3889 (2022). (DOI: 10.3390/ma15113889) (abstract)
Thermodynamic Formation Properties of Point Defects in Germanium Crystal, JP Luo and CY Zhou and QH Li and LJ Liu, MATERIALS, 15, 4026 (2022). (DOI: 10.3390/ma15114026) (abstract)
Molecular Dynamics Investigation of Spreading Performance of Physiological Saline on Surface, JH Pan and X Wang, MATERIALS, 15, 3925 (2022). (DOI: 10.3390/ma15113925) (abstract)
Phonon thermal transport in copper: The effect of size, crystal orientation, and grain boundaries, S Saether and MF Erichsen and SB Xiao and ZL Zhang and A Lervik and JY He, AIP ADVANCES, 12, 065301 (2022). (DOI: 10.1063/5.0094170) (abstract)
Mechanical Behaviors in Janus Transition-Metal Dichalcogenides: A Molecular Dynamics Simulation, F Yang and J Shang and LZ Kou and C Li and ZC Deng, NANOMATERIALS, 12, 1910 (2022). (DOI: 10.3390/nano12111910) (abstract)
Evolution of Preset Void and Damage Characteristics in Aluminum during Shock Compression and Release, YT Wan and JL Shao and GZ Yu and EF Guo and H Shu and XG Huang, NANOMATERIALS, 12, 1853 (2022). (DOI: 10.3390/nano12111853) (abstract)
Atomistic Simulations of the Permeability and Dynamic Transportation Characteristics of Diamond Nanochannels, BQ Li and B Dong and TX Shi and HF Zhan and YQ Zhang, NANOMATERIALS, 12, 1785 (2022). (DOI: 10.3390/nano12111785) (abstract)
Agglomeration Regimes of Particles under a Linear Laminar Flow: A Numerical Study, YZ Qian and SP Usher and PJ Scales and AD Stickland and A Alexiadis, MATHEMATICS, 10, 1931 (2022). (DOI: 10.3390/math10111931) (abstract)
Energy Deposition around Swift Carbon-Ion Tracks in Liquid Water, P de Vera and S Taioli and PE Trevisanutto and M Dapor and I Abril and S Simonucci and R Garcia-Molina, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 6121 (2022). (DOI: 10.3390/ijms23116121) (abstract)
Methodologyfor Molecular Dynamics Simulation of Plastic Deformation of a Nickel/Graphene Composite, KA Krylova and LR Safina and SA Shcherbinin and JA Baimova, MATERIALS, 15, 4038 (2022). (DOI: 10.3390/ma15114038) (abstract)
Indenter Size Effect on Stress Relaxation Behaviors of Surface-modified Silicon: A Molecular Dynamics Study, J Chen and L Fang and HQ Chen and K Sun and J Han, JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, 37, 370-377 (2022). (DOI: 10.1007/s11595-022-2541-z) (abstract)
Understanding the Anisotropic Mechanical Behavior of Single-Crystalline Alpha Quartz From the Insight of Molecular Dynamics, F Molaei, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 127, e2021JB023681 (2022). (DOI: 10.1029/2021JB023681) (abstract)
EAPOTc: An integrated empirical interatomic potential optimization platform for compound solids, B Yao and Z Liu and R Zhang, COMPUTATIONAL MATERIALS SCIENCE, 211, 111551 (2022). (DOI: 10.1016/j.commatsci.2022.111551) (abstract)
Nanotwin-induced ductile mechanism in thermoelectric semiconductor PbTe, M Huang and PC Zhai and GD Li and Q An and GD Li and WJ Li and QJ Zhang and WA Goddard, MATTER, 5 (2022). (DOI: 10.1016/j.matt.2022.03.010) (abstract)
A dual non-covalent bonding constructed continuous interfacial structure for reducing interfacial thermal resistance, B Wu and Y Li and W Chen and BY Ding and P Chen and R Xia and JS Qian, JOURNAL OF MATERIALS CHEMISTRY A, 10, 13858-13867 (2022). (DOI: 10.1039/d2ta02651a) (abstract)
Fluid Behavior in Clay-Hosted Nanopores with Varying Salinity: Insights into Molecular Dynamics, H Xiong and D Devegowda, SPE JOURNAL, 27, 1396-1410 (2022). (DOI: 10.2118/209212-PA) (abstract)
Probing the Mechanical Properties of Porous Nanoshells by Nanoindentation, FJ Valencia and V Aurora and M Ramirez and CJ Ruestes and A Prada and A Varas and J Rogan, NANOMATERIALS, 12, 2000 (2022). (DOI: 10.3390/nano12122000) (abstract)
Mesoscale Modeling of Agglomeration of Molecular Bottlebrushes: Focus on Conformations and Clustering Criteria, SD Tu and CK Choudhury and M Giltner and I Luzinov and O Kuksenok, POLYMERS, 14, 2339 (2022). (DOI: 10.3390/polym14122339) (abstract)
Effect of the Interface on the Compressibility of Substances with Spherical Nano-Inhomogeneities on the Example of Al/C-60, V Reshetniak and O Reshetniak and A Aborkin and V Nederkin and A Filippov, NANOMATERIALS, 12, 2045 (2022). (DOI: 10.3390/nano12122045) (abstract)
Atomistic Insights into the Phase Transformation of Single-Crystal Silicon during Nanoindentation, YJ Chung and GH Lee and HG Beom, NANOMATERIALS, 12, 2071 (2022). (DOI: 10.3390/nano12122071) (abstract)
Structure and Dynamics of Adsorbed Dopamine on Solvated Carbon Nanotubes and in a CNT Groove, QZ Jia and BJ Venton and KH DuBay, MOLECULES, 27, 3768 (2022). (DOI: 10.3390/molecules27123768) (abstract)
Faceting and Twin-Twin Interactions in {1121} and {1122} Twins in Titanium, C Barrett and J Martinez and M Nitol, METALS, 12, 895 (2022). (DOI: 10.3390/met12060895) (abstract)
Effects of Tearing Conditions on the Crack Propagation in a Monolayer Graphene Sheet, J Shi and WH Yu and CW Hu and HY Duan and JX Ji and YY Kang and K Cai, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 6471 (2022). (DOI: 10.3390/ijms23126471) (abstract)
Voronoi cell analysis: The shapes of particle systems, EA Lazar and JY Lu and CH Rycroft, AMERICAN JOURNAL OF PHYSICS, 90, 469-480 (2022). (DOI: 10.1119/5.0087591) (abstract)
Coupled surface-volume pyrolysis effects of carbon-phenolic resin composites under hyperthermal non-equilibrium flows, ZL Cui and ZF Ye and J Zhao and XC Sun and GC Yao and DS Wen, PHYSICS OF FLUIDS, 34, 062117 (2022). (DOI: 10.1063/5.0098325) (abstract)
Chaotic dynamics of small-sized charged Yukawa dust clusters, P Deshwal and M Yadav and C Prasad and S Sridev and Y Ahuja and S Maity and A Das, CHAOS, 32, 063136 (2022). (DOI: 10.1063/5.0086392) (abstract)
Positional information as a universal predictor of freezing, T Das and T Tlusty, EPL, 138, 57001 (2022). (DOI: 10.1209/0295-5075/ac32f5) (abstract)
Mechanical Performance and Deformation Behavior of CoCrNi Medium- Entropy Alloy at the Atomic Scale, ZF Liu and N Tian and YG Tong and YL Hu and DY Deng and MJ Zhang and ZH Cai and J Liu, CRYSTALS, 12, 753 (2022). (DOI: 10.3390/cryst12060753) (abstract)
Molecular dynamics study of microscopic deformation mechanism and tensile properties in AlxCoCrFeNi amorphous high-entropy alloys, J Jiang and WF Sun and N Luo, MATERIALS TODAY COMMUNICATIONS, 31, 103861 (2022). (DOI: 10.1016/j.mtcomm.2022.103861) (abstract)
Modeling cell biological features of meiotic chromosome pairing to study interlock resolution, EJ Navarro and WF Marshall and JC Fung, PLOS COMPUTATIONAL BIOLOGY, 18, e1010252 (2022). (DOI: 10.1371/journal.pcbi.1010252) (abstract)
An Atomistic Simulation of Special Tilt Boundaries in alpha-Ti: Structure, Energy, Point Defects, and Grain-Boundary Self-Diffusion, MG Urazaliev and ME Stupak and VV Popov, PHYSICS OF METALS AND METALLOGRAPHY, 123, 576-582 (2022). (DOI: 10.1134/S0031918X2206014X) (abstract)
Analysis of fatigue crack propagation mechanism of Ni3Al under supergravity at atomic size, L Ma and P Fei and CS Li and WY Hu, AIP ADVANCES, 12, 065223 (2022). (DOI: 10.1063/5.0090428) (abstract)
Computational study on the mechanical properties of lotus-type nanoporous magnesium under uniaxial tension and compression, WJ Zhu and CY Wang and W Li and XT Ma, MATERIALS EXPRESS, 12, 839-847 (2022). (DOI: 10.1166/mex.2022.2205) (abstract)
A new approach to modelling closed cell nanofoams and analysis of their mechanical properties, YO Yildiz, MATERIALS TODAY COMMUNICATIONS, 31, 103823 (2022). (DOI: 10.1016/j.mtcomm.2022.103823) (abstract)
Thermal conduction and rectification phenomena in nanoporous silicon membranes, KR Hahn and C Melis and L Colombo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 13625-13632 (2022). (DOI: 10.1039/d2cp00775d) (abstract)
Small-scale deformation behaviour of the AlCoCrFeNi2.1 eutectic high entropy alloy, SK Singh and G Kumar and PN Babu and S Pal and S Vashistha and MS Azam and S Dixit, PHILOSOPHICAL MAGAZINE, 102, 1708-1724 (2022). (DOI: 10.1080/14786435.2022.2080293) (abstract)
Machine learning for metallurgy IV: A neural network potential for Al- Cu-Mg and Al-Cu-Mg-Zn, D Marchand and WA Curtin, PHYSICAL REVIEW MATERIALS, 6, 053803 (2022). (DOI: 10.1103/PhysRevMaterials.6.053803) (abstract)
Disconnection-mediated motion of < 110 > tilt grain boundaries in alpha-Fe, N Kvashin and N Anento and A Serra, PHYSICAL REVIEW MATERIALS, 6, 053607 (2022). (DOI: 10.1103/PhysRevMaterials.6.053607) (abstract)
Predicting plasticity of amorphous solids from instantaneous normal modes, I Kriuchevskyi and TW Sirk and A Zaccone, PHYSICAL REVIEW E, 105, 055004 (2022). (DOI: 10.1103/PhysRevE.105.055004) (abstract)
Decipher the ultra-high strengthening and toughening efficiency of GNS- MgO/Mg layered composite with in-situ enhanced interface, YY Xiang and XJ Wang and HL Shi and XS Hu and C Xu and Q Zhang, CARBON, 196, 783-794 (2022). (DOI: 10.1016/j.carbon.2022.04.063) (abstract)
Application of atomic simulation for studying hydrogen embrittlement phenomena and mechanism in iron-based alloys, LS Dong and SZ Wang and GL Wu and JH Gao and XY Zhou and HH Wu and XP Mao, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 20288-20309 (2022). (DOI: 10.1016/j.ijhydene.2022.04.119) (abstract)
Atomistic insights on the deformation mechanisms of Co-x(CrNi)(100-x) multicomponent alloys: The effect of Co content, N Zhang and KF Gan and ZM Li, COMPUTATIONAL MATERIALS SCIENCE, 211, 111559 (2022). (DOI: 10.1016/j.commatsci.2022.111559) (abstract)
Thermal behavior of Bi-Ni core-shell nanoparticles with different Ni shell thicknesses: A molecular dynamics study, YJ Wang and FZ Wang and ZY Qi and YP Wang and WB Yu, COMPUTATIONAL MATERIALS SCIENCE, 211, 111557 (2022). (DOI: 10.1016/j.commatsci.2022.111557) (abstract)
Effect of Symmetric Tilt and Twist Grain Boundaries on the Void Nucleation, Growth and Spall in polycrystalline Al : Multiscale modelling, S Madhavan and H Hemani and PV Lakshminarayana and VR Ikkurthi and M Warrier, COMPUTATIONAL MATERIALS SCIENCE, 211, 111543 (2022). (DOI: 10.1016/j.commatsci.2022.111543) (abstract)
Atomistic study of coreshell and functionally graded nanospheres under compressive loading, P Malakar and MA Anan and M Islam and MSH Thakur and S Mojumder, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 226, 107367 (2022). (DOI: 10.1016/j.ijmecsci.2022.107367) (abstract)
Influence of surface roughness on methane flow in shale kerogen nano- slits, PY Huang and LM Shen and F Maggi and ZW Chen and ZJ Pan, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 103, 104650 (2022). (DOI: 10.1016/j.jngse.2022.104650) (abstract)
Extending ab initio simulations for the ion-ion structure factor of warm dense aluminum to the hydrodynamic limit using neural network potentials, M Schorner and HR Ruter and M French and R Redmer, PHYSICAL REVIEW B, 105, 174310 (2022). (DOI: 10.1103/PhysRevB.105.174310) (abstract)
Gel polymer dominated ion charging mechanisms within graphene nanochannels, HC Yang and JY Yang and CW Li and ZS Huang and A Bendavid and JH Yan and KF Cen and ZJ Han and Z Bo, JOURNAL OF POWER SOURCES, 541, 231684 (2022). (DOI: 10.1016/j.jpowsour.2022.231684) (abstract)
Imaging the facet surface strain state of supported multi-faceted Pt nanoparticles during reaction, M Dupraz and N Li and JM Carnis and LF Wu and S Labat and C Chatelier and R van de Poll and JP Hofmann and E Almog and SJ Leake and Y Watier and S Lazarev and F Westermeier and M Sprung and EJM Hensen and O Thomas and E Rabkin and MI Richard, NATURE COMMUNICATIONS, 13, 3003 (2022). (DOI: 10.1038/s41467-022-30592-1) (abstract)
Thermal transport of monolayer amorphous carbon and boron nitride, YT Zhang and YP Wang and YY Zhang and SX Du and ST Pantelides, APPLIED PHYSICS LETTERS, 120, 222201 (2022). (DOI: 10.1063/5.0089967) (abstract)
Breakdown of Archard law due to transition of wear mechanism from plasticity to fracture, JQ Hu and HX Song and S Sandfeld and XM Liu and YG Wei, TRIBOLOGY INTERNATIONAL, 173, 107660 (2022). (DOI: 10.1016/j.triboint.2022.107660) (abstract)
Polarisation of water under thermal fields: the effect of the molecular dipole and quadrupole moments, A Chapman and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 14924-14936 (2022). (DOI: 10.1039/d2cp00756h) (abstract)
Torsional fracture of carbon nanotube bundles: a reactive molecular dynamics study, ML Pereira and TD Oliveira and FF Monteiro and WF Da Cunha and PHD Neto and LA Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 15068-15074 (2022). (DOI: 10.1039/d2cp01589g) (abstract)
The microchannel type effects on water-Fe3O4 nanofluid atomic behavior: Molecular dynamics approach, XF Hu and AH Derakhshanfard and N Patra and I Khalid and AT Jalil and MJC Opulencia and RB Dehkordi and D Toghraie and M Hekmatifar and R Sabetvand, JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS, 135, 104396 (2022). (DOI: 10.1016/j.jtice.2022.104396) (abstract)
Effects of wettability and heat flux on water nanofilm phase change over copper plate, YZ Tang and LF Wu and J Xue and HF Li and JS Gao and Y He and LX Ma, APPLIED THERMAL ENGINEERING, 213, 118638 (2022). (DOI: 10.1016/j.applthermaleng.2022.118638) (abstract)
Molecular-Level Insights into Unique Behavior of Water Molecules Confined in the Heterojunction between One- and Two-Dimensional Nanochannels, F Fang and S Fu and J Lin and J Zhu and ZY Dai and GB Zhou and Z Yang, LANGMUIR, 38, 7300-7311 (2022). (DOI: 10.1021/acs.langmuir.2c00825) (abstract)
Nanoscale insights into the damage tolerance of Cantor alloys at cryogenic temperatures, WM Ji and MS Wu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 226, 107406 (2022). (DOI: 10.1016/j.ijmecsci.2022.107406) (abstract)
Mechanical properties and ?/?? interfacial misfit network evolution: A study towards the creep behavior of Ni-based single crystal superalloys, AR Khoei and M Youzi and GT Eshlaghi, MECHANICS OF MATERIALS, 171, 104368 (2022). (DOI: 10.1016/j.mechmat.2022.104368) (abstract)
Molecular dynamics investigation of xenon, uranium, and oxygen diffusion in UO2 nuclear fuel, SM Zamzamian and A Zolfaghari and Z Kowsar, COMPUTATIONAL MATERIALS SCIENCE, 211, 111553 (2022). (DOI: 10.1016/j.commatsci.2022.111553) (abstract)
Effects of Interfacial Solvation Structures on the Morphological Stability of Potassium Metal Anodes Revealed by Operando Diagnosis, BY Ma and P Sittisomwong and JY Ma and P Bai, ACS APPLIED ENERGY MATERIALS, 5, 7124-7133 (2022). (DOI: 10.1021/acsaem.2c00716) (abstract)
Thermal conductance of the water-gold interface: The impact of the treatment of surface polarization in non-equilibrium molecular simulations, JD Olarte-Plata and F Bresme, JOURNAL OF CHEMICAL PHYSICS, 156, 204701 (2022). (DOI: 10.1063/5.0090983) (abstract)
Machine learning accelerated random structure searching: Application to yttrium superhydrides, JB Charraud and G Geneste and M Torrent and JB Maillet, JOURNAL OF CHEMICAL PHYSICS, 156, 204102 (2022). (DOI: 10.1063/5.0085173) (abstract)
Practical guide to replica exchange transition interface sampling and forward flux sampling, SW Hall and GD Leines and S Sarupria and J Rogal, JOURNAL OF CHEMICAL PHYSICS, 156, 200901 (2022). (DOI: 10.1063/5.0080053) (abstract)
OptiBoost: A method for choosing a safe and efficient boost for the bond-boost method in accelerated molecular dynamics simulations with hyperdynamics, JM Cui and KA Fichthorn, JOURNAL OF CHEMICAL PHYSICS, 156, 204107 (2022). (DOI: 10.1063/5.0088521) (abstract)
Adhesive wear with a coarse-grained discrete element model, S Pham-Ba and JF Molinari, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 397, 115124 (2022). (DOI: 10.1016/j.cma.2022.115124) (abstract)
Boiling heat transfer of nanofluids on the graphene membrane: A molecular dynamics simulation, Z Wang and L Li, APPLIED THERMAL ENGINEERING, 213, 118708 (2022). (DOI: 10.1016/j.applthermaleng.2022.118708) (abstract)
Anomalous layer-dependent lubrication on graphene-covered substrate: Competition between adhesion and plasticity, YC Chen and ZZ Guan and JN Liu and W Yang and HL Wang, APPLIED SURFACE SCIENCE, 598, 153762 (2022). (DOI: 10.1016/j.apsusc.2022.153762) (abstract)
How do external forces related to mass and charge affect the structures and dynamics of an ionic liquid?, YJ Guan and R Clark and F Philippi and XP Zhang and T Welton, JOURNAL OF CHEMICAL PHYSICS, 156, 204312 (2022). (DOI: 10.1063/5.0091322) (abstract)
The dissolutive wetting behavior between liquid iron and carbonaceous materials: Experiment and ReaxFF molecular dynamics simulation, CH Jiang and M Barati and KJ Li and PM Guo and A Danaei and W Liang and ZS Bi and JL Zhang, JOURNAL OF MOLECULAR LIQUIDS, 360, 119435 (2022). (DOI: 10.1016/j.molliq.2022.119435) (abstract)
Tunable lattice thermal conductivity of twisted bilayer MoS2, S Mandal and I Maity and A Das and M Jain and PK Maiti, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 13860-13868 (2022). (DOI: 10.1039/d2cp01304e) (abstract)
Simultaneous Electrochemical Exfoliation and Covalent Functionalization of MoS2 Membrane for Ion Sieving, L Mei and ZL Cao and T Ying and RJ Yang and HR Peng and G Wang and L Zheng and Y Chen and CY Tang and D Voiry and HH Wang and AB Farimani and ZY Zeng, ADVANCED MATERIALS, 34, 2201416 (2022). (DOI: 10.1002/adma.202201416) (abstract)
The behaviors of dislocation loops punched by helium interstitials accumulation under the temperature gradient field in tungsten, LF Zhou and WH He and CY He and MH Wang and YH Li, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 59, 1519-1526 (2022). (DOI: 10.1080/00223131.2022.2068690) (abstract)
Fixture-free omnidirectional prestretching fabrication and integration of crumpled in-plane micro-supercapacitors, Y Wang and Y Zhao and YY Han and XY Li and CL Dai and XQ Zhang and XT Jin and CX Shao and B Lu and CZ Wang and HH Cheng and F Liu and LT Qu, SCIENCE ADVANCES, 8, eabn8338 (2022). (DOI: 10.1126/sciadv.abn8338) (abstract)
Deformation evolution of Cu/Ta nanoscale multilayer during nanoindentation by a molecular dynamics study, JY Wang and JQ Shi and Y Lu and G Jin and JH Wang and YX Jiang and Q Zhou, SURFACE & COATINGS TECHNOLOGY, 441, 128562 (2022). (DOI: 10.1016/j.surfcoat.2022.128562) (abstract)
Modeling fission spikes in nuclear fuel using a multigroup model of electronic energy transport, JL Wormald and AI Hawari, JOURNAL OF NUCLEAR MATERIALS, 566, 153797 (2022). (DOI: 10.1016/j.jnucmat.2022.153797) (abstract)
A fast atomistic approach to finite-temperature surface elasticity of crystalline solids, S Saxena and M Spinola and P Gupta and DM Kochmann, COMPUTATIONAL MATERIALS SCIENCE, 211, 111511 (2022). (DOI: 10.1016/j.commatsci.2022.111511) (abstract)
Deformation dynamics of h-BN reinforced polyethylene nanocomposite under shock/impact loading, A Chaurasia and RS Mulik and A Parashar, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 225, 107379 (2022). (DOI: 10.1016/j.ijmecsci.2022.107379) (abstract)
CNT-motor driven by competition between thermal fluctuation and REF, K Cai and PW Wu and J Shi and Z Zhong and YY Zhang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 225, 107372 (2022). (DOI: 10.1016/j.ijmecsci.2022.107372) (abstract)
py-MCMD: Python Software for Performing Hybrid Monte Carlo/Molecular Dynamics Simulations with GOMC and NAMD, MS Barhaghi and B Crawford and G Schwing and DJ Hardy and JE Stone and L Schwiebert and J Potoff and E Tajkhorshid, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.1c00911) (abstract)
Anion-kinetics-selective graphene anode and cation-energy-selective MXene cathode for high-performance capacitive deionization, Z Bo and ZS Huang and CX Xu and YC Chen and E Wu and JH Yan and K Cen and HC Yang and K Ostrikov, ENERGY STORAGE MATERIALS, 50, 395-406 (2022). (DOI: 10.1016/j.ensm.2022.05.042) (abstract)
Flexible actuator by electric bending of saline solution-filled carbon nanotubes, X Gao and FJ Zhang and XH Hu and ZQ Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 215301 (2022). (DOI: 10.1088/1361-6463/ac55bf) (abstract)
The role of surface chemistry on CO2 adsorption in biomass-derived porous carbons by experimental results and molecular dynamics simulations, MS Khosrowshahi and MA Abdol and H Mashhadimoslem and E Khakpour and HBM Emrooz and S Sadeghzadeh and A Ghaemi, SCIENTIFIC REPORTS, 12, 8917 (2022). (DOI: 10.1038/s41598-022-12596-5) (abstract)
Iron atom-cluster interactions increase activity and improve durability in Fe-N-C fuel cells, X Wan and QT Liu and JY Liu and SY Liu and XF Liu and LR Zheng and JX Shang and RH Yu and JL Shui, NATURE COMMUNICATIONS, 13, 2963 (2022). (DOI: 10.1038/s41467-022-30702-z) (abstract)
Reactive Molecular Dynamics Simulations of the Depolymerization of Polyethylene Using Graphene-Oxide-Supported Platinum Nanoparticles, WG Zhang and FW Starr and KL Beers and JF Douglas, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 3167-3173 (2022). (DOI: 10.1021/acs.jpca.2c01167) (abstract)
Atomic-scale mechanical behaviors of polycrystalline graphene under biaxial loadings and high temperature, Y Su and B Yang and Q Wei and N Hu, CERAMICS INTERNATIONAL, 48, 18918-18924 (2022). (DOI: 10.1016/j.ceramint.2022.03.172) (abstract)
Revealing the crucial role of rough energy landscape on self-diffusion in high-entropy alloys based on machine learning and kinetic Monte Carlo, B Xu and J Zhang and SH Ma and YX Xiong and SS Huang and J Kai and SJ Zhao, ACTA MATERIALIA, 234, 118051 (2022). (DOI: 10.1016/j.actamat.2022.118051) (abstract)
Full length article Examination of computed aluminum grain boundary structures and energies that span the 5D space of crystallographic character, ER Homer and GLW Hart and CB Owens and DM Hensley and JC Spendlove and LH Serafin, ACTA MATERIALIA, 234, 118006 (2022). (DOI: 10.1016/j.actamat.2022.118006) (abstract)
Theory of spontaneous grain boundary roughening in high entropy alloys, C Baruffi and WA Curtin, ACTA MATERIALIA, 234, 118011 (2022). (DOI: 10.1016/j.actamat.2022.118011) (abstract)
Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping, R Dsouza and L Huber and B Grabowski and J Neugebauer, PHYSICAL REVIEW B, 105, 184111 (2022). (DOI: 10.1103/PhysRevB.105.184111) (abstract)
Predicting Solute Diffusivity in Polymers Using Time-Temperature Superposition, RM Elder and DM Saylor, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3768-3777 (2022). (DOI: 10.1021/acs.jpcb.2c00057) (abstract)
Roughness Volumes: An Improved RoughMob Concept for Predicting the Increase of Molecular Mobility upon Coarse-Graining, MK Meinel and F Muller-Plathe, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3737-3747 (2022). (DOI: 10.1021/acs.jpcb.2c00944) (abstract)
Predicting the Thermodynamics of Ionic Liquids: What to Expect from PC- SAFT and COSMO-RS?, L Jiriste and M Klajmon, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3717-3736 (2022). (DOI: 10.1021/acs.jpcb.2c00685) (abstract)
Bulk viscosity of gaseous argon from molecular dynamics simulations, L Alboul and SV Lishchuk, PHYSICAL REVIEW E, 105, 054135 (2022). (DOI: 10.1103/PhysRevE.105.054135) (abstract)
Evaluation of structural and mechanical strength of symmetric tilt interface in W/Fe composite laminate using molecular dynamics, J Ding and ZY Li and WQ Wang and YZ Ma and WS Liu and CP Liang, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 168, 110800 (2022). (DOI: 10.1016/j.jpcs.2022.110800) (abstract)
Enhanced water evaporation under spatially gradient electric Fields: A molecular dynamics study, SW Wu and ZH Xu and SY Tian and TF Luo and GP Xiong, JOURNAL OF MOLECULAR LIQUIDS, 360, 119410 (2022). (DOI: 10.1016/j.molliq.2022.119410) (abstract)
Novel Molecular-Level Insight into the Self-Healing Behavior and Mechanism of Polyurethane-Urea Elastomer Based on a Noncovalent Strategy, JL Chen and CC Li and H Jia and ZH Shen and R Zhao and T Su and B Xiang and XJ Wang and DW Boukhvalov and ZY Luo and YL Luo, MACROMOLECULES, 55, 4776-4789 (2022). (DOI: 10.1021/acs.macromol.2c00608) (abstract)
Structured globules with twisted arrangement of helical blocks: Computer simulation, AA Abramova and MK Glagolev and VV Vasilevskaya, POLYMER, 253, 124974 (2022). (DOI: 10.1016/j.polymer.2022.124974) (abstract)
Toward Recyclable Polymers: Ring-Opening Polymerization from First- Principles, H Tran and A Toland and K Stellmach and MK Paul and W Gutekunst and R Ramprasad, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4778-4785 (2022). (DOI: 10.1021/acs.jpclett.2c00995) (abstract)
A computational investigation of applicability of nonlinear fracture mechanics in nano-scale fracture of graphene, B Mousavi and A Sadeghirad and V Lotfi, MATERIALS TODAY COMMUNICATIONS, 31, 103687 (2022). (DOI: 10.1016/j.mtcomm.2022.103687) (abstract)
Theory and simulation of electrokinetic fluctuations in electrolyte solutions at the mesoscale, MG Deng and F Tushar and L Bravo and A Ghoshal and G Karniadakis and Z Li, JOURNAL OF FLUID MECHANICS, 942, A29 (2022). (DOI: 10.1017/jfm.2022.377) (abstract)
Nanoscale Thin-Film Boiling Processes on Heterogeneous Surfaces, S Gao and J Qu and ZC Liu and W Liu, LANGMUIR, 38, 6352-6362 (2022). (DOI: 10.1021/acs.langmuir.2c00276) (abstract)
Effect of Topology on the Statics and Dynamics of a Polymer Chain at the Fluid-Fluid Interface: A Molecular Dynamics Simulation Study, J Thongam and LS Shagolsem, LANGMUIR, 38, 6330-6342 (2022). (DOI: 10.1021/acs.langmuir.2c00210) (abstract)
Simulations of Friction Anisotropy on Self-Assembled Monolayers in Water, K Ahmad and QP Yang and A Martini, LANGMUIR, 38, 6273-6280 (2022). (DOI: 10.1021/acs.langmuir.1c03234) (abstract)
Ultra-dense dislocations stabilized in high entropy oxide ceramics, Y Han and XY Liu and QQ Zhang and MZ Huang and Y Li and W Pan and PA Zong and LY Li and ZS Yang and YJ Feng and P Zhang and CL Wan, NATURE COMMUNICATIONS, 13, 2871 (2022). (DOI: 10.1038/s41467-022-30260-4) (abstract)
Unraveling the effects of gas species and surface wettability on the morphology of interfacial nanobubbles, KD Hu and L Luo and XM Sun and H Li, NANOSCALE ADVANCES, 4, 2893-2901 (2022). (DOI: 10.1039/d2na00009a) (abstract)
Structural Relaxation and Vitrification in Dense Cross-Linked Polymer Networks: Simulation, Theory, and Experiment, BC Mei and TW Lin and GS Sheridan and CM Evans and CE Sing and KS Schweizer, MACROMOLECULES, 55, 4159-4173 (2022). (DOI: 10.1021/acs.macromol.2c00277) (abstract)
A Coarse-Grained Molecular Dynamics Study of Strongly Charged Polyelectrolyte Coacervates: Interfacial, Structural, and Dynamical Properties, HY Liang and JJ de Pablo, MACROMOLECULES, 55, 4146-4158 (2022). (DOI: 10.1021/acs.macromol.2c00246) (abstract)
Subdiffusive High-Pressure Hydrogen Gas Dynamics in Elastomers, M Brownell and AL Frischknecht and MA Wilson, MACROMOLECULES, 55, 3788-3800 (2022). (DOI: 10.1021/acs.macromol.2c00204) (abstract)
Study of diffusion and conduction in lithium garnet oxides LixLa3Zrx-5Ta7-xO12 by machine learning interatomic potentials, J Dai and Y Jiang and W Lai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 15025-15033 (2022). (DOI: 10.1039/d2cp00591c) (abstract)
Drained and undrained heat capacity of swelling clays, T Honorio and L Brochard, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 15003-15014 (2022). (DOI: 10.1039/d2cp01419j) (abstract)
Graphyne nano-spirals under tension: Effects of base structures on superelasticity and fracture mechanisms, A Narjabadifam and B Abazadeh and MMS Fakhrabadi, MECHANICS OF MATERIALS, 171, 104367 (2022). (DOI: 10.1016/j.mechmat.2022.104367) (abstract)
Temperature-dependent magnetism in Fe foams via spin-lattice dynamics, R Meyer and F Valencia and G Dos Santos and R Aparicio and EM Bringa and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 211, 111483 (2022). (DOI: 10.1016/j.commatsci.2022.111483) (abstract)
The combined effect of carbon and chromium enrichment on (100) loop absorption in iron, G Bonny and A Bakaev and D Terentyev, COMPUTATIONAL MATERIALS SCIENCE, 211, 111533 (2022). (DOI: 10.1016/j.commatsci.2022.111533) (abstract)
Tunable Orientation and Assembly of Polymer-Grafted Nanocubes at Fluid- Fluid Interfaces, YL Zhou and TY Tang and BHJ Lee and G Arya, ACS NANO, 16, 7457-7470 (2022). (DOI: 10.1021/acsnano.1c10416) (abstract)
Interactions of Gas Particles with Graphene during High-Throughput Compressible Flow Exfoliation: A Molecular Dynamics Simulations Study, S Ahmed and S Arabha and RI Gonzalez and R Rizvi, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c00425) (abstract)
Mixed Halide Ordering as a Tool for the Stabilization of Ruddlesden- Popper Structures, J Ovcar and TL Leung and L Grisanti and Z Skoko and M Vrankic and KH Low and SX Wang and PY You and H Ahn and I Loncaric and AB Djurisic and J Popovic, CHEMISTRY OF MATERIALS, 34, 4286-4297 (2022). (DOI: 10.1021/acs.chemmater.1c03815) (abstract)
Electromechanical response of stacked h-BN layers: A computational study, VK Choyal and SI Kundalwal, DIAMOND AND RELATED MATERIALS, 126, 109126 (2022). (DOI: 10.1016/j.diamond.2022.109126) (abstract)
Connection between water's dynamical and structural properties: Insights from ab initio simulations, C Herrero and M Pauletti and G Tocci and M Iannuzzi and L Joly, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2121641119 (2022). (DOI: 10.1073/pnas.2121641119) (abstract)
Atomic-scale friction between single-asperity contacts unveiled through in situ transmission electron microscopy, X Wang and ZY Liu and Y He and SS Tan and GF Wang and SX Mao, NATURE NANOTECHNOLOGY, 17, 737-+ (2022). (DOI: 10.1038/s41565-022-01126-z) (abstract)
Rheological response of a glass-forming liquid having large bidispersity, V Vaibhav and J Horbach and P Chaudhuri, SOFT MATTER, 18, 4427-4436 (2022). (DOI: 10.1039/d2sm00326k) (abstract)
Phase transition properties of thin liquid films with various thickness on different wettability surfaces, CZ Hu and ZX Pei and L Shi and DW Tang and ML Bai, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 135, 106125 (2022). (DOI: 10.1016/j.icheatmasstransfer.2022.106125) (abstract)
Nanoparticle surface charge-enhanced heat capacity in molten salt phase change materials for thermal energy storage, H Wen and S Lin and CY Zhao and E. Wang, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 243, 111795 (2022). (DOI: 10.1016/j.solmat.2022.111795) (abstract)
Elastic properties of body-centered cubic iron in Earth's inner core, AB Belonoshko and SI Simak and W Olovsson and OY Vekilova, PHYSICAL REVIEW B, 105, L180102 (2022). (DOI: 10.1103/PhysRevB.105.L180102) (abstract)
Spontaneous and Selective Potassium Transport through a Suspended Tailor-Cut Ti3C2Tx MXene Film, JC Lao and K Zhou and SF Pan and JY Luo and J Gao and AP Dong and L Jiang, ACS NANO, 16, 9142-9149 (2022). (DOI: 10.1021/acsnano.2c01304) (abstract)
Study on thermal properties of triangular graphene with different boundary types, B Yang and YQ Yang and L Li and P Yang, MICRO AND NANOSTRUCTURES, 166, 207213 (2022). (DOI: 10.1016/j.micrna.2022.207213) (abstract)
Simulations of plasticity in diamond nanoparticles showing ultrahigh strength, GG Vidable and RI Gonzalez and FJ Valencia and N Amigo and D Tramontina and EM Bringa, DIAMOND AND RELATED MATERIALS, 126, 109109 (2022). (DOI: 10.1016/j.diamond.2022.109109) (abstract)
Resource allocation for task-level speculative scientific applications: A proof of concept using Parallel Trajectory Splicing, A Garmon and V Ramakrishnaiah and D Perez, PARALLEL COMPUTING, 112, 102936 (2022). (DOI: 10.1016/j.parco.2022.102936) (abstract)
The behavior of methane-water mixtures under elevated pressures from simulations using many-body potentials, VN Robinson and R Ghosh and CK Egan and M Riera and C Knight and F Paesani and A Hassanali, JOURNAL OF CHEMICAL PHYSICS, 156, 194504 (2022). (DOI: 10.1063/5.0089773) (abstract)
Analytical approach to chiral active systems: Suppressed phase separation of interacting Brownian circle swimmers, J Bickmann and S Broeker and J Jeggle and R Wittkowski, JOURNAL OF CHEMICAL PHYSICS, 156, 194904 (2022). (DOI: 10.1063/5.0085122) (abstract)
Multiscale modeling of electrospray ion emission, EM Petro and X Gallud and SK Hampl and M Schroeder and C Geiger and PC Lozano, JOURNAL OF APPLIED PHYSICS, 131, 193301 (2022). (DOI: 10.1063/5.0065615) (abstract)
Biasing crystallization in fused silica: An assessment of optimal metadynamics parameters, F Lodesani and MC Menziani and S Urata and A Pedone, JOURNAL OF CHEMICAL PHYSICS, 156, 194501 (2022). (DOI: 10.1063/5.0089183) (abstract)
Controlling cluster size in 2D phase-separating binary mixtures with specific interactions, I Palaia and A Saric, JOURNAL OF CHEMICAL PHYSICS, 156, 194902 (2022). (DOI: 10.1063/5.0087769) (abstract)
The role of carbon allotropes on the radiation resistance of Cu-based nanocomposites: An atomistic, energetic, and thermodynamic perspective, M Amini and B Azadegan and H Akbarzadeh and R Gharaei, COMPUTATIONAL MATERIALS SCIENCE, 211, 111518 (2022). (DOI: 10.1016/j.commatsci.2022.111518) (abstract)
Surface reconstruction in core@shell nanoalloys: Interplay between size and strain, M Settem and P Kumar and I Adlakha and AK Kanjarla, ACTA MATERIALIA, 234, 118038 (2022). (DOI: 10.1016/j.actamat.2022.118038) (abstract)
The physical origin of observed repulsive forces between general dislocations and twin boundaries in FCC metals: An atom-continuum coupling study, JY Zhang and HW Zhang and Q Li and LZ Cheng and HF Ye and YG Zheng and J Lu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 109, 221-227 (2022). (DOI: 10.1016/j.jmst.2021.08.058) (abstract)
Uncovering the softening mechanism and exploring the strengthening strategies in extremely fine nanograined metals: A molecular dynamics study, HR Peng and ZY Jian and CX Liu and LK Huang and YM Ren and F Liu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 109, 186-196 (2022). (DOI: 10.1016/j.jmst.2021.08.078) (abstract)
Recipes for superior ionic conductivities in thin-film ceria-based electrolytes, D Kemp and A Tarancon and RA De Souza, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 12926-12936 (2022). (DOI: 10.1039/d2cp01335e) (abstract)
Atomic-Scale Study of Grain Boundary Evolution in the Abrasive Wear of An Al-Li Alloy, BB Kong and DS Wen and L Wang and LH Wang and SR Wang and T Xiao, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 75, 2547-2557 (2022). (DOI: 10.1007/s12666-022-02627-0) (abstract)
Hierarchical twinning governed by defective twin boundary in metallic materials, Q Zhu and QS Huang and YZ Tian and SC Zhao and YB Chen and G Cao and KX Song and YJ Zhou and W Yang and Z Zhang and XH An and HF Zhou and JW Wang, SCIENCE ADVANCES, 8, eabn8299 (2022). (DOI: 10.1126/sciadv.abn8299) (abstract)
Ultrapermeable 2D-channeled graphene-wrapped zeolite molecular sieving membranes for hydrogen separation, R Kukobat and M Sakai and H Tanaka and H Otsuka and F Vallejos-Burgos and C Lastoskie and M Matsukata and Y Sasaki and K Yoshida and T Hayashi and K Kaneko, SCIENCE ADVANCES, 8, eabl3521 (2022). (DOI: 10.1126/sciadv.abl3521) (abstract)
Rational Materials Design for In Operando Electropolymerization of Evolvable Organic Electrochemical Transistors, JY Gerasimov and A Halder and AH Mousa and S Ghosh and PC Harikesh and T Abrahamsson and D Bliman and J Strandberg and M Massetti and I Zozoulenko and DT Simon and M Berggren and R Olsson and S Fabiano, ADVANCED FUNCTIONAL MATERIALS, 32, 2202292 (2022). (DOI: 10.1002/adfm.202202292) (abstract)
Revealing nanoscale material deformation mechanism and surface/subsurface characteristics in vibration-assisted nano-grinding of single-crystal iron, WW Huang and JY Tang and WH Zhou and W Shao and MH Yi and X Zhao and J Wen, APPLIED SURFACE SCIENCE, 597, 153692 (2022). (DOI: 10.1016/j.apsusc.2022.153692) (abstract)
Onset of catalytic activity of graphene nanosheets in reaction with energetic materials evaluated by ReaxFF molecular dynamics simulation, L Song and FQ Zhao and SY Xu and XH Ju and CC Ye, SURFACES AND INTERFACES, 31, 102024 (2022). (DOI: 10.1016/j.surfin.2022.102024) (abstract)
Molecular dynamics study of temperature effect on deformation behavior of m-plane 4H-SiC film by nanoindentation, LH Xue and G Feng and S Liu, VACUUM, 202, 111192 (2022). (DOI: 10.1016/j.vacuum.2022.111192) (abstract)
Towards large-scale and spatiotemporally resolved diagnosis of electronic density of states by deep learning, QY Zeng and B Chen and XX Yu and S Zhang and DD Kang and H Wang and JY Dai, PHYSICAL REVIEW B, 105, 174109 (2022). (DOI: 10.1103/PhysRevB.105.174109) (abstract)
Interaction between a dislocation and nanotwin-hcp lamella in Ni-based concentrated alloys from atomistic simulations, S Hayakawa and HX Xu, SCRIPTA MATERIALIA, 218, 114810 (2022). (DOI: 10.1016/j.scriptamat.2022.114810) (abstract)
Radiation-induced segregation on dislocation loops in austenitic Fe-Cr- Ni alloys, C Dai and P Saidi and B Langelier and Q Wang and CD Judge and MR Daymond and M Mattucci, PHYSICAL REVIEW MATERIALS, 6, 053606 (2022). (DOI: 10.1103/PhysRevMaterials.6.053606) (abstract)
Collective Drifts in Vibrated Granular Packings: The Interplay of Friction and Structure, A Plati and A Puglisi, PHYSICAL REVIEW LETTERS, 128, 208001 (2022). (DOI: 10.1103/PhysRevLett.128.208001) (abstract)
Atomistic evidence of hydrodynamic heat transfer in nanowires, P Desmarchelier and A Beardo and FX Alvarez and A Tanguy and K Termentzidis, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 194, 123003 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123003) (abstract)
Atomic-scale insight into interaction mechanism between extended dislocation and amorphous phase in high entropy alloys, L Han and HY Song and M An and Y Li, JOURNAL OF NON-CRYSTALLINE SOLIDS, 590, 121695 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121695) (abstract)
Density and viscosity of liquid mixtures formed by n-hexane, ethanol, and cyclopentyl methyl ether, M Cartes and G Chaparro and G Alonso and A Mejia, JOURNAL OF MOLECULAR LIQUIDS, 359, 119353 (2022). (DOI: 10.1016/j.molliq.2022.119353) (abstract)
Molecular Dynamics Simulations of Reverse Osmosis in Silica Nanopores, B Wild and CE White and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c01815) (abstract)
Tensile deformation behavior and generalized stacking fault energy surface of gamma-Fe23C6 by atomistic modelling, FF Xia and YP Chen and D Liang and ZY He, VACUUM, 202 (2022). (DOI: 10.1016/j.vacuum.2022.111180) (abstract)
Layer-dependent fracture strength of few-layer WS2 induced by interlayer sliding: a molecular dynamics study, H Zhan and XF Tan and X Zhang and GX Xie and D Guo, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 205301 (2022). (DOI: 10.1088/1361-6463/ac4725) (abstract)
A topology framework for macromolecular complexes and condensates, M Heidari and D Moes and O Schullian and B Scalvini and A Mashaghi, NANO RESEARCH, 15, 9809-9817 (2022). (DOI: 10.1007/s12274-022-4355-x) (abstract)
On the Role of Amides and Imides for Understanding GaN Syntheses from Ammonia Solution: Molecular Mechanics Models of Ammonia, Amide and Imide Interactions with Gallium Nitride, T Wonglakhon and D Zahn, CHEMPHYSCHEM, 23, e202200117 (2022). (DOI: 10.1002/cphc.202200117) (abstract)
Solubilities and Transport Properties of CO2, Oxalic Acid, and Formic Acid in Mixed Solvents Composed of Deep Eutectic Solvents, Methanol, and Propylene Carbonate, N Dawass and J Langeveld and M Ramdin and E Perez- Gallent and AA Villanueva and EJM Giling and J Langerak and LJP van den Broeke and TJH Vlugt and OA Moultos, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3572-3584 (2022). (DOI: 10.1021/acs.jpcb.2c01425) (abstract)
Kinetic analysis of wetting and spreading at high temperatures: A review, QL Lin and KB Xie and R Sui and DK Mu and R Cao and JH Chang and F Qiu, ADVANCES IN COLLOID AND INTERFACE SCIENCE, 305, 102698 (2022). (DOI: 10.1016/j.cis.2022.102698) (abstract)
Adsorption-Desorption Hysteresis in Shale Formation: New Insights into the Underlying Mechanisms, S Alafnan, ENERGY & FUELS, 36, 5307-5315 (2022). (DOI: 10.1021/acs.energyfuels.2c00444) (abstract)
Effect of the Cations (Na+, Ca2+, Fe2+, and Fe3+) on the Partially Hydrolyzed Polyacrylamide Shrinking by Molecular Dynamics Simulations, AA Giraldo and I Moncayo-Riascos and R Ribadeneira, ENERGY & FUELS, 36, 5228-5239 (2022). (DOI: 10.1021/acs.energyfuels.1c03694) (abstract)
Fracture mechanism of a Ni-base alloy under high-temperature cyclic deformation: Experiments and microstructure characterization, KM Wang and HY Jing and LY Xu and L Zhao and YD Han and K Song and XY Qi and ML Su, MATERIALS CHARACTERIZATION, 189, 111944 (2022). (DOI: 10.1016/j.matchar.2022.111944) (abstract)
Understanding the unusual-caged dynamics from the microstructure and interatomic interactions in binary metallic glass-forming liquids, Y Chen and S Pan and X Lu and H Kang and Y Zhang and M Zhang and S Feng and KL Ngai and L Wang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 590, 121699 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121699) (abstract)
Characteristic parameter to predict the lubricant outflow from porous polyimide retainer material, WB Chen and PZ Zhu and H Liang and WZ Wang, TRIBOLOGY INTERNATIONAL, 173, 107596 (2022). (DOI: 10.1016/j.triboint.2022.107596) (abstract)
Anomalous size effect on yield strength enabled by compositional heterogeneity in high-entropy alloy nanoparticles, JY Yan and S Yin and M Asta and RO Ritchie and J Ding and Q Yu, NATURE COMMUNICATIONS, 13, 2789 (2022). (DOI: 10.1038/s41467-022-30524-z) (abstract)
Stretching-induced nucleation and crystallization of cyclic polyethylene: Insights from molecular dynamics simulation, YQ Ming and ZP Zhou and J Yang and TF Hao and YJ Nie, EUROPEAN POLYMER JOURNAL, 173, 111232 (2022). (DOI: 10.1016/j.eurpolymj.2022.111232) (abstract)
Development of Chemical Kinetics Models from Atomistic Reactive Molecular Dynamics Simulations: Application to Iso-octane Combustion and Rubber Ablative Degradation, K Sasikumar and R Ranganathan and S Rokkam and T Desai and R Burnes and P Cross, JOURNAL OF PHYSICAL CHEMISTRY A (2022). (DOI: 10.1021/acs.jpca.2c00901) (abstract)
Molecular Simulations of CH4 and CO2 Diffusion in Rigid Nanoporous Amorphous Materials, R Thyagarajan and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 8530-8538 (2022). (DOI: 10.1021/acs.jpcc.2c01609) (abstract)
Atomistic Simulation of the Lattice Properties of SnSe, AN Filanovich and YV Lysogorskiy and AA Povzner, SEMICONDUCTORS, 56, 169-174 (2022). (DOI: 10.1134/S1063782622020051) (abstract)
Seipin transmembrane segments critically function in triglyceride nucleation and lipid droplet budding from the membrane, S Kim and J Chung and H Arlt and AJ Pak and RV Farese and TC Walther and GA Voth, ELIFE, 11, e75808 (2022). (DOI: 10.7554/eLife.75808) (abstract)
Full-Atomistic Optimized Potentials for Liquid Simulations and Polymer Consistent Force Field Models for Biocompatible Shape-Memory Poly(?-caprolactone), I Yungerman and I Starodumov and A Fulati and K Uto and M Ebara and Y Moskovitz, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3961-3972 (2022). (DOI: 10.1021/acs.jpcb.2c01973) (abstract)
SPaMD studio: An integrated platform for atomistic modeling, simulation, analysis, and visualization, Z Liu and B Yao and R Zhang, COMPUTATIONAL MATERIALS SCIENCE, 210, 111027 (2022). (DOI: 10.1016/j.commatsci.2021.111027) (abstract)
Optimization of SiO2 with GHA and basin hopping, A Lahti and R Ostermark and K Kokko, COMPUTATIONAL MATERIALS SCIENCE, 210, 111011 (2022). (DOI: 10.1016/j.commatsci.2021.111011) (abstract)
Molecular dynamics simulations of lanthanum chloride by deep learning potential, TX Feng and J Zhao and WS Liang and GM Lu, COMPUTATIONAL MATERIALS SCIENCE, 210, 111014 (2022). (DOI: 10.1016/j.commatsci.2021.111014) (abstract)
Molecular dynamics simulations on the intergranular crack propagation of magnesium bicrystals, ZY Xing and HD Fan and GZ Kang, COMPUTATIONAL MATERIALS SCIENCE, 210, 111058 (2022). (DOI: 10.1016/j.commatsci.2021.111058) (abstract)
Enhanced thermal transport at metal/molten salt interface in nanoconfinement: A molecular dynamics study, F Liang and GCQ Pan and WL Wang and JF Lu and XL Wei and J Ding and SL Liu, JOURNAL OF MOLECULAR LIQUIDS, 359, 119362 (2022). (DOI: 10.1016/j.molliq.2022.119362) (abstract)
Effect of Ring Rigidity on the Statics and Dynamics of Linear Catenanes, P Chiarantoni and C Micheletti, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.1c02542) (abstract)
Physical property and interface binding energy calculation of polyimide/boron nitride nanosheets thermally conductive composite insulating materials, XS Wang and T Zhao and YH Wang and L Zhang and L Zou and YT Zhang, COMPUTATIONAL MATERIALS SCIENCE, 210, 111051 (2022). (DOI: 10.1016/j.commatsci.2021.111051) (abstract)
Zwitterionization of common hemodialysis membranes: assessment of different immobilized structure impact on hydrophilicity and biocompatibility of poly aryl ether sulfone (PAES) and cellulose triacetate (CTA) hemodialysis membranes, A Mollahosseini and A Abdelrasoul, STRUCTURAL CHEMISTRY, 33, 1965-1982 (2022). (DOI: 10.1007/s11224-022-01940-0) (abstract)
On the synergistic effect of asphaltene and surfactant to reduce n-dodecane-water interfacial tension: insights from molecular dynamics simulations, BL Peng and SF Xiao and YY Wang and Z Qu and LF Yuan and WD Liu and QF Hou and XQ Tang and Y Pei, MOLECULAR SIMULATION, 48, 1133-1142 (2022). (DOI: 10.1080/08927022.2022.2072494) (abstract)
Molecular Dynamics Simulation of a Single Carbon Chain through an Asymmetric Double-Layer Graphene Nanopore for Prolonging the Translocation Time, YH Zhou and HD Wang, ACS OMEGA, 7, 16422-16429 (2022). (DOI: 10.1021/acsomega.2c00438) (abstract)
Molecular Dynamics Simulations of Nitrate/MgO Interfaces andUnderstanding Metastability of Thermochemical Materials, A Shkatulov and B Becit and D Zahn, ACS OMEGA, 7, 16371-16379 (2022). (DOI: 10.1021/acsomega.2c00095) (abstract)
Enhancement mechanism of fracture-resistance of CrMnFeCoNi high-entropy alloys: A molecular dynamics study, PW Liu and HG Xiang and HT Li and XH Peng, ADVANCED POWDER TECHNOLOGY, 33, 103603 (2022). (DOI: 10.1016/j.apt.2022.103603) (abstract)
Molecular dynamics study of instantaneous interfacial thermal resistance of droplets on flat crystalline surface during cooling and ice formation, Y Ueki and Y Tsutsumi and M Shibahara, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 194, 123004 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123004) (abstract)
Tunning lattice thermal conductivity of bilayer and trilayer molybdenum disulfide thermoelectric materials through twist angles, XH Nie and J Xue and L Zhao and S Deng and HP Xiong, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 194, 123005 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123005) (abstract)
Fast and stable solar/thermal energy storage via gradient SiC foam- based phase change composite, QY Luo and XL Liu and HC Yao and HL Wang and Q Xu and Y Tian and JG Wang and Y Jin and YM Xuan and YL Ding, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 194, 123012 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123012) (abstract)
Shear strain alters the structure and migration mechanism of self- interstitial atoms in copper, B Zhang and C Wheatley and P Chen and X Qian and MJ Demkowicz, PHYSICAL REVIEW MATERIALS, 6, 053605 (2022). (DOI: 10.1103/PhysRevMaterials.6.053605) (abstract)
The Critical Diameter for Continuous Evaporation Is between 3 and 4 nm for Hydrophilic Nanopores, S Yesudasan, LANGMUIR (2022). (DOI: 10.1021/acs.langmuir.2c00159) (abstract)
Combining Experimental and Theoretical Techniques to Gain an Atomic Level Understanding of the Defect Binding Mechanism in Hard Carbon Anodes for Sodium Ion Batteries, TW Surta and E Koh and ZF Li and DB Fast and XL Ji and PA Greaney and MR Dolgos, ADVANCED ENERGY MATERIALS, 12, 2200647 (2022). (DOI: 10.1002/aenm.202200647) (abstract)
Geometric percolation of hard-sphere dispersions in shear flow, I Pihlajamaa and R de Bruijn and P van der Schoot, SOFT MATTER, 18, 4167-4177 (2022). (DOI: 10.1039/d2sm00375a) (abstract)
Multiscale mechanical consequences of ocean acidification for cold- water corals, U Wolfram and MP Fernandez and S McPhee and E Smith and RJ Beck and JD Shephard and A Ozel and CS Erskine and J Buscher and J Titschack and JM Roberts and SJ Hennige, SCIENTIFIC REPORTS, 12, 8052 (2022). (DOI: 10.1038/s41598-022-11266-w) (abstract)
Mechanical annealing and yielding transition in cyclically sheared binary glasses, NV Priezjev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 590, 121697 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121697) (abstract)
Efficiency of the vacancy pipe diffusion along an edge dislocation in MgO, MLD Reis and Y Giret and P Carrez and P Cordier, COMPUTATIONAL MATERIALS SCIENCE, 211, 111490 (2022). (DOI: 10.1016/j.commatsci.2022.111490) (abstract)
Insights into adsorption and diffusion behavior of shale oil in slit nanopores: A molecular dynamics simulation study, XH Dong and WJ Xu and RJ Liu and ZX Chen and N Lu and WT Guo, JOURNAL OF MOLECULAR LIQUIDS, 359, 119322 (2022). (DOI: 10.1016/j.molliq.2022.119322) (abstract)
Molecular Dynamics Analysis of 6H-SiC Subsurface Damage by Nanofriction, DL Yu and HL Zhang and XY Feng and DH Liao and NX Wu, ACS OMEGA, 7, 18168-18178 (2022). (DOI: 10.1021/acsomega.2c02115) (abstract)
The superior lubricating performance and unique mechanism of oil- soluble protic ionic liquids with short alkyl chains, HL Fang and Y Li and SW Zhang and Q Ding and LT Hu and K Lu, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 623, 257-266 (2022). (DOI: 10.1016/j.jcis.2022.04.174) (abstract)
Efficient d-dimensional molecular dynamics simulations for studies of the glass-jamming transition, RS Hoy and KA Interiano-Alberto, PHYSICAL REVIEW E, 105, 055305 (2022). (DOI: 10.1103/PhysRevE.105.055305) (abstract)
Modified Lucas-Washburn theory for fluid filling in nanotubes, M Heiranian and NR Aluru, PHYSICAL REVIEW E, 105, 055105 (2022). (DOI: 10.1103/PhysRevE.105.055105) (abstract)
Combined experimental and computational study on the promising monoethanolamine+2-(ethylamino)ethanol plus sulfolane biphasic aqueous solution for CO2 absorption, QL Luo and B Yoon and HX Gao and J Lv and GS Hwang and M Xiao and ZW Liang, CHEMICAL ENGINEERING JOURNAL, 446, 136674 (2022). (DOI: 10.1016/j.cej.2022.136674) (abstract)
A neural network-assisted open boundary molecular dynamics simulation method, JE Floyd and JR Lukes, JOURNAL OF CHEMICAL PHYSICS, 156, 184114 (2022). (DOI: 10.1063/5.0083198) (abstract)
Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors, SR Tee and DJ Searles, JOURNAL OF CHEMICAL PHYSICS, 156, 184101 (2022). (DOI: 10.1063/5.0086986) (abstract)
Elastic wave propagation in a single-layered hexagonal boron nitride metamaterial, YB Jing and LF Wang, JOURNAL OF APPLIED PHYSICS, 131, 185104 (2022). (DOI: 10.1063/5.0086508) (abstract)
Collective guiding of acoustically propelled nano- and microparticles, T Nitschke and J Stenhammar and R Wittkowski, NANOSCALE ADVANCES, 4, 2844-2856 (2022). (DOI: 10.1039/d2na00007e) (abstract)
Molecular simulations of the effects of substitutions on the dissolution properties of amorphous cellulose acetate, YX Shi and SH Li and ZP Zhao, CARBOHYDRATE POLYMERS, 291, 119610 (2022). (DOI: 10.1016/j.carbpol.2022.119610) (abstract)
Mechanical response of graphene with nanopore under nanoindentation via molecular dynamics simulations, Y Xu and QQ Cao and LJ Li and XC Zhang and H Li and FL Huang, SURFACES AND INTERFACES, 31, 102045 (2022). (DOI: 10.1016/j.surfin.2022.102045) (abstract)
Fracture of single crystal silicon caused by nonlinear evolution of surface acoustic waves, ZW Liu and B Lin and XH Liang and AY Du and XK Ma, ENGINEERING FRACTURE MECHANICS, 269, 108505 (2022). (DOI: 10.1016/j.engfracmech.2022.108505) (abstract)
Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles, HTL Nguyen and DM Huang, JOURNAL OF CHEMICAL PHYSICS, 156, 184118 (2022). (DOI: 10.1063/5.0085006) (abstract)
Slip and stress from low shear rate nonequilibrium molecular dynamics: The transient-time correlation function technique, L Maffioli and ER Smith and JP Ewen and PJ Daivis and D Dini and BD Todd, JOURNAL OF CHEMICAL PHYSICS, 156, 184111 (2022). (DOI: 10.1063/5.0088127) (abstract)
Molecular dynamics study on the microscopic mechanism of in-service welding damage and failure, Q Wu and AF Yu and ZT Kang and C Kuang and H Liu, ENGINEERING FAILURE ANALYSIS, 137, 106402 (2022). (DOI: 10.1016/j.engfailanal.2022.106402) (abstract)
Atomistic investigation of elementary dislocation properties influencing mechanical behaviour of Cr15Fe46Mn17Ni22 alloy and Cr20Fe70Ni10 alloy, A Daramola and A Fraczkiewicz and G Bonny and A Nomoto and G Adjanor and C Domain and G Monnet, COMPUTATIONAL MATERIALS SCIENCE, 211, 111508 (2022). (DOI: 10.1016/j.commatsci.2022.111508) (abstract)
Effects of gradient and patterned wetting configuration on condensation over hybrid wetting surface from atomistic viewpoint, S Paul and MN Hasan, JOURNAL OF MOLECULAR LIQUIDS, 359, 119347 (2022). (DOI: 10.1016/j.molliq.2022.119347) (abstract)
Non-Newtonian shear viscosity of confined water in forsterite nanoslits: insights from molecular dynamics simulations, R Guo and YM Yin and T Gao and SC Lin and LL Zhao, MOLECULAR SIMULATION, 48, 1175-1185 (2022). (DOI: 10.1080/08927022.2022.2074480) (abstract)
Molecular dynamics study on surface formation and phase transformation in nanometric cutting of beta-Sn, ZF Xue and M Lai and FF Xu and FZ Fang, ADVANCES IN MANUFACTURING, 10, 356-367 (2022). (DOI: 10.1007/s40436-022-00399-w) (abstract)
Atomevo: a web server combining protein modelling, docking, molecular dynamic simulation and MMPBSA analysis of Candida antarctica lipase B (CaIB) fusion protein, JH Hao and DJ Zheng and YH Ye and JT Yu and XY Li and MJ Xiong and WH Jiang and KP He and PY Li and YS Lv and WM Gu and LH Lai and YD Wu and SL Cao, BIORESOURCES AND BIOPROCESSING, 9, 53 (2022). (DOI: 10.1186/s40643-022-00546-y) (abstract)
Ultrafast water permeation through nanochannels with a densely fluorous interior surface, Y Itoh and S Chen and R Hirahara and T Konda and T Aoki and T Ueda and I Shimada and JJ Cannon and C Shao and J Shiomi and KV Tabata and H Noji and K Sato and T Aida, SCIENCE, 376, 738-+ (2022). (DOI: 10.1126/science.abd0966) (abstract)
Heat transfer through hydrogenated graphene superlattice nanoribbons: a computational study, MZ Dehaghani and S Habibzadeh and O Farzadian and KV Kostas and MR Saeb and C Spitas and AH Mashhadzadeh, SCIENTIFIC REPORTS, 12, 7966 (2022). (DOI: 10.1038/s41598-022-12168-7) (abstract)
A variational integrator for the Discrete Element Method, DND Klerk and T Shire and ZW Gao and AT McBride and CJ Pearce and P Steinmann, JOURNAL OF COMPUTATIONAL PHYSICS, 462, 111253 (2022). (DOI: 10.1016/j.jcp.2022.111253) (abstract)
A parallel algorithm for the concurrent atomistic-continuum methodology, A Diaz and BY Gu and Y Li and SJ Plimpton and DL McDowell and YP Chen, JOURNAL OF COMPUTATIONAL PHYSICS, 463, 111140 (2022). (DOI: 10.1016/j.jcp.2022.111140) (abstract)
Accelerated computation of lattice thermal conductivity using neural network interatomic potentials, JM Choi and K Lee and S Kim and M Moon and W Jeong and S Han, COMPUTATIONAL MATERIALS SCIENCE, 211, 111472 (2022). (DOI: 10.1016/j.commatsci.2022.111472) (abstract)
Buckling Mechanics Modulus Measurement of Anisotropic Cellulose Nanocrystal Thin Films, NA Miller and ZF Li and WJ Xia and CS Davis, ACS APPLIED POLYMER MATERIALS, 4, 3045-3053 (2022). (DOI: 10.1021/acsapm.1c01514) (abstract)
Designing the cross-linked network to tailor the mechanical fracture of elastomeric polymer materials, K Li and ZW Li and J Liu and SP Wen and L Liu and LQ Zhang, POLYMER, 252, 124931 (2022). (DOI: 10.1016/j.polymer.2022.124931) (abstract)
Boron Cage Triggered Micellization of a Neutral-Cationic Block Copolymer and Preparation of Boron-Containing Layer-by-Layer Microparticles, U Aydemir and E Ugur and C Ermis and FN Aydemir and E Ozdemir and S Banerjee and E Yildirim and A Akdag and I Erel-Goktepe, ACS APPLIED POLYMER MATERIALS, 4, 3448-3461 (2022). (DOI: 10.1021/acsapm.2c000603448) (abstract)
Mechanistic Origin of Orientation-Dependent Substructure Evolution in Aluminum and Aluminum-Magnesium Alloys, A Prakash and TN Tak and Abu Anand and NN Pai and SVSN Murty and CV Singh and PJ Guruprasad and I Samajdar, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 53, 2689-2707 (2022). (DOI: 10.1007/s11661-022-06698-y) (abstract)
Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials, S Kang and W Jeong and C Hong and S Hwang and Y Yoon and S Han, NPJ COMPUTATIONAL MATERIALS, 8, 108 (2022). (DOI: 10.1038/s41524-022-00792-w) (abstract)
Impact of host phonons on interstitial diffusion, CG Tang and G Sun and Y Liu, SCIENTIFIC REPORTS, 12, 7840 (2022). (DOI: 10.1038/s41598-022-11662-2) (abstract)
Molecular dynamics simulations of phase change materials for thermal energy storage: a review, H Tafrishi and S Sadeghzadeh and R Ahmadi, RSC ADVANCES, 12, 14776-14807 (2022). (DOI: 10.1039/d2ra02183h) (abstract)
Completely Computational Model Setup for Spectroscopic Techniques: The Ab Initio Molecular Dynamics Indirect Hard Modeling Approach, J Wohl and WA Kopp and I Yevlakhovych and L Bahr and HJ Koss and K Leonhard, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 2845-2853 (2022). (DOI: 10.1021/acs.jpca.2c01061) (abstract)
Size effects of graphene sheets on the strengthening mechanism of Al- graphene composites: A molecular dynamics study, ZL Qiu and ZB Zhang and YN Xiong and X Luo and ZQ Li and KH Zheng and WY Hu, APPLIED SURFACE SCIENCE, 596, 153546 (2022). (DOI: 10.1016/j.apsusc.2022.153546) (abstract)
Orientation dependence of shock-induced change of habit plane for the 1/2 < 111 > dislocation loop and plasticity in tungsten, L Guo and L Wang and N Gao and YC Chen and BB Liu and WY Hu and SF Xiao and K Wang and F Gao and HQ Deng, INTERNATIONAL JOURNAL OF PLASTICITY, 155, 103329 (2022). (DOI: 10.1016/j.ijplas.2022.103329) (abstract)
Long-Range Ionic and Short-Range Hydration Effects Govern Strongly Anisotropic Clay Nanoparticle Interactions, A Zen and T Bui and TTB Le and WJ Tay and K Chellappah and IR Collins and RD Rickman and A Striolo and A Michaelides, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 8143-8151 (2022). (DOI: 10.1021/acs.jpcc.2c01306) (abstract)
Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics, A Rahbari and R Hartkamp and OA Moultos and A Bos and LJP van den Broeke and M Ramdin and D Dubbeldam and AV Lyulin and TJH Vlugt, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 8121-8133 (2022). (DOI: 10.1021/acs.jpcc.2c01226) (abstract)
Elucidating the Atomic Structures of the Gel Layer Formed during Aluminoborosilicate Glass Dissolution: An Integrated Experimental and Simulation Study, K Furutani and T Ohkubo and JC Du and K Ohara and K Deguchi and S Ohki and T Shimizu and Y Inagaki and R Matsubara and K Ishida, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 7999-8015 (2022). (DOI: 10.1021/acs.jpcc.1c10463) (abstract)
Molecular dynamics simulations on shock induced plasticity and stacking fault of coherent {001} Ni/Ni3Al laminate composite, JH Hao and XB Jing and B Liu and Y Wang and ZQ Wang and WZ He and WJ Zhao and L Feng, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 18, 4930-4945 (2022). (DOI: 10.1016/j.jmrt.2022.04.074) (abstract)
Viscoelastic response of fluid trapped between two dissimilar van der Waals surfaces, E Tendong and T Saha-Dasgupta and J Chakrabarti, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 195101 (2022). (DOI: 10.1088/1361-648X/ac53d8) (abstract)
Molecular dynamic simulation on temperature evolution of SiC under directional microwave radiation, TA Khan and PA Burr and D Payne and M Juhl and U Das and B Hallam and D Bagnall and BP Veettil, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 195701 (2022). (DOI: 10.1088/1361-648X/ac553c) (abstract)
EH-DPD: a dissipative particle dynamics approach to electrohydrodynamics, A Gubbiotti and M Chinappi and CM Casciola, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 572 (2022). (DOI: 10.1140/epjp/s13360-022-02770-z) (abstract)
Thermal and mechanical characterization of nanoporous two-dimensional MoS2 membranes, VT Pham and TH Fang, SCIENTIFIC REPORTS, 12, 7777 (2022). (DOI: 10.1038/s41598-022-11883-5) (abstract)
Legendre-Fenchel transforms capture layering transitions in porous media, O Galteland and E Bering and K Kristiansen and D Bedeaux and S Kjelstrup, NANOSCALE ADVANCES, 4, 2660-2670 (2022). (DOI: 10.1039/d1na00846c) (abstract)
Molecular dynamics simulations on the mechanical properties of gyroidal bicontinuous Cu/Ni nanocomposites, JJ Li and J Li and QY Zhao and R Xia, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 18, 4738-4747 (2022). (DOI: 10.1016/j.jmrt.2022.04.142) (abstract)
Mesoscopic simulations of inertial drag enhancement and polymer migration in viscoelastic solutions flowing around a confined array of cylinders, DN Simavilla and M Ellero, JOURNAL OF NON-NEWTONIAN FLUID MECHANICS, 305, 104811 (2022). (DOI: 10.1016/j.jnnfm.2022.104811) (abstract)
Coupling lattice model and many-body dissipative particle dynamics to make elastocapillary simulation simple, C Chen and T Zhang, EXTREME MECHANICS LETTERS, 54, 101741 (2022). (DOI: 10.1016/j.eml.2022.101741) (abstract)
Atomistic thermodynamics and kinetics of dicalcium silicate dissolution, Y Tao and S Zare and FZ Wang and MJA Qomi, CEMENT AND CONCRETE RESEARCH, 157, 106833 (2022). (DOI: 10.1016/j.cemconres.2022.106833) (abstract)
Molecular dynamics simulations on AlCl3-LiCl molten salt with deep learning potential, M Bu and WS Liang and GM Lu, COMPUTATIONAL MATERIALS SCIENCE, 210, 111494 (2022). (DOI: 10.1016/j.commatsci.2022.111494) (abstract)
Topological understanding of thermal conductivity in synthetic slag melts for energy recovery: An experimental and molecular dynamic simulation study, J Yang and Z Wang and I Sohn, ACTA MATERIALIA, 234, 118014 (2022). (DOI: 10.1016/j.actamat.2022.118014) (abstract)
Strain-tuning of transport gaps and semiconductor-to-conductor phase transition in twinned graphene, F Arca and JP Mendez and M Ortiz and MP Ariza, ACTA MATERIALIA, 234, 117987 (2022). (DOI: 10.1016/j.actamat.2022.117987) (abstract)
Mechanically Robust Irradiation, Atomic Oxygen, and Static-Durable CrOx/CuNi Coatings on Kapton Serving as Space Station Solar Cell Arrays, YF Zhang and Q Li and H Yuan and WQ Yan and SNA Chen and ML Qiu and B Liao and L Chen and X Ouyang and X Zhang and MJ Ying, ACS APPLIED MATERIALS & INTERFACES, 14, 21461-21473 (2022). (DOI: 10.1021/acsami.2c03123) (abstract)
Shock compression of nanoporous silicon carbide at high strain rate, ZC Chen and XQ Zhang and WH Li and XH Yao, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 224, 107320 (2022). (DOI: 10.1016/j.ijmecsci.2022.107320) (abstract)
Insights into Mass Transfer Barriers in Metal-Organic Frameworks, BC Bukowski and FA Son and YW Chen and L Robison and T Islamoglu and RQ Snurr and OK Farha, CHEMISTRY OF MATERIALS, 34, 4134-4141 (2022). (DOI: 10.1021/acs.chemmater.2c00462) (abstract)
Modeling the Structural Heterogeneity of Vicinal Silanols and Its Effects on TiCl4 Grafting onto Amorphous Silica, SA Khan and SM Godahewa and PN Wimalasiri and WH Thompson and SL Scott and B Peters, CHEMISTRY OF MATERIALS, 34, 3920-3930 (2022). (DOI: 10.1021/acs.chemmater.1c04016) (abstract)
Molecular dynamics simulation of perforation of graphene under impact by fullerene projectiles, Y Zhang and Y Qiu and FZ Niu and AS Ademiloye, MATERIALS TODAY COMMUNICATIONS, 31, 103642 (2022). (DOI: 10.1016/j.mtcomm.2022.103642) (abstract)
Accurate Sequence-Dependent Coarse-Grained Model for Conformational and Elastic Properties of Double-Stranded DNA, S Assenza and R Perez, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3239-3256 (2022). (DOI: 10.1021/acs.jctc.2c00138) (abstract)
Size-and-Shape Space Gaussian Mixture Models for StructuralClustering of Molecular Dynamics Trajectories, H Klem and GM Hocky and M McCullagh, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3218-3230 (2022). (DOI: 10.1021/acs.jctc.1c01290) (abstract)
SPICA Force Field for Proteins and Peptides, S Kawamoto and HH Liu and Y Miyazaki and S Seo and M Dixit and R DeVane and C MacDermaid and G Fiorin and ML Klein and W Shinoda, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3204-3217 (2022). (DOI: 10.1021/acs.jctc.1c01207) (abstract)
All-Atom Simulation Method for Zeeman Alignment and DipolarAssembly of Magnetic Nanoparticles, AU Mahmood and YG Yingling, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3122-3135 (2022). (DOI: 10.1021/acs.jctc.1c01253) (abstract)
Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials, HL Xu and R Cabriolu and B Smit, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2826-2835 (2022). (DOI: 10.1021/acs.jctc.2c00094) (abstract)
Irradiation-induced toughening of calcium aluminoborosilicate glasses, XT Ren and T Du and HB Peng and LR Jensen and CAN Biscio and L Fajstrup and M Bauchy and MM Smedskjaer, MATERIALS TODAY COMMUNICATIONS, 31, 103649 (2022). (DOI: 10.1016/j.mtcomm.2022.103649) (abstract)
Cooperative antimicrobial action of melittin on lipid membranes: A coarse-grained molecular dynamics study, Y Miyazaki and W Shinoda, BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1864, 183955 (2022). (DOI: 10.1016/j.bbamem.2022.183955) (abstract)
Competitive adsorption of asphaltene and n-heptane on quartz surfaces and its effect on crude oil transport through nanopores, XY Hong and H Yu and HY Xu and XQ Wang and X Jin and HA Wu and FC Wang, JOURNAL OF MOLECULAR LIQUIDS, 359, 119312 (2022). (DOI: 10.1016/j.molliq.2022.119312) (abstract)
A new method for computing the anisotropic free energy of the crystal- melt interface, LK Wu and BQ Fu and L Wang and L Liu and GC Hu and B Xu and YL Zhang and J Liu, COMPUTATIONAL MATERIALS SCIENCE, 210, 111481 (2022). (DOI: 10.1016/j.commatsci.2022.111481) (abstract)
Gas Adsorption in Zeolite and Thin Zeolite Layers: Molecular Simulation, Experiment, and Adsorption Potential Theory, W Kellouai and P Judeinstein and M Plazanet and S Baudoin and M Drobek and A Julbe and B Coasne, LANGMUIR, 38, 5428-5438 (2022). (DOI: 10.1021/acs.langmuir.1c03420) (abstract)
Molecular Dynamics Predictions of Shock-Induced Pore Collapse in (010)-Oriented beta-HMX: Effects of Sample Thickness and Transverse Orientation, and Run-To-Run Variability among Statistically Equivalent Samples, PH Zhao and D Perera and T Sewell, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202200030 (2022). (DOI: 10.1002/prep.202200030) (abstract)
Unveiling the grain boundary-related effects on the incipient plasticity and dislocation behavior in nanocrystalline CrCoNi medium- entropy alloy, S Sun and Y Yang and CX Han and GX Sun and Y Chen and HX Zong and JJ Hu and S Han and XZ Liao and XD Ding and JS Lian, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 127, 98-107 (2022). (DOI: 10.1016/j.jmst.2022.02.041) (abstract)
Atomistically calibrated Tsai-Wu criterion for orthotropic layered 2D materials and interpreting accuracy-A study on failure of hBN, S Lahkar and KM Reddy, MECHANICS OF MATERIALS, 170, 104345 (2022). (DOI: 10.1016/j.mechmat.2022.104345) (abstract)
Mechanical properties of 2D materials: A review on molecular dynamics based nanoindentation simulations, L Patra and R Pandey, MATERIALS TODAY COMMUNICATIONS, 31, 103623 (2022). (DOI: 10.1016/j.mtcomm.2022.103623) (abstract)
Computational insight into the grain boundary structure and atomic mobility in metallic lithium, AV Sergeev and AA Rulev and YO Kondratyeva and LV Yashina, ACTA MATERIALIA, 233, 117988 (2022). (DOI: 10.1016/j.actamat.2022.117988) (abstract)
Competing Effects of Hydration and Cation Complexation in Single-Chain Alginate, ZJ Li and S Srebnik and OJ Rojas, BIOMACROMOLECULES, 23, 1949-1957 (2022). (DOI: 10.1021/acs.biomac.1c01591) (abstract)
From stacking fault to phase transformation: A quantitative model of plastic deformation of CoCrFeMnNi under different strain rates, ZP Zhang and JX Kou and LQ Chen and JY Guo and XY Duan and B Shan and XB Duan, INTERMETALLICS, 146, 107585 (2022). (DOI: 10.1016/j.intermet.2022.107585) (abstract)
Dynamics of Topology-dependent Water Purification by Siliceous Zeolite Membranes, SSM Khadem and AH Mashhadzadeh and F Yousefi and SM Sajadi and S Habibzadeh and MT Munir and N Rabiee and RS Varma and M Badawi and EC Lima and MR Saeb, JOURNAL OF MOLECULAR LIQUIDS, 359, 119250 (2022). (DOI: 10.1016/j.molliq.2022.119250) (abstract)
Discovery of High-Performing Metal-Organic Frameworks for On-Board Methane Storage and Delivery via LNG-ANG Coupling: High-Throughput Screening, Machine Learning, and Experimental Validation, SY Kim and S Han and S Lee and JH Kang and S Yoon and W Park and MW Shin and J Kim and YG Chung and YS Bae, ADVANCED SCIENCE, 9, 2201559 (2022). (DOI: 10.1002/advs.202201559) (abstract)
A Simple Surface Treatment for Mg to Gain Enhanced Resistance to Corrosion and Corrosive Wear by Hammering Al Powder-Covered Mg Substrate, AQ He and YQ Tang and MY Wu and DL Chen and DY Li, ADVANCED MATERIALS INTERFACES, 9, 2200087 (2022). (DOI: 10.1002/admi.202200087) (abstract)
Molecular dynamics simulation of ion-implanted single-crystal 3C-SiC nano-indentation, WL Wu and Y Hu and XS Meng and JB Dai and HF Dai, JOURNAL OF MANUFACTURING PROCESSES, 79, 356-368 (2022). (DOI: 10.1016/j.jmapro.2022.04.071) (abstract)
Atomic transport properties of silicon melt at high temperature, JP Luo and CY Zhou and QH Li and YS Lin and LJ Liu, JOURNAL OF CRYSTAL GROWTH, 590, 126701 (2022). (DOI: 10.1016/j.jcrysgro.2022.126701) (abstract)
Melted and recrystallized holey-graphene-reinforced aluminum composites: Structure, elasticity and strength, C Guarda and B Faria and N Silvestre and JNC Lopes and NM Pugno, COMPOSITE STRUCTURES, 292, 115679 (2022). (DOI: 10.1016/j.compstruct.2022.115679) (abstract)
Graphene coated 3C-SiC with improved irradiation resistance and enhanced heat conduction property after collision cascade, XN Huang and J Guo and YN Yue, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 194, 122988 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122988) (abstract)
Micro-damage evolution under intensive dynamic loading and its influence on constitutive and state equations for nanocrystalline NiTi alloy through molecular dynamics, YH Cui and XG Zeng and JF Xiao and F Wang, JOURNAL OF APPLIED PHYSICS, 131, 174301 (2022). (DOI: 10.1063/5.0087504) (abstract)
Interfacial thermal resistance in polymer composites: a molecular dynamic perspective, LJ Song and YC Zhang and J Zhan and Y An and WM Yang and J Tan and LS Cheng, MOLECULAR SIMULATION, 48, 902-925 (2022). (DOI: 10.1080/08927022.2022.2071874) (abstract)
Structure/property relationship of semicrystalline polymers during tensile deformation: a molecular dynamics approach, C Li and YR Shang and JQ Li and SC Jiang, COLLOID AND POLYMER SCIENCE, 300, 675-689 (2022). (DOI: 10.1007/s00396-022-04975-1) (abstract)
Dynamic penetration behaviors of single/multi-layer graphene using nanoprojectile under hypervelocity impact, WF Sun and T Zhang and J Jiang and PW Chen, SCIENTIFIC REPORTS, 12, 7440 (2022). (DOI: 10.1038/s41598-022-11497-x) (abstract)
A hierarchical multiscale model of heat transfer between nano-alumina powder and noble gases, J Thoudam and P Kulkarni and D Sundaram, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 179, 107663 (2022). (DOI: 10.1016/j.ijthermalsci.2022.107663) (abstract)
Multiscale modeling of process-induced residual deformation on carbon- fiber-reinforced plastic laminate from quantum calculation to laminate scale finite-element analysis, Y Kawagoe and K Kawai and Y Kumagai and K Shirasu and G Kikugawa and T Okabe, MECHANICS OF MATERIALS, 170, 104332 (2022). (DOI: 10.1016/j.mechmat.2022.104332) (abstract)
The effect of pressure-promoted thermal rejuvenation on the fracture energy of metallic glasses, H Li and CG Jin and ZD Sha, JOURNAL OF NON- CRYSTALLINE SOLIDS, 590, 121674 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121674) (abstract)
Enhanced photodegradation of dimethoxybenzene isomers in/on ice compared to in aqueous solution, T Hullar and T Tran and ZK Chen and F Bononi and O Palmer and D Donadio and C Anastasio, ATMOSPHERIC CHEMISTRY AND PHYSICS, 22, 5943-5959 (2022). (DOI: 10.5194/acp-22-5943-2022) (abstract)
Machine Learning Interatomic Potential for High-Throughput Screening of High-Entropy Alloys, A Pandey and J Gigax and R Pokharel, JOM, 74, 2908-2920 (2022). (DOI: 10.1007/s11837-022-05306-z) (abstract)
Viscous peeling of a nanosheet, A Agrawal and S Gravelle and C Kamal and L Botto, SOFT MATTER, 18, 3967-3980 (2022). (DOI: 10.1039/d1sm01743h) (abstract)
Investigating the quasi-liquid layer on ice surfaces: a comparison of order parameters, JH Shi and M Fulford and H Li and M Marzook and M Reisjalali and M Salvalaglio and C Molteni, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 12476-12487 (2022). (DOI: 10.1039/d2cp00752e) (abstract)
Guided fractures in graphene mechanical diode-like structures, LC Felix and DS Galvao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 13905-13910 (2022). (DOI: 10.1039/d2cp01207c) (abstract)
Quantum Simulations of Vibrational Strong Coupling via Path Integrals, TE Li and A Nitzan and S Hammes-Schiffer and JE Subotnik, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 3890-3895 (2022). (DOI: 10.1021/acs.jpclett.2c00613) (abstract)
Angle-dependence of ADF-STEM intensities for chemical analysis of InGaN/GaN, T Grieb and FF Krause and K Mueller-Caspary and JP Ahl and M Schowalter and O Oppermann and J Hertkorn and K Engl and A Rosenauer, ULTRAMICROSCOPY, 238, 113535 (2022). (DOI: 10.1016/j.ultramic.2022.113535) (abstract)
Revealing the mechanisms for inactive rolling and wear behaviour on chemical mechanical planarization, VT Nguyen and TH Fang, APPLIED SURFACE SCIENCE, 595, 153524 (2022). (DOI: 10.1016/j.apsusc.2022.153524) (abstract)
Failure life prediction for carbon nanotubes, Z Zhang and ZP Xu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 164, 104907 (2022). (DOI: 10.1016/j.jmps.2022.104907) (abstract)
Thermal conductivity of materials based on interfacial atomic mixing, YG Liu and XQ Xue and JW Zhang and GL Ren, ACTA PHYSICA SINICA, 71, 093102 (2022). (DOI: 10.7498/aps.71.20211451) (abstract)
Coupling of an IOT wear sensor and numerical modelling in predicting wear evolution of a slurry pump, JY Qin and W Chen, POWDER TECHNOLOGY, 404, 117453 (2022). (DOI: 10.1016/j.powtec.2022.117453) (abstract)
Reactive molecular simulation of shockwave propagation in calcium- silicate-hydrate gels, V Bihani and A Yadav and NMA Krishnan, JOURNAL OF NON-CRYSTALLINE SOLIDS, 590, 121677 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121677) (abstract)
Reactive molecular dynamics and DFT simulations of FTDO explosive, RFB Goncalves and A Kuznetsov and BT Rocco and LR Jr and JAFF Rocco, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1212, 113723 (2022). (DOI: 10.1016/j.comptc.2022.113723) (abstract)
Revealing the Anticorrelation Behavior Mechanism between the Grotthuss and Vehicular Diffusions for Proton Transport in Concentrated Acid Solutions, T Mabuchi, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3319-3326 (2022). (DOI: 10.1021/acs.jpcb.1c09742) (abstract)
Effect of polymer structure and chemistry on viscosity index, thickening efficiency, and traction coefficient of lubricants, P Panwar and E Schweissinger and S Maier and S Hilf and S Sirak and A Martini, JOURNAL OF MOLECULAR LIQUIDS, 359, 119215 (2022). (DOI: 10.1016/j.molliq.2022.119215) (abstract)
Molecular dynamics simulation of thermophysical properties of binary RP-3 surrogate fuel mixtures containing trimethylbenzene, n-decane, and n-dodecane, XM Yang and JW Tao and Q Liu and XZ Zhang and BY Cao, JOURNAL OF MOLECULAR LIQUIDS, 359, 119258 (2022). (DOI: 10.1016/j.molliq.2022.119258) (abstract)
Role of Atomic Structure on Exciton Dynamics and Photoluminescence in NIR Emissive InAs/InP/ZnSe Quantum Dots, MJ Enright and D Jasrasaria and MM Hanchard and DR Needell and ME Phelan and D Weinberg and BE McDowell and HW Hsiao and H Akbari and M Kottwitz and MM Potter and J Wong and JM Zuo and HA Atwater and E Rabani and RG Nuzzo, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 7576-7587 (2022). (DOI: 10.1021/acs.jpcc.2c01499) (abstract)
Rationalizing the Effect of Shape and Size in Nanoparticle-Based Glues, KY Xie and XX Gao and CC Xiao and N Molinari and S Angioletti- Uberti, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 7517-7528 (2022). (DOI: 10.1021/acs.jpcc.2c00461) (abstract)
The generalized continuous multiple step (GCMS) potential: model systems and benchmarks, J Munguia-Valadez and MA Chavez-Rojo and EJ Sambriski and JA Moreno-Razo, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 184002 (2022). (DOI: 10.1088/1361-648X/ac4fe8) (abstract)
Dynamic observation of dendrite growth on lithium metal anode during battery charging/discharging cycles, HG Lee and SY Kim and JS Lee, NPJ COMPUTATIONAL MATERIALS, 8, 103 (2022). (DOI: 10.1038/s41524-022-00788-6) (abstract)
Molecular dynamics inferred transfer learning models for finite-strain hyperelasticity of monoclinic crystals: Sobolev training and validations against physical constraints, NN Vlassis and PH Zhao and R Ma and T Sewell and WC Sun, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 123, 3922-3949 (2022). (DOI: 10.1002/nme.6992) (abstract)
Understanding the rheology of nanocontacts, A Khosravi and A Laine and A Vanossi and J Wang and A Siria and E Tosatti, NATURE COMMUNICATIONS, 13, 2428 (2022). (DOI: 10.1038/s41467-022-30096-y) (abstract)
Fast evaluation technique for the shear viscosity and ionic conductivity of electrolyte solutions, T Baba and S Kajita and T Shiga and N Ohba, SCIENTIFIC REPORTS, 12, 7291 (2022). (DOI: 10.1038/s41598-022-10704-z) (abstract)
Hydriding pathway for Ni nanoparticles: Computational characterization provides insights into the nanoparticle size and facet effect on layer- by-layer subsurface hydride formation, S Rana and N Masli and DS Monder and A Chatterjee, COMPUTATIONAL MATERIALS SCIENCE, 210, 111482 (2022). (DOI: 10.1016/j.commatsci.2022.111482) (abstract)
First-Principles Study on the Impact of Stress on Depassivation of Defects at a-SiO2/Si Interfaces, X Liu and Y Liu and HR Zhu and XH Liu and WL Zhang and X Zuo, FRONTIERS IN MATERIALS, 9, 872837 (2022). (DOI: 10.3389/fmats.2022.872837) (abstract)
Unveiling the mechanism of the triethyl phosphate hydrolysis reaction in the synthesis of the sol-gel-derived 58S bioactive glass, OMVM Bueno and MA San-Miguel and CA Bertran and EZ da Silva and JH Lopes, MATERIALS TODAY CHEMISTRY, 24, 100929 (2022). (DOI: 10.1016/j.mtchem.2022.100929) (abstract)
An atomistic study of self-accommodation martensite morphologies and microstructure evolution during forward and reverse martensitic transformations in single crystal and bicrystal NiTi alloys, S Liu and C Ke and S Cao and X Ma and Z Zhao and Y Li and X Zhang, COMPUTATIONAL MATERIALS SCIENCE, 210, 111455 (2022). (DOI: 10.1016/j.commatsci.2022.111455) (abstract)
A spatial upscaling method for describing the three-body potential of a diamond lattice structure, B Goh and J Choi, APPLIED MATHEMATICAL MODELLING, 108, 502-511 (2022). (DOI: 10.1016/j.apm.2022.04.011) (abstract)
Unusual High Hardness and Load-Dependent Mechanical Characteristics of Hydrogenated Carbon-Nitrogen Hybrid Films, N Dwivedi and K Balasubramanian and R Sahu and S Manna and S Banik and C Dhand and R Kumar and SAR Hashmi and AK Srivastava and MSM Saifullah and SKRS Sankaranarayanan, ACS APPLIED MATERIALS & INTERFACES, 14, 20220-20229 (2022). (DOI: 10.1021/acsami.2c01508) (abstract)
A Qualitative Study of the Disorder Effect on the Phonon Transport in a Two-Dimensional Graphene/h-BN Heterostructure, YN Liu and WN Ren and M An and L Dong and L Gao and XX Shai and TT Wei and LR Nie and SQ Hu and CH Zeng, FRONTIERS IN MATERIALS, 9, 913764 (2022). (DOI: 10.3389/fmats.2022.913764) (abstract)
Counterion distribution around a polyelectrolyte confined in a metal- organic framework, LX Xie and KY Chan and VCY Li, MOLECULAR SIMULATION, 48, 926-934 (2022). (DOI: 10.1080/08927022.2022.2068797) (abstract)
Probabilistic investigation of temperature-dependent vibrational behavior of hetero-nanotubes, A Roy and KK Gupta and S Dey, APPLIED NANOSCIENCE, 12, 2077-2089 (2022). (DOI: 10.1007/s13204-022-02487-6) (abstract)
Molecular dynamics and density functional theory study on the potassium distribution and lattice thermal conductivity of KxRhO2, YS Yu and YJ Zhai and J Zhou, PHYSICS LETTERS A, 441, 128151 (2022). (DOI: 10.1016/j.physleta.2022.128151) (abstract)
Superhydrophobic Carbon Nanotube Network Membranes for Membrane Distillation: High-Throughput Performance and Transport Mechanism, CY Sun and Q Lyu and YR Si and TZ Tong and LC Lin and FL Yang and CY Tang and YC Dong, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 56, 5775-5785 (2022). (DOI: 10.1021/acs.est.1c08842) (abstract)
Accelerated causal Green?s function molecular dynamics, VR Coluci and SO Dantas and VK Tewary, COMPUTER PHYSICS COMMUNICATIONS, 277, 108378 (2022). (DOI: 10.1016/j.cpc.2022.108378) (abstract)
Universal density of low-frequency states in silica glass at finite temperatures, R Guerra and S Bonfanti and I Procaccia and S Zapperi, PHYSICAL REVIEW E, 105, 054104 (2022). (DOI: 10.1103/PhysRevE.105.054104) (abstract)
Reactive Molecular Dynamics Calculation and Ignition Delay Test of the Mixture of an Additive and 2-Azido-N,N-dimethylethanamine with Dinitrogen Tetroxide, JS Zhao and ZY Huang and GF Jin and MN Gao and HX Zhu, ACS OMEGA, 7, 14527-14534 (2022). (DOI: 10.1021/acsomega.1c05869) (abstract)
Molecular Insights into the Interfacial Properties of Cellulose Surfaces with Varying Types of Ionic Liquid Epoxies, F Rahmani and MA Pasquinelli, ACS APPLIED POLYMER MATERIALS, 4, 3734-3742 (2022). (DOI: 10.1021/acsapm.2c00243) (abstract)
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Effect of the content and strength of hard segment on the viscoelasticity of the polyurethane elastomer: insights from molecular dynamics simulation, YM Wang and RB Ma and HX Li and SK Hu and YY Gao and L Liu and XY Zhao and LQ Zhang, SOFT MATTER, 18, 4090-4101 (2022). (DOI: 10.1039/d2sm00463a) (abstract)
Effect of defects and boundary conditions on the vibrational behavior of carbon nanotube and graphene: A molecular dynamics perspective, D Bedi and S Sharma and SK Tiwari and S Ajori, DIAMOND AND RELATED MATERIALS, 126, 109052 (2022). (DOI: 10.1016/j.diamond.2022.109052) (abstract)
The superior effect of edge functionalization relative to basal plane functionalization of graphene in enhancing the thermal conductivity of polymer-graphene nanocomposites - a combined molecular dynamics and Green's functions study, R Muthaiah and F Tarannum and S Danayat and RS Annam and AS Nayal and N Yedukondalu and J Garg, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 14640-14650 (2022). (DOI: 10.1039/d2cp00146b) (abstract)
Molecular dynamics study of radiation effects on tritium diffusion in zirconium tritides ( 8-ZrT (2-x) ), R Skelton and C Nowak and X Zhou and RA Karnesky, JOURNAL OF NUCLEAR MATERIALS, 565, 153765 (2022). (DOI: 10.1016/j.jnucmat.2022.153765) (abstract)
Molecular Insights into the Structure and Property Variation of the Pressure-Induced Solid Electrolyte Interphase on a Lithium Metal Anode, MY Zhou and C Feng and RY Xiong and LH Li and TL Huang and MY Li and Y Zhang and HM Zhou, ACS APPLIED MATERIALS & INTERFACES, 14, 24875-24885 (2022). (DOI: 10.1021/acsami.2c02584) (abstract)
A semi-empirical re-evaluation of the influence of state on elastic stiffness in granular materials, DY Liu and T Morimoto and JAH Carraro and C O'Sullivan, GRANULAR MATTER, 24, 56 (2022). (DOI: 10.1007/s10035-022-01215-9) (abstract)
Shockwaves in Jammed Ductile Granular Media, RDJI Fonseka and A Awasthi and J Lambros and PH Geubelle, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 89, 051003 (2022). (DOI: 10.1115/1.4053622) (abstract)
Revisiting the hydroxylation phenomenon of SiO2: a study through "hard- hard" and "soft-soft" interactions, OP Gomes and JPC Rheinheimer and LFG Dias and A Batagin-Neto and PN Lisboa, JOURNAL OF MOLECULAR MODELING, 28, 115 (2022). (DOI: 10.1007/s00894-022-05107-w) (abstract)
Molecular dynamics simulation study of NH4+ and NH2- in liquid ammonia: interaction potentials, structural and dynamical properties, T Wonglakhon and D Zahn, JOURNAL OF MOLECULAR MODELING, 28, 127 (2022). (DOI: 10.1007/s00894-022-05110-1) (abstract)
A molecular dynamics study of laser-excited gold, JM Molina and TG White, MATTER AND RADIATION AT EXTREMES, 7, 036901 (2022). (DOI: 10.1063/5.0073217) (abstract)
Nanoscale fluid pumping using a symmetric temperature gradient: a molecular dynamics study, M Sahebi and AR Azimian, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 26, 84-94 (2022). (DOI: 10.1080/15567265.2022.2070561) (abstract)
The effects of initial rejuvenation on the cold joining behavior of Cu60Zr40 metallic glass, DO Bokov and W Suksatan and G Widjaja and A Khoiri and MZ Mahmoud and ZI Al Mashhadani and AH Jabbar and S Chupradit and H Abbas and MM Kadhim and A Surendar and YF Mustafa, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 455 (2022). (DOI: 10.1007/s00339-022-05617-7) (abstract)
Probing the nonequilibrium dynamics of stress, orientation, and entanglements in polymer melts with orthogonal interrupted shear simulations, MAG Cunha and PD Olmsted and MO Robbins, JOURNAL OF RHEOLOGY, 66, 619-637 (2022). (DOI: 10.1122/8.0000407) (abstract)
A Multi-Scale Simulation Study of Irradiation Swelling of Silicon Carbide, CY Yin and BQ Fu and YJ Jiao and ZG Duan and L Wu and Y Zou and SC Liu, MATERIALS, 15, 3008 (2022). (DOI: 10.3390/ma15093008) (abstract)
Density Scaling of Translational and Rotational Molecular Dynamics in a Simple Ellipsoidal Model near the Glass Transition, K Liszka and A Grzybowski and K Koperwas and M Paluch, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 4546 (2022). (DOI: 10.3390/ijms23094546) (abstract)
Molecular Dynamics Simulation of Bulk Cu Material under Various Factors, DN Trong and VC Long and S Talu, APPLIED SCIENCES-BASEL, 12, 4437 (2022). (DOI: 10.3390/app12094437) (abstract)
Structure, Properties, and Phase Transformations of Water Nanoconfined between Brucite-like Layers: The Role of Wall Surface Polarity, AA Tsukanov and EV Shilko and M Popov, MATERIALS, 15, 3043 (2022). (DOI: 10.3390/ma15093043) (abstract)
A Machine Learning Framework to Predict the Tensile Stress of Natural Rubber: Based on Molecular Dynamics Simulation Data, YD Huang and QH Chen and ZY Zhang and K Gao and AW Hu and YN Dong and J Liu and LH Cui, POLYMERS, 14, 1897 (2022). (DOI: 10.3390/polym14091897) (abstract)
Competition between Sliding and Peeling of Graphene Nanoribbons under Horizontal Drag, RY Li and F Xu, MATERIALS, 15, 3284 (2022). (DOI: 10.3390/ma15093284) (abstract)
Relating Dry Friction to Interdigitation of Surface Passivation Species: A Molecular Dynamics Study on Amorphous Carbon, K Falk and T Reichenbach and K Gkagkas and M Moseler and G Moras, MATERIALS, 15, 3247 (2022). (DOI: 10.3390/ma15093247) (abstract)
Molecular insight of the interface evolution of silicon carbide under hyperthermal atomic oxygen impact, ZL Cui and J Zhao and GC Yao and ZH Li and DS Wen, PHYSICS OF FLUIDS, 34, 052101 (2022). (DOI: 10.1063/5.0092005) (abstract)
Equilibrium and non-equilibrium molecular dynamics approaches for the linear viscoelasticity of polymer melts, O Adeyemi and SP Zhu and L Xi, PHYSICS OF FLUIDS, 34, 053107 (2022). (DOI: 10.1063/5.0090540) (abstract)
Anisotropic Combustion of Aluminum Nanoparticles in Carbon Dioxide and Water Flows, XY Chang and DP Chen and QZ Chu, JOURNAL OF THERMAL SCIENCE, 31, 867-881 (2022). (DOI: 10.1007/s11630-022-1614-9) (abstract)
Effect of Polymer Drag Reducer on Rheological Properties of Rocket Kerosene Solutions, XD Guo and XJ Chen and WJ Zhou and JJ Wei, MATERIALS, 15, 3343 (2022). (DOI: 10.3390/ma15093343) (abstract)
Investigation of the Redox Potential of Lithium and Its Dissolution in the LiCl-KCl Eutectic, J Zhao and YY Wang and GM Lu, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 056517 (2022). (DOI: 10.1149/1945-7111/ac6e0c) (abstract)
Elucidating the role of network topology dynamics on the coil-stretch transition hysteresis in extensional flow of entangled polymer melts, M Boudaghi and MHN Seddashti and BJ Edwards and B Khomami, JOURNAL OF RHEOLOGY, 66, 551-569 (2022). (DOI: 10.1122/8.0000422) (abstract)
ELECTROCHEMICAL, DFT AND MULTISCALE SIMULATION STUDIES ON SELF- ASSEMBLED FILMS OF 2-AMINO-4-METHYL-PYRIDINE INHIBITOR FOR COPPER METAL CORROSION PROTECTION IN 3.5% NaCl MEDIUM, J Balaji and S Ghoreishiamiri and PB Raja and TH Oh and MG Sethuraman, SURFACE REVIEW AND LETTERS, 29, 2250059 (2022). (DOI: 10.1142/S0218625X22500597) (abstract)
Effect of void size and Mg contents on plastic deformation behaviors of Al-Mg alloy with pre-existing void: Molecular dynamics study, N Wei and AQ Shi and ZH Li and BX Ou and SH Zhao and JH Zhao, CHINESE PHYSICS B, 31, 066203 (2022). (DOI: 10.1088/1674-1056/ac4a74) (abstract)
Two orthorhombic superhard carbon allotropes: Hcc-C-14 and DHcc-C-20, S Ghorbanali and E Zaminpayma and H Mobarakinia, DIAMOND AND RELATED MATERIALS, 126, 109065 (2022). (DOI: 10.1016/j.diamond.2022.109065) (abstract)
Molecular dynamics simulations of mechanical properties of epoxy-amine: Cross-linker type and degree of conversion effects, YQ Zhang and H Yang and YG Sun and XR Zheng and YF Guo, CHINESE PHYSICS B, 31, 064209 (2022). (DOI: 10.1088/1674-1056/ac3cab) (abstract)
Atomistic Investigation on the Strengthening Mechanism of Single Crystal Ni-Based Superalloy under Complex Stress States, B Xie and XY Wang and YS Fan and RZ Li, METALS, 12, 889 (2022). (DOI: 10.3390/met12050889) (abstract)
The Role of Grain Boundaries in the Corrosion Process of Fe Surface: Insights from ReaxFF Molecular Dynamic Simulations, ZG Xiao and Y Huang and ZX Liu and WY Hu and QT Wang and CW Hu, METALS, 12, 876 (2022). (DOI: 10.3390/met12050876) (abstract)
Effect of Radiation Defects on Thermo-Mechanical Properties of UO2 Investigated by Molecular Dynamics Method, ZQ Wang and MS Yu and C Yang and XH Long and N Gao and ZW Yao and LM Dong and XL Wang, METALS, 12, 761 (2022). (DOI: 10.3390/met12050761) (abstract)
Effect of Stress on Irradiation Responses of Highly Oriented Pyrolytic Graphite, ZH Hu and D Chen and S Kim and R Chauhan and YC Li and L Shao, MATERIALS, 15, 3415 (2022). (DOI: 10.3390/ma15103415) (abstract)
Molecular Dynamics Simulation of Chip Morphology in Nanogrinding of Monocrystalline Nickel, XC Wei and XW Wang and DF Qu and ZX Zhu and WH Chen and WB Chen and TZ Shi and B Peng, COATINGS, 12, 647 (2022). (DOI: 10.3390/coatings12050647) (abstract)
Microstructure Evolution and Its Correlation with Performance in Nitrogen-Containing Porous Carbon Prepared by Polypyrrole Carbonization: Insights from Hybrid Calculations, SS Li and F Bian and XG Wu and LL Sun and HW Yang and XY Meng and GW Qin, MATERIALS, 15, 3705 (2022). (DOI: 10.3390/ma15103705) (abstract)
Exploration of Entropy Pair Functional Theory, CC Sluss and J Pittman and DM Nicholson and DJ Keffer, ENTROPY, 24, 603 (2022). (DOI: 10.3390/e24050603) (abstract)
Monazite-Type SmPO4 as Potential Nuclear Waste Form: Insights into Radiation Effects from Ion-Beam Irradiation and Atomistic Simulations, JM Leys and YQ Ji and M Klinkenberg and PM Kowalski and H Schlenz and S Neumeier and D Bosbach and G Deissmann, MATERIALS, 15, 3434 (2022). (DOI: 10.3390/ma15103434) (abstract)
Solute Diffusivity and Local Free Volume in Cross-Linked Polymer Network: Implication of Optimizing the Conductivity of Polymer Electrolyte, YC Tsai and CC Chiu, POLYMERS, 14, 2061 (2022). (DOI: 10.3390/polym14102061) (abstract)
Molecular Dynamics Simulations of Xe Behaviors at the Grain Boundary in UO2, YP Xia and Z Wang and L Wang and YC Chen and ZX Liu and QQ Wang and L Wu and HQ Deng, METALS, 12, 763 (2022). (DOI: 10.3390/met12050763) (abstract)
Transformations of the Microstructure and Phase Compositions of Titanium Alloys during Ultrasonic Impact Treatment Part II: Ti-6Al-4V Titanium Alloy, A Panin and A Dmitriev and A Nikonov and O Perevalova and L Kazantseva and A Bakulin and S Kulkova, METALS, 12, 732 (2022). (DOI: 10.3390/met12050732) (abstract)
CAMDLES: CFD-DEM Simulation of Microbial Communities in Spaceflight and Artificial Microgravity, R An and JA Lee, LIFE-BASEL, 12, 660 (2022). (DOI: 10.3390/life12050660) (abstract)
High-velocity ballistics of twisted bilayer graphene under stochastic disorder, KK Gupta and T Mukhopadhyay and L Roy and S Dey, ADVANCES IN NANO RESEARCH, 12, 529-547 (2022). (DOI: 10.12989/anr.2022.12.5.529) (abstract)
Advanced Self-Healing Asphalt Reinforced by Graphene Structures: An Atomistic Insight, FH Nie and W Jian and D Lau, JOVE-JOURNAL OF VISUALIZED EXPERIMENTS, e63303 (2022). (DOI: 10.3791/63303) (abstract)
Magnetic susceptibility of ferrofluids determined from diffusion coefficient of a tracer, R Peredo-Ortiz and M Hernandez-Contreras, REVISTA MEXICANA DE FISICA, 68, 031003 (2022). (DOI: 10.31349/RevMexFis.68.031003) (abstract)
Atomistic Simulation of Effects of Random Roughness on Nano-cutting Process of y-TiAl Alloy, RC Feng and SZ Yang and ZH Shao and YJ Yao and J Zhang and H Cao and HY Li, RARE METAL MATERIALS AND ENGINEERING, 51, 1650-1659 (2022). (abstract)
Atomistic simulations of the surface severe plastic deformation-induced grain refinement in polycrystalline magnesium: The effect of processing parameters, XY Zhou and H Fu and JH Zhu and XS Yang, JOURNAL OF MAGNESIUM AND ALLOYS, 10, 1242-1255 (2022). (DOI: 10.1016/j.jma.2021.01.009) (abstract)
Density-Diffusion Relationship in Soda-Lime Phosphosilicate, Y Ouldhnini and A Atila and S Ouaskit and A Hasnaoui, JOURNAL OF NON- CRYSTALLINE SOLIDS, 590, 121665 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121665) (abstract)
Atomistic simulation of shear now of linear alkane and polyethylene liquids: A 56-year retrospective, BJ Edwards and MHN Sefiddashti and B Khomami, JOURNAL OF RHEOLOGY, 66, 415-489 (2022). (DOI: 10.1122/8.0000365) (abstract)
Effects of Fe atoms on hardening of a nickel matrix: Nanoindentation experiments and atom-scale numerical modeling, L Kurpaska and FJ Dominguez-Gutierrez and Y Zhang and K Mulewska and H Bei and WJ Weber and A Kosinska and W Chrominski and I Jozwik and R Alvarez-Donado and S Papanikolaou and J Jagielski and M Alava, MATERIALS & DESIGN, 217, 110639 (2022). (DOI: 10.1016/j.matdes.2022.110639) (abstract)
Effect of molybdenum on interfacial properties of titanium carbide reinforced Fe composite, S Cho and J Kim and I Jo and JH Park and J Lee and HU Hong and BH Lee and WR Hwang and DW Suh and SK Lee and SB Lee, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 107, 252-258 (2022). (DOI: 10.1016/j.jmst.2021.08.047) (abstract)
Design and characterization of metallic glass/graphene multilayer with excellent nanowear properties, Q Zhou and DW Luo and DP Hua and WT Ye and S Li and QG Zou and ZQ Chen and HF Wang, FRICTION, 10, 1913-1926 (2022). (DOI: 10.1007/s40544-021-0581-6) (abstract)
Molecular dynamics simulation analysis of the stress around an up- migrating helium bubble under tungsten surface and its bursting, HY Zhang and JZ Sun and YM Wang and MF Qin and T Stirner, MATERIALS TODAY COMMUNICATIONS, 31, 103602 (2022). (DOI: 10.1016/j.mtcomm.2022.103602) (abstract)
Twin interaction with E 11 tilt grain boundaries in BCC Fe : Formation of new grain boundaries, G Sainath and A Nagesha, COMPUTATIONAL MATERIALS SCIENCE, 210, 111449 (2022). (DOI: 10.1016/j.commatsci.2022.111449) (abstract)
Novel atomic-scale graphene metamaterials with broadband electromagnetic wave absorption and ultra-high elastic modulus, BC Luo and LW Wu and D Li and ZL Zhang and XC Yu and GW Li and HZ Song, CARBON, 196, 146-153 (2022). (DOI: 10.1016/j.carbon.2022.04.065) (abstract)
Molecular dynamics studies of grain boundary mobility and anisotropy in BCC ? -uranium, J French and XM Bai, JOURNAL OF NUCLEAR MATERIALS, 565, 153744 (2022). (DOI: 10.1016/j.jnucmat.2022.153744) (abstract)
How coherence is governing diffuson heat transfer in amorphous solids, ZW Zhang and YY Guo and M Bescond and J Chen and M Nomura and S Volz, NPJ COMPUTATIONAL MATERIALS, 8, 96 (2022). (DOI: 10.1038/s41524-022-00776-w) (abstract)
Roles of Mn content and nanovoid defects in the plastic deformation mechanism of Fe-Mn twin crystals from molecular dynamics simulations, Y Jiao and WJ Dan and YS Xu and WG Zhang, JOURNAL OF MATERIALS RESEARCH, 37, 1612-1625 (2022). (DOI: 10.1557/s43578-022-00556-8) (abstract)
Ring mechanism of fast Na+ ion transport in Na2LiFeTeO6: Insight from molecular dynamics simulation, K Sau and T Ikeshoji, PHYSICAL REVIEW MATERIALS, 6, 045406 (2022). (DOI: 10.1103/PhysRevMaterials.6.045406) (abstract)
Atomic simulation of textured silicon carbide surface ultra-precision polishing, XS Meng and WL Wu and BK Liao and HF Dai, CERAMICS INTERNATIONAL, 48, 17034-17045 (2022). (DOI: 10.1016/j.ceramint.2022.02.259) (abstract)
Molecular dynamics study of interfacial load transfer capability in amorphous SiOx films deposited on alumina surfaces, Y Kim and J Choi, CERAMICS INTERNATIONAL, 48, 16649-16655 (2022). (DOI: 10.1016/j.ceramint.2022.02.210) (abstract)
Role of interface on irradiation damage of Cu-diamond composites using classical molecular dynamics simulations, YA Jin and H Huang and YH Zhong and XT Yuan and H Li and D Lou and K Xie and ZX Liu and B Cai and Q Peng, CERAMICS INTERNATIONAL, 48, 16813-16824 (2022). (DOI: 10.1016/j.ceramint.2022.02.232) (abstract)
Atomically resolved TEM imaging of covalently functionalised graphene, C Dolle and P Schweizer and D Dasler and S Gsanger and R Maidl and G Abellan and F Hauke and B Meyer and A Hirsch and E Spiecker, NPJ 2D MATERIALS AND APPLICATIONS, 6, 29 (2022). (DOI: 10.1038/s41699-022-00304-w) (abstract)
A machine-learned interatomic potential for silica and its relation to empirical models, LC Erhard and J Rohrer and K Albe and VL Deringer, NPJ COMPUTATIONAL MATERIALS, 8, 90 (2022). (DOI: 10.1038/s41524-022-00768-w) (abstract)
A coarse-grained model of room-temperature ionic liquids between metal electrodes: a molecular dynamics study, BB Ye and ZG Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11573-11584 (2022). (DOI: 10.1039/d2cp00166g) (abstract)
Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation?, D Atherton and A Michaelides and SJ Cox, JOURNAL OF CHEMICAL PHYSICS, 156, 164501 (2022). (DOI: 10.1063/5.0085750) (abstract)
Theory of length-scale dependent relaxation moduli and stress fluctuations in glass-forming and viscoelastic liquids, L Klochko and J Baschnagel and JP Wittmer and H Meyer and O Benzerara and AN Semenov, JOURNAL OF CHEMICAL PHYSICS, 156, 164505 (2022). (DOI: 10.1063/5.0085800) (abstract)
Interfacial thermal conductance between gold and SiO2: A molecular dynamics study, SM Hatam-Lee and F Jabbari and A Rajabpour, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 26, 40-51 (2022). (DOI: 10.1080/15567265.2022.2066585) (abstract)
Interfacial thermal transport between graphene and diamane, Y Hong and JS Kretchmer, JOURNAL OF CHEMICAL PHYSICS, 156, 164703 (2022). (DOI: 10.1063/5.0079462) (abstract)
Enhanced Mobility during Diels-Alder Reaction: Results ofMolecular Simulations, KM Reid and DM Leitner, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 3763-3769 (2022). (DOI: 10.1021/acs.jpclett.2c00886) (abstract)
Nonlinear Elongation Flows in Associating Polymer Melts: From Homogeneous to Heterogeneous Flow, SS Mohottalalage and M Senanayake and JT Clemmer and D Perahia and GS Grest and T O'Connor, PHYSICAL REVIEW X, 12, 021024 (2022). (DOI: 10.1103/PhysRevX.12.021024) (abstract)
Molecular dynamics simulations of ultralow hysteretic behavior in super-elastic shape memory alloys, XF Tao and Y Yang and HX Zong and XD Ding and KY Yu and T Lookman and J Sun, ACTA MATERIALIA, 232, 117973 (2022). (DOI: 10.1016/j.actamat.2022.117973) (abstract)
Stretchy and disordered: Toward understanding fracture in soft network materials via mesoscopic computer simulations, J Tauber and J van der Gucht and S Dussi, JOURNAL OF CHEMICAL PHYSICS, 156, 160901 (2022). (DOI: 10.1063/5.0081316) (abstract)
Dynamical anomalies and structural features of active Brownian particles characterized by two repulsive length scales, J Martin-Roca and R Martinez and F Martinez-Pedrero and J Ramirez and C Valeriani, JOURNAL OF CHEMICAL PHYSICS, 156, 164502 (2022). (DOI: 10.1063/5.0087601) (abstract)
The design of strongly bonded nanoarchitected carbon materials for high specific strength and modulus, SH Liu and K Duan and JA Feng and L Li and XL Wang and YJ Hu and Z Qin, CARBON, 195, 387-394 (2022). (DOI: 10.1016/j.carbon.2022.03.067) (abstract)
Artificial neural network potential for Au-20 clusters based on the first-principles, LZ Cao and YB Guo and WH Han and WW Xu and LW Sai and J Fu, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 174005 (2022). (DOI: 10.1088/1361-648X/ac4f7d) (abstract)
Accelerating molecular dynamics simulations by a hybrid molecular dynamics-continuum mechanical approach, C Bauer and M Ries and S Pfaller, SOFT MATERIALS, 20, 428-443 (2022). (DOI: 10.1080/1539445X.2022.2061513) (abstract)
Molecular dynamic simulation of prenucleation of apatite at a type I collagen template: ion association and mineralization control, ZY Xue and X Wang and DG Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11370-11381 (2022). (DOI: 10.1039/d2cp00168c) (abstract)
High-temperature and high-pressure plastic phase of ice at the boundary of liquid water and ice VII, D Prasad and N Mitra, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 478, 20210958 (2022). (DOI: 10.1098/rspa.2021.0958) (abstract)
Molecular Dynamic Simulations of Clathrate Hydrate Structures I: Lattice Constant and Thermal Expansion, E Heidaryan and PD Pessoa and MDR Fuentes, JOURNAL OF LOW TEMPERATURE PHYSICS, 207, 227-240 (2022). (DOI: 10.1007/s10909-022-02725-9) (abstract)
Coupling Between Ductile Damage Evolution and Phase Transition in Single Crystal Niobium Subjected to High Strain Rate Loading, ZP Qi and F Wang and XG Zeng and L He and J Wang and X Yang and YT Wang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 31, 9097-9109 (2022). (DOI: 10.1007/s11665-022-06941-y) (abstract)
The Effects of FeO and Fe2O3 on the Structure and Properties of Aluminosilicate System: A Molecular Dynamics Study, SF Ma and S Ren and KJ Li and JL Zhang and CH Jiang and ZS Bi and MM Sun, JOM, 74, 4162-4173 (2022). (DOI: 10.1007/s11837-022-05309-w) (abstract)
Atomic-scale interfacial diffusion of diamond into titanium: Phase transition and layer dependence, Q Lin and SL Chen and Z Ji and ZW Huang and ZA Zhang and B Shen, SURFACES AND INTERFACES, 31, 101993 (2022). (DOI: 10.1016/j.surfin.2022.101993) (abstract)
Why local and non-local terms are essential for second harmonic generation simulation?, Y Foucaud and JF Dufreche and B Siboulet and M Duvail and A Jonchere and O Diat and R Vuilleumier, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 12961-12973 (2022). (DOI: 10.1039/d1cp05437f) (abstract)
Oxidation of nickel with groove defects: Cation vacancies expansion mechanism and directional layer-by-layer oxidation, YJ Ma and D Zhang and PR Zheng and JP Qian and YF Wang and YY Jiang and H Li, APPLIED SURFACE SCIENCE, 593, 153384 (2022). (DOI: 10.1016/j.apsusc.2022.153384) (abstract)
Healing stacking fault tetrahedron in NiFe solid solution alloys through grain boundary migration, J Li and XH Yang and P Wang and QL An, JOURNAL OF NUCLEAR MATERIALS, 565, 153738 (2022). (DOI: 10.1016/j.jnucmat.2022.153738) (abstract)
Dynamic behavior of near-surface nanobubbles formation and development, DW Zhang and J Guan and C Shen and SZ Tang and JJ Zhou, JOURNAL OF MOLECULAR LIQUIDS, 358, 119190 (2022). (DOI: 10.1016/j.molliq.2022.119190) (abstract)
Ionic-liquid-gated porous graphene membranes for efficient CO2/CH4 separation, JB Cai and LH Lu and JB Zhu and ZS Weng, JOURNAL OF MOLECULAR LIQUIDS, 358, 119148 (2022). (DOI: 10.1016/j.molliq.2022.119148) (abstract)
Compression Induced Deformation Twinning Evolution in Liquid- Like Cu2Se, B Huang and GD Li and CY Xiao and B Duan and WJ Li and PC Zhai and WA Goddard, ACS APPLIED MATERIALS & INTERFACES, 14, 18671-18681 (2022). (DOI: 10.1021/acsami.2c00437) (abstract)
Modeling Approach to Capture Hyperelasticity and Temporary Bonds in Soft Polymer Networks, C Bennett and PJ Hayes and CJ Thrasher and P Chakma and SV Wanasinghe and BR Zhang and LM Petit and V Varshney and D Nepal and A Sarvestani and CR Picu and JL Sparks and MB Zanjani and D Konkolewicz, MACROMOLECULES, 55, 3573-3587 (2022). (DOI: 10.1021/acs.macromol.1c02319) (abstract)
Head-To-Head Comparison of Molecular and Continuum Simulations of Shock-Induced Collapse of an Elongated Pore in an Energetic Molecular Crystal, YT Nguyen and D Perera and PH Zhao and T Sewell and HS Udaykumar, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202200016 (2022). (DOI: 10.1002/prep.202200016) (abstract)
DNA tension-modulated translocation and loop extrusion by SMC complexes revealed by molecular dynamics simulations, SK Nomidis and E Carlon and S Gruber and JF Marko, NUCLEIC ACIDS RESEARCH, 50, 4974-4987 (2022). (DOI: 10.1093/nar/gkac268) (abstract)
Dynamic and facilitated binding of topoisomerase accelerates topological relaxation, D Michieletto and YAG Fosado and E Melas and M Baiesi and L Tubiana and E Orlandini, NUCLEIC ACIDS RESEARCH, 50, 4659-4668 (2022). (DOI: 10.1093/nar/gkac260) (abstract)
How chemical defects influence the charging of nanoporous carbon supercapacitors, R Dupuis and PL Valdenaire and RJM Pellenq and K Ioannidou, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2121945119 (2022). (DOI: 10.1073/pnas.2121945119) (abstract)
Finite-deformation phase-field microelasticity with application to dislocation core and reaction modeling in fcc crystals, MS Khorrami and JR Mianroodi and B Svendsen, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 164, 104897 (2022). (DOI: 10.1016/j.jmps.2022.104897) (abstract)
Atomic Insight Into Phase Transition Lowering in Shock Compressed Copper, WD Ling and B Chen and QY Zeng and XX Yu and S Zhang and ZX Zhao and JY Dai, FRONTIERS IN PHYSICS, 10, 838316 (2022). (DOI: 10.3389/fphy.2022.838316) (abstract)
Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system, S Starikov and D Smirnova and T Pradhan and I Gordeev and R Drautz and M Mrovec, PHYSICAL REVIEW MATERIALS, 6, 043604 (2022). (DOI: 10.1103/PhysRevMaterials.6.043604) (abstract)
Slip competition and rotation suppression in tantalum and copper during dynamic uniaxial compression, PG Heighway and JS Wark, PHYSICAL REVIEW MATERIALS, 6, 043605 (2022). (DOI: 10.1103/PhysRevMaterials.6.043605) (abstract)
Bottom-Up Multiscale Approach to Estimate Viscoelastic Propertiesof Entangled Polymer Melts with High Glass Transition Temperature, HY Liang and K Yoshimoto and P Gil and M Kitabata and U Yamamoto and JJ de Pablo, MACROMOLECULES, 55, 3159-3165 (2022). (DOI: 10.1021/acs.macromol.1c02044) (abstract)
Adsorption of Charge Sequence-Specific PolydispersePolyelectrolytes, V Sethuraman and D Zheng and DC Morse and KD Dorfman, MACROMOLECULES, 55, 3030-3038 (2022). (DOI: 10.1021/acs.macromol.1c02623) (abstract)
Molecular Insight into the Toughness of Polyureas: A Hybrid All- Atom/Coarse-Grained Molecular Dynamics Study, TZ Zheng and T Li and JX Shi and TY Wu and Z Zhuang and J Xu and BH Guo, MACROMOLECULES, 55, 3020-3029 (2022). (DOI: 10.1021/acs.macromol.1c02453) (abstract)
Constructing composite membranes from functionalized metal organic frameworks integrated MXene intended for ultrafast oil/water emulsion separation, GY Zeng and YC Liu and QQ Lin and SY Pu and SZ Zheng and MBMY Ang and YH Chiao, SEPARATION AND PURIFICATION TECHNOLOGY, 293, 121052 (2022). (DOI: 10.1016/j.seppur.2022.121052) (abstract)
A Coarse-Grained Model for the Mechanical Behavior of Na- Montmorillonite Clay, S Ghazanfari and HMN Faisal and KS Katti and DR Katti and WJ Xia, LANGMUIR, 38, 4859-4869 (2022). (DOI: 10.1021/acs.langmuir.2c00005) (abstract)
Low temperature co-sintering simulation and properties analysis of 3D printed SiO2-B2O3 nanoparticles based on molecular dynamics simulation, CY Liang and J Huang and W Guo and HX Gong, COMPUTATIONAL MATERIALS SCIENCE, 210, 111447 (2022). (DOI: 10.1016/j.commatsci.2022.111447) (abstract)
Atomistic simulations of magnetoelastic effects on sound velocity, P Nieves and J Tranchida and S Nikolov and A Fraile and D Legut, PHYSICAL REVIEW B, 105, 134430 (2022). (DOI: 10.1103/PhysRevB.105.134430) (abstract)
Deformation mechanism of emb e dde d hydride within the polycrystalline zirconium matrix, H Ghaffarian and D Jang, JOURNAL OF NUCLEAR MATERIALS, 565, 153736 (2022). (DOI: 10.1016/j.jnucmat.2022.153736) (abstract)
PEGDA hydrogel structure from semi-dilute concentrations: insights from experiments and molecular simulations, J Mercado-Montijo and DM Anstine and SJ Rukmani and CM Colina and JS Andrew, SOFT MATTER, 18, 3565-3574 (2022). (DOI: 10.1039/d1sm01708j) (abstract)
Sequence-defined Pareto frontier of a copolymer structure, AA Bale and SMB Gautham and TK Patra, JOURNAL OF POLYMER SCIENCE, 60, 2100-2113 (2022). (DOI: 10.1002/pol.20220088) (abstract)
Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The "Clusters-in-a-Liquid" Model and ab Initio Molecular Dynamics Simulations, YQ Yang and J Cheramy and M Brehm and YJ Xu, CHEMPHYSCHEM, 23, e202200161 (2022). (DOI: 10.1002/cphc.202200161) (abstract)
Diffusion of polymer-grafted nanoparticles with dynamical fluctuations in unentangled polymer melts, YL Chen and HH Xu and YW Ma and J Liu and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11322-11335 (2022). (DOI: 10.1039/d2cp00002d) (abstract)
Ultra-high liquid-solid thermal resistance using nanostructured gold surfaces coated with graphene, C Herrero and L Joly and S Merabia, APPLIED PHYSICS LETTERS, 120, 171601 (2022). (DOI: 10.1063/5.0085944) (abstract)
Cyclic and tensile deformations of Gold-Silver core shell systems using newly parameterized MEAM potential, SMAA Alvi and A Faiyad and MAM Munshi and M Motalab and MM Islam and S Saha, MECHANICS OF MATERIALS, 169, 104304 (2022). (DOI: 10.1016/j.mechmat.2022.104304) (abstract)
The interaction mechanisms between dislocations and nano-precipitates in CuFe alloys: A molecular dynamic simulation, HW Bao and HD Xu and Y Li and HZ Bai and F Ma, INTERNATIONAL JOURNAL OF PLASTICITY, 155, 103317 (2022). (DOI: 10.1016/j.ijplas.2022.103317) (abstract)
Role of point defects in stress-induced martensite transformations in NiTi shape memory alloys: A molecular dynamics study, C Yang and JP Wharry, PHYSICAL REVIEW B, 105, 144108 (2022). (DOI: 10.1103/PhysRevB.105.144108) (abstract)
Study on the factors influencing the mechanical properties of bimodal nanotwinned Cu-Ag alloys, YR Zhi and QY Tang and F Zhang and A Guo and H Yang and K Liu and WL Ye, MATERIALS TODAY COMMUNICATIONS, 31, 103586 (2022). (DOI: 10.1016/j.mtcomm.2022.103586) (abstract)
Autonomous Search for Polymers with High Thermal Conductivity Using a Rapid Green-Kubo Estimation, A Nagoya and N Kikkawa and N Ohba and T Baba and S Kajita and K Yanai and T Takeno, MACROMOLECULES, 55, 3384-3395 (2022). (DOI: 10.1021/acs.macromol.1c02267) (abstract)
Vector-Controlled Wheel-Like Magnetic Swarms With Multimodal Locomotion and Reconfigurable Capabilities, M Li and T Zhang and X Zhang and JJ Mu and WW Zhang, FRONTIERS IN BIOENGINEERING AND BIOTECHNOLOGY, 10, 877964 (2022). (DOI: 10.3389/fbioe.2022.877964) (abstract)
Effect of vacancy defects on the heat transfer coefficient of partially stacked graphene sheets, BC Wang and Q Cao and W Shao and Z Cui, JOURNAL OF MATERIALS SCIENCE, 57, 8167-8179 (2022). (DOI: 10.1007/s10853-022-07128-5) (abstract)
A nanographene disk rotating a single molecule gear on a Cu(111) surface, HH Lin and A Croy and R Gutierrez and C Joachim and G Cuniberti, NANOTECHNOLOGY, 33, 175701 (2022). (DOI: 10.1088/1361-6528/ac4b4b) (abstract)
Study of Dislocation Bending During Film Growth by a Multiscale Scheme, QR An and QC Nie and S Liu and HS Fang, CRYSTAL RESEARCH AND TECHNOLOGY, 57, 2100214 (2022). (DOI: 10.1002/crat.202100214) (abstract)
Atomistic and machine learning studies of solute segregation in metastable grain boundaries, Y Mahmood and M Alghalayini and E Martinez and CJJ Paredis and F Abdeljawad, SCIENTIFIC REPORTS, 12, 6673 (2022). (DOI: 10.1038/s41598-022-10566-5) (abstract)
Molecular dynamics simulations to quantify the interaction of a rigid and impenetrable precipitate with an edge dislocation in Cu, K Tsugawa and S Hayakawa and Y Iwase and T Okita and K Suzuki and M Itakura and M Aichi, COMPUTATIONAL MATERIALS SCIENCE, 210, 111450 (2022). (DOI: 10.1016/j.commatsci.2022.111450) (abstract)
Thermophysical properties of chloropropanes in liquid phase: Experiments and simulations, B Jasiok and M Chorazewski and AA Pribylov and EB Postnikov and P Friant-Michel and C Millot, JOURNAL OF MOLECULAR LIQUIDS, 358, 119137 (2022). (DOI: 10.1016/j.molliq.2022.119137) (abstract)
Nanoporous SiOx plasma polymer films as carrier for liquid-infused surfaces, T Gergs and C Monti and S Gaiser and M Amberg and U Schutz and T Mussenbrock and J Trieschmann and M Heuberger and D Hegemann, PLASMA PROCESSES AND POLYMERS, 19, e2200049 (2022). (DOI: 10.1002/ppap.202200049) (abstract)
Molecular dynamics simulations of friction behaviours on nano-textured silicon surfaces, YM Xu and PZ Zhu and R Li and ZH Yin, MOLECULAR SIMULATION, 48, 1072-1080 (2022). (DOI: 10.1080/08927022.2022.2066098) (abstract)
Integrating atomistic simulations and machine learning to design multi- principal element alloys with superior elastic modulus, M Grant and MR Kunz and K Iyer and LI Held and T Tasdizen and JA Aguiar and PP Dholabhai, JOURNAL OF MATERIALS RESEARCH, 37, 1497-1512 (2022). (DOI: 10.1557/s43578-022-00557-7) (abstract)
Dynamics of ultrafast phase transitions in MgF2 triggered by laser- induced THz coherent phonons, E Mareev and F Potemkin, SCIENTIFIC REPORTS, 12, 6621 (2022). (DOI: 10.1038/s41598-022-09815-4) (abstract)
Hydrophilic carbon nanotube membrane enhanced interfacial evaporation for desalination, YQ Hou and QX Wang and SL Wang and M Wang and XM Chen and X Hou, CHINESE CHEMICAL LETTERS, 33, 2155-2158 (2022). (DOI: 10.1016/j.cclet.2021.09.007) (abstract)
High-temperature pyrolysis behavior and structural evolution mechanism of graphene oxide: A ReaxFF molecular dynamics simulation, YS Bu and F Guo and KJ Li and Z Liang and JL Zhang and CH Jiang and ZS Bi, APPLIED SURFACE SCIENCE, 593, 153451 (2022). (DOI: 10.1016/j.apsusc.2022.153451) (abstract)
Deformation and film formation mechanisms during high velocity impact of silicon carbide nanoparticles, DW Davies and AH Moyers and MD Gammage and JW Keto and MF Becker and D Kovar, JOURNAL OF AEROSOL SCIENCE, 163, 105997 (2022). (DOI: 10.1016/j.jaerosci.2022.105997) (abstract)
Atomistic dynamics of disconnection-me diate d grain boundary plasticity: A case study of gold nanocrystals, Q Zhu and HF Zhou and YB Chen and G Cao and C Deng and Z Zhang and JW Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 125, 182-191 (2022). (DOI: 10.1016/j.jmst.2022.02.040) (abstract)
Asymmetric (11(2)over-bar 1)11(6)over-bar(6)over-bar twin boundary and migration mechanism in hexagonal close-packed titanium, B Li and KF Chen, ACTA MATERIALIA, 232, 117943 (2022). (DOI: 10.1016/j.actamat.2022.117943) (abstract)
Virtual texture analysis to investigate the deformation mechanisms in metal microstructures at the atomic scale, A Mishra and MJ Echeverria and K Ma and S Parida and C Chen and S Galitskiy and AM Dongare, JOURNAL OF MATERIALS SCIENCE, 57, 10549-10568 (2022). (DOI: 10.1007/s10853-022-07108-9) (abstract)
Dislocation loop evolution in Kr-irradiated ThO2, LF He and TK Yao and K Bawane and MM Jin and C Jiang and X Liu and WY Chen and JM Mann and DH Hurley and J Gan and M Khafizov, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 5419-5435 (2022). (DOI: 10.1111/jace.18478) (abstract)
Effect of the Water Film Rupture on the Oil Displacement by Supercritical CO2 in the Nanopore: Molecular Dynamics Simulations, YL Luan and XX Dou and YJ Zhou and P Hao and B Liu and JL Liu, ENERGY & FUELS, 36, 4348-4357 (2022). (DOI: 10.1021/acs.energyfuels.2c00414) (abstract)
The relationship between inter-diffusion and self-diffusion of different liquid metals studied by molecular dynamics simulations, YY Huang and H Chen and DD Li and RL Zhou and B Zhang, PHYSICA B-CONDENSED MATTER, 638, 413844 (2022). (DOI: 10.1016/j.physb.2022.413844) (abstract)
Delayed Thermal Relaxation in Lateral Heterostructures of Transition- Metal Dichalcogenides, N Kanistras and AP Sgouros and G Kalosakas and MM Sigalas, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 6815-6824 (2022). (DOI: 10.1021/acs.jpcc.2c00789) (abstract)
Influence of Size and Composition on the Transformation Mechanicsof Gold-Silver Core-Shell Nanoparticles, JI Peters and LS Tang and OU Uche, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 6612-6618 (2022). (DOI: 10.1021/acs.jpcc.1c10891) (abstract)
Two-dimensional partitioned square ice confined in graphene/graphite nanocapillaries, Z Zeng and TY Wang and R Chen and MS Suo and K Sun and PE Theodorakis and ZZ Che, JOURNAL OF CHEMICAL PHYSICS, 156, 154510 (2022). (DOI: 10.1063/5.0087690) (abstract)
A nanometric window on fullerene formation in the interstellar medium: Insights from molecular dynamics studies, AK Thakur and K Muralidharan and TJ Zega and LM Ziurys, JOURNAL OF CHEMICAL PHYSICS, 156, 154704 (2022). (DOI: 10.1063/5.0069166) (abstract)
High-throughput screening of tribological properties of monolayer films using molecular dynamics and machine learning, CD Quach and JB Gilmer and D Pert and A Mason-Hogans and CR Iacovella and PT Cummings and C McCabe, JOURNAL OF CHEMICAL PHYSICS, 156, 154902 (2022). (DOI: 10.1063/5.0080838) (abstract)
Molecular theory of the static dielectric constant of dipolar fluids, S Kournopoulos and AJ Haslam and G Jackson and A Galindo and M Schoen, JOURNAL OF CHEMICAL PHYSICS, 156, 154111 (2022). (DOI: 10.1063/5.0079511) (abstract)
Insights into the preparation and performance of SiO2@graphene oxide/epoxidized solution-polymerized styrene butadiene rubber composites through experiments and molecular simulations, JL Chen and CC Li and X Chen and XM Zhang and HB Jia and ZY Luo and YL Luo, JOURNAL OF APPLIED POLYMER SCIENCE, 139, e52432 (2022). (DOI: 10.1002/app.52432) (abstract)
An atomistic approach for the structural and electronic properties of twisted bilayer graphene-boron nitride heterostructures, M Long and PA Pantaleon and Z Zhan and F Guinea and JA Silva-Guillen and SJ Yuan, NPJ COMPUTATIONAL MATERIALS, 8, 73 (2022). (DOI: 10.1038/s41524-022-00763-1) (abstract)
Modified COSMO-UNIFAC model for ionic liquid-CO2 systems and molecular dynamic simulation, RS Zhu and CM Gui and GX Li and ZG Lei, AICHE JOURNAL, 68, e17724 (2022). (DOI: 10.1002/aic.17724) (abstract)
Developing a three-dimensional co-continuous phase network structure via enhanced inter-component affinity for high-performance flexible organic radical electrodes, YG Chen and X Liu and ZQ Lao and K Yang and FZ Li and L Chen and KC Mai and ZS Zhang, JOURNAL OF MATERIALS CHEMISTRY A, 10, 13286-13297 (2022). (DOI: 10.1039/d2ta02165j) (abstract)
High strain-rate effect on microstructure evolution and plasticity of aluminum 5052 alloy nano-multilayer: A molecular dynamics study, DTH Hue and VK Tran and VL Nguyen and LV Lich and VH Dinh and TG Nguyen, VACUUM, 201, 111104 (2022). (DOI: 10.1016/j.vacuum.2022.111104) (abstract)
Interpreting force response patterns of a mechanically driven crystallographic phase transition, A Maitra and B Singh, PHYSICAL REVIEW MATERIALS, 6, 043404 (2022). (DOI: 10.1103/PhysRevMaterials.6.043404) (abstract)
Fickian Non-Gaussian Diffusion in Glass-Forming Liquids, F Rusciano and R Pastore and F Greco, PHYSICAL REVIEW LETTERS, 128, 168001 (2022). (DOI: 10.1103/PhysRevLett.128.168001) (abstract)
Nanoscale insights into the anti-erosion performance of concrete: A molecular dynamics study, W Zhang and M Zhang and DS Hou, APPLIED SURFACE SCIENCE, 593, 153403 (2022). (DOI: 10.1016/j.apsusc.2022.153403) (abstract)
Electric Field-Controlled Structural Instability and Mechanical Properties of Methane Hydrates, PQ Cao and JL Sheng and HA Sveinsson and JY Wu and FL Ning, CRYSTAL GROWTH & DESIGN, 22, 3107-3118 (2022). (DOI: 10.1021/acs.cgd.2c00008) (abstract)
Bulk and Interfacial Properties of Brine or Alkane in the Presence of Carbon Dioxide, Methane, and Their Mixture, AKN Nair and MFAC Ruslan and MLR Hincapie and SY Sun, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 5016-5029 (2022). (DOI: 10.1021/acs.iecr.2c00249) (abstract)
Giant mechanocaloric effect of nanoconfined water near room temperature, ZQ Zhao and MM Xue and H Qiu and WL Guo and ZH Zhang, CELL REPORTS PHYSICAL SCIENCE, 3, 100822 (2022). (DOI: 10.1016/j.xcrp.2022.100822) (abstract)
Validation and Refinement of Unified Analytic Model for Flexible and Semiflexible Polymer Melt Entanglement, JD Dietz and M Kroger and RS Hoy, MACROMOLECULES, 55, 3613-3626 (2022). (DOI: 10.1021/acs.macromol.1c02597) (abstract)
Coherent-interface-induced second hardening deformation of Al-Mg-Al nanolayers by molecular dynamics simulations, XQ Lv and XY Li and HB Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10373-10377 (2022). (DOI: 10.1039/d2cp00324d) (abstract)
Nucleation and relaxation processes in weak solutions: molecular dynamics simulation, VG Baidakov and SP Protsenko and VM Bryukhanov, MOLECULAR SIMULATION, 48, 1051-1061 (2022). (DOI: 10.1080/08927022.2022.2062348) (abstract)
Challenges of modeling nanostructured materials for photocatalytic water splitting, B Samanta and A Morales-Garcia and F Illas and N Goga and JA Anta and S Calero and A Bieberle-Hutter and F Libisch and AB Munoz-Garcia and M Pavone and MC Toroker, CHEMICAL SOCIETY REVIEWS, 51, 3794-3818 (2022). (DOI: 10.1039/d1cs00648g) (abstract)
Collective movement and thermal stability of fullerene clusters on the graphene layer, M Vaezi and HN Pishkenari and MR Ejtehadi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11770-11781 (2022). (DOI: 10.1039/d2cp00667g) (abstract)
Extra plasticity governed by shear band deflection in gradient metallic glasses, Y Tang and HF Zhou and HM Lu and XD Wang and QP Cao and DX Zhang and W Yang and JZ Jiang, NATURE COMMUNICATIONS, 13, 2120 (2022). (DOI: 10.1038/s41467-022-29821-4) (abstract)
Challenges and limits of mechanical stability in 3D direct laser writing, E Sedghamiz and MD Liu and W Wenzel, NATURE COMMUNICATIONS, 13, 2115 (2022). (DOI: 10.1038/s41467-022-29749-9) (abstract)
Template-Induced Precursor Formation in Heterogeneous Nucleation: Controlling Polymorph Selection and Nucleation Efficiency, GD Leines and J Rogal, PHYSICAL REVIEW LETTERS, 128, 166001 (2022). (DOI: 10.1103/PhysRevLett.128.166001) (abstract)
Interactions between methanol/toluene binary mixtures and an organic solvent nanofiltration PIM-1 membrane, ML Ouinten and A Szymczyk and A Ghoufi, JOURNAL OF MOLECULAR LIQUIDS, 357, 119146 (2022). (DOI: 10.1016/j.molliq.2022.119146) (abstract)
Structure-Mechanics Relation of Natural Rubber: Insights from Molecular Dynamics Simulations, QH Chen and ZY Zhang and YD Huang and HH Zhao and ZD Chen and K Gao and TK Yue and LQ Zhang and J Liu, ACS APPLIED POLYMER MATERIALS, 4, 3575-3586 (2022). (DOI: 10.1021/acsapm.2c00147) (abstract)
Analysis on the Impact of Creep Environment and Grain Size During Biaxial Creep Characterization on the Creep Features of Ferrosilicon Alloy: a Molecular Dynamics Study, S Gowthaman and T Jagadeesha and V Dhinakaran, SILICON, 14, 11633-11646 (2022). (DOI: 10.1007/s12633-022-01887-1) (abstract)
Ab initio neural network MD simulation of thermal decomposition of a high energy material CL-20/TNT, LQ Cao and JZ Zeng and B Wang and T Zhu and JZH Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11801-11811 (2022). (DOI: 10.1039/d2cp00710j) (abstract)
Characterization of nanoscale cracking at the interface between virgin and aged asphalt binders based on molecular dynamics simulations, YL Yaphary and Z Leng and HP Wang and SS Ren and GY Lu, CONSTRUCTION AND BUILDING MATERIALS, 335, 127475 (2022). (DOI: 10.1016/j.conbuildmat.2022.127475) (abstract)
An atomic insight into the stoichiometry effect on the tribological behaviors of CrCoNi medium-entropy alloy, J Zhang and WY Li and RQ Qin and P Chen and YM Liu and XJ Liu and L Gao, APPLIED SURFACE SCIENCE, 593, 153391 (2022). (DOI: 10.1016/j.apsusc.2022.153391) (abstract)
Conversion of stacking fault tetrahedra to bubbles in dual (Kr, He)-beam irradiated copper, RGS Annadanam and CC Fan and TJ Niu and XH Zhang and A El-Azab, COMPUTATIONAL MATERIALS SCIENCE, 210, 111437 (2022). (DOI: 10.1016/j.commatsci.2022.111437) (abstract)
Atomic energy in grain boundaries studied by machine learning, XY Song and C Deng, PHYSICAL REVIEW MATERIALS, 6, 043601 (2022). (DOI: 10.1103/PhysRevMaterials.6.043601) (abstract)
Criticality and marginal stability of the shear jamming transition of frictionless soft spheres, V Babu and S Sastry, PHYSICAL REVIEW E, 105, L042901 (2022). (DOI: 10.1103/PhysRevE.105.L042901) (abstract)
Graphene kirigami as an ultra-permeable water desalination membrane, Y Gao and WQ Chen and YM Liu and JY Wu and HW Jing, CARBON, 195, 183-190 (2022). (DOI: 10.1016/j.carbon.2022.04.031) (abstract)
Molecular advection-diffusion through graphene nanopores, AOK Wong and HK Atwal and MSH Boutilier, EUROPEAN JOURNAL OF MECHANICS B-FLUIDS, 94, 366-374 (2022). (DOI: 10.1016/j.euromechflu.2022.03.012) (abstract)
Nanoscale Faceting and Ligand Shell Structure Dominate the Self- Assembly of Nonpolar Nanoparticles into Superlattices, A Bo and YW Liu and B Kuttich and T Kraus and A Widmer-Cooper and N de Jonge, ADVANCED MATERIALS, 34, 2109093 (2022). (DOI: 10.1002/adma.202109093) (abstract)
Applications of machine learning in computational nanotechnology, WX Liu and YQ Wu and Y Hong and ZT Zhang and YA Yue and JC Zhang, NANOTECHNOLOGY, 33, 162501 (2022). (DOI: 10.1088/1361-6528/ac46d7) (abstract)
Graphene-based woven filter membrane with excellent strength and efficiency for water desalination, TY Liu and JH Lyv and YH Xu and CB Zheng and YS Liu and R Fu and LJ Liang and JY Wu and ZS Zhang, DESALINATION, 533, 115775 (2022). (DOI: 10.1016/j.desal.2022.115775) (abstract)
Enhancement of the solubility of organic dyes in aqueous ionic solvents doped with surfactants, K Goloviznina and LF Lepre and S Sabelle and AAH Padua and MC Gomes, JOURNAL OF MOLECULAR LIQUIDS, 357, 118958 (2022). (DOI: 10.1016/j.molliq.2022.118958) (abstract)
A critical role of CNT real volume fraction on nanocomposite modulus, K Duan and YL He and XN Liao and JW Zhang and L Li and XB Li and SH Liu and YJ Hu and XL Wang and Y Lu, CARBON, 189, 395-403 (2022). (DOI: 10.1016/j.carbon.2021.12.083) (abstract)
Active heat transfer enhancement by interface-localized liquid dielectrophoresis using interdigitated electrodes, O Yenigun and M Barisik, CARBON, 189, 339-348 (2022). (DOI: 10.1016/j.carbon.2021.12.063) (abstract)
Dynamics of Edge Dislocation in Ti-O Single Crystal Alloys at the Atomic Scale, JQ Ren and S Shao and Q Wang and D Yang and XF Lu and HT Xue and FL Tang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 259, 2100536 (2022). (DOI: 10.1002/pssb.202100536) (abstract)
Mechanical and thermal characterizations of nanoporous two-dimensional boron nitride membranes, VT Pham and TH Fang, SCIENTIFIC REPORTS, 12, 6306 (2022). (DOI: 10.1038/s41598-022-10424-4) (abstract)
Structure of water-in-salt and water-in-bisalt electrolytes, MA Gonzalez and H Akiba and O Borodin and GJ Cuello and L Hennet and S Kohara and EJ Maginn and L Mangin-Thro and O Yamamuro and Y Zhang and DL Price and ML Saboungi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10727-10736 (2022). (DOI: 10.1039/d2cp00537a) (abstract)
Atomistic insights on hydrogen plasma treatment for stabilizing High-k/Si interface, B Kim and M Kim and S Yoo and SK Nam, APPLIED SURFACE SCIENCE, 593, 153297 (2022). (DOI: 10.1016/j.apsusc.2022.153297) (abstract)
Best Papers Awarded in 2021 by Materials Transactions, Z Horita, MATERIALS TRANSACTIONS, 63, 965-974 (2022). (DOI: 10.2320/matertrans.MT-M2022021) (abstract)
Ammonium enables reversible aqueous Zn battery chemistries by tailoring the interphase, L Ma and TP Pollard and Y Zhang and MA Schroeder and XM Ren and KS Han and MS Ding and AV Cresce and TB Atwater and J Mars and LS Cao and HG Steinru and KT Mueller and MF Toney and M Hourwitz and JT Fourkas and EJ Maginn and CS Wang and O Borodin and K Xu, ONE EARTH, 5, 413-421 (2022). (DOI: 10.1016/j.oneear.2022.03.012) (abstract)
Mechanical properties of boron nitride nano-sheet reinforced aluminium nanocomposite: a molecular dynamics study, AK Srivastava and VK Pathak and M Kumar and R Kumar and S Prakash, MOLECULAR SIMULATION, 48, 1003-1016 (2022). (DOI: 10.1080/08927022.2022.2060966) (abstract)
Efficient Prediction of Grain Boundary Energies from Atomistic Simulations via Sequential Design, M Kroll and T Schmalofski and H Dette and R Janisch, ADVANCED THEORY AND SIMULATIONS, 5, 2100615 (2022). (DOI: 10.1002/adts.202100615) (abstract)
Uniting tensile ductility with ultrahigh strength via composition undulation, H Li and HX Zong and SZ Li and SB Jin and Y Chen and MJ Cabral and B Chen and QW Huang and Y Chen and Y Ren and KY Yu and S Han and XD Ding and G Sha and JS Lian and XZ Liao and E Ma and J Sun, NATURE, 604, 273-+ (2022). (DOI: 10.1038/s41586-022-04459-w) (abstract)
Heat conduction in polymer chains: Effect of substrate on the thermal conductance, M Dinpajooh and A Nitzan, JOURNAL OF CHEMICAL PHYSICS, 156, 144901 (2022). (DOI: 10.1063/5.0087163) (abstract)
Low-energy irradiation induced giant quasilinear superelasticity over wide temperature range in NiTi shape memory alloys, CX Liang and WB Liu and HF Gong and D Wang, PHYSICAL REVIEW MATERIALS, 6, 045602 (2022). (DOI: 10.1103/PhysRevMaterials.6.045602) (abstract)
Ab initio phonon transport across grain boundaries in graphene using machine learning based on small dataset, A Hashemi and RQ Guo and K Esfarjani and S Lee, PHYSICAL REVIEW MATERIALS, 6, 044004 (2022). (DOI: 10.1103/PhysRevMaterials.6.044004) (abstract)
The Role of Cross-Linkers in the Mechanical Responses of Gold Nanoparticle Assemblies, KC Yeh and YY Tsai and SW Chang, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 6456-6464 (2022). (DOI: 10.1021/acs.jpcc.2c00630) (abstract)
Connections between structural characteristics and crystal nucleation of Al-Sm glasses near glass transition temperature, Q Zhang and JJ Li and XB Hu and S Tang and ZJ Wang and JC Wang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 588, 121637 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121637) (abstract)
Shear Banding in Binary Cu-Zr Metallic Glass: Comparison of the G-Phase With L-Phase, YD Shen and WL Johnson and K Samwer and SL Corona and WA Goddard and Q An, FRONTIERS IN MATERIALS, 9, 886788 (2022). (DOI: 10.3389/fmats.2022.886788) (abstract)
Pore-scale investigation on the multi-component gas adsorption and diffusion in carbon xerogel microporous structure using molecular simulation methods, JP Dai and D Li and YL He and S Du and JN Li, MICROPOROUS AND MESOPOROUS MATERIALS, 337, 111890 (2022). (DOI: 10.1016/j.micromeso.2022.111890) (abstract)
An encapsulating lithium-polysulfide electrolyte for lithium-sulfur batteries, LP Hou and XQ Zhang and N Yao and X Chen and BQ Li and P Shi and CB Jin and JQ Huang and Q Zhang, CHEM, 8, 1083-1098 (2022). (DOI: 10.1016/j.chempr.2021.12.023) (abstract)
Molecular dynamics simulation of rhenium effects on creep behavior of Ni-based single crystal superalloys, WP Wu and B Chen and HF Shen and ZJ Ding, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 32, 259-266 (2022). (DOI: 10.1016/j.pnsc.2022.01.010) (abstract)
High-pressure hydrogen decompression in sulfur crosslinked elastomers, MA Wilson and AL Frischknecht, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 15094-15106 (2022). (DOI: 10.1016/j.ijhydene.2022.03.015) (abstract)
Boron Cage Triggered Micellization of a Neutral-Cationic Block Copolymer and Preparation of Boron-Containing Layer-by-Layer Microparticles, U Aydemir and E Ugur and C Ermis and FN Aydemir and E Ozdemir and S Banerjee and E Yildirim and A Akdag and I Erel-Goktepe, ACS APPLIED POLYMER MATERIALS (2022). (DOI: 10.1021/acsapm.2c00060) (abstract)
Energy transfer, pre-reactive complex formation and recombination reactions during the collision of peroxy radicals, CD Daub and I Zakai and R Valiev and VT Salo and RB Gerber and T Kurten, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10033-10043 (2022). (DOI: 10.1039/d1cp04720e) (abstract)
Universal non-Debye low-frequency vibrations in sheared amorphous solids, VV Krishnan and K Ramola and S Karmakar, SOFT MATTER, 18, 3395-3402 (2022). (DOI: 10.1039/d2sm00218c) (abstract)
Experimental and Molecular Dynamics Studies on Tensile Properties of Nylon 6/Graphene Composite Filaments, TH Oh and DS Shin and Y Im and Y Seo and AJ Nathanael and YJ Kim and JH Jeon and KH Kim and JH Jung and IS Choi, FIBERS AND POLYMERS, 23, 1684-1691 (2022). (DOI: 10.1007/s12221-022-4864-y) (abstract)
A Martini 3 coarse-grain model for the simulation of the photopolymerizable organic phase in dental composites, A Hochwallner and J Stampfl, RSC ADVANCES, 12, 12053-12059 (2022). (DOI: 10.1039/d2ra00732k) (abstract)
Unravelling the pore network and gas dynamics in highly adaptive rubbery organic frameworks, R Dupuis and M Barboiu and G Maurin, CHEMICAL SCIENCE, 13, 5141-5147 (2022). (DOI: 10.1039/d2sc01355j) (abstract)
Unidirectional self-actuation transport of a liquid metal nanodroplet in a two-plate confinement microchannel, EL Ni and L Song and ZC Li and GX Lu and YY Jiang and H Li, NANOSCALE ADVANCES, 4, 2752-2761 (2022). (DOI: 10.1039/d1na00832c) (abstract)
Dynamically Formed Surfactant Assembly at the Electrified Electrode- Electrolyte Interface Boosting CO2 Electroreduction, WX Ge and YX Chen and Y Fan and YH Zhu and HL Liu and L Song and Z Liu and C Lian and HL Jiang and CZ Li, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 6613-6622 (2022). (DOI: 10.1021/jacs.2c02486) (abstract)
Interactive effects of interfacial energy anisotropy and solute transport on solidification patterns of Al-Cu alloys, G Azizi and S Kavousi and MA Zaeem, ACTA MATERIALIA, 231, 117859 (2022). (DOI: 10.1016/j.actamat.2022.117859) (abstract)
Thermal and mass transfer resistance at a liquid-gas interface of an evaporating droplet: A molecular dynamics study, JG Plascencia and E Bird and Z Liang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 192, 122867 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122867) (abstract)
Origin of Enhanced Performance in Nanoporous Electrical Double Layer Capacitors: Insights on Micropore Structure and Electrolyte Composition from Molecular Simulations, B Uralcan and IB Uralcan, ACS APPLIED MATERIALS & INTERFACES, 14, 16800-16808 (2022). (DOI: 10.1021/acsami.1c24088) (abstract)
Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra- Lightweight Composites, PS Gaikwad and M Kowalik and BD Jensen and A van Duin and GM Odegard, ACS APPLIED NANO MATERIALS, 5, 5915-5924 (2022). (DOI: 10.1021/acsanm.2c01280) (abstract)
Theoretical studies on Lennard-Jones parameters of benzene and polycyclic aromatic hydrocarbons, XQ You and Y Li and HR Mo and YX Gui, FARADAY DISCUSSIONS, 238, 103-120 (2022). (DOI: 10.1039/d2fd00058j) (abstract)
Modulation of the thermal conductivity, interlayer thermal resistance, and interfacial thermal conductance of C2N, JR Song and ZH Xu and XD He and XG Liang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9648-9658 (2022). (DOI: 10.1039/d1cp05574g) (abstract)
Effect of Co Content and Temperature on Shear Mechanical Properties of Nano-Polycrystalline Ni-Co Alloy, XT Chen and XF Lu and JQ Ren and HT Xue and FL Tang and YT Ding, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 259, 2200064 (2022). (DOI: 10.1002/pssb.202200064) (abstract)
Lossless multi-scale constitutive elastic relations with artificial intelligence, JR Mianroodi and S Rezaei and NH Siboni and BX Xu and D Raabe, NPJ COMPUTATIONAL MATERIALS, 8, 67 (2022). (DOI: 10.1038/s41524-022-00753-3) (abstract)
Simulating the complete pyrolysis and charring process of phenol- formaldehyde resins using reactive molecular dynamics, M Purse and B Holmes and M Sacchi and B Howlin, JOURNAL OF MATERIALS SCIENCE, 57, 7600-7620 (2022). (DOI: 10.1007/s10853-022-07145-4) (abstract)
Ionic liquids on uncharged and charged surfaces: In situ microstructures and nanofriction, R An and YD Wei and XH Qiu and ZY Dai and MQ Wu and E Gnecco and FU Shah and WL Zhang, FRICTION, 10, 1893-1912 (2022). (DOI: 10.1007/s40544-021-0566-5) (abstract)
Understanding the bulk and interfacial structures of ternary and binary deep eutectic solvents with a constant potential method: a molecular dynamics study, K Moradi and S Rahimi and S Ebrahimi and A Salimi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10962-10973 (2022). (DOI: 10.1039/d2cp01014c) (abstract)
Polymer Structure Predictor (PSP): A Python Toolkit for Predicting Atomic-Level Structural Models for a Range of Polymer Geometries, H Sahu and KH Shen and JH Montoya and H Tran and R Ramprasad, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2737-2748 (2022). (DOI: 10.1021/acs.jctc.2c00022) (abstract)
ReaxFF Molecular Dynamics Simulations of Large Gold Nanocrystals, J Richardi and M Fadigas, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2521-2529 (2022). (DOI: 10.1021/acs.jctc.1c01211) (abstract)
Determination of Equilibrium Adsorbed Morphologies of Surfactants at Metal-Water Interfaces Using a Modified Umbrella Sampling-Based Methodology, H Singh and S Sharma, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2513-2520 (2022). (DOI: 10.1021/acs.jctc.2c00078) (abstract)
Generalized Energy-Conserving Dissipative Particle Dynamics with Reactions, M Lisal and JP Larentzos and JB Avalos and AD Mackie and JK Brennan, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2503-2512 (2022). (DOI: 10.1021/acs.jctc.1c01294) (abstract)
Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique, Y Jain and M Ries and S Pfaller and F Muller-Plathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2375-2387 (2022). (DOI: 10.1021/acs.jctc.1c00940) (abstract)
Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events, LX Sun and J Vandermause and S Batzner and Y Xie and D Clark and W Chen and B Kozinsky, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2341-2353 (2022). (DOI: 10.1021/acs.jctc.1c00143) (abstract)
Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature, CH Li and F Paesani and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2124-2131 (2022). (DOI: 10.1021/acs.jctc.1c01223) (abstract)
Impact of Composition and Placement of Hydrogen-Bonding Groups along Polymer Chains on Blend Phase Behavior: Coarse-Grained Molecular Dynamics Simulation Study, A Kulshreshtha and RC Hayward and A Jayaraman, MACROMOLECULES, 55, 2675-2690 (2022). (DOI: 10.1021/acs.macromol.2c00055) (abstract)
Charge-Density-Specific Response of Grafted Polyelectrolytes to Electric Fields: Bending or Tilting?, TH Pial and M Prajapati and BS Chava and HS Sachar and S Das, MACROMOLECULES, 55, 2413-2423 (2022). (DOI: 10.1021/acs.macromol.2c00237) (abstract)
Strain-rate dependent mode I cohesive traction laws for glass fiber- epoxy interphase using molecular dynamics simulations, SC Chowdhury and JW Gillespie, COMPOSITES PART B-ENGINEERING, 237, 109877 (2022). (DOI: 10.1016/j.compositesb.2022.109877) (abstract)
An atomistic approach to study the dynamic and structural response in 2D nanofiller reinforced polyethylene nanocomposites under ultra-short shock pulse loading, A Chaurasia and SK Jalan and A Parashar, MECHANICS OF MATERIALS, 169, 104305 (2022). (DOI: 10.1016/j.mechmat.2022.104305) (abstract)
Atomic-level insights into the mechanism of saline-regulated montmorillonite (001)-salt droplet interface wetting: A molecular dynamics study, J Meng and CD Li and SY Yan and S Zhang and HW Zhang and GH Wang and X Yang, APPLIED CLAY SCIENCE, 224, 106513 (2022). (DOI: 10.1016/j.clay.2022.106513) (abstract)
The anharmonicity role of interatomic potential in predicting glass formation, JH Yu and Z Wang and LA Hu and W Chu and YW Bai, SCRIPTA MATERIALIA, 216, 114737 (2022). (DOI: 10.1016/j.scriptamat.2022.114737) (abstract)
Design Rules for Antibody Delivery by Self-Assembled Block- Copolyelectrolyte Nanocapsules, SJ Nikkhah and PA Cazade and JJ McManus and D Thompson, MACROMOLECULES, 55, 2383-2397 (2022). (DOI: 10.1021/acs.macromol.2c00118) (abstract)
Two-photon absorption induced dangling bonds in amorphous silica revealed by molecular dynamics simulations, YN Qi and XG Guo and SH Zhang and P Zhou and DM Guo, JOURNAL OF NON-CRYSTALLINE SOLIDS, 588, 121590 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121590) (abstract)
Insights into the effect of high temperature on the shear behavior of the calcium silicate hydrate by reactive molecular dynamics simulations, Y Zhang and SQ Zhang and Q Chen and Y Shen and JW Ju and M Bauchy, INTERNATIONAL JOURNAL OF DAMAGE MECHANICS, 31, 1096-1112 (2022). (DOI: 10.1177/10567895221093395) (abstract)
Effect of side-chain pi-pi stacking on the thermal conductivity switching in azobenzene polymers: a molecular dynamics simulation study, XF Wei and TF Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10272-10279 (2022). (DOI: 10.1039/d2cp01325h) (abstract)
Molecular understanding of the effect of hydrogen on graphene growth by plasma-enhanced chemical vapor deposition, SW Wu and DZ Huang and HL Yu and SY Tian and A Malik and TF Luo and GP Xiong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10297-10304 (2022). (DOI: 10.1039/d1cp04510e) (abstract)
Interfacial thermal transport of graphene/beta-Ga2O3 heterojunctions: a molecular dynamics study with a self-consistent interatomic potential, SL Dong and BW Yang and Q Xin and X Lan and XY Wang and GM Xin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 12837-12849 (2022). (DOI: 10.1039/d1cp05749a) (abstract)
Wettability of graphene oxide functionalized with N-alkylamines: a molecular dynamics study, L Munoz-Rugeles and BA Arenas-Blanco and JM Del Campo and E Mejia-Ospino, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11412-11419 (2022). (DOI: 10.1039/d2cp00292b) (abstract)
Remarkable cryogenic strengthening and toughening in nano-coherent CoCrFeNiTi0.2 high-entropy alloys via energetically-tuning polymorphous precipitates, JL Yuan and YC Wu and PK Liaw and JH Luan and ZB Jiao and J Li and PD Han and JW Qiao, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 842, 143111 (2022). (DOI: 10.1016/j.msea.2022.143111) (abstract)
Unravelling the nucleation and growth of {11-(2)over-bar2} twins, A Ostapovets and R Verma and A Serra, SCRIPTA MATERIALIA, 215, 114730 (2022). (DOI: 10.1016/j.scriptamat.2022.114730) (abstract)
Directed Energy Deposition of Multi-Principal Element Alloys, P Sreeramagiri and G Balasubramanian, FRONTIERS IN MATERIALS, 9, 825276 (2022). (DOI: 10.3389/fmats.2022.825276) (abstract)
Molecular Structure of Single-Stranded DNA on the ZnS Surface of Quantum Dots, XF Wei and C Chen and YN Zhao and E Harazinska and M Bathe and R Hernandez, ACS NANO, 16, 6666-6675 (2022). (DOI: 10.1021/acsnano.2c01178) (abstract)
Assessment of meta-atom scheme for nucleation of dislocation loops in TWIP steel, S Kumari and A Dutta, COMPUTATIONAL MATERIALS SCIENCE, 209, 111430 (2022). (DOI: 10.1016/j.commatsci.2022.111430) (abstract)
Complexation of a Polyelectrolyte Brush with Oppositely Charged AB Diblock Copolymers: The Zipper Brushes, C Gioldasis and LN Gergidis and C Vlahos, MACROMOLECULAR THEORY AND SIMULATIONS, 31, 2200011 (2022). (DOI: 10.1002/mats.202200011) (abstract)
Temperature- and pressure-dependent phonon transport properties of SnS across phase transition from machine-learning interatomic potential, NC Ouyang and C Wang and Y Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 192, 122859 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122859) (abstract)
Small-scale analysis of brittle-to-ductile transition behavior in pure tungsten, Y Oh and WS Ko and N Kwak and JI Jang and T Ohmura and HN Han, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 105, 242-258 (2022). (DOI: 10.1016/j.jmst.2021.07.024) (abstract)
Interaction Between Produced Radicals During Ethylene Combustion and Nitrogen Molecules Based on Reaxff Molecular Dynamics Simulation, JX Liu and J Min and HJ Xu and HS Ren and NX Tan, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 43, 20210834 (2022). (abstract)
Influence of Creep Conditions and Grain Size on the Creep Behavior of Nano-Twinned Silicon Carbide Polycrystal: A Molecular Dynamics Study, S Gowthaman and T Jagadeesha and V Dhinakaran, SILICON, 14, 11381-11394 (2022). (DOI: 10.1007/s12633-022-01873-7) (abstract)
Investigation of structure and dynamics of water confined between hybrid layered materials of graphene, boron nitride, and molybdenum disulfide, AT Sose and E Mohammadi and FX Wang and SA Deshmukh, JOURNAL OF MATERIALS SCIENCE, 57, 10517-10534 (2022). (DOI: 10.1007/s10853-022-07073-3) (abstract)
Mechanical response of nanoindentation and material strengthening mechanism of nt-cBN superhard materials based on molecular dynamics, ZP Hao and H Zhang and YH Fan, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 106, 105844 (2022). (DOI: 10.1016/j.ijrmhm.2022.105844) (abstract)
Efficient modeling of metal ablation irradiated by femtosecond laser via simplified two-temperature model coupling molecular dynamics, Y Zhou and D Wu and GH Luo and YX Hu and Y Qin, JOURNAL OF MANUFACTURING PROCESSES, 77, 783-793 (2022). (DOI: 10.1016/j.jmapro.2022.03.048) (abstract)
A ReaxFF MD based effect investigation of diamino curing agents in the initial thermo-oxidative pyrolysis of epoxy resins, XW Huang and JR Wang and J Wang and HF Xie and QM Li, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1212, 113704 (2022). (DOI: 10.1016/j.comptc.2022.113704) (abstract)
Microscopic dynamics of escaping groups through an exit and a corridor, EA Rozan and GA Frank and FE Cornes and IM Sticco and CO Dorso, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 597, 127271 (2022). (DOI: 10.1016/j.physa.2022.127271) (abstract)
Investigation of Grain Boundary Content on Crack Propagation Behavior of Nanocrystalline Al by Molecular Dynamics Simulation, QH Li and ZB Dong and SZ Zhou and F Han and CK Li and H Chang and ZP Zhang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 259, 2100570 (2022). (DOI: 10.1002/pssb.202100570) (abstract)
A Biomass-Based Hydrogel Evaporator Modified Through Dynamic Regulation of Water Molecules: Highly Efficient and Cost-Effective, BQ Luo and J Wen and H Wang and SZ Zheng and R Liao and WJ Chen and O Mahian and XK Li, ENERGY & ENVIRONMENTAL MATERIALS (2022). (DOI: 10.1002/eem2.12353) (abstract)
Molecular dynamics simulation of the growth and diffusion mechanisms of Fe-Cu bimetallic nanoparticles, YH Deng and M Gao and DD Wen and HB Tan and T Liu and YW Zhang and AR Wu, PHILOSOPHICAL MAGAZINE, 102, 1366-1385 (2022). (DOI: 10.1080/14786435.2022.2060529) (abstract)
Investigation of the friction process between metal structures in the presence of nanoparticles in terms of contact angles and the number of atomic layers using the molecular dynamics simulation, D Toghraie and MA Fazilati and Y Salehipour and M Hekmatifar and R Sabetvand, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 441 (2022). (DOI: 10.1140/epjp/s13360-022-02639-1) (abstract)
Enhancing the magnetic response on polycrystalline nanoframes through mechanical deformation, M Castro and SE Baltazar and J Rojas-Nunez and E Bringa and FJ Valencia and S Allende, SCIENTIFIC REPORTS, 12, 5965 (2022). (DOI: 10.1038/s41598-022-09647-2) (abstract)
Designing sub-nanometer pores for efficient boron removal, X Zhang and MJ Wei and Y Wang, DESALINATION, 533, 115755 (2022). (DOI: 10.1016/j.desal.2022.115755) (abstract)
Morphology and Dynamics in Hydroxide-Conducting Polysulfones, AL Frischknecht and PJI' Veld and IV Kolesnichenko and DJ Arnot and TN Lambert, ACS APPLIED POLYMER MATERIALS, 4, 2470-2480 (2022). (DOI: 10.1021/acsapm.1c01798) (abstract)
Rheology of Styrene-Butadiene Rubber: Bridging the Gap between Timescales of Atomistically-Detailed Molecular Simulations and Experiments, A Perego and S Mani and F Khabaz, ACS APPLIED POLYMER MATERIALS, 4, 2314-2322 (2022). (DOI: 10.1021/acsapm.1c01444) (abstract)
Peridynamics and surrogate modeling of pressure-driven well stimulation, DT Seidl and DM Valiveti, INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES, 154, 105105 (2022). (DOI: 10.1016/j.ijrmms.2022.105105) (abstract)
Enhancement of mechanical properties of InSb through twin boundary engineering, ZT Lu and PC Zhai and YP Ran and WJ Li and XL Zhang and GD Li, SCRIPTA MATERIALIA, 215, 114734 (2022). (DOI: 10.1016/j.scriptamat.2022.114734) (abstract)
On the glass-forming ability of (Zr0.5Cu0.5)(100- x)Al-x ternary alloys: A molecular dynamics study, MH Abbasi and SG Shabestari and R Tavakoli, MATERIALS TODAY COMMUNICATIONS, 31, 103474 (2022). (DOI: 10.1016/j.mtcomm.2022.103474) (abstract)
Directional manipulation of diffusio-osmosis flow by design of solute- wall and solvent-wall interactions, X Wang and DW Jing, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 145401 (2022). (DOI: 10.1088/1361-6463/ac3da8) (abstract)
Hot spot formation and initial chemical reaction of PETN containing nanoscale spherical voids under high shock loading, YP Zhang and T Wang and YH He, RSC ADVANCES, 12, 11060-11074 (2022). (DOI: 10.1039/d2ra00417h) (abstract)
First-principles investigation of Rb2Ag(Ga/In)Br-6 for thermoelectric and photovoltaic applications, Gourav and S Mukaddar and K Ramachandran and S Ghosh, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 122, e26910 (2022). (DOI: 10.1002/qua.26910) (abstract)
Thermal transport in twinning superlattice and mixed-phase GaAs nanowires, A Ghukasyan and R LaPierre, NANOSCALE, 14, 6480-6487 (2022). (DOI: 10.1039/d2nr00720g) (abstract)
The influence of temperature on the large amplitude vibration of circular single-layered MoS2 resonator, YQ Zhang and F Xu and XY Zhang, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 428 (2022). (DOI: 10.1140/epjp/s13360-022-02660-4) (abstract)
Surface segregation in the AgAuCuPdPt high entropy alloy: insights from molecular simulations, C Dahale and SG Srinivasan and S Mishra and S Maiti and B Rai, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 878-888 (2022). (DOI: 10.1039/d2me00045h) (abstract)
Cleaving Method for Molecular Crystals and Its Application to Calculation of the Surface Free Energy of Crystalline beta-D-Mannitol at Room Temperature, N Di Pasquale and RL Davidchack, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 2134-2141 (2022). (DOI: 10.1021/acs.jpca.2c00604) (abstract)
Uncovering the Mechanism of Size Effect on the Thermomechanical Properties of Highly Cross-Linked Epoxy Resins, YB Zhao and G Kikugawa and Y Kawagoe and K Shirasu and N Kishimoto and YX Xi and T Okabe, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 2593-2607 (2022). (DOI: 10.1021/acs.jpcb.1c10827) (abstract)
Influence of Polarizability on the Structure, Dynamic Characteristics, and Ion-Transport Mechanisms in Polymeric Ionic Liquids, ZD Zhang and E Zofchak and J Krajniak and V Ganesan, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 2583-2592 (2022). (DOI: 10.1021/acs.jpcb.1c10662) (abstract)
Polariton relaxation under vibrational strong coupling: Comparing cavity molecular dynamics simulations against Fermi's golden rule rate, TE Li and A Nitzan and JE Subotnik, JOURNAL OF CHEMICAL PHYSICS, 156, 134106 (2022). (DOI: 10.1063/5.0079784) (abstract)
Connecting dynamic pore filling mechanisms with equilibrium and out of equilibrium configurations of fluids in nanopores, ES Kikkinides and G Gkogkos and PA Monson and R Valiullin, JOURNAL OF CHEMICAL PHYSICS, 156, 134702 (2022). (DOI: 10.1063/5.0087249) (abstract)
Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials, F Grasselli, JOURNAL OF CHEMICAL PHYSICS, 156, 134705 (2022). (DOI: 10.1063/5.0087382) (abstract)
Stable interphase chemistry of textured Zn anode for rechargeable aqueous batteries, JD Wang and B Zhang and Z Cai and RM Zhan and WY Wang and L Fu and MT Wan and R Xiao and YT Ou and L Wang and JJ Jiang and ZW Seh and H Li and YM Sun, SCIENCE BULLETIN, 67, 716-724 (2022). (DOI: 10.1016/j.scib.2022.01.010) (abstract)
Theoretical modeling of toughening mechanisms in the CrMnFeCoNi high- entropy alloy at room temperature, XT Li and AG Sheinerman and H Yang and ZY Zhu, INTERNATIONAL JOURNAL OF PLASTICITY, 154, 103304 (2022). (DOI: 10.1016/j.ijplas.2022.103304) (abstract)
A combined first-principles and machine-learning investigation on the stability, electronic, optical, and mechanical properties of novel C6N7-based nanoporous carbon nitrides, B Mortazavi and F Shojaei and AV Shapeev and XY Zhuang, CARBON, 194, 230-239 (2022). (DOI: 10.1016/j.carbon.2022.03.068) (abstract)
Impact resistance of boron carbide ceramics from hypersonic and supersonic impacts: A large-scaled molecular dynamics simulation study, HC Zhang and LP Shi and XL Ma and L Yang and YS Zhong and XD He, JOURNAL OF APPLIED PHYSICS, 131, 135105 (2022). (DOI: 10.1063/5.0080252) (abstract)
Directional passive transport of nanodroplets on general axisymmetric surfaces, JW Mo and C Wang and JY Zeng and JJ Sha and ZG Li and YF Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9727-9734 (2022). (DOI: 10.1039/d1cp05905j) (abstract)
Molecular dynamics simulation for plastic deformation mechanisms of single crystal diamond during nanoindentation, QS Bai and HF Wang and YH Dou and WM Guo and SD Chen, MOLECULAR SIMULATION, 48, 991-1002 (2022). (DOI: 10.1080/08927022.2022.2060506) (abstract)
Examination of critical grain size of isotropic nanocrystalline iron through molecular dynamics analysis, SM Handrigan and S Nakhla, MOLECULAR SIMULATION, 48, 976-990 (2022). (DOI: 10.1080/08927022.2022.2059479) (abstract)
Structure and energetics of liquid water-hydroxyl layers on Pt(111), AEG Mikkelsen and HH Kristoffersen and J Schiotz and T Vegge and HA Hansen and KW Jacobsen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9885-9890 (2022). (DOI: 10.1039/d2cp00190j) (abstract)
Unsupervised topological learning for identification of atomic structures, S Becker and E Devijver and R Molinier and N Jakse, PHYSICAL REVIEW E, 105, 045304 (2022). (DOI: 10.1103/PhysRevE.105.045304) (abstract)
Collisional regime during the discharge of a two-dimensional silo, R Arevalo, PHYSICAL REVIEW E, 105, 044901 (2022). (DOI: 10.1103/PhysRevE.105.044901) (abstract)
Molecular dynamics simulation of the competitive adsorption behavior of effluent organic matters by heated aluminum oxide particles (HAOPs), YQ Ma and T Hua and TA Trinh and R Wang and JW Chew, SEPARATION AND PURIFICATION TECHNOLOGY, 292, 120961 (2022). (DOI: 10.1016/j.seppur.2022.120961) (abstract)
Transformation yield surface of nanocrystalline NiTi shape memory alloy, YQ Zhang and SY Jiang and GL Zhao and KR Guo, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 222, 107258 (2022). (DOI: 10.1016/j.ijmecsci.2022.107258) (abstract)
Exploring High Thermal Conductivity Amorphous Polymers Using Reinforcement Learning, RM Ma and HF Zhang and TF Luo, ACS APPLIED MATERIALS & INTERFACES, 14, 15587-15598 (2022). (DOI: 10.1021/acsami.1c23610) (abstract)
Fracture mechanism and temperature/size-dependent thermal conductivity in gallium selenide monolayer, TBT Tran and TH Fang and DQ Doan, VACUUM, 201, 111037 (2022). (DOI: 10.1016/j.vacuum.2022.111037) (abstract)
Contribution of atomistic study to better understand water saturation effect on mechanical behavior of rocks in triaxial, LP Zhu and WQ Shen and MC He and JF Shao, COMPUTERS AND GEOTECHNICS, 146, 104738 (2022). (DOI: 10.1016/j.compgeo.2022.104738) (abstract)
Implementations of replica-permutation and replica sub-permutation methods into LAMMPS, M Yamauchi and G La Penna and SG Itoh and H Okumura, COMPUTER PHYSICS COMMUNICATIONS, 276, 108362 (2022). (DOI: 10.1016/j.cpc.2022.108362) (abstract)
Deformation and cracking phenomena in cold sprayed 6061 Al alloy powders with nanoscale aluminum oxide films, A Navabi and M Vandadi and T Bond and V Rahneshin and J Obayemi and R Ahmed and JE Oghenevweta and V Champagne and N Rahbar and WO Soboyejo, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 841, 143036 (2022). (DOI: 10.1016/j.msea.2022.143036) (abstract)
Significance of atomic-scale defects in flexible surfaces on local solvent and ion behaviour, V Marinova and CL Freeman and JH Harding, FARADAY DISCUSSIONS, 235, 289-306 (2022). (DOI: 10.1039/d1fd00082a) (abstract)
Molecular dynamics simulation study of heat transfer across solid-fluid interfaces in a simple model system, S Schmitt and T Vo and MP Lautenschlaeger and S Stephan and H Hasse, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2022.2057364) (abstract)
Impact of collagen-like peptide (CLP) heterotrimeric triple helix design on helical thermal stability and hierarchical assembly: a coarse- grained molecular dynamics simulation study, PA Taylor and AM Kloxin and A Jayaraman, SOFT MATTER, 18, 3177-3192 (2022). (DOI: 10.1039/d2sm00087c) (abstract)
Two-step heat fusion kinetics and mechanical performance of thermoplastic interfaces, SJ Wang and JX Shi and T Shimizu and J Xu and ZP Xu, SCIENTIFIC REPORTS, 12, 5701 (2022). (DOI: 10.1038/s41598-022-09573-3) (abstract)
Facilitated dissociation of nucleoid-associated proteins from DNA in the bacterial confinement, Z Kosar and AG Attar and A Erbas, BIOPHYSICAL JOURNAL, 121, 1119-1133 (2022). (DOI: 10.1016/j.bpj.2022.03.002) (abstract)
Deep dive into machine learning density functional theory for materials science and chemistry, L Fiedler and K Shah and M Bussmann and A Cangi, PHYSICAL REVIEW MATERIALS, 6, 040301 (2022). (DOI: 10.1103/PhysRevMaterials.6.040301) (abstract)
Data-centric framework for crystal structure identification in atomistic simulations using machine learning, HW Chung and R Freitas and G Cheon and EJ Reed, PHYSICAL REVIEW MATERIALS, 6, 043801 (2022). (DOI: 10.1103/PhysRevMaterials.6.043801) (abstract)
Temperature effects on the structure and mechanical properties of vapor deposited a-SiO2, V Jambur and M Molina-Ruiz and T Dauer and D Horton- Bailey and R Vallery and D Gidley and TH Metcalf and X Liu and F Hellman and I Szlufarska, JOURNAL OF NON-CRYSTALLINE SOLIDS, 587, 121588 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121588) (abstract)
New insight on the interfacial behavior between graphene-based membranes and protonated silicon-dioxide via molecular dynamics simulations, Y Yang and J Cao, APPLIED SURFACE SCIENCE, 590, 152727 (2022). (DOI: 10.1016/j.apsusc.2022.152727) (abstract)
Hybrid machine-learning-assisted stochastic nano-indentation behaviour of twisted bilayer graphene, KK Gupta and L Roy and S Dey, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 167, 110711 (2022). (DOI: 10.1016/j.jpcs.2022.110711) (abstract)
Origin of the non-linear elastic behavior of silicate glasses, Z Zhang and S Ispas and W Kob, ACTA MATERIALIA, 231, 117855 (2022). (DOI: 10.1016/j.actamat.2022.117855) (abstract)
Using characteristic structural motifs in metallic liquids to predict glass forming ability, WP Weeks and KM Flores, INTERMETALLICS, 145, 107560 (2022). (DOI: 10.1016/j.intermet.2022.107560) (abstract)
Atomistic insights into the mixed-alkali effect in phosphosilicate glasses, A Atila and Y Ouldhnini and S Ouaskit and A Hasnaoui, PHYSICAL REVIEW B, 105, 134101 (2022). (DOI: 10.1103/PhysRevB.105.134101) (abstract)
Predicting Melt Curves of Energetic Materials Using Molecular Models, GM Tow and JP Larentzos and MS Sellers and M Lisal and JK Brennan, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100363 (2022). (DOI: 10.1002/prep.202100363) (abstract)
Atomic coordination dictates vibrational characteristics and thermal conductivity in amorphous carbon, A Giri and CJ Dionne and PE Hopkins, NPJ COMPUTATIONAL MATERIALS, 8, 55 (2022). (DOI: 10.1038/s41524-022-00741-7) (abstract)
Broken-symmetry states at half-integer band fillings in twisted bilayer graphene, S Bhowmik and B Ghawri and N Leconte and S Appalakondaiah and M Pandey and PS Mahapatra and D Lee and K Watanabe and T Taniguchi and J Jung and A Ghosh and U Chandni, NATURE PHYSICS, 18, 639-+ (2022). (DOI: 10.1038/s41567-022-01557-4) (abstract)
Hierarchical clustering analysis of hydrogen bond networks in aqueous solutions, YX Feng and HW Fang and YT Gao and K Ni, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9707-9717 (2022). (DOI: 10.1039/d2cp00099g) (abstract)
The characterization of cold welding process in CuZr metallic glasses with dissimilar alloying compositions, AM Abed and SA Jasim and MMA Lashin and MN Rodin and MZ Mahmoud and MH Ali and I Husein and MM Kadhim and AH Abdulkadhim and L Thangavelu and YF Mustafa and AH Jabbar, MATERIALS TODAY COMMUNICATIONS, 31, 103471 (2022). (DOI: 10.1016/j.mtcomm.2022.103471) (abstract)
Pore size distribution of carbon black: An approach from a coarse- grained potential, P Velez and GL Luque and DE Barraco and AA Franco and EPM Leiva, COMPUTATIONAL MATERIALS SCIENCE, 209, 111409 (2022). (DOI: 10.1016/j.commatsci.2022.111409) (abstract)
Investigating residual stress evolution in the deposition process of diamond-like carbon film through molecular dynamics, N Kametani and M Nakamura and K Yashiro and T Takaki, COMPUTATIONAL MATERIALS SCIENCE, 209, 111420 (2022). (DOI: 10.1016/j.commatsci.2022.111420) (abstract)
Thermal decomposition of core-shell structured HMX@Al nanoparticle simulated by reactive molecular dynamics, JC Ji and WH Zhu, COMPUTATIONAL MATERIALS SCIENCE, 209, 111405 (2022). (DOI: 10.1016/j.commatsci.2022.111405) (abstract)
Electric resonance-induced hydrate dissociation acceleration to extract methane gas, YX Qu and QY Meng and WY Liu and ZM Pan and WJ Fang and YD Wang and B Liu, FUEL, 321, 124014 (2022). (DOI: 10.1016/j.fuel.2022.124014) (abstract)
Strain-modulated initial oxidation of Al((1-x))Ni(x )alloy surface, YH Wu and WS Yu and SP Shen, APPLIED SURFACE SCIENCE, 592, 153294 (2022). (DOI: 10.1016/j.apsusc.2022.153294) (abstract)
Broad low-frequency phonon resonance for increased across-tube heat transport, L Qiu and FC Li and N Zhu and YH Feng and XL Zhang and XH Zhang, PHYSICAL REVIEW B, 105, 165406 (2022). (DOI: 10.1103/PhysRevB.105.165406) (abstract)
Dynamic deformation of Al under shock loading, K Zhao and Y Li and F Zhao, COMPUTATIONAL MATERIALS SCIENCE, 209, 111406 (2022). (DOI: 10.1016/j.commatsci.2022.111406) (abstract)
Melting at Mg/Al interface in Mg-Al-Mg nanolayer by molecular dynamics simulations, XQ Lv and XY Li, NANOTECHNOLOGY, 33, 145701 (2022). (DOI: 10.1088/1361-6528/ac45c1) (abstract)
Investigation on the interfacial heat transport between epoxy and the edge of amino-functionalized graphene, BC Wang and W Shao and Q Cao and Z Cui, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 191, 122850 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122850) (abstract)
Atomic understanding of the densification removal mechanism during chemical mechanical polishing of fused glass, W Liu and S Yuan and XG Guo, APPLIED SURFACE SCIENCE, 591, 153166 (2022). (DOI: 10.1016/j.apsusc.2022.153166) (abstract)
Molecular dynamics study on mechanical properties of helical graphenes/epoxy nanocomposites, CH Zhu and MG Liu and N Wei and JH Zhao, COMPUTATIONAL MATERIALS SCIENCE, 209, 111408 (2022). (DOI: 10.1016/j.commatsci.2022.111408) (abstract)
Core structure and Peierls barrier of basal edge dislocations in Ti3AlC2 MAX phase, R Hossain and H Kimizuka and Y Shiihara and S Ogata, COMPUTATIONAL MATERIALS SCIENCE, 209, 111366 (2022). (DOI: 10.1016/j.commatsci.2022.111366) (abstract)
Molecular dynamics simulations to assess the radiation resistance of different crystal orientations of diamond under neutron irradiation, TQ Liu and T Shao and FL Lyu and XJ Lai and AH Shen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 035005 (2022). (DOI: 10.1088/1361-651X/ac4c98) (abstract)
Phase Transition of n -Heptane/Ethanol Blends from Subcritical to Supercritical Conditions, RT He and P Yi and T Li and YZ Zhang and R Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 185, 122405 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122405) (abstract)
N ways to simulate short-range particle systems: Automated algorithm selection with the node-level library AutoPas, FA Gratl and S Seckler and HJ Bungartz and P Neumann, COMPUTER PHYSICS COMMUNICATIONS, 273, 108262 (2022). (DOI: 10.1016/j.cpc.2021.108262) (abstract)
Pair structure, diffusion and pressure in liquid CuZr alloys from ab initio simulations: assessing the sensitivity to the energy cutoff, S Amokrane and A Ayadim and L Levrel and N Jakse, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 035010 (2022). (DOI: 10.1088/1361-651X/ac5232) (abstract)
Atomistic simulation and interatomic potential comparison in alpha- Al2O3: lattice, surface and extended-defects properties, QQ Xu and N Salles and J Chevalier and J Amodeo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 035008 (2022). (DOI: 10.1088/1361-651X/ac4d76) (abstract)
Atomic insight into iron corrosion exposed to supercritical water environment with an improved Fe-H2O reactive force field, Y Huang and CW Hu and ZG Xiao and N Gao and QT Wang and ZX Liu and WY Hu and HQ Deng, APPLIED SURFACE SCIENCE, 580, 152300 (2022). (DOI: 10.1016/j.apsusc.2021.152300) (abstract)
Atomistic to continuum scale investigations on mechanical properties of epoxy bonded fiber reinforced polymer composite systems under hygro- thermal exposures, BS Sindu and S Sasmal, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 035012 (2022). (DOI: 10.1088/1361-651X/ac5565) (abstract)
Impact of Variations in Water Concentration on the Nanomechanical Behavior of Type I Collagen Microfibrils in Annulus Fibrosus, S Bhattacharya and DK Dubey, JOURNAL OF BIOMECHANICAL ENGINEERING- TRANSACTIONS OF THE ASME, 144, 041004 (2022). (DOI: 10.1115/1.4052563) (abstract)
The disentanglement and shear properties of amorphous polyethylene during friction: Insights from molecular dynamics simulations, T Zheng and SK Wang and L Zhou and X Li and HC Zhang, APPLIED SURFACE SCIENCE, 580, 152301 (2022). (DOI: 10.1016/j.apsusc.2021.152301) (abstract)
Influence of plasmonic metals (Ag, Cu) on overall CO2 photoreduction activity of beta-Ga2O3, N Ojha and AK Metya and S Kumar, APPLIED SURFACE SCIENCE, 580, 152315 (2022). (DOI: 10.1016/j.apsusc.2021.152315) (abstract)
Study on the Vertical Ultrasonic Vibration-Assisted Nanomachining Process on Single-Crystal Silicon, JQ Wang and YQ Geng and ZH Li and YD Yan and XC Luo and PF Fan, JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING-TRANSACTIONS OF THE ASME, 144, 041013 (2022). (DOI: 10.1115/1.4052356) (abstract)
Pressure-sensitive conversions between Cassie and Wenzel wetting states on a nanocorrugated surface, D Vanzo and A Luzar and D Bratko, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 323 (2022). (DOI: 10.1007/s00339-022-05458-4) (abstract)
Effects of functional group type and coverage on the interfacial strength and load transfer of graphene-polyethylene nanocomposites: a molecular dynamics simulation, MR Karimi and K Abrinia and KM Hamdia and SM Hashemianzadeh and M Baniassadi, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 341 (2022). (DOI: 10.1007/s00339-022-05427-x) (abstract)
Influence of compositional complexity on species diffusion behavior in high-entropy solid-solution alloys, A Seoane and D Farkas and XM Bai, JOURNAL OF MATERIALS RESEARCH, 37, 1403-1415 (2022). (DOI: 10.1557/s43578-022-00545-x) (abstract)
Plastic Softening Induced by High-Frequency Vibrations Accompanying Uniaxial Tension in Aluminum, ZY Zhao and JX Liu and A Siddiq, NANOMATERIALS, 12, 1239 (2022). (DOI: 10.3390/nano12071239) (abstract)
Quantitative Strain and Topography Mapping of 2D Materials Using Nanobeam Electron Diffraction, J Sickel and M Asbach and C Gammer and R Bratschitsch and H Kohl, MICROSCOPY AND MICROANALYSIS, 28, 701-715 (2022). (DOI: 10.1017/S1431927622000502) (abstract)
Near-Interface Defects in Graphene/H-BN In-Plane Heterostructures: Insights into the Interfacial Thermal Transport, NN Zhang and BM Zhou and DB Li and DF Qi and YL Wu and HY Zheng and B Yang, NANOMATERIALS, 12, 1044 (2022). (DOI: 10.3390/nano12071044) (abstract)
Computational diffraction reveals long-range strains, distortions and disorder in molecular dynamics simulations of irradiated single crystals, A Boulle and A Chartier and A Debelle and X Jin and JP Crocombette, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 55, 296-309 (2022). (DOI: 10.1107/S1600576722001406) (abstract)
Molecular dynamics investigation of a one-component model for the stacking motif in complex alloy structures, JW Yeh and K Tomita and Y Imanari and M Uchida, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 55, 284-288 (2022). (DOI: 10.1107/S1600576722001145) (abstract)
Comparing Microscopic and Macroscopic Dynamics in a Paradigmatic Model of Glass-Forming Molecular Liquid, G Porpora and F Rusciano and R Pastore and F Greco, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 3556 (2022). (DOI: 10.3390/ijms23073556) (abstract)
Molecular Simulation Study and Analytical Model for Oil-Water Two-Phase Fluid Transport in Shale Inorganic Nanopores, W Zhang and QH Feng and S Wang and XM Zhang and JY Zhang and XP Cao, ENERGIES, 15, 2521 (2022). (DOI: 10.3390/en15072521) (abstract)
Spherical indentation test for quasi-non-destructive characterisation of asphalt concrete, H Fadil and D Jelagin and MN Partl, MATERIALS AND STRUCTURES, 55, 102 (2022). (DOI: 10.1617/s11527-022-01945-5) (abstract)
Ultrafast rectifying counter-directional transport of proton and metal ions in metal-organic framework-based nanochannels, J Lu and HY Xu and H Yu and XY Hu and J Xia and YL Zhu and FC Wang and HA Wu and L Jiang and HT Wang, SCIENCE ADVANCES, 8, eabl5070 (2022). (DOI: 10.1126/sciadv.abl5070) (abstract)
Quantifying the Effects of Bed Roughness on Transit Time Distributions via Direct Numerical Simulations of Turbulent Hyporheic Exchange, GC Shen and JL Yuan and MS Phanikumar, WATER RESOURCES RESEARCH, 58, e2021WR030503 (2022). (DOI: 10.1029/2021WR030503) (abstract)
Stable Two-dimensional Nanoconfined Ionic Liquids with Highly Efficient Ionic Conductivity, MY Dong and KY Zhang and XY Wan and SL Wang and SK Fan and ZZ Ye and YQ Wang and YG Yan and XS Peng, SMALL, 18, 2108026 (2022). (DOI: 10.1002/smll.202108026) (abstract)
A Computational Procedure for Atomistic Modelling of Polyphosphazenes towards Better Capturing Molecular-Level Structuring and Thermo- Mechanical Properties, K Chen and B Demir, POLYMERS, 14, 1451 (2022). (DOI: 10.3390/polym14071451) (abstract)
Phase Transformation in TiNi Nano-Wafers for Nanomechanical Devices with Shape Memory Effect, A Kartsev and PV Lega and AP Orlov and AI Pavlov and S von Gratowski and VV Koledov and AS Ilin, NANOMATERIALS, 12, 1107 (2022). (DOI: 10.3390/nano12071107) (abstract)
Relaxation Dynamics in the Energy Landscape of Glass-Forming Liquids, Y Nishikawa and M Ozawa and A Ikeda and P Chaudhuri and L Berthier, PHYSICAL REVIEW X, 12, 021001 (2022). (DOI: 10.1103/PhysRevX.12.021001) (abstract)
Charge-induced proton penetration across two-dimensional clay materials, L Shi and YS Gao and ZX Ying and A Xu and YH Cheng, NANOSCALE, 14, 6518-6525 (2022). (DOI: 10.1039/d2nr00262k) (abstract)
Implementation of residue-level coarse-grained models in GENESIS for large-scale molecular dynamics simulations, C Tan and JW Jung and C Kobayashi and DU La Torre and S Takada and Y Sugita, PLOS COMPUTATIONAL BIOLOGY, 18, e1009578 (2022). (DOI: 10.1371/journal.pcbi.1009578) (abstract)
Imidazolium-Type Anion Exchange Membranes for Improved Organic Acid Transport and Permselectivity in Electrodialysis, ML Jordan and T Kulkarni and DI Senadheera and R Kumar and YJ Lin and CG Arges, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 043511 (2022). (DOI: 10.1149/1945-7111/ac6448) (abstract)
Effect of Temperature and Strain Rate Variation on Tensile Properties of a Defective Nanocrystalline Copper-Tantalum Alloy, MK Gupta and RP Mahapatra and V Panwar, JOURNAL OF SCIENTIFIC & INDUSTRIAL RESEARCH, 81, 358-366 (2022). (abstract)
A Framework for Comparing Multi-Objective Optimization Approaches for a Stormwater Drainage Pumping System to Reduce Energy Consumption and Maintenance Costs, MM Wang and S Zheng and C Sweetapple, WATER, 14, 1248 (2022). (DOI: 10.3390/w14081248) (abstract)
Formation of cellular close-ended tunneling nanotubes through mechanical deformation, M Chang and OC Lee and G Bu and J Oh and NO Yunn and SH Ryu and HB Kwon and AB Kolomeisky and SH Shim and J Doh and JH Jeon and JB Lee, SCIENCE ADVANCES, 8, eabj3995 (2022). (DOI: 10.1126/sciadv.abj3995) (abstract)
Molecular Dynamics Simulation and Cryo-Electron Microscopy Investigation of AOT Surfactant Structure at the Hydrated Mica Surface, DM Long and JA Greathouse and GP Xu and KL Jungjohann, MINERALS, 12, 479 (2022). (DOI: 10.3390/min12040479) (abstract)
Atomistic Insights into the Competition between Damage and Dynamic Recrystallization Stimulated by the Precipitate Mg17Al12 in Magnesium Alloys, Y Tang and C Xie and JB Chen and XF Wang, METALS, 12, 633 (2022). (DOI: 10.3390/met12040633) (abstract)
Cluster Hardening Effects on Twinning in Mg-Zn-Ca Alloys, RX Liu and J Wang and LY Wang and XQ Zeng and ZH Jin, METALS, 12, 693 (2022). (DOI: 10.3390/met12040693) (abstract)
Molecular Dynamics Study of Phosphorus Migration in Sigma 3(111) and Sigma 5(0-13) Grain Boundaries of alpha-Iron, K Ebihara and T Suzudo, METALS, 12, 662 (2022). (DOI: 10.3390/met12040662) (abstract)
Study on Phonon Localization in Silicon Film by Molecular Dynamics, J Zhang and HC Zhang and Q Wang and WB Sun and D Zhang, COATINGS, 12, 422 (2022). (DOI: 10.3390/coatings12040422) (abstract)
Comparison of Vibration-Assisted Scratch Characteristics of SiC Polytypes (3C-, 4H-and 6H-SiC), WQ Lin and ZW Hu and Y Chen and YQ Zhang and YQ Yu and XP Xu and J Zhang, MICROMACHINES, 13, 640 (2022). (DOI: 10.3390/mi13040640) (abstract)
The Dislocation- and Cracking-Mediated Deformation of Single Asperity GaAs during Plowing Using Molecular Dynamics Simulation, BZ Li and JY Li and WG Fan and T Xuan and JH Xu, MICROMACHINES, 13, 502 (2022). (DOI: 10.3390/mi13040502) (abstract)
The Contribution of Various Plasticity Mechanisms to the Deformation Behavior of Gradient Nanograined FeNi Alloy, AV Korchuganov and KP Zolnikov and DS Kryzhevich, METALS, 12, 573 (2022). (DOI: 10.3390/met12040573) (abstract)
Optimization of Monolayer MoS2 with Prescribed Mechanical Properties, W Kus and MJ Akhter and T Burczynski, MATERIALS, 15, 2812 (2022). (DOI: 10.3390/ma15082812) (abstract)
Grain boundary segregation induced strong UHTCs at elevated temperatures: A universal mechanism from conventional UHTCs to high entropy UHTCs, FZ Dai and B Wen and YJ Sun and YX Ren and HM Xiang and YC Zhou, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 123, 26-33 (2022). (DOI: 10.1016/j.jmst.2021.12.074) (abstract)
The study of polydimethylsiloxane nanocone distortion in the demolding process using molecular dynamics method, AHA Manap and L Shamsuddin and K Mohamed, AIP ADVANCES, 12, 045011 (2022). (DOI: 10.1063/5.0078072) (abstract)
Reactive molecular dynamics simulations of thermal and shear-driven oligomerization, FH Bhuiyan and SH Kim and A Martini, APPLIED SURFACE SCIENCE, 591, 153209 (2022). (DOI: 10.1016/j.apsusc.2022.153209) (abstract)
Effects of grain size and protrusion height on the surface integrity generation in the nanogrinding of 6H-SiC, ZH Wu and LC Zhang and SY Yang and CH Wu, TRIBOLOGY INTERNATIONAL, 171, 107563 (2022). (DOI: 10.1016/j.triboint.2022.107563) (abstract)
Modeling swelling effects during coffee extraction with smoothed particle hydrodynamics, CJ Mo and L Navarini and FS Liverani and M Ellero, PHYSICS OF FLUIDS, 34, 043104 (2022). (DOI: 10.1063/5.0086897) (abstract)
Study of Hypervelocity Impingement for Cu Nanoparticles on CuCr Alloy Target Electrodes in Initiating Vacuum Breakdown, YY Zhang and H Yu and FP Deng and XJ Qian and CL Lang, IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION, 29, 559-566 (2022). (DOI: 10.1109/TDEI.2022.3163787) (abstract)
Atomistic Modeling of the Structural and Dynamic Properties of Aqueous NaCl and Na2SO4 Solutions in the Interlayer Space of Ettringite, EV Tararushkin and VV Pisarev and AG Kalinichev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 818-823 (2022). (DOI: 10.1134/S0036024422040318) (abstract)
Atomistic Computer Modeling of Hydrocalumite As an Adsorbent for Radioactive Anions from Aqueous Solutions, AA Glushak and EV Tararushkin and AG Kalinichev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 748-750 (2022). (DOI: 10.1134/S0036024422040094) (abstract)
Chemical reaction of Ni/Al interface associated with perturbation growth under shock compression, YF Xie and JL Shao and R Liu and PW Chen, PHYSICS OF FLUIDS, 34, 044111 (2022). (DOI: 10.1063/5.0089368) (abstract)
Direct simulation of blood flow with heterogeneous cell suspensions in a patient-specific capillary network, K Ostalowski and JF Tan, PHYSICS OF FLUIDS, 34, 041912 (2022). (DOI: 10.1063/5.0088342) (abstract)
Enhanced electroactive beta-phase formation in electrospun poly (vinylidene fluoride-co-hexafluoropropylene) nanowires with gold nanoparticles, X Zhou and T Suo, ACTA MECHANICA SINICA, 38, 122015 (2022). (DOI: 10.1007/s10409-022-09036-x) (abstract)
On the snap-through time of a nanoscale elastic strip, ZY Zhao and JX Liu and AK Soh and C Tang, ACTA MECHANICA SINICA, 38, 121219 (2022). (DOI: 10.1007/s10409-022-09010-x) (abstract)
Molecular Dynamics Simulation of Compression of Nanocrystalline Magnesium Under Different Conditions, QH Yang and C Xue and ZB Chu and YG Li and LF Ma, RARE METAL MATERIALS AND ENGINEERING, 51, 1293-1303 (2022). (abstract)
Impacts of inorganic salts ions on the polar components desorption efficiency from tight sandstone: A molecular dynamics simulation and QCM-D study, S Wang and J Wang and HQ Liu and HQ Zhang and FN Liu and RO Erik, PETROLEUM SCIENCE, 19, 900-915 (2022). (DOI: 10.1016/j.petsci.2021.10.030) (abstract)
Coarse-Grained Modeling and Mechanical Behaviors of Actin-Spectrin- Microtubule Complex in Axonal Cytoskeleton, YZ Wang and X Wei and B Gong and Y Lin and J Qian, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 14, 2250022 (2022). (DOI: 10.1142/S1758825122500223) (abstract)
Molecular Modeling is an Enabling Approach to Complement and Enhance Channelopathy Research, MT Zimmermann, COMPREHENSIVE PHYSIOLOGY, 12, 3141-3166 (2022). (DOI: 10.1002/cphy.c190047) (abstract)
Generative design, manufacturing, and molecular modeling of 3D architected materials based on natural language input, YC Hsu and ZZ Yang and MJ Buehler, APL MATERIALS, 10, 041107 (2022). (DOI: 10.1063/5.0082338) (abstract)
Material removal mechanism and deformation characteristics of GaN surface at the nanoscale, VT Nguyen and TH Fang, MICRO AND NANOSTRUCTURES, 164, 107159 (2022). (DOI: 10.1016/j.spmi.2022.107159) (abstract)
Granular mixtures discharging through a silo with lateral orifice, VKR Anyam and KA Reddy, PHYSICS OF FLUIDS, 34, 043319 (2022). (DOI: 10.1063/5.0086936) (abstract)
Heterogeneous relational message passing networks for molecular dynamics simulations, Z Wang and C Wang and SB Zhao and Y Xu and SG Hao and CY Hsieh and BL Gu and WH Duan, NPJ COMPUTATIONAL MATERIALS, 8, 53 (2022). (DOI: 10.1038/s41524-022-00739-1) (abstract)
Double helical pi-aggregate nanoarchitectonics for amplified circularly polarized luminescence, Y Wang and DA Niu and GH Ouyang and MH Liu, NATURE COMMUNICATIONS, 13, 1710 (2022). (DOI: 10.1038/s41467-022-29396-0) (abstract)
The fate of bulk nanobubbles under gas dissolution, HG Zhang and S Chen and ZJ Guo and XR Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9685-9694 (2022). (DOI: 10.1039/d2cp00283c) (abstract)
Mixed metal node effect in zeolitic imidazolate frameworks, RSK Madsen and M Stepniewska and YJ Yang and A Qiao and WMW Winters and C Zhou and J Konig and JC Mauro and YZ Yue, RSC ADVANCES, 12, 10815-10824 (2022). (DOI: 10.1039/d2ra00744d) (abstract)
Many-Body Neural Network-Based Force Field for Structure-Based Coarse- Graining of Water, A Moradzadeh and NR Aluru, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 2031-2041 (2022). (DOI: 10.1021/acs.jpca.1c09786) (abstract)
Collective Variables for Free Energy Surface Tailoring: Understanding and Modifying Functionality in Systems Dominated by Rare Events, D Mendels and JJ de Pablo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 2830-2837 (2022). (DOI: 10.1021/acs.jpclett.2c00317) (abstract)
Defect-Engineered Thermal Transport in Wrinkled Graphene: A Comprehensive Molecular Dynamics Study, HS Qin and Y Chen and YF Wu and MQ Li and YL Liu and QX Pei, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 5759-5766 (2022). (DOI: 10.1021/acs.jpcc.2c00324) (abstract)
Unveiling the Bonding Nature of C-3 Intermediates in the CO2 Reduction Reaction through the Oxygen-Deficient Cu2O(110) Surface-A DFT Study, CC Chang and MS Ku and WH Lien and SF Hung, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 5502-5512 (2022). (DOI: 10.1021/acs.jpcc.1c08989) (abstract)
Molecular Dynamics Study of Optically Controlled Phase Change Materials, Y Wang and SM Wang and J Shi and ZQ Chen and LS Sheng and TT Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 5443-5456 (2022). (DOI: 10.1021/acs.jpcc.1c10726) (abstract)
Atomistic simulation on the generation of defects in Cu/SiC composites during cooling, YN Xiong and WY Hu and Y Shu and X Luo and ZB Zhang and JZ He and CC Yin and KH Zheng, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 123, 1-12 (2022). (DOI: 10.1016/j.jmst.2021.10.058) (abstract)
Nano-projectiles impact on graphene/SiC laminates, H Tian and B Zhang, APPLIED SURFACE SCIENCE, 591, 153113 (2022). (DOI: 10.1016/j.apsusc.2022.153113) (abstract)
Probing grain boundary dependence of damage evolution under shock loading in a variety of FCC metals, S Chandra and MK Samal and VM Chavan, PHYSICS LETTERS A, 436, 128091 (2022). (DOI: 10.1016/j.physleta.2022.128091) (abstract)
Nitrogen incorporation in graphene nanowalls via plasma processes: Experiments and simulations, A Jagodar and J Berndt and T Strunskus and T Lecas and E Kovacevic and P Brault and E von Wahl, APPLIED SURFACE SCIENCE, 591, 153165 (2022). (DOI: 10.1016/j.apsusc.2022.153165) (abstract)
Invariant surface elastic properties in FCC metals and their correlation to bulk properties revealed by machine learning methods, XL Chen and R Dingreville and T Richeton and S Berbenni, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 163, 104852 (2022). (DOI: 10.1016/j.jmps.2022.104852) (abstract)
Molecular modeling of chemical admixtures; opportunities and challenges, AK Mohamed and SA Weckwerth and RK Mishra and H Heinz and RJ Flatt, CEMENT AND CONCRETE RESEARCH, 156, 106783 (2022). (DOI: 10.1016/j.cemconres.2022.106783) (abstract)
Surface reconstruction of oxidized platinum nanoparticles using classical molecular dynamics simulations, R Slapikas and I Dabo and SB Sinnott, COMPUTATIONAL MATERIALS SCIENCE, 209, 111364 (2022). (DOI: 10.1016/j.commatsci.2022.111364) (abstract)
Development of a force field for modeling lithium borosilicate glasses, S Urata and T Miyajima and N Kayaba and L Deng and JC Du, INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE, 13, 444-456 (2022). (DOI: 10.1111/ijag.16570) (abstract)
Indentation of graphene nano-bubbles, F Faraji and M Neek-Amal and EC Neyts and FM Peeters, NANOSCALE, 14, 5876-5883 (2022). (DOI: 10.1039/d2nr01207c) (abstract)
Reentrant transitions in a mixture of small and big particles interacting via soft repulsive potential, I Azizi and AY Grosberg and Y Rabin, PHYSICAL REVIEW E, 105, L032604 (2022). (DOI: 10.1103/PhysRevE.105.L032604) (abstract)
Critical peeling of tethered nanoribbons, A Silva and E Tosatti and A Vanossi, NANOSCALE, 14, 6384-6391 (2022). (DOI: 10.1039/d2nr00214k) (abstract)
Stochastic core-shell (SCS) approximation for accelerated atomistic modeling of irradiation-induced damage in materials, E Torres and C Maxwell and TP Kaloni, COMPUTATIONAL MATERIALS SCIENCE, 209, 111337 (2022). (DOI: 10.1016/j.commatsci.2022.111337) (abstract)
The investigation of surface corrosion of Fe3C in H2SO4 solution and the role of thiophene as an inhibitor by ReaxFF molecular dynamics, N Farzi and MH Hydarifar and ME Izadi, MATERIALS CHEMISTRY AND PHYSICS, 283, 125984 (2022). (DOI: 10.1016/j.matchemphys.2022.125984) (abstract)
Element segregation and thermal stability of Ni-Rh nanoparticles, YS Xu and G Wang and P Qian and YJ Su, JOURNAL OF SOLID STATE CHEMISTRY, 311, 123096 (2022). (DOI: 10.1016/j.jssc.2022.123096) (abstract)
Investigation of the thermal properties of Cu-Ag core-shell nanowires using molecular dynamics simulation, J Sarkar and S Ganguly, PHYSICA B-CONDENSED MATTER, 636, 413876 (2022). (DOI: 10.1016/j.physb.2022.413876) (abstract)
Rational design of electrolytes operating at low temperatures: Does the co-solvent with a lower melting point correspond to better performance?, XH Deng and S Zhang and C Chen and QH Lan and GZ Yang and TT Feng and HP Zhou and HY Wang and ZQ Xu and MQ Wu, ELECTROCHIMICA ACTA, 415, 140268 (2022). (DOI: 10.1016/j.electacta.2022.140268) (abstract)
Accurate tight-binding model for twisted bilayer graphene describes topological flat bands without geometric relaxation, S Pathak and T Rakib and R Hou and A Nevidomskyy and E Ertekin and HT Johnson and LK Wagner, PHYSICAL REVIEW B, 105, 115141 (2022). (DOI: 10.1103/PhysRevB.105.115141) (abstract)
Study of interfacial properties of water plus methane plus oil three- phase systems by a simple molecular simulation protocol, YF Yang and MFAC Ruslan and SY Sun, JOURNAL OF MOLECULAR LIQUIDS, 356, 118951 (2022). (DOI: 10.1016/j.molliq.2022.118951) (abstract)
Investigation on the local structure and properties of molten Li2CO3-K2CO3 binary salts by machine learning potentials, TX Feng and B Yang and GM Lu, JOURNAL OF MOLECULAR LIQUIDS, 356, 118979 (2022). (DOI: 10.1016/j.molliq.2022.118979) (abstract)
Molecular dynamics simulation of nano-crack formation in asphalt binder with different SARA fractions, W Sun and H Wang, MOLECULAR SIMULATION, 48, 789-800 (2022). (DOI: 10.1080/08927022.2022.2055011) (abstract)
A Molecular Analysis of Critical Factors for Interface and Size Effects on Heat Conduction in Nanoconfined Water Film, L Jin and LP Zhou and XZ Du, JOURNAL OF THERMAL SCIENCE, 31, 1155-1166 (2022). (DOI: 10.1007/s11630-022-1600-2) (abstract)
Analysis of Stiction in Nanoelectromechanical Systems Using Molecular Dynamics Simulations and Continuum Theory, RC Batra and A Sircar, JOURNAL OF ELASTICITY, 151, 143-157 (2022). (DOI: 10.1007/s10659-022-09887-3) (abstract)
Atomic insights into combustion mechanism of nano-aluminum hydride, Y Zhao and DX Ma and Z Mei and FQ Zhao and SY Xu and XH Ju, INTERNATIONAL JOURNAL OF ENERGY RESEARCH, 46, 11079-11091 (2022). (DOI: 10.1002/er.7910) (abstract)
Polymer physics reveals a combinatorial code linking 3D chromatin architecture to 1D chromatin states, A Esposito and S Bianco and AM Chiariello and A Abraham and L Fiorillo and M Conte and R Campanile and M Nicodemi, CELL REPORTS, 38, 110601 (2022). (DOI: 10.1016/j.celrep.2022.110601) (abstract)
Insights on low cycle fatigue crack formation and propagation mechanism: A microstructurally-sensitive modeling, K Song and KM Wang and LB Zhang and L Zhao and LY Xu and YD Han and KD Hao, INTERNATIONAL JOURNAL OF PLASTICITY, 154, 103295 (2022). (DOI: 10.1016/j.ijplas.2022.103295) (abstract)
Study of deformation mechanism of structural anisotropy in 4H-SiC film by nanoindentation, LH Xue and G Feng and G Wu and F Dong and K Liang and R Li and SZ Wang and S Liu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 146, 106671 (2022). (DOI: 10.1016/j.mssp.2022.106671) (abstract)
Interface mechanics of 2D materials on metal substrates, M Surana and T Ahmed and NC Admal, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 163 (2022). (DOI: 10.1016/j.jmps.2022.104831) (abstract)
The nucleation mechanism of martensite and its interaction with dislocation dipoles in dual-phase high-entropy alloys, P Wang and ZC Song and YC Lin and QQ Li and HT Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 909, 164685 (2022). (DOI: 10.1016/j.jallcom.2022.164685) (abstract)
Molecular Investigation of the Actuation of Electrowetted Nanodroplets, S Pathak and M Chakraborty and S DasGupta, LANGMUIR, 38, 3656-3665 (2022). (DOI: 10.1021/acs.langmuir.1c03037) (abstract)
Interfacial Assembly of Anisotropic Core-Shell and Hollow Microgels, AC Nickel and AA Rudov and II Potemkin and JJ Crassous and W Richtering, LANGMUIR, 38, 4351-4363 (2022). (DOI: 10.1021/acs.langmuir.2c00093) (abstract)
Synthesis, experimental testing and multi-scale modelling of graphene foam/epoxy composite, S Khosravani and MH Sadr and E Carrera and A Pagani, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2022). (DOI: 10.1080/15376494.2022.2055242) (abstract)
Tritium segregation to vacancy-type basal dislocation loops in a-Zr from molecular dynamics simulations, R Skelton and C Nowak and XW Zhou and RA Karnesky, JOURNAL OF APPLIED PHYSICS, 131, 125103 (2022). (DOI: 10.1063/5.0078048) (abstract)
New design concept for stable alpha-silicon nitride based on the initial oxidation evolution at the atomic and molecular levels, CY Guo and EH Wang and Z Fang and YP Zheng and T Yang and ZJ He and XM Hou, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 122, 156-164 (2022). (DOI: 10.1016/j.jmst.2022.01.016) (abstract)
DLPGEN: Preparing Molecular Dynamics Simulations with Support for Polarizable Force Fields, CES Bernardes, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 1471-1478 (2022). (DOI: 10.1021/acs.jcim.1c01431) (abstract)
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes, J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 209, 111367 (2022). (DOI: 10.1016/j.commatsci.2022.111367) (abstract)
An atomistic simulation study of rapid solidification kinetics and crystal defects in dilute Al-Cu alloys, M Haapalehto and T Pinomaa and L Wang and A Laukkanen, COMPUTATIONAL MATERIALS SCIENCE, 209, 111356 (2022). (DOI: 10.1016/j.commatsci.2022.111356) (abstract)
Numerical investigation of effects of particle properties on nucleation process in a sulfuric acid-water vapor mixture: Homogeneous versus heterogeneous, XH Wu and ZZ Tang and SH Lyu and Q Song and YY Duan and Z Yang, CHEMICAL PHYSICS LETTERS, 797, 139582 (2022). (DOI: 10.1016/j.cplett.2022.139582) (abstract)
Shear banding instability in multicomponent metallic glasses: Interplay of composition and short-range order, K Karimi and A Esfandiarpour and R Alvarez-Donado and MJ Alava and S Papanikolaou, PHYSICAL REVIEW B, 105, 094117 (2022). (DOI: 10.1103/PhysRevB.105.094117) (abstract)
Distance-dependent resonance energy transfer in alkyl-terminated Si nanocrystal solids, ZH Li and ZL Robinson and P Elvati and A Violi and UR Kortshagen, JOURNAL OF CHEMICAL PHYSICS, 156, 124705 (2022). (DOI: 10.1063/5.0079571) (abstract)
On the determination of Lennard-Jones parameters for polyatomic molecules, HR Mo and XQ You and KH Luo and SH Robertson, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10147-10159 (2022). (DOI: 10.1039/d2cp00065b) (abstract)
Post irradiated microstructure and mechanical properties of pure V, N Gayathri and P Mukherjee and S Mandal and A Sarkar and U Saha and S Dey and A Dutta and TK Roy and S Neogy, JOURNAL OF NUCLEAR MATERIALS, 564, 153648 (2022). (DOI: 10.1016/j.jnucmat.2022.153648) (abstract)
Deformation mechanisms of Al thin films: In-situ TEM and molecular dynamics study, L Bajtosova and B Krivska and R Kralik and J Vesely and J Hanus and P Harcuba and J Fikar and A Yadav and M Cieslar, SCRIPTA MATERIALIA, 215, 114688 (2022). (DOI: 10.1016/j.scriptamat.2022.114688) (abstract)
Preparation and properties of a novel poly(lactic-acid)-based thermoplastic vulcanizate from both experiments and simulations, X Li and HL Kang and QL Luo and JX Shen, RSC ADVANCES, 12, 9534-9542 (2022). (DOI: 10.1039/d2ra00286h) (abstract)
Molecular dynamics simulations of the initial oxidation process on ferritic Fe-Cr alloy surfaces, YS Zhang and BS Chu and HL Yu and K Li and WH Wang and W Yang, RSC ADVANCES, 12, 9501-9511 (2022). (DOI: 10.1039/d1ra09329k) (abstract)
How atoms of polycrystalline Nb20.6Mo21.7Ta15.6W21.1V21.0 refractory high-entropy alloys rearrange during the melting process, SP Ju and CC Li and HT Shih, SCIENTIFIC REPORTS, 12, 5183 (2022). (DOI: 10.1038/s41598-022-09203-y) (abstract)
Atomistic simulation of the effect of radiation-induced point defects on uniaxial tension behavior of single-crystal alpha-Fe containing low carbon in solution, SM Zamzamian and SAH Feghhi and M Samadfam, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 391 (2022). (DOI: 10.1140/epjp/s13360-022-02608-8) (abstract)
Self-assembly of nanocrystals into strongly electronically coupled all- inorganic supercrystals, I Coropceanu and EM Janke and J Portner and D Haubold and TD Nguyen and A Das and CPN Tanner and JK Utterback and SW Teitelbaum and MH Hudson and NA Sarma and AM Hinkle and CJ Tassone and A Eychmuller and DT Limmer and MO de la Cruz and NS Ginsberg and DV Talapin, SCIENCE, 375, 1422-+ (2022). (DOI: 10.1126/science.abm6753) (abstract)
Simultaneous Detection of Mixed-Gas Components by Ionic-Gel Sensors with Multiple Electrodes, T Tanaka and Y Hamanaka and T Kato and K Uchida, ACS SENSORS, 7, 716-721 (2022). (DOI: 10.1021/acssensors.1c02721) (abstract)
Sliding dynamics of ring on a fixed rod-like block copolymer in rotaxane: Molecular dynamics simulations vs Lifson-Jackson formula, K Li and JX Wu and FC Guo and YX Wang and D Zhang and LX Zhang, POLYMER, 246, 124773 (2022). (DOI: 10.1016/j.polymer.2022.124773) (abstract)
Molecular dynamics study of fracture and plastic deformation of Cu/Cu64Zr36 crystalline/amorphous composites with a pre-existing void, WP Wu and ZF Peng and D Sopu and J Eckert, JOURNAL OF NON-CRYSTALLINE SOLIDS, 586, 121556 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121556) (abstract)
Dual-Force Zone Nonequilibrium Molecular Dynamics Simulations on Nanoporous Metal-Organic Framework Membranes for Separation of H-2/CH4 Mixtures, FX Wang and AT Sose and SK Singh and SA Deshmukh, ACS APPLIED NANO MATERIALS, 5, 4048-4061 (2022). (DOI: 10.1021/acsanm.2c00024) (abstract)
Entropy driving highly selective CO2 separation in nanoconfined ionic liquids, CL Wang and YL Wang and J Liu and M Wang and ZD Gan and HY He, CHEMICAL ENGINEERING JOURNAL, 440, 135918 (2022). (DOI: 10.1016/j.cej.2022.135918) (abstract)
Effect of Grain Structure on the Failure Mechanism of Cu/Cu3Sn Investigated Via Molecular Dynamic Simulations, JC Zhang and ZT Jiang and YX Zhang, FRONTIERS IN MATERIALS, 9, 860708 (2022). (DOI: 10.3389/fmats.2022.860708) (abstract)
The role of diffusion in the nucleation of calcium carbonate, XY Dou and HY Huang and YS Han, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 43, 275-281 (2022). (DOI: 10.1016/j.cjche.2021.03.039) (abstract)
Improving fatigue performance of metallic glasses with crystalline metal coating revealed by atomistic simulations, L Zhao and D Ouyang and YL Wang and KC Chan, JOURNAL OF NON-CRYSTALLINE SOLIDS, 586, 121559 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121559) (abstract)
Crystallization insights revealed by simulation solidification study of Fe63Ni33Co4 alloy melt at subcritical cooling rate, YX Luo and Z Tian and Q Zheng and L Hu and KJ Dong, JOURNAL OF NON-CRYSTALLINE SOLIDS, 586, 121557 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121557) (abstract)
Nanotwin assisted reversible formation of low angle grain boundary upon reciprocating shear load, S Li and NJ Chen and A Rohatgi and YL Li and CA Powell and S Mathaudhu and A Devaraj and SY Hu and CM Wang, ACTA MATERIALIA, 230, 117850 (2022). (DOI: 10.1016/j.actamat.2022.117850) (abstract)
Surface wettability effect on heat transfer across solid-water interfaces, BH Xi and T Zhao and QW Gao and ZX Wei and SL Zhao, CHEMICAL ENGINEERING SCIENCE, 254, 117618 (2022). (DOI: 10.1016/j.ces.2022.117618) (abstract)
Sr-doped urchin-like NiCo hydroxide and Sr-doped flower-like NiCo hydroxide@O-doped layered porous carbon for high-performance asymmetric supercapacitors with gel electrolyte, MM Wang and KH Han and JH Qi and ZC Teng and JG Zhang, JOURNAL OF CLEANER PRODUCTION, 349, 131161 (2022). (DOI: 10.1016/j.jclepro.2022.131161) (abstract)
Nanoindentation in alumina coated Al: Molecular dynamics simulations and experiments, HT Luu and S Raumel and F Dencker and M Wurz and N Merkert, SURFACE & COATINGS TECHNOLOGY, 437, 128342 (2022). (DOI: 10.1016/j.surfcoat.2022.128342) (abstract)
A review of atomic layer deposition modelling and simulation methodologies: Density functional theory and molecular dynamics, D Sibanda and ST Oyinbo and TC Jen, NANOTECHNOLOGY REVIEWS, 11, 1332-1363 (2022). (DOI: 10.1515/ntrev-2022-0084) (abstract)
Prediction of the structure and mechanical properties of polycaprolactone-silica nanocomposites and the interphase region by molecular dynamics simulations: the effect of PEGylation, CS Ezquerro and JMG Aznar and M Laspalas, SOFT MATTER, 18, 2800-2813 (2022). (DOI: 10.1039/d1sm01794b) (abstract)
Molecular dynamics simulation of carbon nanotubes diffusion in water, A Belkin and V Rudyak and S Krasnolutskii, MOLECULAR SIMULATION, 48, 752-759 (2022). (DOI: 10.1080/08927022.2022.2053119) (abstract)
Reverse Transformation in 110-Oriented Face-Centered-Cubic Single Crystals Studied by Atomic Simulations, HF Zhang and HL Yan and F Fang and N Jia, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 35, 1631-1640 (2022). (DOI: 10.1007/s40195-022-01397-4) (abstract)
Li2CO3/LiF-Rich Heterostructured Solid Electrolyte Interphase with Superior Lithiophilic and Li+-Transferred Characteristics via Adjusting Electrolyte Additives, DX Wu and J He and JD Liu and MG Wu and SA Qi and HP Wang and JD Huang and F Li and DL Tang and JM Ma, ADVANCED ENERGY MATERIALS, 12, 2200337 (2022). (DOI: 10.1002/aenm.202200337) (abstract)
Local surface crystal structure fluctuation on Li, Na and Mg metal anodes, IT Roe and SK Schnell, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2022.2053217) (abstract)
Bottom-up coarse-grain modeling of nanoscale shear bands in shocked alpha-RDX, S Izvekov and JP Larentzos and JK Brennan and BM Rice, JOURNAL OF MATERIALS SCIENCE, 57, 10627-10648 (2022). (DOI: 10.1007/s10853-022-07069-z) (abstract)
The structure of a core-softened system in a narrow slit pore, YD Fomin and AB Teslyuk, PHYSICS AND CHEMISTRY OF LIQUIDS, 60, 809-826 (2022). (DOI: 10.1080/00319104.2022.2053973) (abstract)
Unveiling RCOR1 as a rheostat at transcriptionally permissive chromatin, C Rivera and HG Lee and A Lappala and DN Wang and V Noches and M Olivares-Costa and M Sjoberg-Herrera and JT Lee and ME Andres, NATURE COMMUNICATIONS, 13, 1550 (2022). (DOI: 10.1038/s41467-022-29261-0) (abstract)
How sodium chloride extends lifetime of bulk nanobubbles in water, MY Feng and XT Ma and ZY Zhang and KH Luo and C Sun and XF Xu, SOFT MATTER, 18, 2968-2978 (2022). (DOI: 10.1039/d2sm00181k) (abstract)
Nanoindentation of nanoporous tungsten: A molecular dynamics approach, FJ Valencia and R Ortega and RI Gonzalez and EM Bringa and M Kiwi and CJ Ruestes, COMPUTATIONAL MATERIALS SCIENCE, 209, 111336 (2022). (DOI: 10.1016/j.commatsci.2022.111336) (abstract)
Tensile characteristics of boron nanotubes by using reactive molecular dynamics simulations, E Caliskan and M Kirca, COMPUTATIONAL MATERIALS SCIENCE, 209, 111368 (2022). (DOI: 10.1016/j.commatsci.2022.111368) (abstract)
Energetically favorable dislocation/nanobubble bypass mechanism in irradiation conditions, WR Jian and SZ Xu and YQ Su and IJ Beyerlein, ACTA MATERIALIA, 230, 117849 (2022). (DOI: 10.1016/j.actamat.2022.117849) (abstract)
Subnanometer Topological Tuning of the Liquid Intrusion/Extrusion Characteristics of Hydrophobic Micropores, YG Bushuev and Y Grosu and MA Chorazewski and S Meloni, NANO LETTERS, 22, 2164-2169 (2022). (DOI: 10.1021/acs.nanolett.1c02140) (abstract)
Sequential and simultaneous ion transfer into carbon nanopores during charge-discharge cycles in electrical double layer capacitors, H Takamatsu and MS Khan and T Araki and C Urita and K Urita and T Ohba, SUSTAINABLE ENERGY & FUELS, 6, 2001-2009 (2022). (DOI: 10.1039/d1se01975a) (abstract)
Homogeneous Dislocation Nucleation in Molecular Crystal Cyclotetramethylene-Tetranitramine (beta-HMX), ZC Zhang and CR Picu, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100381 (2022). (DOI: 10.1002/prep.202100381) (abstract)
Machine-Learning a Solution for Reactive Atomistic Simulations of Energetic Materials, RK Lindsey and CH Pham and N Goldman and S Bastea and LE Fried, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202200001 (2022). (DOI: 10.1002/prep.202200001) (abstract)
Molecular dynamics study of anisotropic shock responses in oriented alpha-quartz single crystal, HD Zhang and MK Shukla and S Larson and AM Rajendran and S Jiang, JOURNAL OF MATERIALS SCIENCE, 57, 6688-6705 (2022). (DOI: 10.1007/s10853-022-07076-0) (abstract)
Emergent conformational properties of end-tailored transversely propelling polymers, KR Prathyusha and F Ziebert and R Golestanian, SOFT MATTER, 18, 2928-2935 (2022). (DOI: 10.1039/d2sm00237j) (abstract)
Adsorption of CTAB on Sapphire-cat High pH: Surface and ZetaPotential Measurements Combined with Sum-Frequency andSecond-Harmonic Generation, A Abdelmonem and YC Zhang and B Braunschweig and D Glikman and A Rumpel and W Peukert and T Begovic and XD Liu and J Lutzenkirchen, LANGMUIR, 38, 3380-3391 (2022). (DOI: 10.1021/acs.langmuir.1c03069) (abstract)
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Atypical adsorption of polycarboxylate superplasticizers on calcium silicate hydrate surface: Converting interaction by solvent effects, DS Hou and X Ji and P Wang and J Zhang and MH Wang, CONSTRUCTION AND BUILDING MATERIALS, 330, 127160 (2022). (DOI: 10.1016/j.conbuildmat.2022.127160) (abstract)
Ion Transport in the EMITFSI/PVDF System at Different Temperatures: A Molecular Dynamics Simulation, MH Qu and SS Li and J Chen and YQ Xiao and JJ Xiao, ACS OMEGA, 7, 9333-9342 (2022). (DOI: 10.1021/acsomega.1c06160) (abstract)
Spatiotemporal Tracing of the Cellular Internalization Process of Rod- Shaped Nanostructures, YF Wang and QR Zhang and FL Tian and HD Wang and YF Wang and XW Ma and QQ Huang and MJ Cai and YL Ji and XC Wu and YL Gan and Y Yan and KA Dawson and ST Guo and JC Zhang and XH Shi and YP Shan and XJ Liang, ACS NANO, 16, 4059-4071 (2022). (DOI: 10.1021/acsnano.1c09684) (abstract)
Evaporation of Water Nanodroplets on Heated Surfaces: Does Nano Matter?, LR Pestana and T Head-Gordon, ACS NANO, 16, 3563-3572 (2022). (DOI: 10.1021/acsnano.1c10244) (abstract)
Synergistic effect of electric field and temperature on POSS modified natural ester insulating oil: A molecular dynamics study, HC Zuo and FP Wang and ZY Huang and Q Wang and J Li and P Rozga, JOURNAL OF MOLECULAR LIQUIDS, 355, 118923 (2022). (DOI: 10.1016/j.molliq.2022.118923) (abstract)
Adaptive stochastic morphology simulation and mesh generation of high- quality 3D particulate composite microstructures with complex surface texture, JJ Huang and FQ Deng and LF Liu and JQ Ye, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 393, 114811 (2022). (DOI: 10.1016/j.cma.2022.114811) (abstract)
Reaction streams in overall gas-phase chemical reactions, H Rafatijo, REACTION KINETICS MECHANISMS AND CATALYSIS, 135, 1439-1455 (2022). (DOI: 10.1007/s11144-022-02170-5) (abstract)
Breakdown of semiclassical description of thermoelectricity in near- magic angle twisted bilayer graphene, B Ghawri and PS Mahapatra and M Garg and S Mandal and S Bhowmik and A Jayaraman and R Soni and K Watanabe and T Taniguchi and HR Krishnamurthy and M Jain and S Banerjee and U Chandni and A Ghosh, NATURE COMMUNICATIONS, 13, 1522 (2022). (DOI: 10.1038/s41467-022-29198-4) (abstract)
Featurization strategies for polymer sequence or composition design by machine learning, RA Patel and CH Borca and MA Webb, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 661-676 (2022). (DOI: 10.1039/d1me00160d) (abstract)
Jarzynski equality on work and free energy: Crystal indentation as a case study, J Varillas and G Ciccotti and J Alcala and L Rondoni, JOURNAL OF CHEMICAL PHYSICS, 156, 114118 (2022). (DOI: 10.1063/5.0071001) (abstract)
Elucidating size effects on the yield strength of single-crystal Cu via the Richtmyer-Meshkov instability, JA Stewart and JD Olles and MA Wood, JOURNAL OF APPLIED PHYSICS, 131, 114901 (2022). (DOI: 10.1063/5.0082495) (abstract)
Crack-path bifurcation, arrest, and renucleation in porous 3C-SiC, F Elahi and ZM Hossein, JOURNAL OF APPLIED PHYSICS, 131, 115105 (2022). (DOI: 10.1063/5.0079588) (abstract)
Temperature dependence of aging dynamics in highly non-equilibrium model polymer glasses, TD Jaeger and DS Simmons, JOURNAL OF CHEMICAL PHYSICS, 156, 114504 (2022). (DOI: 10.1063/5.0080717) (abstract)
Origins of plastic shock waves in single-crystal Cu, YF Xu and SC Hu and Y Cai and SN Luo, JOURNAL OF APPLIED PHYSICS, 131, 115901 (2022). (DOI: 10.1063/5.0080757) (abstract)
REANN: A PyTorch-based end-to-end multi-functional deep neural network package for molecular, reactive, and periodic systems, YL Zhang and JF Xia and B Jiang, JOURNAL OF CHEMICAL PHYSICS, 156, 114801 (2022). (DOI: 10.1063/5.0080766) (abstract)
How to produce confidence intervals instead of confidence tricks: Representative sampling for molecular simulations of fluid self- diffusion under nanoscale confinement, YH Li and GJ Wang, JOURNAL OF CHEMICAL PHYSICS, 156, 114113 (2022). (DOI: 10.1063/5.0081707) (abstract)
Modeling environment-dependent atomic-level properties in complex- concentrated alloys, MS Farnell and ZD McClure and S Tripathi and A Strachan, JOURNAL OF CHEMICAL PHYSICS, 156, 114102 (2022). (DOI: 10.1063/5.0076584) (abstract)
Dopant effect on Li+ ion transport in NASICON-type solid electrolyte: Insights from molecular dynamics simulations and experiments, B Akkinepally and IN Reddy and TJ Ko and K Yoo and J Shim, CERAMICS INTERNATIONAL, 48, 12142-12151 (2022). (DOI: 10.1016/j.ceramint.2022.01.075) (abstract)
Mechanism of stress- and thermal-induced fct -> hcp -> fcc crystal structure change in a TiAl-based alloy compressed at elevated temperature, DS Wen and BB Kong and SR Wang and LH Liu and Q Song and ZQ Yin, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 840, 143011 (2022). (DOI: 10.1016/j.msea.2022.143011) (abstract)
Indenter radius effect on mechanical response of a-(11-20), c-(0001), and m-(-1100) plane GaN single crystals in nanoindentation: A molecular dynamics study, R Li and G Wu and K Liang and SZ Wang and LH Xue and YM Sun and F Dong and H Li and S Liu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 145, 106648 (2022). (DOI: 10.1016/j.mssp.2022.106648) (abstract)
Temperature and pressure effect on tensile behavior of ice-Ih under low strain rate: A molecular dynamics study, PC Wei and DY Zhuang and YY Zheng and A Zaoui and W Ma, JOURNAL OF MOLECULAR LIQUIDS, 355, 118945 (2022). (DOI: 10.1016/j.molliq.2022.118945) (abstract)
Characteristic mechanism for fast H(- )conduction in LaH2.5O0.25, A Iskandarov and T Tada and S Iimura and H Hosono, ACTA MATERIALIA, 230, 117825 (2022). (DOI: 10.1016/j.actamat.2022.117825) (abstract)
Enhancing the foaming effects and mechanical strength of foam glasses sintered at low temperatures, CX Zhai and Y Zhong and J Zhang and MC Wang and Y Yu and YM Zhu, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 165, 110698 (2022). (DOI: 10.1016/j.jpcs.2022.110698) (abstract)
An atomistic-continuum multiscale analysis for heterogeneous nanomaterials and its application in nanoporous gold foams, AR Sameti and AR Khoei, APPLIED MATHEMATICAL MODELLING, 107, 353-378 (2022). (DOI: 10.1016/j.apm.2022.02.029) (abstract)
Coupling of double grains enforces the grinding process in vibration- assisted scratch: Insights from molecular dynamics, ZW Hu and Y Chen and ZY Lai and YQ Yu and XP Xu and Q Peng and L Zhang, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 304, 117551 (2022). (DOI: 10.1016/j.jmatprotec.2022.117551) (abstract)
Early stage of swelling process of dehydrated montmorillonite through molecular dynamics simulation, K Al-Zaoari and YY Zheng and PC Wei and LL Zhang and ZY Yin, MATERIALS CHEMISTRY AND PHYSICS, 283, 126015 (2022). (DOI: 10.1016/j.matchemphys.2022.126015) (abstract)
Wigner energy in irradiated graphite: A first-principles study, ZG Mei and R Ponciroli and A Petersen, JOURNAL OF NUCLEAR MATERIALS, 563, 153663 (2022). (DOI: 10.1016/j.jnucmat.2022.153663) (abstract)
Numerical study of silicon vacancy color centers in silicon carbide by helium ion implantation and subsequent annealing, YX Fan and Y Song and ZW Xu and JT Wu and R Zhu and Q Li and FZ Fang, NANOTECHNOLOGY, 33, 125701 (2022). (DOI: 10.1088/1361-6528/ac40c1) (abstract)
Condensation and growth of amorphous aluminosilicate nanoparticles via an aggregation process, R Dupuis and SH Hahn and ACT van Duin and RJM Pellenq and A Poulesquen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9229-9235 (2022). (DOI: 10.1039/d1cp05412k) (abstract)
Folded graphene reinforced nanocomposites with superior strength and toughness: A molecular dynamics study, SY Zhao and YY Zhang and J Yang and S Kitipornchai, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 120, 196-204 (2022). (DOI: 10.1016/j.jmst.2021.12.042) (abstract)
Water desalination by charged multilayer graphene membrane: A molecular dynamics simulation, V Mortazavi and A Moosavi and A Nouri-Borujerdi, JOURNAL OF MOLECULAR LIQUIDS, 355, 118953 (2022). (DOI: 10.1016/j.molliq.2022.118953) (abstract)
Atomistic mechanisms underlying plasticity and crack growth in ceramics: a case study of AlN/TiN superlattices, N Koutna and L Loefler and D Holec and Z Chen and ZL Zhang and L Hultman and PH Mayrhofer and DG Sangiovanni, ACTA MATERIALIA, 229, 117809 (2022). (DOI: 10.1016/j.actamat.2022.117809) (abstract)
The effect of anisotropy of nickel-based single crystal alloys on the surface quality of sub-nanometer and near atomic scale cutting, ZZ Lou and YD Yan and YQ Geng and XS Zhao and ZP Hao, INTERMETALLICS, 145, 107536 (2022). (DOI: 10.1016/j.intermet.2022.107536) (abstract)
Dynamic interactions between low-angle grain boundary and stacking fault tetrahedron in Ni-Fe solid solution alloys, J Li and XH Yang and P Wang and QL An, JOURNAL OF ALLOYS AND COMPOUNDS, 907, 164572 (2022). (DOI: 10.1016/j.jallcom.2022.164572) (abstract)
Effect of dopamine-functionalization, charge and pH on protein corona formation around TiO2 nanoparticles, P Siani and C Di Valentin, NANOSCALE, 14, 5121-5137 (2022). (DOI: 10.1039/d1nr07647g) (abstract)
Intrinsic and apparent slip at gas-enriched liquid-liquid interfaces: a molecular dynamics study, E Telari and A Tinti and A Giacomello, JOURNAL OF FLUID MECHANICS, 938, A35 (2022). (DOI: 10.1017/jfm.2022.162) (abstract)
The role of pressure and defects in the wurtzite to rock salt transition in cadmium selenide, A Lervik and IH Svenum and ZH Wang and R Cabriolu and E Riccardi and S Andersson and TS van Erp, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 8378-8386 (2022). (DOI: 10.1039/d1cp05051f) (abstract)
Evaluation of mechanical properties of multilayer graphyne-based structures as anode materials for lithium-ions batteries, R Momen and R Rezaee and B Azizi and S Rezaee and HS Hou and XB Ji, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 360 (2022). (DOI: 10.1140/epjp/s13360-022-02551-8) (abstract)
Growth and annealing effect on the Cu thin film deposited on Si (001) surface, H Mes-adi and K Saadouni and M Badawi and M Mazroui and S Lebegue, JOURNAL OF CRYSTAL GROWTH, 586, 126631 (2022). (DOI: 10.1016/j.jcrysgro.2022.126631) (abstract)
Orientation dependence of mechanical behavior and phase transformation of NiTi shape memory alloy with multilayer structures by molecular dynamics simulation, M Wang and SY Jiang and D Sun and YQ Zhang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 18, 943-961 (2022). (DOI: 10.1016/j.jmrt.2022.02.125) (abstract)
Molecular dynamics simulation of organic contaminant adsorption on organic-coated smectite clay, JAR Willemsen and M Emunah and IC Bourg, SOIL SCIENCE SOCIETY OF AMERICA JOURNAL, 86, 238-252 (2022). (DOI: 10.1002/saj2.20364) (abstract)
Experimental and theoretical determination of the role of ions in atomic layer annealing, ST Ueda and A McLeod and Y Jo and ZC Zhang and J Spiegelman and J Spiegelman and D Alvarez and D Moser and R Kanjolia and M Moinpour and J Woodruff and K Cho and AC Kummel, JOURNAL OF MATERIALS CHEMISTRY C, 10, 5707-5715 (2022). (DOI: 10.1039/d1tc05194f) (abstract)
Relationships between structure, memory and flow in sheared disordered materials, KL Galloway and EG Teich and XG Ma and C Kammer and IR Graham and NC Keim and C Reina and DJ Jerolmack and AG Yodh and PE Arratia, NATURE PHYSICS, 18, 565-+ (2022). (DOI: 10.1038/s41567-022-01536-9) (abstract)
Chemistry-mediated Ostwald ripening in carbon-rich C/O systems at extreme conditions, RK Lindsey and N Goldman and LE Fried and S Bastea, NATURE COMMUNICATIONS, 13, 1424 (2022). (DOI: 10.1038/s41467-022-29024-x) (abstract)
Polymer degradation through chemical change: a quantum-based test of inferred reactions in irradiated polydimethylsiloxane, MP Kroonblawd and N Goldman and A Maiti and JP Lewicki, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 8142-8157 (2022). (DOI: 10.1039/d1cp05647f) (abstract)
Computational Insights into Mg2+ Dehydration in the Presence of Carbonate, J Aufort and P Raiteri and JD Gale, ACS EARTH AND SPACE CHEMISTRY, 6, 733-745 (2022). (DOI: 10.1021/acsearthspacechem.1c00389) (abstract)
Batch active learning for accelerating the development of interatomic potentials, N Wilson and D Willhelm and XN Qian and R Arroyave and XF Qian, COMPUTATIONAL MATERIALS SCIENCE, 208, 111330 (2022). (DOI: 10.1016/j.commatsci.2022.111330) (abstract)
Intrinsic strengthening and toughening in hexagonal boron nitride by ripples, S Lahkar and B Jeong and XD Wang and K Hemker and KM Reddy, ACTA MATERIALIA, 229, 117845 (2022). (DOI: 10.1016/j.actamat.2022.117845) (abstract)
Molecular Insight into the Extraction Behaviors of Confined Heavy Oil in the Nanopore by CO2/C3H8 in Huff-n-Puff Process, L Yuan and SZ Liu and JR Zhang and Y Zhang and YC Song, ENERGY & FUELS, 36, 3062-3075 (2022). (DOI: 10.1021/acs.energyfuels.1c04310) (abstract)
Investigating the structures and residual stress of Cu-x(FeAlCr)(100_x) film on Ni substrate using molecular dynamics, AV Pham and TH Fang and VT Nguyen and TH Chen, MATERIALS TODAY COMMUNICATIONS, 31, 103378 (2022). (DOI: 10.1016/j.mtcomm.2022.103378) (abstract)
Shock-induced plasticity and phase transformation in single crystal magnesium: an interatomic potential and non-equilibrium molecular dynamics simulations, ZY Jian and YC Chen and SF Xiao and L Wang and XF Li and K Wang and HQ Deng and WY Hu, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 115401 (2022). (DOI: 10.1088/1361-648X/ac443e) (abstract)
CO2 Diffusivity in H2O for Supercritical Conditions: A Molecular Dynamics Study, LF Chen and D Liu and Q Li, JOURNAL OF THERMAL SCIENCE, 31, 1407-1415 (2022). (DOI: 10.1007/s11630-022-1525-9) (abstract)
Organic contaminants and atmospheric nitrogen at the graphene-water interface: a simulation study, R Thakkar and S Gajaweera and J Comer, NANOSCALE ADVANCES, 4, 1741-1757 (2022). (DOI: 10.1039/d1na00570g) (abstract)
Localized Phonon Densities of States at Grain Boundaries in Silicon, P Rez and T Boland and C Elsasser and A Singh, MICROSCOPY AND MICROANALYSIS, 28, 672-679 (2022). (DOI: 10.1017/S143192762200040X) (abstract)
Molecular Understanding of the Solid Interface-Induced Microstructures of 1-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide in Gas Absorption, GZ Jin and XY Song and QW Gao and YM Zhang and YF Chen and XH Lu and YD Zhu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 3754-3765 (2022). (DOI: 10.1021/acs.iecr.1c05043) (abstract)
Atomistic insight into the structure and diffusion properties of pollucite glass-ceramics, HL Yang and SQ Ma and WJ Duan and SJ Zhao and QK Wang and XH Liu and YQ Jiang and PG He and XM Duan and DC Jia and Y Zhou, CERAMICS INTERNATIONAL, 48, 11134-11144 (2022). (DOI: 10.1016/j.ceramint.2021.12.333) (abstract)
New insights of the strength asymmetry in FCC single-crystalline nanopillars, DL Zhang and X Liu and TH Li and K Fu and ZT Peng and YX Zhu, COMPUTATIONAL MATERIALS SCIENCE, 208, 111360 (2022). (DOI: 10.1016/j.commatsci.2022.111360) (abstract)
Surface morphology regulates the sorption-induced deformation of mesoporous media, MY Chen and LL Ke, MICROPOROUS AND MESOPOROUS MATERIALS, 335, 111822 (2022). (DOI: 10.1016/j.micromeso.2022.111822) (abstract)
Water structures on Pb(100) and (111) surface studied with the Interface force field, O Cheong and MH Eikerling and PM Kowalski, APPLIED SURFACE SCIENCE, 589, 152838 (2022). (DOI: 10.1016/j.apsusc.2022.152838) (abstract)
The approach of alkali ions towards an electrode surface - A molecular dynamics study, W Schmickler and G Belletti and P Quaino, CHEMICAL PHYSICS LETTERS, 795, 139518 (2022). (DOI: 10.1016/j.cplett.2022.139518) (abstract)
Electric Potential of Citrate-Capped Gold Nanoparticles Is Affected by Poly(allylamine hydrochloride) and Salt Concentration, XF Wei and A Popov and R Hernandez, ACS APPLIED MATERIALS & INTERFACES, 14, 12538-12550 (2022). (DOI: 10.1021/acsami.1c24526) (abstract)
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HSMA: An O(N) electrostatics package implemented in LAMMPS, JY Liang and JX Yuan and ZL Xu, COMPUTER PHYSICS COMMUNICATIONS, 276, 108332 (2022). (DOI: 10.1016/j.cpc.2022.108332) (abstract)
Morphology of MoS2 nanosheets and its influence on water/oil interfaceial tension: A molecular dynamics study, Y Feng and JR Hou and YL Yang and ST Wang and DS Wang and TT Cheng and ZJ You, FUEL, 312, 122938 (2022). (DOI: 10.1016/j.fuel.2021.122938) (abstract)
Study on the interfacial interaction between ammonium perchlorate and hydroxyl-terminated polybutadiene in solid propellants by molecular dynamics simulation, G Dong and HZ Liu and L Deng and HY Yu and X Zhou and XQ Tang and W Li, E-POLYMERS, 22, 264-275 (2022). (DOI: 10.1515/epoly-2022-0016) (abstract)
Sudden change of spall strength induced by shock defects based on atomistic simulation of single crystal aluminum, DD Jiang and JL Shao and B Wu and P Wang and AM He, SCRIPTA MATERIALIA, 210, 114474 (2022). (DOI: 10.1016/j.scriptamat.2021.114474) (abstract)
Formation of metastable aluminum silicide as intermediate stage of Al- Si alloy crystallization, I Gordeev and L Kolotova and S Starikov, SCRIPTA MATERIALIA, 210, 114481 (2022). (DOI: 10.1016/j.scriptamat.2021.114481) (abstract)
Atomistic structure and thermal stability of dislocation loops, stacking fault tetrahedra, and voids in face-centered cubic Fe, C Dai and Q Wang and P Saidi and B Langelier and CD Judge and MR Daymond and MA Mattucci, JOURNAL OF NUCLEAR MATERIALS, 563, 153636 (2022). (DOI: 10.1016/j.jnucmat.2022.153636) (abstract)
Mechanical stability of lamellar microstructure in TiAl:an atomic-scale study, W Li and Q Xu and W Yu and JX Zhou and H Nan and X Shen and YJ Yin and XY Ji, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 18, 745-754 (2022). (DOI: 10.1016/j.jmrt.2022.02.114) (abstract)
Grain-size-dependent microstructure effects on cyclic deformation mechanisms in CoCrFeMnNi high-entropy-alloys, MY Luo and TN Lam and PT Wang and NT Tsou and YJ Chang and R Feng and T Kawasaki and S Harjo and PK Liaw and AC Yeh and SY Lee and J Jain and EW Huang, SCRIPTA MATERIALIA, 210, 114459 (2022). (DOI: 10.1016/j.scriptamat.2021.114459) (abstract)
Screw dislocation mobility in a face-centered cubic solid solution with short-range order, A Abu-Odeh and DL Olmsted and M Asta, SCRIPTA MATERIALIA, 210, 114465 (2022). (DOI: 10.1016/j.scriptamat.2021.114465) (abstract)
Adsorption Behavior of TEMPO-Based Organic Friction Modifiers during Sliding between Iron Oxide Surfaces: A Molecular Dynamics Study, X Chen and J Yang and K Yasuda and N Koga and H Zhang, LANGMUIR, 38, 3170-3179 (2022). (DOI: 10.1021/acs.langmuir.1c03203) (abstract)
An immersed finite element material point (IFEMP) method for free surface fluid-structure interaction problems, MJ Li and YP Lian and X Zhang, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 393, 114809 (2022). (DOI: 10.1016/j.cma.2022.114809) (abstract)
MOF-VR: A Virtual Reality Program for Performing and Visualizing Immersive Molecular Dynamics Simulations of Guest Molecules in Metal- Organic Frameworks, A von Wedelstedt and G Goebel and G Kalies, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 1154-1159 (2022). (DOI: 10.1021/acs.jcim.2c00158) (abstract)
Effect of ring stiffness and ambient pressure on the dynamical slowdown in ring polymers, PK Roy and P Chaudhuri and S Vemparala, SOFT MATTER, 18, 2959-2967 (2022). (DOI: 10.1039/d1sm01754c) (abstract)
Transferability of data-driven, many-body models for CO2 simulations in the vapor and liquid phases, SW Yue and M Riera and R Ghosh and AZ Panagiotopoulos and F Paesani, JOURNAL OF CHEMICAL PHYSICS, 156, 104503 (2022). (DOI: 10.1063/5.0080061) (abstract)
Microscopic EDL structures and charge-potential relation on stepped platinum surface: Insights from the ab initio molecular dynamics simulations, P Li and YW Liu and SL Chen, JOURNAL OF CHEMICAL PHYSICS, 156, 104701 (2022). (DOI: 10.1063/5.0080104) (abstract)
Ergodic Structural Diversity Predicts Dynamics in Amorphous Materials, ZY Yang and YJ Wang, FRONTIERS IN MATERIALS, 9, 855681 (2022). (DOI: 10.3389/fmats.2022.855681) (abstract)
Predicting genome organisation and function with mechanistic modelling, M Chiang and CA Brackley and D Marenduzzo and N Gilbert, TRENDS IN GENETICS, 38, 364-378 (2022). (DOI: 10.1016/j.tig.2021.11.001) (abstract)
The chemical origin of temperature-dependent lithium-ion concerted diffusion in sulfide solid electrolyte Li10GeP2S12, ZH Fu and X Chen and N Yao and X Shen and XX Ma and S Feng and SH Wang and R Zhang and LF Zhang and Q Zhang, JOURNAL OF ENERGY CHEMISTRY, 70, 59-66 (2022). (DOI: 10.1016/j.jechem.2022.01.018) (abstract)
Heat transfer properties and molecular mechanisms of cuspidine (Ca4Si2O7F2): An atomic-scale molecular dynamics study, SH Huang and Z Wang and FM Wang and F Liu and M Barati, CHEMICAL ENGINEERING SCIENCE, 253, 117594 (2022). (DOI: 10.1016/j.ces.2022.117594) (abstract)
Role of mapping schemes on dynamical and mechanical properties of coarse-grained models of cis-1,4-polyisoprene, RK Giri and N Swaminathan, COMPUTATIONAL MATERIALS SCIENCE, 208, 111309 (2022). (DOI: 10.1016/j.commatsci.2022.111309) (abstract)
Rapid dehydrogenation of metallic materials under external electric field, R Ma and SQ Xiang and XF Zhang and JC Wu, MATERIALS TODAY COMMUNICATIONS, 31, 103350 (2022). (DOI: 10.1016/j.mtcomm.2022.103350) (abstract)
Hybrid Monte Carlo method with potential scaling for sampling from the canonical multimodal distribution and imitating the relaxation process, T Inagaki and S Saito, JOURNAL OF CHEMICAL PHYSICS, 156, 104111 (2022). (DOI: 10.1063/5.0082378) (abstract)
An ingenious design of nanoporous nafion film for enhancing the local oxygen transport in cathode catalyst layers of PEMFCs, XJ Cheng and JB You and SY Shen and GH Wei and XH Yan and C Wang and JL Zhang, CHEMICAL ENGINEERING JOURNAL, 439, 135387 (2022). (DOI: 10.1016/j.cej.2022.135387) (abstract)
Mechanical properties and fracture analysis of defective penta-graphene under temperature variation: Insight from molecular dynamics, S Ajori and AR Eftekharfar, DIAMOND AND RELATED MATERIALS, 124, 108956 (2022). (DOI: 10.1016/j.diamond.2022.108956) (abstract)
Traction behavior and mechanism of molecular level with effects of molecular structure and sliding velocity in boundary lubrication regime: A molecular dynamics study, JQ Shi and XB Yi and JY Wang and G Jin and H Li and XL Fan, JOURNAL OF MOLECULAR LIQUIDS, 354, 118844 (2022). (DOI: 10.1016/j.molliq.2022.118844) (abstract)
Short-to-medium range atomic order of Zr-Cu metallic glasses under compression, P Dziegielewski and G Evangelakis and J Antonowicz, COMPUTATIONAL MATERIALS SCIENCE, 208, 111345 (2022). (DOI: 10.1016/j.commatsci.2022.111345) (abstract)
Revealing the impact of acceptor dopant type on the electrical conductivity of sodium bismuth titanate, L Koch and S Steiner and AP Hoang and AJ Klomp and K Albe and T Fromling, ACTA MATERIALIA, 229, 117808 (2022). (DOI: 10.1016/j.actamat.2022.117808) (abstract)
Size effects and plastic deformation mechanisms in single-crystalline CoCrFeNi micro/nanopillars, Q Zhang and RR Huang and JX Jiang and TQ Cao and YP Zeng and JG Li and YF Xue and XY Li, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 162, 104853 (2022). (DOI: 10.1016/j.jmps.2022.104853) (abstract)
Role of Crystal Orientation on Dislocation Nucleation in Zr: A Molecular Dynamics Study, KVM Krishna, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 75, 1083-1092 (2022). (DOI: 10.1007/s12666-022-02560-2) (abstract)
Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa, MP Kroonblawd and HK Springer, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100328 (2022). (DOI: 10.1002/prep.202100328) (abstract)
Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials, DC Sorescu and JP Larentzos and BM Rice and JK Brennan, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100338 (2022). (DOI: 10.1002/prep.202100338) (abstract)
Conductive Tracks in Carbon Implanted Titania Nanotubes: Atomic-Scale Insights from Experimentally Based Ab Initio Molecular Dynamics Modeling, A Holm and A Kupferer and S Mandl and A Lotnyk and SG Mayr, ADVANCED THEORY AND SIMULATIONS, 5, 2200063 (2022). (DOI: 10.1002/adts.202200063) (abstract)
Rigorous expressions for thermodynamic properties in the NpH ensemble, P Stroker and K Meier, PHYSICAL REVIEW E, 105, 035301 (2022). (DOI: 10.1103/PhysRevE.105.035301) (abstract)
Atomistic modeling of the coupling between electric field and bulk plastic deformation in fcc metals, S Bagchi and D Perez, PHYSICAL REVIEW ACCELERATORS AND BEAMS, 25, 033101 (2022). (DOI: 10.1103/PhysRevAccelBeams.25.033101) (abstract)
Circadian humidity fluctuation induced capillary flow for sustainable mobile energy, JY Tang and YY Zhao and M Wang and DY Wang and X Yang and RR Hao and MZ Wang and YL Wang and HY He and JH Xin and S Zheng, NATURE COMMUNICATIONS, 13, 1291 (2022). (DOI: 10.1038/s41467-022-28998-y) (abstract)
On the initial stages and growth process of intermetallic compounds at Cu/ Sn interface: A MD simulation and experimental study, ZC Zu and DD Chen and X Zhang and HL Bai and CY Leng and GY Gan and JK Yan, COMPUTATIONAL MATERIALS SCIENCE, 208, 111349 (2022). (DOI: 10.1016/j.commatsci.2022.111349) (abstract)
Graphene distribution and structural integrity dependent irradiation resistance of graphene/tungsten composites, YQ Hu and P Huang and F Wang, MATERIALS TODAY COMMUNICATIONS, 31, 103365 (2022). (DOI: 10.1016/j.mtcomm.2022.103365) (abstract)
Effect of water behaviour on the oil transport in illite nanopores: Insights from a molecular dynamics study, H Liu and H Xiong and H Yu and KL Wu, JOURNAL OF MOLECULAR LIQUIDS, 354, 118854 (2022). (DOI: 10.1016/j.molliq.2022.118854) (abstract)
Simulating the diffusion of hydrogen in amorphous silicates: A 'jumping' migration process and its implications for solar wind implanted lunar volatiles, LS Morrissey and D Pratt and WM Farrell and OJ Tucker and S Nakhla and RM Killen, ICARUS, 379, 114979 (2022). (DOI: 10.1016/j.icarus.2022.114979) (abstract)
Interaction between Neighboring Supercritical Water Molecules and Density Fluctuation by Molecular Dynamics Simulations, Y Wang and JL Xu and XJ Ma, JOURNAL OF THERMAL SCIENCE, 31, 907-922 (2022). (DOI: 10.1007/s11630-022-1574-0) (abstract)
Extended DeepILST for Various Thermodynamic States and Applications in Coarse-Graining, J Jeong and A Moradzadeh and NR Aluru, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 1562-1570 (2022). (DOI: 10.1021/acs.jpca.1c10865) (abstract)
Stiffening colloidal gels by solid inclusions, C Ferreiro-Cordova and G Foffi and O Pitois and C Guidolin and M Schneider and A Salonen, SOFT MATTER, 18, 2842-2850 (2022). (DOI: 10.1039/d1sm01555a) (abstract)
Frustrated Coulombic and Cation Size Effects on Nanoscale Boehmite Aggregation: A Tumbler Small- and Ultra-Small-Angle Neutron Scattering Study, LM Anovitz and P Huestis and N Rampal and AG Stack and JA LaVerne and X Zhang and GK Schenter and J Chun and BA Legg and L Liu and M Bleuel and C Gagnon and DFR Mildner, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 4391-4414 (2022). (DOI: 10.1021/acs.jpcc.1c10580) (abstract)
Atomistic Understanding of Ion Exchange Strengthening of Boroaluminosilicate Glasses: Insights from Molecular Dynamics Simulations and QSPR Analysis, PH Kuo and JC Du, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 2060-2072 (2022). (DOI: 10.1021/acs.jpcb.1c10928) (abstract)
Does Explicit Polarizability Improve Molecular Dynamics Predictions of Glass Transition Temperatures of Ionic Liquids?, M Klajmon and C Cervinka, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 2005-2013 (2022). (DOI: 10.1021/acs.jpcb.1c10809) (abstract)
Ultralow oxygen ion diffusivity in pyrochlore-type La-2(Zr0.7Ce 0.3)(2)O-7, JW Che and XY Liu and XZ Wang and Q Zhang and EH Zhang and GY Liang and SL Zhang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 102, 174-185 (2022). (DOI: 10.1016/j.jmst.2021.07.005) (abstract)
Inhibition mechanism of electric field on polycyclic aromatic hydrocarbon formation during n-decane pyrolysis: A ReaxFF MD and DFT study, WJ Zhou and XL Zhang and WX Zhou and L Yang and ZJ Jia, JOURNAL OF THE ENERGY INSTITUTE, 102, 82-91 (2022). (DOI: 10.1016/j.joei.2022.02.013) (abstract)
From Data to Knowledge: Systematic Review of Tools for Automatic Analysis of Molecular Dynamics Output, H Baltrukevich and S Podlewska, FRONTIERS IN PHARMACOLOGY, 13, 844293 (2022). (DOI: 10.3389/fphar.2022.844293) (abstract)
Comparison between etheramine and amidoamine (N-3-(dimethylamino) propyldodecanamide) collectors: Adsorption mechanisms on quartz and hematite unveiled by molecular simulations, K Silva and AS Lucas and MP Alexandre and LC Bastos and JCG Correia and A Picarra and L Bicalho and N Lima and IV Filippova and LO Filippov, MINERALS ENGINEERING, 180, 107470 (2022). (DOI: 10.1016/j.mineng.2022.107470) (abstract)
Biocementation of soils of different surface chemistries via enzyme induced carbonate precipitation (EICP): An integrated laboratory and molecular dynamics study, H Ghasemi and SM Hatam-Lee and HK Tirkolaei and H Yazdani, BIOPHYSICAL CHEMISTRY, 284, 106793 (2022). (DOI: 10.1016/j.bpc.2022.106793) (abstract)
Spinodal limits of supercooled liquid Al deduced from configuration heredity of crystal clusters, Y Li and ZB Liu and P Peng and KJ Dong, COMPUTATIONAL MATERIALS SCIENCE, 207, 111316 (2022). (DOI: 10.1016/j.commatsci.2022.111316) (abstract)
Experimental and molecular dynamic insights on the thermophysical properties for MWCNT-Phosphonium based eutectic thermal media, NK Das and PK Naik and DN Reddy and BS Mallik and S Bose and T Banerjee, JOURNAL OF MOLECULAR LIQUIDS, 354, 118892 (2022). (DOI: 10.1016/j.molliq.2022.118892) (abstract)
Molecular Simulation of the Osmotic Pressures for LiCl-NaCI-KCl-H2O Solution System, HX CHEN and SJ BIAN and B HU and W Li, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 43, 124-135 (2022). (DOI: 10.7503/cjcu20210727) (abstract)
Sim2Ls: FAIR simulation workflows and data, M Hunt and S Clark and D Mejia and S Desai and A Strachan, PLOS ONE, 17, e0264492 (2022). (DOI: 10.1371/journal.pone.0264492) (abstract)
Atomistic study on simultaneous achievement of partial crystallization and rejuvenated glassy structure in thermal process of metallic glasses, M Wakeda and J Saida and T Ichitsubo, PHILOSOPHICAL MAGAZINE, 102, 1209-1230 (2022). (DOI: 10.1080/14786435.2022.2048112) (abstract)
Heterogeneous Distribution of Mechanical Properties of Single-Particle Cold Spray Impacts, AA Hemeda and A Mishra and J Xu and CT Wu and D Cote and M Siopis and IM Nault and VK Champagne and SW Lee and M Aindow and A Nardi and JW Palko and Y Ma, JOURNAL OF THERMAL SPRAY TECHNOLOGY, 31, 498-507 (2022). (DOI: 10.1007/s11666-022-01334-y) (abstract)
Geometric remapping of particle distributions in the Discrete Element Model for Sea Ice (DEMSI v0.0), AK Turner and KJ Peterson and D Bolintineanu, GEOSCIENTIFIC MODEL DEVELOPMENT, 15, 1953-1970 (2022). (DOI: 10.5194/gmd-15-1953-2022) (abstract)
Chemically symmetric and asymmetric self-driven rigid dumbbells in a 2D polymer gel, P Kumar and L Theeyancheri and R Chakrabarti, SOFT MATTER, 18, 2663-2671 (2022). (DOI: 10.1039/d1sm01820e) (abstract)
Accurate description of high-order phonon anharmonicity and lattice thermal conductivity from molecular dynamics simulations with machine learning potential, YL Ouyang and CQ Yu and J He and PF Jiang and WJ Ren and J Chen, PHYSICAL REVIEW B, 105, 115202 (2022). (DOI: 10.1103/PhysRevB.105.115202) (abstract)
Multiscale simulation approach to investigate the binder distribution in catalyst layers of high-temperature polymer electrolyte membrane fuel cells, SH Kwon and SY Lee and HJ Kim and SD Yim and YJ Sohn and SG Lee, SCIENTIFIC REPORTS, 12, 3810 (2022). (DOI: 10.1038/s41598-021-04711-9) (abstract)
Understanding the Role of SEI Layer in Low-Temperature Performance of Lithium-Ion Batteries, DJ Yoo and Q Liu and O Cohen and M Kim and KA Persson and ZC Zhang, ACS APPLIED MATERIALS & INTERFACES, 14, 11910-11918 (2022). (DOI: 10.1021/acsami.1c23934) (abstract)
Cooperativity in the Aldol Condensation Using Bifunctional Mesoporous Silica-Poly(styrene) MCM-41 Organic/Inorganic Hybrid Catalysts, JW Cleveland and JI Choi and RS Sekiya and JW Cho and HJ Moon and SS Jang and CW Jones, ACS APPLIED MATERIALS & INTERFACES, 14, 11235-11247 (2022). (DOI: 10.1021/acsami.1c21738) (abstract)
Effect of axial electric field on confined water in carbon nanotube: Enhancement of thermophoresis, H Dang and DX Song and ZZ Lin and M An and WG Ma and X Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 190, 122751 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122751) (abstract)
Shell effect on microstructure and diffusion in interface region of nanoencapsulated phase change material: A molecular dynamics simulation, CY Zhao and YB Tao and WY Wang, JOURNAL OF MOLECULAR LIQUIDS, 354, 118872 (2022). (DOI: 10.1016/j.molliq.2022.118872) (abstract)
Heating cement to slow down its hydration: The unexpected role of PCE interpolymer bridge formation, M Palacios and D Sanz-Pont and AK Mohamed and F Boscaro and L Reiter and D Marchon and S Mantellato and RJ Flatt, CEMENT AND CONCRETE RESEARCH, 156, 106765 (2022). (DOI: 10.1016/j.cemconres.2022.106765) (abstract)
The surface modification effect on the interfacial properties of glass fiber-reinforced epoxy: A molecular dynamics study, JG Deng and Y Song and ZB Lan and ZL Xu and YM Chen and B Yang and HL Hao, NANOTECHNOLOGY REVIEWS, 11, 1143-1157 (2022). (DOI: 10.1515/ntrev-2022-0068) (abstract)
Binding mechanisms in dendrimer-surfactant complexes, JS Klos and J Paturej, PHYSICAL REVIEW E, 105, 034501 (2022). (DOI: 10.1103/PhysRevE.105.034501) (abstract)
Conformational properties of hybrid star-shaped polymers comprised of linear and ring arms, K Haydukivska and V Blavatska and JS Klos and J Paturej, PHYSICAL REVIEW E, 105, 034502 (2022). (DOI: 10.1103/PhysRevE.105.034502) (abstract)
Strain and rupture of HIV-1 capsids during uncoating, A Yu and EMY Lee and JAG Briggs and BK Ganser-Pornillos and O Pornillos and GA Voth, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2117781119 (2022). (DOI: 10.1073/pnas.2117781119) (abstract)
Modeling the Interplay of Conformational and Electronic Structure in Conjugated Polyelectrolytes, DM Friday and NE Jackson, MACROMOLECULES, 55, 1866-1877 (2022). (DOI: 10.1021/acs.macromol.2c00007) (abstract)
Link between Morphology, Structure, and Interactions of Composite Microgels, R Rivas-Barbosa and J Ruiz-Franco and MA Lara-Pena and J Cardellini and A Licea-Claverie and F Camerin and E Zaccarelli and M Laurati, MACROMOLECULES, 55, 1834-1843 (2022). (DOI: 10.1021/acs.macromol.1c02171) (abstract)
Capturing Free-Radical Polymerization by Synergetic Ab Initio Calculations and Topological Reactive Molecular Dynamics, M Monteferrante and A Tiribocchi and S Succi and D Pisignano and M Lauricella, MACROMOLECULES, 55, 1474-1486 (2022). (DOI: 10.1021/acs.macromol.1c01408) (abstract)
Numerical investigation on the temperature effect in nanometric cutting of polycrystalline silicon, CL Liu and WT Xu and JG Zhang and JF Xiao and X Chen and JF Xu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 220, 107172 (2022). (DOI: 10.1016/j.ijmecsci.2022.107172) (abstract)
Grain boundary elimination by twinning and dislocation nucleation in front of intergranular crack tips in BCC iron, ZF Zhao and B Safaei and YF Wang and FL Chu and YG Wei, MATERIALS & DESIGN, 215, 110515 (2022). (DOI: 10.1016/j.matdes.2022.110515) (abstract)
Surface deformation, phase transition and dislocation mechanisms of single crystalline 6H-SiC in oblique nano-cutting, S Zhang and X Cheng and JY Chen, APPLIED SURFACE SCIENCE, 588, 152944 (2022). (DOI: 10.1016/j.apsusc.2022.152944) (abstract)
Discrete element method analysis of non-linear stiffness for granular media, HC Nguyen, COMPUTERS AND GEOTECHNICS, 145, 104679 (2022). (DOI: 10.1016/j.compgeo.2022.104679) (abstract)
Morphological evolution of Pt-films on sapphire and quartz substrates at various temperatures: An experimental and molecular dynamics study, J Wen and JB Li and J He and Y Chen and X Yan and Q Guo and QJ Zhou and LL Wei and JY Sun and HB Guo, APPLIED SURFACE SCIENCE, 588, 152937 (2022). (DOI: 10.1016/j.apsusc.2022.152937) (abstract)
Prediction of the strength of aged Al-Cu alloys with non-hybrid and hybrid {100}(Al) plates, VS Krasnikov and MR Gazizov and AE Mayer and PA Bezborodova and VV Pogorelko and RO Kaibyshev, COMPUTATIONAL MATERIALS SCIENCE, 207, 111331 (2022). (DOI: 10.1016/j.commatsci.2022.111331) (abstract)
Human Learning for Molecular Simulations: The Collective Variables Dashboard in VMD, J Henin and LJS Lopes and G Fiorin, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 1945-1956 (2022). (DOI: 10.1021/acs.jctc.1c01081) (abstract)
Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides, R Fabregat and A Fabrizio and EA Engel and B Meyer and V Juraskova and M Ceriotti and C Corminboeuf, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 1467-1479 (2022). (DOI: 10.1021/acs.jctc.1c00813) (abstract)
Curly-Packed Structure Polymers for High-Temperature Capacitive Energy Storage, CY Zhou and WH Xu and B Zhang and YH Zhang and C Shen and QF Xu and X Liu and F Bertram and J Bernholc and ZH Jiang and YS Shang and HB Zhang, CHEMISTRY OF MATERIALS, 34, 2333-2341 (2022). (DOI: 10.1021/acs.chemmater.1c04220) (abstract)
Atomistic understanding of the subsurface damage mechanism of silicon (100) during the secondary nano-scratching processing, S Yuan and XG Guo and ST Liu and PH Li and FM Liu and LM Zhang and RK Kang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 144, 106624 (2022). (DOI: 10.1016/j.mssp.2022.106624) (abstract)
A local orientational order parameter for systems of interacting particles, J Camkiran and F Parsch and GD Hibbard, JOURNAL OF CHEMICAL PHYSICS, 156, 091101 (2022). (DOI: 10.1063/5.0079985) (abstract)
Effect of boron oxide on mechanical and thermal properties of bioactive glass coatings for biomedical applications, PH Kuo and JC Du, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 3986-4008 (2022). (DOI: 10.1111/jace.18391) (abstract)
Effect of stoichiometry on crosslinked epoxy resin characteristics: structural heterogeneities, topological defects, properties, free volume and segmental mobility, AS Sridhar, SOFT MATTER, 18, 2354-2372 (2022). (DOI: 10.1039/d1sm01825f) (abstract)
A first-principles and machine-learning investigation on the electronic, photocatalytic, mechanical and heat conduction properties of nanoporous C5N monolayers, B Mortazavi and M Shahrokhi and F Shojaei and T Rabczuk and XY Zhuang and AV Shapeev, NANOSCALE, 14, 4324-4333 (2022). (DOI: 10.1039/d1nr06449e) (abstract)
Functionalization Enhancement on Interfacial Properties Between Graphene and ZnO NW/Epoxy: A Molecular Dynamics Simulation Study, P Marashizadeh and M Abshirini and M Saha and LL Huang and YT Liu, ADVANCED THEORY AND SIMULATIONS, 5, 2200010 (2022). (DOI: 10.1002/adts.202200010) (abstract)
Uncovering strengthening and softening mechanisms of nano-twinned CoCrFeCuNi high entropy alloys by molecular dynamics simulation, TZ Shen and HY Song and MR An and YL Li, JOURNAL OF APPLIED PHYSICS, 131, 094304 (2022). (DOI: 10.1063/5.0082835) (abstract)
Molecular Simulation of CH4 Nanoscale Behavior and Enhanced Gas Recovery in Organic-Rich Shale, Y Li and LZ Lu and JY Zhu and ZZ Yang and JH Qu and H Xue and JY Ouyang, GEOFLUIDS, 2022, 2420869 (2022). (DOI: 10.1155/2022/2420869) (abstract)
Thermal rectification in nozzle-like graphene/boron nitride nanoribbons: A molecular dynamics simulation, MZ Dehaghani and F Molaei and C Spitas and AH Mashhadzadeh, COMPUTATIONAL MATERIALS SCIENCE, 207, 111320 (2022). (DOI: 10.1016/j.commatsci.2022.111320) (abstract)
Reactive scattering of water group ions on ice surfaces with relevance to Saturn's icy moons, RW Grayson and WA Goddard and KP Giapis, ICARUS, 379, 114967 (2022). (DOI: 10.1016/j.icarus.2022.114967) (abstract)
Dynamic recrystallization in face-centered cubic particles during high- velocity impacts, DF Rojas and M Isiet and M Ponga, MECHANICS OF MATERIALS, 168, 104268 (2022). (DOI: 10.1016/j.mechmat.2022.104268) (abstract)
Ni/Ni3Al interface-dominated nanoindentation deformation and pop-in events, JJ Zhou and YL He and JC Shen and FA Essa and JG Yu, NANOTECHNOLOGY, 33, 105703 (2022). (DOI: 10.1088/1361-6528/ac3d62) (abstract)
The role of hydrogen-bond in solubilizing drugs by ionic liquids: A molecular dynamics and density functional theory study, YP Huang and DF Ouyang and YH Ji, AICHE JOURNAL, 68, e17672 (2022). (DOI: 10.1002/aic.17672) (abstract)
Investigating convective heat transfer coefficient of nanofluid Couette flow in a nanochannel by molecular dynamics simulation, S Assadi and M Kalteh and MB Motlagh, MOLECULAR SIMULATION, 48, 702-711 (2022). (DOI: 10.1080/08927022.2022.2046271) (abstract)
An atomistic study on the structural and thermodynamic properties of Al-Fe bimetallic nanoparticles during melting and solidification: The role of size and composition, G Cuba-Supanta and J Guerrero-Sanchez and J Rojas-Tapia and CV Landauro and C Rojas-Ayala and N Takeuchi, MATERIALS CHEMISTRY AND PHYSICS, 282, 125936 (2022). (DOI: 10.1016/j.matchemphys.2022.125936) (abstract)
Interface and interphase of nanocomposites tailored by covalent grafting of carbon nanotube: Hierarchical multiscale modeling, S Yang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 220, 107160 (2022). (DOI: 10.1016/j.ijmecsci.2022.107160) (abstract)
Mechanism of the motion of nanovehicles on hexagonal boron-nitride: A molecular dynamics study, M Vaezi and HN Pishkenari and A Nemati, COMPUTATIONAL MATERIALS SCIENCE, 207, 111317 (2022). (DOI: 10.1016/j.commatsci.2022.111317) (abstract)
Revealing nanoscale strain mechanisms in ion-irradiated multilayers, N Daghbouj and HS Sen and M Callisti and M Vronka and M Karlik and J Duchon and J Cech and V Havranek and T Polcar, ACTA MATERIALIA, 229, 117807 (2022). (DOI: 10.1016/j.actamat.2022.117807) (abstract)
Effect of ion irradiation on thermal conductivity of phosphorene and underlying mechanism, CH Zheng and J Yang and GF Xie and WX Zhou and T Ouyang, ACTA PHYSICA SINICA, 71, 056101 (2022). (DOI: 10.7498/aps.71.20211857) (abstract)
Evolution and Intersection of Extended Defects and Stacking Faults in 3C-SiC Layers on Si (001) Substrates by Molecular Dynamics Simulations: The Forest Dislocation Case, L Barbisan and E Scalise and A Marzegalli, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 259, 2100584 (2022). (DOI: 10.1002/pssb.202100584) (abstract)
Mechanical Resilience of Biofilms toward Environmental Perturbations Mediated by Extracellular Matrix, QT Zhang and D Nguyen and JSB Tai and X Xu and J Nijjer and X Huang and Y Li and J Yan, ADVANCED FUNCTIONAL MATERIALS, 32, 2110699 (2022). (DOI: 10.1002/adfm.202110699) (abstract)
The influence of l-aspartic acid on calcium carbonate nucleation and growth revealed by in situ liquid phase TEM, MM Longuinho and V Ramnarain and NO Pena and D Ihiawakrim and R Soria-Martinez and M Farina and O Ersen and AL Rossi, CRYSTENGCOMM, 24, 2602-2614 (2022). (DOI: 10.1039/d2ce00117a) (abstract)
Upscaled engineered functional microfibrillated cellulose flat sheet membranes for removing charged water pollutants, Z Karim and D Georgouvelas and A Svedberg and S Monti and AP Mathew, SEPARATION AND PURIFICATION TECHNOLOGY, 289, 120745 (2022). (DOI: 10.1016/j.seppur.2022.120745) (abstract)
Molecular dynamics study of fluid-fluid and solid-fluid interactions in mixed-wet shale pores, C Kim and D Devegowda, FUEL, 319, 123587 (2022). (DOI: 10.1016/j.fuel.2022.123587) (abstract)
Effect of anion and cation vacancies pairs in conduct of the Ba(1-3x)TiO3(1-x) and BaTi(1-3x2)O3(1-x) (x = 0.0033) as a memristor, N Ertekin and S Rezaee, MATERIALS TODAY COMMUNICATIONS, 31, 103333 (2022). (DOI: 10.1016/j.mtcomm.2022.103333) (abstract)
High-throughput generation of potential energy surfaces for solid interfaces, M Wolloch and G Losi and O Chehaimi and F Yalcin and M Ferrario and MC Righi, COMPUTATIONAL MATERIALS SCIENCE, 207, 111302 (2022). (DOI: 10.1016/j.commatsci.2022.111302) (abstract)
Effects of interatomic potential on fracture behaviour in single- and bicrystalline tungsten, P Hiremath and S Melin and E Bitzek and PAT Olsson, COMPUTATIONAL MATERIALS SCIENCE, 207, 111283 (2022). (DOI: 10.1016/j.commatsci.2022.111283) (abstract)
Atomistic structure and anomalous heat capacity of low-density liquid carbon: Molecular dynamics study with machine learning potential, N Orekhov and M Logunov, CARBON, 192, 179-186 (2022). (DOI: 10.1016/j.carbon.2022.02.058) (abstract)
Deformation twinning to dislocation slip transition in single-crystal tantalum under dynamic compression, MX Tang and C Li and Y Cai and SN Luo, JOURNAL OF MATERIALS SCIENCE, 57, 6026-6038 (2022). (DOI: 10.1007/s10853-022-06975-6) (abstract)
Ordering hard-sphere particle suspensions by medium crystallization: Effect of size and interaction strength, V Gimenez-Pinto, PHYSICAL REVIEW E, 105, L032601 (2022). (DOI: 10.1103/PhysRevE.105.L032601) (abstract)
Effect of Twin Boundary Density on Mechanical Behavior of Al0.1CoCrFeNi High-Entropy Alloy by Molecular Dynamics Simulation, LM Zhang and H Xin and D Zhao and ZQ Li and SG Ma, FRONTIERS IN MATERIALS, 9, 849051 (2022). (DOI: 10.3389/fmats.2022.849051) (abstract)
Effects of transverse geometry on the thermal conductivity of Si and Ge nanowires, HR Heris and M Kateb and SI Erlingsson and A Manolescu, SURFACES AND INTERFACES, 30, 101834 (2022). (DOI: 10.1016/j.surfin.2022.101834) (abstract)
MaMiCo: Non-local means and POD filtering with flexible data-flow for molecular-continuum HPC flow simulation, P Jarmatz and F Maurer and H Wittenberg and P Neumann, JOURNAL OF COMPUTATIONAL SCIENCE, 61, 101617 (2022). (DOI: 10.1016/j.jocs.2022.101617) (abstract)
Twins and grain boundaries-dominated the reverse Bauschinger effect and tension- compression asymmetry, JJ Zhou and JC Shen and FA Essa and JG Yu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 18, 15-28 (2022). (DOI: 10.1016/j.jmrt.2022.02.080) (abstract)
The shock forming process of Cu50Zr50 metallic glasses studied via molecular dynamics simulation, JC Zhang and XY Wang and M Zhang and L Deng and P Gong, JOURNAL OF NON-CRYSTALLINE SOLIDS, 584, 121518 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121518) (abstract)
Uncovering the role of nanoscale precipitates on martensitic transformation and superelasticity, S Tripathi and KG Vishnu and MS Titus and A Strachan, ACTA MATERIALIA, 229, 117790 (2022). (DOI: 10.1016/j.actamat.2022.117790) (abstract)
Study on the structural properties of refining slags by molecular dynamics with deep learning potential, YH Sun and M Tan and T Li and JG Li and B Shang, JOURNAL OF MOLECULAR LIQUIDS, 353, 118787 (2022). (DOI: 10.1016/j.molliq.2022.118787) (abstract)
Size and stoichiometric dependence of thermal conductivities of InxGa1-xN: A molecular dynamics study, BW Wang and XF Yan and HJ Yan and YQ Cai, COMPUTATIONAL MATERIALS SCIENCE, 207, 111321 (2022). (DOI: 10.1016/j.commatsci.2022.111321) (abstract)
Non-equilibrium free-energy calculation of phase-boundaries using LAMMPS, S Cajahuaringa and A Antonelli, COMPUTATIONAL MATERIALS SCIENCE, 207, 111275 (2022). (DOI: 10.1016/j.commatsci.2022.111275) (abstract)
Ion transport in ionic liquid/poly(vinylidene fluoride) system under electric fields: A molecular dynamics simulation, MH Qu and SS Li and J Chen and YQ Xiao and JJ Xiao, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 642, 128328 (2022). (DOI: 10.1016/j.colsurfa.2022.128328) (abstract)
Coarse-Grained Dynamically Accurate Simulations of Ionic Liquids: pyr14TFSI and EMIMBF4, TD Stoffel and JB Haskins and JW Lawson and S Markutsya, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 1819-1829 (2022). (DOI: 10.1021/acs.jpcb.1c08107) (abstract)
Comparison of the compressible mu(I) class of models and non-local models with the discrete element method for steady fully developed flow of cohesionless granular materials through a vertical channel, B Debnath and V Kumaran and KK Rao, JOURNAL OF FLUID MECHANICS, 937, A33 (2022). (DOI: 10.1017/jfm.2022.119) (abstract)
Aligned structures of mesogenic motifs in epoxy resin and their thermal conductivities, M Lee and MY Ha and M Lee and JH Kim and SD Kim and I Kim and WB Lee, NANOSCALE ADVANCES, 4, 1970-1978 (2022). (DOI: 10.1039/d1na00896j) (abstract)
Finite-size scaling and thermodynamics of model supercooled liquids: long-range concentration fluctuations and the role of attractive interactions, A Banerjee and M Sevilla and JF Rudzinski and R Cortes- Huerto, SOFT MATTER, 18, 2373-2382 (2022). (DOI: 10.1039/d2sm00089j) (abstract)
Molecular Dynamics Simulations and Experimental Studies of the Microstructure and Mechanical Properties of a Silicone Oil/Functionalized Ionic Liquid-Based Magnetorheological Fluid, PH Zhao and Y Tong and N Ma and BG Han and XF Dong and M Qi, ACS APPLIED MATERIALS & INTERFACES, 14, 10987-10997 (2022). (DOI: 10.1021/acsami.1c23925) (abstract)
Molecular dynamics investigation on mechanical behaviour and phase transition of nanocrystalline NiTi shape memory alloy containing amorphous surface, M Wang and SY Jiang and YQ Zhang and D Sun and BY Yan, APPLIED SURFACE SCIENCE, 587, 152871 (2022). (DOI: 10.1016/j.apsusc.2022.152871) (abstract)
An atomistic study of the influence of carbon on the core structure of screw dislocation in BCC Fe and its consequences on non-Schmid behavior, SS Sarangi and AK Kanjarla, MATERIALS TODAY COMMUNICATIONS, 31, 103285 (2022). (DOI: 10.1016/j.mtcomm.2022.103285) (abstract)
Investigation of molecular mechanisms of polyvinylidene fluoride under the effects of temperature, electric poling, and mechanical stretching using molecular dynamics simulations, J Yang and XH Yao and ZX Meng, POLYMER, 245, 124691 (2022). (DOI: 10.1016/j.polymer.2022.124691) (abstract)
Revealing the size effect mechanism of reversible grain boundary migration in nanocrystalline coppers: Molecular dynamics simulations and a refined disconnection model, AP Hua and JH Zhao and J Zhang and PS Yu and N Wei and WL Guo, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 161, 104832 (2022). (DOI: 10.1016/j.jmps.2022.104832) (abstract)
LAMMPS lb/fluid fix version 2: Improved hydrodynamic forces implemented into LAMMPS through a lattice-Boltzmann fluid, C Denniston and N Afrasiabian and MG Cole-Andre and FE Mackay and STT Ollila and T Whitehead, COMPUTER PHYSICS COMMUNICATIONS, 275, 108318 (2022). (DOI: 10.1016/j.cpc.2022.108318) (abstract)
Deformation mechanism of copper reinforced by three-dimensional graphene under torsion and tension, JM Li and YX Xu and MC Wang and FL Zhu and JX Hu and CZF Feng and YH Huang and X Zhang and NQ Zhao and CN He, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 025004 (2022). (DOI: 10.1088/1361-651X/ac40d2) (abstract)
Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations, NJ Chen and SY Hu and W Setyawan and B Gwalani and PV Sushko and SN Mathaudhu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 025012 (2022). (DOI: 10.1088/1361-651X/ac44a5) (abstract)
Molecular dynamics simulations of radiation damage in YBa2Cu3O7, RL Gray and MJD Rushton and ST Murphy, SUPERCONDUCTOR SCIENCE & TECHNOLOGY, 35, 035010 (2022). (DOI: 10.1088/1361-6668/ac47dc) (abstract)
On the Effect of Adhesive Strength and Scratching Depth on Material Transfer During Nanoscale Scratching, L Ma and R Aghababaei, TRIBOLOGY LETTERS, 70, 26 (2022). (DOI: 10.1007/s11249-021-01558-z) (abstract)
Effect of cutting parameters on the depth of subsurface deformed layers of single gamma-TiAl alloy during nano-cutting process, JY Li and YX Sun and HC Xie and WH Zhao and CY Xu and JH Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 189 (2022). (DOI: 10.1007/s00339-022-05297-3) (abstract)
Water vapor condensation on binary mixed substrates: A molecular dynamics study, ZJ Wang and SY Wang and DQ Wang and YR Yang and XD Wang and DJ Lee, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 184, 122281 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122281) (abstract)
Elaborate manipulation on CNT intertube heat transport by using a polymer knob, L Qiu and FC Li and N Zhu and YH Feng and XX Zhang and XH Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 184, 122280 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122280) (abstract)
Asymmetrical carbon nanotubes exhibit opposing thermal rectification behaviors under different heat baths, WJ Chen and BA Feng and C Shao and J Yang and LW Fan and WL Ong and IL Chang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 184, 122341 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122341) (abstract)
A classical density functional approach to depletion interaction of Lennard-Jones binary mixtures, Y Chen and W Chen and XS Chen, COMMUNICATIONS IN THEORETICAL PHYSICS, 74, 035602 (2022). (DOI: 10.1088/1572-9494/ac4511) (abstract)
The study of heat flux and external electric field effects on carbon nanotube behavior as an atomic nano-pump, M Shahryari and A Nazari- Golshan and SS Nourazar, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 218 (2022). (DOI: 10.1007/s00339-022-05340-3) (abstract)
Molecular Dynamics Simulations of Metal Electrode/Molten LiCl-KCl-UCl3 Mixtures Interface, Y Yang and JH Lan and B Liang and D Wang and LM Chen and M Zhang and CS Jiao and GX Wang and R Geldiyev and YF Li and ZH Zheng and Y Sun and WT Zhou and WQ Shi, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 032503 (2022). (DOI: 10.1149/1945-7111/ac579a) (abstract)
A machine-learning-based investigation on the mechanical/failure response and thermal conductivity of semiconducting BC2N monolayers, B Mortazavi and IS Novikov and AV Shapeev, CARBON, 188, 431-441 (2022). (DOI: 10.1016/j.carbon.2021.12.039) (abstract)
Prismatic edge dislocations in graphite, JG McHugh and P Mouratidis and A Impellizzeri and K Jolley and D Erbahar and CP Ewels, CARBON, 188, 401-419 (2022). (DOI: 10.1016/j.carbon.2021.11.072) (abstract)
Restructuring in bimetallic core-shell nanoparticles: Real-time observation, N Nakamura and K Matsuura and A Ishii and H Ogi, PHYSICAL REVIEW B, 105, 125401 (2022). (DOI: 10.1103/PhysRevB.105.125401) (abstract)
Thermal Cloaking in Nanoscale Porous Silicon Structure by Molecular Dynamics, J Zhang and HC Zhang and YY Li and Q Wang and WB Sun, ENERGIES, 15, 1827 (2022). (DOI: 10.3390/en15051827) (abstract)
Experimental and modeling studies of the effects of nanoclay on the oil behaviors in a water-sand system, R Iravani and CJ An and M Mohammadi and K Lee and KQ Zhang, ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH (2022). (DOI: 10.1007/s11356-022-19150-w) (abstract)
Defective TiO2 with increased photocatalytic activity synthesized by the TiO2/Ti interfacial reaction method, FG Qi and ZW Yang and QW Qiu and Y Wang and HJ Li, SURFACES AND INTERFACES, 30, 101828 (2022). (DOI: 10.1016/j.surfin.2022.101828) (abstract)
Origin of enhanced thermal atomic layer etching of amorphous HfO2, R Mullins and JJG Moreno and M Nolan, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 40, 022604 (2022). (DOI: 10.1116/6.0001614) (abstract)
Deciphering Ethanol-Driven Swelling, Rupturing, Aggregation, and Fusion of Lipid Vesicles Using Coarse-Grained Molecular Dynamics Simulations, Shobhna and HK Kashyap, LANGMUIR, 38, 2445-2459 (2022). (DOI: 10.1021/acs.langmuir.1c02763) (abstract)
Role of Local Structure in the Enhanced Dynamics of Deformed Glasses, ET Yang and RA Riggleman, PHYSICAL REVIEW LETTERS, 128, 097801 (2022). (DOI: 10.1103/PhysRevLett.128.097801) (abstract)
The Effects of the Temperature and Termination(-O) on the Friction and Adhesion Properties of MXenes Using Molecular Dynamics Simulation, Y Deng and Y Chen and HX Liu and X Yan, NANOMATERIALS, 12, 798 (2022). (DOI: 10.3390/nano12050798) (abstract)
Derivation of a constitutive model for the rheology of jammed soft suspensions from particle dynamics, N Cuny and R Mari and E Bertin, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2022, 033206 (2022). (DOI: 10.1088/1742-5468/ac50b3) (abstract)
Relaxation and Strain-Hardening Relationships in Highly Rejuvenated Metallic Glasses, XD Yuan and D Sopu and KK Song and J Eckert, MATERIALS, 15, 1702 (2022). (DOI: 10.3390/ma15051702) (abstract)
Theoretical Insights into Impact of Electrode and Electrolyte Over Li- Air Battery, J Fiates and G Doubek, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 030521 (2022). (DOI: 10.1149/1945-7111/ac59f6) (abstract)
Torsional Properties of Bundles with Randomly Packed Carbon Nanotubes, HQ Wei and HZJ Ting and YJ Gong and CF Lue and OE Glukhova and HF Zhan, NANOMATERIALS, 12, 760 (2022). (DOI: 10.3390/nano12050760) (abstract)
Self-phoretic Brownian dynamics simulations, S Roca-Bonet and M Ripoll, EUROPEAN PHYSICAL JOURNAL E, 45, 25 (2022). (DOI: 10.1140/epje/s10189-022-00177-3) (abstract)
Annihilation Mechanism of Low-Angle Grain Boundary in Nanocrystalline Metals, GF Zhou and QS Huang and YB Chen and XQ Yu and HF Zhou, METALS, 12, 451 (2022). (DOI: 10.3390/met12030451) (abstract)
Machine-Learning-Based Model of Elastic-Plastic Deformation of Copper for Application to Shock Wave Problem, AE Mayer and MV Lekanov and NA Grachyova and EV Fomin, METALS, 12, 402 (2022). (DOI: 10.3390/met12030402) (abstract)
Enhanced Thermal Transport Properties of Graphene/SiC Heterostructures on Nuclear Reactor Cladding Material: A Molecular Dynamics Insight, L Wu and XY Sun and F Gong and JY Luo and CY Yin and ZP Sun and R Xiao, NANOMATERIALS, 12, 894 (2022). (DOI: 10.3390/nano12060894) (abstract)
Simulation and Experimental Study of the Multisized Silver Nanoparticles Sintering Process Based on Molecular Dynamics, MF Gu and TT Liu and XZ Xiao and G Li and WH Liao, NANOMATERIALS, 12, 1030 (2022). (DOI: 10.3390/nano12061030) (abstract)
Micromechanism of Plastic Accumulation and Damage Initiation in Bearing Steels under Cyclic Shear Deformation: A Molecular Dynamics Study, YC Sun and HR Cao and XK Wei, MACHINES, 10, 199 (2022). (DOI: 10.3390/machines10030199) (abstract)
Modeling of Transport Properties of Aqueous Sucrose Solutions by the Molecular Dynamics Method, VI Deshchenya and ND Kondratyuk and AV Lankin and GE Norman, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 556-563 (2022). (DOI: 10.1134/S0036024422030086) (abstract)
Self-adaptive behavior of nunchakus-like tracer induced by active Brownian particles, YQ Xia and GQ Feng and ZL Shen, CHINESE PHYSICS B, 31, 040204 (2022). (DOI: 10.1088/1674-1056/ac29b1) (abstract)
Deformation Mechanism of Depositing Amorphous Cu-Ta Alloy Film via Nanoindentation Test, WB Li and X Wang and XB Feng and Y Du and X Zhang and Y Xie and XM Chen and Y Lu and WD Wang, NANOMATERIALS, 12, 1022 (2022). (DOI: 10.3390/nano12061022) (abstract)
Nanoarchitectonics of Illite-Based Materials: Effect of Metal Oxides Intercalation on the Mechanical Properties, JW Jia and DY Wu and Y Ren and JY Lin, NANOMATERIALS, 12, 997 (2022). (DOI: 10.3390/nano12060997) (abstract)
Devising Bone Molecular Models at the Nanoscale: From Usual Mineralized Collagen Fibrils to the First Bone Fibers Including Hydroxyapatite in the Extra-Fibrillar Volume, ACS Alcantara and LC Felix and DS Galvao and P Sollero and MS Skaf, MATERIALS, 15, 2274 (2022). (DOI: 10.3390/ma15062274) (abstract)
A generalizable machine learning potential of Ag-Au nanoalloys and its application to surface reconstruction, segregation and diffusion, YN Wang and LF Zhang and B Xu and XY Wang and H Wang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 025003 (2022). (DOI: 10.1088/1361-651X/ac4002) (abstract)
Thermal barrier coatings for cellulosic substrates: A statistically designed molecular dynamics study of the coating formulation effects on thermal conductivity, M Mansourian-Tabaei and A Asiaee and B Hutton- Prager and S Nouranian, APPLIED SURFACE SCIENCE, 587, 152879 (2022). (DOI: 10.1016/j.apsusc.2022.152879) (abstract)
Insight into the nanostructure of "water in salt " solutions: A SAXS/WAXS study on imide-based lithium salts aqueous solutions, XY Liu and SC Lee and S Seifer and RE Winans and L Cheng and Y Z and T Li, ENERGY STORAGE MATERIALS, 45, 696-703 (2022). (DOI: 10.1016/j.ensm.2021.12.016) (abstract)
Trapping probabilities of multiple rings in end-linked gels, K Hagita and T Murashima and M Ebe and T Isono and T Satoh, POLYMER, 245, 124683 (2022). (DOI: 10.1016/j.polymer.2022.124683) (abstract)
Tuning the shell structure deformation of APS thermal barrier coatings: A molecular dynamics study, SF Zhong and JW Jiang, AIP ADVANCES, 12, 035001 (2022). (DOI: 10.1063/5.0074938) (abstract)
Tensile mechanical properties of CoCrFeNiTiAl high entropy alloy via molecular dynamics simulations, ZH Sun and J Zhang and GX Xin and L Xie and LC Yang and Q Peng, INTERMETALLICS, 142, 107444 (2022). (DOI: 10.1016/j.intermet.2021.107444) (abstract)
Interaction between < c > dislocation loop and {10(1)over-bar2} twin boundary in magnesium, J Tang and CL Xu and ZK Li and XB Tian and WT Jiang and QY Wang and HD Fan, JOURNAL OF NUCLEAR MATERIALS, 560, 153495 (2022). (DOI: 10.1016/j.jnucmat.2021.153495) (abstract)
Ionization-induced defect annealing by fission product ions in SiC and its implication for UO2-SiC composite fuels, DX Guo and HF Gong and L Li and J Wen and YR Xie and QS Ren and YH Liao and T Liu, JOURNAL OF NUCLEAR MATERIALS, 560, 153474 (2022). (DOI: 10.1016/j.jnucmat.2021.153474) (abstract)
Molecular modeling of the thermal poling of sodium aluminosilicate glasses, P Ammu and M Reveil and A Tandia, JOURNAL OF NON-CRYSTALLINE SOLIDS, 584, 121524 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121524) (abstract)
The pH dependence of emulsifying properties for glutathione disulfide at oil-water interfaces, MF Liu and H Mo and QY Gao and L Yuan, BIOPHYSICAL CHEMISTRY, 282, 106748 (2022). (DOI: 10.1016/j.bpc.2021.106748) (abstract)
Effect of He on the hardness and incipient plasticity of W films during nanoindentation, ZZ Wang and TJ Xia and YZ Shi and ZY Jiang and KG Zhu, JOURNAL OF NUCLEAR MATERIALS, 560, 153478 (2022). (DOI: 10.1016/j.jnucmat.2021.153478) (abstract)
Molecular Dynamics Simulations of Nanoindentation of CuNi Alloy, B Han and C Zhang and MX Shi, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 14, 2250011 (2022). (DOI: 10.1142/S1758825122500119) (abstract)
Computer simulation of the packing of nanoparticles, L Wang and KJ Dong and CC Wang and RP Zou and ZY Zhou and AB Yu, POWDER TECHNOLOGY, 401, 117317 (2022). (DOI: 10.1016/j.powtec.2022.117317) (abstract)
Pressure and shear rate effects on viscosity and structure of imidazolium-based ionic liquids, K Bernardino and MCC Ribeiro, FLUID PHASE EQUILIBRIA, 554, 113345 (2022). (DOI: 10.1016/j.fluid.2021.113345) (abstract)
Elastic Dipoles in Crystal and Glassy Aluminum and High-Entropy Fe20Ni20Cr20Co20Cu20 Alloy, RA Konchakov and AS Makarov and AS Aronin and NP Kobelev and VA Khonik, JETP LETTERS, 115, 280-285 (2022). (DOI: 10.1134/S0021364022100095) (abstract)
Simulation on microstructure evolution and mechanical properties of Mg-Y alloys: Effect of trace Y, W Liu and BQ Wu and HR Liu and RS Liu and YF Mo and ZA Tian and ZY Hou and TF Xi and ZY Wan and CX Huang and X Chen, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 32, 812-823 (2022). (DOI: 10.1016/S1003-6326(22)65835-7) (abstract)
Atoms to fibers: Identifying novel processing methods in the synthesis of pitch-based carbon fibers, A Jana and TS Zhu and YM Wang and JJ Adams and LT Kearney and AK Naskar and JC Grossman and N Ferralis, SCIENCE ADVANCES, 8, eabn1905 (2022). (DOI: 10.1126/sciadv.abn1905) (abstract)
SLIDING FRICTION BETWEEN AMORPHOUS COTTON FIBER AND CHROMIUM SURFACES: A MOLECULAR DYNAMICS STUDY, Z Yan and KX Jiang and PW Fan and WJ Fang and CZ Zhu and P Pan and H Cao and YQ Zhang, CELLULOSE CHEMISTRY AND TECHNOLOGY, 56, 215-225 (2022). (DOI: 10.35812/CelluloseChemTechnol.2022.56.20) (abstract)
Genetic programming-assisted micromechanical models of graphene origami-enabled metal metamaterials, SY Zhao and YY Zhang and YH Zhang and W Zhang and J Yang and S Kitipornchai, ACTA MATERIALIA, 228, 117791 (2022). (DOI: 10.1016/j.actamat.2022.117791) (abstract)
Nonequilibrium, highly inhomogeneous melting in the microcanonical ensemble, C Loyola and S Davis and J Peralta, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 595, 127045 (2022). (DOI: 10.1016/j.physa.2022.127045) (abstract)
Stable electrode-electrolyte interfaces constructed by fluorine- and nitrogen-donating ionic additives for high-performance lithium metal batteries, S Kim and SO Park and MY Lee and JA Lee and I Kristanto and TK Lee and D Hwang and J Kim and TU Wi and HW Lee and SK Kwak and NS Choi, ENERGY STORAGE MATERIALS, 45, 1-13 (2022). (DOI: 10.1016/j.ensm.2021.10.031) (abstract)
Study on the relationship between surface and dislocation of nanoporous copper under cyclic shear loading, YF Wang and WB Bi and L Deng and XM Zhang and JF Tang and L Wang, AIP ADVANCES, 12, 035318 (2022). (DOI: 10.1063/5.0085569) (abstract)
Prediction of the adsorption properties of liquid at solid surfaces with molecular scale surface roughness via encoding-decoding convolutional neural networks, GY Li and YT Guo and T Mabuchi and D Surblys and T Ohara and T Tokumasu, JOURNAL OF MOLECULAR LIQUIDS, 349, 118489 (2022). (DOI: 10.1016/j.molliq.2022.118489) (abstract)
A machine learning inversion scheme for determining interaction from scattering, MC Chang and CH Tung and SY Chang and JM Carrillo and YY Wang and BG Sumpter and GR Huang and C Do and WR Chen, COMMUNICATIONS PHYSICS, 5, 46 (2022). (DOI: 10.1038/s42005-021-00778-y) (abstract)
Transport coefficients of gel electrolytes: A molecular dynamics simulation study, K Kiyohara and M Tamura, JOURNAL OF CHEMICAL PHYSICS, 156, 084905 (2022). (DOI: 10.1063/5.0081118) (abstract)
Hydrogen-bonding and nuclear quantum effects in clays, PKJ Kurapothula and S Shepherd and DM Wilkins, JOURNAL OF CHEMICAL PHYSICS, 156, 084702 (2022). (DOI: 10.1063/5.0083075) (abstract)
Nonequilibrium free energy during polymer chain growth, M Bley and J Dzubiella, JOURNAL OF CHEMICAL PHYSICS, 156, 084902 (2022). (DOI: 10.1063/5.0080786) (abstract)
On the deformation and failure mechanisms of hydrogen alloyed metallic glasses, Y Teng and Y Song and SJ Xie and ZD Sha, JOURNAL OF APPLIED PHYSICS, 131, 085104 (2022). (DOI: 10.1063/5.0081277) (abstract)
Unveiling the role of glassy nanodomains in strength and plasticity of crystal-glass nanocomposites via atomistic simulation, KF Gan and ZM Li, JOURNAL OF APPLIED PHYSICS, 131, 085109 (2022). (DOI: 10.1063/5.0080746) (abstract)
Role of density and electrostatic interactions in the viscosity and non-newtonian behavior of ionic liquids - a molecular dynamics study, K Bernardino and MCC Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 6866-6879 (2022). (DOI: 10.1039/d1cp05692a) (abstract)
Ultra-high strength yet superplasticity in a hetero-grain-sized nanocrystalline Au nanowire, LB Fu and DL Kong and CP Yang and J Teng and Y Lu and YZ Guo and G Yang and X Yan and P Liu and MW Chen and Z Zhang and LH Wang and XD Han, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 101, 95-106 (2022). (DOI: 10.1016/j.jmst.2021.05.063) (abstract)
Efficient Reaction Space Exploration with ChemTraYzer-TAD, L Krep and IS Roy and W Kopp and F Schmalz and C Huang and K Leonhard, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 1-13 (2022). (DOI: 10.1021/acs.jcim.1c01197) (abstract)
DFT, MD simulations and experimental analysis of adsorptive complexation and isotope separation of gadolinium ion with macrocyclic crown ether embedded polymeric resin, A Boda and P Sahu and AKS Deb and SM Ali, SEPARATION AND PURIFICATION TECHNOLOGY, 289, 120709 (2022). (DOI: 10.1016/j.seppur.2022.120709) (abstract)
The Effect of Compression on the Void Coalescence under Strong Dynamic Loading, RC Tu and N Wei and YM Pei and Y Liu and FG Zhang and DS Zhang, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2022, 9990161 (2022). (DOI: 10.1155/2022/9990161) (abstract)
Avalanches, Clusters, and Structural Change in Cyclically Sheared Silica Glass, H Bhaumik and G Foffi and S Sastry, PHYSICAL REVIEW LETTERS, 128, 098001 (2022). (DOI: 10.1103/PhysRevLett.128.098001) (abstract)
Molecular dynamics simulation of Polyacrylonitrile membrane performance in an aqueous environment for water purification, ZY Zhang and JF Gou and XY Zhang and ZQ Wang and N Xue and G Wang and R Sabetvand and D Toghraie, JOURNAL OF WATER PROCESS ENGINEERING, 47, 102678 (2022). (DOI: 10.1016/j.jwpe.2022.102678) (abstract)
Internal friction in complex ferroelastic twin patterns, XM He and SZ Li and XD Ding and J Sun and S Kustov and EKH Salje, ACTA MATERIALIA, 228, 117787 (2022). (DOI: 10.1016/j.actamat.2022.117787) (abstract)
Atomic scale simulation of the strain rate and temperature dependence of crack growth and stacking faults in zirconium, V Podgurschi and DJM King and K Luo and MR Wenman, COMPUTATIONAL MATERIALS SCIENCE, 206, 111220 (2022). (DOI: 10.1016/j.commatsci.2022.111220) (abstract)
Atomistic simulations of ettringite and its aqueous interfaces: Structure and properties revisited with the modified ClayFF force field, EV Tararushkin and VV Pisarev and AG Kalinichev, CEMENT AND CONCRETE RESEARCH, 156, 106759 (2022). (DOI: 10.1016/j.cemconres.2022.106759) (abstract)
Behavior of Linear and Nonlinear Dimensionality Reduction for Collective Variable Identification of Small Molecule Solution-Phase Reactions, HM Le and S Kumar and N May and E Martinez-Baez and R Sundararaman and B Krishnamoorthy and AE Clark, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 1286-1296 (2022). (DOI: 10.1021/acs.jctc.1c00983) (abstract)
Size-Dependent Strain Relaxation in InAs Quantum Dots on Top of GaAs(111)A Nanopillars, T Riedl and VS Kunnathully and A Trapp and T Langer and D Reuter and JKN Lindner, ADVANCED MATERIALS INTERFACES, 9, 2102159 (2022). (DOI: 10.1002/admi.202102159) (abstract)
The Viscosity of Methane in Organic Slit Nanopore of Gas-Bearing Shale by Molecular Dynamic Simulation, DC Liu and XF Chen and N Jia and ZM Du and Y Tang and P Yue and YY Zhou, GEOFLUIDS, 2022, 2515152 (2022). (DOI: 10.1155/2022/2515152) (abstract)
Insights into thermal characteristics of spiral carbon-based nanomaterials: From heat transport mechanisms to tunable thermal diode behavior, A Sharifian and T Karbaschi and A Rajabpour and M Baghani and JY Wu and M Baniassadi, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 189, 122719 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122719) (abstract)
Fatigue and its effect on the piezopotential properties of gallium nitride nanowires, J Zhang and Y Du, NANOTECHNOLOGY, 33, 095401 (2022). (DOI: 10.1088/1361-6528/ac3c7b) (abstract)
Passive Oxide Film Growth Observed On the Atomic Scale, XB Chen and ZY Liu and DX Wu and N Cai and XH Sun and DN Zakharov and S Hwang and D Su and GF Wang and GW Zhou, ADVANCED MATERIALS INTERFACES, 9, 2102487 (2022). (DOI: 10.1002/admi.202102487) (abstract)
Effect of repeated nanoindentations on the deformation of potassium dihydrogen phosphate crystals, SY Yang and LC Zhang and ZH Wu, CERAMICS INTERNATIONAL, 48, 9595-9601 (2022). (DOI: 10.1016/j.ceramint.2021.12.157) (abstract)
Chemical affinity can govern notch-tip brittle-to-ductile transition in metallic glasses, M Ghaemi and M Jafary-Zadeh and KH Khoo and HJ Gao, EXTREME MECHANICS LETTERS, 52, 101651 (2022). (DOI: 10.1016/j.eml.2022.101651) (abstract)
Atomistic insights into the toughening role of surface-treated boron nitride nanosheets in PLA-based nanocomposites, S Rastegar and A Montazeri, EUROPEAN POLYMER JOURNAL, 168, 111071 (2022). (DOI: 10.1016/j.eurpolymj.2022.111071) (abstract)
Atomistic simulations of the deformation behavior of an Nb nanowire emb e dde d in a NiTi shape memory alloy, JS Lee and WS Ko and B Grabowski, ACTA MATERIALIA, 228, 117764 (2022). (DOI: 10.1016/j.actamat.2022.117764) (abstract)
A molecular dynamics survey study of impact-induced amorphization in yttria nanoparticles, AH Moyers and DW Davies and MF Becker and D Kovar, JOURNAL OF AEROSOL SCIENCE, 162, 105976 (2022). (DOI: 10.1016/j.jaerosci.2022.105976) (abstract)
Advancing the Mechanical Performance of Glasses: Perspectives and Challenges, L Wondraczek and E Bouchbinder and A Ehrlicher and JC Mauro and R Sajzew and MM Smedskjaer, ADVANCED MATERIALS, 34, 2109029 (2022). (DOI: 10.1002/adma.202109029) (abstract)
Chemical and molecular structure transformations in atomistic conformation of cellulose nanofibers under thermal environment, V Pakharenko and OAT Dias and S Mukherjee and S Konar and CV Singh and K Oksman and M Sain, NPJ MATERIALS DEGRADATION, 6, 16 (2022). (DOI: 10.1038/s41529-022-00224-6) (abstract)
Self-Healing Mechanism of Lithium in Lithium Metal, JY Jiao and GM Lai and L Zhao and JZ Lu and QD Li and XQ Xu and Y Jiang and YB He and CY Ouyang and F Pan and H Li and JX Zheng, ADVANCED SCIENCE, 9, 2105574 (2022). (DOI: 10.1002/advs.202105574) (abstract)
High directional water transport graphene oxide biphilic stack, M Moulod and S Moghaddam, MOLECULAR SIMULATION, 48, 621-630 (2022). (DOI: 10.1080/08927022.2022.2042529) (abstract)
Electromagnetic bioeffects: a multiscale molecular simulation perspective, BB Noble and N Todorova and I Yarovsky, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 6327-6348 (2022). (DOI: 10.1039/d1cp05510k) (abstract)
Atomic-scale insights on the formation of ordered arrays of edge dislocations in Ge/Si(001) films via molecular dynamics simulations, L Barbisan and A Marzegalli and F Montalenti, SCIENTIFIC REPORTS, 12, 3235 (2022). (DOI: 10.1038/s41598-022-07206-3) (abstract)
The influence of tail chain length on oil film detachment: C(2n)TAB series (n=4-9), LX Zhou and YG Yan and WH Song, PETROLEUM SCIENCE AND TECHNOLOGY, 40, 2600-2613 (2022). (DOI: 10.1080/10916466.2022.2046607) (abstract)
Quantifying bond rupture during indentation fracture of soft polymer networks using molecular mechanophores, JNM Boots and DW te Brake and JM Clough and J Tauber and J Ruiz-Franco and TE Kodger and J van der Gucht, PHYSICAL REVIEW MATERIALS, 6, 025605 (2022). (DOI: 10.1103/PhysRevMaterials.6.025605) (abstract)
Ultrafast visualization of incipient plasticity in dynamically compressed matter, MZ Mo and MX Tang and ZJ Chen and JR Peterson and XZ Shen and JK Baldwin and M Frost and M Kozina and A Reid and YQ Wang and JC E and A Descamps and BK Ofori-Okai and RK Li and SN Luo and XJ Wang and S Glenzer, NATURE COMMUNICATIONS, 13, 1055 (2022). (DOI: 10.1038/s41467-022-28684-z) (abstract)
Rejuvenation of plasticity via deformation graining in magnesium, BY Liu and Z Zhang and F Liu and N Yang and B Li and P Chen and Y Wang and JH Peng and J Li and E Ma and ZW Shan, NATURE COMMUNICATIONS, 13, 1060 (2022). (DOI: 10.1038/s41467-022-28688-9) (abstract)
Fracture behaviors of double network elastomers with dynamic non- covalent linkages: A molecular dynamics study, RQ Zhao and Y Wang and XL Gong, POLYMER, 244, 124670 (2022). (DOI: 10.1016/j.polymer.2022.124670) (abstract)
Viscosity of macromolecules with complex architecture, VYV Rudyak and AS Sergeev and EYE Kozhunova and VV Molchanov and O Philippova and A Chertovich, POLYMER, 244, 124622 (2022). (DOI: 10.1016/j.polymer.2022.124622) (abstract)
Development of neural network potential for MD simulation and its application to TiN, T Miyagawa and K Mori and N Kato and A Yonezu, COMPUTATIONAL MATERIALS SCIENCE, 206, 111303 (2022). (DOI: 10.1016/j.commatsci.2022.111303) (abstract)
Compositional trends in surface enhanced diffusion in lead silicate glasses, A Annamareddy and M Molina-Ruiz and D Horton-Bailey and F Hellman and YH Li and L Yu and D Morgan, COMPUTATIONAL MATERIALS SCIENCE, 206, 111304 (2022). (DOI: 10.1016/j.commatsci.2022.111304) (abstract)
The mechanical property and micro-mechanism of nanoparticle-contained graphene foam materials under uniaxial tension, MB Khan and C Wang and S Wang and SH Chen, COMPUTATIONAL MATERIALS SCIENCE, 206, 111277 (2022). (DOI: 10.1016/j.commatsci.2022.111277) (abstract)
Predicting Diffusion Coefficients of Binary and Ternary Supercritical Water Mixtures via Machine and Transfer Learning with Deep Neural Network, X Zhao and TF Luo and H Jin, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 8542-8550 (2022). (DOI: 10.1021/acs.iecr.2c00017) (abstract)
Theoretical estimation of dielectric loss of oxide glasses using nonequilibrium molecular dynamics simulations, S Urata and H Hijiya and K Niwano and J Matsui, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 4200-4207 (2022). (DOI: 10.1111/jace.18411) (abstract)
In situ ion irradiation of amorphous TiO2 nanotubes, C Yang and T Olsen and ML Lau and KA Smith and K Hattar and A Sen and YQ Wu and DW Hou and B Narayanan and M Long and JP Wharry and H Xiong, JOURNAL OF MATERIALS RESEARCH, 37, 1144-1155 (2022). (DOI: 10.1557/s43578-022-00516-2) (abstract)
Nanoscale Self-Wetting Driven Monatomization of Ag Nanoparticle for Excellent Photocatalytic Hydrogen Evolution, B Yan and Y He and GW Yang, SMALL, 18, 2107840 (2022). (DOI: 10.1002/smll.202107840) (abstract)
Unsupervised topological learning approach of crystal nucleation, S Becker and E Devijver and R Molinier and N Jakse, SCIENTIFIC REPORTS, 12, 3195 (2022). (DOI: 10.1038/s41598-022-06963-5) (abstract)
Multi-reward Reinforcement Learning Based Bond-Order Potential to Study Strain-Assisted Phase Transitions in Phosphorene, A Koneru and R Batra and S Manna and TD Loeffler and HR Chan and M Sternberg and A Avarca and H Singh and MJ Cherukara and SKRS Sankaranarayanan, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 1886-1893 (2022). (DOI: 10.1021/acs.jpclett.1c03551) (abstract)
Elastic response of polymer-nanoparticle composite sponges: Microscopic model for large deformations, A Sukumar and N Bachhar and A Chatterji and G Kumaraswamy, PHYSICAL REVIEW MATERIALS, 6, 025604 (2022). (DOI: 10.1103/PhysRevMaterials.6.025604) (abstract)
Elucidating Curvature-Capacitance Relationships in Carbon-Based Supercapacitors, J Seebeck and C Merlet and RH Meissner, PHYSICAL REVIEW LETTERS, 128, 086001 (2022). (DOI: 10.1103/PhysRevLett.128.086001) (abstract)
Unstable and Metastable Mesophases Can Assist in the Nucleation of Porous Crystals, AA Bertolazzo and D Dhabal and LJS Lopes and SK Walker and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3776-3786 (2022). (DOI: 10.1021/acs.jpcc.1c10611) (abstract)
The Potential Energy Hotspot: Effects of Impact Velocity, Defect Geometry, and Crystallographic Orientation, BW Hamilton and MP Kroonblawd and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3743-3755 (2022). (DOI: 10.1021/acs.jpcc.1c10226) (abstract)
Computational Prediction of Water Sorption in Facilitated Transport Membranes, XP Deng and Y Han and LC Lin and WSW Ho, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3661-3670 (2022). (DOI: 10.1021/acs.jpcc.1c09259) (abstract)
Apatite-Graphene Interface Channel-Aided Rapid and Selective H-2 Permeation, R Kukobat and M Sakai and A Furuse and H Otsuka and H Tanaka and T Hayashi and M Matsukata and K Kaneko, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3653-3660 (2022). (DOI: 10.1021/acs.jpcc.1c08928) (abstract)
Dissolution Amplification by Resonance and Cavitational Stimulation at Ultrasonic and Megasonic Frequencies, RA Arnold and SQ Dong and LW Tang and D Prentice and M Collin and JC Vega-Vila and A Hernandez and EC La Plante and K Ellison and A Kumar and S Srivastava and M Bauchy and D Simonetti and GN Sant, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3432-3442 (2022). (DOI: 10.1021/acs.jpcc.1c10968) (abstract)
Molecular dynamics simulation of defect production in Fe due to irradiation, YT Chen and K Morishita, NUCLEAR MATERIALS AND ENERGY, 30, 101150 (2022). (DOI: 10.1016/j.nme.2022.101150) (abstract)
Nanoscratching-induced plastic deformation mechanism and tribology behavior of Cu/Ta bilayer and multilayer by a molecular dynamics study, JQ Shi and JY Wang and XB Yi and Y Lu and DP Hua and Q Zhou and XL Fan, APPLIED SURFACE SCIENCE, 586, 152775 (2022). (DOI: 10.1016/j.apsusc.2022.152775) (abstract)
Atomic-level study of {1011} deformation twinning in pure Ti and Ti-5at.% Al alloy, H Zhang and BQ Wei and XQ Ou and S Ni and HG Yan and M Song, INTERNATIONAL JOURNAL OF PLASTICITY, 153, 103273 (2022). (DOI: 10.1016/j.ijplas.2022.103273) (abstract)
Peierls-Nabarro modeling of twinning dislocations in fcc metals, SSR Pulagam and A Dutta, COMPUTATIONAL MATERIALS SCIENCE, 206, 111269 (2022). (DOI: 10.1016/j.commatsci.2022.111269) (abstract)
Second nearest-neighbor modified embedded atom method interatomic potentials for Na-M-Sn (M = Cu, Mn, Ni) ternary systems, Y Kim and BJ Lee, COMPUTATIONAL MATERIALS SCIENCE, 206, 111305 (2022). (DOI: 10.1016/j.commatsci.2022.111305) (abstract)
Structure of the TiO2_MgO-Al2O3 system: Insights from molecular dynamics simulations, HL Fan and YZ Zhu and ZF Xu and RX Wang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 584, 121482 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121482) (abstract)
Functionalized graphene origami metamaterials with tunable thermal conductivity, J Cai and E Estakhrianhaghighi and A Akbarzadeh, CARBON, 191, 610-624 (2022). (DOI: 10.1016/j.carbon.2022.02.008) (abstract)
A molecular dynamics study of mechanical properties of bioinspired functionally graded Cu-Ni alloy, Y Wang and KM Niu and L Wang and WJ Xia, MOLECULAR SIMULATION, 48, 662-671 (2022). (DOI: 10.1080/08927022.2022.2042532) (abstract)
Equilibrium phases and domain growth kinetics of calamitic liquid crystals, N Birdi and TL Underwood and NB Wilding and S Puri and V Banerjee, PHYSICAL REVIEW E, 105, 024706 (2022). (DOI: 10.1103/PhysRevE.105.024706) (abstract)
Exploring the Effects of Ionic Defects on the Stability of CsPbI3 with a Deep Learning Potential, WJ Yang and JJ Li and XL Chen and YJ Feng and CC Wu and ID Gates and ZY Gao and XL Ding and JX Yao and H Li, CHEMPHYSCHEM, 23, e202100841 (2022). (DOI: 10.1002/cphc.202100841) (abstract)
Size-dependent deformation mechanisms in copper gradient nano-grained structure: A molecular dynamics simulation, CY He and XF Yang and H Chen and Y Zhang and GJ Yuan and YF Jia and XC Zhang, MATERIALS TODAY COMMUNICATIONS, 31, 103198 (2022). (DOI: 10.1016/j.mtcomm.2022.103198) (abstract)
Collapse of helium-filled voids in extreme deformation: Dislocation mechanisms, RM Flanagan and MA Meyers and SM Valone and SJ Fensin, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 839, 142712 (2022). (DOI: 10.1016/j.msea.2022.142712) (abstract)
Inducing a topological transition in graphene nanoribbon superlattices by external strain, E Flores and JD Mella and E Aparicio and RI Gonzalez and C Parra and EM Bringa and F Munoz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 7134-7143 (2022). (DOI: 10.1039/d2cp00038e) (abstract)
Higher Damping Capacities in Gradient Nanograined Metals, S Qian and YF Ni and Y Gong and F Yang and Q Tong, NANO LETTERS, 22, 1491-1496 (2022). (DOI: 10.1021/acs.nanolett.1c03600) (abstract)
Calcium silicate hydrate colloid at different humidities: Microstructure, deformation mechanism, and mechanical properties, CY Liang and Q Zheng and JY Jiang and PJM Monteiro and SF Li, ACTA MATERIALIA, 228, 117740 (2022). (DOI: 10.1016/j.actamat.2022.117740) (abstract)
In-depth analysis of reaction kinetics parameters of phenolic resin using molecular dynamics and unsupervised machine learning approach, AS Bhesania and P Kamboj and SA Peddakotla and R Kumar, COMPUTATIONAL MATERIALS SCIENCE, 206, 111215 (2022). (DOI: 10.1016/j.commatsci.2022.111215) (abstract)
Studying the soil column formation in soft soil improved by vacuum preloading via coupled scale-up CFD-DEM simulations, SN Xu and YZ Zhu and HT Cao and HL Sun and YQ Cai and J Wu, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 46, 1272-1291 (2022). (DOI: 10.1002/nag.3345) (abstract)
Diffusion of volatile organics and water in the epicuticular waxes of petunia petal epidermal cells, S Ray and BM Savoie and N Dudareva and JA Morgan, PLANT JOURNAL, 110, 658-672 (2022). (DOI: 10.1111/tpj.15693) (abstract)
Cooperative multivalent receptor binding promotes exposure of the SARS- CoV-2 fusion machinery core, AJ Pak and A Yu and ZL Ke and JAG Briggs and GA Voth, NATURE COMMUNICATIONS, 13, 1002 (2022). (DOI: 10.1038/s41467-022-28654-5) (abstract)
Principles for designing CO2 adsorption catalyst: Serving thermal conductivity as the determinant for reactivity, CZ He and HT Wang and L Fu and JR Huo and ZH Zheng and CX Zhao and M An, CHINESE CHEMICAL LETTERS, 33, 990-994 (2022). (DOI: 10.1016/j.cclet.2021.09.049) (abstract)
Sink versus tilt penetration into shaken dry granular matter: The role of the foundation, L Alonso-Llanes and G Sanchez-Colina and AJ Batista- Leyva and C Clement and E Altshuler and R Toussaint, PHYSICAL REVIEW E, 105, 024903 (2022). (DOI: 10.1103/PhysRevE.105.024903) (abstract)
Atomic-scale probing of heterointerface phonon bridges in nitride semiconductor, YH Li and RS Qi and RC Shi and JN Hu and ZT Liu and YW Sun and MQ Li and N Li and CL Song and L Wang and ZB Hao and Y Luo and QK Xue and XC Ma and P Gao, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2117027119 (2022). (DOI: 10.1073/pnas.2117027119) (abstract)
Effects of Coarse-Graining on Molecular Simulation of Craze Formation in Polymer Glass, JL Wang and PJIT t Veld and MO Robbins and T Ge, MACROMOLECULES, 55, 1267-1278 (2022). (DOI: 10.1021/acs.macromol.1c01969) (abstract)
Mechanical Size Effect of Freestanding Nanoconfined Polymer Films, GR Wang and F Najafi and K Ho and M Hamidinejad and T Cui and GC Walker and CV Singh and T Filleter, MACROMOLECULES, 55, 1248-1259 (2022). (DOI: 10.1021/acs.macromol.1c02270) (abstract)
Exploring Hf-Ta-O precipitation upon ablation of Hf-Ta-Si-C coating on C/C composites, MD Tong and CJ Chen and QG Fu and T Feng and WB Hou and JP Zhang and J Sun and L Zhou, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 42, 2586-2596 (2022). (DOI: 10.1016/j.jeurceramsoc.2022.01.054) (abstract)
Tuning Interfacial Thermal Conductance Across Metal-Organic Semiconductor Interfaces by Mixing Self-Assembled Monolayers, HZ Fan and C Yang and XY Wang, ACS APPLIED ELECTRONIC MATERIALS, 4, 718-728 (2022). (DOI: 10.1021/acsaelm.1c01125) (abstract)
Mechanofluorescent Polymer Brush Surfaces that Spatially Resolve Surface Solvation, QA Besford and H Merlitz and S Schubotz and HS Yong and S Chae and MJ Schnepf and ACG Weiss and GK Auernhammer and JU Sommer and P Uhlmann and A Fery, ACS NANO, 16, 3383-3393 (2022). (DOI: 10.1021/acsnano.2c00277) (abstract)
Highly Negative Poisson's Ratio in Thermally Conductive Covalent Organic Frameworks, A Giri and AM Evans and MA Rahman and AJH McGaughey and PE Hopkins, ACS NANO, 16, 2843-2851 (2022). (DOI: 10.1021/acsnano.1c09833) (abstract)
Predictive Theoretical Framework for Dynamic Control of Bioinspired Hybrid Nanoparticle Self-Assembly, X Qi and YD Zhao and K Lachowski and J Boese and YF Cai and O Dollar and B Hellner and L Pozzo and J Pfaendtner and J Chun and F Baneyx and CJ Mundy, ACS NANO, 16, 1919-1928 (2022). (DOI: 10.1021/acsnano.1c04923) (abstract)
Multiscale analysis of crystalline defect formation in rapid solidification of pure aluminium and aluminium-copper alloys, T Pinomaa and M Lindroos and P Jreidini and M Haapalehto and K Ammar and L Wang and S Forest and N Provatas and A Laukkanen, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 380, 20200319 (2022). (DOI: 10.1098/rsta.2020.0319) (abstract)
Nontrivial nanostructure, stress relaxation mechanisms, and crystallography for pressure-induced Si-I -> Si-II phase transformation, H Chen and VI Levitas and D Popov and N Velisavljevic, NATURE COMMUNICATIONS, 13, 982 (2022). (DOI: 10.1038/s41467-022-28604-1) (abstract)
Dynamic pull-in instability of multilayer graphene NEMSs: non-classical continuum model and molecular dynamics simulations, M Nikfar and E Taati and M Asghari, ACTA MECHANICA, 233, 991-1018 (2022). (DOI: 10.1007/s00707-021-03114-1) (abstract)
The influence of premixed interlayers on the reaction propagation in Al-Ni multilayers -An MD approach, F Schwarz and R Spolenak, JOURNAL OF APPLIED PHYSICS, 131, 075107 (2022). (DOI: 10.1063/5.0079035) (abstract)
Rapid boiling and subsequent cooling of water in ultra-thin vapor chamber: A molecular dynamics study, KL Luo and PF Ji, SURFACES AND INTERFACES, 29, 101794 (2022). (DOI: 10.1016/j.surfin.2022.101794) (abstract)
Anisotropic mechanical response, high negative thermal expansion, and outstanding dynamical stability of biphenylene monolayer revealed by machine-learning interatomic potentials, B Mortazavi and AV Shapeev, FLATCHEM, 32, 100347 (2022). (DOI: 10.1016/j.flatc.2022.100347) (abstract)
Anti-corrosion investigation of a new nitro veratraldehyde substituted imidazopyridine derivative Schiff base on mild steel surface in hydrochloric acid medium: Experimental, computational, surface morphological analysis, V Shenoy and PP Venugopal and PDR Kumari and D Chakraborty, MATERIALS CHEMISTRY AND PHYSICS, 281, 125855 (2022). (DOI: 10.1016/j.matchemphys.2022.125855) (abstract)
Atomic insights into the combustion behavior of Al nano-droplets with H2O vapor at high temperature, Y Zhao and DX Ma and FQ Zhao and SY Xu and XH Ju, APPLIED SURFACE SCIENCE, 586, 152777 (2022). (DOI: 10.1016/j.apsusc.2022.152777) (abstract)
Small molecule diffusion in poly-(olygo ethylene glycol methacrylate) based hydrogels studied by fluorescence correlation spectroscopy, K Piechocki and K Koynov and J Piechocka and K Chamerski and J Filipecki and P Maczugowska and M Kozanecki, POLYMER, 244, 124628 (2022). (DOI: 10.1016/j.polymer.2022.124628) (abstract)
Correlation between plastic rearrangements and local structure in a cyclically driven glass, S Mitra and S Marin-Aguilar and S Sastry and F Smallenburg and G Foffi, JOURNAL OF CHEMICAL PHYSICS, 156, 074503 (2022). (DOI: 10.1063/5.0077851) (abstract)
High-pressure phase behaviors of titanium dioxide revealed by a Delta- learning potential, JG Lee and CJ Pickard and BQ Cheng, JOURNAL OF CHEMICAL PHYSICS, 156, 074106 (2022). (DOI: 10.1063/5.0079844) (abstract)
Effects of parameters on titanium nitride formation at atomic level, YA Lv and D Chen, MODERN PHYSICS LETTERS B, 36, 2150583 (2022). (DOI: 10.1142/S0217984921505837) (abstract)
Molecular dynamics simulation of swelling properties of Ca- montmorillonite at high temperatures, YF Yang and JZ Wang and XY Shang and T Wang and SY Sun, ACTA PHYSICA SINICA, 71, 043102 (2022). (DOI: 10.7498/aps.71.20211565) (abstract)
Mechanism of graphene oxide laser reduction at ambient conditions: Experimental and ReaxFF study, ND Orekhov and JV Bondareva and DO Potapov and PV Dyakonov and ON Dubinin and MA Tarkhov and GD Diudbin and KI Maslakov and MA Logunov and DG Kvashnin and SA Evlashin, CARBON, 191, 546-554 (2022). (DOI: 10.1016/j.carbon.2022.02.018) (abstract)
Assessing the critical role of Re and Co addition in flow stress of Ni- based single-crystal superalloy: A molecular dynamics study, SL Liu and HJ Yang, MATERIALS TODAY COMMUNICATIONS, 31, 103296 (2022). (DOI: 10.1016/j.mtcomm.2022.103296) (abstract)
Scaling for the inverse thickness dependence of specific penetration energy in polymer thin film impact tests, YW Zhu and A Giuntoli and N Hansoge and ZQ Lin and S Keten, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 161, 104808 (2022). (DOI: 10.1016/j.jmps.2022.104808) (abstract)
Surface Diffusion Is Controlled by Bulk Fragility across All Glass Types, YH Li and A Annamareddy and D Morgan and Z Yu and B Wang and CR Cao and JH Perepezko and MD Ediger and PM Voyles and L Yu, PHYSICAL REVIEW LETTERS, 128, 075501 (2022). (DOI: 10.1103/PhysRevLett.128.075501) (abstract)
Intrinsic structure perspective for MIPS interfaces in two-dimensional systems of active Brownian particles, E Chacon and F Alarcon and J Ramirez and P Tarazona and C Valeriani, SOFT MATTER, 18, 2646-2653 (2022). (DOI: 10.1039/d1sm01493e) (abstract)
Molecular dynamics study on the strengthening mechanisms of Cr-Fe-Co-Ni high-entropy alloys based on the generalized stacking fault energy, A Jarlov and WM Ji and ZG Zhu and YY Tian and R Babicheva and R An and HL Seet and MLS Nai and K Zhou, JOURNAL OF ALLOYS AND COMPOUNDS, 905, 164137 (2022). (DOI: 10.1016/j.jallcom.2022.164137) (abstract)
Towards a comprehensive optimization of dielectric and viscoelastic performance of poly(ethylene-co-methyl acrylate) through chain sequence regulation, K Liu and H Qin and M Tian and LQ Zhang and JG Mi, POLYMER, 243, 124657 (2022). (DOI: 10.1016/j.polymer.2022.124657) (abstract)
Mechanical alloying in the Co-Fe-Ni powder mixture: Experimental study and molecular dynamics simulation, AS Rogachev and A Fourmont and DY Kovalev and SG Vadchenko and NA Kochetov and NF Shkodich and F Baras and O Politano, POWDER TECHNOLOGY, 399, 117187 (2022). (DOI: 10.1016/j.powtec.2022.117187) (abstract)
Atomic study on deformation behaviors of crystal-glass nanocomposite with a typical hierarchical structure, KF Gan and DS Yan and YJ Huang, COMPUTATIONAL MATERIALS SCIENCE, 206, 111287 (2022). (DOI: 10.1016/j.commatsci.2022.111287) (abstract)
Dynamic self-assembly of active particles in liquid crystals, RF de Souza and S Zaccheroni and M Ricci and C Zannoni, JOURNAL OF MOLECULAR LIQUIDS, 352, 118692 (2022). (DOI: 10.1016/j.molliq.2022.118692) (abstract)
Utilizing twin interfaces to reduce lattice thermal conductivity of superlattice, YG Liu and JW Zhang and GL Ren and A Chernatynskiy, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 189, 122700 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122700) (abstract)
Dissipation and adhesion hysteresis between (010) forsterite surfaces using molecular-dynamics simulation and the Jarzynski equality, BD Doan and PK Schelling, COMPUTATIONAL MATERIALS SCIENCE, 206, 111259 (2022). (DOI: 10.1016/j.commatsci.2022.111259) (abstract)
Formation of Linear Oligomers in Solid Electrolyte Interphase via Two- Electron Reduction of Ethylene Carbonate, Y Liu and Y Wu and QT Sun and BY Ma and PP Yu and L Xu and M Xie and H Yang and T Cheng, ADVANCED THEORY AND SIMULATIONS, 5, 2100612 (2022). (DOI: 10.1002/adts.202100612) (abstract)
The Shock Response and Spall Mechanism of Mg-Al-Zn Alloy: Molecular Dynamics Study, XY Yang and S Xu and LS Liu, ACTA MECHANICA SOLIDA SINICA, 35, 495-503 (2022). (DOI: 10.1007/s10338-021-00301-4) (abstract)
Length scale effect on the buckling behavior of a graphene sheets using modified couple stress theory and molecular dynamics method, F Sha'bani and S Rash-Ahmadi, ACTA MECHANICA, 233, 943-960 (2022). (DOI: 10.1007/s00707-022-03156-z) (abstract)
Anisotropic Elastic Properties of Montmorillonite With Different Layer Charge Densities and Layer Charge Distributions Through Molecular Dynamic Simulation, XY Wang and TC Han and LY Fu, FRONTIERS IN EARTH SCIENCE, 10, 854816 (2022). (DOI: 10.3389/feart.2022.854816) (abstract)
Moire induced topology and flat bands in twisted bilayer WSe2: A first- principles study, S Kundu and MH Naik and HR Krishnamurthy and M Jain, PHYSICAL REVIEW B, 105, L081108 (2022). (DOI: 10.1103/PhysRevB.105.L081108) (abstract)
Enhanced skin penetration of berberine from proniosome gel attenuates pain and inflammation in a mouse model of osteoarthritis, CK Lee and SP Zhang and G Venkatesan and Irsan and SY Chong and JW Wang and WJ Goh and T Panczyk and YZ Tay and J Hu and WK Ng and MG Wacker and WS Toh and G Pastorin, BIOMATERIALS SCIENCE, 10, 1752-1764 (2022). (DOI: 10.1039/d1bm01733k) (abstract)
Study on the effects of H on the plastic deformation behavior of grain boundaries in Nickle by MD simulation, JW Chen and YX Zhu and MS Huang and L Zhao and S Liang and SL Yuan and ZH Li, MATERIALS & DESIGN, 215, 110472 (2022). (DOI: 10.1016/j.matdes.2022.110472) (abstract)
A Step in Carbon Capture from Wet Gases: Understanding the Effect of Water on CO2 Adsorption and Diffusion in UiO-66, Y Magnin and E Dirand and A Orsikowsky and M Plainchault and V Pugnet and P Cordier and PL Llewellyn, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3211-3220 (2022). (DOI: 10.1021/acs.jpcc.1c09914) (abstract)
Adsorption of Polymer-Tethered Particles on Solid Surfaces, T Staszewski and M Borowko and P Boguta, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 1341-1351 (2022). (DOI: 10.1021/acs.jpcb.1c10418) (abstract)
How Grain Boundaries and Interfacial Electrostatic Interactions Modulate Water Desalination via Nanoporous Hexagonal Boron Nitride, BB Sharma and AG Rajan, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 1284-1300 (2022). (DOI: 10.1021/acs.jpcb.1c09287) (abstract)
Multi-scale modelling of rafting behaviour under complex stress states for Ni3Al superalloys, RZ Li and B Xie and XG Yang and YS Fan and YT Sun and DQ Shi, INTERNATIONAL JOURNAL OF PLASTICITY, 152, 103255 (2022). (DOI: 10.1016/j.ijplas.2022.103255) (abstract)
Deformation twinning in single-crystal Mg under high strain rate tensile loading: A time-resolved X-ray diffraction study, YX Li and JW Huang and D Fan and L Lu and BB Zhang and T Zhong and B Dai and SW Zhang and Y Tao and YY Zhang and S Chen and SN Luo, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 220, 107106 (2022). (DOI: 10.1016/j.ijmecsci.2022.107106) (abstract)
A reactive force field molecular dynamics study on the inception mechanism of titanium tetraisopropoxide (TTIP) conversion to titanium clusters, DY Hou and MY Feng and JL Wei and Y Wang and ACT van Duin and KH Luo, CHEMICAL ENGINEERING SCIENCE, 252, 117496 (2022). (DOI: 10.1016/j.ces.2022.117496) (abstract)
A physiochemical model for the combustion of aluminum nano-agglomerates in high-speed flows, QZ Chu and XY Chang and DP Chen, COMBUSTION AND FLAME, 237, 111739 (2022). (DOI: 10.1016/j.combustflame.2021.111739) (abstract)
Elucidating the influence of structure and Ag+ -Na+ ion-exchange on crack-resistance and ionic conductivity of Na3Al1.8Si1.65 P-1.8 O-12 glass electrolyte, SR Keshri and I Mandal and S Ganisetti and S Kasimuthumaniyan and R Kumar and A Gaddam and A Shelke and TG Ajithkumar and NN Gosvami and NMA Krishnan and AR Allu, ACTA MATERIALIA, 227, 117745 (2022). (DOI: 10.1016/j.actamat.2022.117745) (abstract)
Neural network potential for Zr-Rh system by machine learning, K Xie and C Qiao and H Shen and RY Yang and M Xu and C Zhang and YX Zheng and RJ Zhang and LY Chen and KM Ho and CZ Wang and SY Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 075402 (2022). (DOI: 10.1088/1361-648X/ac37dc) (abstract)
Anisotropic thermal conductivity and corrugated patterns in single- layer black phosphorus nanoribbon subjected to shear loading: a molecular dynamics study, M Mahnama and M Meshkinghalam and M Ozmaian, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 075403 (2022). (DOI: 10.1088/1361-648X/ac3868) (abstract)
Atomic diffusion at the Ni-Ti liquid interface using molecular dynamics simulations, R Arifin and Y Winardi and YA Wicaksono and L Poriwikawa and Darminto and A Selamat and WT Putra and M Malyadi, CANADIAN METALLURGICAL QUARTERLY, 61, 359-365 (2022). (DOI: 10.1080/00084433.2022.2039869) (abstract)
Oxygen-Terminated Nb2CO2 MXene with Interfacial Self-Assembled COF as a Bifunctional Catalyst for Durable Zinc-Air Batteries, H Zong and WC Liu and MS Li and SJ Gong and K Yu and ZQ Zhu, ACS APPLIED MATERIALS & INTERFACES, 14, 10738-10746 (2022). (DOI: 10.1021/acsami.1c25264) (abstract)
Enzymatic recycling of polymacrolactones, A Martinez-Cutillas and S Leon and S Oh and AM de Ilarduya, POLYMER CHEMISTRY, 13, 1586-1595 (2022). (DOI: 10.1039/d1py01721g) (abstract)
Complete inhibition of a polyol nucleation by a micromolar biopolymer additive, X Wen and S Wang and R Ramji and LO Butler and Y Bagdagulyan and A Kishishita and JA Golen and AL Rheingold and SK Kim and WA Goddard and TA Pascal, CELL REPORTS PHYSICAL SCIENCE, 3, 100723 (2022). (DOI: 10.1016/j.xcrp.2021.100723) (abstract)
Classification for transmission electron microscope images from different amorphous states using persistent homology, F Uesugi and M Ishii, MICROSCOPY, 71, 161-168 (2022). (DOI: 10.1093/jmicro/dfac008) (abstract)
Reactive force field (ReaxFF) molecular dynamics investigation of bituminous coal combustion under oxygen-deficient conditions, Y Xiao and JF Zeng and JW Liu and X Lu and CM Shu, FUEL, 318, 123583 (2022). (DOI: 10.1016/j.fuel.2022.123583) (abstract)
Demonstration of reinforcement in polymer composite with rings penetrating the diamond-lattice network, K Hagita and T Murashima and H Jinnai, POLYMER, 243, 124637 (2022). (DOI: 10.1016/j.polymer.2022.124637) (abstract)
Thermal decomposition of phosphonium salicylate and phosphonium benzoate ionic liquids, A Khajeh and MH Rahman and T Liu and P Panwar and PL Menezes and A Martini, JOURNAL OF MOLECULAR LIQUIDS, 352, 118700 (2022). (DOI: 10.1016/j.molliq.2022.118700) (abstract)
Development and application of a uranium mononitride (UN) potential: Thermomechanical properties and Xe diffusion, V Kocevski and MWD Cooper and AJ Claisse and DA Andersson, JOURNAL OF NUCLEAR MATERIALS, 562, 153553 (2022). (DOI: 10.1016/j.jnucmat.2022.153553) (abstract)
Quantitative Determination of Native Point-Defect Concentrations at the ppm Level in Un-Doped BaSnO3 Thin Films, KS Belthle and UN Gries and MP Mueller and D Kemp and A Prakash and MA Rose and JM Borgers and B Jalan and F Gunkel and RA De Souza, ADVANCED FUNCTIONAL MATERIALS, 32, 2113023 (2022). (DOI: 10.1002/adfm.202113023) (abstract)
Fracture toughness of single layer boronitrene sheet using MD simulations, MQ Le and RC Batra, COMPUTATIONAL MATERIALS SCIENCE, 203, 111150 (2022). (DOI: 10.1016/j.commatsci.2021.111150) (abstract)
Deformation behaviour of Cu and Cu-Al in the dislocation starved regime: A molecular dynamics study, G Kamalakshi and P Pant and MP Gururajan, COMPUTATIONAL MATERIALS SCIENCE, 203, 111087 (2022). (DOI: 10.1016/j.commatsci.2021.111087) (abstract)
Atomistic simulation of martensite microstructural evolution during temperature driven beta -> alpha transition in pure titanium, C Baruffi and A Finel and Y Le Bouar and B Bacroix and OU Salman, COMPUTATIONAL MATERIALS SCIENCE, 203, 111057 (2022). (DOI: 10.1016/j.commatsci.2021.111057) (abstract)
Structural phase transitions in SrTiO3 from deep potential molecular dynamics, R He and HY Wu and LF Zhang and XX Wang and FJ Fu and S Liu and ZC Zhong, PHYSICAL REVIEW B, 105, 064104 (2022). (DOI: 10.1103/PhysRevB.105.064104) (abstract)
Molecular dynamic modelling of the combined influence from strain rate and temperature at tensile loading of nanosized single crystal Cu beams, P Hansson and A Ahadi and S Melin, MATERIALS TODAY COMMUNICATIONS, 31, 103277 (2022). (DOI: 10.1016/j.mtcomm.2022.103277) (abstract)
Deformation characteristics of nanolayered dual-phase CrCoNi medium- entropy alloy nanowires, ZW Bai and T Fu and SY Weng and YB Zhao and XH Peng, MATERIALS TODAY COMMUNICATIONS, 31, 103273 (2022). (DOI: 10.1016/j.mtcomm.2022.103273) (abstract)
Noble metal alloy thin films by atomic layer deposition and rapid Joule heating, YY Guo and YM Zou and CY Cheng and LY Wang and RI Made and R Goei and KW Tan and SZ Li and AIY Tok, SCIENTIFIC REPORTS, 12, 2522 (2022). (DOI: 10.1038/s41598-022-06595-9) (abstract)
Chirality-Dependent Mechanical Properties of Bundles and Thin Films Composed of Covalently Cross-Linked Carbon Nanotubes, KW Kayang and A Banna and AN Volkov, LANGMUIR, 38, 1977-1994 (2022). (DOI: 10.1021/acs.langmuir.1c02632) (abstract)
Comparative study on the thermal decomposition of structural isomers: Pyrazole and imidazole energetic materials, SF Zhu and W Yang and Q Gan and NAS Cheng and CG Feng, MATERIALS CHEMISTRY AND PHYSICS, 278, 125607 (2022). (DOI: 10.1016/j.matchemphys.2021.125607) (abstract)
Molecular methods for assessing the morphology, topology, and performance of polyamide membranes, R Vickers and TM Weigand and CT Miller and O Coronell, JOURNAL OF MEMBRANE SCIENCE, 644, 120110 (2022). (DOI: 10.1016/j.memsci.2021.120110) (abstract)
Homogeneous nucleation of dislocations in copper: Theory and approximate description based on molecular dynamics and artificial neural networks, AE Mayer and VS Krasnikov, COMPUTATIONAL MATERIALS SCIENCE, 206, 111266 (2022). (DOI: 10.1016/j.commatsci.2022.111266) (abstract)
Cycle deformation enabled controllable mechanical polarity of bulk metallic glasses, BS Shang and WH Wang and PF Guan, ACTA MATERIALIA, 225, 117557 (2022). (DOI: 10.1016/j.actamat.2021.117557) (abstract)
Hall-Petch strengthening limit through partially active segregation in nanocrystalline Ag-Cu alloys, F Sansoz and X Ke, ACTA MATERIALIA, 225, 117560 (2022). (DOI: 10.1016/j.actamat.2021.117560) (abstract)
Heteroepitaxy of FCC-on-FCC systems of large misfit, P Wynblatt and D Chatain and U Dahmen, ACTA MATERIALIA, 225, 117550 (2022). (DOI: 10.1016/j.actamat.2021.117550) (abstract)
Experimental decoding of grain boundary-based plastic deformation, YP Wu and YJ Zhang and LQ Shui and JS Wu and Z Liu, ACTA MATERIALIA, 225, 117534 (2022). (DOI: 10.1016/j.actamat.2021.117534) (abstract)
Molecular insights into charged nanofiltration membranes: Structure, water transport, and water diffusion, SW Liu and S Ganti-Agrawal and S Keten and RM Lueptow, JOURNAL OF MEMBRANE SCIENCE, 644, 120057 (2022). (DOI: 10.1016/j.memsci.2021.120057) (abstract)
Gas sorption and diffusion in perfluoro(butenyl vinyl ether) based perfluoropolymeric membranes, MA El-Okazy and L Liu and MH Abdellah and E Goudeli and SE Kentish, JOURNAL OF MEMBRANE SCIENCE, 644, 120095 (2022). (DOI: 10.1016/j.memsci.2021.120095) (abstract)
Molecular dynamics simulation of the evaporation of liquid sodium film in the presence of non-condensable gas, ZT Wang and RY Han and KL Guo and CL Wang and DL Zhang and WX Tian and SZ Qiu and GH Su, ANNALS OF NUCLEAR ENERGY, 170, 109005 (2022). (DOI: 10.1016/j.anucene.2022.109005) (abstract)
Diffusion coefficients of carbon, oxygen and nitrogen in silicon melt, JP Luo and CY Zhou and QH Li and YJ Cheng and LJ Liu, JOURNAL OF CRYSTAL GROWTH, 580, 126476 (2022). (DOI: 10.1016/j.jcrysgro.2021.126476) (abstract)
Microscopic molecular insights into clathrate methane hydrates dissociation in a flowing system, B Liao and JT Wang and XP Han and R Wang and KH Lv and YJ Bai and HY Jiang and ZH Shao and YD Wang and JS Sun, CHEMICAL ENGINEERING JOURNAL, 430, 133098 (2022). (DOI: 10.1016/j.cej.2021.133098) (abstract)
Phase equilibria and stability boundaries in a two-component Lennard- Jones mixture, VM Bryukhanov and VG Baidakov, FLUID PHASE EQUILIBRIA, 557, 113413 (2022). (DOI: 10.1016/j.fluid.2022.113413) (abstract)
Elasticity in crystals with a high density of local defects: Insights from ultra-soft colloids, S Ganguly and GP Shrivastav and SC Lin and J Haring and R Haussmann and G Kahl and M Oettel and M Fuchs, JOURNAL OF CHEMICAL PHYSICS, 156, 064501 (2022). (DOI: 10.1063/5.0073624) (abstract)
Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon, D Bissuel and T Albaret and TA Niehaus, JOURNAL OF CHEMICAL PHYSICS, 156, 064101 (2022). (DOI: 10.1063/5.0081159) (abstract)
Molecular Dynamics Study of Anisotropic Shock Response in Mono-and Bicrystalline Boron Nitride Nanosheets: Implications for Shock-Resistant Solid-State Devices, A Chaurasia and A Parashar, ACS APPLIED NANO MATERIALS (2022). (DOI: 10.1021/acsanm.1c04483) (abstract)
Impact of confinement and polarizability on dynamics of ionic liquids, J Gaeding and G Tocci and M Busch and P Huber and RH Meissner, JOURNAL OF CHEMICAL PHYSICS, 156, 064703 (2022). (DOI: 10.1063/5.0077408) (abstract)
Heat-current filtering for Green-Kubo and Helfand-moment molecular dynamics predictions of thermal conductivity: Application to the organic crystal beta-HMX, A Pereverzev and T Sewell, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 188, 122647 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122647) (abstract)
Atomic-scale insights into the colossal barocaloric effects of neopentyl glycol plastic crystals, FB Li and M Li and C Niu and H Wang, APPLIED PHYSICS LETTERS, 120, 073902 (2022). (DOI: 10.1063/5.0081930) (abstract)
Yielding transition of a two dimensional glass former under athermal cyclic shear deformation, H Bhaumik and G Foffi and S Sastry, JOURNAL OF CHEMICAL PHYSICS, 156, 064502 (2022). (DOI: 10.1063/5.0085064) (abstract)
Effect of interfacial atomic mixing on the thermal conductivity of multi-layered stacking structure, YG Liu and XQ Xue and GL Ren and A Chernatynskiy, JOURNAL OF APPLIED PHYSICS, 131, 064301 (2022). (DOI: 10.1063/5.0078669) (abstract)
Moire bands in twisted trilayer black phosphorene: effects of pressure and electric field, E Wang and XL Zou, NANOSCALE, 14, 3758-3767 (2022). (DOI: 10.1039/d1nr07736h) (abstract)
Shock-induced spallation in a nanocrystalline high-entropy alloy: An atomistic study, D Thuermer and N Gunkelmann, JOURNAL OF APPLIED PHYSICS, 131, 065902 (2022). (DOI: 10.1063/5.0082199) (abstract)
A Combined Atomistic-Continuum Study on the Unfaulting of Single and Multi-layer Interstitial Dislocation Loops in Irradiated FCC and HCP Metals, C Chen and J Song, INTERNATIONAL JOURNAL OF PLASTICITY, 152, 103231 (2022). (DOI: 10.1016/j.ijplas.2022.103231) (abstract)
Coherent and incoherent phonon thermal transport in group-III nitride monolayer superlattices with Tersoff type interatomic potential, Y Karaaslan, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 140, 115176 (2022). (DOI: 10.1016/j.physe.2022.115176) (abstract)
Effect of interatomic potential on modelling fracture behavior in hcp titanium: a molecular dynamics study, L Chang and XR Liu and JL Zhao and CY Zhou, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 17, 2118-2133 (2022). (DOI: 10.1016/j.jmrt.2022.01.122) (abstract)
Mechanical influence of graphene oxide in the interface between calcium silicate hydrate and quartz: A molecular dynamics study, MZ Benzhi and PY Wang and SZ Li and ZQ Wang, CONSTRUCTION AND BUILDING MATERIALS, 325 (2022). (DOI: 10.1016/j.conbuildmat.2022.126597) (abstract)
Diglyme-based electrolytes boosting high-rate and stable sodium-ion storage for three-dimensional VS4/Reduced graphene oxide hybrid anodes, C Zheng and YW Chen and XC Xu and QW Lin and HY Wang and Q Xue and BQ Jian and Z Guo and W Lv, JOURNAL OF POWER SOURCES, 526, 231098 (2022). (DOI: 10.1016/j.jpowsour.2022.231098) (abstract)
Modelling of edge plasma dynamics with active wall boundary conditions, MV Umansky and RD Smirnov and WR Elwasif and SI Krasheninnikov, CONTRIBUTIONS TO PLASMA PHYSICS, 62, e202100156 (2022). (DOI: 10.1002/ctpp.202100156) (abstract)
Is hydrogen diffusion in amorphous metals non-Arrhenian, CG Tang and G Sun and Y Liu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 9627-9634 (2022). (DOI: 10.1016/j.ijhydene.2022.01.023) (abstract)
Microscopic understanding of exceptional orientation-dependent tensile and fracture responses of two-dimensional transition-metal carbides, YI Jhon and IK Han and JH Lee and YM Jhon, APPLIED SURFACE SCIENCE, 585, 152557 (2022). (DOI: 10.1016/j.apsusc.2022.152557) (abstract)
Genesis of an Fe5C2@Fe3O4 core/shell structure during CO carburization of metallic iron nanoparticles, LW Niu and X Liu and X Zhou and CF Huo and J Xu and XD Wen and JW Niemantsverdriet and Y Yang and YW Li, JOURNAL OF CATALYSIS, 407, 97-103 (2022). (DOI: 10.1016/j.jcat.2022.01.029) (abstract)
Numerical study of the effects of Brownian motion and interfacial layer on the viscosity of nanofluid (Au-H2O), H Loulijat and H Moustabchir, JOURNAL OF MOLECULAR LIQUIDS, 350, 118221 (2022). (DOI: 10.1016/j.molliq.2021.118221) (abstract)
Molecular dynamics simulation to explore the impact of wax crystal on the formation of methane hydrate, Z Li and B Liu and YH Gong and GJ Chen and TD Li, JOURNAL OF MOLECULAR LIQUIDS, 350, 118229 (2022). (DOI: 10.1016/j.molliq.2021.118229) (abstract)
Theoretical estimation of temperature-dependent radiation properties of molten solar salt using molecular dynamics and first principles, ZH Ruan and P Gao and Y Yuan and HP Tan, ENERGY, 246, 123379 (2022). (DOI: 10.1016/j.energy.2022.123379) (abstract)
SISSO-assisted prediction and design of mechanical properties of porous graphene with a uniform nanopore array, AR Wei and H Ye and ZL Guo and J Xiong, NANOSCALE ADVANCES, 4, 1455-1463 (2022). (DOI: 10.1039/d1na00457c) (abstract)
Tuning thermal conductivity of surface-initiated polymer brushes, WH Sha and HZ Wang and FL Guo, JOURNAL OF MATERIALS SCIENCE, 57, 5346-5357 (2022). (DOI: 10.1007/s10853-022-06945-y) (abstract)
Study Mullins effect of polyurethane reinforcement with halloysite nanotube by molecular dynamics simulation, MH Pebdani, JOURNAL OF ELASTOMERS AND PLASTICS, 54, 659-675 (2022). (DOI: 10.1177/00952443211060407) (abstract)
Co-Doping Strategies to Improve the Electrochemical Properties of LixMn2O4 Cathodes for Li-Ion Batteries, R Tyagi and A Lanjan and S Srinivasan, CHEMELECTROCHEM, 9, e202101626 (2022). (DOI: 10.1002/celc.202101626) (abstract)
Extraction of Thermal Properties of Organic Ablative Materials Using Molecular Dynamics Simulations, AS Bhesania and KK Kammara and R Kumar and VK Arghode, JOURNAL OF THERMOPHYSICS AND HEAT TRANSFER, 36, 824-835 (2022). (DOI: 10.2514/1.T6463) (abstract)
Hugoniot elastic limit of single-crystal tantalum at normal and elevated temperatures subjected to extreme strain rates, A Singla and A Ray, PHYSICAL REVIEW B, 105, 064102 (2022). (DOI: 10.1103/PhysRevB.105.064102) (abstract)
Mechanical properties and damage analysis of S-glass: A reactive molecular dynamics study, J Yeon and SC Chowdhury and JW Gillespie, COMPOSITES PART B-ENGINEERING, 234, 109706 (2022). (DOI: 10.1016/j.compositesb.2022.109706) (abstract)
Kinetics and nucleation dynamics in ion-seeded atomic clusters, MG Rozman and M Bredice and J Smucker and HR Sadeghpour and D Vrinceanu and R Cote and V Kharchenko, PHYSICAL REVIEW A, 105, 022807 (2022). (DOI: 10.1103/PhysRevA.105.022807) (abstract)
Surface tension and super-stoichiometric surface enrichment in two- component biomolecular condensates, AGT Pyo and YJ Zhang and NS Wingreen, ISCIENCE, 25, 103852 (2022). (DOI: 10.1016/j.isci.2022.103852) (abstract)
Molecular investigation on CO2-CH4 displacement and kerogen deformation in enhanced shale gas recovery, J Wu and PY Huang and F Maggi and LM Shen, FUEL, 315, 123208 (2022). (DOI: 10.1016/j.fuel.2022.123208) (abstract)
Large-scale simulation of graphene and structural superlubricity with improved smoothed molecular dynamics method, S Wang and LY Zhao and Y Liu, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 392, 114644 (2022). (DOI: 10.1016/j.cma.2022.114644) (abstract)
Thermal energy evolution and mechanical deformation of monocrystalline yttria-stabilized zirconia nanoparticles in aerosol deposition processes, GY Song and H Yang and C Hogan, APPLIED SURFACE SCIENCE, 585, 152603 (2022). (DOI: 10.1016/j.apsusc.2022.152603) (abstract)
A simple predictor of interface orientation of fluids of disk-like anisotropic particles and its implications for organic semiconductors, BJ Boehm and DM Huang, SOFT MATTER, 18, 1843-1857 (2022). (DOI: 10.1039/d2sm00026a) (abstract)
In Situ TEM Observation and MD Simulation of Frank Partial Dislocation Climbing in Al-Cu Alloy, J Chen and K Yoshida and T Suzudo and Y Shimada and K Inoue and TJ Konno and Y Nagai, MATERIALS TRANSACTIONS, 63, 468-474 (2022). (DOI: 10.2320/matertrans.MT-M2021233) (abstract)
Atomic-level investigation on the oxidation efficiency and corrosion resistance of lithium enhanced by the addition of two dimensional materials, MH Rahman and EH Chowdhury and S Hong, RSC ADVANCES, 12, 5458-5465 (2022). (DOI: 10.1039/d1ra07659k) (abstract)
Atomic mechanism of near threshold fatigue crack growth in vacuum, MJ Zhao and WJ Gu and DH Warner, NATURE COMMUNICATIONS, 13, 812 (2022). (DOI: 10.1038/s41467-022-28481-8) (abstract)
Dissolving salt is not equivalent to applying a pressure on water, CY Zhang and SW Yue and AZ Panagiotopoulos and ML Klein and XF Wu, NATURE COMMUNICATIONS, 13, 822 (2022). (DOI: 10.1038/s41467-022-28538-8) (abstract)
EDL structure of ionic liquid-MXene-based supercapacitor and hydrogen bond role on the interface: a molecular dynamics simulation investigation, ZY Wang and JW Chen and Y Li and K Dong and YH Yu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 5903-5913 (2022). (DOI: 10.1039/d1cp05355h) (abstract)
Thermal Friction Enhancement in Zwitterionic Monolayers, MM Gianetti and R Guerra and A Vanossi and M Urbakh and N Manini, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 2797-2805 (2022). (DOI: 10.1021/acs.jpcc.1c09542) (abstract)
Deformation mechanisms of TRIP-TWIP medium-entropy alloys via molecular dynamics simulations, ZM Pan and Y Fu and Y Wei and XB Yan and H Luo and XG Li, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 219, 107098 (2022). (DOI: 10.1016/j.ijmecsci.2022.107098) (abstract)
Structural and dynamic analyses of CH4-C2H6-CO2 hydrates using thermodynamic modeling and molecular dynamic simulation, RY Zheng and ZX Wang and XL Li and ZQ Fan and S Negahban, JOURNAL OF CHEMICAL THERMODYNAMICS, 169, 106749 (2022). (DOI: 10.1016/j.jct.2022.106749) (abstract)
Energy and power performances of binary mixtures of ionic liquids in planar and porous electrodes by molecular dynamics simulations, PHL Ferreira and AM Sampaio and LJA Siqueira, ELECTROCHIMICA ACTA, 410, 139982 (2022). (DOI: 10.1016/j.electacta.2022.139982) (abstract)
Tuning electrolyte solvation structures to enable stable aqueous Al/MnO2 battery, Y Xu and JL Ma and TL Jiang and HH Ding and WP Wang and MM Wang and XH Zheng and JF Sun and Y Yuan and MY Chuai and N Chen and ZY Li and HL Hu and W Chen, ENERGY STORAGE MATERIALS, 47, 113-121 (2022). (DOI: 10.1016/j.ensm.2022.01.060) (abstract)
Continuous Stiffness Measurements and Nanoindentation Studies of bcc Mo: An Atomistic Approach, A Ullah and QY Wang and YS Song and MM Azeem and M Ado and M Sohail, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 75, 1555-1561 (2022). (DOI: 10.1007/s12666-022-02524-6) (abstract)
Producing light, strong foam glass under a low sintering temperature with insights from molecular simulations, CX Zhai and J Zhang and Y Zhong and X Tao and MC Wang and YM Zhu and JJ Yeo, JOURNAL OF NON- CRYSTALLINE SOLIDS, 582, 121447 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121447) (abstract)
Phonon Thermal Transport in Silicene/Graphene Heterobilayer Nanostructures: Effect of Interlayer Interactions, JS Zhou and HP Li and HK Tang and L Shao and K Han and XP Shen, ACS OMEGA, 7 (2022). (DOI: 10.1021/acsomega.1c05932) (abstract)
Experimental and molecular dynamics examination of the interface interaction between magnesium oxide and magnetite in a high temperature oxidation environment, YZ Wang and JL Zhang and HQ Jiang and CY Xu and ZJ Liu and RS Xu and ZH Chen, MATERIALS & DESIGN, 215, 110434 (2022). (DOI: 10.1016/j.matdes.2022.110434) (abstract)
Defect formation and bending properties in graphite under He atom implantation investigated by molecular dynamics method, XH Long and W Setyawan and KP Tai and Y Liu and MS Yu and ZQ Wang and N Gao and XL Wang, CARBON, 191, 350-361 (2022). (DOI: 10.1016/j.carbon.2022.01.059) (abstract)
Finite temperature mechanics of multilayer 2D materials, Y Chen and WG Ouyang and K Zhou and HS Qin and YL Liu, EXTREME MECHANICS LETTERS, 52, 101612 (2022). (DOI: 10.1016/j.eml.2022.101612) (abstract)
Role of layer thickness and dislocation distribution in confined layer slip in nanolaminated Nb, WR Jian and SZ Xu and YQ Su and IJ Beyerlein, INTERNATIONAL JOURNAL OF PLASTICITY, 152, 103239 (2022). (DOI: 10.1016/j.ijplas.2022.103239) (abstract)
Nanostructuring of CVD graphene by high-energy heavy ions, IV Antonova and NA Nebogatikova and SV Erohin and VA Prenas and DV Smovzh and EA Suprun and VA Volodin and A Olejniczak and PB Sorokin, DIAMOND AND RELATED MATERIALS, 123, 108880 (2022). (DOI: 10.1016/j.diamond.2022.108880) (abstract)
Nano-grinding process of single-crystal silicon using molecular dynamics simulation: Nano-grinding parameters effect, PY Zhao and B Zhao and JS Pan and JW Wu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 143, 106531 (2022). (DOI: 10.1016/j.mssp.2022.106531) (abstract)
Revealing the effects of terminal groups of MXene on the water desalination performance, XY Ma and XH Zhu and CX Huang and J Fan, JOURNAL OF MEMBRANE SCIENCE, 647, 120334 (2022). (DOI: 10.1016/j.memsci.2022.120334) (abstract)
Vinyl-Addition Fluoroalkoxysilyl-Substituted Polynorbornene Membranes for CO2/CH4 Separation, XY Wang and TJ Wilson and CR Maroon and JA Laub and SE Rheingold and KD Vogiatzis and BK Long, ACS APPLIED POLYMER MATERIALS (2022). (DOI: 10.1021/acsapm.1c01833) (abstract)
Efficient compressed database of equilibrated configurations of ring- linear polymer blends for MD simulations, K Hagita and T Murashima and M Ogino and M Omiya and K Ono and T Deguchi and H Jinnai and T Kawakatsu, SCIENTIFIC DATA, 9, 40 (2022). (DOI: 10.1038/s41597-022-01138-3) (abstract)
Effect of graphene wrinkle degree on the interfacial behavior between iron and graphene: Atomic simulation, W Liang and CH Jiang and KJ Li and JL Zhang and ZS Bi, JOURNAL OF MOLECULAR LIQUIDS, 351, 118598 (2022). (DOI: 10.1016/j.molliq.2022.118598) (abstract)
Molecular Dynamics Simulation on Friction Properties of Textured Surfaces in Nanoscale Rolling Contacts, RT Tong and X Zhang and T Zhang and JT Du and G Liu, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 31, 5736-5746 (2022). (DOI: 10.1007/s11665-022-06624-8) (abstract)
Accelerating the prediction of large carbon clusters via structure search: Evaluation of machine-learning and classical potentials, B Karasulu and JM Leyssale and P Rowe and C Weber and C de Tomas, CARBON, 191, 255-266 (2022). (DOI: 10.1016/j.carbon.2022.01.031) (abstract)
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Solid Lubricants of Combined Graphene and Iron Nanoparticles for Study of Friction and Stability, LV Sang and N Sugimura and K Khajeh and H Washizu, LANGMUIR, 38, 1860-1868 (2022). (DOI: 10.1021/acs.langmuir.1c03075) (abstract)
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Vacancy-Induced Thermal Transport and Tensile Mechanical Behavior of BeO, ASMJ Islam and MS Islam and NZ Mim and MS Akbar and MS Hasan and MR Islam and C Stampfl and J Park, ACS OMEGA, 7 (2022). (DOI: 10.1021/acsomega.1c06491) (abstract)
Atomistic analysis of 3D fracture fingerprints of mono- and bi- crystalline diamond and gold nanostructures, F Molaei and AH Mashhadzadeh and C Spitas and MR Saeb, ENGINEERING FRACTURE MECHANICS, 263, 108291 (2022). (DOI: 10.1016/j.engfracmech.2022.108291) (abstract)
Atomistic simulations of improved thermal stability and strength of nanocrystalline copper films by alloying with Zr, CD Wu and HX Li, THIN SOLID FILMS, 746, 139123 (2022). (DOI: 10.1016/j.tsf.2022.139123) (abstract)
A molecular dynamics study on the cyclic plastic deformation mechanism of Al-Mg alloys, H Xue and TL Cui and HS Guo and RH Chu and CX Zhang and JT Luo, JOURNAL OF APPLIED PHYSICS, 131, 055105 (2022). (DOI: 10.1063/5.0079928) (abstract)
Molecular dynamics simulation of the shock response of materials: A tutorial, P Wen and G Tao and DE Spearot and SR Phillpot, JOURNAL OF APPLIED PHYSICS, 131, 051101 (2022). (DOI: 10.1063/5.0076266) (abstract)
Quantifying the solid-fluid interfacial tensions depending on the substrate curvature: Young's equation holds for wetting around nanoscale cylinder, K Watanabe and H Kusudo and C Bistafa and T Omori and Y Yamaguchi, JOURNAL OF CHEMICAL PHYSICS, 156, 054701 (2022). (DOI: 10.1063/5.0079816) (abstract)
Amorphous silica glass nano-grooving behavior investigated using molecular dynamics method, YC Lin and CY Wu, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART B-JOURNAL OF ENGINEERING MANUFACTURE, 236, 1443-1452 (2022). (DOI: 10.1177/09544054221078094) (abstract)
Molecular simulation of linear octacosane via a CG10 coarse grain scheme, L Dai and S Chakraborty and G Wu and J Ye and YH Lau and H Ramanarayan and DT Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 5351-5359 (2022). (DOI: 10.1039/d1cp05143a) (abstract)
Effect of nanopores on plasticity and their collapse mechanism in magnesium single crystal under shock loading, ZY Jian and YC Chen and SF Xiao and ZN Yan and XF Li and K Wang and HQ Deng and WY Hu, JOURNAL OF APPLIED PHYSICS, 131, 055903 (2022). (DOI: 10.1063/5.0077966) (abstract)
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A Nanoscale Design Approach for Enhancing the Li-Ion Conductivity of the Li10GeP2S12 Solid Electrolyte, JA Dawson and MS Islam, ACS MATERIALS LETTERS, 4, 424-431 (2022). (DOI: 10.1021/acsmaterialslett.1c00766) (abstract)
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Displacement dynamics of trapped oil in rough channels driven by nanofluids, YH Chang and SB Xiao and R Ma and X Wang and ZL Zhang and JY He, FUEL, 314, 122760 (2022). (DOI: 10.1016/j.fuel.2021.122760) (abstract)
Line-length-dependent dislocation glide in refractory multi-principal element alloys, SZ Xu and WR Jian and YQ Su and IJ Beyerlein, APPLIED PHYSICS LETTERS, 120, 061901 (2022). (DOI: 10.1063/5.0080849) (abstract)
Unravelling the lamellar size-dependent fracture behavior of fully lamellar intermetallic gamma-TiAl, A Neogi and R Janisch, ACTA MATERIALIA, 227, 117698 (2022). (DOI: 10.1016/j.actamat.2022.117698) (abstract)
Primary radiation damages in Li2TiO3 and Li4SiO4: a comparison study using molecular dynamics simulation, DR Sahoo and P Chaudhuri and N Swaminathan, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 177, 307-326 (2022). (DOI: 10.1080/10420150.2022.2027423) (abstract)
The influence of Pb content on the interfacial free energy of solid Sn in eutectic Pb-Sn liquid mixtures using molecular dynamics simulations, SA Etesami and M Laradji and E Asadi, MOLECULAR SIMULATION, 48, 568-573 (2022). (DOI: 10.1080/08927022.2022.2032693) (abstract)
Molecular dynamics study of effects of point defects on thermal conductivity in cubic silicon carbide, F Wang and Y Zhou and SX Gao and ZG Duan and ZP Sun and J Wang and Y Zou and BQ Fu, ACTA PHYSICA SINICA, 71, 036501 (2022). (DOI: 10.7498/aps.71.20211434) (abstract)
Molecular dynamics study of thermal conductivity of carbon nanotubes and silicon carbide nanotubes, CL Qin and XY Luo and Q Xie and QD Wu, ACTA PHYSICA SINICA, 71, 030202 (2022). (DOI: 10.7498/aps.71.20210969) (abstract)
Phase transitions of palladium under dynamic shock compression, ZT Liu and B Chen and WD Ling and NY Bao and DD Kang and JY Dai, ACTA PHYSICA SINICA, 71, 037102 (2022). (DOI: 10.7498/aps.71.20211511) (abstract)
Mechanism analysis of double-layer nanoscale thermal cloak by silicon film, J Zhang and HC Zhang and WB Sun and Q Wang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 634, 128022 (2022). (DOI: 10.1016/j.colsurfa.2021.128022) (abstract)
Effects of alloying concentration on the aqueous corrosion and passivation of aluminum-manganese-molybdenum concentrated alloys, J Chen and JW Xiao and CY Hung and WB Wang and J Zhao and FM Michel and C Deng and WJ Cai, CORROSION SCIENCE, 198, 110137 (2022). (DOI: 10.1016/j.corsci.2022.110137) (abstract)
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On the mechanical properties and fracture patterns of the nonbenzenoid carbon allotrope (biphenylene network): a reactive molecular dynamics study, ML Pereira and WF da Cunha and RT de Sousa and GDA Nze and DS Galvao and LA Ribeiro, NANOSCALE, 14, 3200-3211 (2022). (DOI: 10.1039/d1nr07959j) (abstract)
Computational study of nanoscale mechanical properties of Fe-Cr-Ni alloy, AK Mahata and MB Kivy, MOLECULAR SIMULATION, 48, 551-567 (2022). (DOI: 10.1080/08927022.2022.2032692) (abstract)
Influence of ionic strength and surfactant concentration on the alkane contaminant desorption in solution: A molecular dynamics simulation, RQ Shen and QS Bai and YH Li and YB Guo and P Zhang, JOURNAL OF MOLECULAR LIQUIDS, 349, 118154 (2022). (DOI: 10.1016/j.molliq.2021.118154) (abstract)
CO2 separation of membranes consisting of Mxene/ILs with X: A perspective from molecular dynamics simulation, TM Fang and XS Meng and GH Zhou and K Jiang and XM Liu, JOURNAL OF MOLECULAR LIQUIDS, 349, 118099 (2022). (DOI: 10.1016/j.molliq.2021.118099) (abstract)
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Deep machine learning potentials for multicomponent metallic melts: Development, predictability and compositional transferability, RE Ryltsev and NM Chtchelkatchev, JOURNAL OF MOLECULAR LIQUIDS, 349, 118181 (2022). (DOI: 10.1016/j.molliq.2021.118181) (abstract)
The Molecular Dynamics study of atomic structure behavior of LL-37 peptide as the antimicrobial agent, derived from the human cathelicidin, inside a nano domain filled by the aqueous environment, XL Liu and AR Othman and NH Abu-Hamdeh and AM Abusorrah and A Karimipour and ZX Li and F Ghaemi and D Baleanu, JOURNAL OF MOLECULAR LIQUIDS, 349, 118187 (2022). (DOI: 10.1016/j.molliq.2021.118187) (abstract)
Non-equilibrium molecular dynamics simulation to evaluate the effect of confinement on fluid flow in silica nanopores, P Asai and JQ Jin and M Deo and JD Miller and D Butt, FUEL, 317, 123373 (2022). (DOI: 10.1016/j.fuel.2022.123373) (abstract)
Potential and design of imine-linked two-dimensional covalent organic framework membranes for Ethane/Methane separation, HB Wang and DY Wang and Y Liu and ZK Wang and CL Li and SQ Sun and Q Lyu and SQ Hu, APPLIED SURFACE SCIENCE, 585, 152601 (2022). (DOI: 10.1016/j.apsusc.2022.152601) (abstract)
Grain-boundary fracture mechanisms in Li7La3Zr2O12 (LLZO) solid electrolytes: When phase transformation acts as a temperature-dependent toughening mechanism, S Monismith and JM Qu and R Dingreville, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 160, 104791 (2022). (DOI: 10.1016/j.jmps.2022.104791) (abstract)
Structures and energetics of multiple helium atoms in a tungsten monovacancy, C Song and J Hou and XS Kong and L Chen and SK Wang and C Liu, JOURNAL OF NUCLEAR MATERIALS, 561, 153577 (2022). (DOI: 10.1016/j.jnucmat.2022.153577) (abstract)
Recognition in Chiral Ionic Liquids: The Achiral Cation Makes the Difference!, J Blasius and P Zaby and O Holloczki and B Kirchner, JOURNAL OF ORGANIC CHEMISTRY, 87, 1867-1873 (2022). (DOI: 10.1021/acs.joc.1c00939) (abstract)
Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron, S Nikolov and J Tranchida and K Ramakrishna and M Lokamani and A Cangi and MA Wood, JOURNAL OF MATERIALS SCIENCE, 57, 10535-10548 (2022). (DOI: 10.1007/s10853-021-06865-3) (abstract)
Molecular Dynamics Study on the Condensation of PAH Molecules on Quasi Soot Surfaces, YX Zhou and QZ Chu and DY Hou and DP Chen and XQ You, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 630-639 (2022). (DOI: 10.1021/acs.jpca.1c09366) (abstract)
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Regulating structure and flow of ionic liquid confined in nanochannel using water and electric field, XY Liu and XT Zong and S Xue and MG He, JOURNAL OF MOLECULAR LIQUIDS, 351, 118612 (2022). (DOI: 10.1016/j.molliq.2022.118612) (abstract)
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Virtual Screening of Nanoporous Materials for Noble Gas Separation, JQ Wang and MS Zhou and DN Lu and WY Fei and JZ Wu, ACS APPLIED NANO MATERIALS, 5, 3701-3711 (2022). (DOI: 10.1021/acsanm.1c03907) (abstract)
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Optimization of Reactive Force Field Simulation: Refactor, Parallelization, and Vectorization for Interactions, P Gao and XH Duan and B Schmidt and WS Zhang and L Gan and HH Fu and W Xue and WG Liu and GW Yang, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 33, 359-373 (2022). (DOI: 10.1109/TPDS.2021.3091408) (abstract)
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Simulation Study on the Defect Generation, Accumulation Mechanism and Mechanical Response of GaAs Nanowires under Heavy-Ion Irradiation, TX Jia and ZJ Wang and MH Tang and YY Xue and G Huang and X Nie and SK Lai and WY Ma and BP He and SL Gou, NANOMATERIALS, 12 (2022). (DOI: 10.3390/nano12040611) (abstract)
Nanoscale Thermal Cloaking in Silicon Film: A Molecular Dynamic Study, J Zhang and HC Zhang and WB Sun and Q Wang and D Zhang, MATERIALS, 15 (2022). (DOI: 10.3390/ma15030935) (abstract)
Structural analyses of amorphous calcium carbonate before and after removing strontium ions from an aqueous solution, Y Shuseki and S Kohara and K Ohara and T Ohkubo and K Takei and MG Tucker and AI Kolesnikov and MT Mcdonnell and RL Sacci and JC Neuefeind and K Takeuchi, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 130, 225-231 (2022). (DOI: 10.2109/jcersj2.21155) (abstract)
The impact of misorientation on the grain boundary energy in bi-crystal copper: an atomistic simulation study, K Wang and WG Zhang and JQ Xu and WJ Dan, JOURNAL OF MOLECULAR MODELING, 28, 47 (2022). (DOI: 10.1007/s00894-022-05037-7) (abstract)
Capturing the effects of particle heterogeneity on adsorption in a fixed bed, ZA Pollard and A Cannon and EM Ryan and JL Goldfarb, AICHE JOURNAL, 68, e17618 (2022). (DOI: 10.1002/aic.17618) (abstract)
Colossal and reversible barocaloric effect in liquid-solid-transition materials n-alkanes, JC Lin and P Tong and K Zhang and K Tao and WJ Lu and XL Wang and XK Zhang and WH Song and YP Sun, NATURE COMMUNICATIONS, 13, 596 (2022). (DOI: 10.1038/s41467-022-28229-4) (abstract)
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Influence of Tool Shape on Surface Quality of Monocrystalline Nickel Nanofabrication, J Ren and HB Yue and GX Liang and M Lv, MOLECULES, 27, 603 (2022). (DOI: 10.3390/molecules27030603) (abstract)
Rejuvenation in Deep Thermal Cycling of a Generic Model Glass: A Study of Per-Particle Energy Distribution, M Bruns and F Varnik, MATERIALS, 15, 829 (2022). (DOI: 10.3390/ma15030829) (abstract)
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Thermal Conductance of Graphene-Titanium Interface: A Molecular Simulation, BX Ou and JX Yan and QS Wang and LX Lu, MOLECULES, 27, 905 (2022). (DOI: 10.3390/molecules27030905) (abstract)
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Electrophoretic Deposition of Platinum Nanoparticles using Ethanol- Water Mixtures Significantly Reduces Neural Electrode Impedance, V Ramesh and B Giera and JJ Karnes and N Stratmann and V Schaufler and Y Li and C Rehbock and S Barcikowski, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 022504 (2022). (DOI: 10.1149/1945-7111/ac51f8) (abstract)
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Molecular dynamics study on vibration-mode matching in surfactant- mediated thermal transport at solid-liquid interfaces, H Matsubara and D Surblys and YH Bao and T Ohara, JOURNAL OF MOLECULAR LIQUIDS, 347, 118363 (2022). (DOI: 10.1016/j.molliq.2021.118363) (abstract)
Negative or Positive? Loading Area Dependent Correlation Between Friction and Normal Load in Structural Superlubricity, KH Wang and J Wang and M Ma, FRONTIERS IN CHEMISTRY, 9, 807630 (2022). (DOI: 10.3389/fchem.2021.807630) (abstract)
Effect of Vacancies on Dynamic Response and Spallation in Single- Crystal Magnesium by Molecular Dynamic Simulation, CY Jiang and ZY Jian and SF Xiao and XF Li and K Wang and HQ Deng and WY Hu, METALS, 12, 215 (2022). (DOI: 10.3390/met12020215) (abstract)
Thermal conductance control of non-bonded interaction between loaded halogen molecules and carbon nanotubes: A molecular dynamics study, HY Zou and YH Feng and L Qiu and XX Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122216 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122216) (abstract)
On Structural Rearrangements during the Vitrification of Molten Copper, MI Ojovan and DV Louzguine-Luzgin, MATERIALS, 15, 1313 (2022). (DOI: 10.3390/ma15041313) (abstract)
Taylor Impact Tests with Copper Cylinders: Experiments, Microstructural Analysis and 3D SPH Modeling with Dislocation Plasticity and MD-Informed Artificial Neural Network as Equation of State, ES Rodionov and VG Lupanov and NA Gracheva and PN Mayer and AE Mayer, METALS, 12, 264 (2022). (DOI: 10.3390/met12020264) (abstract)
Molecular Dynamics Simulation on the Deposition Characteristics between Pt Cluster and Ni Substrate in Cold Gas Dynamic Spraying, XQ Zhang and XJ Li and TZ Shi, COATINGS, 12, 142 (2022). (DOI: 10.3390/coatings12020142) (abstract)
Interfacial thermal conductance of graphene/MoS2 heterointerface, Y Liu and WH Wu and SX Yang and P Yang, SURFACES AND INTERFACES, 28, 101640 (2022). (DOI: 10.1016/j.surfin.2021.101640) (abstract)
History-Dependent Stress Relaxation of Liquids under High-Confinement: A Molecular Dynamics Study, HY Gao, LUBRICANTS, 10, 15 (2022). (DOI: 10.3390/lubricants10020015) (abstract)
Computational Indicator Approach for Assessment of Nanotoxicity of Two- Dimensional Nanomaterials, AA Tsukanov and B Turk and O Vasiljeva and SG Psakhie, NANOMATERIALS, 12, 650 (2022). (DOI: 10.3390/nano12040650) (abstract)
Colorimetric quantification of linking in thermoreversible nanocrystal gel assemblies, J Kang and SA Valenzuela and EY Lin and MN Dominguez and ZM Sherman and TM Truskett and EV Anslyn and DJ Milliron, SCIENCE ADVANCES, 8, eabm7364 (2022). (DOI: 10.1126/sciadv.abm7364) (abstract)
Theoretical Evaluation of Impact Characteristics of Wavy Graphene Sheets with Disclinations Formed by Origami and Kirigami, Y Tomioka and T Natsuki and JX Shi and XW Lei, NANOMATERIALS, 12, 436 (2022). (DOI: 10.3390/nano12030436) (abstract)
Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach, KMS Uddin and M Izadifar and N Ukrainczyk and E Koenders and B Middendorf, MATERIALS, 15, 1404 (2022). (DOI: 10.3390/ma15041404) (abstract)
Study on effect of nanoparticles on boiling phase transition by using molecular dynamics simulation, YJ Qin and J Zhao and ZL Tang and YB Wang, AIP ADVANCES, 12, 025214 (2022). (DOI: 10.1063/5.0082551) (abstract)
A Multiple Site Type Nucleation Model and Its Application to the Probabilistic Strength of Pd Nanowires, S Nisany and D Mordehai, METALS, 12, 280 (2022). (DOI: 10.3390/met12020280) (abstract)
Biodegradable Nanohybrid Materials as Candidates for Self-Sanitizing Filters Aimed at Protection from SARS-CoV-2 in Public Areas, AM Manakhov and ES Permyakova and NA Sitnikova and AR Tsygankova and AY Alekseev and MV Solomatina and VS Baidyshev and ZI Popov and L Blahova and M Elias and L Zajickova and AM Kovalskii and AN Sheveyko and PV Kiryukhantsev-Korneev and DV Shtansky and D Necas and AO Solovieva, MOLECULES, 27, 1333 (2022). (DOI: 10.3390/molecules27041333) (abstract)
Atomistic Simulation Study of the FCC and BCC Crystal-Melt Interface Stresses, WL Lu and HT Liang and XM Ma and ZF Yuan and X Zhang and Z Liang and Y Yang, SURFACES AND INTERFACES, 28, 101639 (2022). (DOI: 10.1016/j.surfin.2021.101639) (abstract)
Molecular Dynamics Study on the Influence of Amorphous Layer on Single Crystal Germanium Nano-cutting, YJ Guo and XJ Yang and SY Qin and Z Zhou, RARE METAL MATERIALS AND ENGINEERING, 51, 436-441 (2022). (abstract)
Mechanical Properties and Buckling of Kagome Graphene under Tension: A Molecular Dynamics Study, T Wavrunek and Q Peng and N Abu-Zahra, CRYSTALS, 12, 292 (2022). (DOI: 10.3390/cryst12020292) (abstract)
Molecular Dynamics of Atomic Layer Deposition: Sticking Coefficient Investigation, TJ Kunene and LK Tartibu and S Karimzadeh and PO Oviroh and K Ukoba and TC Jen, APPLIED SCIENCES-BASEL, 12, 2188 (2022). (DOI: 10.3390/app12042188) (abstract)
Structural and mechanical stability of clathrate hydrates encapsulating monoatomic guest species, K Xu and YW Lin and T Li and YQ Fu and ZS Zhang and JY Wua, JOURNAL OF MOLECULAR LIQUIDS, 347, 118391 (2022). (DOI: 10.1016/j.molliq.2021.118391) (abstract)
Interpretable artificial intelligence and exascale molecular dynamics simulations to reveal kinetics: Applications to Alzheimer's disease, W Martin and G Sheynkman and FC Lightstone and R Nussinov and FX Cheng, CURRENT OPINION IN STRUCTURAL BIOLOGY, 72, 103-113 (2022). (DOI: 10.1016/j.sbi.2021.09.001) (abstract)
Dynamics of Ultrafast Phase Transitions in (001) Si on the Shock-Wave Front, EI Mareev and FV Potemkin, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 2115 (2022). (DOI: 10.3390/ijms23042115) (abstract)
Molecular dynamics simulation of radiation defect evolution mechanism of NiFe-graphene nanocomposite, MJ Zong and FD Chen and XB Tang and GJ Ge and CY Li and YH Liu, APPLIED SURFACE SCIENCE, 584, 152503 (2022). (DOI: 10.1016/j.apsusc.2022.152503) (abstract)
Collective Effect of Transformation of a Hydrogen Bond Network at the Initial State of Growth of Methane Hydrate, VR Belosludov and KV Gets and RK Zhdanov and YY Bozhko and RV Belosludov and LJ Chen, JETP LETTERS, 115, 124-129 (2022). (DOI: 10.1134/S0021364022030031) (abstract)
Effect of atomistic fingerprints on thermomechanical properties of epoxy-diamine thermoset shape memory polymers, A Shafe and CD Wick and AJ Peters and XY Liu and GQ Li, POLYMER, 242, 124577 (2022). (DOI: 10.1016/j.polymer.2022.124577) (abstract)
Molecular dynamics approach to study the effects of MgCl2 salt atomic ratio on the phase transition phenomenon in the phase change materials, DZ Jiang and H Alrabaiah and MA Fagiry and ZX Li and A D'Orazio and SM Sajadi, JOURNAL OF ENERGY STORAGE, 46, 103860 (2022). (DOI: 10.1016/j.est.2021.103860) (abstract)
A ductile fracture criterion under warm-working conditions based on the multiscale model combining molecular dynamics with finite element methods, LQ Niu and Q Zhang and YS Ma and YJ Chen and B Han and K Huang, INTERNATIONAL JOURNAL OF PLASTICITY, 149, 103185 (2022). (DOI: 10.1016/j.ijplas.2021.103185) (abstract)
Methane scattering on porous kerogen surfaces and its impact on mesopore transport in shale, YC Chen and J Li and S Datta and SY Docherty and L Gibelli and MK Borg, FUEL, 316, 123259 (2022). (DOI: 10.1016/j.fuel.2022.123259) (abstract)
Strong phonon coupling induces low thermal conductivity of one- dimensional carbon boron nanotube, M An and HT Wang and YJ Yuan and DS Chen and WG Ma and SW Sharshir and ZH Zheng and YX Zhao and X Zhang, SURFACES AND INTERFACES, 28, 101690 (2022). (DOI: 10.1016/j.surfin.2021.101690) (abstract)
Role of excess atomic volume in crack growth in bcc iron, DS Kryzhevich and AVP Korchugano and K Zolnikov, RESULTS IN PHYSICS, 33, 105163 (2022). (DOI: 10.1016/j.rinp.2021.105163) (abstract)
Activation of non-basal < c, HS Jang and JK Lee and AJSF Tapia and NJ Kim and BJ Lee, JOURNAL OF MAGNESIUM AND ALLOYS, 10, 585-597 (2022). (DOI: 10.1016/j.jma.2021.03.007) (abstract)
Computational investigation on the surface cutting of gamma-TiAl alloy, JQ Jiang and ZW Dong and HW Ma and LH Sun, SOLID STATE COMMUNICATIONS, 342, 114618 (2022). (DOI: 10.1016/j.ssc.2021.114618) (abstract)
Extending defect models for Si processing: The role of energy barriers for defect transformation, entropy and coalescence mechanism, I Santos and A Caballo and M Aboy and LA Marques and P Lopez and L Pelaz, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 512, 54-59 (2022). (DOI: 10.1016/j.nimb.2021.12.002) (abstract)
Temperature effects on the point defects formation in 111 W by neutron induced collision cascade, FJ Dominguez-Gutierrez, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 512, 38-41 (2022). (DOI: 10.1016/j.nimb.2021.11.025) (abstract)
Defect interaction summary between edge dislocations and < 112 >-axis symmetric tilt grain boundaries in copper on activation barriers and critical stresses, L Li and LJ Liu and Y Shibutani, INTERNATIONAL JOURNAL OF PLASTICITY, 149, 103153 (2022). (DOI: 10.1016/j.ijplas.2021.103153) (abstract)
Atomistic interpretation of extra temperature and strain-rate sensitivity of heterogeneous dislocation nucleation in a multi- principal-element alloy, SC Dai and ZC Xie and YJ Wang, INTERNATIONAL JOURNAL OF PLASTICITY, 149, 103155 (2022). (DOI: 10.1016/j.ijplas.2021.103155) (abstract)
AutoMapper: A python tool for accelerating the polymer bonding workflow in LAMMPS, MA Bone and BJ Howlin and I Hamerton and T Macquart, COMPUTATIONAL MATERIALS SCIENCE, 205, 111204 (2022). (DOI: 10.1016/j.commatsci.2022.111204) (abstract)
Defect cluster configurations and mobilities in alpha-Zr: A comparison of the BMD19 and M07 interatomic potentials, JF March-Rico and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 559, 153441 (2022). (DOI: 10.1016/j.jnucmat.2021.153441) (abstract)
Interfacial plasticity mediated by lath boundaries in reduced- activation ferritic/martensitic steels, H Ghaffarian and YE Na and D Jang, JOURNAL OF NUCLEAR MATERIALS, 559, 153439 (2022). (DOI: 10.1016/j.jnucmat.2021.153439) (abstract)
Atomistic investigation on the conversion of plastic work to heat in high-rate shear deformation, QL Xiong and ZH Li and T Shimada and T Kitamura, INTERNATIONAL JOURNAL OF PLASTICITY, 149, 103158 (2022). (DOI: 10.1016/j.ijplas.2021.103158) (abstract)
Atomistic simulations of the local slip resistances in four refractory multi-principal element alloys, RA Romero and SZ Xu and WR Jian and IJ Beyerlein and CV Ramana, INTERNATIONAL JOURNAL OF PLASTICITY, 149, 103157 (2022). (DOI: 10.1016/j.ijplas.2021.103157) (abstract)
A temperature-dependent atomistic-informed phase-field model to study dendritic growth, S Kavousi and A Gates and L Jin and MA Zaeem, JOURNAL OF CRYSTAL GROWTH, 579, 126461 (2022). (DOI: 10.1016/j.jcrysgro.2021.126461) (abstract)
The influence of crack on the Si anode performance in Na- and Mg-ion batteries: An atomic multiscale study, CY Wang and C Zhang and QL Xue and CL Li and BL Wang and LJ Yang and ZL Yang, COMPUTATIONAL MATERIALS SCIENCE, 205, 111237 (2022). (DOI: 10.1016/j.commatsci.2022.111237) (abstract)
Effect of channel wettability on the single-file water transport in sub-nanometer channel, Q Che and S Yang and FH Wang, COMPUTATIONAL MATERIALS SCIENCE, 205, 111235 (2022). (DOI: 10.1016/j.commatsci.2022.111235) (abstract)
The Effect of Symmetrically Tilt Grain Boundary of Aluminum on Hydrogen Diffusion, YH Wang and HJ Wang and LX Li and JY Liu and P Zhao and ZQ Xu, METALS, 12, 345 (2022). (DOI: 10.3390/met12020345) (abstract)
Nonequilibrium Thermodynamics of Polymeric Liquids via Atomistic Simulation, BJ Edwards and MHN Sefiddashti and B Khomami, ENTROPY, 24, 175 (2022). (DOI: 10.3390/e24020175) (abstract)
Molecular dynamic simulations of cementitious systems using a newly developed force field suite ERICA FF, M Valavi and Z Casar and AK Mohamed and P Bowen and S Galmarini, CEMENT AND CONCRETE RESEARCH, 154, 106712 (2022). (DOI: 10.1016/j.cemconres.2022.106712) (abstract)
A molecular dynamic study of evaporation/supercritical-transition inter-relationship and multicomponents interaction for alkane/alcohol droplets, ZY Wang and WH Zhao and L Zhou and GQ Shu and HQ Wei, PHYSICS OF FLUIDS, 34, 022002 (2022). (DOI: 10.1063/5.0078471) (abstract)
Molecular beam scattering of a diatomic molecule from a solid surface in case of strong rotational non-equilibrium, N Andric and P Jenny, PHYSICS OF FLUIDS, 34, 027101 (2022). (DOI: 10.1063/5.0076308) (abstract)
Hybridly double-crosslinked carbon nanotube networks with combined strength and toughness via cooperative energy dissipation, JG Yu and CX Zhai and MC Wang and ZL Cai and JJ Yeo and QX Zhang and CY Zhao and SC Lin, NANOSCALE, 14, 2434-2445 (2022). (DOI: 10.1039/d1nr06832f) (abstract)
A molecular dynamics survey of grain boundary energy in uranium dioxide and cerium dioxide, YF Zhang and ED Hansen and T Harbison and S Masengale and J French and L Aagesen, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 4471-4486 (2022). (DOI: 10.1111/jace.18340) (abstract)
Robustness of structural superlubricity beyond rigid models, SZ Feng and ZP Xu, FRICTION, 10, 1382-1392 (2022). (DOI: 10.1007/s40544-021-0548-7) (abstract)
Organic Solvent Permeation through Negatively Charged Graphene Oxide Membranes, M Dahanayaka and JW Chew, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 10, 1499-1508 (2022). (DOI: 10.1021/acssuschemeng.1c06824) (abstract)
Coarse-grained molecular models of the surface of hair, E Weiand and JP Ewen and PH Koenig and Y Roiter and SH Page and S Angioletti-Uberti and D Dini, SOFT MATTER, 18, 1779-1792 (2022). (DOI: 10.1039/d1sm01720a) (abstract)
Persistence of negative vacancy and self-interstitial formation energies in atomistic models of amorphous silicon, MW Cleveland and MJ Demkowicz, PHYSICAL REVIEW MATERIALS, 6, 013611 (2022). (DOI: 10.1103/PhysRevMaterials.6.013611) (abstract)
Coalescence kinetics and microstructure evolution of Cu nanoparticles sintering on substrates: a molecular dynamics study, X Liu and SZ Li and CJ Tan and CS Gao and Y Liu and HY Ye and GQ Zhang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 17, 1132-1145 (2022). (DOI: 10.1016/j.jmrt.2022.01.052) (abstract)
Modeling the Solid Electrolyte Interphase: Machine Learning as a Game Changer?, D Diddens and WA Appiah and Y Mabrouk and A Heuer and T Vegge and A Bhowmik, ADVANCED MATERIALS INTERFACES, 9, 2101734 (2022). (DOI: 10.1002/admi.202101734) (abstract)
Zinc phthalocyanine conjugated cellulose nanocrystals for memory device applications, N Chaulagain and KM Alam and P Kumar and AE Kobryn and S Gusarov and K Shankar, NANOTECHNOLOGY, 33, 055703 (2022). (DOI: 10.1088/1361-6528/ac2e78) (abstract)
Construction of graphene network in Ni matrix composites: A molecular dynamics study of densification process, YJ Yang and MB Liu and JX Du and W Zhang and SQ Zhou and WJ Ren and QH Zhou and L Shi, CARBON, 191, 55-66 (2022). (DOI: 10.1016/j.carbon.2022.01.044) (abstract)
Moire pattern based universal rules governing interfacial superlubricity: A case of graphene, HZ Bai and HW Bao and Y Li and HD Xu and SZ Li and F Ma, CARBON, 191, 28-35 (2022). (DOI: 10.1016/j.carbon.2022.01.047) (abstract)
Temperature-dependent brittle-ductile transition of alpha-graphyne nanoscroll and its micromechanism, BL Yang and B Song and C Zhang and SH Chen, CARBON, 191, 98-105 (2022). (DOI: 10.1016/j.carbon.2022.01.040) (abstract)
Tribological property and subsurface damage of nanotwinned Cu/FeCoCrNi high entropy alloy nanolaminates at various scratching velocities and normal loads, YY Tian and J Li and GJ Luo and QH Fang, TRIBOLOGY INTERNATIONAL, 169, 107435 (2022). (DOI: 10.1016/j.triboint.2022.107435) (abstract)
The creep behavior of semicrystalline carbon nanotube/polypropylene nanocomposite: A coarse-grained molecular study, C Wu and RD Wu and LH Tam, POLYMER DEGRADATION AND STABILITY, 196, 109834 (2022). (DOI: 10.1016/j.polymdegradstab.2022.109834) (abstract)
Experimentally probing ionic solutions in single-digit nanoconfinement, D Rebiscoul and M Baum and KY Wang and S Tardif and V Larrey and B Siboulet and JF Dufreche and F Rieutord, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 614, 396-404 (2022). (DOI: 10.1016/j.jcis.2022.01.128) (abstract)
Molecular interaction mechanisms of glycol chitosan self-healing hydrogel as a drug delivery system for gemcitabine and doxorubicin, TH Huang and SH Hsu and SW Chang, COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 20, 700-709 (2022). (DOI: 10.1016/j.csbj.2022.01.013) (abstract)
Atomistic simulation toward real-scale microprocessor circuits, CF Hou and AQ Zhu and MC Zhao and S Zhang and YH Ye and YF Huang and J Xu and W Ge, CHEMICAL PHYSICS LETTERS, 791, 139389 (2022). (DOI: 10.1016/j.cplett.2022.139389) (abstract)
Simulating the growth of amorphous organic thin films, C Degitz and M Konrad and S Kaiser and W Wenzel, ORGANIC ELECTRONICS, 102, 106439 (2022). (DOI: 10.1016/j.orgel.2022.106439) (abstract)
Synergistically enhanced interface stability by graphene assisted copper surface reconstruction, KM Yang and Q Li and Q Zhang and GS Liu and JJ Wang and YF Yang and CX Guo and JM Ni and J Song and J Zhang and Y Liu and TX Fan, ACTA MATERIALIA, 226, 117638 (2022). (DOI: 10.1016/j.actamat.2022.117638) (abstract)
Molecular dynamic simulations of displacement cascades in tungsten and tungsten-rhenium alloys: Effects of grain boundary and/or sigma phase, LX Liu and YC Chen and N Gao and ZX Liu and F Gao and WY Hu and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 561, 153543 (2022). (DOI: 10.1016/j.jnucmat.2022.153543) (abstract)
Efficient and accurate atomistic modeling of dopant migration using deep neural network, X Ding and M Tao and JH Li and MY Li and MC Shi and JS Chen and Z Tang and F Benistant and J Liu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 143, 106513 (2022). (DOI: 10.1016/j.mssp.2022.106513) (abstract)
Atomistic insight into oil displacement on rough surface by Janus nanoparticles, YH Chang and SB Xiao and R Ma and ZL Zhang and JY He, ENERGY, 245, 123264 (2022). (DOI: 10.1016/j.energy.2022.123264) (abstract)
An experimentally-based molecular dynamics analysis of grain boundary migration during recrystallization in aluminum, RG Li and ER Homer and CS Hong and YB Zhang and DJ Jensen, SCRIPTA MATERIALIA, 211, 114489 (2022). (DOI: 10.1016/j.scriptamat.2021.114489) (abstract)
The Thermal and Electronic Properties of the Lateral Janus MoSSe/WSSe Heterostructure, ZL Shen and K Ren and RX Zheng and ZM Huang and Z Cui and ZJ Zheng and L Wang, FRONTIERS IN MATERIALS, 9, 838648 (2022). (DOI: 10.3389/fmats.2022.838648) (abstract)
Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations, P Pegolo and S Baroni and F Grasselli, NPJ COMPUTATIONAL MATERIALS, 8, 24 (2022). (DOI: 10.1038/s41524-021-00693-4) (abstract)
Chemisorbed vs physisorbed surface charge and its impact on electrokinetic transport: Carbon vs boron nitride surface, E Mangaud and ML Bocquet and L Bocquet and B Rotenberg, JOURNAL OF CHEMICAL PHYSICS, 156, 044703 (2022). (DOI: 10.1063/5.0074808) (abstract)
Heterogeneous thermal conductance of nanoparticle-fluid interfaces: An atomistic nodal approach, MX Jiang and JD Olarte-Plata and F Bresme, JOURNAL OF CHEMICAL PHYSICS, 156, 044701 (2022). (DOI: 10.1063/5.0074912) (abstract)
Efficient mechanical modulation of the phonon thermal conductivity of Mo6S6 nanowires, K Xu and SC Deng and T Liang and XZ Cao and M Han and XL Zeng and ZS Zhang and N Yang and JY Wu, NANOSCALE, 14, 3078-3086 (2022). (DOI: 10.1039/d1nr08505k) (abstract)
Structure and dynamics of a water/methanol mixture confined in zeolitic imidazolate framework ZIF-8 from atomistic simulations, YB Tang and SJ Xie, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 5220-5232 (2022). (DOI: 10.1039/d1cp05571b) (abstract)
Predicting the permeability coefficient of polydispersed sand via coupled CFD-DEM simulations, SL Xu and YZ Zhu and YQ Cai and HL Sun and HT Cao and JQ Shi, COMPUTERS AND GEOTECHNICS, 144, 104634 (2022). (DOI: 10.1016/j.compgeo.2022.104634) (abstract)
Cs diffusion mechanisms in UO2 investigated by SIMS, TEM, and atomistic simulations, C Panetier and Y Pipon and C Gaillard and D Mangin and J Amodeo and J Morthomas and T Wiss and A Benedetti and R Ducher and R Dubourg and N Moncoffre, JOURNAL OF CHEMICAL PHYSICS, 156, 044705 (2022). (DOI: 10.1063/5.0076358) (abstract)
Accelerated simulation method for charge regulation effects, T Curk and JX Yuan and E Luijten, JOURNAL OF CHEMICAL PHYSICS, 156, 044122 (2022). (DOI: 10.1063/5.0066432) (abstract)
Atomistic insight into the formation dynamics of charged point defects: A classical molecular dynamics study of F+-centers in NaCl, SS Yuan and L Kantorovich and AL Shluger and KH Bevan, PHYSICAL REVIEW MATERIALS, 6, 015404 (2022). (DOI: 10.1103/PhysRevMaterials.6.015404) (abstract)
Adsorption of hyaluronan saccharides on the surface of a single walled carbon nanotube. A computational study, T Panczyk and W Plazinski and A Brzyska and P Wolski, APPLIED SURFACE SCIENCE, 584, 152599 (2022). (DOI: 10.1016/j.apsusc.2022.152599) (abstract)
The origin of graphite morphology in cast iron, U Tewary and D Paul and HK Mehtani and S Bhagavath and A Alankar and G Mohapatra and SS Sahay and AS Panwar and S Karagadde and I Samajdar, ACTA MATERIALIA, 226, 117660 (2022). (DOI: 10.1016/j.actamat.2022.117660) (abstract)
Polycrystalline morphology and mechanical strength of nanotube fibers, N Gupta and ES Penev and BI Yakobson, NPJ COMPUTATIONAL MATERIALS, 8, 15 (2022). (DOI: 10.1038/s41524-022-00705-x) (abstract)
Viscosity to entropy density ratio (eta/s) in nanoliquid, MM Islam and A De and D Pandit and B Dey and N Sakib and S Bhattacharya, PHYSICS AND CHEMISTRY OF LIQUIDS, 60, 667-681 (2022). (DOI: 10.1080/00319104.2022.2031195) (abstract)
Online Machine Learning for Accelerating Molecular Dynamics Modeling of Cells, ZJ Zhang and P Zhang and CN Han and GJ Cong and CC Yang and YF Deng, FRONTIERS IN MOLECULAR BIOSCIENCES, 8, 812248 (2022). (DOI: 10.3389/fmolb.2021.812248) (abstract)
Nanopumps without Pressure Gradients: Ultrafast Transport of Water in Patterned Nanotubes, E Papadopoulou and CM Megaridis and JH Walther and P Koumoutsakos, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 660-669 (2022). (DOI: 10.1021/acs.jpcb.1c07562) (abstract)
Photoelectron spectra of water and simple aqueous solutions at extreme conditions, ZF Ye and CZ Zhang and G Galli, FARADAY DISCUSSIONS, 236, 352-363 (2022). (DOI: 10.1039/d2fd00003b) (abstract)
Equal channel angular pressing of single crystal aluminum: a molecular dynamics simulation, J Syarif and A Altoyuri and IF Mohamed, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 17, 888-897 (2022). (DOI: 10.1016/j.jmrt.2022.01.061) (abstract)
Machine learning for magnetic phase diagrams and inverse scattering problems, AM Samarakoon and DA Tennant, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 044002 (2022). (DOI: 10.1088/1361-648X/abe818) (abstract)
Onset of criticality in hyper-auxetic polymer networks, A Ninarello and J Ruiz-Franco and E Zaccarelli, NATURE COMMUNICATIONS, 13, 527 (2022). (DOI: 10.1038/s41467-022-28026-z) (abstract)
Influence of an electrified interface on the entropy and energy of solvation of methanol oxidation intermediates on platinum(111) under explicit solvation, A Estejab and RAG Carcamo and RB Getman, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 4251-4261 (2022). (DOI: 10.1039/d1cp05358b) (abstract)
High-Fidelity MC-DEM Modeling and Uncertainty Analysis of HTR-PM First Criticality, RH Li and ZY Liu and ZY Feng and JA Liang and LG Zhang, FRONTIERS IN ENERGY RESEARCH, 9, 822780 (2022). (DOI: 10.3389/fenrg.2021.822780) (abstract)
Atomic-level understanding of weakening crystallization in additive manufactured ternary Fe-based metallic glasses with Ni addition, DF Yang and HS Liu and Q Jiang and YY Jiang and X Wang and WM Yang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 582, 121435 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121435) (abstract)
Performance investigation of nanoscale thermal cloak by the perforated silicon film, J Zhang and HC Zhang and D Zhang and WB Sun and YY Li, CURRENT APPLIED PHYSICS, 35, 38-44 (2022). (DOI: 10.1016/j.cap.2021.12.006) (abstract)
Heterogeneous evolution of lattice defects leading to high strength and high ductility in harmonic structure materials through atomic and dislocation simulations, T Shimokawa and T Hasegawa and K Kiyota and T Niiyama and K Ameyama, ACTA MATERIALIA, 226, 117679 (2022). (DOI: 10.1016/j.actamat.2022.117679) (abstract)
Polyamide-based membranes with structural homogeneity for ultrafast molecular sieving, L Shen and RH Cheng and M Yi and WS Hung and S Japip and L Tian and X Zhang and SD Jiang and S Li and Y Wang, NATURE COMMUNICATIONS, 13, 500 (2022). (DOI: 10.1038/s41467-022-28183-1) (abstract)
The role of hydrodynamic interactions on the aggregation kinetics of sedimenting colloidal particles, L Turetta and M Lattuada, SOFT MATTER, 18, 1715-1730 (2022). (DOI: 10.1039/d1sm01637g) (abstract)
Interfacial thermal conductance between TiO2 nanoparticle and water: A molecular dynamics study, M Roodbari and M Abbasi and S Arabha and A Gharedaghi and A Rajabpour, JOURNAL OF MOLECULAR LIQUIDS, 348, 118053 (2022). (DOI: 10.1016/j.molliq.2021.118053) (abstract)
Investigation of the wettability of chemically heterogeneous smooth and rough surfaces using molecular dynamics simulation, A Boudaghi and M Foroutan, JOURNAL OF MOLECULAR LIQUIDS, 348, 118017 (2022). (DOI: 10.1016/j.molliq.2021.118017) (abstract)
Extension of SAFT equation of state for fluids confined in nano-pores of sedimentary rocks using molecular dynamic simulation, SA Goltapeh and R Miri and P Aagaard and H Hellevang, JOURNAL OF MOLECULAR LIQUIDS, 348, 118045 (2022). (DOI: 10.1016/j.molliq.2021.118045) (abstract)
Topoisomerase VI is a chirally-selective, preferential DNA decatenase, SJ McKie and PR Desai and Y Seol and AMB Allen and A Maxwell and KC Neuman, ELIFE, 11, e67021 (2022). (DOI: 10.7554/eLife.67021; 10.7554/eLife.67021.sa0; 10.7554/eLife.67021.sa1; 10.7554/eLife.67021.sa2; 10.7554/eLife.67021.sa0; 10.7554/eLife.67021.sa1; 10.7554/eLife.67021.sa2) (abstract)
Ultrafast atomic view of laser-induced melting and breathing motion of metallic liquid clusters with MeV ultrafast electron diffraction, J Wu and MX Tang and LR Zhao and PF Zhu and T Jiang and X Zou and L Hong and SN Luo and D Xiang and J Zhang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2111949119 (2022). (DOI: 10.1073/pnas.2111949119) (abstract)
Origin and evolution of a crack in silicon induced by a single grain grinding, ZY Zhang and X Wang and FN Meng and DD Liu and SL Huang and JF Cui and JM Wang and W Wen, JOURNAL OF MANUFACTURING PROCESSES, 75, 617-626 (2022). (DOI: 10.1016/j.jmapro.2022.01.037) (abstract)
Mechanical response of single-crystal copper under vibration excitation based on molecular dynamics simulation, QY Zheng and ZY Zhou and C Ding and Y Li and E Lin and SB Ye and ZY Piao, JOURNAL OF MANUFACTURING PROCESSES, 75, 605-616 (2022). (DOI: 10.1016/j.jmapro.2021.11.066) (abstract)
In silico design of microporous polymers for chemical and, DM Anstine and DS Sholl and JI Siepmann and RQ Snurr and A Aspuru-Guzik and CM Colina, CURRENT OPINION IN CHEMICAL ENGINEERING, 36, 100795 (2022). (DOI: 10.1016/j.coche.2022.100795) (abstract)
Manipulating Interfacial Thermal Conduction of 2D Janus Heterostructure via a Thermo-Mechanical Coupling, K Ren and HS Qin and HC Liu and Y Chen and XJ Liu and G Zhang, ADVANCED FUNCTIONAL MATERIALS, 32, 2110846 (2022). (DOI: 10.1002/adfm.202110846) (abstract)
Origin of the weakly temperature-dependent thermal conductivity in ZIF-4 and ZIF-62, YG Zhou and YX Xu and YF Gao and S Volz, PHYSICAL REVIEW MATERIALS, 6, 015403 (2022). (DOI: 10.1103/PhysRevMaterials.6.015403) (abstract)
Collision of nanoparticles of covalently bound atoms: Impact of stress- dependent adhesion, AA Tsukanov and NV Brilliantov, PHYSICAL REVIEW E, 105, 014607 (2022). (DOI: 10.1103/PhysRevE.105.014607) (abstract)
Bridge functions of classical one-component plasmas, FL Castello and P Tolias, PHYSICAL REVIEW E, 105, 015208 (2022). (DOI: 10.1103/PhysRevE.105.015208) (abstract)
Active learning of polarizable nanoparticle phase diagrams for the guided design of triggerable self-assembling superlattices, S Dasetty and I Coropceanu and J Portner and JY Li and JJ de Pablo and D Talapin and AL Ferguson, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 350-363 (2022). (DOI: 10.1039/d1me00187f) (abstract)
Nanoscale origin of the crystalline-to-amorphous phase transformation and damage tolerance of Cantor alloys at cryogenic temperatures, WM Ji and MS Wu, ACTA MATERIALIA, 226, 117639 (2022). (DOI: 10.1016/j.actamat.2022.117639) (abstract)
Numerical evaluations of hydrogen outgassing from cesium coated carbon fiber electrodes, SN Sami and R Islam and S Portillo and E Schamiloglu and RP Joshi, VACUUM, 198, 110869 (2022). (DOI: 10.1016/j.vacuum.2022.110869) (abstract)
Effect of hydrogen bonds on the thermal transport in a precisely branched polyethylene with ordered and amorphous structures, XN Ran and YX Wang and JB Lu and R Sun and JB Xu and NN Yang and H Yin and CP Wong, COMPUTATIONAL MATERIALS SCIENCE, 205, 111191 (2022). (DOI: 10.1016/j.commatsci.2022.111191) (abstract)
Crystal structure of a system with three-body interactions in strong confinement, IA Shchukin and YD Fomin, RESULTS IN PHYSICS, 34, 105239 (2022). (DOI: 10.1016/j.rinp.2022.105239) (abstract)
Superior performance of the machine-learning GAP force field for fullerene structures, A Aghajamali and A Karton, STRUCTURAL CHEMISTRY, 33, 505-510 (2022). (DOI: 10.1007/s11224-021-01864-1) (abstract)
Material removal behavior of nanoscale shear cutting and extrusion cutting of monocrystalline gamma-TiAl alloy, RC Feng and ZH Shao and SZ Yang and H Cao and HY Li and CL Lei and J Zhang, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 119, 6729-6742 (2022). (DOI: 10.1007/s00170-021-08536-8) (abstract)
Programmable siRNA pro-drugs that activate RNAi activity in response to specific cellular RNA biomarkers, SP Han and L Scherer and M Gethers and AM Salvador and MB Salah and R Mancusi and S Sagar and R Hu and J DeRogatis and YH Kuo and G Marcucci and S Das and JJ Rossi and WA Goddard, MOLECULAR THERAPY-NUCLEIC ACIDS, 27, 797-809 (2022). (DOI: 10.1016/j.omtn.2021.12.039) (abstract)
Study of the interfacial adhesion properties of a novel Self-healable siloxane polymer material via molecular dynamics simulation, LJ Wu and W Wang and JB Lu and R Sun and CP Wong, APPLIED SURFACE SCIENCE, 583, 152471 (2022). (DOI: 10.1016/j.apsusc.2022.152471) (abstract)
Role of void shape on shock responses of nanoporous metallic glasses via molecular dynamics simulation, WD Song and YJ Yu and YL Guan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 218, 107076 (2022). (DOI: 10.1016/j.ijmecsci.2022.107076) (abstract)
Gel polymer electrolyte with MXene to extend cycle lifespan of flexible and rechargeable Zinc-Air batteries, ZY Chen and WQ Li and X Yang and CJ Ke and HX Chen and QY Li and JM Guo and Y He and ZP Guo and XG Liang, JOURNAL OF POWER SOURCES, 523, 231020 (2022). (DOI: 10.1016/j.jpowsour.2022.231020) (abstract)
Universally characterizing atomistic strain via simulation, statistics, and machine learning: Low-angle grain boundaries, MT Curnan and D Shin and WA Saidi and JC Yang and JW Han, ACTA MATERIALIA, 226, 117635 (2022). (DOI: 10.1016/j.actamat.2022.117635) (abstract)
Development of a physically-informed neural network interatomic potential for tantalum, YS Lin and GPP Pun and Y Mishin, COMPUTATIONAL MATERIALS SCIENCE, 205, 111180 (2022). (DOI: 10.1016/j.commatsci.2021.111180) (abstract)
A comparative study of the wetting behaviors on a rutile TiO2 having different surface morphologies, SM Fatemi and SJ Fatemi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 112, 108123 (2022). (DOI: 10.1016/j.jmgm.2022.108123) (abstract)
Unexpected thermal conductivity enhancement in aperiodic superlattices discovered using active machine learning, PR Chowdhury and XL Ruan, NPJ COMPUTATIONAL MATERIALS, 8, 12 (2022). (DOI: 10.1038/s41524-022-00701-1) (abstract)
Atomistic Insight into the Texture Weakening and Shear-Shuffle Twinning Mechanism During Cold-Rolling of Magnesium, KV Reddy and S Pal, JOM, 74, 1387-1394 (2022). (DOI: 10.1007/s11837-021-05092-0) (abstract)
A study on the thermal resistance over metal-carbon nanotube interface by molecular dynamics simulation, D Zhang and YZ Tang and S Wang and H Lin and Y He, COMPOSITE INTERFACES, 29, 899-913 (2022). (DOI: 10.1080/09276440.2021.2024114) (abstract)
Suppression of Rayleigh Scattering in Silica Glass by Codoping Boron and Fluorine: Molecular Dynamics Simulations with Force-Matching and Neural Network Potentials, S Urata and N Nakamura and T Tada and AR Tan and R Gomez-Bombarelli and H Hosono, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 2264-2275 (2022). (DOI: 10.1021/acs.jpcc.1c10300) (abstract)
Pressure and Polymorph Dependent Thermal Decomposition Mechanism of Molecular Materials: A Case of 1,3,5,-Trinitro-1,3,5,-triazine, CY Wang and CY Zhang and XG Xue, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 463-472 (2022). (DOI: 10.1021/acs.jpca.1c08171) (abstract)
Computational Studies of MoS2 Nanotubes for Hydrodesulfurization, JFS Haddad and SR Tavares and SSX Chiaro and WF Souza and AA Leitao, ACS APPLIED NANO MATERIALS (2022). (DOI: 10.1021/acsanm.1c03694) (abstract)
Stoichiometry Controls the Dynamics of Liquid Condensates of Associative Proteins, P Ronceray and YJ Zhang and XC Liu and NS Wingreen, PHYSICAL REVIEW LETTERS, 128, 038102 (2022). (DOI: 10.1103/PhysRevLett.128.038102) (abstract)
A systematic examination of the impacts of MOF flexibility on intracrystalline molecular diffusivities, YH Yang and DS Sholl, JOURNAL OF MATERIALS CHEMISTRY A, 10, 4242-4253 (2022). (DOI: 10.1039/d1ta09267g) (abstract)
Computing free energy barriers for the nucleation of complex network mesophases, AJ Mukhtyar and FA Escobedo, JOURNAL OF CHEMICAL PHYSICS, 156, 034502 (2022). (DOI: 10.1063/5.0079396) (abstract)
Coarse-grained models for local density gradients, MR DeLyser and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 156, 034106 (2022). (DOI: 10.1063/5.0075291) (abstract)
Intermolecular correlations of liquid and glassy CS2 studied by synchrotron radiation x-ray diffraction, Y Mizuno and YS Zhao and H Akiba and S Kohara and K Ohara and MG Tucker and MT McDonnell and O Yamamuro, JOURNAL OF CHEMICAL PHYSICS, 156, 034503 (2022). (DOI: 10.1063/5.0073210) (abstract)
Cascade mechanism and mechanical property of the dislocation loop formation in GaN twin crystal-induced crystallization, M Tan and TH Gao and QQ Xiao and Y Gao and YT Liu and Q Xie and Q Chen and Z Tian and YC Liang and B Wang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 142, 106468 (2022). (DOI: 10.1016/j.mssp.2022.106468) (abstract)
Dislocation emission and propagation under a nano-indenter in a model high entropy alloy, CJ Ruestes and D Farkas, COMPUTATIONAL MATERIALS SCIENCE, 205, 111218 (2022). (DOI: 10.1016/j.commatsci.2022.111218) (abstract)
Critical structural invariant during high-pressure solidification of copper, XX Jin and ZA Tian and WY Hu, MRS COMMUNICATIONS, 12, 45-50 (2022). (DOI: 10.1557/s43579-021-00138-5) (abstract)
Unveiling the local deformation behavior of typical microstructures of nickel-based single crystals under nanoindentation, JP Wang and JW Liang and ZX Wen and ZF Yue and Y Peng, MECHANICS OF MATERIALS, 166, 104204 (2022). (DOI: 10.1016/j.mechmat.2021.104204) (abstract)
Computational Discovery of the Qualitative Electronegativity- Wettability Relationship in High-Temperature Ceramics-Supported TiAl Alloys, YP Zheng and Z Fang and Q Sun and EH Wang and MH Shang and WY Yang and XM Hou, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 2207-2213 (2022). (DOI: 10.1021/acs.jpcc.1c09728) (abstract)
Atomistic Simulations of Dopamine Diffusion Dynamics on a Pristine Graphene Surface**, QZ Jia and C Yang and BJ Venton and KH DuBay, CHEMPHYSCHEM, 23, e202100783 (2022). (DOI: 10.1002/cphc.202100783) (abstract)
Shear strain-induced structure relaxation of Ni Sigma 17 110(223) grain boundary: A molecular dynamics simulation, HT Xue and XD Yu and X Zhou and FL Tang and XY Li and YZ Wu and JQ Ren and XF Lu, MODERN PHYSICS LETTERS B, 36, 2150401 (2022). (DOI: 10.1142/S0217984921504017) (abstract)
Molecular dynamics investigation on shear viscosity of the mixed working fluid for supercritical CO(2 )Brayton cycle, J Xue and XH Nie and L Zhao and RK Zhao and JJ Wang and CD Yang and AF Lin, JOURNAL OF SUPERCRITICAL FLUIDS, 182, 105533 (2022). (DOI: 10.1016/j.supflu.2022.105533) (abstract)
How Polytetrafluoroethylene Lubricates Iron: An Atomistic View by Reactive Molecular Dynamics, Q Xu and J Zhang and X Li and DM van Duin and YZ Hu and ACT van Duin and TB Ma, ACS APPLIED MATERIALS & INTERFACES, 14, 6239-6250 (2022). (DOI: 10.1021/acsami.1c23950) (abstract)
Friction behaviors of DLC films in an oxygen environment: An atomistic understanding from ReaxFF simulations, YZ Wang and ZY Yin and DK Fan and LC Bai, TRIBOLOGY INTERNATIONAL, 168, 107448 (2022). (DOI: 10.1016/j.triboint.2022.107448) (abstract)
Fundamental study of nonclassical nucleation mechanisms in iron, XQ Ou and J Sietsma and MJ Santofimia, ACTA MATERIALIA, 226, 117655 (2022). (DOI: 10.1016/j.actamat.2022.117655) (abstract)
The role of interlayer gases and surface asperities in compression- induced intermetallic formation in Ni/Al nanocomposites, RNL Terrett and TJ Frankcombe, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 2909-2924 (2022). (DOI: 10.1039/d1cp03440e) (abstract)
Structure-Dilute Solution Property Relationships of Comblike Macromolecules in a Good Solvent, RJS Ivancic and SV Orski and DJ Audus, MACROMOLECULES, 55, 766-775 (2022). (DOI: 10.1021/acs.macromol.1c02271) (abstract)
Multiscale Constitutive Modeling of the Mechanical Properties of Polypropylene Fibers from Molecular Simulation Data, AK Pervaje and MA Pasquinelli and SA Khan and EE Santiso, MACROMOLECULES, 55, 728-744 (2022). (DOI: 10.1021/acs.macromol.1c00630) (abstract)
Machine Learning Assisted Screening of Two-Dimensional Materials for Water Desalination, P Priya and TC Nguyen and A Saxena and NR Aluru, ACS NANO, 16, 1929-1939 (2022). (DOI: 10.1021/acsnano.1c05345) (abstract)
Lattice-Resolution, Dynamic Imaging of Hydrogen Absorption into Bimetallic AgPd Nanoparticles, DK Angell and B Bourgeois and M Vadai and JA Dionne, ACS NANO, 16, 1781-1790 (2022). (DOI: 10.1021/acsnano.1c04602) (abstract)
Determination of Accurate Interaction Parameters between the Molybdenum Disulfide and Water to Investigate Their Interfacial Properties, AT Sose and E Mohammadi and PF Achari and SA Deshmukh, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 2013-2022 (2022). (DOI: 10.1021/acs.jpcc.1c07313) (abstract)
Molecular dynamics study of oxygen-ion diffusion in yttria-stabilized zirconia grain boundaries, JCM Madrid and J Matsuda and K Leonard and H Matsumoto and KK Ghuman, JOURNAL OF MATERIALS CHEMISTRY A, 10, 2567-2579 (2022). (DOI: 10.1039/d1ta08309k) (abstract)
Molecular dynamics simulation of the formation mechanism of the thermal conductive filler network of polymer nanocomposites, Y Han and K Li and ZW Li and J Liu and S Hu and SP Wen and L Liu and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 4334-4347 (2022). (DOI: 10.1039/d1cp03276c) (abstract)
Revisiting selective nucleation at heterophase interfaces in Fe-Al solid-liquid reaction, Q Luo and W Liu and WH Li and QF Gu and BJ Wang and Q Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 17, 452-458 (2022). (DOI: 10.1016/j.jmrt.2022.01.036) (abstract)
Mechanical behavior and deformation mechanism of shape memory bulk metallic glass composites synthesized by powder metallurgy, TB He and TW Lu and D Sopu and XL Han and HZ Lu and K Nielsch and J Eckert and N Ciftci and V Uhlenwinkel and K Kosiba and S Scudino, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 114, 42-54 (2022). (DOI: 10.1016/j.jmst.2021.10.002) (abstract)
An atomistic-to-microscale computational analysis of the dislocation pileup-induced local stresses near an interface in plastically deformed two-phase materials, YP Peng and RGLSY Ji and T Phan and W Gao and VII Levitas and LM Xiong, ACTA MATERIALIA, 226, 117663 (2022). (DOI: 10.1016/j.actamat.2022.117663) (abstract)
Effect of radiation defects on the early stages of nanoindentation tests in bcc Fe and Fe-Cr alloys, A Bakaev and JL Zhao and D Terentyev and G Bonny and N Castin and A Kuronen and N Kvashin and K Nordlund and VA Bakaev and IG Golikov, COMPUTATIONAL MATERIALS SCIENCE, 204, 111151 (2022). (DOI: 10.1016/j.commatsci.2021.111151) (abstract)
Atomistic insight into the lubrication of glycerol aqueous solution: The role of the solid interface-induced microstructure of fluid molecules, Y Qin and YJ You and GZ Jin and W Zhu and YD Zhu and QT Wang and XH Lu and YJ Shi, AICHE JOURNAL, 68, e17581 (2022). (DOI: 10.1002/aic.17581) (abstract)
Learning in continuous action space for developing high dimensional potential energy models, S Manna and TD Loeffler and R Batra and S Banik and H Chan and B Varughese and K Sasikumar and M Sternberg and T Peterka and MJ Cherukara and SK Gray and BG Sumpter and SKRS Sankaranarayanan, NATURE COMMUNICATIONS, 13, 368 (2022). (DOI: 10.1038/s41467-021-27849-6) (abstract)
Delay of inverse Hall-Petch relationship of nanocrystalline Cu by modifying grain boundaries with coherent twins, H Hu and T Fu and CAY Li and SY Weng and YB Zhao and X Chen and XH Peng, PHYSICAL REVIEW B, 105, 024107 (2022). (DOI: 10.1103/PhysRevB.105.024107) (abstract)
Carbon-induced strengthening of bcc iron at the atomic scale, A Allera and F Ribeiro and M Perez and D Rodney, PHYSICAL REVIEW MATERIALS, 6, 013608 (2022). (DOI: 10.1103/PhysRevMaterials.6.013608) (abstract)
Determining the Adsorption Free Energies of Small Organic Molecules and Intrinsic Ions at the Terrace and Steps of Calcite, J Aufort and A Schuitemaker and R Green and R Demichelis and P Raiteri and JD Gale, CRYSTAL GROWTH & DESIGN (2022). (DOI: 10.1021/acs.cgd.1c01414) (abstract)
Molecular dynamics simulations of microstructure and dynamic shearing behaviors of kaolinite-water-salt system, X Kang and X Zou and HM Sun and XY Ma and RP Chen, APPLIED CLAY SCIENCE, 218, 106414 (2022). (DOI: 10.1016/j.clay.2022.106414) (abstract)
Nanoscale shear cohesion between cement hydrates: The role of water diffusivity under structural and electrostatic confinement, E Duque- Redondo and E Masoero and H Manzano, CEMENT AND CONCRETE RESEARCH, 154, 106716 (2022). (DOI: 10.1016/j.cemconres.2022.106716) (abstract)
Molecular dynamics simulation of mechanical behavior and phase transformation of nanocrystalline NiTi shape memory alloy with gradient structure, M Wang and SY Jiang and D Sun and YQ Zhang and BY Yan, COMPUTATIONAL MATERIALS SCIENCE, 204, 111186 (2022). (DOI: 10.1016/j.commatsci.2022.111186) (abstract)
Charge transfer and polarisability in ionic liquids: a case study, F Philippi and K Goloviznina and Z Gong and S Gehrke and B Kirchner and AAH Padua and PA Hunt, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 3144-3162 (2022). (DOI: 10.1039/d1cp04592j) (abstract)
Hybrid parallelization of molecular dynamics simulations to reduce load imbalance, J Morillo and M Vassaux and PV Coveney and M Garcia-Gasulla, JOURNAL OF SUPERCOMPUTING, 78, 9184-9215 (2022). (DOI: 10.1007/s11227-021-04214-4) (abstract)
Transport of a self-propelled tracer through a hairy cylindrical channel: interplay of stickiness and activity, R Sahoo and L Theeyancheri and R Chakrabarti, SOFT MATTER, 18, 1310-1318 (2022). (DOI: 10.1039/d1sm01693h) (abstract)
Clay Swelling: Role of Cations in Stabilizing/Destabilizing Mechanisms, WL Chen and RC Grabowski and S Goel, ACS OMEGA, 7, 3185-3191 (2022). (DOI: 10.1021/acsomega.1c04384) (abstract)
Atomistic vs. continuum models of nanoporous elastic solid: Stress fields, size-dependent effective stiffness and surface constants, VI Kushch, MECHANICS OF MATERIALS, 166 (2022). (DOI: 10.1016/j.mechmat.2022.104223) (abstract)
Thermal conductivity of Aluminum/Graphene metal-matrix composites: From the thermal boundary conductance to thermal regulation, N Wei and CJ Zhou and ZH Li and BX Ou and K Zhao and PS Yu and SC Li and JH Zhao, MATERIALS TODAY COMMUNICATIONS, 30, 103147 (2022). (DOI: 10.1016/j.mtcomm.2022.103147) (abstract)
Simple structure descriptors quantifying the diffusion of ethene in small-pore zeolites: insights from molecular dynamic simulations, G Yang and CM Wang and Y Li and YJ Du and YD Wang and ZK Xie, INORGANIC CHEMISTRY FRONTIERS, 9, 1590-1602 (2022). (DOI: 10.1039/d1qi01556g) (abstract)
Dynamical evolution of the Schottky barrier as a determinant contribution to electron-hole pair stabilization and photocatalysis of plasmon-induced hot carriers, M Berdakin and G Soldano and FP Bonafe and V Liubov and B Aradi and T Frauenheim and CG Sanchez, NANOSCALE, 14, 2816-2825 (2022). (DOI: 10.1039/d1nr04699c) (abstract)
Effects of Li2O on structure of CaO-SiO2-CaF2-Na2O glasses and origin of crystallization delay, TM Yeo and JM Jeon and SH Hyun and HM Ha and JW Cho, JOURNAL OF MOLECULAR LIQUIDS, 347, 117997 (2022). (DOI: 10.1016/j.molliq.2021.117997) (abstract)
Water molecules adsorption by a porous carbon matrix in the presence of NaCl impurities using molecular dynamic simulation, RA Moghadam and SM Sajadi and NH Abu-Hamdeh and S Bezzina and R Kalbasi and A Karimipour and F Ghaemi and D Baleanu, JOURNAL OF MOLECULAR LIQUIDS, 347, 117998 (2022). (DOI: 10.1016/j.molliq.2021.117998) (abstract)
Dynamic aspects of graphene deformation and fracture from approximate density functional theory, GS Jung and S Irle and BG Sumpter, CARBON, 190, 183-193 (2022). (DOI: 10.1016/j.carbon.2022.01.002) (abstract)
Thermal rectification effect of pristine graphene induced by vdW heterojunction substrate, GF Chen and WL Bao and J Chen and ZL Wang, CARBON, 190, 170-182 (2022). (DOI: 10.1016/j.carbon.2022.01.012) (abstract)
Mixtures of discotic and spherical soft particles: de-mixing, liquid crystal behaviour and relative solubility, V Mazzilli and K Satoh and G Saielli, JOURNAL OF MOLECULAR LIQUIDS, 347, 117973 (2022). (DOI: 10.1016/j.molliq.2021.117973) (abstract)
Dynamic mechanical behaviors of metallic glass-shape memory alloy bilayered nanocomposite under shock wave compression, YH Zhang and JF Xu and YQ Hu and JJ Li and SH Ding and R Xia, JOURNAL OF NON-CRYSTALLINE SOLIDS, 581, 121419 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121419) (abstract)
Precursor formation and crystal nucleation in stretched polyethylene/carbon nanotube nanocomposites, YJ Nie and J Yang and ZF Liu and ZP Zhou and YQ Ming and TF Hao, POLYMER, 239, 124438 (2022). (DOI: 10.1016/j.polymer.2021.124438) (abstract)
Korali: Efficient and scalable software framework for Bayesian uncertainty quantification and stochastic optimization, SM Martin and D Waelchli and G Arampatzis and AE Economides and P Karnakov and P Koumoutsakos, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 389, 114264 (2022). (DOI: 10.1016/j.cma.2021.114264) (abstract)
Modeling the effect of short-range order on cross-slip in an FCC solid solution, A Abu-Odeh and M Asta, ACTA MATERIALIA, 226, 117615 (2022). (DOI: 10.1016/j.actamat.2021.117615) (abstract)
Search strategy for rare microstructure to optimize material properties of filled rubber using machine learning based simulation, T Kojima and T Washio and S Hara and M Koishi, COMPUTATIONAL MATERIALS SCIENCE, 204, 111207 (2022). (DOI: 10.1016/j.commatsci.2022.111207) (abstract)
Reducing Kapitza resistance between graphene/water interface via interfacial superlattice structure, XY Peng and PF Jiang and YL Ouyang and S Lu and WJ Ren and J Chen, NANOTECHNOLOGY, 33, 035707 (2022). (DOI: 10.1088/1361-6528/ac2f5c) (abstract)
Computational Investigation of the Effect of Atomic Thermal Fluctuations on the Stick-Slip Motion in Friction Force Microscopy, Y Senda, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 91, 014602 (2022). (DOI: 10.7566/JPSJ.91.014602) (abstract)
Highly Regulatable Heat Conductance of Graphene-Sericin Hybrid for Responsive Textiles, XP Liang and AR Fan and Z Li and N Wei and W Fan and HR Liang and HM Wang and P Bi and S Li and XE Wu and HJ Lu and Q Hao and X Zhang and YY Zhang, ADVANCED FUNCTIONAL MATERIALS, 32, 2111121 (2022). (DOI: 10.1002/adfm.202111121) (abstract)
Species Content Effect on the Rejuvenation Degree of CuZr Metallic Glasses Under Thermal-Pressure Treatments, N Amigo and FJ Valencia, METALS AND MATERIALS INTERNATIONAL, 28, 2068-2074 (2022). (DOI: 10.1007/s12540-021-01119-y) (abstract)
Influence of Defect Number, Distribution Continuity and Orientation on Tensile Strengths of the CNT-Based Networks: A Molecular Dynamics Study, X Shi and XQ He and LG Sun and XF Liu, NANOSCALE RESEARCH LETTERS, 17, 15 (2022). (DOI: 10.1186/s11671-022-03656-w) (abstract)
Predicting the Supramolecular Assembly of Amphiphilic Peptides from Comprehensive Coarse-Grained Simulations, S Chakraborty and CM Berac and M Urschbach and D Spitzer and M Mezger and P Besenius and T Speck, ACS APPLIED POLYMER MATERIALS, 4, 822-831 (2022). (DOI: 10.1021/acsapm.1c01208) (abstract)
Molecular origins of Epoxy-Amine/Iron oxide interphase formation, S Morsch and CR Wand and S Emad and S Lyon and F Siperstein and M Malanin and J Muche and A Caspari and A Drechsler and KJ Eichhorn and S Gibbon, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 613, 415-425 (2022). (DOI: 10.1016/j.jcis.2022.01.016) (abstract)
Unraveling local structure of molten salt KF-KCl-KI via molecular dynamics simulation, AY Galashev and KA Ivanichkina, CHEMICAL PHYSICS, 555, 111455 (2022). (DOI: 10.1016/j.chemphys.2022.111455) (abstract)
Features of ceramic nanoparticle deformation in aerosol deposition explored by molecular dynamics simulation, B Daneshian and F Gartner and H Assadi and MV Vidaller and D Hoche and T Klassen, SURFACE & COATINGS TECHNOLOGY, 429, 127886 (2022). (DOI: 10.1016/j.surfcoat.2021.127886) (abstract)
Carbonized sugarcane as interfacial photothermal evaporator for vapor generation, QY Zhang and XH Yang and HL Deng and YX Zhang and JH Hu and R Tian, DESALINATION, 526, 115544 (2022). (DOI: 10.1016/j.desal.2021.115544) (abstract)
Evolution and influence of GaN/AlN heterointerface during the thinning process of GaN film, YQ Zhou and YH Huang and JM Li and FL Zhu, APPLIED SURFACE SCIENCE, 608, 155151 (2022). (DOI: 10.1016/j.apsusc.2022.155151) (abstract)
Molecular dynamics study on the shock induced spallation of polyethylene, MAN Dewapriya and RE Miller, JOURNAL OF APPLIED PHYSICS, 131, 025102 (2022). (DOI: 10.1063/5.0072249) (abstract)
Temperature and interlayer coupling induced thermal transport across graphene/2D-SiC van der Waals heterostructure, MS Islam and I Mia and ASMJ Islam and C Stampfl and J Park, SCIENTIFIC REPORTS, 12, 761 (2022). (DOI: 10.1038/s41598-021-04740-4) (abstract)
Glassy or Amorphous? A Demonstration Using G-Phase Copper Containing a Fivefold Twinning Structure, SL Liu and HP Zhang and BY Sun and YH Sun and HY Bai and WH Wang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 754-762 (2022). (DOI: 10.1021/acs.jpclett.1c03842) (abstract)
Structures of cationic and anionic polyelectrolytes in aqueous solutions: the sign effect, CJ Lin and H Wei and HF Li and XZ Duan, SOFT MATTER, 18, 1603-1616 (2022). (DOI: 10.1039/d1sm01700d) (abstract)
Spontaneous Tilt of Single-Clamped Thermal Elastic Sheets, ZT Chen and DD Wan and MJ Bowick, PHYSICAL REVIEW LETTERS, 128, 028006 (2022). (DOI: 10.1103/PhysRevLett.128.028006) (abstract)
Atomistic simulation on the formation mechanism of bonding interface in explosive welding, JR Feng and R Liu and KY Liu and Q Zhou and RJ Yang and PW Chen, JOURNAL OF APPLIED PHYSICS, 131, 025903 (2022). (DOI: 10.1063/5.0069720) (abstract)
Chiral valley phonons and flat phonon bands in moire materials, I Maity and AA Mostofi and J Lischner, PHYSICAL REVIEW B, 105, L041408 (2022). (DOI: 10.1103/PhysRevB.105.L041408) (abstract)
Broadly manipulating the interfacial thermal energy transport across the Si/4H-SiC interfaces via nanopatterns, YX Xu and G Wang and YG Zhou, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 187, 122499 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122499) (abstract)
A portable and flexible implementation of the Wang-Landau algorithm in order to determine the density of states, F Moreno and S Davis and J Peralta, COMPUTER PHYSICS COMMUNICATIONS, 274, 108283 (2022). (DOI: 10.1016/j.cpc.2022.108283) (abstract)
From Atoms to Cells: Multiscale Modeling of a LiNixMnyCozO2 Cathodes for Li-Ion Batteries, LM Morgan and MM Islam and H Yang and K O'Regan and AN Patel and A Ghosh and E Kendrick and M Marinescu and GJ Offer and BJ Morgan and MS Islam and J Edge and A Walsh, ACS ENERGY LETTERS, 7, 108-122 (2022). (DOI: 10.1021/acsenergylett.1c02028) (abstract)
Impact velocity-dependent bonding mechanisms in metal cold spray, CD Reddy and ZQ Zhang and S Msolli and JY Guo and N Sridhar, SURFACE & COATINGS TECHNOLOGY, 433, 128085 (2022). (DOI: 10.1016/j.surfcoat.2022.128085) (abstract)
Solutes that reduce yield strength anisotropies in magnesium from first principles, MR Fellinger and LG Hector and DR Trinkle, PHYSICAL REVIEW MATERIALS, 6, 013607 (2022). (DOI: 10.1103/PhysRevMaterials.6.013607) (abstract)
Sintered Ti/Al core/shell nanoparticles: computational investigation of the effects of core volume fraction, heating rate, and room-temperature relaxation on tensile properties, HD Zhang and J Jeon and F Rahmani and S Nouranian and S Jiang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 025302 (2022). (DOI: 10.1088/1361-6463/ac2ad7) (abstract)
Unconventional superconductivity in magic-angle twisted trilayer graphene, A Fischer and ZAH Goodwin and AA Mostofi and J Lischner and DM Kennes and L Klebl, NPJ QUANTUM MATERIALS, 7, 5 (2022). (DOI: 10.1038/s41535-021-00410-w) (abstract)
Prediction of a Tensile Force-Induced Structural Phase Transition from beta-Ti3O5 to lambda-Ti3O5 by Molecular Dynamic Simulations, T Takeda and S Ohkoshi, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2022, e202101037 (2022). (DOI: 10.1002/ejic.202101037) (abstract)
MatOpt: A Python Package for Nanomaterials Design Using Discrete Optimization, CL Hanselman and XY Yin and DC Miller and CE Gounaris, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 295-308 (2022). (DOI: 10.1021/acs.jcim.1c00984) (abstract)
Mechanical response of pentadiamond: A DFT and molecular dynamics study, LC Felix and RM Tromer and CF Woellner and CS Tiwary and DS Galvao, PHYSICA B-CONDENSED MATTER, 629, 413576 (2022). (DOI: 10.1016/j.physb.2021.413576) (abstract)
Molecular study on anisotropic thermal conductivity of nanoscale liquid argon films with different configurations, L Jin and SFM Noraldeen and LP Zhou and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 185, 122325 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122325) (abstract)
Surface effect induced thickness-dependent stress intensity factors of nano-thickness cracked metal plates, SH Dong and XL Fang and PS Yu and JH Zhao, ENGINEERING FRACTURE MECHANICS, 261, 108235 (2022). (DOI: 10.1016/j.engfracmech.2022.108235) (abstract)
Rational design of microporous biochar based on ion exchange using carboxyl as an anchor for high-efficiency capture of gaseous p-xylene, D Yuan and LS Zhang and SG Wan and L Sun, SEPARATION AND PURIFICATION TECHNOLOGY, 286, 120402 (2022). (DOI: 10.1016/j.seppur.2021.120402) (abstract)
A molecular dynamics study of a cascade induced irradiation creep mechanism in pure copper, N Khiara and F Onimus and JP Crocombette and L Dupuy and T Pardoen and JP Raskin and Y Brechet, JOURNAL OF NUCLEAR MATERIALS, 560, 153518 (2022). (DOI: 10.1016/j.jnucmat.2022.153518) (abstract)
Atomistic simulation of the shock wave in copper single crystals with pre-existing dislocation network, IA Bryukhanov, INTERNATIONAL JOURNAL OF PLASTICITY, 151, 103171 (2022). (DOI: 10.1016/j.ijplas.2021.103171) (abstract)
Atomistic modelling of the immiscible Fe-Bi system from a constructed bond order potential, ZB Liang and YC Jiang and X Gong and HR Gong, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 025901 (2022). (DOI: 10.1088/1361-648X/ac2e8e) (abstract)
Simulation of defects, flexibility and rupture in biopolymer networks, MHJ Bailey and M Wilson, RSC ADVANCES, 12, 2171-2180 (2022). (DOI: 10.1039/d1ra07262e) (abstract)
Coarse-Grained Density Functional Theory Predictions via Deep Kernel Learning, G Sivaraman and NE Jackson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 1129-1141 (2022). (DOI: 10.1021/acs.jctc.1c01001) (abstract)
Nanoparticle Shape Influence over Poly(lactic acid) Barrier Properties by Molecular Dynamics Simulations, A Prada and RI Gonzalez and MB Camarada and S Allende and A Torres and J Sepulveda and J Rojas-Nunez and SE Baltazar, ACS OMEGA, 7, 2583-2590 (2022). (DOI: 10.1021/acsomega.1c04589) (abstract)
Effects of channel size, wall wettability, and electric field strength on ion removal from water in nanochannels, F Sofos and TE Karakasidis and IE Sarris, SCIENTIFIC REPORTS, 12, 641 (2022). (DOI: 10.1038/s41598-021-04620-x) (abstract)
Strain-Engineered Adhesion and Reversible Transfer Printing of Water Droplets and Nanoparticles, YF Ni and S Qian and Q Tong, ACS APPLIED MATERIALS & INTERFACES, 14, 4783-4790 (2022). (DOI: 10.1021/acsami.1c23349) (abstract)
Effect of wear particles and roughness on nanoscale friction, T Brink and E Milanese and JF Molinari, PHYSICAL REVIEW MATERIALS, 6, 013606 (2022). (DOI: 10.1103/PhysRevMaterials.6.013606) (abstract)
Development of a Charge-Implicit ReaxFF for C/H/O Systems, M Kanski and S Hrabar and ACT van Duin and Z Postawa, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 628-633 (2022). (DOI: 10.1021/acs.jpclett.1c03867) (abstract)
Coupling effects of water content, temperature, oxygen density, and polytetrafluoroethylene loading on oxygen transport through ionomer thin film on platinum surface in catalyst layer of proton exchange membrane fuel cell, XM Zhang and QG Li and C Si and YJ Zhong and XD Wang and L Jiao and K Deng and YL Wang and QX Liu and YZ Xia, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 4062-4074 (2022). (DOI: 10.1016/j.ijhydene.2021.11.019) (abstract)
Enhanced Interfacial Properties of Carbon Nanomaterial-Coated Glass Fiber-Reinforced Epoxy Composite: A Molecular Dynamics Study, Y Song and ZB Lan and JG Deng and ZL Xu and Y Nie and YM Chen and B Yang and HL Hao, FRONTIERS IN MATERIALS, 8, 828001 (2022). (DOI: 10.3389/fmats.2021.828001) (abstract)
Atomistic studies of the responses of composites with thermal residual stresses and defects under uniaxial loading, YN Xiong and WY Hu and Y Shu and X Luo and ZB Zhang and JZ He and CC Yin and KH Zheng, JOURNAL OF ALLOYS AND COMPOUNDS, 901, 163664 (2022). (DOI: 10.1016/j.jallcom.2022.163664) (abstract)
Correlation between vibrational anomalies and emergent anharmonicity of the local potential energy landscape in metallic glasses, ZY Yang and YJ Wang and A Zaccone, PHYSICAL REVIEW B, 105, 014204 (2022). (DOI: 10.1103/PhysRevB.105.014204) (abstract)
Molecular dynamics simulation of the amorphization and alloying of a mechanically milled Fe-Cu system, J Syarif and V Gillette and HA Hussien and K Badawy and N Jisrawi, JOURNAL OF NON-CRYSTALLINE SOLIDS, 580, 121410 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121410) (abstract)
In-situ deformation and the size-dependent yielding behaviour of Mg24Y5, J Wu and SR Lu and RR Chen and YL Chiu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 835, 142633 (2022). (DOI: 10.1016/j.msea.2022.142633) (abstract)
Vacancy dependent mechanical behaviors of high-entropy alloy, J Peng and BB Xie and X Zeng and QH Fang and B Liu and PK Liaw and J Li, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 218, 107065 (2022). (DOI: 10.1016/j.ijmecsci.2022.107065) (abstract)
Low-temperature and high-voltage lithium-ion battery enabled by localized high-concentration carboxylate electrolytes, TT Feng and GZ Yang and S Zhang and ZQ Xu and HP Zhou and MQ Wu, CHEMICAL ENGINEERING JOURNAL, 433, 134138 (2022). (DOI: 10.1016/j.cej.2021.134138) (abstract)
Reactive force-field molecular dynamics simulation for the surface reaction of SiHx (x=2-4) species on Si(100)-(2?1):H surfaces in chemical vapor deposition processes, N Uene and T Mabuchi and M Zaitsu and S Yasuhara and T Tokumasu, COMPUTATIONAL MATERIALS SCIENCE, 204, 111193 (2022). (DOI: 10.1016/j.commatsci.2022.111193) (abstract)
Twin boundary migration and reactions with stacking fault tetrahedron in Cu and CoCrCuFeNi high-entropy alloy, T Fu and H Hu and S Hu and QH Liang and SY Weng and YB Zhao and X Chen and XH Peng, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 17, 282-292 (2022). (DOI: 10.1016/j.jmrt.2022.01.006) (abstract)
An atomistic model for the thermal resistance of a liquid-solid interface, NG Hadjiconstantinou and MM Swisher, JOURNAL OF FLUID MECHANICS, 934, R2 (2022). (DOI: 10.1017/jfm.2021.1136) (abstract)
Exploration of the Adsorption Kinetics of Surfactants at the Water-Oil Interface via Grand-Canonical Molecular Dynamics Simulations, XD Yang and W Chen and Y Ren and LY Chu, LANGMUIR, 38, 1277-1286 (2022). (DOI: 10.1021/acs.langmuir.1c03205) (abstract)
Wettability of Penta-Graphene: A Molecular Dynamics Simulation Approach, MT Rad and M Foroutan, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 1590-1599 (2022). (DOI: 10.1021/acs.jpcc.1c06826) (abstract)
Robust ultrathin nanoporous MOF membrane with intra-crystalline defects for fast water transport, XL Wang and Q Lyu and TZ Tong and K Sun and LC Lin and CYY Tang and FL Yang and MD Guiver and X Quan and YC Dong, NATURE COMMUNICATIONS, 13, 266 (2022). (DOI: 10.1038/s41467-021-27873-6) (abstract)
Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents, S Spittle and D Poe and B Doherty and C Kolodziej and L Heroux and MA Haque and H Squire and T Cosby and Y Zhang and C Fraenza and S Bhattacharyya and M Tyagi and J Peng and RA Elgammal and T Zawodzinski and M Tuckerman and S Greenbaum and B Gurkan and M Dadmun and EJ Maginn and J Sangoro, NATURE COMMUNICATIONS, 13, 219 (2022). (DOI: 10.1038/s41467-021-27842-z) (abstract)
Selectively tuning ionic thermopower in all-solid-state flexible polymer composites for thermal sensing, C Chi and M An and X Qi and Y Li and RH Zhang and GZ Liu and CJ Lin and H Huang and H Dang and B Demir and Y Wang and WG Ma and BL Huang and X Zhang, NATURE COMMUNICATIONS, 13, 221 (2022). (DOI: 10.1038/s41467-021-27885-2) (abstract)
Structure and dynamics of acetonitrile: Molecular simulation and neutron scattering, SR Cohen and M Plazanet and S Rols and DJ Voneshen and JT Fourkas and B Coasne, JOURNAL OF MOLECULAR LIQUIDS, 348, 118423 (2022). (DOI: 10.1016/j.molliq.2021.118423) (abstract)
Anisotropic phonon transport in van der Waals nanostructures, Y Tao and S Cai and C Wu and ZY Wei and X Lu and Y Zhang and YF Chen, PHYSICS LETTERS A, 427, 127920 (2022). (DOI: 10.1016/j.physleta.2022.127920) (abstract)
High-Throughput Automatic Integrated Material Calculations and Data Management Intelligent Platform and the Application in Novel Alloys, GJ Wang and KQ Li and LY Peng and YM Zhang and J Zhou and ZM Sun, ACTA METALLURGICA SINICA, 58, 75-88 (2022). (DOI: 10.11900/0412.1961.2021.00041) (abstract)
CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems, YK Choi and NR Kern and S Kim and K Kanhaiya and Y Afshar and SH Jeon and S Jo and BR Brooks and J Lee and EB Tadmor and H Heinz and W Im, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 479-493 (2022). (DOI: 10.1021/acs.jctc.1c00996) (abstract)
Structure of alumina glass, H Hashimoto and Y Onodera and S Tahara and S Kohara and K Yazawa and H Segawa and M Murakami and K Ohara, SCIENTIFIC REPORTS, 12, 516 (2022). (DOI: 10.1038/s41598-021-04455-6) (abstract)
Grain size dependencies of intergranular solute segregation in nanocrystalline materials, N Tuchinda and CA Schuh, ACTA MATERIALIA, 226, 117614 (2022). (DOI: 10.1016/j.actamat.2021.117614) (abstract)
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Modeling the mechanisms for formation of helices and perversions in elastic nanofilaments through molecular dynamics, JPT Lopes and FV de Abreu and R Simoes, POLYMER BULLETIN, 79, 1929-1947 (2022). (DOI: 10.1007/s00289-021-04013-0) (abstract)
Energy transfer processes in hyperfluorescent organic light-emitting diodes, E Cho and M Hong and YS Yang and YJ Cho and V Coropceanu and JL Bredas, JOURNAL OF MATERIALS CHEMISTRY C, 10, 4629-4636 (2022). (DOI: 10.1039/d1tc05090g) (abstract)
Deep learning-driven molecular dynamics simulations of molten carbonates: 1. Local structure and transport properties of molten Li2CO3-Na2CO3 system, TX Feng and B Yang and GM Lu, IONICS, 28, 1231-1248 (2022). (DOI: 10.1007/s11581-021-04429-8) (abstract)
Mechanical and heat transport properties of Ti1-xZrxNiSn half-Heuslers: A molecular dynamic simulation study using ab initio-based interaction potentials, J Miranda and T Gruhn, COMPUTATIONAL MATERIALS SCIENCE, 204, 111147 (2022). (DOI: 10.1016/j.commatsci.2021.111147) (abstract)
The phase behaviour of cetyltrimethylammonium chloride surfactant aqueous solutions at high concentrations: an all-atom molecular dynamics simulation study, FD Tsourtou and SD Peroukidis and LD Peristeras, SOFT MATTER, 18, 1371-1384 (2022). (DOI: 10.1039/d1sm01639c) (abstract)
Structure and lattice thermal conductivity of grain boundaries in silicon by using machine learning potential and molecular dynamics, S Fujii and A Seko, COMPUTATIONAL MATERIALS SCIENCE, 204, 111137 (2022). (DOI: 10.1016/j.commatsci.2021.111137) (abstract)
Molecular origin of fast evaporation at the solid-water-vapor line in a sessile droplet, YF Huang and C Zhang and S Meng, NANOSCALE, 14, 2729-2734 (2022). (DOI: 10.1039/d1nr07479b) (abstract)
Boron removal by water molecules inside covalent organic framework (COF) multilayers, X Zhang and MJ Wei and Z Zhang and XS Shi and Y Wang, DESALINATION, 526, 115548 (2022). (DOI: 10.1016/j.desal.2022.115548) (abstract)
Nonequilibrium molecular dynamics (NEMD) modeling of nanoscale hydrodynamics of clay-water system at elevated temperature, Z Zhang and XY Song, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 46, 889-909 (2022). (DOI: 10.1002/nag.3325) (abstract)
A hybrid lattice Boltzmann-molecular dynamics-immersed boundary method model for the simulation of composite foams, M Ataei and E Pirmorad and F Costa and SJ Han and CB Park and M Bussmann, COMPUTATIONAL MECHANICS, 69, 1177-1190 (2022). (DOI: 10.1007/s00466-021-02136-9) (abstract)
Decomposition of < c plus a > Dislocations in Magnesium Alloys, ZK Li and J Tang and XB Tian and QY Wang and WT Jiang and HD Fan, ACTA MECHANICA SOLIDA SINICA, 35, 461-469 (2022). (DOI: 10.1007/s10338-021-00288-y) (abstract)
Atomistic insights into uptake of hydrogen peroxide by TiO2 particles as a function of humidity, SD Yuan and SS Liu and XY Wang and H Zhang and SL Yuan, JOURNAL OF MOLECULAR LIQUIDS, 346, 117097 (2022). (DOI: 10.1016/j.molliq.2021.117097) (abstract)
Asphaltenes as novel thermal conductivity enhancers for liquid paraffin: Insight from in silico modeling, AD Glova and VM Nazarychev and SV Larin and AV Lyulin and SV Lyulin and AA Gurtovenko, JOURNAL OF MOLECULAR LIQUIDS, 346, 117112 (2022). (DOI: 10.1016/j.molliq.2021.117112) (abstract)
Capacitance response and concentration fluctuations close to ionic liquid-solvent demixing, C Cruz and E Lomba and A Ciach, JOURNAL OF MOLECULAR LIQUIDS, 346, 117078 (2022). (DOI: 10.1016/j.molliq.2021.117078) (abstract)
Molecular simulation of the viscosity of asymmetric dense mixtures, JP Crusius and S Delage-Santacreu and G Galliero and V Vesovic, JOURNAL OF MOLECULAR LIQUIDS, 346, 117052 (2022). (DOI: 10.1016/j.molliq.2021.117052) (abstract)
Study on effect of different surface roughness on nanofluid flow in nanochannel by using molecular dynamics simulation, YJ Qin and J Zhao and Z Liu and C Wang and H Zhang, JOURNAL OF MOLECULAR LIQUIDS, 346, 117148 (2022). (DOI: 10.1016/j.molliq.2021.117148) (abstract)
Influence of the substitution position in the tetratopic building blocks on the self-assembly process, L Baran and K Dyk and DM Kaminski and M Stankevic and W Rzysko and D Tarasewicz and T Zientarski, JOURNAL OF MOLECULAR LIQUIDS, 346, 117074 (2022). (DOI: 10.1016/j.molliq.2021.117074) (abstract)
Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors, M Reisjalali and R Manurung and P Carbone and A Troisi, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 294-305 (2022). (DOI: 10.1039/d1me00165e) (abstract)
Recovery of MOF-5 from Extreme High-Pressure Conditions Facilitated by a Modern Pressure Transmitting Medium, SJ Baxter and NC Burtch and JD Evans and AD Ready and AP Wilkinson and A Schneemann, CHEMISTRY OF MATERIALS, 34, 768-776 (2022). (DOI: 10.1021/acs.chemmater.1c03613) (abstract)
Molecular dynamics studies of < a >-type screw dislocation core structure polymorphism in titanium, M Poschmann and IS Winter and M Asta and DC Chrzan, PHYSICAL REVIEW MATERIALS, 6, 013603 (2022). (DOI: 10.1103/PhysRevMaterials.6.013603) (abstract)
Molecular dynamics study of thermal properties of polyamide nanocomposites reinforced with natural biofillers, S Krishna and I Sreedhar and CM Patel, MATERIALS TODAY CHEMISTRY, 23, 100756 (2022). (DOI: 10.1016/j.mtchem.2021.100756) (abstract)
Molecular Dynamics Study on the Combined Effects of the Nanostructure and Wettability of Solid Surfaces on Bubble Nucleation, WJ Zhou and YH Zhang and JJ Wei, LANGMUIR, 38, 1223-1230 (2022). (DOI: 10.1021/acs.langmuir.1c02992) (abstract)
Interfacial water asymmetry at ideal electrochemical interfaces, A Shandilya and K Schwarz and R Sundararaman, JOURNAL OF CHEMICAL PHYSICS, 156, 014705 (2022). (DOI: 10.1063/5.0076038) (abstract)
Superscalability of the random batch Ewald method, JY Liang and P Tan and Y Zhao and L Li and S Jin and L Hong and ZL Xu, JOURNAL OF CHEMICAL PHYSICS, 156, 014114 (2022). (DOI: 10.1063/5.0073424) (abstract)
Hydrodynamic slip of alkali chloride solutions in uncharged graphene nanochannels, A Kunhunni and SK Kannam and SP Sathian and BD Todd and PJ Daivis, JOURNAL OF CHEMICAL PHYSICS, 156, 014704 (2022). (DOI: 10.1063/5.0054681) (abstract)
Ultralow friction of graphene-coated silica nanoparticle film, HX Li and PS Branicio, COMPUTATIONAL MATERIALS SCIENCE, 204, 111184 (2022). (DOI: 10.1016/j.commatsci.2021.111184) (abstract)
Applied stress anisotropy effect on melting of tungsten: molecular dynamics study, D Akzhigitov and T Srymbetov and B Golman and C Spitas and ZN Utegulov, COMPUTATIONAL MATERIALS SCIENCE, 204, 111139 (2022). (DOI: 10.1016/j.commatsci.2021.111139) (abstract)
A new universal force-field for the Li2S-P2S5 system, S Ariga and T Ohkubo and S Urata and Y Imamura and T Taniguchi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 2567-2581 (2022). (DOI: 10.1039/d1cp05393k) (abstract)
Simulating the nematic-isotropic phase transition of liquid crystal model via generalized replica-exchange method, K Takemoto and Y Ishii and H Washizu and K Kim and N Matubayasi, JOURNAL OF CHEMICAL PHYSICS, 156, 014901 (2022). (DOI: 10.1063/5.0073105) (abstract)
Facile equilibration of well-entangled semiflexible bead-spring polymer melts, JD Dietz and RS Hoy, JOURNAL OF CHEMICAL PHYSICS, 156, 014103 (2022). (DOI: 10.1063/5.0072386) (abstract)
Quasi-harmonic theory for phonon thermal boundary conductance at high temperatures, PE Hopkins and JA Tomko and A Giri, JOURNAL OF APPLIED PHYSICS, 131, 015101 (2022). (DOI: 10.1063/5.0071429) (abstract)
Shock response of pre-existing spall damage in copper, PY Chen and XX Wang and P Wang and AM He, JOURNAL OF APPLIED PHYSICS, 131, 015903 (2022). (DOI: 10.1063/5.0070971) (abstract)
Multi-scale modeling of ionic electrospray emission, J Asher and ZY Huang and C Cui and JS Wang, JOURNAL OF APPLIED PHYSICS, 131, 014902 (2022). (DOI: 10.1063/5.0071483) (abstract)
Modular Approach for the Synthesis of Bottlebrush Diblock Copolymers from Poly(Glycidyl Methacrylate)-block-Poly(Vinyldimethylazlactone) Backbones, B Hu and JM Carrillo and L Collins and KS Silmore and J Keum and PV Bonnesen and YY Wang and S Retterer and R Kumar and BS Lokitz, MACROMOLECULES, 55, 488-497 (2022). (DOI: 10.1021/acs.macromol.1c01849) (abstract)
On the thermodynamics of curved interfaces and the nucleation of hard spheres in a finite system, PM de Hijes and C Vega, JOURNAL OF CHEMICAL PHYSICS, 156, 014505 (2022). (DOI: 10.1063/5.0072175) (abstract)
Effect of Microstructural Damage on the Thermomechanical Properties of Electrodes in Proton Exchange Membrane Fuel Cells, J Zheng and C Feng and PW Ming and CM Zhang, ACS APPLIED MATERIALS & INTERFACES, 14, 2918-2929 (2022). (DOI: 10.1021/acsami.1c21529) (abstract)
The role of TCP structures in glass formation of Ni50Ag50 alloys, L Hu and Z Tian and YC Liang and TH Gao and Q Chen and Q Zheng and YX Luo and Q Xie, JOURNAL OF ALLOYS AND COMPOUNDS, 897, 162743 (2022). (DOI: 10.1016/j.jallcom.2021.162743) (abstract)
Negligible contribution of inter-dot coherent modes to heat conduction in quantum-dot superlattice, C Shao and J Shiomi, MATERIALS TODAY PHYSICS, 22, 100601 (2022). (DOI: 10.1016/j.mtphys.2021.100601) (abstract)
Molecular dynamics study on the adsorption and thermal properties of paraffin in graphene, SY Wu and HD Xie and W Jiang and QY Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 186, 122436 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122436) (abstract)
Homogeneous ice nucleation rate at negative pressures: The role of the density anomaly, E Rosky and W Cantrell and TS Li and RA Shaw, CHEMICAL PHYSICS LETTERS, 789, 139289 (2022). (DOI: 10.1016/j.cplett.2021.139289) (abstract)
Faceting of {11(2)over-bar6} twin interfaces in rolled pure magnesium, R Verma and L Kral and A Ostapovets, PHILOSOPHICAL MAGAZINE, 102, 861-874 (2022). (DOI: 10.1080/14786435.2021.2022232) (abstract)
Amorphous Intergranular Film Effect on the Texture and Structural Evolution During Cold-Rolling of Nanocrystalline Ni-Zr Alloys, KV Reddy and TJ Rupert and S Pal, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 53, 1025-1034 (2022). (DOI: 10.1007/s11661-021-06574-1) (abstract)
Computational study of the dissolution of cellulose into single chains: the role of the solvent and agitation, E Bering and JO Torstensen and A Lervik and AS de Wijn, CELLULOSE, 29, 1365-1380 (2022). (DOI: 10.1007/s10570-021-04382-9) (abstract)
Nanohardness from First Principles with Active Learning on Atomic Environments, EV Podryabinkin and AG Kvashnin and M Asgarpour and II Maslenikov and DA Ovsyannikov and PB Sorokin and MY Popov and AV Shapeev, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 1109-1121 (2022). (DOI: 10.1021/acs.jctc.1c00783) (abstract)
Key Factors Governing Initial Stages of Lipid Droplet Formation, S Kim and CH Li and RV Farese and TC Walther and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 453-462 (2022). (DOI: 10.1021/acs.jpcb.1c09683) (abstract)
Refined Classical Force Field for Choline Chloride and Ethylene Glycol Mixtures over Wide Composition Range, Y Zhang and H Squire and B Gurkan and EJ Maginn, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 67, 1864-1871 (2022). (DOI: 10.1021/acs.jced.1c00841) (abstract)
Effect of graphene on the mechanical properties of metallic glasses: Insight from molecular dynamics simulation, TQ Zhao and HY Song and MR An and MX Xiao, MATERIALS CHEMISTRY AND PHYSICS, 278, 125695 (2022). (DOI: 10.1016/j.matchemphys.2022.125695) (abstract)
H-passivated nanoporous graphene membranes for CO2/N-2 separation: A reactive molecular dynamic simulation, Z Negaresh and M Fazli and SM Hashemianzadeh, JOURNAL OF MOLECULAR STRUCTURE, 1253, 132255 (2022). (DOI: 10.1016/j.molstruc.2021.132255) (abstract)
Insights from molecular dynamics simulations of albumin adsorption on hydrophilic and hydrophobic surfaces, M Moulod and S Moghaddam, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 112, 108120 (2022). (DOI: 10.1016/j.jmgm.2021.108120) (abstract)
Experimental characterization and molecular modeling of kerogen in Silurian deep gas shale from southern Sichuan Basin, China, S Huang and XH Ma and HZ Yang and JF Wu and J Zhang and SX Zhao and DL Zhang and CY Ren and L Huang, ENERGY REPORTS, 8, 1497-1507 (2022). (DOI: 10.1016/j.egyr.2021.12.056) (abstract)
Multiple Twin Boundary-Regulated Metastable Pd for Ethanol Oxidation Reaction, C Liu and Y Shen and JF Zhang and G Li and XR Zheng and XP Han and LY Xu and SZ Zhu and YA Chen and YD Deng and WB Hu, ADVANCED ENERGY MATERIALS, 12, 2103505 (2022). (DOI: 10.1002/aenm.202103505) (abstract)
Effect of lubricants on the rotational transmission between solid-state gears, HH Lin and J Heinze and A Croy and R Gutierrez and G Cuniberti, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 13, 54-62 (2022). (DOI: 10.3762/bjnano.13.3) (abstract)
From graphene to graphene oxide: the importance of extended topological defects, AJ Marsden and M Skilbeck and M Healey and HR Thomas and M Walker and RS Edwards and NA Garcia and F Vukovic and H Jabraoui and TR Walsh and JP Rourke and NR Wilson, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 2318-2331 (2022). (DOI: 10.1039/d1cp04316a) (abstract)
Multiscale Simulation of an Influenza A M2 Channel Mutant Reveals Key Features of Its Markedly Different Proton Transport Behavior, LC Watkins and WF DeGrado and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 769-776 (2022). (DOI: 10.1021/jacs.1c09281) (abstract)
Roles of Small Molecules in the Stability and Sensitivity of CL-20-Based Host-Guest Explosives under Electric Fields: A Reactive Molecular Dynamics Study, JD Zhang and W Guo, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 286-295 (2022). (DOI: 10.1021/acs.jpca.1c09409) (abstract)
Micro-spall damage and subsequent re-compaction of release melted lead under shock loading, XX Wang and TT Zhou and ZY Sun and XF Shi and HQ Sun and FG Zhang and JW Yin and AM He and P Wang, COMPUTATIONAL MATERIALS SCIENCE, 203, 111178 (2022). (DOI: 10.1016/j.commatsci.2021.111178) (abstract)
Influence of Long-Range Forces on the Transition States and Dynamics of NaCl Ion-Pair Dissociation in Water, DD Wang and RJ Zhao and JD Weeks and P Tiwary, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 545-551 (2022). (DOI: 10.1021/acs.jpcb.1c09454) (abstract)
Effect of Cage Occupancy on Stability and Decomposition of Methane Hydrate, D Kainai and DS Bai, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 492-502 (2022). (DOI: 10.1021/acs.jpcb.1c07582) (abstract)
Interlayer water structure of phyllomanganates: Insights from MD simulations of chalcophanite-group oxide dehydration, S Han and KD Kwon, GEOCHIMICA ET COSMOCHIMICA ACTA, 318, 495-509 (2022). (DOI: 10.1016/j.gca.2021.11.036) (abstract)
Anomalous solid-like necking of confined water outflow in hydrophobic nanopores, Y Gao and MZ Li and HZ Zhang and Y Zhang and WY Lu and BX Xu, MATTER, 5, 265-280 (2022). (DOI: 10.1016/j.matt.2021.11.023) (abstract)
Surpassing the stiffness-extensibility trade-off of elastomers via mastering the hydrogen-bonding clusters, Z Zhang and JC Luo and S Zhao and SR Ge and JMY Carrillo and JK Keum and C Do and SW Cheng and YY Wang and AP Sokolov and PF Cao, MATTER, 5, 237-+ (2022). (DOI: 10.1016/j.matt.2021.11.007) (abstract)
Enabling high-energy-density aqueous batteries with bond-anchored electrolytes, Y Wang and TR Wang and DJ Dong and J Xie and YP Guan and YQ Huang and J Fan and YC Lu, MATTER, 5, 162-179 (2022). (DOI: 10.1016/j.matt.2021.10.021) (abstract)
Quantifying interfacial tensions of surface nanobubbles: How far can Young's equation explain?, H Teshima and H Kusudo and C Bistafa and Y Yamaguchi, NANOSCALE, 14, 2446-2455 (2022). (DOI: 10.1039/d1nr07428h) (abstract)
Interface optimization strategy for enhancing the mechanical and thermal properties of aligned graphene/Al composite, B Hou and P Liu and AQ Wang and JP Xie, JOURNAL OF ALLOYS AND COMPOUNDS, 900, 163555 (2022). (DOI: 10.1016/j.jallcom.2021.163555) (abstract)
Simulation of nucleation and evolution process of nuclei during solidification of Ti3Al alloy, C Li and ZY Hou and Y Niu and QH Gao and Z Wang and JG Wang and PF Zou, ACTA PHYSICA SINICA, 71, 016101 (2022). (DOI: 10.7498/aps.71.20211415) (abstract)
Interaction and dynamics of two nanodroplets separated by monolayer graphene, LJ Li and QQ Cao, JOURNAL OF MOLECULAR LIQUIDS, 345, 116987 (2022). (DOI: 10.1016/j.molliq.2021.116987) (abstract)
Molecular dynamics simulation of molten strontium chloride based on deep potential, D Guo and J Zhao and WS Liang and GM Lu, JOURNAL OF MOLECULAR LIQUIDS, 348, 118380 (2022). (DOI: 10.1016/j.molliq.2021.118380) (abstract)
The sp2-sp3 transition and shear slipping dominating the compressive deformation of diamond-like carbon, YF Yu and X Zhang and SW Yin and LC Bai and ZS Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 577, 121318 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121318) (abstract)
Evidence of negative thermal expansion in supercooled tantala, F Puosi and F Fidecaro and S Capaccioli and D Pisignano and D Leporini, JOURNAL OF NON-CRYSTALLINE SOLIDS, 577, 121308 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121308) (abstract)
In Silico Generation of a Topologically Diverse Zeolite-Templated Carbon Library, JS Wu and KX Zhang and H Yoo and Y Lee, CRYSTAL GROWTH & DESIGN, 22, 123-130 (2022). (DOI: 10.1021/acs.cgd.1c00620) (abstract)
Crystallographic-orientation-dependence plasticity of niobium under shock compressions, P Li and YF Huang and K Wang and SF Xiao and L Wang and SL Yao and WJ Zhu and WY Hu, INTERNATIONAL JOURNAL OF PLASTICITY, 150, 103195 (2022). (DOI: 10.1016/j.ijplas.2021.103195) (abstract)
Temperature-dependent deformation in silver-particle-covered copper nanowires by molecular dynamics simulation, PT Li and YQ Yang and V Koval and X Luo and JX Chen and W Zhang and EE Lin and BW Wang and HX Yan, JOURNAL OF MATERIOMICS, 8, 68-78 (2022). (DOI: 10.1016/j.jmat.2021.05.005) (abstract)
Structure and Pore Size Distribution in Nanoporous Carbon, YZ Wang and ZY Fan and P Qian and T Ala-Nissila and MA Caro, CHEMISTRY OF MATERIALS, 34, 617-628 (2022). (DOI: 10.1021/acs.chemmater.1c03279) (abstract)
An evaluation of the capacitive behavior of supercapacitors as a function of the radius of cations using simulations with a constant potential method, AJP Neto and DAC da Silva and VA Goncalves and H Zanin and RG Freitas and EE Fileti, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 3280-3288 (2022). (DOI: 10.1039/d1cp04350a) (abstract)
Thermal conductivity of Thue-Morse and double-period quasiperiodic graphene-hBN superlattices, IM Felix and LFC Pereira, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 186, 122464 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122464) (abstract)
A brute-force code searching for cell of non-identical displacement for CSL grain boundaries and interfaces, YS Xie and K Shibata and T Mizoguchi, COMPUTER PHYSICS COMMUNICATIONS, 273, 108260 (2022). (DOI: 10.1016/j.cpc.2021.108260) (abstract)
High interfacial thermal conductance across heterogeneous GaN/graphene interface, D Wu and H Ding and ZQ Fan and PZ Jia and HQ Xie and XK Chen, APPLIED SURFACE SCIENCE, 581, 152344 (2022). (DOI: 10.1016/j.apsusc.2021.152344) (abstract)
Melting and pre-melting of two-dimensional crystalline SiC nanoribbons, VV Hoang, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 137, 115012 (2022). (DOI: 10.1016/j.physe.2021.115012) (abstract)
Synergistic effects of twin boundary and phase boundary for enhancing ultimate strength and ductility of lamellar TiAl single crystals, HG Xiang and WL Guo, INTERNATIONAL JOURNAL OF PLASTICITY, 150, 103197 (2022). (DOI: 10.1016/j.ijplas.2021.103197) (abstract)
Platinum nanoparticle compression: Combining in situ TEM and atomistic modeling, IPM Espinosa and S Azadehranjbar and RK Ding and AJ Baker and TDB Jacobs and A Martini, APPLIED PHYSICS LETTERS, 120, 013101 (2022). (DOI: 10.1063/5.0078035) (abstract)
Thermal conductivity enhancement of phase change material with charged nanoparticle: A molecular dynamics simulation, CY Zhao and YB Tao and YS Yu, ENERGY, 242, 123033 (2022). (DOI: 10.1016/j.energy.2021.123033) (abstract)
High-Strength, Microporous, Two-Dimensional Polymer Thin Films with Rigid Benzoxazole Linkage, KA Miller and LB Alemany and S Roy and QQ Yan and PG Demingos and CV Singh and S Alahakoon and E Egap and EL Thomas and PM Ajayan, ACS APPLIED MATERIALS & INTERFACES, 14, 1861-1873 (2022). (DOI: 10.1021/acsami.1c17501) (abstract)
The mechanism of plasticity and phase transition in iron single crystals under cylindrically divergent shock loading, JY Tan and ZY Jian and SF Xiao and XF Li and K Wang and L Wang and BW Huang and HQ Deng and WJ Zhu and WY Hu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 217, 107032 (2022). (DOI: 10.1016/j.ijmecsci.2021.107032) (abstract)
Designing high performance polymer nanocomposites by incorporating robustness-controlled polymeric nanoparticles: insights from molecular dynamics, GY Hou and S Li and J Liu and YX Weng and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 2813-2825 (2022). (DOI: 10.1039/d1cp04254h) (abstract)
Disordered carbon coating free Li0.2375La0.5875TiO3: a superior perovskite anode material for high power long-life lithium-ion batteries, KS Dai and QY Wang and YT Xie and M Shui and J Shu, JOURNAL OF MATERIALS SCIENCE, 57, 2825-2838 (2022). (DOI: 10.1007/s10853-021-06713-4) (abstract)
Annealing metallic glasses above T-g in order to accelerate the relaxation process in molecular dynamics simulations, D Sopu and X Yuan and J Eckert, APPLIED PHYSICS LETTERS, 120, 011904 (2022). (DOI: 10.1063/5.0073204) (abstract)
Formation and Anisotropic Mechanical Behavior of Stacking Fault Tetrahedron in Ni and CoCrFeNiMn High-Entropy Alloy, S Hu and T Fu and QH Liang and SY Weng and X Chen and YB Zhao and XH Peng, FRONTIERS IN MATERIALS, 8, 813382 (2022). (DOI: 10.3389/fmats.2021.813382) (abstract)
Wetting and electro-wetting behaviors of Bmim Bf(4) ionic liquid droplet on lyophobic and lyophilic solid substrates, FH Song and JY Xue and B Ma and J Fan and YC Wang and YH Jiang, JOURNAL OF MOLECULAR LIQUIDS, 347, 118405 (2022). (DOI: 10.1016/j.molliq.2021.118405) (abstract)
The investigation of Fe3O4 atomic aggregation in a nanochannel in the presence of magnetic field: Effects of nanoparticles distance center of mass, temperature and total energy via molecular dynamics approach, XL Liu and MA Fagiry and SM Sajadi and RA Almasri and A Karimipour and ZX Li and D Baleanu and F Ghaemi, JOURNAL OF MOLECULAR LIQUIDS, 348, 118400 (2022). (DOI: 10.1016/j.molliq.2021.118400) (abstract)
Ring structure characterization of nanoporous carbon materials prepared by thermal conversion of fullerenes: Insights from ReaxFF molecular dynamics simulations, SS Li and F Bian and XY Meng and D Zhai and HW Yang and GW Qin, CARBON, 189, 484-492 (2022). (DOI: 10.1016/j.carbon.2021.12.090) (abstract)
Dynamics and structural transformations of carbon onion-like structures under high-velocity impacts, ML Pereira and WF da Cunha and RT de Sousa and GDA Nze and DS Galva and JL Ribeiro, CARBON, 189, 422-429 (2022). (DOI: 10.1016/j.carbon.2021.12.064) (abstract)
Heat Conduction Theory Including Phonon Coherence, ZW Zhang and YY Guo and M Bescond and J Chen and M Nomura and S Volz, PHYSICAL REVIEW LETTERS, 128, 015901 (2022). (DOI: 10.1103/PhysRevLett.128.015901) (abstract)
Structure and dynamics behavior during the glass transition of the polyisoprene in the presence of pressure: A molecular dynamics simulation, W Sun and HY Wu and YL Luo and B Li and LX Mao and XY Zhao and LQ Zhang and YY Gao, POLYMER, 238, 124433 (2022). (DOI: 10.1016/j.polymer.2021.124433) (abstract)
Nucleation kinetics of the beta'' precipitate in dilute Mg-Y alloys: A kinetic Monte Carlo study, HT Liao and H Kimizuka and A Ishii and JP Du and S Ogata, SCRIPTA MATERIALIA, 210, 114480 (2022). (DOI: 10.1016/j.scriptamat.2021.114480) (abstract)
Molecular dynamics simulations of ionic liquid/poly(vinylidene fluoride) systems: Ion transport with different anions, MH Qu and SS Li and J Chen and YQ Xiao and JJ Xiao, SOLID STATE IONICS, 375, 115798 (2022). (DOI: 10.1016/j.ssi.2021.115798) (abstract)
Mechanical Properties of All MoS2 Monolayer Heterostructures: Crack Propagation and Existing Notch Study, RK Zahedi and N Alajlan and HK Zahedi and T Rabczuk, CMC-COMPUTERS MATERIALS & CONTINUA, 70, 4635-4655 (2022). (DOI: 10.32604/cmc.2022.017682) (abstract)
A Multiscale Simulation Approach for the Mechanical Response of Copper/Nickel Nanofoams With Experimental Validation, H Ke and A Loaiza and AG Jimenez and DF Bahr and I Mastorakos, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 144, 011011 (2022). (DOI: 10.1115/1.4051806) (abstract)
Mechanical Enhancement of Graded Nanoporous Structure, LJ He and N Abdolrahim, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 144, 011007 (2022). (DOI: 10.1115/1.4051470) (abstract)
Mechanical Properties and Strain Transfer Behavior of Molybdenum Ditelluride (MoTe2) Thin Films, SA Chowdhury and K Inzani and T Pena and A Dey and SM Wu and SM Griffin and H Askari, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 144, 011006 (2022). (DOI: 10.1115/1.4051306) (abstract)
Composite entanglement topology and extensional rheology of symmetric ring-linear polymer blends, TC O'Connor and T Ge and GS Grest, JOURNAL OF RHEOLOGY, 66, 49-65 (2022). (DOI: 10.1122/8.0000319) (abstract)
Anisotropic strength behavior of single-crystal TATB, MP Kroonblawd and BA Steele and MD Nelms and LE Fried and RA Austin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 014004 (2022). (DOI: 10.1088/1361-651X/ac3ca4) (abstract)
A quantitative criterion for predicting solid-state disordering during biaxial, high strain rate deformation, MF Becker and D Kovar, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 015006 (2022). (DOI: 10.1088/1361-651X/ac3cca) (abstract)
Adsorption and desorption behavior of titanium-decorated polycrystalline graphene toward hydrogen storage: a molecular dynamics study, N Luhadiya and SI Kundalwal and SK Sahu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 49 (2022). (DOI: 10.1007/s00339-021-05194-1) (abstract)
Surface lattice Green's functions for high-entropy alloys, WG Nohring and J Griesser and P Dondl and L Pastewka, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 015007 (2022). (DOI: 10.1088/1361-651X/ac3ca2) (abstract)
Dislocation-Limited Thermal Conductivity in LiF: Revisiting Perturbative Models, L Lindsay and R Hanus and CA Polanco, JOM, 74, 547-555 (2022). (DOI: 10.1007/s11837-021-05061-7) (abstract)
Reduction Mechanism of Solid Electrolyte Interphase Formation on Lithium Metal Anode: Fluorine-Rich Electrolyte, Y Wu and QT Sun and Y Liu and PP Yu and BY Ma and H Yang and M Xie and T Cheng, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 010503 (2022). (DOI: 10.1149/1945-7111/ac44bc) (abstract)
Polymorph selection of magnesium under different pressures: A simulation study, W Liu and BQ Wu and ZA Tian and YF Mo and TF Xi and ZY Wan and RS Liu and HR Liu, CHINESE PHYSICS B, 31, 016103 (2022). (DOI: 10.1088/1674-1056/ac2e5e) (abstract)
Nanobubble capillary force between parallel plates, E Bird and Z Liang, PHYSICS OF FLUIDS, 34, 013301 (2022). (DOI: 10.1063/5.0075962) (abstract)
Uniaxial tensile deformation and fracture process of structures forming by unsaturated intercalation of amine molecule into C-S-H gel, DW Sun and Y Zheng and JH Yan and YL Wang and JF Wang and ZM Wang and ZR Chen and YF Cai and SP Cui and MZ Lan and ZY Wang, JOURNAL OF MOLECULAR MODELING, 28, 29 (2022). (DOI: 10.1007/s00894-021-04998-5) (abstract)
Molecular dynamic simulations of plasticity and phase transition in Mg polycrystalline under shock compression, ZY Jian and YC Chen and SF Xiao and L Wang and XF Li and K Wang and HQ Deng and WY Hu, APPLIED PHYSICS EXPRESS, 15, 015503 (2022). (DOI: 10.35848/1882-0786/ac43e3) (abstract)
Size-selective characterization of porous media via tortuous network analysis, BK Ryu and RN Zia, JOURNAL OF RHEOLOGY, 66, 219-233 (2022). (DOI: 10.1122/8.0000359) (abstract)
Construction and mechanism analysis on nanoscale thermal cloak by in- situ annealing silicon carbide film, J Zhang and HC Zhang and ZL Huang and WB Sun and YY Li, CHINESE PHYSICS B, 31, 014402 (2022). (DOI: 10.1088/1674-1056/ac2809) (abstract)
Mechanism of microweld formation and breakage during Cu-Cu wire bonding investigated by molecular dynamics simulation, BK Gu and SN Shen and H Li, CHINESE PHYSICS B, 31, 016101 (2022). (DOI: 10.1088/1674-1056/ac0e24) (abstract)
Molecular dynamics study of nanoscale droplets impacting on textured substrates of variable wettability, LJ Sun and JX Pan and X Wang and DW Jing, PHYSICS OF FLUIDS, 34, 012005 (2022). (DOI: 10.1063/5.0074573) (abstract)
The Impact of the Surface Modification on Tin-Doped Indium Oxide Nanocomposite Properties, A Fattahi and P Koohsari and MS Lakmehsari and K Ghandi, NANOMATERIALS, 12, 155 (2022). (DOI: 10.3390/nano12010155) (abstract)
Transverse effect on liquid viscosity: A many-body dissipative particle dynamics simulation study, LZ Ren and HB Hu and LY Bao and L Xie and J Wen, PHYSICS OF FLUIDS, 34, 012006 (2022). (DOI: 10.1063/5.0076121) (abstract)
Unified Nanotechnology Format: One Way to Store Them All, D Kutak and E Poppleton and HC Miao and P Sulc and I Barisic, MOLECULES, 27, 63 (2022). (DOI: 10.3390/molecules27010063) (abstract)
Dynamics of Antimicrobial Peptide Encapsulation in Carbon Nanotubes: The Role of Hydroxylation, MZ Dehaghani and F Yousefi and F Seidi and SM Sajadi and N Rabiee and S Habibzadeh and A Esmaeili and AH Mashhadzadeh and C Spitas and E Mostafavi and MR Saeb, INTERNATIONAL JOURNAL OF NANOMEDICINE, 17, 125-136 (2022). (DOI: 10.2147/IJN.S335380) (abstract)
A multi-scale method for complex flows of non-Newtonian fluids, F Tedeschi and GG Giusteri and L Yelash and M Lukacova-Medvid'ova, MATHEMATICS IN ENGINEERING, 4 (2022). (DOI: 10.3934/mine.2022050) (abstract)
Evaluation of Radiation Resistance of Polystyrene Using Molecular Dynamics Simulation, YH Yeon and H Shim and JH Park and NH Lee and JY Park and MS Chae and JH Mun and JH Lee and HJ Gwon, MATERIALS, 15, 346 (2022). (DOI: 10.3390/ma15010346) (abstract)
Fabrication of Nanopore in MoS2-Graphene vdW Heterostructure by Ion Beam Irradiation and the Mechanical Performance, X Wu and RX Yang and XY Chen and W Liu, NANOMATERIALS, 12, 196 (2022). (DOI: 10.3390/nano12020196) (abstract)
Generation of laser-driven flyer dominated by shock-induced shear bands: A molecular dynamics simulation study, DS Geng and DY Liu and JY Lu and C Chen and JY Wu and SZ Li and L Chen, CHINESE PHYSICS B, 31, 024101 (2022). (DOI: 10.1088/1674-1056/ac2f2d) (abstract)
Solar Wind Ion Sputtering of Sodium from Silicates Using Molecular Dynamics Calculations of Surface Binding Energies, LS Morrissey and OJ Tucker and RM Killen and S Nakhla and DW Savin, ASTROPHYSICAL JOURNAL LETTERS, 925, L6 (2022). (DOI: 10.3847/2041-8213/ac42d8) (abstract)
Simulating the Hydrodynamic Conditions of the Human Ascending Colon: A Digital Twin of the Dynamic Colon Model, M Schuett and C O'Farrell and K Stamatopoulos and CL Hoad and L Marciani and S Sulaiman and MJH Simmons and HK Batchelor and A Alexiadis, PHARMACEUTICS, 14, 184 (2022). (DOI: 10.3390/pharmaceutics14010184) (abstract)
Molecular Dynamics Simulation on Behaviors of Water Nanodroplets Impinging on Moving Surfaces, H Zhang and L Pan and XQ Xie, NANOMATERIALS, 12, 247 (2022). (DOI: 10.3390/nano12020247) (abstract)
An Investigation towards Coupling Molecular Dynamics with Computational Fluid Dynamics for Modelling Polymer Pyrolysis, TBY Chen and IMD Cordeiro and ACY Yuen and W Yang and QN Chan and J Zhang and SCP Cheung and GH Yeoh, MOLECULES, 27, 292 (2022). (DOI: 10.3390/molecules27010292) (abstract)
Growth and Deformation Simulation of Aluminum Bronze Grains Produced by Electron Beam Additive Manufacturing, AY Nikonov and DV Lychagin and AA Bibko and OS Novitskaya, METALS, 12, 114 (2022). (DOI: 10.3390/met12010114) (abstract)
Orientation-dependent shock compression behavior of non-porous/porous NiTi shape memory alloy: An atomic scale study, X Chen and ZW Wu and X Tang and HJ Hu and S Lu and HP Zheng, MATERIALS TODAY COMMUNICATIONS, 30, 103114 (2022). (DOI: 10.1016/j.mtcomm.2021.103114) (abstract)
Exploring High-Pressure Transformations in Low-Z (H-2, Ne) Hydrates at Low Temperatures, PHBB Carvalho and A Mace and IM Nangoi and AA Leitao and CA Tulk and JJ Molaison and O Andersson and AP Lyubartsev and U Haeussermann, CRYSTALS, 12, 9 (2022). (DOI: 10.3390/cryst12010009) (abstract)
Sliding Dynamics of Ring Chains on Two Asymmetric/Symmetric Chains in a Simple Slide-Ring Gel, JX Wu and FC Guo and K Li and LX Zhang, POLYMERS, 14, 79 (2022). (DOI: 10.3390/polym14010079) (abstract)
Survey of Grain Boundary Energies in Tungsten and Beta-Titanium at High Temperature, H He and SY Ma and SQ Wang, MATERIALS, 15, 156 (2022). (DOI: 10.3390/ma15010156) (abstract)
Better Data Labelling With EMBLEM (and how that Impacts Defect Prediction), H Tu and Z Yu and T Menzies, IEEE TRANSACTIONS ON SOFTWARE ENGINEERING, 48, 278-294 (2022). (DOI: 10.1109/TSE.2020.2986415) (abstract)
Molecular Dynamic (MD) Simulations of Organic Modified Montmorillonite, S Cukrowicz and P Goj and P Stoch and A Bobrowski and B Tyliszczak and B Grabowska, APPLIED SCIENCES-BASEL, 12, 314 (2022). (DOI: 10.3390/app12010314) (abstract)
Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal-Water Interactions, S Yu and RZ Chu and X Li and GG Wu and XL Meng, ENTROPY, 24, 71 (2022). (DOI: 10.3390/e24010071) (abstract)
Dynamics of Brownian Janus rods at a liquid-liquid interface, MT Hossain and ID Gates and G Natale, PHYSICS OF FLUIDS, 34, 012117 (2022). (DOI: 10.1063/5.0076148) (abstract)
Effects of Grain Boundary Angles on Initial Deformation of 304 Austenitic Stainless Steel under Nanoindentation: A Molecular Dynamics Simulation, LL Yang and K Sun and WX Peng and XJ Li and L Zhang, CRYSTALS, 12, 58 (2022). (DOI: 10.3390/cryst12010058) (abstract)
ANALYSIS OF SUBCRITICAL TO SUPERCRITICAL TRANSITION OF N-HEPTANE/ETHANOL BLENDS BY MOLECULAR DYNAMICS SIMULATION, RT He and YP Fu and J He and P Yi and T Li, ATOMIZATION AND SPRAYS, 32, 87-106 (2022). (abstract)
Terminal velocities and vortex dynamics of weakly compressible Rayleigh-Taylor Instability, YLZ Zhou and SF Zou and YD Pu and QX Xue and H Liu, AIP ADVANCES, 12, 015325 (2022). (DOI: 10.1063/5.0079996) (abstract)
Fast inertial relaxation engine in the CRYSTAL code, C Ribaldone and S Casassa, AIP ADVANCES, 12, 015323 (2022). (DOI: 10.1063/5.0082185) (abstract)
Predicting the Mechanical Response of Polyhydroxyalkanoate Biopolymers Using Molecular Dynamics Simulations, KK Bejagam and NS Gupta and KS Lee and CN Iverson and BL Marrone and G Pilania, POLYMERS, 14, 345 (2022). (DOI: 10.3390/polym14020345) (abstract)
BIOMECHANICS OF THE ANTERIOR CRUCIATE LIGAMENT UNDER SIMULATED MOLECULAR DEGRADATION, M Adouni and A Gouissem and F Al Khatib and A Eilaghi, EUROPEAN CELLS & MATERIALS, 43, 22-38 (2022). (DOI: 10.22203/eCM.v043a04) (abstract)
Nonlinear electrohydrodynamic ion transport in graphene nanopores, XW Jiang and CX Zhao and YC Noh and Y Xu and YA Chen and FF Chen and LP Ma and WC Ren and NR Aluru and JD Feng, SCIENCE ADVANCES, 8, eabj2510 (2022). (DOI: 10.1126/sciadv.abj2510) (abstract)
Molecular dynamics study of the fracture of single layer buckled silicon monosulfide and germanium selenide, MQ Le, ARCHIVES OF MECHANICS, 74, 3-12 (2022). (DOI: 10.24423/aom.3871) (abstract)
Self-Assembly Behaviors and Flow Properties of Amphiphiles by Mesoscale Simulations with Hydrodynamic Interactions, Y Kobayashi, NIHON REOROJI GAKKAISHI, 50, 31-36 (2022). (DOI: 10.1678/rheology.50.31) (abstract)
Temperature Dependence of Solid-Liquid Interfacial Energy for Pure Metals by Metadynamics-Based Simulations, K Ueno and S Fukuhara and Y Shibuta, MATERIALS TRANSACTIONS, 63, 209-216 (2022). (DOI: 10.2320/matertrans.MT-M2021156) (abstract)
Interaction of Carbon and Extended Defects in alpha-Fe Studied by First-Principles Based Interatomic Potential, TD Pham and TQ Nguyen and T Terai and Y Shibutani and M Sugiyama and K Sato, MATERIALS TRANSACTIONS, 63, 475-483 (2022). (DOI: 10.2320/matertrans.MT-M2021240) (abstract)
Molecular Dynamics Simulation of the Effect of Cementite Decomposition on Yield Phenomena in Pearlite Microstructure, T Shimokawa and T Oto and T Niiyama, ISIJ INTERNATIONAL, 62, 343-352 (2022). (DOI: 10.2355/isijinternational.ISIJINT-2021-357) (abstract)
Structural Universalities in a Two-Dimensional Yukawa Fluid, BA Klumov, JETP LETTERS, 115, 108-113 (2022). (DOI: 10.1134/S0021364022020059) (abstract)
Interatomic Interaction at the Aluminum-Fullerene C-60 Interface, VV Reshetnyak and OB Reshetnyak and AV Aborkin and AV Filippov, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 134, 69-84 (2022). (DOI: 10.1134/S1063776122010101) (abstract)
Thermal transport in Bi2Te3-PbTe segmented thermoelectric nanofilms, YX Ni and B Sun and J Li and S Hu and HG Zhang and H Wang and HY Wang and S Volz, CHINESE JOURNAL OF PHYSICS, 75, 199-205 (2022). (DOI: 10.1016/j.cjph.2021.11.032) (abstract)
Study of the Activation Barrier of Crystallization of a Metastable Liquid Using Metadynamics, EO Rozanov and SP Protsenko and VG Baidakov, PHYSICS OF THE SOLID STATE, 64, 22-25 (2022). (DOI: 10.1134/S1063783422010176) (abstract)
Evolving dislocation cores at Twin Boundaries: Theory of CRSS Elevation, JA Krogstad and H Sehitoglu and OK Celebi and ASK Mohammed, INTERNATIONAL JOURNAL OF PLASTICITY, 148, 103141 (2022). (DOI: 10.1016/j.ijplas.2021.103141) (abstract)
Effect of chirality and defects on tensile behavior of carbon nanotubes and graphene: Insights from molecular dynamics, D Bedi and S Sharma and SK Tiwari, DIAMOND AND RELATED MATERIALS, 121, 108769 (2022). (DOI: 10.1016/j.diamond.2021.108769) (abstract)
Discussion on molecular dynamics (MD) simulations of the asphalt materials, H Yao and JF Liu and M Xu and J Ji and QL Dai and ZP You, ADVANCES IN COLLOID AND INTERFACE SCIENCE, 299, 102565 (2022). (DOI: 10.1016/j.cis.2021.102565) (abstract)
Critical role of surficial activity in the sintering process of TiO2 nanoparticles by molecular dynamics simulation, HZ Yang and BY Sun and YF Zhu and DQ Yin and JY Yao, POWDER TECHNOLOGY, 398, 117071 (2022). (DOI: 10.1016/j.powtec.2021.117071) (abstract)
Investigation on sintering processes and mechanical properties of Ti-Ta alloys by molecular dynamics simulation., CH Liu and XJ Zhu and XM Li and QSJ Shi, POWDER TECHNOLOGY, 398, 117069 (2022). (DOI: 10.1016/j.powtec.2021.117069) (abstract)
Anisotropic deformation behavior of 11(2)over-bar0, 10(1)over-bar0 and 0001-textured nanocrystalline titanium, L Chang and ZL Tao and SS Yang and XR Liu and CY Zhou, RESULTS IN PHYSICS, 32, 105099 (2022). (DOI: 10.1016/j.rinp.2021.105099) (abstract)
Auxetic properties of a newly proposed gamma-graphyne-like material, R Paupitz and TJ da Silva and MJ Caldas and DS Galvao and AF Fonseca, CHEMICAL PHYSICS LETTERS, 787, 139220 (2022). (DOI: 10.1016/j.cplett.2021.139220) (abstract)
EFFECT OF Al2O3-RO RATIO ON THE STRUCTURE AND PROPERTIES OF ALKALINE EARTH ALUMINOSILICATE GLASS BASED ON THE MOLECULAR DYNAMICS SIMULATION, SY Yang and S Li and GX Gu and Y Cao and Y Qu and FY Zhao and YL Yue and JF Kang, CERAMICS-SILIKATY, 66, 137-147 (2022). (DOI: 10.13168/cs.2022.0008) (abstract)
Numerical and experimental analysis of additively manufactured particle dampers at low frequencies, HH Guo and K Ichikawa and H Sakai and H Zhang and XP Zhang and K Tsuruta and K Makihara and A Takezawa, POWDER TECHNOLOGY, 396, 696-709 (2022). (DOI: 10.1016/j.powtec.2021.11.029) (abstract)
Structure Determination of the delta-MgCl2 Support in Ziegler-Natta Catalysts, T Wada and G Takasao and M Terano and P Chamniingkwan and T Taniike, JOURNAL OF THE JAPAN PETROLEUM INSTITUTE, 65, 88-96 (2022). (DOI: 10.1627/jpi.65.88) (abstract)
A newly developed interatomic potential of Nb-Al-Ti ternary systems for high-temperature applications, HG Xiang and WL Guo, ACTA MECHANICA SINICA, 38, 121451 (2022). (DOI: 10.1007/s10409-022-09007-x) (abstract)
Examining the effect of flake orientation on the hydrophilicity of MoS2 by molecular simulations, YH Zhu and P Sreeramagiri and G Balasubramanian, CHEMICAL PHYSICS LETTERS, 787, 139271 (2022). (DOI: 10.1016/j.cplett.2021.139271) (abstract)
Defect Interactions between Screw Dislocations and Coherent Twin Boundaries in Several fcc Materials, L Li and LJ Liu and Y Shibutani, MATERIALS TRANSACTIONS, 63, 829-834 (2022). (DOI: 10.2320/matertrans.MT-M2022017) (abstract)
CONTINUUM MODEL AND NUMERICAL METHOD FOR DISLOCATION STRUCTURE AND ENERGY OF GRAIN BOUNDARIES, XX Qin and YJ Gu and LC Zhang and Y Xiang, MULTISCALE MODELING & SIMULATION, 20, 323-348 (2022). (DOI: 10.1137/20M1366782) (abstract)
Transport in Lithium Garnet Oxides as Revealed by Atomistic Simulations, W Lai, ANNUAL REVIEW OF MATERIALS RESEARCH, 52, 305-330 (2022). (DOI: 10.1146/annurev- matsci-081720-115334 matsci-081720-115334) (abstract)
The influence of temperature and strain rate on the mechanical properties of graphene-like C4N3 structure, AE Senturk, JOURNAL OF THE FACULTY OF ENGINEERING AND ARCHITECTURE OF GAZI UNIVERSITY, 37, 1483-1491 (2022). (DOI: 10.17341/gazimmfd.761601) (abstract)
QUANTUM CORRECTION-BASED MOLECULAR DYNAMICS INVESTIGATION OF THERMAL TRANSPORT IN 2D SINGLE-LAYER C3B AND C3N, LT Xiong and JF Wang and HQ Xie and ZX Guo, HEAT TRANSFER RESEARCH, 53, 41-60 (2022). (abstract)
ChemChaste: Simulating spatially inhomogeneous biochemical reaction- diffusion systems for modeling cell-environment feedbacks, CGM Johnson and AG Fletcher and OS Soyer, GIGASCIENCE, 11, giac051 (2022). (DOI: 10.1093/gigascience/giac051) (abstract)
A polymer-tethered particle confined in a slit, T Staszewski and M Borowko, CONDENSED MATTER PHYSICS, 25, 33604 (2022). (DOI: 10.5488/CMP.25.33604) (abstract)
Investigation of the Thermal Transport Properties Across Van der Waals Interfaces of 2D Materials, O Kaya and N Donmezer, IEEE TRANSACTIONS ON NANOTECHNOLOGY, 21, 592-597 (2022). (DOI: 10.1109/TNANO.2022.3179329) (abstract)
Molecular Dynamics Simulation of Thermomechanical Properties of Hollow Palladium Nanoparticle Pairs during Additive Manufacturing, LF Lai and DM Lu and JM Lu, SENSORS AND MATERIALS, 34, 3911-3921 (2022). (DOI: 10.18494/SAM4030) (abstract)
Controlled Mass Transportation on Nanotubes by Strain and Thermal Gradient: A Molecular Dynamics Study, RL Zhang and SY Li and YL Li and MF Wang, JOURNAL OF NANO RESEARCH, 74, 97-107 (2022). (DOI: 10.4028/p-wj60p1) (abstract)
Application of Molecular Dynamics Calculations to Elucidation of the Mechanism of Hydrogen-Induced Crack Initiation in Fracture Toughness Tests Using Tempered Martensitic Steels, K Matsubara, ISIJ INTERNATIONAL, 62, 2107-2117 (2022). (DOI: 10.2355/isijinternational.ISIJINT-2022-153) (abstract)
EFFECT OF THE CaO-MgO-Al2O3-SiO2 GLASS COMPOSITION ON THE MICROSTRUCTURE AND RHEOLOGICAL PROPERTIES FROM A MOLECULAR DYNAMICS SIMULATION, GX Gu and S Li and X Liu and SY Yang and Y Cao and Y Qu and XM Liang and XJ Chen and YL Yue and JF Kang, CERAMICS-SILIKATY, 66, 480-488 (2022). (DOI: 10.13168/cs.2022.0044) (abstract)
EFFECTS OF TEMPERATURE ON THE INTERACTION OF WATER AND OIL COMPONENTS ON THE CARBONATED PORE WALL: MOLECULAR DYNAMICS SIMULATION STUDY, S Abdolahi and F Rashidi and R Miri, JOURNAL OF POROUS MEDIA, 25, 83-107 (2022). (DOI: 10.1615/JPorMedia.2022044472) (abstract)
A 3D-Simulation and Experimental Study of the Fluid Flow Around a Nano- Step Structure Formed by UV-NIL, T Ando and Y Honda and T Yanagawa and N Unno and J Taniguchi and SI Satake, JOURNAL OF PHOTOPOLYMER SCIENCE AND TECHNOLOGY, 35, 111-116 (2022). (abstract)
Exploring the mechanical properties of two-dimensional carbon-nitride polymer nanocomposites by molecular dynamics simulations, QH Zhang and B Mortazavi and XY Zhuang and F Aldakheel, COMPOSITE STRUCTURES, 281, 115004 (2022). (DOI: 10.1016/j.compstruct.2021.115004) (abstract)
Molecular dynamics study of the effects of static and oscillating electric fields in ovalbumin, WA Muller and JR Sarkis and LDF Marczak and R Muniz, INNOVATIVE FOOD SCIENCE & EMERGING TECHNOLOGIES, 75, 102911 (2022). (DOI: 10.1016/j.ifset.2021.102911) (abstract)
Molecular level study of carbon isotope fractionation in Knudsen number flows induced by thermo-osmosis, G Wang and YW Ma and W Chen, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 174 (2022). (DOI: 10.1016/j.ijthermalsci.2021.107441) (abstract)
A 1.9-V all-organic battery-supercapacitor hybrid device with high rate capability and wide temperature tolerance in a metal-free water-in-salt electrolyte, HH Tsai and TJ Lin and B Vedhanarayanan and CC Tsai and TY Chen and XB Ji and TW Lin, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 612, 76-87 (2022). (DOI: 10.1016/j.jcis.2021.12.124) (abstract)
Examining the Ensembles of Amyloid-beta Monomer Variants and Their Propensities to Form Fibers Using an Energy Landscape Visualization Method, MN Sanches and K Knapp and AB Oliveira and PG Wolynes and JN Onuchic and VBP Leite, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 93-99 (2022). (DOI: 10.1021/acs.jpcb.1c08525) (abstract)
The effects of multiparticle interactions on the aggregation of asphaltenes, IV Kopanichuk and KP Santo and AM Vishnyakov, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 636, 128026 (2022). (DOI: 10.1016/j.colsurfa.2021.128026) (abstract)
Structural Color Production in Melanin-Based Disordered Colloidal Nanoparticle Assemblies in Spherical Confinement, A Patil and CM Heil and B Vanthournout and M Bleuel and S Singla and ZY Hu and NC Gianneschi and MD Shawkey and SK Sinha and A Jayaraman and A Dhinojwala, ADVANCED OPTICAL MATERIALS, 10, 2102162 (2022). (DOI: 10.1002/adom.202102162) (abstract)
Controlling Degradation and Erosion of Polymer Networks: Insights from Mesoscale Modeling, V Palkar and O Kuksenok, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 336-346 (2022). (DOI: 10.1021/acs.jpcb.1c09570) (abstract)
Ab Initio Molecular Dynamics Assessment on the Mixed Ionic-Electronic Transport for Crystalline Poly(3-Hexylthiophene) Using Full Explicit Lithium-Based Dopants and Additives, D Mombru and M Romero and R Faccio and AW Mombru, MACROMOLECULES, 55, 113-124 (2022). (DOI: 10.1021/acs.macromol.1c02009) (abstract)
Effects of thickness and orientation on electromechanical properties of gallium nitride nanofilm: A multiscale insight, F Wang and L Li and HS Tang and YJ Hu, COMPUTATIONAL MATERIALS SCIENCE, 203, 111122 (2022). (DOI: 10.1016/j.commatsci.2021.111122) (abstract)
Solvation of gold nanoparticles passivated with functionalized alkylthiols: A molecular dynamics study, S Prasad and M Gupta, JOURNAL OF MOLECULAR LIQUIDS, 347, 118342 (2022). (DOI: 10.1016/j.molliq.2021.118342) (abstract)
Quantitative Characterization of the Thermally Driven Alloying State in Ternary Ir-Pd-Ru Nanoparticles, XQ Tran and K Aso and T Yamamoto and WH Yang and Y Kono and K Kusada and DS Wu and H Kitagawa and S Matsumura, ACS NANO, 16, 1612-1624 (2022). (DOI: 10.1021/acsnano.1c10414) (abstract)
Mathematical Classification and Rheological Properties of Ring Catenane Structures, K Hagita and T Murashima and N Sakata, MACROMOLECULES, 55, 166-177 (2022). (DOI: 10.1021/acs.macromol.1c01705) (abstract)
Molecular Insights into Asphaltene Aggregation in Gas Flooding, Z Li and K Gong and JF Wang and YJ Hao and YG Yan and J Zhang, ENERGY & FUELS, 36, 762-770 (2022). (DOI: 10.1021/acs.energyfuels.1c03004) (abstract)
Deformation behaviors and inverse Hall-Petch effect in nanoindentation of silicon: An atomistic simulation study with experimental validation, YC Wang and M Minhaj and XN Wang and J Shi, JOURNAL OF MANUFACTURING PROCESSES, 74, 319-331 (2022). (DOI: 10.1016/j.jmapro.2021.12.032) (abstract)
Load-oriented thickness-dependent friction behavior of graphene supported by substrate with different stiffnesses, JH Li and Y Peng and XQ Tang and ZH Yang and C Chen and LC Bai, COMPUTATIONAL MATERIALS SCIENCE, 203, 111164 (2022). (DOI: 10.1016/j.commatsci.2021.111164) (abstract)
Development of a plasticity-oriented interatomic potential for CrFeMnNi high entropy alloys, A Daramola and G Bonny and G Adjanor and C Domain and G Monnet and A Fraczkiewicz, COMPUTATIONAL MATERIALS SCIENCE, 203, 111165 (2022). (DOI: 10.1016/j.commatsci.2021.111165) (abstract)
Molecular dynamics studies of entropic elasticity of condensed lattice networks connected with uniform functionality f=4, K Hagita and T Murashima, SOFT MATTER, 18, 894-904 (2022). (DOI: 10.1039/d1sm01641e) (abstract)
A simulation study on the subdiffusion of polymer chains in crowded environments containing nanoparticles, RX Lu and JH Huang and MB Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 3078-3085 (2022). (DOI: 10.1039/d1cp03926a) (abstract)
Quantum and classical molecular dynamics simulations of shocked polyurea and polyurethane, MAN Dewapriya and RE Miller, COMPUTATIONAL MATERIALS SCIENCE, 203, 111166 (2022). (DOI: 10.1016/j.commatsci.2021.111166) (abstract)
Strontium stannate as an alternative anode for Na- and K-Ion batteries: A theoretical study, YA Zulueta and MT Nguyen and MP Pham-Ho, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 162, 110505 (2022). (DOI: 10.1016/j.jpcs.2021.110505) (abstract)
Effects of vacancy defects on the interfacial thermal resistance of partially overlapped bilayer graphene, BC Wang and Q Cao and W Shao and Z Cui, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 5546-5554 (2022). (DOI: 10.1039/d1cp03492h) (abstract)
Formation mechanism and structural characteristic of pore-networks in shale kerogen during in-situ conversion process, HY Xu and H Yu and JC Fan and J Xia and H Liu and HA Wu, ENERGY, 242, 122992 (2022). (DOI: 10.1016/j.energy.2021.122992) (abstract)
Tempering of Au nanoclusters: capturing the temperature-dependent competition among structural motifs, M Settem and R Ferrando and A Giacomello, NANOSCALE, 14, 939-952 (2022). (DOI: 10.1039/d1nr05078h) (abstract)
Phase-field modeling of the interactions between an edge dislocation and an array of obstacles, SZ Xu and JY Cheng and ZZ Li and NA Mara and IJ Beyerlein, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 389, 114426 (2022). (DOI: 10.1016/j.cma.2021.114426) (abstract)
Atomic mechanism for the transformation of amorphous carbon film to graphene on Cu substrate, XL Gan and WY Hu and LF Fei and NG Zhou, COMPUTATIONAL MATERIALS SCIENCE, 203, 111145 (2022). (DOI: 10.1016/j.commatsci.2021.111145) (abstract)
Dynamic wetting behavior of nanofluid droplet on a vertically vibrating surface: A molecular dynamics study, ZQ Wang and PY Wang and H Song and Z Chen, JOURNAL OF MOLECULAR LIQUIDS, 347, 118360 (2022). (DOI: 10.1016/j.molliq.2021.118360) (abstract)
Investigation of the effect of surface phosphate ester dispersant on viscosity by coarse-grain modeling of BaTiO3 slurry, H Nakata and T Kiguchi and O Hino, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 2791-2803 (2022). (DOI: 10.1111/jace.18274) (abstract)
Sintering mechanism of Ag nanoparticle-nanoflake: a molecular dynamics simulation, SZ Li and Y Liu and HY Ye and X Liu and FL Sun and XJ Fan and GQ Zhang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 16, 640-655 (2022). (DOI: 10.1016/j.jmrt.2021.12.029) (abstract)
Self-Propelled Nanodroplet Jumping Enhanced by Nanocone Arrays: Implications for Self-Cleaning and Anti-Icing Surfaces, HR Ren and SY Zhu and Y Xiao and C Li, ACS APPLIED NANO MATERIALS, 5, 810-817 (2022). (DOI: 10.1021/acsanm.1c03533) (abstract)
Effects of Ionic Group Distribution on the Structure and Dynamics of Amorphous Polymer Melts, SS Mohottalalage and D Aryal and BA Thurston and GS Grest and D Perahia, MACROMOLECULES, 55, 217-223 (2022). (DOI: 10.1021/acs.macromol.1c02141) (abstract)
MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation, HC Chen and H Liu and HY Feng and HH Fu and WS Cai and XG Shao and C Chipot, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 1-8 (2022). (DOI: 10.1021/acs.jcim.1c01010) (abstract)
Molecular dynamics simulations on adhesion energy of PDMS-silica interface caused by molecular structures and temperature, P Gao and W Pu and PC Wei and MQ Kong, APPLIED SURFACE SCIENCE, 577, 151930 (2022). (DOI: 10.1016/j.apsusc.2021.151930) (abstract)
Study of the deposition of nanopillar-patterned 4H-SiC by molecular dynamics simulation, LH Xue and G Feng and G Wu and SZ Wang and R Li and X Han and YM Sun and S Liu, APPLIED SURFACE SCIENCE, 579, 152209 (2022). (DOI: 10.1016/j.apsusc.2021.152209) (abstract)
Grain boundary and misorientation angle-dependent thermal transport in single-layer MoS2, K Xu and T Liang and ZS Zhang and XZ Cao and M Han and N Wei and JY Wu, NANOSCALE, 14, 1241-1249 (2022). (DOI: 10.1039/d1nr05113j) (abstract)
Fundamental Investigation of Biomass Interaction for Green Composites: Experiments and Molecular Dynamics Simulations, SF Zhou and T Khan and K Jin and J Lee and MJ Buehler, ADVANCED FUNCTIONAL MATERIALS, 32, 2109881 (2022). (DOI: 10.1002/adfm.202109881) (abstract)
Achieving flame retardancy and mechanical integrity via phosphites in bio-based resins, KKS Custodio and TR Walsh, JOURNAL OF POLYMER SCIENCE, 60, 726-735 (2022). (DOI: 10.1002/pol.20210774) (abstract)
Phonon-Fluid Coupling Enhanced Water Desalination in Flexible Two- Dimensional Porous Membranes, Y Noh and NR Aluru, NANO LETTERS, 22, 419-425 (2022). (DOI: 10.1021/acs.nanolett.1c04155) (abstract)
Thickness-Dependent Mechanical Failure in Thin Films of Glassy Polymer Bidisperse Blends, TR Zhang and RA Riggleman, MACROMOLECULES, 55, 201-209 (2022). (DOI: 10.1021/acs.macromol.1c01630) (abstract)
Confined Water Vapor in ZIF-8 Nanopores, L Zhang and B Zheng and Y Gao and LL Wang and JL Wang and XB Duan, ACS OMEGA, 7, 64-69 (2022). (DOI: 10.1021/acsomega.1c02953) (abstract)
Hydrogen-passivation modulation on the friction behavior of graphene with vacancy defects under strain engineering, JH Li and Y Peng and XQ Tang and B Liu and LC Bai and K Zhou, APPLIED SURFACE SCIENCE, 579, 152055 (2022). (DOI: 10.1016/j.apsusc.2021.152055) (abstract)
Impact of the crystal size of beta zeolite on the structural quality of zeolite templated carbons, T Aumond and M Esteves and Y Pouilloux and R Faccio and A Sachse, MICROPOROUS AND MESOPOROUS MATERIALS, 331, 111644 (2022). (DOI: 10.1016/j.micromeso.2021.111644) (abstract)
Comparison of evaporation rate constants of a single fuel droplet entering subcritical and supercritical environments, DH Ju and L Huang and KP Zhang and M Ye and Z Huang and G Yi, JOURNAL OF MOLECULAR LIQUIDS, 347, 118346 (2022). (DOI: 10.1016/j.molliq.2021.118346) (abstract)
Accurate prediction of grain boundary structures and energetics in CdTe: a machine-learning potential approach, T Yokoi and K Adachi and S Iwase and K Matsunaga, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 1620-1629 (2022). (DOI: 10.1039/d1cp04329c) (abstract)
Hybrid resolution molecular dynamics simulations of amyloid proteins interacting with membranes, M Hashemi and YL Lyubchenko, METHODS, 197, 89-96 (2022). (DOI: 10.1016/j.ymeth.2021.03.005) (abstract)
Temperature induced nano-scratch responses of gamma-TiAl alloys revealed via molecular dynamics simulation, HC Xie and ZC Ma and HW Zhao and LQ Ren, MATERIALS TODAY COMMUNICATIONS, 30, 103072 (2022). (DOI: 10.1016/j.mtcomm.2021.103072) (abstract)
Structural order of water molecules around polyrotaxane including PEG, alpha-cyclodextrin, and alpha-lipoic acid linker on gold surface by molecular dynamics simulations, TMN Le and L Van Sang and H Washizu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 2176-2184 (2022). (DOI: 10.1039/d1cp04487g) (abstract)
Towards autonomous high-throughput multiscale modelling of battery interfaces, ZY Deng and V Kumar and FT Bolle and F Caro and AA Franco and IE Castelli and P Canepa and ZW Seh, ENERGY & ENVIRONMENTAL SCIENCE, 15, 579-594 (2022). (DOI: 10.1039/d1ee02324a) (abstract)
Mechanical properties of calcium silicate hydrate under uniaxial and biaxial strain conditions: a molecular dynamics study, YM Tu and P Shi and DY Liu and RJ Wen and Q Yu and G Sas and L Elfgren, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 1156-1166 (2022). (DOI: 10.1039/d1cp04474e) (abstract)
Characterization of the deformation behaviors under uniaxial stress for bicontinuous nanoporous amorphous alloys, YH Zhang and JJ Li and YQ Hu and SH Ding and FY Du and R Xia, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 1099-1112 (2022). (DOI: 10.1039/d1cp04970d) (abstract)
Atomic structure and rippling of amorphous two-dimensional SiC nanoribbons - MD simulations, VV Hoang and NH Giang and TQ Dong and V Bubanja, COMPUTATIONAL MATERIALS SCIENCE, 203, 111123 (2022). (DOI: 10.1016/j.commatsci.2021.111123) (abstract)
Interfacial strength and deformation mechanism of Ni/Co multilayers under uniaxial tension using molecular dynamics simulation, TN Vu and VT Pham and VT Nguyen and TH Fang, MATERIALS TODAY COMMUNICATIONS, 30, 103088 (2022). (DOI: 10.1016/j.mtcomm.2021.103088) (abstract)
Atomistic Study on the Energetic and Mechanical Behaviors of Helium Bubbles Nucleation and Growth in RAFM Steel, SH Sun and JY Shi and LL Li and L Peng, FUSION SCIENCE AND TECHNOLOGY, 78, 134-148 (2022). (DOI: 10.1080/15361055.2021.1962120) (abstract)
Site dependent catalytic water dissociation on an anisotropic buckled black phosphorus surface, A Priyadarsini and BS Mallik, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 2582-2591 (2022). (DOI: 10.1039/d1cp05249g) (abstract)
The evolution of radiation-induced point defects near symmetrical tilt Sigma 5 (310) < 001 > grain boundary in Ga stabilised delta-Pu: A molecular dynamics study, YZ Wang and WB Liu and JH Zhang and D Yun and PH Chen, NUCLEAR MATERIALS AND ENERGY, 30, 101107 (2022). (DOI: 10.1016/j.nme.2021.101107) (abstract)
Thermostructural Characterization of Silicon Carbide Nanocomposite Materials via Molecular Dynamics Simulations, JM Ortiz-Roldan and F Montero-Chacon and E Garcia-Perez and S Calero and AR Ruiz-Salvador and S Hamad, ADVANCED COMPOSITE MATERIALS, 31, 485-504 (2022). (DOI: 10.1080/09243046.2021.2001988) (abstract)
External-induced self-assembly of semi-flexible polymers on spherical shell, DY Wang and XH Wen and D Zhang and AH Chai, COMPUTATIONAL MATERIALS SCIENCE, 203, 111130 (2022). (DOI: 10.1016/j.commatsci.2021.111130) (abstract)
Spall and recompression processes with double shock loading of polycrystalline copper, JN Wang and B Wu and FC Wu and P Wang and AM He and HA Wu, MECHANICS OF MATERIALS, 165, 104194 (2022). (DOI: 10.1016/j.mechmat.2021.104194) (abstract)
A link between mechanical heterogeneity and nontrivial local structural power-law response in a model metallic glass, XR Wei and B Xu and PF Guan, JOURNAL OF NON-CRYSTALLINE SOLIDS, 578, 121345 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121345) (abstract)
Flow and arrest in stressed granular materials, I Srivastava and LE Silbert and JB Lechman and GS Grest, SOFT MATTER, 18, 735-743 (2022). (DOI: 10.1039/d1sm01344k) (abstract)
Ion Sieve: Tailoring Zn2+ Desolvation Kinetics and Flux toward Dendrite-Free Metallic Zinc Anodes, SQ Jiao and JM Fu and MZ Wu and T Hua and HB Hu, ACS NANO, 16, 1013-1024 (2022). (DOI: 10.1021/acsnano.1c08638) (abstract)
Spatial Control of Heat Flow at the Nanoscale Using Janus Particles, JD Olarte-Plata and J Gabriel and P Albella and F Bresme, ACS NANO, 16, 694-709 (2022). (DOI: 10.1021/acsnano.1c08220) (abstract)
Interatomic Fe-Cr potential for modeling kinetics on Fe surfaces, P Kuopanportti and M Ropo and D Holmberg and H Levamaki and K Kokko and S Granroth and A Kuronen, COMPUTATIONAL MATERIALS SCIENCE, 203, 110840 (2022). (DOI: 10.1016/j.commatsci.2021.110840) (abstract)
Contact electrification through interfacial charge transfer: a mechanistic viewpoint on solid-liquid interfaces, PK Panda and D Singh and MH Kohler and DD de Vargas and ZL Wang and R Ahuja, NANOSCALE ADVANCES, 4, 884-893 (2022). (DOI: 10.1039/d1na00467k) (abstract)
Tailored tensile properties of CoCrNi medium entropy alloy by tuning the elemental distribution, JQ Zhu and LG Sun and ZW Bie and XB Tian and XQ He, JOURNAL OF ALLOYS AND COMPOUNDS, 897, 163171 (2022). (DOI: 10.1016/j.jallcom.2021.163171) (abstract)
Insight into the interaction mechanisms of N-2/H2O/CO2/C mixture at extreme conditions by reactive molecular dynamic simulations, JC Ji and WH Zhu, JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 69, 220-227 (2022). (DOI: 10.1002/jccs.202100360) (abstract)
Water in an External Electric Field: Comparing Charge Distribution Methods Using ReaxFF Simulations, JP Koski and SG Moore and RC Clay and KA O'Hearn and HM Aktulga and MA Wilson and JA Rackers and JMD Lane and NA Modine, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 580-594 (2022). (DOI: 10.1021/acs.jctc.1c00975) (abstract)
The effects of atomic arrangements on mechanical properties of 2H, 3C, 4H and 6H-SiC, B Yang and QB Deng and Y Su and XH Peng and C Huang and A Lee and N Hu, COMPUTATIONAL MATERIALS SCIENCE, 203, 111114 (2022). (DOI: 10.1016/j.commatsci.2021.111114) (abstract)
Data-driven prediction of grain boundary segregation and disordering in high-entropy alloys in a 5D space, CZ Hu and J Luo, MATERIALS HORIZONS, 9, 1023-1035 (2022). (DOI: 10.1039/d1mh01204e) (abstract)
Using long vector extensions for MPI reductions, D Zhong and QL Cao and G Bosilca and J Dongarra, PARALLEL COMPUTING, 109, 102871 (2022). (DOI: 10.1016/j.parco.2021.102871) (abstract)
Water-assisted sintering of silica: Densification mechanisms and their possible implications in biomineralization, HK Li and J Zhong and JD Shen and JH Liu and B Li and XX Tang and J Pan and ZT Xu and J Lu and YY Li, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 2945-2954 (2022). (DOI: 10.1111/jace.18268) (abstract)
Micro-mechanical properties and damage mechanisms of coal under cyclic loading: A nanoindentation experiment and molecular dynamics simulation, JQ Meng and ZH Cao and S Zhang and C Wang and BS Nie, MOLECULAR SIMULATION, 48, 354-365 (2022). (DOI: 10.1080/08927022.2021.2015070) (abstract)
Comparative analysis of mechanical properties for mono and poly- crystalline copper under nanoindentation - Insights from molecular dynamics simulations, AB Shinde and A Owhal and A Sharma and P Ranjan and T Roy and R Balasubramaniam, MATERIALS CHEMISTRY AND PHYSICS, 277, 125559 (2022). (DOI: 10.1016/j.matchemphys.2021.125559) (abstract)
Systematic Optimization of Ambient Ionization Ion Mobility Mass Spectrometry for Rapid Separation of Isomers, OE Olajide and B Donkor and AM Hamid, JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 33, 160-171 (2022). (DOI: 10.1021/jasms.1c00311) (abstract)
Blending Linear and Cyclic Block Copolymers to Manipulate Nanolithographic Feature Dimensions, AD Goodson and MS Rick and JE Troxler and HS Ashbaugh and JNL Albert, ACS APPLIED POLYMER MATERIALS, 4, 327-337 (2022). (DOI: 10.1021/acsapm.1c01313) (abstract)
Neural network representation of electronic structure from ab initio molecular dynamics, QQ Gu and LF Zhang and J Feng, SCIENCE BULLETIN, 67, 29-37 (2022). (DOI: 10.1016/j.scib.2021.09.010) (abstract)
Phase transition behaviour of hydrated Glauber's salt based phase change materials and the effect of ionic salt additives: A molecular dynamics study, AS Deepa and A Tewari, COMPUTATIONAL MATERIALS SCIENCE, 203, 111112 (2022). (DOI: 10.1016/j.commatsci.2021.111112) (abstract)
Minimize the trade-off between wetting resistance and water permeance in membrane distillation with ion-sieving coating layer, LJ Jiang and L Chen and L Zhu, CHEMICAL ENGINEERING JOURNAL, 430, 133165 (2022). (DOI: 10.1016/j.cej.2021.133165) (abstract)
Adsorption and diffusion behavior of CO2/H-2 mixture in calcite slit pores: A molecular simulation study, XX Deng and QG Zhang and ZP Zhang and QB Li and XY Liu, JOURNAL OF MOLECULAR LIQUIDS, 346, 118306 (2022). (DOI: 10.1016/j.molliq.2021.118306) (abstract)
Thermal degradation of optical resonances in plasmonic nanoparticles, LK Sorensen and DE Khrennikov and VS Gerasimov and AE Ershov and MA Vysotin and S Monti and VI Zakomirnyi and SP Polyutov and H Agren and SV Karpov, NANOSCALE, 14, 433-447 (2022). (DOI: 10.1039/d1nr06444d) (abstract)
Wielding the power of interactive molecular simulations, A Lanrezac and N Ferey and M Baaden, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 12, e1594 (2022). (DOI: 10.1002/wcms.1594) (abstract)
An investigation of some H2S thermodynamical properties at the water interface under pressurised conditions through molecular dynamics, K Ofori and CM Phan and A Barifcani and S Iglauer, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2021.2011972) (abstract)
Origin of the Stokes-Einstein deviation in liquid Al-Si, N Zhan and JR Kitchin, MOLECULAR SIMULATION, 48, 303-313 (2022). (DOI: 10.1080/08927022.2021.2012572) (abstract)
A B2N monolayer: a direct band gap semiconductor with high and highly anisotropic carrier mobility, SY Lin and Y Guo and ML Xu and JJ Zhao and YW Liang and XH Yuan and YM Zhang and FL Wang and J Hao and YW Li, NANOSCALE, 14, 930-938 (2022). (DOI: 10.1039/d1nr07054a) (abstract)
Fast and versatile thermo-osmotic flows with a pinch of salt, C Herrero and MD Feliciano and S Merabia and L Joly, NANOSCALE, 14, 626-631 (2022). (DOI: 10.1039/d1nr06998e) (abstract)
CellSys: An open-source tool for building initial structures for bio- membranes and drug-delivery systems, A Abbasi and S Amjad-Iranagh and B Dabir, JOURNAL OF COMPUTATIONAL CHEMISTRY, 43, 331-339 (2022). (DOI: 10.1002/jcc.26793) (abstract)
Topological Friction and Relaxation Dynamics of Spatially Confined Catenated Polymers, G Amici and M Caraglio and E Orlandini and C Micheletti, ACS MACRO LETTERS, 11, 1-6 (2022). (DOI: 10.1021/acsmacrolett.1c00594) (abstract)
Reinforcement learning reveals fundamental limits on the mixing of active particles, D Schildknecht and AN Popova and J Stellwagen and M Thomson, SOFT MATTER, 18, 617-625 (2022). (DOI: 10.1039/d1sm01400e) (abstract)
The effect of rigid cells on blood viscosity: linking rheology and sickle cell anemia, A Perazzo and ZL Peng and YN Young and Z Feng and DK Wood and JM Higgins and HA Stone, SOFT MATTER, 18, 554-565 (2022). (DOI: 10.1039/d1sm01299a) (abstract)
High pressure shear induced microstructural evolution in nanocrystalline aluminum, X Guan and A Liang and PS Branicio, COMPUTATIONAL MATERIALS SCIENCE, 203, 111105 (2022). (DOI: 10.1016/j.commatsci.2021.111105) (abstract)
Atomistic modeling of physical vapor deposition on complex topology substrates, MG Eberhardt and AM Hodge and PS Branicio, COMPUTATIONAL MATERIALS SCIENCE, 203, 111111 (2022). (DOI: 10.1016/j.commatsci.2021.111111) (abstract)
Role of chain crossing prohibition on chain penetration in ring-linear blends through dissipative particle dynamics simulations, K Hagita and T Murashima and H Shiba and N Iwaoka and T Kawakatsu, COMPUTATIONAL MATERIALS SCIENCE, 203, 111104 (2022). (DOI: 10.1016/j.commatsci.2021.111104) (abstract)
Controlling the nucleation and growth of ultrasmall metal nanoclusters with MoS2 grain boundaries, YL Shi and M Rabbani and A Vazquez- Mayagoitia and J Zhao and WA Saidi, NANOSCALE, 14, 617-625 (2022). (DOI: 10.1039/d1nr07836d) (abstract)
Interplay of structural and dynamical heterogeneity in the nucleation mechanism in nickel, GD Leines and A Michaelides and J Rogal, FARADAY DISCUSSIONS, 235, 406-415 (2022). (DOI: 10.1039/d1fd00099c) (abstract)
Glide Mobility of a-Type Edge Dislocations in Aluminum Nitride by Molecular Dynamics Simulation, YT Zhao and DY Fu and QK Wang and JL Huang and D Lei and ZM Ren and L Wu, ACS OMEGA, 7, 2015-2022 (2022). (DOI: 10.1021/acsomega.1c05483) (abstract)
A molecular dynamics study on the synergistic lubrication mechanisms of graphene/water-based lubricant systems, CJ Li and WW Tang and XZ Tang and LY Yang and LC Bai, TRIBOLOGY INTERNATIONAL, 167, 107356 (2022). (DOI: 10.1016/j.triboint.2021.107356) (abstract)
Interfacial properties of the aromatic hydrocarbon plus water system in the presence of hydrophilic silica, YF Yang and AKN Nair and MFAC Ruslan and SY Sun, JOURNAL OF MOLECULAR LIQUIDS, 346, 118272 (2022). (DOI: 10.1016/j.molliq.2021.118272) (abstract)
Unraveling Mg < c plus a > slip using neural network potential, MS Nitol and S Mun and DE Dickel and CD Barrett, PHILOSOPHICAL MAGAZINE, 102, 651-673 (2022). (DOI: 10.1080/14786435.2021.2012289) (abstract)
Carbon doped lead-free perovskite with superior mechanical and thermal stability, B Farhadi and F Zabihi and SY Yang and I Lugoloobi and AM Liu, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2021.2013555) (abstract)
Cluster Fragments in Amorphous Phosphorus and their Evolution under Pressure, YX Zhou and W Kirkpatrick and VL Deringer, ADVANCED MATERIALS, 34, 2107515 (2022). (DOI: 10.1002/adma.202107515) (abstract)
How side-chain hydrophilicity modulates morphology and charge transport in mixed conducting polymers, A Khot and BM Savoie, JOURNAL OF POLYMER SCIENCE, 60, 610-620 (2022). (DOI: 10.1002/pol.20210773) (abstract)
Hydrophobic immiscibility controls self-sorting or co-assembly of peptide amphiphiles, R Wakabayashi and R Imatani and M Katsuya and Y Higuchi and H Noguchi and N Kamiya and M Goto, CHEMICAL COMMUNICATIONS, 58, 585-588 (2022). (DOI: 10.1039/d1cc05560g) (abstract)
Grain-size effects on the deformation in nanocrystalline multi- principal element alloy, A Roy and R Devanathan and DD Johnson and G Balasubramanian, MATERIALS CHEMISTRY AND PHYSICS, 277, 125546 (2022). (DOI: 10.1016/j.matchemphys.2021.125546) (abstract)
Molecular dynamics study on the crack propagation in carbon doped polycrystalline boron-nitride nanosheets, AN Jam and NN Jam and M Izadifar and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 203, 111066 (2022). (DOI: 10.1016/j.commatsci.2021.111066) (abstract)
Sticky layers affect oil transport through the nanopores of realistic shale kerogen, S Wang and YP Liang and QH Feng and F Javadpour, FUEL, 310, 122480 (2022). (DOI: 10.1016/j.fuel.2021.122480) (abstract)
Microscopic mechanism of alpha-rhombic crystal boron nanocluster oxidation in oxygen, JH Wang and BZ Zhu and YL Sun, FUEL, 310, 122448 (2022). (DOI: 10.1016/j.fuel.2021.122448) (abstract)
Fuel molecular structure influences the polycyclic aromatic hydrocarbons formation of butanol/butane isomers: A ReaxFF molecular dynamics study, P Zhang and H Wu and XL Song and Y Liu and XB Cheng, FUEL, 310, 122460 (2022). (DOI: 10.1016/j.fuel.2021.122460) (abstract)
The diffusion of light gases through polyvinyl butyral: Molecular hydrogen, helium, and neon, MS Lakmehsari and S Yeganegi and CF Matta and K Ghandi and F Ziaie, JOURNAL OF MOLECULAR LIQUIDS, 345, 118245 (2022). (DOI: 10.1016/j.molliq.2021.118245) (abstract)
Atomic-scale investigations on dislocation-precipitate interactions influenced by voids in Ni-based superalloys, C Cui and XG Gong and LJ Chen and WW Xu and LJ Chen, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 216, 106945 (2022). (DOI: 10.1016/j.ijmecsci.2021.106945) (abstract)
Effect of Janus particles and non-ionic surfactants on the collapse of the oil-water interface under compression, TV Vu and S Razavi and DV Papavassiliou, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 609, 158-169 (2022). (DOI: 10.1016/j.jcis.2021.11.160) (abstract)
Molecular dynamics study on the mechanism of nanofluid coolant's thermal conductivity improvement, L Zhang and LC Tian and YY Jing and PP Qu and AL Zhang, JOURNAL OF MOLECULAR LIQUIDS, 345, 118228 (2022). (DOI: 10.1016/j.molliq.2021.118228) (abstract)
The computational study of microchannel thickness effects on H2O/CuO nanofluid flow with molecular dynamics simulations, YP Shang and RB Dehkordi and S Chupradit and D Toghraie and A Sevbitov and M Hekmatifar and W Suksatan and R Sabetvand, JOURNAL OF MOLECULAR LIQUIDS, 345, 118240 (2022). (DOI: 10.1016/j.molliq.2021.118240) (abstract)
Can calculated harmonic vibrational spectra rationalize the structure of TiC-based nanoparticles?, JJ Pinero and B Kerkeni and F Vines and ST Bromley, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 778-785 (2022). (DOI: 10.1039/d1cp03406e) (abstract)
Influence of injected gas type and reservoir conditions on the oil migration in calcite nanoslits, SJ Li and XS Hao and SC Yu and YG Yan and J Zhang and X Wang, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 208, 109754 (2022). (DOI: 10.1016/j.petrol.2021.109754) (abstract)
Microstructure dependent chemo-mechanical behavior of amorphous Si anodes for Li-ion batteries upon delithiation, MC Wang and H Ye, JOURNAL OF POWER SOURCES, 520, 230803 (2022). (DOI: 10.1016/j.jpowsour.2021.230803) (abstract)
In situ formation of circular and branched oligomers in a localized high concentration electrolyte at the lithium-metal solid electrolyte interphase: a hybrid ab initio and reactive molecular dynamics study, Y Liu and QT Sun and PP Yu and BY Ma and H Yang and JY Zhang and M Xie and T Cheng, JOURNAL OF MATERIALS CHEMISTRY A, 10, 632-639 (2022). (DOI: 10.1039/d1ta08182a) (abstract)
Free energy cost to assemble superlattices of polymer-grafted nanoparticles, DN Li and K Zhang, SOFT MATTER, 18, 640-647 (2022). (DOI: 10.1039/d1sm01491a) (abstract)
Multi-phase field simulation of Al3Ni2 intermetallic growth at liquid Al/solid Ni interface using MD computed interfacial energies, A Kunwar and E Yousefi and XJ Zuo and YQ Sun and D Seveno and MX Guo and N Moelans, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 215, 106930 (2022). (DOI: 10.1016/j.ijmecsci.2021.106930) (abstract)
Deep insight into the defect structure, lithium diffusion kinetics and deintercalation study on beta-LiVOPO4 cathode material by atomistic simulation method, YT Xie and FP Gu and QY Wang and M Shui and J Shu, JOURNAL OF ENERGY STORAGE, 45, 103706 (2022). (DOI: 10.1016/j.est.2021.103706) (abstract)
Nitrogen-Induced Changes in the Electronic and Structural Properties of 4H-SiC (0001)/SiO2 Interfaces, L Wang and S Dhar and LC Feldman and MA Kuroda, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 259, 2100224 (2022). (DOI: 10.1002/pssb.202100224) (abstract)
Mechanical property and thermal conductivity of pentadiamond: A comprehensive molecular dynamics study, XF Liu and P Yu and C Lu, COMPUTATIONAL MATERIALS SCIENCE, 203, 111039 (2022). (DOI: 10.1016/j.commatsci.2021.111039) (abstract)
Imaging the Single-Electron Ln-Ln Bonding Orbital in a Dimetallofullerene Molecular Magnet, F Paschke and T Birk and SM Avdoshenko and FP Liu and AA Popov and M Fonin, SMALL, 18, 2105667 (2022). (DOI: 10.1002/smll.202105667) (abstract)
Eliminating Edge Electronic and Phonon States of Phosphorene Nanoribbon by Unique Edge Reconstruction, SQ Li and XJ Liu and XJ Wang and HS Liu and G Zhang and JJ Zhao and JF Gao, SMALL, 18, 2105130 (2022). (DOI: 10.1002/smll.202105130) (abstract)
{111} tilt grain boundaries as barriers for slip transfer in bcc Fe, N Kvashin and N Anento and D Terentyev and A Serra, COMPUTATIONAL MATERIALS SCIENCE, 203, 111044 (2022). (DOI: 10.1016/j.commatsci.2021.111044) (abstract)
Customizing the properties of borosilicate foam glasses via additions under low sintering temperatures with insights from molecular dynamics simulations, CX Zhai and Y Zhong and JX Liu and J Zhang and YM Zhu and MC Wang and JJ Yeo, JOURNAL OF NON-CRYSTALLINE SOLIDS, 576, 121273 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121273) (abstract)
Key factors of deformation mechanism of Cu-Ag alloy, S Sengul and V Guder, JOURNAL OF NON-CRYSTALLINE SOLIDS, 576, 121270 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121270) (abstract)
Competition between TCP and crystalline clusters during phase transition of rapidly super-cooled aluminum, YF Mo and ZA Tian and LL Zhou and YC Liang and L Lang and KJ Dong and RS Liu and P Peng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 576, 121271 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121271) (abstract)
Role of high pressure treatments on the atomic structure of cuzr metallic glasses, N Amigo, JOURNAL OF NON-CRYSTALLINE SOLIDS, 576, 121262 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121262) (abstract)
Interface hydrophobic tunnel engineering: A general strategy to boost electrochemical conversion of N-2 to NH3, C Du and CL Qiu and ZY Fang and P Li and YJ Gao and JG Wang and W Chen, NANO ENERGY, 92, 106784 (2022). (DOI: 10.1016/j.nanoen.2021.106784) (abstract)
Size effects of mechanical properties of nanohoneycomb with multiple surface orientations, YY Tsai and SW Chang, MECHANICS OF MATERIALS, 165, 104178 (2022). (DOI: 10.1016/j.mechmat.2021.104178) (abstract)
Oxygen Diffusion in Platinum Electrodes: A Molecular Dynamics Study of the Role of Extended Defects, AF Zurhelle and W Stehling and R Waser and RA De Souza and S Menzel, ADVANCED MATERIALS INTERFACES, 9, 2101257 (2022). (DOI: 10.1002/admi.202101257) (abstract)
Molecular quantification of the decelerated dissolution of tri-calcium silicate (C3S) due to surface adsorption, M Sun and GQ Geng and DB Xin and CY Zou, CEMENT AND CONCRETE RESEARCH, 152, 106682 (2022). (DOI: 10.1016/j.cemconres.2021.106682) (abstract)
Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials, MH Wang and KX Zhang and X Ji and P Wang and HY Ma and J Zhang and DS Hou, CONSTRUCTION AND BUILDING MATERIALS, 316, 125800 (2022). (DOI: 10.1016/j.conbuildmat.2021.125800) (abstract)
Interpretation of static and dynamic Young's moduli and Poisson's ratio of granular assemblies under shearing, Y Li and M Otsubo and R Kuwano, COMPUTERS AND GEOTECHNICS, 142, 104560 (2022). (DOI: 10.1016/j.compgeo.2021.104560) (abstract)
Modified Embedded-Atom Method Potentials for the Plasticity and Fracture Behaviors of Unary HCP Metals, S Chen and ZH Aitken and V Sorkin and ZG Yu and ZX Wu and YW Zhang, ADVANCED THEORY AND SIMULATIONS, 5, 2100377 (2022). (DOI: 10.1002/adts.202100377) (abstract)
Study on performance and charging dynamics of N/O codoped layered porous carbons derived from L-tyrosine for supercapacitors, MM Wang and KH Han and JH Qi and ZC Teng and JG Zhang and M Li, APPLIED SURFACE SCIENCE, 578, 151888 (2022). (DOI: 10.1016/j.apsusc.2021.151888) (abstract)
Simultaneously achieving strength and ductility in Ni3Al nanowires with superlattice intrinsic stacking faults, ZW Zhang and Q Fu and J Wang and R Yang and P Xiao and FJ Ke and CS Lu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 215, 106953 (2022). (DOI: 10.1016/j.ijmecsci.2021.106953) (abstract)
Extended deformable tension-shear model for graphene layered materials with non-uniform staggering, Y Chen and HS Qin and HC Liu and LQ Shui and YL Liu and X Chen, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 159, 104728 (2022). (DOI: 10.1016/j.jmps.2021.104728) (abstract)
Molecular dynamics simulation of edge crack propagation in single crystalline alpha quartz, F Molaei, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 111, 108085 (2022). (DOI: 10.1016/j.jmgm.2021.108085) (abstract)
On the mechanical properties and fracture analysis of polymer nanocomposites reinforced by functionalized silicon carbide nanotubes: A molecular dynamics investigation, M Eghbalian and R Ansari and S Haghighi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 111, 108086 (2022). (DOI: 10.1016/j.jmgm.2021.108086) (abstract)
KLIFF: A framework to develop physics-based and machine learning interatomic potentials, MJ Wen and Y Afshar and RS Elliott and EB Tadmor, COMPUTER PHYSICS COMMUNICATIONS, 272, 108218 (2022). (DOI: 10.1016/j.cpc.2021.108218) (abstract)
Shock Consolidation of Ni/Al Nanoparticles: A Molecular Dynamics Simulation, JR Feng and R Liu and BQ Guo and FY Gao and Q Zhou and RJ Yang and PW Chen, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 31, 3716-3722 (2022). (DOI: 10.1007/s11665-021-06468-8) (abstract)
Atomic Simulation of Crystallographic Orientation Effect on Void Shrinkage and Collapse in Single-Crystal Copper under Shock Compression, M Wang and YQ Zhang and SY Jiang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 31, 2991-3003 (2022). (DOI: 10.1007/s11665-021-06438-0) (abstract)
Thermal conductivity of glass fiber-reinforced silica aerogels using molecular dynamics simulations, SP Patil and BS Bachhav and B Markert, CERAMICS INTERNATIONAL, 48, 2250-2256 (2022). (DOI: 10.1016/j.ceramint.2021.10.002) (abstract)
Determination of third order elastic constants from Morse potential for a Nitinol shape memory alloy, DK Gara and S Potnuru and G Raghavendra and PS Prasad, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART L-JOURNAL OF MATERIALS-DESIGN AND APPLICATIONS, 236, 834-841 (2022). (DOI: 10.1177/14644207211058567) (abstract)
Comparison of the GAFF, OPLSAA and CHARMM27 force field for the reproduction of the thermodynamics properties of furfural, 2-methylfuran, 2,5-dimethylfuran and 5-hydroxymethylfurfural, S Rabet and G Raabe, FLUID PHASE EQUILIBRIA, 554, 113331 (2022). (DOI: 10.1016/j.fluid.2021.113331) (abstract)
Molecular dynamics simulation of deformation mechanism of CoCrNi medium entropy alloy during nanoscratching, W Wang and DP Hua and DW Luo and Q Zhou and S Li and JQ Shi and HF Wang, COMPUTATIONAL MATERIALS SCIENCE, 203, 111085 (2022). (DOI: 10.1016/j.commatsci.2021.111085) (abstract)
Molecular dynamics investigation on isobaric heat capacity of working fluid in supercritical CO2 Brayton cycle: Effect of trace gas, J Xue and XH Nie and ZY Du and HR Li and L Zhao and Y Zhu and JJ Wang, JOURNAL OF CO2 UTILIZATION, 55, 101790 (2022). (DOI: 10.1016/j.jcou.2021.101790) (abstract)
SPONGE: A GPU-Accelerated Molecular Dynamics Package with Enhanced Sampling and AI-Driven Algorithms, YP Huang and YJ Xia and LJ Yang and JC Wei and YI Yang and YQ Gao, CHINESE JOURNAL OF CHEMISTRY, 40, 160-168 (2022). (DOI: 10.1002/cjoc.202100456) (abstract)
Growth of highly oriented graphite by ultraviolet nanosecond pulsed laser ablation of monocrystalline diamond, L Zhao and CW Song and JJ Zhang and YD Huang and CY Zhang and Y Liu and B Dong and ZW Xu and G Li and T Sun, APPLIED SURFACE SCIENCE, 578, 151995 (2022). (DOI: 10.1016/j.apsusc.2021.151995) (abstract)
Microstructure and dynamics of nanocellulose films: Insights into the deformational behavior, ZF Li and YC Liao and Y Zhang and YD Zhang and WJ Xia, EXTREME MECHANICS LETTERS, 50, 101519 (2022). (DOI: 10.1016/j.eml.2021.101519) (abstract)
Capturing the synergistic effects between corrosion inhibitor molecules using density functional theory and ReaxFF simulations- A case for benzyl azide and butyn-1-ol on Cu surface, D Kumar and V Jain and B Rai, CORROSION SCIENCE, 195, 109960 (2022). (DOI: 10.1016/j.corsci.2021.109960) (abstract)
Prediction of chain-growth polymerisation of vinyl ester resin structure at the carbon fibre interface, SY He and TR Walsh, COMPOSITES SCIENCE AND TECHNOLOGY, 218, 109168 (2022). (DOI: 10.1016/j.compscitech.2021.109168) (abstract)
Stretchable MoS2 Artificial Photoreceptors for E-Skin, WF Zhang and YL Liu and X Pei and ZH Yuan and Y Zhang and ZH Zhao and H Hao and R Long and N Liu, ADVANCED FUNCTIONAL MATERIALS, 32, 2107524 (2022). (DOI: 10.1002/adfm.202107524) (abstract)
Nanoscale friction behavior of monolayer MoxW1-xS2 alloy, S Cai and Y Tao and WW Zhao and SY Huang and CD Sun and XH An and Y Zhang and ZY Wei and ZH Ni and YF Chen, TRIBOLOGY INTERNATIONAL, 166, 107363 (2022). (DOI: 10.1016/j.triboint.2021.107363) (abstract)
Effect of carbon on the phase formation in Fe85-xCr15Cx (x=10-17) melts at low cooling rates, IV Sterkhova and LV Kamaeva and NM Chtchelkatchev and VI Lad'yanov, JOURNAL OF ALLOYS AND COMPOUNDS, 894, 162507 (2022). (DOI: 10.1016/j.jallcom.2021.162507) (abstract)
Double-Layer Nacre-Inspired Polyimide-Mica Nanocomposite Films with Excellent Mechanical Stability for LEO Environmental Conditions, XF Pan and B Wu and HL Gao and SM Chen and YB Zhu and LC Zhou and HA Wu and SH Yu, ADVANCED MATERIALS, 34, 2105299 (2022). (DOI: 10.1002/adma.202105299) (abstract)
Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations, S Taherivardanjani and R Elfgen and W Reckien and E Suarez and E Perlt and B Kirchner, ADVANCED THEORY AND SIMULATIONS, 5, 2100293 (2022). (DOI: 10.1002/adts.202100293) (abstract)
Secondary slip of screw dislocations in zirconium, E Maras and E Clouet, ACTA MATERIALIA, 223, 117398 (2022). (DOI: 10.1016/j.actamat.2021.117398) (abstract)
Microstructure and magnetic behaviors of FeCoNi (Al) alloys with incoherent nanoprecipitates prepared by high-pressure solidification, T Chang and CM Zou and DD Zhu and XH Wang and ZJ Wei and HW Wang and N Fang and JH Chen, JOURNAL OF ALLOYS AND COMPOUNDS, 894, 162501 (2022). (DOI: 10.1016/j.jallcom.2021.162501) (abstract)
The rupture and ejection of near-surface helium bubble in single crystal Cu under shock loading, HW Wu and TT Zhou and P Wang, JOURNAL OF NUCLEAR MATERIALS, 558, 153404 (2022). (DOI: 10.1016/j.jnucmat.2021.153404) (abstract)
Dislocation transmission across Sigma 3{112} incoherent twin boundary: a combined atomistic and phase-field study, TF Ma and H Kim and N Mathew and DJ Luscher and L Cao and A Hunter, ACTA MATERIALIA, 223, 117447 (2022). (DOI: 10.1016/j.actamat.2021.117447) (abstract)
Effect of void morphology on void facilitated plasticity in irradiated Cu/Nb metallic nanolayered composites, Z Yan and ZR Liu and XF Kong and BN Yao and Q An and SM Jiang and RF Zhang and IJ Beyerlein and SJ Zheng, JOURNAL OF NUCLEAR MATERIALS, 558, 153380 (2022). (DOI: 10.1016/j.jnucmat.2021.153380) (abstract)
A comparative analysis of the vibrational and structural properties of nearly incommensurate overlayer systems, OU Uche and M Sidorick, SURFACE SCIENCE, 717, 121989 (2022). (DOI: 10.1016/j.susc.2021.121989) (abstract)
How alginate monomers contribute to organic fouling on polyamide membrane surfaces?, Y Xiang and RG Xu and YS Leng, JOURNAL OF MEMBRANE SCIENCE, 643, 120078 (2022). (DOI: 10.1016/j.memsci.2021.120078) (abstract)
Comparative study of external electric field and potential effects on liquid water ions, S Bonakala and MI Hasan, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2021.1998689) (abstract)
Effect of pressurization on the fracture toughness of borosilicate glasses, KH Lee and YJ Yang and LF Ding and B Ziebarth and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 2536-2545 (2022). (DOI: 10.1111/jace.18207) (abstract)
Molecular simulation of a reverse osmosis polyamide membrane layer. In silico synthesis using different reactant concentration ratios, XF Song and JM Teuler and W Guiga and C Fargues and B Rousseau, JOURNAL OF MEMBRANE SCIENCE, 643, 120010 (2022). (DOI: 10.1016/j.memsci.2021.120010) (abstract)
Edge-Mediated Annihilation of Vacancy Clusters in Monolayer Molybdenum Diselenide (MoSe2) under Electron Beam Irradiation, X Zhang and X Zhang and PM Ajayan and JG Wen and HD Espinosa, SMALL, 18, 2105194 (2022). (DOI: 10.1002/smll.202105194) (abstract)
Study of variation of activation energy barrier with grain boundary misorientations associated with dislocation nucleation from different grain boundaries in Ni, S Chandra and MK Samal and NN Kumar and VM Chavan, PHILOSOPHICAL MAGAZINE, 102, 413-439 (2022). (DOI: 10.1080/14786435.2021.2002456) (abstract)
Long-Range alignment of liquid crystalline small molecules on Metal- Organic framework micropores by physical anchoring, K Park and S Hyeon and KM Kang and K Eum and J Kim and DW Kim and HT Jung, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 105, 378-383 (2022). (DOI: 10.1016/j.jiec.2021.09.039) (abstract)
Large-area nanoengineering of graphene corrugations for visible- frequency graphene plasmons, G Dobrik and P Nemes-Incze and B Majerus and P Sule and P Vancso and G Piszter and M Menyhard and B Kalas and P Petrik and L Henrard and L Tapaszto, NATURE NANOTECHNOLOGY, 17, 61-+ (2022). (DOI: 10.1038/s41565-021-01007-x) (abstract)
Molecular dynamics simulation of vacancy and void effects on strain- induced martensitic transformations in Fe-50 at.% Ni model concentrated solid solution alloy, C Yang and Y Pachaury and A El-Azab and J Wharry, SCRIPTA MATERIALIA, 209, 114394 (2022). (DOI: 10.1016/j.scriptamat.2021.114394) (abstract)
Insight of displacement cascade evolution in gallium arsenide through molecular dynamics simulations, S Tian and CH He and H He and WL Liao and YR Bai and YH Li, COMPUTATIONAL MATERIALS SCIENCE, 202, 111016 (2022). (DOI: 10.1016/j.commatsci.2021.111016) (abstract)
Can every substance exist as an amorphous solid?, K Nishio and AKA Lu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 576, 121254 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121254) (abstract)
Mass transfer behavior of methane in porous carbon materials, SS Wang and JJ Chen and LC Li and LL Huang and XH Lu and SL Zuo, AICHE JOURNAL, 68, e17521 (2022). (DOI: 10.1002/aic.17521) (abstract)
Stability of single-atomic-layer-height disconnections on (10(1)over- bar2) twin boundary in Mg, Y Yue and Y Zhang and JF Nie, SCRIPTA MATERIALIA, 209, 114407 (2022). (DOI: 10.1016/j.scriptamat.2021.114407) (abstract)
Experimental characterizations and molecular dynamics simulations of the structures of lead aluminosilicate glasses, C Zhong and JT Yan and Q Jiang and CY Chen and SL Yuan and HD Zeng and JC Du, JOURNAL OF NON- CRYSTALLINE SOLIDS, 576, 121252 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121252) (abstract)
Dislocation interactions at the grain boundary in FCC bicrystals: An atomistically-informed dislocation dynamics study, NK Aragon and JD Gravell and I Ryu, ACTA MATERIALIA, 223, 117455 (2022). (DOI: 10.1016/j.actamat.2021.117455) (abstract)
Electronic screening using a virtual Thomas-Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces, A Schlaich and DL Jin and L Bocquet and B Coasne, NATURE MATERIALS, 21, 237-+ (2022). (DOI: 10.1038/s41563-021-01121-0) (abstract)
Exceptionally high spallation strength for a high-entropy alloy demonstrated by experiments and simulations, D Thurmer and ST Zhao and OR Deluigi and C Stan and IA Alhafez and HM Urbassek and MA Meyers and EM Bringa and N Gunkelmann, JOURNAL OF ALLOYS AND COMPOUNDS, 895, 162567 (2022). (DOI: 10.1016/j.jallcom.2021.162567) (abstract)
The deformation mechanism of gallium-faces and nitrogen-faces gallium nitride during nanogrinding, CY Zhang and ZG Dong and SH Zhang and XG Guo and S Yuan and ZJ Jin and RK Kang and DM Guo, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 214, 106888 (2022). (DOI: 10.1016/j.ijmecsci.2021.106888) (abstract)
Predicting the solubility of elemental sulfur in hydrogen sulfide through a molecular dynamics approach, N Li and LQ Zhao and Y Wan and XH Deng and XY Huo and ML Yang, CHEMICAL PHYSICS LETTERS, 786, 139193 (2022). (DOI: 10.1016/j.cplett.2021.139193) (abstract)
Thermodynamically consistent physics-informed neural networks for hyperbolic systems, RG Patel and I Manickam and NA Trask and MA Wood and M Lee and I Tomas and EC Cyr, JOURNAL OF COMPUTATIONAL PHYSICS, 449, 110754 (2022). (DOI: 10.1016/j.jcp.2021.110754) (abstract)
Anisotropy in interface stress at the bcc-iron solid-melt interface: Molecular dynamics and phase field crystal modelling, S Kumar and MW Liu and KA Wu and MP Gururajan, COMPUTATIONAL MATERIALS SCIENCE, 202, 110982 (2022). (DOI: 10.1016/j.commatsci.2021.110982) (abstract)
Interfacial properties of the alkane plus water system in the presence of carbon dioxide and hydrophobic silica, YF Yang and AKN Nair and MFAC Ruslan and SY Sun, FUEL, 310, 122332 (2022). (DOI: 10.1016/j.fuel.2021.122332) (abstract)
Mechanical properties and deformation mechanisms of amorphous nanoporous silicon nitride membranes via combined atomistic simulations and experiments, AK Shargh and GR Madejski and JL McGrath and N Abdolrahim, ACTA MATERIALIA, 222, 117451 (2022). (DOI: 10.1016/j.actamat.2021.117451) (abstract)
FSATOOL 2.0: An integrated molecular dynamics simulation and trajectory data analysis program, ZR Shu and MC Wu and J Liao and CJ Chen, JOURNAL OF COMPUTATIONAL CHEMISTRY, 43, 215-224 (2022). (DOI: 10.1002/jcc.26772) (abstract)
Heat transfer and flow characteristics in nanochannels with complex surface topological morphology, Z Song and Z Cui and Y Liu and Q Cao, APPLIED THERMAL ENGINEERING, 201, 117755 (2022). (DOI: 10.1016/j.applthermaleng.2021.117755) (abstract)
Structural phase transition and amorphization in hexagonal SiC subjected to dynamic loading, LX Feng and WH Li and EN Hahn and PS Branicio and XQ Zhang and XH Yao, MECHANICS OF MATERIALS, 164, 104139 (2022). (DOI: 10.1016/j.mechmat.2021.104139) (abstract)
Structure-mechanical property relations of nanoporous two-dimensional gallium selenide, TBT Tran and TH Fang and DQ Doan, COMPUTATIONAL MATERIALS SCIENCE, 202, 110985 (2022). (DOI: 10.1016/j.commatsci.2021.110985) (abstract)
A taxonomy of grain boundary migration mechanisms via displacement texture characterization, I Chesser and B Runnels and E Holm, ACTA MATERIALIA, 222, 117425 (2022). (DOI: 10.1016/j.actamat.2021.117425) (abstract)
Molecular dynamics simulations on the interactions between basal edge dislocation and point defects in magnesium at low temperature, DF Li and J Tang and XB Tian and QY Wang and WT Jiang and HD Fan, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 510, 20-28 (2022). (DOI: 10.1016/j.nimb.2021.10.019) (abstract)
Predicting high cycle fatigue life with unified mechanics theory, HW Lee and C Basaran, MECHANICS OF MATERIALS, 164, 104116 (2022). (DOI: 10.1016/j.mechmat.2021.104116) (abstract)
Research of seawater freezing based on TIP4P/ICE potential: A new algorithm for generating proton disordered ice Ih, LD Shen and WH Gai and LW Qin and RF Zhou and SH Li, CHEMICAL PHYSICS LETTERS, 786, 139182 (2022). (DOI: 10.1016/j.cplett.2021.139182) (abstract)
Room Temperature Deformation-induced Solute Segregation and its Impact on Twin Boundary Mobility in a Mg-Y Alloy, X Wang and Y Hu and KH Yu and S Mahajan and IJ Beyerlein and EJ Lavernia and TJ Rupert and JM Schoenung, SCRIPTA MATERIALIA, 209, 114375 (2022). (DOI: 10.1016/j.scriptamat.2021.114375) (abstract)
An atomistic analysis of the effect of grain boundary and the associated deformation mechanisms during plain strain compression of a Cu bicrystal, S Chandra and A Alankar and NN Kumar and MK Samal and VM Chavan, COMPUTATIONAL MATERIALS SCIENCE, 202, 110953 (2022). (DOI: 10.1016/j.commatsci.2021.110953) (abstract)
Shock-induced amorphization in medium entropy alloy CoCrNi, WR Jian and ZC Xie and SZ Xu and XH Yao and IJ Beyerlein, SCRIPTA MATERIALIA, 209, 114379 (2022). (DOI: 10.1016/j.scriptamat.2021.114379) (abstract)
Machine-learning interatomic potential for radiation damage effects in bcc-iron, Y Wang and JB Liu and JH Li and JN Mei and ZC Li and WS Lai and F Xue, COMPUTATIONAL MATERIALS SCIENCE, 202, 110960 (2022). (DOI: 10.1016/j.commatsci.2021.110960) (abstract)
A variable-gap model for helium bubbles in nickel, M Fokt and G Adjanor and T Jourdan, COMPUTATIONAL MATERIALS SCIENCE, 202, 110921 (2022). (DOI: 10.1016/j.commatsci.2021.110921) (abstract)
Molecular dynamics simulation of mass transfer characteristics of DMSO at the hexane/water interface in the presence of amphiphilic Janus nanoparticles, QL Wang and QY Wen and FY Zhang and ZX Huang and C Yang and T Qiu, CHEMICAL ENGINEERING SCIENCE, 248, 117231 (2022). (DOI: 10.1016/j.ces.2021.117231) (abstract)
Distinctive evaporation characteristics of water and ethanol on graphene nanostructured surfaces, E Lim and XY Hong and MK Tan and H Yu and HA Wu and YM Hung, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122174 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122174) (abstract)
Developing machine learning potential for classical molecular dynamics simulation with superior phonon properties, ZY Wei and C Zhang and YJ Kan and Y Zhang and YF Chen, COMPUTATIONAL MATERIALS SCIENCE, 202, 111012 (2022). (DOI: 10.1016/j.commatsci.2021.111012) (abstract)
Excellent heat transfer and phase transformation performance of erythritol/graphene composite phase change materials, XX Yan and HB Zhao and YH Feng and L Qiu and L Lin and XX Zhang and T Ohara, COMPOSITES PART B-ENGINEERING, 228, 109435 (2022). (DOI: 10.1016/j.compositesb.2021.109435) (abstract)
A comparative study on grain boundary segregation and solute clustering in Mg-Al-Zn and Mg-Zn-Ca alloys, HS Jang and D Seol and BJ Lee, JOURNAL OF ALLOYS AND COMPOUNDS, 894, 162539 (2022). (DOI: 10.1016/j.jallcom.2021.162539) (abstract)
Revealing the structural role of MgO in aluminosilicate glasses, BH Deng and Y Shi and Q Zhou and M Bauchy, ACTA MATERIALIA, 222, 117417 (2022). (DOI: 10.1016/j.actamat.2021.117417) (abstract)
Role of hydrogen bonds in thermal conductance at the graphene oxide-H2O interface, SC Li and Y Chen and ZH Li and JH Zhao and N Wei, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122125 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122125) (abstract)
Thermodynamic properties of liquid alkali-metal coolants: from the perspective of molecular dynamics, X Liu and ZL Hao and Y He and FL Niu, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 59, 590-596 (2022). (DOI: 10.1080/00223131.2021.1993369) (abstract)
SMOG 2 and OpenSMOG: Extending the limits of structure-based models, AB de Oliveira and VG Contessoto and A Hassan and S Byju and AL Wang and Y Wang and E Dodero-Rojas and U Mohanty and JK Noel and JN Onuchic and PC Whitford, PROTEIN SCIENCE, 31, 158-172 (2022). (DOI: 10.1002/pro.4209) (abstract)
The N-body interatomic potential for molecular dynamics simulations of diffusion in tungsten, VN Maksimenko and AG Lipnitskii and AI Kartamyshev and DO Poletaev and YR Kolobov, COMPUTATIONAL MATERIALS SCIENCE, 202, 110962 (2022). (DOI: 10.1016/j.commatsci.2021.110962) (abstract)
Thermomechanical conversion in high-rate plastic deformation of nanotwinned polycrystalline copper, QL Xiong and ZH Li and XC Huang and T Shimada and T Kitamura, JOURNAL OF THERMAL STRESSES, 45, 65-80 (2022). (DOI: 10.1080/01495739.2021.2000343) (abstract)
Self-pumping ultra-thin film evaporation on CNT-embedded silicon nitride nanopore membrane, RK Liu and ZY Liu, NANO RESEARCH, 15, 1725-1729 (2022). (DOI: 10.1007/s12274-021-3851-8) (abstract)
A novel medium-range structure in Zr80Pt20 metallic glass, WY Yang and CY Han and MH Sun, MATERIALS LETTERS, 308, 131154 (2022). (DOI: 10.1016/j.matlet.2021.131154) (abstract)
An internal energy-dependent model for the Gruneisen parameter of silicate liquids, YC Zhou and WA Goddard and PD Asimow, GEOCHIMICA ET COSMOCHIMICA ACTA, 316, 59-68 (2022). (DOI: 10.1016/j.gca.2021.10.005) (abstract)
Effects of AlN substrate orientation on crystalline quality of wurtzite GaN films investigated via molecular dynamics, R Li and G Wu and K Liang and SZ Wang and X Sun and X Han and LH Xue and H Li and S Liu, COMPUTATIONAL MATERIALS SCIENCE, 202, 110991 (2022). (DOI: 10.1016/j.commatsci.2021.110991) (abstract)
Microscale investigation on the wettability and bonding mechanism of oxygen plasma-treated PDMS microfluidic chip, BY Jiang and HY Guo and D Chen and MY Zhou, APPLIED SURFACE SCIENCE, 574, 151704 (2022). (DOI: 10.1016/j.apsusc.2021.151704) (abstract)
High-efficient dynamic kinetic resolution of amines with a core-shell hollow mesoporous MIL-101@Pd@ZIF-8 nanocatalyst and lipase, JJ Zhu and HQ Chen and L Wang and EG Fu and JP Wu and QL Zhang and LR Yang and G Xu, MICROPOROUS AND MESOPOROUS MATERIALS, 329, 111490 (2022). (DOI: 10.1016/j.micromeso.2021.111490) (abstract)
Scalable processing of granular crystals by high-frequency oscillation, ME Torki, POWDER TECHNOLOGY, 395, 822-837 (2022). (DOI: 10.1016/j.powtec.2021.10.010) (abstract)
Molecular dynamics insight into the adsorption and distribution of bitumen subfractions on Na-montmorillonite surface, HL Zhang and JW Cao and HH Duan and H Luo and XM Liu, FUEL, 310, 122380 (2022). (DOI: 10.1016/j.fuel.2021.122380) (abstract)
An implicit spin lattice dynamics integrator in LAMMPS, JR Cooke and JR Lukes, COMPUTER PHYSICS COMMUNICATIONS, 271, 108203 (2022). (DOI: 10.1016/j.cpc.2021.108203) (abstract)
Reactive molecular dynamics of pyrolysis and combustion of alternative jet fuels: A ReaxFF study, RFB Goncalves and BKV Iha and JAFF Rocco and AE Kuznetsov, FUEL, 310, 122157 (2022). (DOI: 10.1016/j.fuel.2021.122157) (abstract)
Construction of machine-learning Zr interatomic potentials for identifying the formation process of c-type dislocation loops, T Okita and S Terayama and K Tsugawa and K Kobayashi and M Okumura and M Itakura and K Suzuki, COMPUTATIONAL MATERIALS SCIENCE, 202, 110865 (2022). (DOI: 10.1016/j.commatsci.2021.110865) (abstract)
Chemical short-range order strengthening mechanism in CoCrNi medium- entropy alloy under nanoindentation, XF Yang and YZ Xi and CY He and H Chen and XC Zhang and ST Tu, SCRIPTA MATERIALIA, 209, 114364 (2022). (DOI: 10.1016/j.scriptamat.2021.114364) (abstract)
Molecular insights into hybrid CH4 physisorption-hydrate growth in hydrophobic metal-organic framework ZIF-8: Implications for CH4 storage, ZY Wang and J Duan and SJ Chen and Y Fu and YX Zhang and D Wang and JL Pei and DD Liu, CHEMICAL ENGINEERING JOURNAL, 430, 132901 (2022). (DOI: 10.1016/j.cej.2021.132901) (abstract)
Powder deposition mechanism during powder spreading with different spreader geometries in powder bed fusion additive manufacturing, L Wang and ZY Zhou and EL Li and HP Shen and AB Yu, POWDER TECHNOLOGY, 395, 802-810 (2022). (DOI: 10.1016/j.powtec.2021.10.017) (abstract)
Experimental molecular dynamics for individual atomic-scale plastic events in nanoscale crystals, SX Zheng and S Shinzato and S Ogata and SX Mao, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 158, 104687 (2022). (DOI: 10.1016/j.jmps.2021.104687) (abstract)
Improving competitive evacuations with a vestibule structure designed from panel-like obstacles in the framework of the Social Force Model, IM Sticco and GA Frank and CO Dorso, SAFETY SCIENCE, 146, 105544 (2022). (DOI: 10.1016/j.ssci.2021.105544) (abstract)
Rheological study of the effects of size/shape of graphene oxide and SiO2 nanoparticles on shear thickening behaviour of polyethylene glycol 400-based fluid: molecular dynamics simulation, M Zojaji and A Hydarinasab and SH Hashemabadi and M Mehranpour, MOLECULAR SIMULATION, 48, 120-130 (2022). (DOI: 10.1080/08927022.2021.1992405) (abstract)
Molecular dynamics simulation of the interfacial evolution and whisker growth of copper-tin coating under electrothermal coupling, L Zhang and DJ Xiong and JF Li and LM Yin and ZX Yao and G Wang and LP Zhang and HH Zhang, COMPUTATIONAL MATERIALS SCIENCE, 202, 110981 (2022). (DOI: 10.1016/j.commatsci.2021.110981) (abstract)
Enhanced thermal buckling resistance of folded graphene reinforced nanocomposites with negative thermal expansion: From atomistic study to continuum mechanics modelling, SY Zhao and YY Zhang and D Chen and J Yang and S Kitipornchai, COMPOSITE STRUCTURES, 279, 114872 (2022). (DOI: 10.1016/j.compstruct.2021.114872) (abstract)
Harvesting net power and desalinating water by pressure-retarded membrane distillation, RZ Zhao and J Li and ZK Zhang and R Long and W Liu and ZC Liu, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 65, 214-220 (2022). (DOI: 10.1007/s11431-021-1926-6) (abstract)
Coarse-graining strategies for predicting properties of closely related polymer architectures: A case study of PEEK and PEKK, S Chattaraj and S Basu, JOURNAL OF MATERIALS RESEARCH, 37, 43-54 (2022). (DOI: 10.1557/s43578-021-00332-0) (abstract)
Shale gas transport through the inorganic cylindrical and conical nanopores: A density gradient driven molecular dynamics, L Zhang and C Liu and QB Li and SK Wang and SY Cai and EG Huo, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122126 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122126) (abstract)
Thermal transport characteristics of two-dimensional t-PdTe2 and its Janus structures, TT Miao and MX Xiang and DS Chen and M An and WG Ma, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122099 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122099) (abstract)
Oxygen Vacancy Injection as a Pathway to Enhancing Electromechanical Response in Ferroelectrics, KP Kelley and AN Morozovska and EA Eliseev and V Sharma and DE Yilmaz and ACT van Duin and P Ganesh and A Borisevich and S Jesse and P Maksymovych and N Balke and SV Kalinin and RK Vasudevan, ADVANCED MATERIALS, 34, 2106426 (2022). (DOI: 10.1002/adma.202106426) (abstract)
The electro-chemical properties and intercalation mechanism of low strain Li2TiO3 as a high-performance anode material for lithium-ion batteries, YT Xie and QY Wang and FP Gu and KS Dai and M Shui and J Shu, JOURNAL OF ALLOYS AND COMPOUNDS, 893, 162348 (2022). (DOI: 10.1016/j.jallcom.2021.162348) (abstract)
Effect of chute start angle and hopper change on burden distribution during the charging process of a bell-less top blast furnace with two parallel hoppers, G Holzinger and M Schatzl, POWDER TECHNOLOGY, 395, 669-680 (2022). (DOI: 10.1016/j.powtec.2021.10.005) (abstract)
Exploring thermal expansion of carbon-based nanosheets by machine- learning interatomic potentials, B Mortazavi and A Rajabpour and XY Zhuang and T Rabczuk and AV Shapeev, CARBON, 186, 501-508 (2022). (DOI: 10.1016/j.carbon.2021.10.059) (abstract)
Structures of Vanadium-Containing Silicate and Borosilicate Glasses: Vanadium Potential Development and MD Simulations, L Deng and XN Lu and JD Vienna and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 575, 121223 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121223) (abstract)
A molecular dynamics study of collisional heat transfer to nanoclusters in the gas phase, H Yang and GY Song and CJ Hogan, JOURNAL OF AEROSOL SCIENCE, 159, 105891 (2022). (DOI: 10.1016/j.jaerosci.2021.105891) (abstract)
Molecular structure and transport of ionic liquid confined in asymmetric graphene-coated silica nanochannel, XY Liu and XT Zong and S Xue and H Liu and MG He, JOURNAL OF MOLECULAR LIQUIDS, 345, 117869 (2022). (DOI: 10.1016/j.molliq.2021.117869) (abstract)
Phonon transport across GaN/AlN interface: Interfacial phonon modes and phonon local non-equilibrium analysis, WL Bao and ZL Wang and DW Tang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122090 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122090) (abstract)
Particle-Induced Erosional Behaviors of Diamond-Like Carbon Films, ZJ Lu and DK Fan and LC Bai, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 16, 2100412 (2022). (DOI: 10.1002/pssr.202100412) (abstract)
Atomic-scale investigation of cation doping and defect clustering in the anti-perovskite Na3OCl sodium-ion conductor, BA Goldmann and MJ Clarke and JA Dawson and MS Islam, JOURNAL OF MATERIALS CHEMISTRY A, 10, 2249-2255 (2022). (DOI: 10.1039/d1ta07588h) (abstract)
Hydrogen permeation behavior and mechanism of multi-layered graphene coatings and mitigation of hydrogen embrittlement of pipe steel, KJ Shi and S Xiao and QD Ruan and H Wu and GH Chen and CL Zhou and SH Jiang and K Xi and MH He and PK Chu, APPLIED SURFACE SCIENCE, 573, 151529 (2022). (DOI: 10.1016/j.apsusc.2021.151529) (abstract)
Material removal at atomic and close-to-atomic scale by high-energy photon: a case study using atomistic-continuum method, HJ An and JS Wang and FZ Fang, ADVANCES IN MANUFACTURING, 10, 59-71 (2022). (DOI: 10.1007/s40436-021-00374-x) (abstract)
Diffusion of water nanodroplets on graphene with double-vacancy: The constraining effects of defect, LJ Deng and JY Li and S Tang and ZY Guo, APPLIED SURFACE SCIENCE, 573, 151235 (2022). (DOI: 10.1016/j.apsusc.2021.151235) (abstract)
An overview of thermotransport in fluorite-related ionic oxides, L Momenzadeh and S Grieshammer and IV Belova and GE Murch, ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 236, 1103-1124 (2022). (DOI: 10.1515/zpch-2021-3107) (abstract)
Investigation on the aggregation structure of nanoparticle on the thermal conductivity of nanofluids by molecular dynamic simulations, JB Liao and AM Zhang and S Qing and XH Zhang and ZM Luo, POWDER TECHNOLOGY, 395, 584-591 (2022). (DOI: 10.1016/j.powtec.2021.10.007) (abstract)
Study on the tribological properties of copper coated by graphene and h-BN from the atomic scale, GQ Wang and G Zhao and JF Song and QJ Ding, APPLIED SURFACE SCIENCE, 573, 151548 (2022). (DOI: 10.1016/j.apsusc.2021.151548) (abstract)
Toward revealing atomic deformation mechanics in lithium disilicate and beta-quartz containing glass-ceramics, BH Deng and JT Harris and CM Smith and J Luo, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 990-1000 (2022). (DOI: 10.1111/jace.18162) (abstract)
Regulation of rapid boiling of nanofluids on the hybrid wall: A molecular dynamics simulation, Z Wang and L Li, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122059 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122059) (abstract)
Atomic simulation of the effect of orientation on tensile/compressive properties in nickel-based single crystal superalloys, Q Yin and YD Lian and ZX Wen and HQ Pei and JD Wang and ZF Yue, JOURNAL OF ALLOYS AND COMPOUNDS, 893, 162210 (2022). (DOI: 10.1016/j.jallcom.2021.162210) (abstract)
Molecular dynamics simulations of two-phase flow of n-alkanes with water in quartz nanopores, JL Xu and SY Zhan and WD Wang and YL Su and H Wang, CHEMICAL ENGINEERING JOURNAL, 430, 132800 (2022). (DOI: 10.1016/j.cej.2021.132800) (abstract)
Three-dimensional atomic packing in amorphous solids with liquid-like structure, YK Yuan and DS Kim and JH Zhou and DJ Chang and F Zhu and Y Nagaoka and Y Yang and M Pham and SJ Osher and O Chen and P Ercius and AK Schmid and JW Miao, NATURE MATERIALS, 21, 95-+ (2022). (DOI: 10.1038/s41563-021-01114-z) (abstract)
Atomistic simulations of Ag-Cu-Sn alloys based on a new modified embedded-atom method interatomic potential, WS Ko and JS Lee and DH Kim, JOURNAL OF MATERIALS RESEARCH, 37, 145-161 (2022). (DOI: 10.1557/s43578-021-00395-z) (abstract)
duf: Dynamic uncore frequency scaling to reduce power consumption, E Andre and R Dulong and A Guermouche and F Trahay, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 34, e6580 (2022). (DOI: 10.1002/cpe.6580) (abstract)
Design the RNA aptamer of PCA3 long non-coding ribonucleic acid by the coarse-grained molecular mechanics, HW Yang and SP Ju and TF Tseng, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 40, 13833-13847 (2022). (DOI: 10.1080/07391102.2021.1994881) (abstract)
Effect of CNT volume fractions on nonlinear vibrations of PMMA/CNT composite plates: A multiscale simulation, JF Wang and JP Yang and LH Tam and W Zhang, THIN-WALLED STRUCTURES, 170, 108513 (2022). (DOI: 10.1016/j.tws.2021.108513) (abstract)
Application advances of deep learning methods for de novo drug design and molecular dynamics simulation, QF Bai and S Liu and YN Tian and TY Xu and AJ Banegas-Luna and H Perez-Sanchez and JZ Huang and HX Liu and XJ Yao, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 12, e1581 (2022). (DOI: 10.1002/wcms.1581) (abstract)
Twister: Construction and structural relaxation of commensurate moire superlattices, S Naik and MH Naik and I Maity and M Jain, COMPUTER PHYSICS COMMUNICATIONS, 271, 108184 (2022). (DOI: 10.1016/j.cpc.2021.108184) (abstract)
Molecular dynamics simulation study of helium bubble growth on W/Ta semi-coherent interface, K Chen and HX Xie and YH Qie and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 558, 153340 (2022). (DOI: 10.1016/j.jnucmat.2021.153340) (abstract)
A geometrical model for grain boundary migration mediated formation of multifold twins, YB Chen and SC Zhao and QS Huang and Q Zhu and KX Song and HF Zhou and JW Wang, INTERNATIONAL JOURNAL OF PLASTICITY, 148, 103128 (2022). (DOI: 10.1016/j.ijplas.2021.103128) (abstract)
Finite size effect on the existence of the liquid-vapour spinodal curve, E Diaz-Herrera and E Ceron-Garcia and AB Gutierrez and GA Chapela, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2021.1989071) (abstract)
Molecular dynamics simulation on spallation of 111 Cu/Ni nano- multilayers: Voids evolution under different shock pulse duration, YL Zhu and JN Hu and SL Huang and JJ Wang and GQ Luo and Q Shen, COMPUTATIONAL MATERIALS SCIENCE, 202, 110923 (2022). (DOI: 10.1016/j.commatsci.2021.110923) (abstract)
The near-surface microstructural evolution and the influence of Si particles during nanoscratching of nanocrystalline Al, X Luo and ZB Zhang and LJ Chen and YN Xiong and Y Shu and JZ He and CC Yin, APPLIED SURFACE SCIENCE, 573, 151533 (2022). (DOI: 10.1016/j.apsusc.2021.151533) (abstract)
Stable nanocrystalline structure attainment and strength enhancement of Cu base alloy using bi-modal distributed tungsten dispersoids, D Roy and S Pal and CS Tiwary and AK Gupta and PN Babu and R Mitra, PHILOSOPHICAL MAGAZINE, 102, 189-209 (2022). (DOI: 10.1080/14786435.2021.1988173) (abstract)
The role of topological defects on the mechanical properties of single- walled carbon nanotubes, DA Damasceno and CR Miranda, PHILOSOPHICAL MAGAZINE, 102, 210-227 (2022). (DOI: 10.1080/14786435.2021.1988174) (abstract)
Enhancing the ductile machinability of single-crystal silicon by laser- assisted diamond cutting, JY Ke and X Chen and CL Liu and JG Zhang and H Yang and JF Xu, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 118, 3265-3282 (2022). (DOI: 10.1007/s00170-021-08132-w) (abstract)
Manganese controlled transformation and twinning of the nanoscale austenite in low-carbon-medium-Mn steel, WY Xue and HF Zhang and YF Shen and N Jia, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 829, 142162 (2022). (DOI: 10.1016/j.msea.2021.142162) (abstract)
On calculations of basic structural parameters in multi-principal element small atomistic models, SZ Xu and SZ Chavoshi and YQ Su, COMPUTATIONAL MATERIALS SCIENCE, 202, 110942 (2022). (DOI: 10.1016/j.commatsci.2021.110942) (abstract)
Computational investigations of Bio-MOF membranes for uremic toxin separation, BA Palabiyik and M Batyrow and I Erucar, SEPARATION AND PURIFICATION TECHNOLOGY, 281, 119852 (2022). (DOI: 10.1016/j.seppur.2021.119852) (abstract)
Evaporation and heat transfer characteristics of CO2 , CF4 and CO2/CF4 on ZnO (10(1)over-bar0) , ZnO (0001) and ZnO (11(2)over-bar1) surfaces, K Zhang and LY Dan and Q Wang and J Li, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 182, 122015 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122015) (abstract)
In-situ formation of asymmetric thin-film, mixed-matrix membranes with ZIF-8 in dual-functional imidazole-based comb copolymer for high- performance CO2 capture, CS Lee and M Kang and KC Kim and JH Kim, JOURNAL OF MEMBRANE SCIENCE, 642, 119913 (2022). (DOI: 10.1016/j.memsci.2021.119913) (abstract)
Thermal transport in planar sp(2)-hybridized carbon allotropes: A comparative study of biphenylene network, pentaheptite and graphene, PH Ying and T Liang and Y Du and J Zhang and XL Zeng and Z Zhong, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122060 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122060) (abstract)
Nonnegligible role of rigidity/flexibility for efficient CO2 separation in SILMs: A molecular dynamics simulation study, TM Fang and XS Meng and GH Zhou and K Jiang and XM Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122058 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122058) (abstract)
Thermal transport property in pyrochlore-type and fluorite-type A(2)B(2)O(7) oxides by molecular dynamics simulation, JW Che and XZ Wang and XY Liu and GY Liang and SL Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 182, 122038 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122038) (abstract)
A universal mechanical framework for noncovalent interface in laminated nanocomposites, ZZ He and YB Zhu and HA Wu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 158, 104560 (2022). (DOI: 10.1016/j.jmps.2021.104560) (abstract)
Diamane quasicrystals, LA Chernozatonskii and VA Demin and AG Kvashnin and DG Kvashnin, APPLIED SURFACE SCIENCE, 572, 151362 (2022). (DOI: 10.1016/j.apsusc.2021.151362) (abstract)
Synergetic enhancement of heat storage density and heat transport ability of phase change materials inlaid in 3D hierarchical ceramics, QY Luo and XL Liu and HL Wang and Q Xu and Y Tian and T Liang and QB Liu and Z Liu and XH Yang and YM Xuan and YL Li and YL Ding, APPLIED ENERGY, 306, 117995 (2022). (DOI: 10.1016/j.apenergy.2021.117995) (abstract)
Fracture and strength of single-atom-thick hexagonal materials, MQ Le, COMPUTATIONAL MATERIALS SCIENCE, 201, 110854 (2022). (DOI: 10.1016/j.commatsci.2021.110854) (abstract)
Molecular dynamic simulation of the impact of thermal maturity and reservoir temperature on the contact angle and wettability of kerogen, A Jagadisan and Z Heidari, FUEL, 309, 122039 (2022). (DOI: 10.1016/j.fuel.2021.122039) (abstract)
Modified embedded-atom method interatomic potentials for Al-Cu, Al-Fe and Al-Ni binary alloys: From room temperature to melting point, A Mahata and T Mukhopadhyay and MA Zaeem, COMPUTATIONAL MATERIALS SCIENCE, 201, 110902 (2022). (DOI: 10.1016/j.commatsci.2021.110902) (abstract)
Computer aided molecular design coupled with molecular dynamics as a novel approach to design new lubricants, D Valencia-Marquez and A Flores-Tlacuahuac and AJ Garcia-Cuellar and L Ricardez-Sandoval, COMPUTERS & CHEMICAL ENGINEERING, 156, 107523 (2022). (DOI: 10.1016/j.compchemeng.2021.107523) (abstract)
Tetrachiral nanostructured metallic glasses with mechanically tunable performance, YH Zhang and JJ Li and QS Zhang and SH Ding and WW Wu and R Xia, MATERIALS CHEMISTRY AND PHYSICS, 276, 125315 (2022). (DOI: 10.1016/j.matchemphys.2021.125315) (abstract)
Atomistic observation on diffusion-mediated friction between single- asperity contacts, Y He and DS She and ZY Liu and X Wang and L Zhong and CM Wang and GF Wang and SX Mao, NATURE MATERIALS, 21, 173-+ (2022). (DOI: 10.1038/s41563-021-01091-3) (abstract)
Negative Poisson's ratio from pentagons: A new auxetic structure combining three different auxetic mechanisms, S Winczewski and J Rybicki, COMPUTATIONAL MATERIALS SCIENCE, 201, 110914 (2022). (DOI: 10.1016/j.commatsci.2021.110914) (abstract)
On the significance of interfacial chemistry on the strength of fly ash-cement composites, M Shishehbor and D Sakaniwa and D Stefaniuk and KJ Krakowiak and MJA Qomi, CEMENT AND CONCRETE RESEARCH, 151, 106619 (2022). (DOI: 10.1016/j.cemconres.2021.106619) (abstract)
Dependence of the ZrO2 growth on the crystal orientation: growth simulations and magnetron sputtering, J Houska and J Rezek and R Cerstvy, APPLIED SURFACE SCIENCE, 572, 151422 (2022). (DOI: 10.1016/j.apsusc.2021.151422) (abstract)
A structural criterion for simulation of optimalion-stimulated plasma growth of chained carbon, E Buntov and K Arslanov, PLASMA PROCESSES AND POLYMERS, 19, e2100135 (2022). (DOI: 10.1002/ppap.202100135) (abstract)
Role of shape on the forces on an intruder moving through a dense granular medium, BK Tripura and S Kumar and KA Reddy and J Talbot, PARTICULATE SCIENCE AND TECHNOLOGY, 40, 651-661 (2022). (DOI: 10.1080/02726351.2021.1983905) (abstract)
Permeation by Electrowetting Actuation: Revealing the Prospect of a Micro-valve Based on Ionic Liquid, JR Zhang and K Zhang and WZ Wang and A Shahzad and YF Cheng and GB Cai, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 608, 114-119 (2022). (DOI: 10.1016/j.jcis.2021.09.119) (abstract)
Grain boundary heredity from Cu/Al solid-liquid interface via diffusion during the solidification processes, JP Zhang and AX Mao and JF Wang and CY Liu and JP Xie and Y Jia, CHEMICAL PHYSICS, 552, 111369 (2022). (DOI: 10.1016/j.chemphys.2021.111369) (abstract)
Boron nitride nanosheet as a promising reinforcement for cementitious composites, JL Liu and W Jian and D Lau, APPLIED SURFACE SCIENCE, 572, 151395 (2022). (DOI: 10.1016/j.apsusc.2021.151395) (abstract)
Diffusion and mechanical properties of Ti2AlNb and TA15 interface: From experiments to molecular dynamics, P Li and LS Wang and B Wang and SL Yan and M Meng and XH Ji and KM Xue, VACUUM, 195, 110637 (2022). (DOI: 10.1016/j.vacuum.2021.110637) (abstract)
Analysis of mechanical and thermal characterization of hexagonal boron nitride using a molecular dynamics simulation with the new Dreiding force field, Y Oh and H Jung and KJ Bae and Y Kim and J Yu, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 29, 6957-6965 (2022). (DOI: 10.1080/15376494.2021.1989639) (abstract)
Insight into acetylene plasma deposition using molecular dynamics simulations, P Brault and M Ji and D Sciacqua and F Poncin-Epaillard and J Berndt and E Kovacevic, PLASMA PROCESSES AND POLYMERS, 19, e2100103 (2022). (DOI: 10.1002/ppap.202100103) (abstract)
Atomistic insights into heterogeneous reaction of formic acid on mineral oxide particles, SD Yuan and SS Liu and YZ Du and XY Wang and H Zhang and SL Yuan, CHEMOSPHERE, 287, 132430 (2022). (DOI: 10.1016/j.chemosphere.2021.132430) (abstract)
Perovskite crystal symmetry and oxygen-ion transport: a molecular- dynamics study of perovskite, E Robens and R Rauschen and J Kaub and JP Parras and D Kemp and CL Freeman and RA De Souza, JOURNAL OF MATERIALS CHEMISTRY A, 10, 2388-2397 (2022). (DOI: 10.1039/d1ta06293j) (abstract)
A novel approach for studying crack propagation in polycrystalline graphene using machine learning algorithms, MSR Elapolu and MIR Shishir and A Tabarraei, COMPUTATIONAL MATERIALS SCIENCE, 201, 110878 (2022). (DOI: 10.1016/j.commatsci.2021.110878) (abstract)
Evolution of layer distance and structural arrangement of graphene oxide with various oxygen content and functional types in low temperature: A ReaxFF molecular dynamics simulation, YS Bu and KJ Li and ZX Xiong and Z Liang and JL Zhang and ZS Bi and H Zhang, APPLIED SURFACE SCIENCE, 572, 151390 (2022). (DOI: 10.1016/j.apsusc.2021.151390) (abstract)
External electric field enhances CO2 geological Storage: A molecular dynamics simulation, B Liao and ZL Zhang and DS Wang and Y Xu and YP Wei and WC Bao and KH Lv and JT Wang and YD Wang, APPLIED SURFACE SCIENCE, 572, 151312 (2022). (DOI: 10.1016/j.apsusc.2021.151312) (abstract)
Nanofibrous membranes comprising intrinsically microporous polyimides with embedded metal-organic frameworks for capturing volatile organic compounds, F Topuz and MA Abdulhamid and R Hardian and T Holtzl and G Szekely, JOURNAL OF HAZARDOUS MATERIALS, 424, 127347 (2022). (DOI: 10.1016/j.jhazmat.2021.127347) (abstract)
Efficient generation of self-avoiding, semiflexible rotational isomeric chain ensembles in bulk, in confined geometries, and on surfaces, O Weismantel and AA Galata and M Sadeghi and A Kroger and M Kroger, COMPUTER PHYSICS COMMUNICATIONS, 270, 108176 (2022). (DOI: 10.1016/j.cpc.2021.108176) (abstract)
TPMD toolkit: A toolkit for studying rate processes using molecular dynamics trajectories and performing temperature programmed molecular dynamics calculations, S Shivpuje and A Chatterjee, COMPUTER PHYSICS COMMUNICATIONS, 270, 108177 (2022). (DOI: 10.1016/j.cpc.2021.108177) (abstract)
An investigation of tribochemical reaction kinetics from the perspective of tribo-oxidation, HX Yu and ZW Zheng and HJ Chen and D Qiao and DP Feng and ZB Gong and GJ Dong, TRIBOLOGY INTERNATIONAL, 165, 107289 (2022). (DOI: 10.1016/j.triboint.2021.107289) (abstract)
Multiscale mechanics of yttria film formation during plasma spray coating, Y Kim and J Kim and JW Han and J Choi, APPLIED SURFACE SCIENCE, 572, 151416 (2022). (DOI: 10.1016/j.apsusc.2021.151416) (abstract)
A molecular dynamics investigation on the effects of electrostatic forces on nanoscale thin film evaporation, U Gonzalez-Valle and B Ramos-Alvarado, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 182, 121981 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.121981) (abstract)
On the formation of {11(2)over-bar2} boundary via {10(1)over- bar2}-{01(1)over-bar2} twin-twin interaction in magnesium, AH Zahiri and L Carneiro and J Ombogo and P Chakraborty and L Cao, COMPUTATIONAL MATERIALS SCIENCE, 201, 110887 (2022). (DOI: 10.1016/j.commatsci.2021.110887) (abstract)
Molecular dynamic characteristic temperatures for predicting metallic glass forming ability, LE Schultz and B Afflerbach and I Szlufarska and D Morgan, COMPUTATIONAL MATERIALS SCIENCE, 201, 110877 (2022). (DOI: 10.1016/j.commatsci.2021.110877) (abstract)
Graphene as solid lubricant vertically buried into iron contact surface by annealing for superlubricity, LV Sang and N Sugimura and H Washizu, TRIBOLOGY INTERNATIONAL, 165, 107288 (2022). (DOI: 10.1016/j.triboint.2021.107288) (abstract)
Selective adsorption of acidic gases from ternary mixture by acetate- and sulfonate-based ionic liquids at molecular level, S Velioglu, TURKISH JOURNAL OF CHEMISTRY, 46, 157-168 (2022). (DOI: 10.3906/kim-2103-34) (abstract)
Tensile ductility and necking in consolidated amorphous alumina, YM Zhang and HD Liu and S Sundararaman and LP Huang and YF Shi, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 958-965 (2022). (DOI: 10.1111/jace.18127) (abstract)
Molecular dynamics simulation of interface atomic diffusion in ultrasonic metal welding Effect of crystal orientation and sliding velocity, S Mostafavi and F Bamer and B Markert, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 118, 2339-2353 (2022). (DOI: 10.1007/s00170-021-07987-3) (abstract)
Toward homogenous AlN via reaction of Al nanoparticles with N-2 and NH3: Reactive molecular dynamics simulation, L Song and Z Mei and SY Xu and FQ Zhao and XH Ju, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 1343-1357 (2022). (DOI: 10.1111/jace.18123) (abstract)
Inverse size effects in un-notched and notched metallic glass thin films, MY Shi and JY Chen and C Chen, JOURNAL OF NON-CRYSTALLINE SOLIDS, 575, 121172 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121172) (abstract)
Machine learning for the design and discovery of zeolites and porous crystalline materials, A Gandhi and MMF Hasan, CURRENT OPINION IN CHEMICAL ENGINEERING, 35, 100739 (2022). (DOI: 10.1016/j.coche.2021.100739) (abstract)
A Molecular Dynamics Investigation on Methane Flow and Water Droplets Sliding in Organic Shale Pores with Nano-structured Roughness, W Yong and YF Zhou, TRANSPORT IN POROUS MEDIA, 144, 69-87 (2022). (DOI: 10.1007/s11242-021-01685-0) (abstract)
Phase stability and mechanical property of W-Cu solid solutions from a newly derived W-Cu potential, LY Yang and YJ Shen and ST Mi and JL Fan and HR Gong, PHYSICA B-CONDENSED MATTER, 624, 413436 (2022). (DOI: 10.1016/j.physb.2021.413436) (abstract)
Molecular dynamics simulation of ionic liquid electrospray: Microscopic presentation of the effects of mixed ionic liquids, WJ Zheng and XH Liu and JR Zhang and YF Cheng and WZ Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 182, 121983 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.121983) (abstract)
Insight on the structural changes of Glass-Ceramics during nanoindentation derived from Reactive Force-Field-Based molecular dynamic simulations, SH Zhang and XG Guo and S Yuan and ZJ Jin and WC Tang, APPLIED SURFACE SCIENCE, 571, 151375 (2022). (DOI: 10.1016/j.apsusc.2021.151375) (abstract)
Modeling and Analysis of the Geometry-Dependent Mechanical and Thermal Properties of Coiled Carbon Nanotubes, Y Chen and HS Qin and YL Liu and QX Pei and YW Zhang, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 16, 2100360 (2022). (DOI: 10.1002/pssr.202100360) (abstract)
Evaluating equilibrium and kinetics of CO2 and N-2 adsorption into amine-functionalized metal-substituted MIL-101 frameworks using molecular simulation, M Sedighi and MR Talaie and H Sabzyan and S Aghamiri and P Chen, FUEL, 308, 121965 (2022). (DOI: 10.1016/j.fuel.2021.121965) (abstract)
Shear stress relaxation through the motion of edge dislocations in Cu and Cu-Ni solid solution: A molecular dynamics and discrete dislocation study, IA Bryukhanov and VA Emelyanov, COMPUTATIONAL MATERIALS SCIENCE, 201, 110885 (2022). (DOI: 10.1016/j.commatsci.2021.110885) (abstract)
Roles of energy dissipation and asymmetric wettability in spontaneous imbibition dynamics in a nanochannel, A Hubao and ZB Yang and R Hu and YF Chen, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 607, 1023-1035 (2022). (DOI: 10.1016/j.jcis.2021.09.051) (abstract)
The behaviour of Boron Carbide under shock compression conditions: MD simulation results, HC Cekil and M Ozdemir, COMPUTATIONAL MATERIALS SCIENCE, 201, 110872 (2022). (DOI: 10.1016/j.commatsci.2021.110872) (abstract)
A unified atomic energy release rate criterion for nonlinear brittle fracture in graphene nanoribbons, PF Jia and K Huang and T Sumigawa and T Shimada and LC Guo and T Kitamura, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 234, 111260 (2022). (DOI: 10.1016/j.ijsolstr.2021.111260) (abstract)
Modeling percentages of cohesive and adhesive debonding in bitumen- aggregate interfaces using molecular dynamics approaches, PX Chen and X Luo and YM Gao and YQ Zhang, APPLIED SURFACE SCIENCE, 571, 151318 (2022). (DOI: 10.1016/j.apsusc.2021.151318) (abstract)
Strain Engineering for the Kapitza Resistance of the ZrO2/alpha-Al2O3 and YSZ/alpha-Al2O3 Interfaces, YX Xue and JW Jiang, ACTA MECHANICA SOLIDA SINICA, 35, 101-112 (2022). (DOI: 10.1007/s10338-021-00266-4) (abstract)
Shock-induced spallation in single-crystalline tantalum at elevated temperatures through molecular dynamics modeling, YT Wang and XG Zeng and X Yang and TL Xu, COMPUTATIONAL MATERIALS SCIENCE, 201, 110870 (2022). (DOI: 10.1016/j.commatsci.2021.110870) (abstract)
Development of a 2NN-MEAM potential for Ti-B system and studies of the temperature dependence of the nanohardness of TiB2, S Attarian and SP Xiao, COMPUTATIONAL MATERIALS SCIENCE, 201, 110875 (2022). (DOI: 10.1016/j.commatsci.2021.110875) (abstract)
Multiscale Concurrent Atomistic-Continuum (CAC) modeling of multicomponent alloys, KV Chu and A Diaz and YP Chen and T Zhu and DL McDowell, COMPUTATIONAL MATERIALS SCIENCE, 201, 110873 (2022). (DOI: 10.1016/j.commatsci.2021.110873) (abstract)
Molecular dynamics simulations of R32/R1234yf nanoscale boiling on a smooth substrate, XH Wu and Z Yang and YY Duan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 182, 121944 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.121944) (abstract)
Improving boiling heat transfer with hydrophilic/hydrophobic patterned flat surface: A molecular dynamics study, W Deng and S Ahmad and HQ Liu and JT Chen and JY Zhao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 182, 121974 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.121974) (abstract)
Kinetic Monte Carlo simulation of ZrO2 coating deposited by EB-PVD, J Gao and YH Jing and XD He and CZ Jiang and GP Song and YT Zheng and YL Bai, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 830-841 (2022). (DOI: 10.1111/jace.18098) (abstract)
Artificial neural network molecular mechanics of iron grain boundaries, Y Shiihara and R Kanazawa and D Matsunaka and I Lobzenko and T Tsuru and M Kohyama and H Mori, SCRIPTA MATERIALIA, 207, 114268 (2022). (DOI: 10.1016/j.scriptamat.2021.114268) (abstract)
Explosive boiling of argon nanofilms in the Wenzel or Cassie state on high-temperature nanopillar-arrayed surfaces, BX Zhang and X He and SL Wang and SF Zheng and YR Yang and XD Wang and DJ Lee, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 172, 107282 (2022). (DOI: 10.1016/j.ijthermalsci.2021.107282) (abstract)
Mesoscopic simulation of thermal conductivities of 3D carbon nanotubes, graphene and their epoxy resin based composites, XM Yang and FX Meng and XY Zhang and BY Cao and Y Fu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 172, 107273 (2022). (DOI: 10.1016/j.ijthermalsci.2021.107273) (abstract)
Simulation-based methodology to assess the lattice defects creation as energy storing process, R Ponciroli and P Shriwise and ZG Mei and N Stauff and A Petersen and P Romano, ANNALS OF NUCLEAR ENERGY, 165, 108691 (2022). (DOI: 10.1016/j.anucene.2021.108691) (abstract)
Investigation of the degree of local structural similarity between the parent-liquid and children-crystal states for a model soft matter system, VA Levashov and RE Ryltsev and NM Chtchelkatchev, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 585, 126387 (2022). (DOI: 10.1016/j.physa.2021.126387) (abstract)
Insight into molecular rearrangement of a sessile ionic nanodroplet with applied electric field, S Chatterjee and I Kumar and KC Ghanta and A Hens and G Biswas, CHEMICAL ENGINEERING SCIENCE, 247, 117083 (2022). (DOI: 10.1016/j.ces.2021.117083) (abstract)
Reactive molecular dynamics simulations of nickel-based heterometallic catalysts for hydrogen evolution in an alkaline KOH solution, ST Oyinbo and TC Jen, COMPUTATIONAL MATERIALS SCIENCE, 201, 110860 (2022). (DOI: 10.1016/j.commatsci.2021.110860) (abstract)
Implementing a neural network interatomic model with performance portability for emerging exascale architectures, S Desai and ST Reeve and JF Belak, COMPUTER PHYSICS COMMUNICATIONS, 270, 108156 (2022). (DOI: 10.1016/j.cpc.2021.108156) (abstract)
Molecular Dynamics-Based Tension Simulation of Plastic Deformation of 2D Nanotwinned Copper Under Uniaxial Stress Conditions: Evolution of Dislocations and Secondary Twinning, YM Qi and TW He and ML Feng, METALS AND MATERIALS INTERNATIONAL, 28, 1611-1619 (2022). (DOI: 10.1007/s12540-021-01041-3) (abstract)
On the reactive coagulation of incipient soot nanoparticles, DY Hou and L Pascazio and J Martin and YX Zhou and M Kraft and XQ You, JOURNAL OF AEROSOL SCIENCE, 159, 105866 (2022). (DOI: 10.1016/j.jaerosci.2021.105866) (abstract)
The divergence of nearby trajectories in soft-sphere DEM, WD Fullmer and R Porcu and J Musser and AS Almgren and I Srivastava, PARTICUOLOGY, 63, 1-8 (2022). (DOI: 10.1016/j.partic.2021.06.008) (abstract)
Phonon heat transport in two-dimensional phagraphene-graphene superlattice, O Farzadian and F Yousefi and C Spitas and KV Kostas, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 182, 121917 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.121917) (abstract)
Intragranular and Intergranular Crack Propagation in Nanocrystalline Ni Under Single-Cycle Mode I Loading, Y Feng and J Li and XH Yang, METALS AND MATERIALS INTERNATIONAL, 28, 1590-1598 (2022). (DOI: 10.1007/s12540-021-01037-z) (abstract)
Visual analysis of defect clustering in 3D irradiation damage simulation data, GQ Wu and DY Lin and HW Wang and LQ Liu, JOURNAL OF VISUALIZATION, 25, 31-45 (2022). (DOI: 10.1007/s12650-021-00769-9) (abstract)
Identification of hub genes in common cancers of women in India and targeting for the search of anticancer agent from Punica granatum phytoconstituent using interaction network analysis and virtual screening, A Mishra and V Mulpuru and N Mishra, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 40, 12683-12689 (2022). (DOI: 10.1080/07391102.2021.1975563) (abstract)
Interfacial resistance of gas transport through rigid and flexible zeolites, JS Song and L Liu and C Liu and XC Gao, SEPARATION AND PURIFICATION TECHNOLOGY, 278, 119529 (2022). (DOI: 10.1016/j.seppur.2021.119529) (abstract)
Mechanisms for kerogen wettability transition from water-wet to CO2-wet: Implications for CO2 sequestration, J Zhou and JJ Zhang and JP Yang and ZH Jin and KH Luo, CHEMICAL ENGINEERING JOURNAL, 428, 132020 (2022). (DOI: 10.1016/j.cej.2021.132020) (abstract)
Molecular-level insights into the structure stability of CH4-C2H6 hydrates, RY Zheng and XL Li and S Negahban, CHEMICAL ENGINEERING SCIENCE, 247, 117039 (2022). (DOI: 10.1016/j.ces.2021.117039) (abstract)
Atomic structure of grain boundaries in UO2 Bicrystals: A coupled high resolution transmission electron Microscopy/Atomistic simulation approach, E Bourasseau and C Onofri and A Ksibi and X Iltis and RC Belin and G Lapertot, SCRIPTA MATERIALIA, 206, 114191 (2022). (DOI: 10.1016/j.scriptamat.2021.114191) (abstract)
Molecular dynamics study on the effect of polymer physisorption on the thermal conductivity of cross-linked functionalized carbon nanotubes, S Ajori and S Haghighi and R Ansari, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 236, 3663-3671 (2022). (DOI: 10.1177/09544062211042405) (abstract)
Molecular dynamics simulation to explore the synergistic inhibition effect of kinetic and thermodynamic hydrate inhibitors, Z Li and Y Zhang and YM Shen and LW Cheng and B Liu and KL Yan and GJ Chen and TD Li, ENERGY, 238, 121697 (2022). (DOI: 10.1016/j.energy.2021.121697) (abstract)
Review: materials and modelling for organic photovoltaic devices, O Doat and BH Barboza and A Batagin-Neto and D Begue and RC Hiorns, POLYMER INTERNATIONAL, 71, 6-25 (2022). (DOI: 10.1002/pi.6280) (abstract)
Molecular dynamics simulation of atomic diffusion in friction stir spot welded Al to Cu joints, O Mypati and PP Kumar and P Iqbal and SK Pal and P Srirangam, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 29, 6053-6059 (2022). (DOI: 10.1080/15376494.2021.1972188) (abstract)
Thermal transport enhancement resolution for graphene/Si and graphene/ SiC interfaces, YQ Tang and Z Zhang and L Li and J Guo and P Yang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 171, 107231 (2022). (DOI: 10.1016/j.ijthermalsci.2021.107231) (abstract)
Physical Origin of Distinct Mechanical Properties of Polymer Tethered Graphene Nanosheets Reinforced Polymer Nanocomposites Revealed by Nonequilibrium Molecular Dynamics Simulations, X Zhang and JL Chen and TX Liu, MACROMOLECULAR THEORY AND SIMULATIONS, 31, 2100044 (2022). (DOI: 10.1002/mats.202100044) (abstract)
The impact of the thermostats on the non-equilibrium computer simulations of the interfacial thermal conductance, JD Olarte-Plata and F Bresme, MOLECULAR SIMULATION, 48, 87-98 (2022). (DOI: 10.1080/08927022.2021.1959033) (abstract)
How water wets and self-hydrophilizes nanopatterns of physisorbed hydrocarbons, D Diaz and O Nickel and N Moraga and RE Catalan and MJ Retamal and H Zelada and M Cisternas and R Meissner and P Huber and TP Corrales and UG Volkmann, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 606, 57-66 (2022). (DOI: 10.1016/j.jcis.2021.07.121) (abstract)
Molecular dynamics simulation study on nanofilm boiling of water with insoluble gas, LF Wu and YZ Tang and LX Ma and SY Feng and Y He, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 171, 107212 (2022). (DOI: 10.1016/j.ijthermalsci.2021.107212) (abstract)
UItra-low friction and edge-pinning effect in large-lattice-mismatch van der Waals heterostructures, MZ Liao and P Nicolini and LJ Du and JH Yuan and SP Wang and H Yu and J Tang and P Cheng and K Watanabe and T Taniguchi and L Gu and VEP Claerbout and A Silva and D Kramer and T Polcar and R Yang and DX Shi and GY Zhang, NATURE MATERIALS, 21, 47-+ (2022). (DOI: 10.1038/s41563-021-01058-4) (abstract)
Experimental and atomistic study of high speed collisions of gold nanoparticles with a gold substrate: Validation of interatomic potentials, A Plack and M Bierwirth and AP Weber and N Gunkelmann, JOURNAL OF AEROSOL SCIENCE, 159, 105846 (2022). (DOI: 10.1016/j.jaerosci.2021.105846) (abstract)
Deciphering van der Waals interaction between polypropylene and carbonated fly ash from experimental and molecular simulation, S Hwang and SH Jin and Y Kim and JS Seo and JI So and J Kim and Y Lee and SH Baeck and SE Shim and Y Qian, JOURNAL OF HAZARDOUS MATERIALS, 421, 126725 (2022). (DOI: 10.1016/j.jhazmat.2021.126725) (abstract)
Argon cluster-ion sputter yield: Molecular dynamics simulations on silicon and equation for estimating total sputter yield, PJ Cumpson and M Jaskiewicz and WK Kim, SURFACE AND INTERFACE ANALYSIS, 54, 341-348 (2022). (DOI: 10.1002/sia.6996) (abstract)
Design criterion regarding the edge waviness and sharpness for micro diamond cutting tool, HZ Liu and WJ Zong, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 299, 117300 (2022). (DOI: 10.1016/j.jmatprotec.2021.117300) (abstract)
Strengthening boron carbide by doping Si into grain boundaries, YD Shen and MY Yang and WA Goddard and Q An, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 2978-2989 (2022). (DOI: 10.1111/jace.18028) (abstract)
The importance of reference frame for pressure at the liquid-vapour interface, ER Smith, MOLECULAR SIMULATION, 48, 57-72 (2022). (DOI: 10.1080/08927022.2021.1953697) (abstract)
Tribological Behavior of Poly(tetrafluoroethylene) (PTFE) and Its Composites Reinforced by Carbon Nanotubes and Graphene Sheets: Molecular Dynamics Simulation, Q Xu and J Zhang and YZ Hu and TB Ma, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 16, 2100298 (2022). (DOI: 10.1002/pssr.202100298) (abstract)
Sintering mechanism of calcium oxide/calcium carbonate during thermochemical heat storage process, XK Tian and SC Lin and J Yan and CY Zhao, CHEMICAL ENGINEERING JOURNAL, 428, 131229 (2022). (DOI: 10.1016/j.cej.2021.131229) (abstract)
Investigation of the adhesive contact between a diamond indenter and single-Crystal copper substrate at low temperatures, QY Lin and YH Zhang and T Yue and SK Wan and J Hong, JOURNAL OF ADHESION, 98, 2078-2093 (2022). (DOI: 10.1080/00218464.2021.1952871) (abstract)
Capacitance and Structure of Electric Double Layers: Comparing Brownian Dynamics and Classical Density Functional Theory, P Cats and RS Sitlapersad and WK den Otter and AR Thornton and R van Roij, JOURNAL OF SOLUTION CHEMISTRY, 51, 296-319 (2022). (DOI: 10.1007/s10953-021-01090-7) (abstract)
Modelling aggregates of cetyltrimethylammonium bromide on gold surfaces using dissipative particle dynamics simulations, YW Liu and JC Wei and D Frenkel and A Widmer-Cooper, MOLECULAR SIMULATION, 48, 872-881 (2022). (DOI: 10.1080/08927022.2021.1948546) (abstract)
A computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-property relationship, QL Liu and YK Jiang and L Zhang and J Du, FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING, 16, 152-167 (2022). (DOI: 10.1007/s11705-021-2060-z) (abstract)
Experimentally validated atomistic simulation of the effect of relevant grinding parameters on work piece topography, internal stresses, and microstructure, SJ Eder and PG Grutzmacher and T Spenger and H Heckes and H Rojacz and A Nevosad and F Haas, FRICTION, 10, 608-629 (2022). (DOI: 10.1007/s40544-021-0523-3) (abstract)
Comparative analysis of porosity coarse-graining techniques for discrete element simulations of dense particulate systems, M Kalderon and E Smith and C O'Sullivan, COMPUTATIONAL PARTICLE MECHANICS, 9, 199-219 (2022). (DOI: 10.1007/s40571-021-00402-4) (abstract)
The shape of two-dimensional and three-dimensional drops on flat and curved hydrophilic substrates: variational, numerical and molecular dynamics simulation investigations, M Foroutan and MT Rad and A Boudaghi and H Ataeizadeh, JOURNAL OF THE IRANIAN CHEMICAL SOCIETY, 19, 423-433 (2022). (DOI: 10.1007/s13738-021-02309-6) (abstract)
Environmentally Benign Blue Emissive Films from Host-Dopant Interaction of PLA-Bischalcone Combination with High UV Endurance, AJ Pai and BK Sarojini and KR Harshitha and A Soldera, JOURNAL OF POLYMERS AND THE ENVIRONMENT, 30, 373-384 (2022). (DOI: 10.1007/s10924-021-02196-1) (abstract)
Determination of clay-water contact angle via molecular dynamics and deep-learning enhanced methods, XY Song and Z Zhang, ACTA GEOTECHNICA, 17, 511-525 (2022). (DOI: 10.1007/s11440-021-01238-1) (abstract)
Inhibiting manganese (II) from catalyzing electrolyte decomposition in lithium-ion batteries, XH Luo and LD Xing and J Vatamanu and JW Chen and JK Chen and MZ Liu and C Wang and K Xu and WS Li, JOURNAL OF ENERGY CHEMISTRY, 65, 1-8 (2022). (DOI: 10.1016/j.jechem.2021.05.022) (abstract)
Mechanism of crack evolution in nano-indentation of single crystal silicon by atomistic simulations and theoretical analysis, YQ Zhou and HF Dai and P Li, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 236, 997-1008 (2022). (DOI: 10.1177/09544062211006442) (abstract)
Size-dependent melting phenomena in silver metal nanoclusters using molecular dynamics simulations, MP Samantaray and SS Sarangi, INDIAN JOURNAL OF PHYSICS, 96, 2285-2292 (2022). (DOI: 10.1007/s12648-021-02144-8) (abstract)
Multifunctional strain-controlled graphdiyne membrane for gas separation: a theoretical study, X Zheng and B Liu and GJ Chen, MOLECULAR SIMULATION, 48, 866-871 (2022). (DOI: 10.1080/08927022.2021.1926456) (abstract)
Melting line and thermodynamic properties of a supeionic compound SrCl2 by molecular dynamics simulation, YD Fomin, PHYSICS AND CHEMISTRY OF LIQUIDS, 60, 59-67 (2022). (DOI: 10.1080/00319104.2021.1916934) (abstract)
Molecular dynamics simulation of enhanced interfacial cohesive behavior of Ni-coated MWCNT/Mg composites, X Zhou and GL Jiang and SY Song and JL Li and LM Liu, COMPOSITE INTERFACES, 29, 97-110 (2022). (DOI: 10.1080/09276440.2021.1898255) (abstract)
A thermomechanical comparative study on carbon and boron nitride nanotube-reinforced polymer composites, S Yang, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 29, 3556-3569 (2022). (DOI: 10.1080/15376494.2021.1905916) (abstract)
An assessment of SPH simulations of sudden expansion/contraction 3-D channel flows, F Sofos and E Chatzoglou and A Liakopoulos, COMPUTATIONAL PARTICLE MECHANICS, 9, 101-115 (2022). (DOI: 10.1007/s40571-021-00396-z) (abstract)
On the theoretical and molecular dynamic methods for natural frequencies of multilayer graphene nanosheets incorporating nonlocality and interlayer shear effects, M Nikfar and E Taati and M Asghari, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 29, 2873-2883 (2022). (DOI: 10.1080/15376494.2021.1880675) (abstract)
Oscillating friction of nanoscale capillary bridge, S Wu and YQ He and QS Zheng and M Ma, FRICTION, 10, 200-208 (2022). (DOI: 10.1007/s40544-020-0396-x) (abstract)
Probing adhesive interactions of self-assembled monolayers of Biphenyldithiol on Au(111): molecular dynamics simulation of force- distance measurements in atomic force microscopy, TE Dirama, SOFT MATERIALS, 20, 269-277 (2022). (DOI: 10.1080/1539445X.2020.1857770) (abstract)
Numerical modeling of low-temperature and low-pressure sintering of silver microparticles based on surface and grain boundary diffusion mechanisms, XD Wang and L Benabou, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 29, 1601-1613 (2022). (DOI: 10.1080/15376494.2020.1831659) (abstract)
Study the effect of Ag nanoparticles on the kinetics of CO2 hydrate growth by molecular dynamics simulation, M. H. Mahmoodi, M. Manteghian, P. Naeiji, Journal of Molecular Liquids, 343, 117668 (2021). (DOI: 10.1016/j.molliq.2021.117668) (abstract)
Shape Analysis of Energy Polydisperse Polymers, TV Singh and LS Shagolsem, MACROMOLECULAR SYMPOSIA, 399, 2100002 (2021). (DOI: 10.1002/masy.202100002) (abstract)
Static and Dynamics of Concentrated Colloidal System Close to the Freezing Transition: Effect of Varying Particle Softness, J Samukcham and LS Shagolsem, MACROMOLECULAR SYMPOSIA, 399, 2100038 (2021). (DOI: 10.1002/masy.202100038) (abstract)
Molecular Dynamics Simulations of 2d Size-Polydisperse Fluid Close to the Freezing Transition, J Pame and LS Shagolsem, MACROMOLECULAR SYMPOSIA, 399, 2100037 (2021). (DOI: 10.1002/masy.202100037) (abstract)
Understanding the Effects of DRAM Correctable Error Logging at Scale, KB Ferreira and S Levy and V Kuhns and N DeBardeleben and S Blanchard, 2021 IEEE INTERNATIONAL CONFERENCE ON CLUSTER COMPUTING (CLUSTER 2021), 421-432 (2021). (DOI: 10.1109/Cluster48925.2021.00060) (abstract)
Correlation between entropy and glass-forming ability of Cu-Zr and Cu- Zr-Al alloys, KM Patel and I Malek and CM Shah and NK Lad and A Pratap, MATERIALS TODAY-PROCEEDINGS, 47, 587-591 (2021). (DOI: 10.1016/j.matpr.2020.11.160) (abstract)
Effect of Al addition on structure and dynamics of Zr-Cu-Al glass- forming alloy, KN Lad and KG Soni, MATERIALS TODAY-PROCEEDINGS, 47, 546-550 (2021). (DOI: 10.1016/j.matpr.2020.10.633) (abstract)
Multiscale Modeling on the Enhanced Heat Transfer Behavior of Thermal Interface Materials Based on Graphene, Y Wang, IEEE 71ST ELECTRONIC COMPONENTS AND TECHNOLOGY CONFERENCE (ECTC 2021), 2171-2177 (2021). (DOI: 10.1109/ECTC32696.2021.00341) (abstract)
RMACXX: An Efficient High-Level C plus plus Interface over MPI-3 RMA, S Ghosh and YF Guo and P Balaji and AH Gebremedhin, 21ST IEEE/ACM INTERNATIONAL SYMPOSIUM ON CLUSTER, CLOUD AND INTERNET COMPUTING (CCGRID 2021), 143-155 (2021). (DOI: 10.1109/CCGrid51090.2021.00024) (abstract)
The Origins of Void formation in Sputtered CdSe, R Greenhalgh and P Hatton and V Kornienko and A Abbas and P Goddard and R Smith and J Bowers and JM Walls, 2021 IEEE 48TH PHOTOVOLTAIC SPECIALISTS CONFERENCE (PVSC), 886-889 (2021). (DOI: 10.1109/PVSC43889.2021.9519113) (abstract)
Insights into the Mechanical Properties of SnAgCu Based Solder Materials Including Void Effects: An Atomistic Study, M Motalab and MF Jamil and MSA Jony and P Bose and JC Suhling, PROCEEDINGS OF THE TWENTIETH INTERSOCIETY CONFERENCE ON THERMAL AND THERMOMECHANICAL PHENOMENA IN ELECTRONIC SYSTEMS (ITHERM 2021), 1250-1256 (2021). (DOI: 10.1109/ITherm51669.2021.9503169) (abstract)
Investigation of the Thermal Conductivity of Materials in 2D/3D Heterostructures, O Kaya and N Donmezer, 2021 IEEE 21ST INTERNATIONAL CONFERENCE ON NANOTECHNOLOGY (IEEE NANO 2021), 374-377 (2021). (DOI: 10.1109/NANO51122.2021.9514284) (abstract)
Molecular dynamics simulation study on thermodynamical properties of Cu and Ni nanocluster, MP Samantaray and SS Sarangi, MATERIALS TODAY- PROCEEDINGS, 46, 10861 (2021). (DOI: 10.1016/j.matpr.2021.01.808) (abstract)
Adaptive Spatially Aware I/O for Multiresolution Particle Data Layouts, W Usher and X Huang and S Petruzza and S Kumar and SR Slattery and ST Reeve and F Wang and CR Johnson and V Pascucci, 2021 IEEE 35TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM (IPDPS), 547-556 (2021). (DOI: 10.1109/IPDPS49936.2021.00063) (abstract)
Covirt: Lightweight Fault Isolation and Resource Protection for Co- Kernels, N Gordon and JR Lange, 2021 IEEE 35TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM (IPDPS), 310-319 (2021). (DOI: 10.1109/IPDPS49936.2021.00039) (abstract)
Atomic study on the deform mechanism of CuTa/Cu and CuTa/Ta nanolaminates, X Wang and MJ Wang and M Liu and Y Liu and WD Wang, 2021 IEEE 16TH INTERNATIONAL CONFERENCE ON NANO/MICRO ENGINEERED AND MOLECULAR SYSTEMS (NEMS), 498-502 (2021). (DOI: 10.1109/NEMS51815.2021.9451439) (abstract)
Molecular-dynamics modeling of hydrogen-bond vibrational modes, CA Roberts and MR Papantonakis and RA McGill and CA Kendziora and R Furstenberg and Y Kim and A Shabaev and SG Lambrakos, INFRARED TECHNOLOGY AND APPLICATIONS XLVII, 11741, 117411T (2021). (DOI: 10.1117/12.2587533) (abstract)
Molecular dynamics simulation study on viscosity of silver nanoparticle printing ink, S Li and L Gao and H Liu, 2020 ASIA CONFERENCE ON GEOLOGICAL RESEARCH AND ENVIRONMENTAL TECHNOLOGY, 632, 052033 (2021). (DOI: 10.1088/1755-1315/632/5/052033) (abstract)
Effect of ion size disparity on the thermal hysteresis of ionic liquids, SS Urikhinbam and LS Shagolsem, MATERIALS TODAY-PROCEEDINGS, 46, 7044-7048 (2021). (DOI: 10.1016/j.matpr.2021.07.139) (abstract)
Molecular Dynamics study on size dependencies of melting dynamics in Gold thin film, R Fahdiran and I Sugihartono and E Handoko and E Budi and AB Susila and TB Prayitno and S Sunaryo, 5TH ANNUAL APPLIED SCIENCE AND ENGINEERING CONFERENCE (AASEC 2020), 1098, 062062 (2021). (DOI: 10.1088/1757-899X/1098/6/062062) (abstract)
Atomistic Modelling of Functionally Graded Cu-Ni Alloy and its Implication on the Mechanical Properties of Nanowires, MSH Thakur and M Islam and NJ Monisha and P Bose and MAM Munshi and TH Pial, PROCEEDINGS OF THE 13TH INTERNATIONAL CONFERENCE ON MECHANICAL ENGINEERING (ICME2019), 2324, 030018 (2021). (DOI: 10.1063/5.0037478) (abstract)
Atomistic Investigation of the Grain Boundary Effect on Fracture Mechanisms in BCC Fe Bamboolike Polycrystal Nanowire, MM Rahman and AKM Ashikuzzaman and R Saha, PROCEEDINGS OF THE 13TH INTERNATIONAL CONFERENCE ON MECHANICAL ENGINEERING (ICME2019), 2324, 030021 (2021). (DOI: 10.1063/5.0037716) (abstract)
An investigation on thermal stability of single wall carbon nanotubes (SWCNTs) by molecular dynamics simulations, SK Sinha and D Kumar and A Patnaik, MATERIALS TODAY-PROCEEDINGS, 44, 4940-4944 (2021). (DOI: 10.1016/j.matpr.2020.11.1026) (abstract)
Stress-strain behaviour of graphene reinforced aluminum nanocomposite under compressive loading using molecular dynamics, AK Srivastava and VK Pathak and R Singh and MK Dikshit, MATERIALS TODAY-PROCEEDINGS, 44, 4521-4525 (2021). (DOI: 10.1016/j.matpr.2020.10.803) (abstract)
Atomistic simulation of the preheating treatment and crystal orientation influences in the hardness of cold gas dynamic sprayed nickel coating unto the copper substrate, ST Oyinbo and TC Jen and PO Oviroh, MATERIALS TODAY-PROCEEDINGS, 44, 2173-2178 (2021). (DOI: 10.1016/j.matpr.2020.12.281) (abstract)
Core-structure and lattice friction of twinning dislocation in platinum, SSR Pulagam and S Kumari and A Dutta, MATERIALS TODAY- PROCEEDINGS, 44, 2968-2971 (2021). (DOI: 10.1016/j.matpr.2021.02.121) (abstract)
Effect of composition on the stacking fault energy of copper-nickel alloys using molecular dynamics simulations, RD Janani and SA Salman and KP Priyadharshini and V Karthik, MATERIALS TODAY-PROCEEDINGS, 39, 1796-1800 (2021). (DOI: 10.1016/j.matpr.2020.07.737) (abstract)
Atomistic modelling of carbon nanotube networks and analysis of inter filler distance, RA Kumar and S Sruthi and A Kiruthika and V Karthik, MATERIALS TODAY-PROCEEDINGS, 39, 1791-1795 (2021). (DOI: 10.1016/j.matpr.2020.07.735) (abstract)
Influence of orientation and temperature on the mechanical properties and deformation behavior of nickel nanowire under bending: A large scale molecular dynamics simulation, KC Katakam and N Yedla, MATERIALS TODAY- PROCEEDINGS, 39, 1727-1732 (2021). (DOI: 10.1016/j.matpr.2020.06.302) (abstract)
Study on Young's modulus of metallic nanowires using classical molecular dynamics simulations, SS Sarangi, MATERIALS TODAY- PROCEEDINGS, 41, 413-415 (2021). (DOI: 10.1016/j.matpr.2020.09.800) (abstract)
Cage Length Controls the Nonmonotonic Dynamics of Active Glassy Matter, VE Debets and XM de Wit and LMC Janssen, PHYSICAL REVIEW LETTERS, 127, 278002 (2021). (DOI: 10.1103/PhysRevLett.127.278002) (abstract)
Explaining the Sensitivity of Polymer Segmental Relaxation to Additive Size Based on the Localization Model, TQ McKenzie-Smith and JF Douglas and FW Starr, PHYSICAL REVIEW LETTERS, 127, 277802 (2021). (DOI: 10.1103/PhysRevLett.127.277802) (abstract)
Nanoconfined Fluids: Uniqueness of Water Compared to Other Liquids, F Leoni and C Calero and G Franzese, ACS NANO, 15, 19864-19876 (2021). (DOI: 10.1021/acsnano.1c07381) (abstract)
Atomistic simulations of deformation mechanism of fcc/bcc dual-phase high-entropy alloy multilayers, B Ding and HY Song and MR An and MX Xiao and YL Li, JOURNAL OF APPLIED PHYSICS, 130, 244301 (2021). (DOI: 10.1063/5.0070470) (abstract)
Data-efficient iterative training of Gaussian approximation potentials: Application to surface structure determination of rutile IrO2 and RuO2, J Timmermann and YHY Lee and CG Staacke and JT Margraf and C Scheurer and K Reuter, JOURNAL OF CHEMICAL PHYSICS, 155, 244107 (2021). (DOI: 10.1063/5.0071249) (abstract)
Tensile Performance of Polymer Nanocomposites with Randomly Dispersed Carbon Nanothreads, CK Li and HQ Wei and HF Zhan and JS Bai and LZ Kou and YT Gu, MACROMOLECULES, 54, 11486-11496 (2021). (DOI: 10.1021/acs.macromol.1c01711) (abstract)
Tuning the Dielectric Response of Water in Nanoconfinement through Surface Wettability, E Papadopoulou and J Zavadlav and R Podgornik and M Praprotnik and P Koumoutsakos, ACS NANO, 15, 20311-20318 (2021). (DOI: 10.1021/acsnano.1c08512) (abstract)
Holey Substrate-Directed Strain Patterning in Bilayer MoS2, YC Zhang and MK Choi and G Haugstad and EB Tadmor and DJ Flannigan, ACS NANO, 15, 20253-20260 (2021). (DOI: 10.1021/acsnano.1c08348) (abstract)
Thermoresponsive Supramolecular Assemblies from Dendronized Amphiphiles To Form Fluorescent Spheres with Tunable Chirality, YJ Liu and YX Cao and XC Zhang and YD Lin and W Li and B Demir and DJ Searles and AK Whittaker and A Zhang, ACS NANO, 15, 20067-20078 (2021). (DOI: 10.1021/acsnano.1c07764) (abstract)
Engineering Thermal Transport across Layered Graphene-MoS2 Superlattices, A Sood and C Sievers and YC Shin and V Chen and SD Chen and KKH Smithe and S Chatterjee and D Donadio and KE Goodson and E Pop, ACS NANO, 15, 19503-19512 (2021). (DOI: 10.1021/acsnano.1c06299) (abstract)
Isochronal superpositioning of the caged dynamics, the alpha, and the Johari-Goldstein beta relaxations in metallic glasses, NN Ren and PF Guan and KL Ngai, JOURNAL OF CHEMICAL PHYSICS, 155, 244502 (2021). (DOI: 10.1063/5.0072527) (abstract)
Insights into lithium manganese oxide-water interfaces using machine learning potentials, M Eckhoff and J Behler, JOURNAL OF CHEMICAL PHYSICS, 155, 244703 (2021). (DOI: 10.1063/5.0073449) (abstract)
Estimate for thermal diffusivity in highly irradiated tungsten using molecular dynamics simulation, DR Mason and A Reza and F Granberg and F Hofmann, PHYSICAL REVIEW MATERIALS, 5, 125407 (2021). (DOI: 10.1103/PhysRevMaterials.5.125407) (abstract)
Revisiting phonon transport in perovskite SrTiO3: Anharmonic phonon renormalization and four-phonon scattering, Q Wang and ZZ Zeng and Y Chen, PHYSICAL REVIEW B, 104, 235205 (2021). (DOI: 10.1103/PhysRevB.104.235205) (abstract)
Passive Low-Energy Nuclear-Recoil Detection with Color Centers, BK Cogswell and A Goel and P Huber, PHYSICAL REVIEW APPLIED, 16, 064060 (2021). (DOI: 10.1103/PhysRevApplied.16.064060) (abstract)
Fine-Tuning the Polarizable CL&Pol Force Field for the Deep Eutectic Solvent Ethaline, RM de Souza and M Karttunen and MCC Ribeiro, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 5938-5947 (2021). (DOI: 10.1021/acs.jcim.1c01181) (abstract)
An in situ ambient and cryogenic transmission electron microscopy study of the effects of temperature on dislocation behavior in CrCoNi-based high-entropy alloys with low stacking-fault energy, Y Fang and YJ Chen and B Chen and SZ Li and B Gludovatz and ES Park and G Sheng and RO Ritchie and Q Yu, APPLIED PHYSICS LETTERS, 119, 261903 (2021). (DOI: 10.1063/5.0069086) (abstract)
Mechanical response to axial strain in WS2 nanotubes, S Mejia-Rosales and SA Sandoval-Salazar and A Soria-Sanchez and JD Vazquez-Palafox, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 31, 898-903 (2021). (DOI: 10.1016/j.pnsc.2021.11.004) (abstract)
Recent Developments in Data-Assisted Modeling of Flexible Proteins, C Czaplewski and Z Gong and EA Lubecka and K Xue and C Tang and A Liwo, FRONTIERS IN MOLECULAR BIOSCIENCES, 8, 765562 (2021). (DOI: 10.3389/fmolb.2021.765562) (abstract)
Cluster Model Simulations of Metal-Doped Amorphous Silicates for Heterogeneous Catalysis, M Caricato, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 27509-27519 (2021). (DOI: 10.1021/acs.jpcc.1c07524) (abstract)
Assessment of Local Observation of Atomic Ordering in Alloys via the Radial Distribution Function: A Computational and Experimental Approach, AD Greenhalgh and LD Sanjeewa and P Luszczek and V Maroulas and O Rios and DJ Keffer, FRONTIERS IN MATERIALS, 8, 797418 (2021). (DOI: 10.3389/fmats.2021.797418) (abstract)
Shear Is Not Always Simple: Rate-Dependent Effects of Flow Type on Granular Rheology, JT Clemmer and I Srivastava and GS Grest and JB Lechman, PHYSICAL REVIEW LETTERS, 127, 268003 (2021). (DOI: 10.1103/PhysRevLett.127.268003) (abstract)
Hydrogen induced cracking in metallic glasses, Y Song and Y Teng and ZD Sha, JOURNAL OF APPLIED PHYSICS, 130, 235101 (2021). (DOI: 10.1063/5.0076307) (abstract)
Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations, HK Dong and P Hirvonen and ZY Fan and P Qian and YJ Su and T Ala-Nissila, JOURNAL OF APPLIED PHYSICS, 130, 235102 (2021). (DOI: 10.1063/5.0069134) (abstract)
Impact of surface nanostructure and wettability on interfacial ice physics, VM Nikiforidis and S Datta and MK Borg and R Pillai, JOURNAL OF CHEMICAL PHYSICS, 155, 234307 (2021). (DOI: 10.1063/5.0069896) (abstract)
Thermal boundary conductance across Co/Cu interfaces with spin-lattice interactions, YJ Ge and YG Zhou and TS Fisher, JOURNAL OF APPLIED PHYSICS, 130, 235108 (2021). (DOI: 10.1063/5.0069358) (abstract)
Microstructural impacts on ionic conductivity of oxide solid electrolytes from a combined atomistic-mesoscale approach, TW Heo and A Grieder and B Wang and M Wood and T Hsu and SA Akhade and LW Wan and LQ Chen and N Adelstein and BC Wood, NPJ COMPUTATIONAL MATERIALS, 7, 214 (2021). (DOI: 10.1038/s41524-021-00681-8) (abstract)
Three-dimensional loop extrusion, A Bonato and D Michieletto, BIOPHYSICAL JOURNAL, 120, 5544-5552 (2021). (DOI: 10.1016/j.bpj.2021.11.015) (abstract)
Decoupling between Shockley partials and stacking faults strengthens multiprincipal element alloys, ZR Pei and SY Zhang and YK Lei and F Zhang and MW Chen, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2114167118 (2021). (DOI: 10.1073/pnas.2114167118) (abstract)
Free Energy Trajectory for Escape of a Single Chain from a Diblock Copolymer Micelle, SC Seeger and KD Dorfman and TP Lodge, ACS MACRO LETTERS, 10, 1570-1575 (2021). (DOI: 10.1021/acsmacrolett.1c00508) (abstract)
Shear Banding in Entangled Polymers: Stress Plateau, Banding Location, and Lever Rule, YJ Ruan and YY Lu and LJ An and ZG Wang, ACS MACRO LETTERS, 10, 1517-1523 (2021). (DOI: 10.1021/acsmacrolett.1c00518) (abstract)
Water Adsorption Control by Surface Nanostructures on Graphene-Related Materials by Grand Canonical Monte Carlo Simulations, H Takamatsu and T Ohba, LANGMUIR, 37, 14646-14656 (2021). (DOI: 10.1021/acs.langmuir.1c02372) (abstract)
Catalytic activity, thermal stability and structural evolution of PdCu single-atom alloy catalysts: the effects of size and morphology, Q Liu and XX Wang and L Li and KK Song and YZ Wang and P Qian, RSC ADVANCES, 12, 62-71 (2021). (DOI: 10.1039/d1ra07581k) (abstract)
Phase Transition toward a Thermodynamically Less Stable Phase: Cross- Nucleation due to Thin Film Growth of a Benzothieno-benzothiophene Derivative, S Hofer and A Hofer and J Simbrunner and M Ramsey and M Sterrer and A Sanzone and L Beverina and Y Geerts and R Resel, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 28039-28047 (2021). (DOI: 10.1021/acs.jpcc.1c06610) (abstract)
Incorporating Flexibility Effects into Metal-Organic Framework Adsorption Simulations Using Different Models, ZZ Yu and DM Anstine and SE Boulfelfel and CK Gu and CM Colina and DS Sholl, ACS APPLIED MATERIALS & INTERFACES, 13, 61305-61315 (2021). (DOI: 10.1021/acsami.1c20583) (abstract)
Revealing Pressure Effects in the Anisotropic Combustion of Aluminum Nanoparticles, XY Chang and QZ Chu and DP Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 28100-28107 (2021). (DOI: 10.1021/acs.jpcc.1c08247) (abstract)
Microstructure of the fluid particles around the rigid body at the shear-thickening state toward understanding of the fluid mechanics, R Jono and S Tejima and J Fujita, SCIENTIFIC REPORTS, 11, 24204 (2021). (DOI: 10.1038/s41598-021-03714-w) (abstract)
Generalized mode-coupling theory for mixtures of Brownian particles, VE Debets and CJ Luo and S Ciarella and LMC Janssen, PHYSICAL REVIEW E, 104, 065302 (2021). (DOI: 10.1103/PhysRevE.104.065302) (abstract)
Specialising neural network potentials for accurate properties and application to the mechanical response of titanium, TQ Wen and R Wang and LY Zhu and LF Zhang and H Wang and DJ Srolovitz and ZX Wu, NPJ COMPUTATIONAL MATERIALS, 7, 206 (2021). (DOI: 10.1038/s41524-021-00661-y) (abstract)
Mechanochemistry of phosphate esters confined between sliding iron surfaces, CA Latorre and JE Remias and JD Moore and HA Spikes and D Dini and JP Ewen, COMMUNICATIONS CHEMISTRY, 4, 178 (2021). (DOI: 10.1038/s42004-021-00615-x) (abstract)
Universal Two-Component Dynamics in Supercritical Fluids, PH Sun and JB Hastings and D Ishikawa and AQR Baron and G Monaco, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 13494-13501 (2021). (DOI: 10.1021/acs.jpcb.1c07900) (abstract)
Leaching and Reactivity at the Sodium Aluminosilicate Glass-Water Interface: Insights from a ReaxFF Molecular Dynamics, H Jabraoui and S Gin and T Charpentier and R Pollet and JM Delaye, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 27170-27184 (2021). (DOI: 10.1021/acs.jpcc.1c07266) (abstract)
Insights from Computational Studies on the Anisotropic Volume Change of LixNiO2 at High States of Charge (x < 0.25), JC Garcia and J Gabriel and NH Paulson and J Low and M Stan and H Iddir, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 27130-27139 (2021). (DOI: 10.1021/acs.jpcc.1c08022) (abstract)
Twinning mechanism asymmetry in body-centered cubic tantalum under 001 uniaxial compression/tension, GB Wei and HX Xie and FX Yin and GH Lu, PHYSICAL REVIEW MATERIALS, 5, 123604 (2021). (DOI: 10.1103/PhysRevMaterials.5.123604) (abstract)
Irradiation-Induced Defects and Their Effects on the Electronic Structures in T-Carbon, Y Cao and C Zhang and Y Liu and BS Li and ZG Yu and YW Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 28067-28074 (2021). (DOI: 10.1021/acs.jpcc.1c07861) (abstract)
Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening, S Majumdar and SM Moosavi and KM Jablonka and D Ongari and B Smit, ACS APPLIED MATERIALS & INTERFACES, 13, 61004-61014 (2021). (DOI: 10.1021/acsami.1c16220) (abstract)
Thermal Conductivity of Graphitic Carbon Nitride Nanotubes: A Molecular Dynamics Study, H Guo and CQ Huo and L Yang and SW Lin, ADVANCES IN CONDENSED MATTER PHYSICS, 2021, 7188175 (2021). (DOI: 10.1155/2021/7188175) (abstract)
Nonuniformity of Transport Coefficients in Ultrathin Nanoscale Membranes and Nanomaterials, CC Zuluaga-Bedoya and RC Dutta and SK Bhatia, ACS APPLIED MATERIALS & INTERFACES, 13, 59546-59559 (2021). (DOI: 10.1021/acsami.1c18659) (abstract)
Atomic structure evolutions and mechanisms of the crystallization pathway of liquid Al during rapid cooling, LL Zhou and JM Pan and L Lang and ZA Tian and YF Mo and KJ Dong, RSC ADVANCES, 11, 39829-39837 (2021). (DOI: 10.1039/d1ra06777j) (abstract)
Is the water/Pt(111) interface ordered at room temperature?, AEG Mikkelsen and J Schiotz and T Vegge and KW Jacobsen, JOURNAL OF CHEMICAL PHYSICS, 155, 224701 (2021). (DOI: 10.1063/5.0077580) (abstract)
Width and Clustering of Ion-Conducting Channels in Fuel Cell Membranes Are Insensitive to the Length of Ion Tethers, A Barnett and JB Lu and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 27693-27702 (2021). (DOI: 10.1021/acs.jpcc.1c09097) (abstract)
Relative Chain Flexibility Determines the Spatial Arrangement and the Diffusion of a Single Ring Chain in Linear Chain Films, JH Choi and T Kwon and BJ Sung, MACROMOLECULES, 54, 11008-11018 (2021). (DOI: 10.1021/acs.macromol.1c01937) (abstract)
Polymer Adhesion: Seeking New Solutions for an Old Problem, G Raos and B Zappone, MACROMOLECULES, 54, 10617-10644 (2021). (DOI: 10.1021/acs.macromol.1c01182) (abstract)
Curvature-Mediated Pair Interactions of Soft Nanoparticles Adhered to a Cell Membrane, TW Chen and YH Zhang and XJ Li and CX Li and T Lu and SY Xiao and HJ Liang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 7850-7861 (2021). (DOI: 10.1021/acs.jctc.1c00897) (abstract)
Heat transport in liquid water from first-principles and deep neural network simulations, D Tisi and LF Zhang and R Bertossa and H Wang and R Car and S Baroni, PHYSICAL REVIEW B, 104, 224202 (2021). (DOI: 10.1103/PhysRevB.104.224202) (abstract)
Theory of magnon diffuse scattering in scanning transmission electron microscopy, K Lyon and A Bergman and P Zeiger and D Kepaptsoglou and QM Ramasse and JC Idrobo and J Rusz, PHYSICAL REVIEW B, 104, 214418 (2021). (DOI: 10.1103/PhysRevB.104.214418) (abstract)
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Subnano-sized silicon anode via crystal growth inhibition mechanism and its application in a prototype battery pack, J Sung and N Kim and J Ma and JH Lee and SH Joo and T Lee and S Chae and M Yoon and Y Lee and J Hwang and SK Kwak and J Cho, NATURE ENERGY, 6, 1164-1175 (2021). (DOI: 10.1038/s41560-021-00945-z) (abstract)
Magnetically Collected Platinum/Nickel Alloy Nanoparticles as Catalysts for Hydrogen Evolution, S Ekeroth and J Ekspong and DK Perivoliotis and S Sharma and R Boyd and N Brenning and E Gracia-Espino and L Edman and U Helmersson and T Wagberg, ACS APPLIED NANO MATERIALS, 4, 12957-12965 (2021). (DOI: 10.1021/acsanm.1c01676) (abstract)
Stress-Dependent Chemo-Mechanical Performance of Amorphous Si Anodes for Li-Ion Batteries upon Lithiation, MC Wang and H Ye and CX Zhai and G Yang, ACS APPLIED ENERGY MATERIALS, 4, 14718-14726 (2021). (DOI: 10.1021/acsaem.1c03394) (abstract)
Pore Size Dependence of Permeability in Bicontinuous Nanoporous Media, C Liu and PS Branicio, LANGMUIR, 37, 14866-14877 (2021). (DOI: 10.1021/acs.langmuir.1c02615) (abstract)
Finding defects in disorder: Strain-dependent structural fingerprint of plasticity in granular materials, SQ Xiao and H Liu and ENG Bao and EMY Li and CRLE Yang and YQ Tang and J Zhou and M Bauchy, APPLIED PHYSICS LETTERS, 119, 241904 (2021). (DOI: 10.1063/5.0068508) (abstract)
Temperature-dependent thermal transport of single molecular junctions from semiclassical Langevin molecular dynamics, G Li and BZ Hu and N Yang and JT Lu, PHYSICAL REVIEW B, 104, 245413 (2021). (DOI: 10.1103/PhysRevB.104.245413) (abstract)
Plastic deformation and strengthening mechanism of FCC/HCP nano- laminated dual-phase CoCrFeMnNi high entropy alloy, C Huang and Y Yao and XH Peng and SH Chen, NANOTECHNOLOGY, 32, 505724 (2021). (DOI: 10.1088/1361-6528/ac2980) (abstract)
Annealing of aluminum nanoparticle and the formation of ethanol-ether binary coating layer on aluminum nanoparticle surface: A molecular dynamic study, RC Sun and PH Sui and PA Liu and L Wang and H Qi and T Yan, MODERN PHYSICS LETTERS B, 35, 2150518 (2021). (DOI: 10.1142/S0217984921505187) (abstract)
Modeling charge transport in gold nanogranular films, M Lopez-Suarez and C Melis and L Colombo and W Tarantino, PHYSICAL REVIEW MATERIALS, 5, 126001 (2021). (DOI: 10.1103/PhysRevMaterials.5.126001) (abstract)
Mild fluctuations in ferroelastic domain switching, Y Yang and LB Zhang and SZ Li and XD Ding and J Sun and J Weiss and EKH Salje, PHYSICAL REVIEW B, 104, 214103 (2021). (DOI: 10.1103/PhysRevB.104.214103) (abstract)
Understanding the Origin of the Low Cure Shrinkage of Polybenzoxazine Resin by Computational Simulation, PS Gaikwad and AS Krieg and PP Deshpande and SU Patil and JA King and M Maiaru and GM Odegard, ACS APPLIED POLYMER MATERIALS, 3, 6407-6415 (2021). (DOI: 10.1021/acsapm.1c01164) (abstract)
Cargo Release from Nonenveloped Viruses and Virus-like Nanoparticles: Capsid Rupture or Pore Formation, L Sukenik and L Mukhamedova and M Prochazkova and K Skubnik and P Plevka and R Vacha, ACS NANO, 15, 19233-19243 (2021). (DOI: 10.1021/acsnano.1c04814) (abstract)
Molecular dynamics simulations of hydrogen isotope exchange in tungsten vacancies, O Lindblom and T Ahlgren and K Heinola, NUCLEAR MATERIALS AND ENERGY, 29, 101099 (2021). (DOI: 10.1016/j.nme.2021.101099) (abstract)
Medium-range atomic correlation in simple liquids. II. Theory of temperature dependence, T Egami and CW Ryu, PHYSICAL REVIEW E, 104, 064110 (2021). (DOI: 10.1103/PhysRevE.104.064110) (abstract)
Coarse-Grained Model for the Hydrothermal Synthesis of Zeolites, D Dhabal and AA Bertolazzo and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 26857-26868 (2021). (DOI: 10.1021/acs.jpcc.1c07916) (abstract)
A Transferable Force Field for Predicting Adsorption and Diffusion of Small Molecules in Alkali Metal Exchanged Zeolites with Coupled Cluster Accuracy, SE Boulfelfel and JM Findley and HJ Fang and ASS Daou and PI Ravikovitch and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 26832-26846 (2021). (DOI: 10.1021/acs.jpcc.1c07790) (abstract)
Nanoparticle Fragmentation below the Melting Point under Single Picosecond Laser Pulse Stimulation, PY Kang and Y Wang and BA Wilson and YN Liu and N Dawkrajai and J Randrianalisoa and ZP Qin, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 26718-26730 (2021). (DOI: 10.1021/acs.jpcc.1c06684) (abstract)
Water-In-Salt LiTFSI Aqueous Electrolytes (2): Transport Properties and Li+ Dynamics Based on Molecular Dynamics Simulations, Y Zhang and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 13246-13254 (2021). (DOI: 10.1021/acs.jpcb.1c07581) (abstract)
Molecular Simulations of Surfactant Adsorption on Iron Oxide from Hydrocarbon Solvents, PN Acero and S Mohr and M Bernabei and C Fernandez and B Dominguez and JP Ewen, LANGMUIR, 37, 14582-14596 (2021). (DOI: 10.1021/acs.langmuir.1c02133) (abstract)
Mechanism of Facilitation of Ion Mobility in Low-Water-Content Fuel Cell Membranes, A Barnett and JB Lu and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 27703-27713 (2021). (DOI: 10.1021/acs.jpcc.1c09096) (abstract)
Order-Tuned Deformability of Bismuth Telluride Semiconductors: An Energy-Dissipation Strategy for Large Fracture Strain, B Huang and GD Li and B Duan and WJ Li and PC Zhai and WA Goddard, ACS APPLIED MATERIALS & INTERFACES, 13, 57629-57637 (2021). (DOI: 10.1021/acsami.1c18583) (abstract)
Toward Optimal Photocatalytic Hydrogen Generation from Water Using Pyrene-Based Metal-Organic Frameworks, FP Kinik and A Ortega-Guerrero and FM Ebrahim and CP Ireland and O Kadioglu and A Mace and M Asgari and B Smit, ACS APPLIED MATERIALS & INTERFACES, 13, 57118-57131 (2021). (DOI: 10.1021/acsami.1c16464) (abstract)
Molecular dynamics simulation of thermal transport in semicrystalline polyethylene: Roles of strain and the crystalline-amorphous interphase region, JX He and J Liu, JOURNAL OF APPLIED PHYSICS, 130, 225101 (2021). (DOI: 10.1063/5.0067999) (abstract)
Methodology and meaning of computing heat flux via atomic stress in systems with constraint dynamics, D Surblys and H Matsubara and G Kikugawa and T Ohara, JOURNAL OF APPLIED PHYSICS, 130, 215104 (2021). (DOI: 10.1063/5.0070930) (abstract)
Thermal conductivity of single-walled carbon nanotubes under torsional deformation, H Nagaya and JH Cho and T Hori, JOURNAL OF APPLIED PHYSICS, 130, 215106 (2021). (DOI: 10.1063/5.0073709) (abstract)
Understanding the phase transformation mechanisms that affect the dynamic response of Fe-based microstructures at the atomic scales, A Mishra and J Lind and M Kumar and AM Dongare, JOURNAL OF APPLIED PHYSICS, 130, 215902 (2021). (DOI: 10.1063/5.0069935) (abstract)
Thermal gradient effect on helium and self-interstitial transport in tungsten, E Martinez and N Mathew and D Perez and S Blondel and D Dasgupta and BD Wirth and D Maroudas, JOURNAL OF APPLIED PHYSICS, 130, 215904 (2021). (DOI: 10.1063/5.0071935) (abstract)
Thermal conductivity prediction by atomistic simulation methods: Recent advances and detailed comparison, XK Gu and ZY Fan and H Bao, JOURNAL OF APPLIED PHYSICS, 130, 210902 (2021). (DOI: 10.1063/5.0069175) (abstract)
Low-Frequency Excess Vibrational Modes in Two-Dimensional Glasses, LJ Wang and G Szamel and E Flenner, PHYSICAL REVIEW LETTERS, 127, 248001 (2021). (DOI: 10.1103/PhysRevLett.127.248001) (abstract)
Effects of Ti Doping on Structure and Internal Stress of Amorphous Carbon Films on the gamma-Fe Substrate: Molecular Dynamics Simulation, SL Zhang and W Shao and LX Rao and QZ He and YF Zhou and XL Xing and QX Yang, LANGMUIR, 37, 14072-14080 (2021). (DOI: 10.1021/acs.langmuir.1c02145) (abstract)
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Toward enzyme-responsive polymersome drug delivery, BC Paruchuri and V Gopal and S Sarupria and J Larsen, NANOMEDICINE, 16, 2679-2693 (2021). (DOI: 10.2217/nnm-2021-0194) (abstract)
Effect of laser-induced ultrasound treatment on material structure in laser surface treatment for selective laser melting applications, IA Ivanov and VS Dub and AA Karabutov and EB Cherepetskaya and AS Bychkov and IA Kudinov and AA Gapeev and MD Krivilyov and NN Simakov and SA Gruzd and SL Lomaev and VV Dremov and PV Chirkov and RM Kichigin and AV Karavaev and MY Anufriev and KE Kuper, SCIENTIFIC REPORTS, 11, 23501 (2021). (DOI: 10.1038/s41598-021-02895-8) (abstract)
Giant configurational softening controls atomic-level process of shear banding in metallic glasses, ZY Yang and LH Dai, PHYSICAL REVIEW MATERIALS, 5, 123602 (2021). (DOI: 10.1103/PhysRevMaterials.5.123602) (abstract)
The L-G phase transition in binary Cu-Zr metallic liquids, Q An and WL Johnson and K Samwer and SL Corona and YD Shen and WA Goddard, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 497-506 (2021). (DOI: 10.1039/d1cp04157f) (abstract)
A geometric criterion for the optimal spreading of active polymers in porous media, C Kurzthaler and S Mandal and T Bhattacharjee and H Lowen and SS Datta and HA Stone, NATURE COMMUNICATIONS, 12, 7088 (2021). (DOI: 10.1038/s41467-021-26942-0) (abstract)
Understanding creep in TiAl alloys on the nanosecond scale by molecular dynamics simulations, H Ganesan and I Scheider and CJ Cyron, MATERIALS & DESIGN, 212, 110282 (2021). (DOI: 10.1016/j.matdes.2021.110282) (abstract)
Grain-size dependence and anisotropy of nanoscale thermal transport in MgO, S Fujii and K Funai and T Yokoi and M Yoshiya, APPLIED PHYSICS LETTERS, 119, 231604 (2021). (DOI: 10.1063/5.0075854) (abstract)
Molecular dynamics simulations of dynamics mechanical behavior and interfacial microstructure evolution of Ni-based single crystal superalloys under shock loading, B Chen and WP Wu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 15, 6786-6796 (2021). (DOI: 10.1016/j.jmrt.2021.11.116) (abstract)
Effects of hydrogenation on the tensile and shear mechanical properties of defective penta-graphene, TW Han and JB Dong and XY Wang and XY Zhang and YK Lv and F Scarpa, NANOTECHNOLOGY, 32, 495706 (2021). (DOI: 10.1088/1361-6528/ac20fb) (abstract)
Frenkel Line in Nitrogen Terminates at the Triple Point, CG Pruteanu and M Kirsz and GJ Ackland, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 11609-11615 (2021). (DOI: 10.1021/acs.jpclett.1c03206) (abstract)
A Combined Experimental and Atomistic Investigation of PTFE Double Transfer Film Formation and Lubrication in Rolling Point Contacts, S von Goeldel and T Reichenbach and F Konig and L Mayrhofer and G Moras and G Jacobs and M Moseler, TRIBOLOGY LETTERS, 69, 136 (2021). (DOI: 10.1007/s11249-021-01508-9) (abstract)
Stoichiometry tuning of TaN films through ion treatment: Molecular dynamics study, J Methary and R Sathiyanarayanan and R Li and PJ Stout, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 39, 062601 (2021). (DOI: 10.1116/6.0001251) (abstract)
Effect of Film Thickness on Slip and Traction Performances in Elastohydrodynamic Lubrication by a Molecular Dynamics Simulation, JQ Shi and JY Wang and XB Yi and XL Fan, TRIBOLOGY LETTERS, 69, 141 (2021). (DOI: 10.1007/s11249-021-01516-9) (abstract)
Atomic Simulations of Deformation Mechanism of 3C-SiC Polishing Process with a Rolling Abrasive, ZH Yin and PZ Zhu and BZ Li and YM Xu and R Li, TRIBOLOGY LETTERS, 69, 146 (2021). (DOI: 10.1007/s11249-021-01526-7) (abstract)
Molecular Dynamics Simulation of Sliding Friction Between Crystalline Cotton Fiber and Cr, Z Yan and KX Jiang and WJ Fang and H Cao and YQ Zhang, TRIBOLOGY LETTERS, 69, 153 (2021). (DOI: 10.1007/s11249-021-01533-8) (abstract)
Nanoscale Continuous Directional Motion Driven by a Cyclic Thermal Field, YC Chen and JT Leng and ZR Guo and YY Zhang and TC Chang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 88, 121008 (2021). (DOI: 10.1115/1.4052152) (abstract)
Tuning strength-ductility combination on selective laser melted 316L stainless steel through gradient heterogeneous structure, Y Liu and JP Sun and YT Fu and BQ Xu and BJ Li and SS Xu and PL Huang and JN Cheng and Y Han and J Han and GS Wu, ADDITIVE MANUFACTURING, 48, 102373 (2021). (DOI: 10.1016/j.addma.2021.102373) (abstract)
Achieving Macroscale Liquid Superlubricity Using Lubricant Mixtures of Glycerol and Propanediol, Q Ma and W Wang and GN Dong, TRIBOLOGY LETTERS, 69, 159 (2021). (DOI: 10.1007/s11249-021-01519-6) (abstract)
Molecular dynamics simulations of screw dislocation mobility in bcc Nb, N Zotov and B Grabowski, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 085007 (2021). (DOI: 10.1088/1361-651X/ac2b02) (abstract)
The effect of cell-size, cross-linking ratio, and force fields on the determination of properties of epoxy crosslinked by heuristic protocol, M Erdol and AES Konukman and AS Oktem, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 085004 (2021). (DOI: 10.1088/1361-651X/ac2798) (abstract)
Thermal conductivity of CNT-water nanofluid at different temperatures, volume fractions, and diameters: experimental investigation and molecular dynamics simulations, F Jabbari and A Rajabpour and S Saedodin, MICROFLUIDICS AND NANOFLUIDICS, 25, 102 (2021). (DOI: 10.1007/s10404-021-02489-w) (abstract)
A critical assessment of interatomic potentials for modelling lattice defects in forsterite Mg2SiO4 from 0 to 12 GPa, P Hirel and J Furstoss and P Carrez, PHYSICS AND CHEMISTRY OF MINERALS, 48, 46 (2021). (DOI: 10.1007/s00269-021-01170-6) (abstract)
Mechanical properties, phase transitions, and fragmentation mechanisms of 6H, 3C, and amorphous SiC nanoparticles under compression, KW Kayang and AN Volkov, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 921 (2021). (DOI: 10.1007/s00339-021-05066-8) (abstract)
Slip band formation in low and high solute aluminum: a combined experimental and modeling study, A Prakash and TN Tak and NN Pai and SVSN Murty and PJ Guruprasad and RD Doherty and I Samajdar, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 085016 (2021). (DOI: 10.1088/1361-651X/ac3369) (abstract)
JAX, MD A framework for differentiable physics, SS Schoenholz and ED Cubuk, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2021, 124016 (2021). (DOI: 10.1088/1742-5468/ac3ae9) (abstract)
A deep learning augmented genetic algorithm approach to polycrystalline 2D material fracture discovery and design, AJ Lew and MJ Buehler, APPLIED PHYSICS REVIEWS, 8, 041414 (2021). (DOI: 10.1063/5.0057162) (abstract)
Enhanced mechanical properties of epoxy-based nanocomposites reinforced with functionalized carbon nanobuds, H Badjian and AR Setoodeh and O Bavi and T Rabczuk, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 945 (2021). (DOI: 10.1007/s00339-021-05095-3) (abstract)
Effect of void in deformation and damage mechanism of single crystal copper: a molecular dynamics study, A Rajput and SK Paul, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 085013 (2021). (DOI: 10.1088/1361-651X/ac3051) (abstract)
Temperature and indenter radius effects on mechanical properties of copper during nanoindentation: a molecular dynamic simulation study, IH Sahputra, EUROPEAN PHYSICAL JOURNAL B, 94, 237 (2021). (DOI: 10.1140/epjb/s10051-021-00253-1) (abstract)
Wetting Transition of Active Brownian Particles on a Thin Membrane, F Turci and NB Wilding, PHYSICAL REVIEW LETTERS, 127, 238002 (2021). (DOI: 10.1103/PhysRevLett.127.238002) (abstract)
Mobility of dislocations in FeNiCrCoCu high entropy alloys, YX Shen and DE Spearot, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 085017 (2021). (DOI: 10.1088/1361-651X/ac336a) (abstract)
Deformation mechanism and tensile properties of nanocrystalline CoCrCuFeNi high-entropy alloy: a molecular dynamics simulation study, AS Tran, PHYSICA SCRIPTA, 96, 125410 (2021). (DOI: 10.1088/1402-4896/ac3f6a) (abstract)
Iterative diffraction pattern retrieval from a single focal construct geometry image, XH Chen and T Xue and BZ Tan and XY Li and J Li, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 54, 1606-1614 (2021). (DOI: 10.1107/S1600576721009626) (abstract)
Effect of off-stoichiometry on the thermal conductivity of amorphous GeTe, MJ Leng and BH Wu and AJ Lu and LC Wu and CR Wang and ZT Song, PHYSICA SCRIPTA, 96, 125730 (2021). (DOI: 10.1088/1402-4896/ac40d8) (abstract)
Real-space imaging of nanoparticle transport and interaction dynamics by graphene liquid cell TEM, S Kang and JH Kim and M Lee and JW Yu and J Kim and D Kang and H Baek and Y Bae and BH Kim and S Kang and S Shim and SJ Park and WB Lee and T Hyeon and J Sung and J Park, SCIENCE ADVANCES, 7, eabi5419 (2021). (DOI: 10.1126/sciadv.abi5419) (abstract)
Quantitative prediction of rolling dynamics of leukocyte-inspired microroller in blood flow, XJ Qi and S Wang and SH Ma and KQ Han and X Bian and XJ Li, PHYSICS OF FLUIDS, 33, 121908 (2021). (DOI: 10.1063/5.0072842) (abstract)
On-demand evaporation mode of sessile droplet by designing substrate surface wettability patterns, YS Wen and YS Liu, PHYSICS OF FLUIDS, 33, 122015 (2021). (DOI: 10.1063/5.0073676) (abstract)
Uncertainty quantification and prediction for mechanical properties of graphene aerogels via Gaussian process metamodels, BW Zheng and ZY Zheng and GX Gu, NANO FUTURES, 5, 045004 (2021). (DOI: 10.1088/2399-1984/ac3c8f) (abstract)
Molecular-Dynamics Simulations of the Emergence of Surface Roughness in a Polymer under Compression, R Vacher and AS de Wijn, MATERIALS, 14, 7327 (2021). (DOI: 10.3390/ma14237327) (abstract)
Crowdion in Deformed FCC Metal. Atomistic Modeling, SA Starikov and AR Kuznetsov and VV Sagaradze, PHYSICS OF METALS AND METALLOGRAPHY, 122, 1207-1212 (2021). (DOI: 10.1134/S0031918X21120115) (abstract)
Reconfigurable Disk-like Microswarm under a Sawtooth Magnetic Field, T Zhang and YG Deng and B Zhou and JY Liu and YF Su and M Li and WW Zhang, MICROMACHINES, 12, 1529 (2021). (DOI: 10.3390/mi12121529) (abstract)
Pressure Dependence of Structural and Mechanical Properties of Single- Crystal Tungsten: A Molecular Dynamics Study, XP Liu and KZ Xu and H Zhai, METALS, 11, 1898 (2021). (DOI: 10.3390/met11121898) (abstract)
Electrospun Biodegradable Nanofibers Coated Homogenously by Cu Magnetron Sputtering Exhibit Fast Ion Release. Computational and Experimental Study, AM Manakhov and NA Sitnikova and AR Tsygankova and AY Alekseev and LS Adamenko and E Permyakova and VS Baidyshev and ZI Popov and L Blahova and M Elias and L Zajickova and AO Solovieva, MEMBRANES, 11, 965 (2021). (DOI: 10.3390/membranes11120965) (abstract)
The Structure of the Electric Double Layer of the Protic Ionic Liquid DemaTfO Analyzed by Atomic Force Spectroscopy, C Rodenbucher and YZ Chen and K Wippermann and PM Kowalski and M Giesen and D Mayer and F Hausen and C Korte, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 12653 (2021). (DOI: 10.3390/ijms222312653) (abstract)
The Cohesive Energy and Vibration Characteristics of Parallel Single- Walled Carbon Nanotubes, J Wang and YF Chen and PS Yu, MOLECULES, 26, 7470 (2021). (DOI: 10.3390/molecules26247470) (abstract)
Cyclic Photoisomerization of Azobenzene in Atomistic Simulations: Modeling the Effect of Light on Columnar Aggregates of Azo Stars, M Koch and M Saphiannikova and O Guskova, MOLECULES, 26, 7674 (2021). (DOI: 10.3390/molecules26247674) (abstract)
Influence of Crystal Plasticity Parameters on the Strain Hardening Behavior of Polycrystals, M Shahmardani and N Vajragupta and A Hartmaier, CRYSTALS, 11, 1473 (2021). (DOI: 10.3390/cryst11121473) (abstract)
Columnar Aggregates of Azobenzene Stars: Exploring Intermolecular Interactions, Structure, and Stability in Atomistic Simulations, M Koch and M Saphiannikova and O Guskova, MOLECULES, 26, 7598 (2021). (DOI: 10.3390/molecules26247598) (abstract)
Monoclinic Phase and Competition Between Transformation Modes in the Phase Transition Between Orthorhombic and Triclinic Phases of Crystalline Polyethylene, IA Strelnikov and EA Zubova, MACROMOLECULAR RESEARCH, 29, 851-854 (2021). (DOI: 10.1007/s13233-021-9101-9) (abstract)
Armchair Janus MoSSe Nanoribbon with Spontaneous Curling: A First- Principles Study, NZ Sun and MC Wang and RG Quhe and YM Liu and WJ Liu and ZL Guo and H Ye, NANOMATERIALS, 11, 3442 (2021). (DOI: 10.3390/nano11123442) (abstract)
Molecular Dynamics Study on Mechanical Properties of Nanopolycrystalline Cu-Sn Alloy, GD Zhang and JS Zhao and PF Wang and XY Li and YD Liu and XY Fu, MATERIALS, 14, 7782 (2021). (DOI: 10.3390/ma14247782) (abstract)
Fatigue in assemblies of indefatigable carbon nanotubes, N Gupta and ES Penev and BI Yakobson, SCIENCE ADVANCES, 7, eabj6996 (2021). (DOI: 10.1126/sciadv.abj6996) (abstract)
Nonuniqueness of hydrodynamic dispersion revealed using fast 4D synchrotron x-ray imaging, YQ Chen and H Steeb and H Erfani and NK Karadimitriou and MS Walczak and M Ruf and D Lee and SY An and S Hasan and T Connolley and NT Vo and V Niasar, SCIENCE ADVANCES, 7, eabj0960 (2021). (DOI: 10.1126/sciadv.abj0960) (abstract)
Bending characteristics of carbon nanotubes: Micropolar elasticity models and molecular dynamics simulations, R Izadi and M Tuna and P Trovalusci and N Fantuzzi, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 30, 189-206 (2021). (DOI: 10.1080/15376494.2021.2011499) (abstract)
Slide-Hold-Slide Protocols and Frictional Healing in Discrete Element Method (DEM) Simulations of Granular Fault Gouge, B Ferdowsi and AM Rubin, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 126, e2021JB022125 (2021). (DOI: 10.1029/2021JB022125) (abstract)
Structurally tunable characteristics of ionic liquids for optimizing lithium plating/stripping via electrolyte engineering, SH Qi and JD Liu and J He and HP Wang and MG Wu and DX Wu and JD Huang and F Li and X Li and YR Ren and JM Ma, JOURNAL OF ENERGY CHEMISTRY, 63, 270-277 (2021). (DOI: 10.1016/j.jechem.2021.05.040) (abstract)
Nucleation mechanism of iron in an external magnetic field, YQ Li and WB Fan and X Li and W Ren and YL Li, CHINESE JOURNAL OF CHEMICAL PHYSICS, 34, 843-849 (2021). (DOI: 10.1063/1674-0068/cjcp2110199) (abstract)
Thermal behavior of water base-fluid in the presence of graphene nanosheets and carbon nanotubes: A molecular dynamics simulation, DH Li and MZ Mahmoud and W Suksatan and M Kuznetsova and AM Abed and M Hekmatifar and D Toghraie and R Sabetvand, CASE STUDIES IN THERMAL ENGINEERING, 28, 101669 (2021). (DOI: 10.1016/j.csite.2021.101669) (abstract)
Thermal Conductivity of Polybutadiene Rubber from Molecular Dynamics Simulations and Measurements by the Heat Flow Meter Method, A Vasilev and T Lorenz and VG Kamble and S Wiessner and C Breitkopf, MATERIALS, 14, 7737 (2021). (DOI: 10.3390/ma14247737) (abstract)
Simulating the binding of key organic functional groups to aqueous calcium carbonate species, A Schuitemaker and J Aufort and KB Koziara and R Demichelis and P Raiteri and JD Gale, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 27253-27265 (2021). (DOI: 10.1039/d1cp04226b) (abstract)
A closed-host bi-layer dense/porous solid electrolyte interphase for enhanced lithium-metal anode stability, CM Efaw and BY Lu and YX Lin and GM Pawar and PR Chinnam and MF Hurley and EJ Dufek and YS Meng and B Li, MATERIALS TODAY, 49, 48-58 (2021). (DOI: 10.1016/j.mattod.2021.04.018) (abstract)
Translation-rotation decoupling of tracers reflects medium-range crystalline order in two-dimensional colloid glasses, DJ Chun and Y Oh and BJ Sung, PHYSICAL REVIEW E, 104, 054615 (2021). (DOI: 10.1103/PhysRevE.104.054615) (abstract)
Paradigms of frustration in superionic solid electrolytes, BC Wood and JB Varley and KE Kweon and P Shea and AT Hall and A Grieder and VP Aguirre and D Rigling and EL Ventura and C Stancill and N Adelstein, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20190467 (2021). (DOI: 10.1098/rsta.2019.0467) (abstract)
Decoding ionic conductivity and reordering in cation-disordered pyrochlores, A Annamareddy and J Eapen, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20190452 (2021). (DOI: 10.1098/rsta.2019.0452) (abstract)
An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study, MZ Dehaghani and F Molaei and F Yousefi and SM Sajadi and A Esmaeili and A Mohaddespour and O Farzadian and S Habibzadeh and AH Mashhadzadeh and C Spitas and MR Saeb, SCIENTIFIC REPORTS, 11, 23064 (2021). (DOI: 10.1038/s41598-021-02576-6) (abstract)
Noncontact friction: Role of phonon damping and its nonuniversality, M Lee and RLC Vink and CA Volkert and M Kruger, PHYSICAL REVIEW B, 104, 174309 (2021). (DOI: 10.1103/PhysRevB.104.174309) (abstract)
Integration of electronic effects into molecular dynamics simulations of collision cascades in silicon from first-principles calculations, T Jarrin and N Richard and J Teunissen and F Da Pieve and A Hemeryck, PHYSICAL REVIEW B, 104, 195203 (2021). (DOI: 10.1103/PhysRevB.104.195203) (abstract)
Stronger three-phonon interactions revealed by molecular dynamics in materials with restricted phase space, CZ Zhang and ZZ Zeng and Q Sun and Y Chen, JOURNAL OF APPLIED PHYSICS, 130, 205101 (2021). (DOI: 10.1063/5.0065889) (abstract)
Molecular dynamics study on shock-induced spallation and damage evolution in nano-polycrystalline Ta: Internal grain size effect vs external shock intensity effect, D Wu and YX Zhu and MS Huang and L Zhao and ZH Li, JOURNAL OF APPLIED PHYSICS, 130, 205104 (2021). (DOI: 10.1063/5.0071129) (abstract)
An atomic view on the evolution of spall damage in solid-liquid mixed aluminum at high strain rates through stretching simulations, XX Wang and ZY Sun and FQ Zhao and AM He and TT Zhou and HQ Zhou and FG Zhang and P Wang, JOURNAL OF APPLIED PHYSICS, 130, 205901 (2021). (DOI: 10.1063/5.0067225) (abstract)
The initiation of shear band formation in deformed metallic glasses from soft localized domains, XY Wang and H Zhang and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 155, 204504 (2021). (DOI: 10.1063/5.0069729) (abstract)
Training algorithm matters for the performance of neural network potential: A case study of Adam and the Kalman filter optimizers, YQ Shao and FM Dietrich and C Nettelblad and C Zhang, JOURNAL OF CHEMICAL PHYSICS, 155, 204108 (2021). (DOI: 10.1063/5.0070931) (abstract)
GBAZ segregation thickness and solute concentration effect on the mechanical properties in polycrystalline Ag-doped Cu alloy, DS Zhu and F Zhang and G Li and YZ Ma, MICRO & NANO LETTERS, 16, 670-673 (2021). (DOI: 10.1049/mna2.12098) (abstract)
Effect of misfit strain on the buckling of graphene/MoS2 van der Waals heterostructures, RS Zhang and JW Jiang, NANOTECHNOLOGY, 32, 485701 (2021). (DOI: 10.1088/1361-6528/ac1f55) (abstract)
Effects of intermetallic compound layer thickness on the mechanical properties of silicon-copper interface, CY Ji and XT Cai and Z Zhou and F Dong and S Liu and B Gao, MATERIALS & DESIGN, 212, 110251 (2021). (DOI: 10.1016/j.matdes.2021.110251) (abstract)
Molecular Dynamics Studies on Size Effects in Laminated Polycrystalline Graphene/Copper Composites: Implications for Mechanical Behavior, SY Weng and ZY Fang and YB Zhao and T Fu and XH Peng, ACS APPLIED NANO MATERIALS, 4, 12289-12299 (2021). (DOI: 10.1021/acsanm.1c02778) (abstract)
Atomistic Simulations on Structural Characteristics of ZnO Nanowire- Enhanced Graphene/Epoxy Polymer Composites: Implications for Lightweight Structures, P Marashizadeh and M Abshirini and M Saha and LL Huang and YT Liu, ACS APPLIED NANO MATERIALS, 4, 11770-11778 (2021). (DOI: 10.1021/acsanm.1c02362) (abstract)
Diminished Fluid Transport through Carbon Nanochannels Induced by COOH Functionalization: Implications for Nanofiltration and Oil Recovery, MM Ramirez and VM Sanchez and MF Castez and EA Winograd, ACS APPLIED NANO MATERIALS, 4, 11505-11512 (2021). (DOI: 10.1021/acsanm.1c01846) (abstract)
Beyond the Scholl reaction - one-step planarization and edge chlorination of nanographenes by mechanochemistry, DM Baier and S Gratz and BF Jahromi and S Hellmann and K Bergheim and W Pickhardt and R Schmid and L Borchardt, RSC ADVANCES, 11, 38026-38032 (2021). (DOI: 10.1039/d1ra07679e) (abstract)
Experimental observation of localized interfacial phonon modes, Z Cheng and RY Li and XX Yan and G Jernigan and JJ Shi and ME Liao and NJ Hines and CA Gadre and JC Idrobo and E Lee and KD Hobart and MS Goorsky and XQ Pan and TF Luo and S Graham, NATURE COMMUNICATIONS, 12, 6901 (2021). (DOI: 10.1038/s41467-021-27250-3) (abstract)
Synthesis of paracrystalline diamond, H Tang and XH Yuan and Y Cheng and HZ Fei and FY Liu and T Liang and ZD Zeng and T Ishii and MS Wang and T Katsura and HW Sheng and HY Gou, NATURE, 599, 605-+ (2021). (DOI: 10.1038/s41586-021-04122-w) (abstract)
Cassie-Baxter and Wenzel States and the Effect of Interfaces on Transport Properties across Membranes, MT Rauter and SK Schnell and S Kjelstrup, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 12730-12740 (2021). (DOI: 10.1021/acs.jpcb.1c07931) (abstract)
Chromatin network retards nucleoli coalescence, YF Qi and B Zhang, NATURE COMMUNICATIONS, 12, 6824 (2021). (DOI: 10.1038/s41467-021-27123-9) (abstract)
A Molecular Dynamics Simulation Study: The Inkjet Printing of Graphene Inks on Polyimide Substrates, LJ Wu and W Wang and HT Zhao and LB Gao and JB Lu and R Sun, FRONTIERS IN MATERIALS, 8 (2021). (DOI: 10.3389/fmats.2021.769071) (abstract)
Thermodynamic and Transport Properties of LiF and FLiBe Molten Salts with Deep Learning Potentials, A Rodriguez and S Lam and M Hu, ACS APPLIED MATERIALS & INTERFACES, 13, 55356-55368 (2021). (DOI: 10.1021/acsami.1c17942) (abstract)
Modeling Potential-Dependent Electrochemical Activation Barriers: Revisiting the Alkaline Hydrogen Evolution Reaction, J Li and JH Stenlid and T Ludwig and PS Lamoureux and F Abild-Pedersen, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 19341-19355 (2021). (DOI: 10.1021/jacs.1c07276) (abstract)
Stripping away ion hydration shells in electrical double-layer formation: Water networks matter, SR Alfarano and S Pezzotti and CJ Stein and Z Lin and F Sebastiani and S Funke and C Hoberg and I Kolling and CY Ma and K Mauelshagen and T Ockelmann and G Schwaab and L Fu and JB Brubach and P Roy and M Head-Gordon and K Tschulik and MP Gaigeot and M Havenith, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2108568118 (2021). (DOI: 10.1073/pnas.2108568118) (abstract)
Extreme mechanical anisotropy in diamond with preferentially oriented nanotwin bundles, YL Pan and P Ying and YF Gao and P Liu and K Tong and DL Yu and KL Jiang and WT Hu and BZ Li and B Liu and ZS Zhao and JL He and B Xu and ZY Liu and YJ Tian, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2108340118 (2021). (DOI: 10.1073/pnas.2108340118) (abstract)
Effect of misfit strain on the thermal expansion coefficient of graphene/MoS2 van der Waals heterostructures, RS Zhang and JW Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 156-162 (2021). (DOI: 10.1039/d1cp04655a) (abstract)
Predicting Fracture Propensity in Amorphous Alumina from Its Static Structure Using Machine Learning, T Du and H Liu and LW Tang and SS Sorensen and M Bauchy and MM Smedskjaer, ACS NANO, 15, 17705-17716 (2021). (DOI: 10.1021/acsnano.1c05619) (abstract)
Strengthening and Weakening by Dislocations in Monolayer MoS2, L Yang and JJ Liu and YW Lin and K Xu and XZ Cao and ZS Zhang and JY Wu, CHEMISTRY OF MATERIALS, 33, 8758-8767 (2021). (DOI: 10.1021/acs.chemmater.1c02797) (abstract)
Molecular Dynamics Study of Heteroepitaxial Growth of HgCdTe on Perfect and Dislocated (211)B CdZnTe Substrates, N Hew and D Spagnoli and L Faraone, ACS APPLIED ELECTRONIC MATERIALS, 3, 5102-5113 (2021). (DOI: 10.1021/acsaelm.1c00835) (abstract)
A MOLECULAR DYNAMICS SIMULATION STUDY OF Fe-CONTAINING PALYGORSKITE, ZJ Lu and JH Zhou and XC Lu, CLAYS AND CLAY MINERALS, 69, 399-405 (2021). (DOI: 10.1007/s42860-021-00144-7) (abstract)
General-purpose neural network interatomic potential for the alpha-iron and hydrogen binary system: Toward atomic-scale understanding of hydrogen embrittlement, FS Meng and JP Du and S Shinzato and H Mori and PJ Yu and K Matsubara and N Ishikawa and S Ogata, PHYSICAL REVIEW MATERIALS, 5, 113606 (2021). (DOI: 10.1103/PhysRevMaterials.5.113606) (abstract)
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Thermal Sensitivity on Eccentric Gold Hollow Nanoparticles: A Perspective from Atomistic Simulations, FJ Valencia and M Ramirez and A Varas and J Rogan, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 5499-5507 (2021). (DOI: 10.1021/acs.jcim.1c00849) (abstract)
Probing the size-dependent polarizability of mesoscopic ionic clusters and their induced-dipole interactions, TD Nguyen and F Jimenez-Angeles and MO de la Cruz, JOURNAL OF CHEMICAL PHYSICS, 155, 194901 (2021). (DOI: 10.1063/5.0064267) (abstract)
Molecular dynamics simulation of metallic Al-Ce liquids using a neural network machine learning interatomic potential, L Tang and KM Ho and CZ Wang, JOURNAL OF CHEMICAL PHYSICS, 155, 194503 (2021). (DOI: 10.1063/5.0066061) (abstract)
Thermodynamics and kinetics of crystallization in deeply supercooled Stillinger-Weber silicon, Y Goswami and VV Vasisht and D Frenkel and PG Debenedetti and S Sastry, JOURNAL OF CHEMICAL PHYSICS, 155, 194502 (2021). (DOI: 10.1063/5.0069475) (abstract)
Atomistic studies of ductile fracture of a single crystalline cantor alloy containing a crack at cryogenic temperatures, WM Ji and MS Wu, ENGINEERING FRACTURE MECHANICS, 258, 108120 (2021). (DOI: 10.1016/j.engfracmech.2021.108120) (abstract)
A molecular dynamics simulation on the atomic mass sensor made of monolayer diamond, DM Zhao and JW Wang and P Hao and YD Yin and JN Liu, NANOTECHNOLOGY, 32, 475501 (2021). (DOI: 10.1088/1361-6528/ac1d0a) (abstract)
Understanding the strain-dependent structure of Cu nanocrystals in Ag- Cu nanoalloys, M Settem and AK Srivastav and AK Kanjarla, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 26165-26177 (2021). (DOI: 10.1039/d1cp04145b) (abstract)
Effect of Nafion content and hydration level on the electrochemical area of a Pt nanocatalyst in the triple-phase boundary, JC Jimenez- Garcia and JA Olmos-Asar and EA Franceschini and MM Mariscal, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 27543-27551 (2021). (DOI: 10.1039/d1cp03731e) (abstract)
Flexoelectricity in composition-graded InGaN nanowires, J Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 465101 (2021). (DOI: 10.1088/1361-6463/ac1cb7) (abstract)
Excess Atomic Volume and its Role in Fracture of Nickel Single Crystals, DS Kryzhevich and AV Korchuganov and KP Zolnikov, RUSSIAN PHYSICS JOURNAL, 64, 1198-1204 (2021). (DOI: 10.1007/s11182-021-02444-w) (abstract)
Measuring phonon dispersion at an interface, RS Qi and RC Shi and YH Li and YW Sun and M Wu and N Li and JL Du and KH Liu and CL Chen and J Chen and F Wang and DP Yu and EG Wang and P Gao, NATURE, 599, 399-+ (2021). (DOI: 10.1038/s41586-021-03971-9) (abstract)
Role of a Multivalent Ion-Solvent Interaction on Restricted Mg2+ Diffusion in Dimethoxyethane Electrolytes, Y Chen and R Atwi and KS Han and J Ryu and NM Washton and JZ Hu and NN Rajput and KT Mueller and V Murugesan, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 12574-12583 (2021). (DOI: 10.1021/acs.jpcb.1c08729) (abstract)
C2 weakens the turnover frequency during the melting of FexCy: insights from reactive MD simulations, YB Liu and K Lu and XC Liu and JJ Liu and WP Guo and W Chen and Q Peng and YF Song and Y Yang and YW Li and XD Wen, NEW JOURNAL OF CHEMISTRY, 46, 282-293 (2021). (DOI: 10.1039/d1nj05114h) (abstract)
Atomistic Insights into the Interlayer Cation and Water Structures of Na-, K-, and Cs-Birnessite, S Park and KD Kwon, ACS EARTH AND SPACE CHEMISTRY, 5, 3159-3169 (2021). (DOI: 10.1021/acsearthspacechem.1c00259) (abstract)
Cell-type specialization is encoded by specific chromatin topologies, W Winick-Ng and A Kukalev and I Harabula and L Zea-Redondo and D Szabo and M Meijer and L Serebreni and YN Zhang and S Bianco and AM Chiariello and I Irastorza-Azcarate and CJ Thieme and TM Sparks and S Carvalho and L Fiorillo and F Musella and E Irani and ET Triglia and AA Kolodziejczyk and A Abentung and G Apostolova and EJ Paul and V Franke and R Kempfer and A Akalin and SA Teichmann and G Dechant and MA Ungless and M Nicodemi and L Welch and G Castelo-Branco and A Pombo, NATURE, 599, 684-+ (2021). (DOI: 10.1038/s41586-021-04081-2) (abstract)
Mechanical forces drive a reorientation cascade leading to biofilm self-patterning, J Nijjer and CH Li and QT Zhang and HR Lu and SL Zhang and J Yan, NATURE COMMUNICATIONS, 12, 6632 (2021). (DOI: 10.1038/s41467-021-26869-6) (abstract)
Survival of polycyclic aromatic hydrocarbon knockout fragments in the interstellar medium, M Gatchell and J Ameixa and MC Ji and MH Stockett and A Simonsson and S Denifl and H Cederquist and HT Schmidt and H Zettergren, NATURE COMMUNICATIONS, 12, 6646 (2021). (DOI: 10.1038/s41467-021-26899-0) (abstract)
Molecular dynamics of the early stages of high-temperature corrosion, SY Kim and CD Taylor, PHYSICAL REVIEW MATERIALS, 5, 113402 (2021). (DOI: 10.1103/PhysRevMaterials.5.113402) (abstract)
Orientation effect on intergranular fracture behaviors along symmetrical tilt grain boundaries in bcc iron, ZF Zhao and YF Wang and B Safaei and H Long and FL Chu and YG Wei, MATERIALS TODAY COMMUNICATIONS, 29, 102981 (2021). (DOI: 10.1016/j.mtcomm.2021.102981) (abstract)
Principles governing control of aggregation and dispersion of aqueous graphene oxide, JL Suter and PV Coveney, SCIENTIFIC REPORTS, 11, 22460 (2021). (DOI: 10.1038/s41598-021-01626-3) (abstract)
One-dimensional transition metal dichalcogenide lateral heterostructures, JW Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 27312-27319 (2021). (DOI: 10.1039/d1cp04850c) (abstract)
Intrinsic voltage plateau of a Nb(2)CTx MXene cathode in an aqueous electrolyte induced by high-voltage scanning, XL Li and XY Ma and Y Hou and ZH Zhang and Y Lu and ZD Huang and GJ Liang and MA Li and Q Yang and JL Ma and N Li and BB Dong and Q Huang and FR Chen and J Fan and CY Zhi, JOULE, 5, 2993-3005 (2021). (DOI: 10.1016/j.joule.2021.09.006) (abstract)
Accurate force field of two-dimensional ferroelectrics from deep learning, J Wu and LY Bai and JW Huang and LY Ma and J Liu and S Liu, PHYSICAL REVIEW B, 104, 174107 (2021). (DOI: 10.1103/PhysRevB.104.174107) (abstract)
High Thermal Conductivity of Wurtzite Boron Arsenide Predicted by Including Four-Phonon Scattering with Machine Learning Potential, ZC Liu and XL Yang and B Zhang and W Li, ACS APPLIED MATERIALS & INTERFACES, 13, 53409-53415 (2021). (DOI: 10.1021/acsami.1c11595) (abstract)
Actinide Molten Salts: A Machine-Learning Potential Molecular Dynamics Study, MT Nguyen and R Rousseau and PD Paviet and VA Glezakou, ACS APPLIED MATERIALS & INTERFACES, 13, 53398-53408 (2021). (DOI: 10.1021/acsami.1c11358) (abstract)
Computational modeling of green hydrogen generation from photocatalytic H2S splitting: Overview and perspectives, YT Li and D Bahamon and M Sinnokrot and K Al-Ali and G Palmisano and LF Vega, JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS, 49, 100456 (2021). (DOI: 10.1016/j.jphotochemrev.2021.100456) (abstract)
Long-range DNA-water interactions, AK Singh and CY Wen and SF Cheng and NQ Vinh, BIOPHYSICAL JOURNAL, 120, 4966-4979 (2021). (DOI: 10.1016/j.bpj.2021.10.016) (abstract)
The role of interface on the toughening and failure mechanisms of thermoplastic nanocomposites reinforced with nanofibrillated rubber, M Zeidi and C Il Kim and CB Park, NANOSCALE, 13, 20248-20280 (2021). (DOI: 10.1039/d1nr07363j) (abstract)
Unraveling Adhesion Strength between Gas Hydrate and Solid Surfaces, R Ma and F Wang and YH Chang and SB Xiao and NJ English and JY He and ZL Zhang, LANGMUIR, 37, 13873-13881 (2021). (DOI: 10.1021/acs.langmuir.1c02315) (abstract)
Machine Learning Self-Diffusion Prediction for Lennard-Jones Fluids in Pores, CJ Leverant and JA Harvey and TM Alam and JA Greathouse, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 25898-25906 (2021). (DOI: 10.1021/acs.jpcc.1c08297) (abstract)
Atomic-scale investigation of the effect of surface carbon coatings on the oxidation and mechanical properties of iron nanowires, G Aral and MM Islam, NEW JOURNAL OF CHEMISTRY, 45, 21763-21774 (2021). (DOI: 10.1039/d1nj05108c) (abstract)
Shock response of single-crystal boron carbide along orientations with the highest and lowest elastic moduli, AA Cheenady and A Awasthi and M DeVries and C Haines and G Subhash, PHYSICAL REVIEW B, 104, 184110 (2021). (DOI: 10.1103/PhysRevB.104.184110) (abstract)
Iterative reverse Monte Carlo and molecular statics for improved atomic structure modeling: a case study of zinc oxide grown by atomic layer deposition, RC Gettler and HD Koenig and MJ Young, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 26417-26427 (2021). (DOI: 10.1039/d1cp03742k) (abstract)
Effects of stacking fault energy on the deformation behavior of CoNiCrFeMn high-entropy alloys: A molecular dynamics study, TF Zheng and JC Lv and Y Wu and HH Wu and SF Liu and JG Tang and MS Zhou and H Wang and XJ Liu and SH Jiang and ZP Lu, APPLIED PHYSICS LETTERS, 119, 201907 (2021). (DOI: 10.1063/5.0069108) (abstract)
Thermally activated dynamic gating underlies higher gas adsorption at higher temperatures in metal-organic frameworks, A Sharma and N Dwarkanath and S Balasubramanian, JOURNAL OF MATERIALS CHEMISTRY A, 9, 27398-27407 (2021). (DOI: 10.1039/d1ta06562a) (abstract)
Zn content mediated fibrinogen adsorption on biodegradable Mg-Zn alloys surfaces, HY Wang and MY Bai and HN Yuan and YC Hou and YH Liu and Z Fang and YF Sun and JF Wang and SJ Zhu and SK Guan, JOURNAL OF MAGNESIUM AND ALLOYS, 9, 2145-2154 (2021). (DOI: 10.1016/j.jma.2020.09.020) (abstract)
Carbon-carbon supercapacitors: Beyond the average pore size or how electrolyte confinement and inaccessible pores affect the capacitance, E Lahrar and P Simon and C Merlet, JOURNAL OF CHEMICAL PHYSICS, 155, 184703 (2021). (DOI: 10.1063/5.0065150) (abstract)
Local stress tensor calculation by the method-of-plane in microscopic systems with macroscopic flow: A formulation based on the velocity distribution function, H Kusudo and T Omori and Y Yamaguchi, JOURNAL OF CHEMICAL PHYSICS, 155, 184103 (2021). (DOI: 10.1063/5.0062889) (abstract)
Bringing discrete-time Langevin splitting methods into agreement with thermodynamics, J Finkelstein and CH Cheng and G Fiorin and B Seibold and N Gronbech-Jensen, JOURNAL OF CHEMICAL PHYSICS, 155, 184104 (2021). (DOI: 10.1063/5.0066008) (abstract)
Multiscale modeling of fragmentation in an electrospray plume, N Nuwal and VA Azevedo and MR Klosterman and S Budaraju and DA Levin and JL Rovey, JOURNAL OF APPLIED PHYSICS, 130, 184903 (2021). (DOI: 10.1063/5.0064711) (abstract)
Nonlinear elasticity of wrinkled atomically thin membranes, A Sarafraz and H Arjmandi-Tash and L Dijkink and B Sajadi and M Moeini and PG Steeneken and F Alijani, JOURNAL OF APPLIED PHYSICS, 130, 184302 (2021). (DOI: 10.1063/5.0061822) (abstract)
Twin boundary reversibility characteristics in alpha-Fe, J Veerababu and G Sainath and A Nagesha, MATERIALS TODAY COMMUNICATIONS, 29, 102970 (2021). (DOI: 10.1016/j.mtcomm.2021.102970) (abstract)
Dependency of active pressure and equation of state on stiffness of wall, E Pirhadi and X Cheng and X Yong, SCIENTIFIC REPORTS, 11, 22204 (2021). (DOI: 10.1038/s41598-021-01605-8) (abstract)
Relationship between diffraction peak, network topology, and amorphous- forming ability in silicon and silica, S Kohara and M Shiga and Y Onodera and H Masai and A Hirata and M Murakami and T Morishita and K Kimura and K Hayashi, SCIENTIFIC REPORTS, 11, 22180 (2021). (DOI: 10.1038/s41598-021-00965-5) (abstract)
Molecular dynamics simulations on evaporation of a suspended binary mixture nanodroplet, XH Wu and Z Yang and YY Duan, INTERNATIONAL JOURNAL OF REFRIGERATION, 131, 197-205 (2021). (DOI: 10.1016/j.ijrefrig.2021.08.023) (abstract)
Coupled Strengthening Effects by Lattice Distortion, Local Chemical Ordering, and Nanoprecipitates in Medium-Entropy Alloys, WQ Cheng and FP Yuan and XL Wu, FRONTIERS IN MATERIALS, 8, 767795 (2021). (DOI: 10.3389/fmats.2021.767795) (abstract)
Structural evolution of SiC sheet in a graphene-based in-plane hybrid system upon heating using molecular dynamics simulation, HTT Nguyen, THIN SOLID FILMS, 739, 138992 (2021). (DOI: 10.1016/j.tsf.2021.138992) (abstract)
Quantitatively predicting modal thermal conductivity of nanocrystalline Si by full-band Monte Carlo simulations, LN Yang and Y Jiang and YG Zhou, PHYSICAL REVIEW B, 104, 195303 (2021). (DOI: 10.1103/PhysRevB.104.195303) (abstract)
Exact solutions for steady granular flow in vertical chutes and pipes, T Barker and C Zhu and J Sun, JOURNAL OF FLUID MECHANICS, 930, A21 (2021). (DOI: 10.1017/jfm.2021.909) (abstract)
Hydrogen Bonding and Vaporization Thermodynamics in Hexafluoroisopropanol-Acetone and -Methanol Mixtures. A Joined Cluster Analysis and Molecular Dynamic Study, G Marchelli and J Ingenmey and O Holloczki and A Chaumont and B Kirchner, CHEMPHYSCHEM (2021). (DOI: 10.1002/cphc.202100620) (abstract)
Fast Na diffusion and anharmonic phonon dynamics in superionic Na3PS4, MK Gupta and JX Ding and NC Osti and DL Abernathy and W Arnold and H Wang and Z Hood and O Delaire, ENERGY & ENVIRONMENTAL SCIENCE, 14, 6554-6563 (2021). (DOI: 10.1039/d1ee01509e) (abstract)
Dynamic and equilibrium properties of finite-size polymer models of chromosome folding, M Conte and L Fiorillo and C Annunziatella and A Esposito and F Musella and A Abraham and S Bianco and AM Chiariello, PHYSICAL REVIEW E, 104, 054402 (2021). (DOI: 10.1103/PhysRevE.104.054402) (abstract)
Crowding-induced polymer trapping in a channel, JL Chen and L Sun and SM Wang and FJ Tian and HQ Zhu and RQ Zhang and L Dai, PHYSICAL REVIEW E, 104, 054502 (2021). (DOI: 10.1103/PhysRevE.104.054502) (abstract)
Molecular modeling of interfacial layer-by-layer assembly towards functionalized capsule materials, AW Ruttinger and P Clancy, NANOSCALE, 13, 19915-19928 (2021). (DOI: 10.1039/d1nr05634d) (abstract)
Debonding simulation of fibre-matrix interfaces of FRP composites with reactive force field, K Lin and T Yu, CONSTRUCTION AND BUILDING MATERIALS, 312, 125304 (2021). (DOI: 10.1016/j.conbuildmat.2021.125304) (abstract)
Regular Self-Actuation of Liquid Metal Nanodroplets in Radial Texture Gradient Surfaces, EL Ni and KD Lu and L Song and YY Jiang and H Li, LANGMUIR, 37, 13654-13663 (2021). (DOI: 10.1021/acs.langmuir.1c02249) (abstract)
Atomic structure of liquid refractory Nb5Si3 intermetallic compound alloy based upon deep neural network potential, Q Wang and B Zhai and HP Wang and B Wei, JOURNAL OF APPLIED PHYSICS, 130, 185103 (2021). (DOI: 10.1063/5.0067157) (abstract)
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Enhanced local viscosity around colloidal nanoparticles probed by equilibrium molecular dynamics simulations, R Rabani and MH Saidi and L Joly and S Merabia and A Rajabpour, JOURNAL OF CHEMICAL PHYSICS, 155, 174701 (2021). (DOI: 10.1063/5.0065050) (abstract)
Magic angle and plasmon mode engineering in twisted trilayer graphene with pressure, ZW Wu and XH Kuang and Z Zhan and SJ Yuan, PHYSICAL REVIEW B, 104, 205104 (2021). (DOI: 10.1103/PhysRevB.104.205104) (abstract)
Primary radiation damage in silicon from the viewpoint of a machine learning interatomic potential, A Hamedani and J Byggmastar and F Djurabekova and G Alahyarizadeh and R Ghaderi and A Minuchehr and K Nordlund, PHYSICAL REVIEW MATERIALS, 5, 114603 (2021). (DOI: 10.1103/PhysRevMaterials.5.114603) (abstract)
Atomic insights into the quasi-elastic response in shock reloading of shocked metals, ST Wang and H Pan and X Wang and JW Yin and XM Hu and W Xu and P Wang, RESULTS IN PHYSICS, 31, 104954 (2021). (DOI: 10.1016/j.rinp.2021.104954) (abstract)
Reversible electrowetting transitions on superhydrophobic surfaces, D Vanzo and A Luzar and D Bratko, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 27005-27013 (2021). (DOI: 10.1039/d1cp04220c) (abstract)
Structure of Molten Alkali Chlorides at Charged Interfaces and the Prediction and Interpretation of Their X-ray Reflectivity, WV Karunaratne and S Sharma and BM Ocko and CJ Margulis, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 25227-25242 (2021). (DOI: 10.1021/acs.jpcc.1c07135) (abstract)
Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism, S Dasgupta and E Lambros and JP Perdew and F Paesani, NATURE COMMUNICATIONS, 12, 6359 (2021). (DOI: 10.1038/s41467-021-26618-9) (abstract)
Topological engineering of two-dimensional ionic liquid islands for high structural stability and CO2 adsorption selectivity, CL Wang and YL Wang and ZD Gan and YM Lu and C Qian and F Huo and HY He and SJ Zhang, CHEMICAL SCIENCE, 12, 15503-15510 (2021). (DOI: 10.1039/d1sc05431g) (abstract)
Soft or Hard? Investigating the Deformation Mechanisms of Au-Pd and Pd Nanocubes under Compression: An Experimental and Molecular Dynamics Study, JAD Abad and A Londono-Calderon and EM Bringa and GJ Soldano and SA Paz and U Santiago and SJ Mejia-Rosales and MJ Yacaman and MM Mariscal, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 25298-25306 (2021). (DOI: 10.1021/acs.jpcc.1c07685) (abstract)
Molecular Simulations of Vapor-Liquid Equilibrium of Isocyanates, A Emelianova and GY Gor, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11528-11538 (2021). (DOI: 10.1021/acs.jpcb.1c07132) (abstract)
Stability and molecular pathways to the formation of spin defects in silicon carbide, EMY Lee and A Yu and JJ De Pablo and G Galli, NATURE COMMUNICATIONS, 12, 6325 (2021). (DOI: 10.1038/s41467-021-26419-0) (abstract)
Bulk rheology of sticky DNA-functionalized emulsions, ID Stoev and A Caciagli and A Mukhopadhyay and C Ness and E Eiser, PHYSICAL REVIEW E, 104, 054602 (2021). (DOI: 10.1103/PhysRevE.104.054602) (abstract)
Intrinsic structure and dynamics of monolayer ring polymer melts, J Kim and JM Kim and C Baig, SOFT MATTER, 17, 10703-10715 (2021). (DOI: 10.1039/d1sm01192h) (abstract)
Microstructural complexity and dimensional changes in heavily irradiated zirconium, AR Warwick and M Boleininger and SL Dudarev, PHYSICAL REVIEW MATERIALS, 5, 113604 (2021). (DOI: 10.1103/PhysRevMaterials.5.113604) (abstract)
Pyrochlore Compounds From Atomistic Simulations, T Connor and O Cheong and T Bornhake and AC Shad and R Tesch and ML Sun and ZD He and A Bukayemsky and VL Vinograd and SC Finkeldei and PM Kowalski, FRONTIERS IN CHEMISTRY, 9, 733321 (2021). (DOI: 10.3389/fchem.2021.733321) (abstract)
Temperature and Pressure Dependence of Salt-Brine Dihedral Angles in the Subsurface, JM Rimsza and KL Kuhlman, LANGMUIR, 37, 13291-13299 (2021). (DOI: 10.1021/acs.langmuir.1c01836) (abstract)
Deep learning the slow modes for rare events sampling, L Bonati and G Piccini and M Parrinello, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2113533118 (2021). (DOI: 10.1073/pnas.2113533118) (abstract)
On the Role of Long-Range Electrostatics in Machine-Learned Interatomic Potentials for Complex Battery Materials, CG Staacke and HH Heenen and C Scheurer and G Csanyi and K Reuter and JT Margraf, ACS APPLIED ENERGY MATERIALS, 4, 12562-12569 (2021). (DOI: 10.1021/acsaem.1c02363) (abstract)
The Unusual Conductivity of Na+ in PEO-Based Statistical Copolymer Solid Electrolytes: When Less Means More, V St-Onge and S Rochon and JC Daigle and A Soldera and JP Claverie, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 60, 25897-25904 (2021). (DOI: 10.1002/anie.202109709) (abstract)
Phase transition in aluminum hydride nanoparticles coated with different atomic structures using molecular dynamics method, KF Chen and KR Zeng and R Sabetvand, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 129, 105689 (2021). (DOI: 10.1016/j.icheatmasstransfer.2021.105689) (abstract)
Interfacial behavior of phospholipid monolayers revealed by mesoscopic simulation, YZ Zhu and X Bai and GQ Hu, BIOPHYSICAL JOURNAL, 120, 4751-4762 (2021). (DOI: 10.1016/j.bpj.2021.09.031) (abstract)
Conical coiled carbon nanotubes with highly controllable mechanical properties, T Karbaschi and A Sharifian and P Fareghi and M Baghani and JY Wu and M Baniassadi, MATERIALS TODAY COMMUNICATIONS, 29, 102927 (2021). (DOI: 10.1016/j.mtcomm.2021.102927) (abstract)
Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study, XN Lu and L Deng and SA Saslow and HS Liu and CJ Benmore and BP Parruzot and JT Reiser and SH Kim and JV Ryan and JD Vienna and JC Du, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 12365-12377 (2021). (DOI: 10.1021/acs.jpcb.1c07134) (abstract)
Deciphering second harmonic generation signals, Y Foucaud and B Siboulet and M Duvail and A Jonchere and O Diat and R Vuilleumier and JF Dufreche, CHEMICAL SCIENCE, 12, 15134-15142 (2021). (DOI: 10.1039/d1sc03960a) (abstract)
Microrheology analysis in molecular dynamics simulations: Finite box size correction, JG Ethier and P Nourian and R Islam and R Khare and JD Schieber, JOURNAL OF RHEOLOGY, 65, 1255-1267 (2021). (DOI: 10.1122/8.0000158) (abstract)
Fundamental frequency analysis of endohedrally functionalized carbon nanotubes with metallic nanowires: a molecular dynamics study, S Ajori and S Haghighi and H Parsapour and R Ansari, JOURNAL OF MOLECULAR MODELING, 27, 313 (2021). (DOI: 10.1007/s00894-021-04933-8) (abstract)
Flexure resistant 3D printed zeolite-inspired structures, RS Ambekar and EF Oliveira and B Kushwaha and V Pal and PM Ajayan and AK Roy and DS Galvao and CS Tiwary, ADDITIVE MANUFACTURING, 47, 102297 (2021). (DOI: 10.1016/j.addma.2021.102297) (abstract)
Three-dimensional genome organization via triplex-forming RNAs, I Farabella and M Di Stefano and P Soler-Vila and M Marti-Marimon and MA Marti-Renom, NATURE STRUCTURAL & MOLECULAR BIOLOGY, 28, 945-+ (2021). (DOI: 10.1038/s41594-021-00678-3) (abstract)
Numerical Simulation of a 2D Layered Anode for use in Lithium-Ion Batteries, A Galashev, INTERNATIONAL JOURNAL OF COMPUTATIONAL METHODS, 18, 2150032 (2021). (DOI: 10.1142/S0219876221500328) (abstract)
Two-component localized vibrational modes in fcc metals, OV Bachurina and AA Kudreyko, EUROPEAN PHYSICAL JOURNAL B, 94, 218 (2021). (DOI: 10.1140/epjb/s10051-021-00227-3) (abstract)
Emergence of near-boundary segregation zones in face-centered cubic multiprincipal element alloys, MJ McCarthy and H Zheng and D Apelian and WJ Bowman and H Hahn and J Luo and SP Ong and XQ Pan and TJ Rupert, PHYSICAL REVIEW MATERIALS, 5, 113601 (2021). (DOI: 10.1103/PhysRevMaterials.5.113601) (abstract)
Comparative investigation of microjetting generated from monocrystalline tin surface and polycrystalline tin surface under plane impact loading, SW Sun and GQ Tang and YF Huang and LZ Cao and XP Ouyang, CHINESE PHYSICS B, 30, 104701 (2021). (DOI: 10.1088/1674-1056/abeeea) (abstract)
Surface tension of aluminum-oxygen system: A molecular dynamics study, E Yousefi and YQ Sun and A Kunwar and MX Guo and N Moelans and D Seveno, ACTA MATERIALIA, 221, 117430 (2021). (DOI: 10.1016/j.actamat.2021.117430) (abstract)
Correlation between the topologically close-packed structure and the deformation behavior of metallic Cu64.5Zr35.5, LL Zhou and ZA Tian and YC Liang and YF Mo and CJ Wang and FZ Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 25933-25943 (2021). (DOI: 10.1039/d1cp03758g) (abstract)
Molecular dynamics investigation on tilt grain boundary energies of beta-titanium and tungsten at high temperature, H He and SY Ma and SQ Wang, MATERIALS RESEARCH EXPRESS, 8, 116509 (2021). (DOI: 10.1088/2053-1591/ac3606) (abstract)
Nanoscale Elastoplastic Wrinkling of Ultrathin Molecular Films, G Cordella and A Tripodo and F Puosi and D Pisignano and D Leporini, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 11732 (2021). (DOI: 10.3390/ijms222111732) (abstract)
Review of research on micromechanical properties of cement-based materials based on molecular dynamics simulation, J Xu and X Chen and G Yang and XL Niu and FJ Chang and G Lacidogna, CONSTRUCTION AND BUILDING MATERIALS, 312, 125389 (2021). (DOI: 10.1016/j.conbuildmat.2021.125389) (abstract)
The Effect of Phase Separation on the Mechanical Behavior of the Co-Cr- Cu-Fe-Ni High-Entropy Alloy, HL Liu and CX Peng and XL Li and SH Wang and L Wang, MATERIALS, 14, 6523 (2021). (DOI: 10.3390/ma14216523) (abstract)
Resolving the Structural Debate for the Hydrated Excess Proton in Water, PB Calio and CH Li and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 18672-18683 (2021). (DOI: 10.1021/jacs.1c08552) (abstract)
Phonon dispersion relations of crystalline solids based on LAMMPS package*, ZY Wei and TH Qi and WY Chen and YF Chen, CHINESE PHYSICS B, 30, 114301 (2021). (DOI: 10.1088/1674-1056/abf4c0) (abstract)
Quantitative prediction of elongation deformation and shape relaxation of a red blood cell under tensile and shear stresses, CB Wu and S Wang and XJ Qi and WW Yan and XJ Li, PHYSICS OF FLUIDS, 33, 111906 (2021). (DOI: 10.1063/5.0071441) (abstract)
Adsorption of Single and Multiple Graphene-Oxide Nanoparticles at a Water-Vapor Interface, S Gravelle and L Botto, LANGMUIR, 37, 13322-13330 (2021). (DOI: 10.1021/acs.langmuir.1c01902) (abstract)
Atomistic Simulations on Metal Rod Penetrating Thin Target at Nanoscale Caused by High-Speed Collision, YC Wu and JM Liu and W Xie and Q Yin and JL Shao, NANOMATERIALS, 11, 3160 (2021). (DOI: 10.3390/nano11113160) (abstract)
Multiple timescale molecular dynamics with very large time steps: avoidance of resonances, CRA Abreu and ME Tuckerman, EUROPEAN PHYSICAL JOURNAL B, 94, 231 (2021). (DOI: 10.1140/epjb/s10051-021-00226-4) (abstract)
The Crack Angle of 60 degrees Is the Most Vulnerable Crack Front in Graphene According to MD Simulations, II Alahmed and SM Altanany and I Abdulazeez and H Shoaib and AQ Alsayoud and A Abbout and Q Peng, CRYSTALS, 11, 1355 (2021). (DOI: 10.3390/cryst11111355) (abstract)
Atomic mass dependency of a localized phonon mode in SiGe alloys, SYY Chung and M Tomita and R Yokogawa and A Ogura and T Watanabe, AIP ADVANCES, 11, 115225 (2021). (DOI: 10.1063/5.0071699) (abstract)
Deformation Mechanisms of FCC-Structured Metallic Nanocrystal with Incoherent Twin Boundary, Y Tao and YF Zhao and ZX Wang and LB Fu and LH Wang, METALS, 11, 1672 (2021). (DOI: 10.3390/met11111672) (abstract)
Nanograin size effects on deformation mechanisms and mechanical properties of nickel: A molecular dynamics study, AM Barboza and IN Bastos and LCR Aliaga, MATERIALS EXPRESS, 11, 1841-1855 (2021). (DOI: 10.1166/mex.2021.2091) (abstract)
Influence of Mo Segregation at Grain Boundaries on the High Temperature Creep Behavior of Ni-Mo Alloys: An Atomistic Study, Q Li and JY Zhang and HY Tang and HW Zhang and HF Ye and YG Zheng, MATERIALS, 14, 6966 (2021). (DOI: 10.3390/ma14226966) (abstract)
Orientation Dependent Mechanical Responses and Plastic Deformation Mechanisms of ZnSe Nano Films under Nanoindentation, C Xu and FT Liu and CM Liu and P Wang and HP Liu, NANOMATERIALS, 11, 3014 (2021). (DOI: 10.3390/nano11113014) (abstract)
Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide, WG Ouyang and R Sofer and X Gao and J Hermann and A Tkatchenko and L Kronik and M Urbakh and O Hod, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 7237-7245 (2021). (DOI: 10.1021/acs.jctc.1c00782) (abstract)
Crack Length Effect on the Fracture Behavior of Single-Crystals and Bi- Crystals of Aluminum, W Velilla-Diaz and HR Zambrano, NANOMATERIALS, 11, 2783 (2021). (DOI: 10.3390/nano11112783) (abstract)
Molecular Dynamics Simulations of the Tensile Mechanical Responses of Selective Laser-Melted Aluminum with Different Crystalline Forms, Q Zeng and LJ Wang and WG Jiang, CRYSTALS, 11, 1388 (2021). (DOI: 10.3390/cryst11111388) (abstract)
Simu-D: A Simulator-Descriptor Suite for Polymer-Based Systems under Extreme Conditions, M Herranz and D Martinez-Fernandez and PM Ramos and K Foteinopoulou and NC Karayiannis and M Laso, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 12464 (2021). (DOI: 10.3390/ijms222212464) (abstract)
Microscopic and Macroscopic Fragmentation Characteristics under Hypervelocity Impact Based on MD and SPH Method, WD Wu and JM Liu and W Xie and Y Xing and JL Shao, NANOMATERIALS, 11, 2953 (2021). (DOI: 10.3390/nano11112953) (abstract)
Accessing Structural, Electronic, Transport and Mesoscale Properties of Li-GICs via a Complete DFTB Model with Machine-Learned Repulsion Potential, S Annies and C Panosetti and M Voronenko and D Mauth and C Rahe and C Scheurer, MATERIALS, 14, 6633 (2021). (DOI: 10.3390/ma14216633) (abstract)
Temperature Dependence of Conformational Relaxation of Poly(ethylene oxide) Melts, HS Kim and T Kwon and CB Park and BJ Sung, POLYMERS, 13, 4049 (2021). (DOI: 10.3390/polym13224049) (abstract)
Understanding the Radiation Resistance Mechanisms of Nanocrystalline Metals from Atomistic Simulation, L Zhang, METALS, 11, 1875 (2021). (DOI: 10.3390/met11111875) (abstract)
Structural Change of TiAl Alloy under Uniaxial Tension and Compression in the Direction: A Molecular Dynamics Study, R Arifin and F Astuti and MA Baqiya and Y Winardi and YA Wicaksono and Darminto and A Selamat, METALS, 11, 1760 (2021). (DOI: 10.3390/met11111760) (abstract)
Interactions between Dislocations and Penta-Twins in Metallic Nanocrystals, YB Chen and QS Huang and SC Zhao and HF Zhou and JW Wang, METALS, 11, 1775 (2021). (DOI: 10.3390/met11111775) (abstract)
Methodological Investigation for Hydrogen Addition to Small Cage Carbon Fullerenes, Y Tanuma and T Maekawa and C Ewels, CRYSTALS, 11, 1334 (2021). (DOI: 10.3390/cryst11111334) (abstract)
Strain Rate and Temperature Effects on Tensile Properties of Polycrystalline Cu6Sn5 by Molecular Dynamic Simulation, W Huang and KL Pan and J Zhang and YB Gong, CRYSTALS, 11, 1415 (2021). (DOI: 10.3390/cryst11111415) (abstract)
Permeability of a Zinc-Methacrylate-Based Self-Polishing Copolymer for Use in Antifouling Coating Materials by Molecular Dynamics Simulations, SH Kwon and I Lee and H Park and SG Lee, NANOMATERIALS, 11, 3141 (2021). (DOI: 10.3390/nano11113141) (abstract)
Transitioning from underdamped to overdamped behavior in theory and in Langevin simulations of desorption of a particle from a Lennard-Jones potential, A Travitz and E Mani and RG Larson, JOURNAL OF RHEOLOGY, 65, 1235-1243 (2021). (DOI: 10.1122/8.0000177) (abstract)
Biogenic Synthesis and Characterization of Antioxidant and Antimicrobial Silver Nanoparticles Using Flower Extract of Couroupita guianensis Aubl., R Singh and C Hano and F Tavanti and B Sharma, MATERIALS, 14, 6854 (2021). (DOI: 10.3390/ma14226854) (abstract)
Colloidal Shear-Thickening Fluids Using Variable Functional Star-Shaped Particles: A Molecular Dynamics Study, R Salehin and RG Xu and S Papanikolaou, MATERIALS, 14, 6867 (2021). (DOI: 10.3390/ma14226867) (abstract)
Ionic Polymer Nanocomposites Subjected to Uniaxial Extension: A Nonequilibrium Molecular Dynamics Study, A Moghimikheirabadi and AV Karatrantos and M Kroger, POLYMERS, 13, 4001 (2021). (DOI: 10.3390/polym13224001) (abstract)
Interfacial Properties of Hydrophobic Deep Eutectic Solvents with Water, HS Salehi and OA Moultos and TJH Vlugt, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 12303-12314 (2021). (DOI: 10.1021/acs.jpcb.1c07796) (abstract)
Deformation-induced phase transformation and twinning in Fe and Fe-C alloys, Y Yang and H Zhang and XQ Ou and J Gu and M Song, MATERIALS SCIENCE AND TECHNOLOGY, 37, 1246-1256 (2021). (DOI: 10.1080/02670836.2021.1992948) (abstract)
Mechanical and electronic properties of boron nitride nanosheets with graphene domains under strain, JS Lima and IS Oliveira and S Azevedo and A Freitas and CG Bezerra and LD Machado, RSC ADVANCES, 11, 35127-35140 (2021). (DOI: 10.1039/d1ra05831b) (abstract)
CO2-selective zeolitic imidazolate framework membrane on graphene oxide nanoribbons: experimental and theoretical studies, E Choi and SJ Hong and JH Chen and YJ Kim and Y Choi and O Kwon and K Eum and JI Choi and SS Jang and B Han and DW Kim, JOURNAL OF MATERIALS CHEMISTRY A, 9, 25595-25602 (2021). (DOI: 10.1039/d1ta08340f) (abstract)
Integration of a Wigner effect-based energy storage system with an advanced nuclear reactor, R Ponciroli and N Stauff and ZG Mei and P Shriwise and L Brockmeyer and Y Cao and B Feng and P Romano, NUCLEAR ENGINEERING AND DESIGN, 385, 111521 (2021). (DOI: 10.1016/j.nucengdes.2021.111521) (abstract)
Modified Embedded-Atom Interatomic Potential Parameters of the Ti-Cr Binary and Ti-Cr-N Ternary Systems, SB Ding and Y Li and YY Luo and ZM Wu and XQ Wang, FRONTIERS IN CHEMISTRY, 9, 773015 (2021). (DOI: 10.3389/fchem.2021.773015) (abstract)
Methylammonium Governs Structural and Optical Properties of Hybrid Lead Halide Perovskites through Dynamic Hydrogen Bonding, G Saleh and G Biffi and F Di Stasio and B Martin-Garcia and AL Abdelhady and L Manna and R Krahne and S Artyukhin, CHEMISTRY OF MATERIALS, 33, 8524-8533 (2021). (DOI: 10.1021/acs.chemmater.1c03035) (abstract)
Dissipative particle dynamics simulations in colloid and Interface science: a review, KP Santo and AV Neimark, ADVANCES IN COLLOID AND INTERFACE SCIENCE, 298, 102545 (2021). (DOI: 10.1016/j.cis.2021.102545) (abstract)
Cassie State Stability and Gas Restoration Capability of Superhydrophobic Surfaces with Truncated Cone-Shaped Pillars, X Han and MY Wang and RL Yan and HL Wang, LANGMUIR, 37, 12897-12906 (2021). (DOI: 10.1021/acs.langmuir.1c01909) (abstract)
Reweighted Jarzynski Sampling: Acceleration of Rare Events and Free Energy Calculation with a Bias Potential Learned from Nonequilibrium Work, KM Bal, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 6766-6774 (2021). (DOI: 10.1021/acs.jctc.1c00574) (abstract)
Localization and delocationzation of surface disordering in surface mediated melting, X Fan and XH Chen and D Pan and Y Liu and P Liu and M Li, PHYSICAL REVIEW B, 104, 134204 (2021). (DOI: 10.1103/PhysRevB.104.134204) (abstract)
Effect of styrene-butadiene-styrene copolymer on the aging resistance of asphalt: An atomistic understanding from reactive molecular dynamics simulations, DL Hu and XY Gu and BY Cui, FRONTIERS OF STRUCTURAL AND CIVIL ENGINEERING, 15, 1261-1276 (2021). (DOI: 10.1007/s11709-021-0761-5) (abstract)
Atomistic explorations of mechanisms dictating the shear thinning behavior and 3D printability of graphene flake infused epoxy inks, BS Chava and EK Thorn and S Das, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 24634-24645 (2021). (DOI: 10.1039/d1cp02321g) (abstract)
Fabrication of three-dimensional sin-shaped ripples using a multi-tip diamond tool based on the force modulation approach, YZ Wang and PF Fan and XC Luo and YQ Geng and S Goel and W Wu and G Li and YD Yan, JOURNAL OF MANUFACTURING PROCESSES, 72, 262-273 (2021). (DOI: 10.1016/j.jmapro.2021.10.032) (abstract)
Learning intermolecular forces at liquid-vapor interfaces, SP Niblett and M Galib and DT Limmer, JOURNAL OF CHEMICAL PHYSICS, 155, 164101 (2021). (DOI: 10.1063/5.0067565) (abstract)
On elemental and isotopic fractionation of noble gases in geological fluids by molecular diffusion, H Hoang and KH Ho and A Battani and M Pujol and G Galliero, GEOCHIMICA ET COSMOCHIMICA ACTA, 315, 172-184 (2021). (DOI: 10.1016/j.gca.2021.09.002) (abstract)
Molecular Simulation on Thermodynamic Swelling Behavior of Bilayer Graphene Oxide in Solvents, W Tong and DD Cui and ZJ Xu and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 24692-24701 (2021). (DOI: 10.1021/acs.jpcc.1c07542) (abstract)
Evaporation of R1234yf, R1234ze(E) and R1234ze(Z) on Cu surface: A molecular dynamics study, XX Deng and YT Xiao and QB Li and C He and SK Wang, JOURNAL OF MOLECULAR LIQUIDS, 344, 117844 (2021). (DOI: 10.1016/j.molliq.2021.117844) (abstract)
Weakly Anisotropic Dielectric Properties of Water Droplets at the Nanoscale, CC Guo and HR Qin and Y Zhu and YJ Lu, LANGMUIR, 37, 13059-13066 (2021). (DOI: 10.1021/acs.langmuir.1c02207) (abstract)
Scaling of silicon nanoparticle growth in low temperature flowing plasmas, SJ Lanham and J Polito and XT Shi and P Elvati and A Violi and MJ Kushner, JOURNAL OF APPLIED PHYSICS, 130, 163302 (2021). (DOI: 10.1063/5.0062255) (abstract)
Study of porous structure and gas permeation properties of micro- spalled metal driven by shock loading, DY Han and HW Wu and YJ Wang and XF Shi and DD Jiang and B Wu and ZY Sun and AM He and TT Zhou and P Wang, JOURNAL OF APPLIED PHYSICS, 130, 165902 (2021). (DOI: 10.1063/5.0061717) (abstract)
Graphene-mediated stabilization of surface facets on metal substrates, G Ananthakrishnan and M Surana and M Poss and JJ Yaacoub and KH Zhang and N Admal and P Pochet and S Tawfick and HT Johnson, JOURNAL OF APPLIED PHYSICS, 130, 165302 (2021). (DOI: 10.1063/5.0065107) (abstract)
Effect of inclusion on 4H-SiC during nano-scratching from an atomistic perspective, YH Huang and MC Wang and JM Li and FL Zhu, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 435402 (2021). (DOI: 10.1088/1361-648X/ac18f2) (abstract)
Atomistic Mechanics of Torn Back Folded Edges of Triangular Voids in Monolayer WS2, GH Ryu and GS Jung and H Park and RJ Chang and JH Warner, SMALL, 17, 2104238 (2021). (DOI: 10.1002/smll.202104238) (abstract)
Shear-induced mixing of granular materials featuring broad granule size distributions, J Chattoraj and NH Huy and S Aggarwal and MS Habibullah and F Farbiz, PHYSICAL REVIEW E, 104, 044910 (2021). (DOI: 10.1103/PhysRevE.104.044910) (abstract)
A method for designing tunable chiral mechanical carbon networks for energy storage, K Cai and X Li and Z Zhong and J Shi and QH Qin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 26209-26218 (2021). (DOI: 10.1039/d1cp03481b) (abstract)
Anisotropic Electrostatic Interactions in Coarse-Grained Water Models to Enhance the Accuracy and Speed-Up Factor of Mesoscopic Simulations, FM Bellussi and OM Roscioni and M Ricci and M Fasano, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 12020-12027 (2021). (DOI: 10.1021/acs.jpcb.1c07642) (abstract)
Pressure-tensor method evaluation of the interfacial tension between Gay-Berne isotropic fluid and a smooth repulsive wall, J Kaur and D Deb, SOFT MATTER, 17, 10566-10579 (2021). (DOI: 10.1039/d1sm01293b) (abstract)
Locking of Screw Dislocations in Silicon due to Core Structure Transformation, XN Huang and YJ Hu and Q An, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 24710-24718 (2021). (DOI: 10.1021/acs.jpcc.1c07600) (abstract)
Molecular dynamics simulations of ion beam irradiation on graphene/MoS2 heterostructure, X Wu and XB Zhu, SCIENTIFIC REPORTS, 11, 21113 (2021). (DOI: 10.1038/s41598-021-00582-2) (abstract)
Molecular Dynamics Modeling of Epoxy Resins Using the Reactive Interface Force Field, GM Odegard and SU Patil and PP Deshpande and K Kanhaiya and JJ Winetrout and H Heinz and SP Shah and M Maiaru, MACROMOLECULES, 54, 9815-9824 (2021). (DOI: 10.1021/acs.macromol.1c01813) (abstract)
Distribution of two-level system couplings to strain and electric fields in glasses at low temperatures, HM Carruzzo and A Bilmes and J Lisenfeld and Z Yu and B Wang and ZY Wan and JR Schmidt and CC Yu, PHYSICAL REVIEW B, 104, 134203 (2021). (DOI: 10.1103/PhysRevB.104.134203) (abstract)
Modeling Noncanonical RNA Base Pairs by a Coarse-Grained IsRNA2 Model, D Zhang and SJ Chen and RH Zhou, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11907-11915 (2021). (DOI: 10.1021/acs.jpcb.1c07288) (abstract)
Accelerating evaluation of the mobility of ionic liquid-modulated PEDOT flexible electronics using machine learning, WL Ding and YM Lu and XL Peng and H Dong and WJ Chi and XQ Yuan and ZZ Sun and HY He, JOURNAL OF MATERIALS CHEMISTRY A, 9, 25547-25557 (2021). (DOI: 10.1039/d1ta08013j) (abstract)
Molecular Dynamics Simulations of the Breathing Phase Transition of MOF Nanocrystallites II: Explicitly Modeling the Pressure Medium, L Schaper and J Keupp and R Schmid, FRONTIERS IN CHEMISTRY, 9, 757680 (2021). (DOI: 10.3389/fchem.2021.757680) (abstract)
Microstructures and Proton Networks of Ionomer Film on the Surface of Platinum Single Atom Catalyst in Polymer Electrolyte Membrane Fuel Cells, JB You and ZF Zheng and LX Luo and XJ Cheng and CH Fu and SY Shen and GH Wei and C Wang and JL Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 24240-24248 (2021). (DOI: 10.1021/acs.jpcc.1c07670) (abstract)
Molecular-Level Understanding of Efficient Thermal Transport across the Silica-Water Interface, ZH Xu and DZ Huang and TF Luo, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 24115-24125 (2021). (DOI: 10.1021/acs.jpcc.1c06571) (abstract)
Self-assembly of gradient copolymers in a selective solvent. New structures and comparison with diblock and statistical copolymers, VS Kravchenko and V Abetz and II Potemkin, POLYMER, 235, 124288 (2021). (DOI: 10.1016/j.polymer.2021.124288) (abstract)
Biaxial Stretch-Induced Crystallization of Polymers: A Molecular Dynamics Simulation Study, C Nie and F Peng and TY Xu and YW Ding and JF Sheng and W Chen and LB Li, MACROMOLECULES, 54, 9794-9803 (2021). (DOI: 10.1021/acs.macromol.1c01606) (abstract)
Sintering Rate and Mechanism of Supported Pt Nanoparticles by Multiscale Simulation, W Wang and SJ Yao and SW Deng and YB Wang and CL Qiu and CL Mao and JG Wang, LANGMUIR, 37, 12529-12538 (2021). (DOI: 10.1021/acs.langmuir.1c01628) (abstract)
Effects of roughness and radius of nanoparticles on the condensation of nanofluid structures with molecular dynamics simulation: Statistical approach, HW Cui and S Saleem and JE Jam and MH Beni and M Hekmatifar and D Toghraie and R Sabetvand, JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS, 128, 346-353 (2021). (DOI: 10.1016/j.jtice.2021.09.005) (abstract)
Fatigue crack propagation in carbon steel using RVE based model, ZX Cheng and H Wang and GR Liu, ENGINEERING FRACTURE MECHANICS, 258, 108050 (2021). (DOI: 10.1016/j.engfracmech.2021.108050) (abstract)
Diffusion in hypo-stoichiometric uranium mononitride, JJ Li and ST Murphy, PROGRESS IN NUCLEAR ENERGY, 142, 103995 (2021). (DOI: 10.1016/j.pnucene.2021.103995) (abstract)
Thermal transport in monolayer zinc-sulfide: effects of length, temperature and vacancy defects, ASMJ Islam and MS Islam and MR Islam and C Stampfl and J Park, NANOTECHNOLOGY, 32, 435703 (2021). (DOI: 10.1088/1361-6528/ac12ec) (abstract)
Laser-assisted graphene layer exfoliation from graphite slab, B Javvaji and R Vasireddi and XY Zhuang and DR Mahapatra and T Rabczuk, MOLECULAR SIMULATION, 47, 1540-1548 (2021). (DOI: 10.1080/08927022.2021.1991920) (abstract)
Odd Diffusivity of Chiral Random Motion, C Hargus and JM Epstein and KK Mandadapu, PHYSICAL REVIEW LETTERS, 127, 178001 (2021). (DOI: 10.1103/PhysRevLett.127.178001) (abstract)
Collective motion of run-and-tumble repulsive and attractive particles in one-dimensional systems, CMB Gutierrez and C Vanhille-Campos and F Alarcon and I Pagonabarraga and R Brito and C Valeriani, SOFT MATTER, 17, 10479-10491 (2021). (DOI: 10.1039/d1sm01006a) (abstract)
Origins of Acid-Gas Stability Behavior in Zeolitic Imidazolate Frameworks: The Unique High Stability of ZIF-71, K Cui and S Bhattacharyya and S Nair and JR Schmidt, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 18061-18072 (2021). (DOI: 10.1021/jacs.1c06321) (abstract)
Strain-Induced Nonlinear Frictional Behavior of Graphene Nanowall Films, Z Ji and Q Lin and ZW Huang and SL Chen and P Gong and ZZ Sun and B Shen, ACS APPLIED MATERIALS & INTERFACES, 13, 51608-51617 (2021). (DOI: 10.1021/acsami.1c11717) (abstract)
Effect of Nanorod Physical Roughness on the Aggregation and Percolation of Nanorods in Polymer Nanocomposites, SZ Lu and A Jayaraman, ACS MACRO LETTERS, 10, 1416-1422 (2021). (DOI: 10.1021/acsmacrolett.1c00503) (abstract)
Excess entropy scaling law: A potential energy landscape view, A Saliou and P Jarry and N Jakse, PHYSICAL REVIEW E, 104, 044128 (2021). (DOI: 10.1103/PhysRevE.104.044128) (abstract)
Roles of paper composition and humidity on the adhesion between paper sheet and glass: a molecular dynamics study, H Park and SH Lee and EI Morin and AC Antony, CELLULOSE (2021). (DOI: 10.1007/s10570-021-04268-w) (abstract)
Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W, AM Goryaeva and J Deres and C Lapointe and P Grigorev and TD Swinburne and JR Kermode and L Ventelon and J Baima and MC Marinica, PHYSICAL REVIEW MATERIALS, 5, 103803 (2021). (DOI: 10.1103/PhysRevMaterials.5.103803) (abstract)
Structural properties of cationic surfactant-fatty alcohol bilayers: insights from dissipative particle dynamics, M Svoboda and SMG Jimenez and A Kowalski and M Cooke and C Mendoza and M Lisal, SOFT MATTER, 17, 9967-9984 (2021). (DOI: 10.1039/d1sm00850a) (abstract)
Molecular dynamics simulations of the structure and dynamics of aqueous NaCl solutions on extended quartz surfaces, Y Yao and Q Li and ML Lai and Q Wu and YY Mo and Q Li and B Liu and HJ Luo, JOURNAL OF APPLIED PHYSICS, 130, 154701 (2021). (DOI: 10.1063/5.0062080) (abstract)
Reduced Ionic Conductivity but Enhanced Local Ionic Conductivity in Nanochannels, K Zhou and SP Jiao and Y Chen and HS Qin and YL Liu, LANGMUIR, 37, 12577-12585 (2021). (DOI: 10.1021/acs.langmuir.1c01876) (abstract)
Relationship between Atomic Structure, Composition, and Dielectric Constant in Zr-SiO2 Glasses, SA Sheikholeslam and J Lopez-Zorrilla and H Manzano and S Pourtavakoli and A Ivanov, ACS OMEGA, 6, 28561-28568 (2021). (DOI: 10.1021/acsomega.1c02533) (abstract)
Building blocks for autonomous computing materials: Dimers, trimers, and tetramers, XF Wei and YN Zhao and Y Zhuang and R Hernandez, JOURNAL OF CHEMICAL PHYSICS, 155, 154704 (2021). (DOI: 10.1063/5.0064988) (abstract)
Properties of aqueous 1,4-dioxane solution via molecular dynamics, I Bakulin and N Kondratyuk and A Lankin and G Norman, JOURNAL OF CHEMICAL PHYSICS, 155, 154501 (2021). (DOI: 10.1063/5.0059337) (abstract)
Roughening Transition and Quasi-continuous Melting of Monolayers of Ultra-long Alkanes: Why Bulk Polymer Melting Is Strongly First-Order, RB Zhang and WS Fall and KW Hall and GA Gehring and XB Zeng and G Ungar, MACROMOLECULES, 54, 10135-10149 (2021). (DOI: 10.1021/acs.macromol.1c01377) (abstract)
Generalized Method for Charge-Transfer Equilibration in Reactive Molecular Dynamics, T Gergs and F Schmidt and T Mussenbrock and J Trieschmann, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 6691-6704 (2021). (DOI: 10.1021/acs.jctc.1c00382) (abstract)
Mechanical properties and scaling laws of polycrystalline CuZr shape memory alloy, YH Zhang and JJ Li and YQ Hu and SH Ding and FY Du and R Xia, JOURNAL OF APPLIED PHYSICS, 130, 155106 (2021). (DOI: 10.1063/5.0065441) (abstract)
Computational investigation of deformation mechanisms at the atomistic scale of metallic glass-graphene composites (MGGCs), A Agrawal and R Mirzaeifar, JOURNAL OF APPLIED PHYSICS, 130, 155105 (2021). (DOI: 10.1063/5.0062050) (abstract)
Learning Electron Densities in the Condensed Phase, AM Lewis and A Grisafi and M Ceriotti and M Rossi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 7203-7214 (2021). (DOI: 10.1021/acs.jctc.1c00576) (abstract)
Effect of vacancy concentration on the lattice thermal conductivity of CH3NH3PbI3: a molecular dynamics study, SN Hong and CJ Yu and UG Jong and SH Choe and YH Kye, RSC ADVANCES, 11, 34015-34023 (2021). (DOI: 10.1039/d1ra05393k) (abstract)
Tuning star architecture to control mechanics properties and impact resistance of polymer thin films, A Giuntoli and S Keten, CELL REPORTS PHYSICAL SCIENCE, 2, 100596 (2021). (DOI: 10.1016/j.xcrp.2021.100596) (abstract)
Role of local chemical fluctuations in the shock dynamics of medium entropy alloy CoCrNi, ZC Xie and WR Jian and SZ Xu and IJ Beyerlein and XQ Zhang and ZH Wang and XH Yao, ACTA MATERIALIA, 221, 117380 (2021). (DOI: 10.1016/j.actamat.2021.117380) (abstract)
Packing polymorphism, odd-even alternation and thermotropic phase transitions in N-,O-diacylethanolamines with varying N-acyl chains. A combined experimental and computational study, ST Reddy and D Sivaramakrishna and K Mamatha and M Sharma and MJ Swamy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 25264-25277 (2021). (DOI: 10.1039/d1cp03704h) (abstract)
Insights into the Molecular Competitive Adsorption Mechanism of CH4/CO2 in a Kerogen Matrix in the Presence of Moisture, Salinity, and Ethane, JW Li and YZ Wang and ZX Chen and SS Rahman, LANGMUIR, 37, 12732-12745 (2021). (DOI: 10.1021/acs.langmuir.1c02274) (abstract)
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Thermodynamic anomalies in silicon and the relationship to the phase diagram, D Fijan and M Wilson, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 425404 (2021). (DOI: 10.1088/1361-648X/ac16f5) (abstract)
Thermomechanical properties and frictional contact behavior of oxygen doped DLC film through molecular dynamics simulation, NMR Shah and JG Song and CD Yeo, DIAMOND AND RELATED MATERIALS, 120, 108653 (2021). (DOI: 10.1016/j.diamond.2021.108653) (abstract)
Four-dimensional chromosome reconstruction elucidates the spatiotemporal reorganization of the mammalian X chromosome, A Lappala and CY Wang and A Kriz and H Michalk and K Tan and JT Lee and KY Sanbonmatsu, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2107092118 (2021). (DOI: 10.1073/pnas.2107092118) (abstract)
Amorphous Silica Slab Models with Variable Surface Roughness and Silanol Density for Use in Simulations of Dynamics and Catalysis, PN Wimalasiri and NP Nguyen and HS Senanayake and BB Laird and WH Thompson, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 23418-23434 (2021). (DOI: 10.1021/acs.jpcc.1c06580) (abstract)
Influence of Magnesium on the Structure of Complex Multicomponent Silicates: Insights from Molecular Simulations and Neutron Scattering Experiments, N Bisbrouck and M Micoulaut and JM Delaye and M Bertani and T Charpentier and S Gin and F Angeli, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11761-11776 (2021). (DOI: 10.1021/acs.jpcb.1c06990) (abstract)
Amphiphilicity of Intricate Layered Graphene/g-C3N4 Nanosheets, A Priyadarsini and BS Mallik, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11697-11708 (2021). (DOI: 10.1021/acs.jpcb.1c05609) (abstract)
Integrin-based mechanosensing through conformational deformation, TP Driscoll and TC Bidone and SJ Ahn and AL Yu and A Groisman and GA Voth and MA Schwartz, BIOPHYSICAL JOURNAL, 120, 4349-4359 (2021). (DOI: 10.1016/j.bpj.2021.09.010) (abstract)
Mechanism and Prediction of Hydrogen Embrittlement in fcc Stainless Steels and High Entropy Alloys, X Zhou and A Tehranchi and WA Curtin, PHYSICAL REVIEW LETTERS, 127, 175501 (2021). (DOI: 10.1103/PhysRevLett.127.175501) (abstract)
Molecular dynamics of ionic polymer-metal composites, A Truszkowska and M Porfiri, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20200408 (2021). (DOI: 10.1098/rsta.2020.0408) (abstract)
Molecular dynamics lattice gas equilibrium distribution function for Lennard-Jones particles, A Pachalieva and AJ Wagner, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20200404 (2021). (DOI: 10.1098/rsta.2020.0404) (abstract)
Microscale modelling of dielectrophoresis assembly processes, A Tiribocchi and A Montessori and M Lauricella and F Bonaccorso and KA Brown and S Succi, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20200407 (2021). (DOI: 10.1098/rsta.2020.0407) (abstract)
Data-driven simulation and characterisation of gold nanoparticle melting, C Zeni and K Rossi and T Pavloudis and J Kioseoglou and S de Gironcoli and RE Palmer and F Baletto, NATURE COMMUNICATIONS, 12, 6056 (2021). (DOI: 10.1038/s41467-021-26199-7) (abstract)
Role of chemical disorder and local ordering on defect evolution in high-entropy alloys, SJ Zhao, PHYSICAL REVIEW MATERIALS, 5, 103604 (2021). (DOI: 10.1103/PhysRevMaterials.5.103604) (abstract)
Structural Aspects of the Superionic Transition in AX(2) Compounds With the Fluorite Structure, PCM Fossati and A Chartier and A Boulle, FRONTIERS IN CHEMISTRY, 9, 723507 (2021). (DOI: 10.3389/fchem.2021.723507) (abstract)
Molecular Dynamics Modeling of Kaolinite Particle Associations, E Volkova and AKN Nair and J Engelbrecht and U Schwingenschlogl and SY Sun and G Stenchikov, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 24126-24136 (2021). (DOI: 10.1021/acs.jpcc.1c06598) (abstract)
Thermal Transport in Multidimensional Silicon-Graphene Hybrid Nanostructures, W Gong and R Garg and RQ Guo and S Lee and T Cohen- Karni and S Shen, ACS APPLIED MATERIALS & INTERFACES, 13, 50206-50212 (2021). (DOI: 10.1021/acsami.1c08093) (abstract)
The influence of twin boundary on lattice thermal conductivity of thermoelectric InSb, YP Ran and ZT Lu and XL Zhang and WJ Li and B Duan and PC Zhai and GD Li, APPLIED PHYSICS LETTERS, 119, 161601 (2021). (DOI: 10.1063/5.0068007) (abstract)
Substitutional synthesis of sub-nanometer InGaN/GaN quantum wells with high indium content, IG Vasileiadis and L Lymperakis and A Adikimenakis and A Gkotinakos and V Devulapalli and CH Liebscher and M Androulidaki and R Hubner and T Karakostas and A Georgakilas and P Komninou and E Dimakis and GP Dimitrakopulos, SCIENTIFIC REPORTS, 11, 20606 (2021). (DOI: 10.1038/s41598-021-99989-0) (abstract)
Efficient prediction of elastic properties of Ti0.5Al0.5N at elevated temperature using machine learning interatomic potential, F Tasnadi and F Bock and J Tidholm and AV Shapeev and IA Abrikosov, THIN SOLID FILMS, 737, 138927 (2021). (DOI: 10.1016/j.tsf.2021.138927) (abstract)
Influence of surface stress on the mechanical response of nanoporous metals studied by an atomistically informed continuum model, AJ Klomp and A Stukowski and R Muller and K Albe and F Diewald, ACTA MATERIALIA, 221, 117373 (2021). (DOI: 10.1016/j.actamat.2021.117373) (abstract)
Experimental Evidence of Long-Lived Electric Fields of Ionic Liquid Bilayers, M Belotti and X Lyu and LK Xu and P Halat and N Darwish and DS Silvester and C Goh and EI Izgorodina and ML Coote and S Ciampi, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 17431-17440 (2021). (DOI: 10.1021/jacs.1c06385) (abstract)
Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies, M Krynski and M Rossi, NPJ COMPUTATIONAL MATERIALS, 7, 169 (2021). (DOI: 10.1038/s41524-021-00638-x) (abstract)
High-dimensional neural network potentials for magnetic systems using spin-dependent atom-centered symmetry functions, M Eckhoff and J Behler, NPJ COMPUTATIONAL MATERIALS, 7, 170 (2021). (DOI: 10.1038/s41524-021-00636-z) (abstract)
Quantifying Anionic Diffusion in 2D Halide Perovskite Lateral Heterostructures, SC Zhang and ZY Lin and EZ Shi and BP Finkenauer and Y Gao and AJ Pistone and K Ma and BM Savoie and LT Dou, ADVANCED MATERIALS, 33, 2105183 (2021). (DOI: 10.1002/adma.202105183) (abstract)
Revealing the role of hydrogen bonding interactions and supramolecular complexes in lignin dissolution by deep eutectic solvents, QW Li and Y Dong and KD Hammond and CX Wan, JOURNAL OF MOLECULAR LIQUIDS, 344, 117779 (2021). (DOI: 10.1016/j.molliq.2021.117779) (abstract)
Understanding the Effect of Heterogeneous Particle Functionalization on Graft-Matrix Wetting and Structure in Polymer Nanocomposites Containing Grafted Nanoparticles Using Multiscale Modeling and Simulation, U Kapoor and A Kulshreshtha and SC Brown and A Jayaraman, ACS APPLIED POLYMER MATERIALS, 3, 5642-5655 (2021). (DOI: 10.1021/acsapm.1c00953) (abstract)
Systematic coarse-graining of epoxy resins with machine learning- informed energy renormalization, A Giuntoli and NK Hansoge and A van Beek and ZX Meng and W Chen and S Keten, NPJ COMPUTATIONAL MATERIALS, 7, 168 (2021). (DOI: 10.1038/s41524-021-00634-1) (abstract)
Head-on Collision of Two Nanodroplets on a Solid Surface: A Molecular Dynamics Simulation Study, P Mao and S Gao and W Liu and ZC Liu, LANGMUIR, 37, 12346-12355 (2021). (DOI: 10.1021/acs.langmuir.1c01849) (abstract)
Influence of Onion-like Carbonaceous Particles on the Aggregation Process of Hydrocarbons, XQ Zhou and ZS Meng and S Picaud and M Devel and J Carrete and GKH Madsen and YL Zhou and Z Wang, ACS OMEGA, 6, 27898-27904 (2021). (DOI: 10.1021/acsomega.1c03571) (abstract)
Critical currents in conventional Josephson junctions with grain boundaries, MA Sulangi and L Bettmann and TA Weingartner and N Pokhrel and E Patrick and M Law and A Kreisel and PJ Hirschfeld, JOURNAL OF APPLIED PHYSICS, 130, 143901 (2021). (DOI: 10.1063/5.0060784) (abstract)
Interaction between dilute water vapor and dodecane thiol ligated Au nanoparticles: Hydrated structure and pair potential of mean force, MN Martinez and AG Smith and LM Nowack and BH Lin and SA Rice, JOURNAL OF CHEMICAL PHYSICS, 155, 144902 (2021). (DOI: 10.1063/5.0065718) (abstract)
Nucleation rates from small scale atomistic simulations and transition state theory, KM Bal, JOURNAL OF CHEMICAL PHYSICS, 155, 144111 (2021). (DOI: 10.1063/5.0063398) (abstract)
Microscopic interactions and emerging elasticity in model soft particulate gels, M Bantawa and WA Fontaine-Seiler and PD Olmsted and E Del Gado, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 414001 (2021). (DOI: 10.1088/1361-648X/ac14f6) (abstract)
Reproducibility of atomistic friction computer experiments: a molecular dynamics simulation study, S Stephan and M Dyga and IA Alhafez and J Lenhard and HM Urbassek and H Hasse, MOLECULAR SIMULATION, 47, 1509-1521 (2021). (DOI: 10.1080/08927022.2021.1987430) (abstract)
Effects of precipitate on the phase transformation of single-crystal NiTi alloy under thermal and mechanical loads: A molecular dynamics study, S Ataollahi and MJ Mahtabi, MATERIALS TODAY COMMUNICATIONS, 29, 102859 (2021). (DOI: 10.1016/j.mtcomm.2021.102859) (abstract)
Mechanisms of surface nanostructuring of Al2O3 and MgO by grazing incidence irradiation with swift heavy ions, M Karlusic and RA Rymzhanov and JH O'Connell and L Brockers and KT Luketic and Z Siketic and S Fazinic and P Dubcek and M Jaksic and G Provatas and N Medvedev and AE Volkov and M Schleberger, SURFACES AND INTERFACES, 27, 101508 (2021). (DOI: 10.1016/j.surfin.2021.101508) (abstract)
Domain Formation in Charged Polymer Vesicles, K Chakraborty and P Khatua and W Shinoda and SM Loverde, MACROMOLECULES, 54, 9258-9267 (2021). (DOI: 10.1021/acs.macromol.1c00762) (abstract)
Adsorption of Epoxy Oligomers on Iron Oxide Surfaces: The Importance of Surface Treatment and the Role of Entropy, CR Wand and S Gibbon and FR Siperstein, LANGMUIR, 37, 12409-12418 (2021). (DOI: 10.1021/acs.langmuir.1c02015) (abstract)
Determining Sequence-Dependent DNA Oligonucleotide Hybridization and Dehybridization Mechanisms Using Coarse-Grained Molecular Simulation, Markov State Models, and Infrared Spectroscopy, MS Jones and B Ashwood and A Tokmakoff and AL Ferguson, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 17395-17411 (2021). (DOI: 10.1021/jacs.1c05219) (abstract)
Kinetic Selectivity of SF6 during Formation and Dissociation of SF6 + N-2 Hydrates and Its Significance in Hydrate-Based Greenhouse Gas Separation, G Ko and W Go and Y Seo, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 9, 14152-14160 (2021). (DOI: 10.1021/acssuschemeng.1c04376) (abstract)
Effects of Al on crack propagation in titanium alloys and the governing toughening mechanism, H Zhang and XQ Ou and XY Zhang and HG Yan and KC Zhou and M Song, MECHANICS OF MATERIALS, 163, 104107 (2021). (DOI: 10.1016/j.mechmat.2021.104107) (abstract)
An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants, G Schmitz and O Yonder and B Schnieder and R Schmid and C Hattig, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 2264-2282 (2021). (DOI: 10.1002/jcc.26757) (abstract)
Mitigating amorphization in superhard boron carbide by microalloying- induced stacking fault formation, Q An, PHYSICAL REVIEW MATERIALS, 5, 103602 (2021). (DOI: 10.1103/PhysRevMaterials.5.103602) (abstract)
Equilibrium properties of warm dense deuterium calculated by the wave packet molecular dynamics and density functional theory method, Y Lavrinenko and PR Levashov and DV Minakov and IV Morozov and IA Valuev, PHYSICAL REVIEW E, 104, 045304 (2021). (DOI: 10.1103/PhysRevE.104.045304) (abstract)
Sliding dynamics of ring chain on a knotted polymer in rotaxane, FC Guo and K Li and JX Wu and YX Wang and LX Zhang, POLYMER, 235, 124226 (2021). (DOI: 10.1016/j.polymer.2021.124226) (abstract)
A qualitative understanding of high intensity mechanical shearing and exfoliation of graphite nanoplatelets in a three-body contact using molecular dynamic simulations, W Nishad and S Subbiah and N Swaminathan, JOURNAL OF MANUFACTURING PROCESSES, 71, 645-652 (2021). (DOI: 10.1016/j.jmapro.2021.09.051) (abstract)
Heterogeneous Dynamics of Polymer Melts Exerted by Chain Loops Anchored on the Substrate: Insights from Molecular Dynamics Simulation, K Gao and HH Zhao and YC Wang and HX Wan and ZY Zhang and ZD Chen and GY Hou and J Liu and LQ Zhang, LANGMUIR, 37, 12290-12303 (2021). (DOI: 10.1021/acs.langmuir.1c01678) (abstract)
Selective Fluoride Transport in Subnanometer TiO2 Pores, XC Zhou and M Heiranian and MQ Yang and R Epsztein and K Gong and CE White and S Hu and JH Kim and M Elimelech, ACS NANO, 15, 16828-16838 (2021). (DOI: 10.1021/acsnano.1c07210) (abstract)
Reactive Molecular Dynamics Simulation of Epoxy for the Full Cross- Linking Process, SU Patil and SP Shah and M Olaya and PP Deshpande and M Maiaru and GM Odegard, ACS APPLIED POLYMER MATERIALS, 3, 5788-5797 (2021). (DOI: 10.1021/acsapm.1c01024) (abstract)
Quasi-Isotropically Thermal Conductive, Highly Transparent, Insulating and Super-Flexible Polymer Films Achieved by Cross Linked 2D Hexagonal Boron Nitride Nanosheets, LL An and R Gu and B Zhong and JL Wang and JY Zhang and YL Yu, SMALL, 17, 2101409 (2021). (DOI: 10.1002/smll.202101409) (abstract)
Automated free-energy calculation from atomistic simulations, S Menon and Y Lysogorskiy and J Rogal and R Drautz, PHYSICAL REVIEW MATERIALS, 5, 103801 (2021). (DOI: 10.1103/PhysRevMaterials.5.103801) (abstract)
Time-resolved optical probing of the non-equilibrium supercritical state in molecular media under ns laser-plasma impact, E Mareev and N Minaev and E Epifanov and I Tsymbalov and A Sviridov and V Gordienko, OPTICS EXPRESS, 29, 33592-33601 (2021). (DOI: 10.1364/OE.441690) (abstract)
Atomistic simulation of volumetric properties of epoxy networks: effect of monomer length, KS Khare and CF Abrams, SOFT MATTER, 17, 9957-9966 (2021). (DOI: 10.1039/d1sm01128f) (abstract)
Generating Shear Flows without Moving Parts by Thermo-osmosis in Heterogeneous Nanochannels, X Wang and MC Liu and DW Jing and O Prezhdo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 10099-10105 (2021). (DOI: 10.1021/acs.jpclett.1c02795) (abstract)
Rippling Ferroic Phase Transition and Domain Switching In 2D Materials, Y Yang and HX Zong and J Sun and XD Ding, ADVANCED MATERIALS, 33, 2103469 (2021). (DOI: 10.1002/adma.202103469) (abstract)
Structural characteristics of liquid iron with various carbon contents based on atomic simulation, CH Jiang and KJ Li and JL Zhang and MM Sun and ZS Bi, JOURNAL OF MOLECULAR LIQUIDS, 342, 116957 (2021). (DOI: 10.1016/j.molliq.2021.116957) (abstract)
A particle-continuum coupling method for multiscale simulations of viscoelastic-viscoplastic amorphous glassy polymers, WY Zhao and P Steinmann and S Pfaller, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 122, 7431-7451 (2021). (DOI: 10.1002/nme.6836) (abstract)
The effect of interface angle on the thermal conductivity of Si/Ge superlattices, YG Liu and GL Ren and A Chernatynskiy and XF Zhao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 23225-23232 (2021). (DOI: 10.1039/d1cp03544d) (abstract)
Modulating the thermal conductivity of crystalline nylon by tuning hydrogen bonds through structure poling, SC Deng and DK Ma and GZ Zhang and N Yang, JOURNAL OF MATERIALS CHEMISTRY A, 9, 24472-24479 (2021). (DOI: 10.1039/d1ta05519d) (abstract)
Flow reduction of hydrocarbon liquid in silica nanochannel: Insight from many-body dissipative particle dynamics simulations, Q Rao and YD Xia and JY Li and M Deo and Z Li, JOURNAL OF MOLECULAR LIQUIDS, 344, 117673 (2021). (DOI: 10.1016/j.molliq.2021.117673) (abstract)
Ground-state energy of quasi-free positrons in non-polar fluids, E Cheng and D Cocks and RP McEachran, JOURNAL OF CHEMICAL PHYSICS, 155, 134103 (2021). (DOI: 10.1063/5.0063440) (abstract)
Comparative Study of Carbon Force Fields for the Simulation of Carbon Onions, A Aghajamali and A Karton, AUSTRALIAN JOURNAL OF CHEMISTRY, 74, 709-714 (2021). (DOI: 10.1071/CH21172) (abstract)
Molecular simulations of interfacial systems: challenges, applications and future perspectives, M Lbadaoui-Darvas and G Garberoglio and KS Karadima and MNDS Cordeiro and A Nenes and S Takahama, MOLECULAR SIMULATION (2021). (DOI: 10.1080/08927022.2021.1980215) (abstract)
Morphology of graphene flakes in Ni-graphene nanocomposites and its influence on hardness: An atomistic study, VH Vardanyan and HM Urbassek, CARBON, 185, 660-668 (2021). (DOI: 10.1016/j.carbon.2021.09.065) (abstract)
Deformation mechanism of bimodal nanotwinned Cu-Ag alloy with grain boundary affect zone segregation, F Zhang and G Li and JQ Zhou, MATERIALS TODAY COMMUNICATIONS, 29, 102856 (2021). (DOI: 10.1016/j.mtcomm.2021.102856) (abstract)
Atomistic characterization of the dispersed liquid droplet in immiscible Al-Pb alloy, XM Ma and HT Liang and WL Lu and X Zhang and ZY Yu and Y Yang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 15, 2993-3004 (2021). (DOI: 10.1016/j.jmrt.2021.09.089) (abstract)
Charge-Driven Self-Assembly of Polyelectrolyte-Grafted Nanoparticles in Solutions, RP Pothukuchi and VK Prajapat and M Radhakrishna, LANGMUIR, 37, 12007-12015 (2021). (DOI: 10.1021/acs.langmuir.1c01571) (abstract)
Influence of Ionic Interaction Strength on Glass Formation of an Ion- Containing Polymer Melt, ZY Yang and XL Xu and WS Xu, MACROMOLECULES, 54, 9587-9601 (2021). (DOI: 10.1021/acs.macromol.1c01719) (abstract)
Untangling the physics of water transport in boron nitride nanotubes, S Mistry and R Pillai and D Mattia and MK Borg, NANOSCALE, 13, 18096-18102 (2021). (DOI: 10.1039/d1nr04794a) (abstract)
Effect of graphitic anode surface functionalization on the structure and dynamics of electrolytes at the interface, S Rustam and NN Intan and J Pfaendtner, JOURNAL OF CHEMICAL PHYSICS, 155, 134702 (2021). (DOI: 10.1063/5.0066268) (abstract)
Effects of salinity and shear stress on clay deformation: A molecular dynamics study, H Dashtian and S Bakhshian, JOURNAL OF CHEMICAL PHYSICS, 155, 134304 (2021). (DOI: 10.1063/5.0062919) (abstract)
Lattice-dynamics-based descriptors for interfacial heat transfer across two-dimensional carbon-based nanostructures, SM Hatam-Lee and K Gordiz and A Rajabpour, JOURNAL OF APPLIED PHYSICS, 130, 135106 (2021). (DOI: 10.1063/5.0055708) (abstract)
High-temperature phonon transport properties of SnSe from machine- learning interatomic potential, H Liu and X Qian and H Bao and CY Zhao and XK Gu, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 405401 (2021). (DOI: 10.1088/1361-648X/ac13fd) (abstract)
Thermo-mechanical properties of different structures of BC2N, AE Senturk, MOLECULAR SIMULATION, 47, 1493-1501 (2021). (DOI: 10.1080/08927022.2021.1986221) (abstract)
Deciphering the molecular mechanism of water boiling at heterogeneous interfaces, K Karalis and D Zahn and NI Prasianakis and B Niceno and SV Churakov, SCIENTIFIC REPORTS, 11, 19858 (2021). (DOI: 10.1038/s41598-021-99229-5) (abstract)
Frank-van der Merwe growth in bilayer graphene, HZ Wang and ZP Yao and GS Jung and QC Song and M Hempel and T Palacios and G Chen and MJ Buehler and A Aspuru-Guzik and J Kong, MATTER, 4, 3339-3353 (2021). (DOI: 10.1016/j.matt.2021.08.017) (abstract)
The computational study of moisture effect on mechanical behavior of baghdadite matrix via molecular dynamics approach, WJ Bu and R Sabetvand and M Hekmatifar and SM Alizadeh and A Arefpour and D Toghraie and CH Su and HC Nguyen and A Khan, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 15, 2828-2836 (2021). (DOI: 10.1016/j.jmrt.2021.09.108) (abstract)
Stiffness of Fluid and Gel Phase Lipid Nanovesicles: Weighting the Contributions of Membrane Bending Modulus and Luminal Pressurization, A Ridolfi and L Caselli and M Baldoni and C Montis and F Mercuri and D Berti and F Valle and M Brucale, LANGMUIR, 37, 12027-12037 (2021). (DOI: 10.1021/acs.langmuir.1c01660) (abstract)
Strongly Anisotropic Thermomechanical Response to Shock Wave Loading in Oriented Samples of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-trinitrobenzene, P Zhao and MP Kroonblawd and N Mathew and T Sewell, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 22747-22765 (2021). (DOI: 10.1021/acs.jpcc.1c05139) (abstract)
Elucidating the Mechanism of Nitrogen Doping in Graphene Oxide: Structural Evolution of Dopants and the Role of Oxygen, S Bawari and MN Nair and J Mondal and TN Narayanan, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 22547-22553 (2021). (DOI: 10.1021/acs.jpcc.1c06270) (abstract)
Salt-Water System under Diamond Confinement, K Suraj and A Goswami and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 22283-22294 (2021). (DOI: 10.1021/acs.jpcc.1c06410) (abstract)
A dual polymer composite of poly(3-hexylthiophene) and poly(3,4-ethylenedioxythiophene) hybrid surface heterojunction with g-C3N4 for enhanced photocatalytic hydrogen evolution, HL Bao and XD Chen and R Yuan and C Zhang and SA Xu, RSC ADVANCES, 11, 32671-32679 (2021). (DOI: 10.1039/d1ra05527e) (abstract)
Nonlinear ion mobility at high electric field strengths in the perovskites SrTiO3 and CH3NH3PbI3, D Kemp and RA De Souza, PHYSICAL REVIEW MATERIALS, 5, 105401 (2021). (DOI: 10.1103/PhysRevMaterials.5.105401) (abstract)
Computational design of double-layer cathode coatings in all-solid- state batteries, CH Wang and K Aoyagi and T Mueller, JOURNAL OF MATERIALS CHEMISTRY A, 9, 23206-23213 (2021). (DOI: 10.1039/d1ta04987a) (abstract)
Atomistic insight into the solid-solid phase transitions in iron nanotube: A molecular dynamics study, T Ruan and BJ Wang and Y Li and C Xu, MATERIALS TODAY COMMUNICATIONS, 29, 102833 (2021). (DOI: 10.1016/j.mtcomm.2021.102833) (abstract)
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Evolution of microstructure and tensile strength of Cansas-II SiC fibers under air oxidizing atmosphere, XH Chen and ZG Sun and X Han and XM Niu and YD Song, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 41, 7585-7600 (2021). (DOI: 10.1016/j.jeurceramsoc.2021.07.067) (abstract)
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Modulating Water Slip Using Atomic-Scale Defects: Friction on Realistic Hexagonal Boron Nitride Surfaces, A Seal and AG Rajan, NANO LETTERS, 21, 8008-8016 (2021). (DOI: 10.1021/acs.nanolett.1c02208) (abstract)
Influence of Surface Defects on the Thermal Conductivity of Hexagonal Boron Nitride/Poly(dimethylsiloxane) Nanocomposites: A Molecular Dynamics Simulation, WF Zhang and HX Li and HY Jiang and HY Wu and YL Lu and XY Zhao and L Liu and YY Gao and LQ Zhang, LANGMUIR, 37, 12038-12048 (2021). (DOI: 10.1021/acs.langmuir.1c01697) (abstract)
Understanding Grain Boundary Electrical Resistivity in Cu: The Effect of Boundary Structure, H Bishara and S Lee and T Brink and M Ghidelli and G Dehm, ACS NANO, 15, 16607-16615 (2021). (DOI: 10.1021/acsnano.1c06367) (abstract)
Modification mechanism of collaborative ions implanted into 4H-SiC by atomic simulation and experiment, Q Kang and XD Fang and C Wu and H Sun and B Tian and LB Zhao and SL Wang and ZD Jiang and N Zhu and R Maeda and MJ Zhang and YJ Lv, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 212, 106832 (2021). (DOI: 10.1016/j.ijmecsci.2021.106832) (abstract)
The mobility of small, over-pressurized helium bubbles in tungsten at 2000 K, ZJ Bergstrom and D Perez and E Martinez, JOURNAL OF NUCLEAR MATERIALS, 557, 153306 (2021). (DOI: 10.1016/j.jnucmat.2021.153306) (abstract)
Chain conformations and phase separation in polymer solutions with varying solvent quality, YS Huang and SF Cheng, JOURNAL OF POLYMER SCIENCE, 59, 2819-2831 (2021). (DOI: 10.1002/pol.20210526) (abstract)
Extension of PC-SAFT equation of state to include mineral surface effect in fluid properties using molecular dynamic simulation, SA Goltapeh and S Abdolahi and R Miri and H Hellevang, SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS, 48, 101624 (2021). (DOI: 10.1016/j.seta.2021.101624) (abstract)
Strain engineering 2D MoS2 with thin film stress capping layers, T Pena and SA Chowdhury and A Azizimanesh and A Sewaket and H Askari and SM Wu, 2D MATERIALS, 8, 045001 (2021). (DOI: 10.1088/2053-1583/ac08f2) (abstract)
Flat band properties of twisted transition metal dichalcogenide homo- and heterobilayers of MoS2, MoSe2, WS2 and WSe2, V Vitale and K Atalar and AA Mostofi and J Lischner, 2D MATERIALS, 8, 045010 (2021). (DOI: 10.1088/2053-1583/ac15d9) (abstract)
GPU acceleration of DEMO particle exhaust simulations, S Varoutis and C Tantos and C Day, PLASMA PHYSICS AND CONTROLLED FUSION, 63, 104001 (2021). (DOI: 10.1088/1361-6587/ac172b) (abstract)
Molecular Dynamics Simulations of Shock Propagation and Spallation in Amorphous Polymers, MAN Dewapriya and RE Miller, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 88, 101005 (2021). (DOI: 10.1115/1.4051238) (abstract)
Experimental and Molecular Dynamics Simulation-Based Investigations on Hydrogen Embrittlement Behavior of Chromium Electroplated 4340 Steel, O Dogan and MF Kapci and V Esat and B Bal, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 143, 041010 (2021). (DOI: 10.1115/1.4051400) (abstract)
Characterization of structure evolution of Ti-O clusters in molten iron, L He and HG Li and MH Liang and W Zhang and K Han and QJ Zhai, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 075006 (2021). (DOI: 10.1088/1361-651X/ac1f86) (abstract)
Molecular dynamics study on water evaporation/condensation parameters, G Skarbalius and A Dziugys and E Misiulis and R Navakas, MICROFLUIDICS AND NANOFLUIDICS, 25, 81 (2021). (DOI: 10.1007/s10404-021-02482-3) (abstract)
Investigation of structural evolution in the Cu-Zr metallic glass at cryogenic temperatures by using molecular dynamics simulations, AA Deshmukh and JG Bhatt and PM Gade and S Pal, JOURNAL OF MOLECULAR MODELING, 27, 286 (2021). (DOI: 10.1007/s00894-021-04886-y) (abstract)
Impact of crystalline-amorphous interface on shock response of metallic glass Al90Sm10/crystalline Al nanolaminates, S Mishra and KV Reddy and S Pal, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 774 (2021). (DOI: 10.1007/s00339-021-04929-4) (abstract)
RNA polymerase II is required for spatial chromatin reorganization following exit from mitosis, S Zhang and N Ubelmesser and N Josipovic and G Forte and JA Slotman and M Chiang and H Gothe and EG Gusmao and C Becker and J Altmuller and AB Houtsmuller and V Roukos and KS Wendt and D Marenduzzo and A Papantonis, SCIENCE ADVANCES, 7, eabg8205 (2021). (DOI: 10.1126/sciadv.abg8205) (abstract)
Pressure-tailored lithium deposition and dissolution in lithium metal batteries, CC Fang and BY Lu and G Pawar and MH Zhang and DY Cheng and SR Chen and M Ceja and JM Doux and H Musrock and M Cai and B Liaw and YS Meng, NATURE ENERGY, 6, 987-994 (2021). (DOI: 10.1038/s41560-021-00917-3) (abstract)
Complex small-world regulatory networks emerge from the 3D organisation of the human genome, CA Brackley and N Gilbert and D Michieletto and A Papantonis and MCF Pereira and PR Cook and D Marenduzzo, NATURE COMMUNICATIONS, 12, 5756 (2021). (DOI: 10.1038/s41467-021-25875-y) (abstract)
Highest resolution chemical imaging based on secondary ion mass spectrometry performed on the helium ion microscope, JN Audinot and P Philipp and O De Castro and A Biesemeier and QH Hoang and T Wirtz, REPORTS ON PROGRESS IN PHYSICS, 84, 105901 (2021). (DOI: 10.1088/1361-6633/ac1e32) (abstract)
Performance prediction of nanoscale thermal cloak by molecular dynamics, J Zhang and HC Zhang and HM Wang and CZ Xu and Q Wang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 790 (2021). (DOI: 10.1007/s00339-021-04942-7) (abstract)
Compressive properties and behavior of copper nanowires wrapped by carbon nanotube, B Fu and ZH Zhang and LR Li and XM Qin and X Ye, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 787 (2021). (DOI: 10.1007/s00339-021-04935-6) (abstract)
Electronic energy loss assessment in theoretical modeling of primary radiation damage in tungsten, F Cheng and QR Zheng and YG Li and CG Zhang and Z Zeng, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 32, 2150134 (2021). (DOI: 10.1142/S0129183121501345) (abstract)
Anomalous interfacial dynamics of single proton charges in binary aqueous solutions, J Comtet and A Rayabharam and E Glushkov and M Zhang and A Avsar and K Watanabe and T Taniguchi and NR Aluru and A Radenovic, SCIENCE ADVANCES, 7, eabg8568 (2021). (DOI: 10.1126/sciadv.abg8568) (abstract)
Computing grain boundary diagrams of thermodynamic and mechanical properties, CZ Hu and YW Li and ZY Yu and J Luo, NPJ COMPUTATIONAL MATERIALS, 7, 159 (2021). (DOI: 10.1038/s41524-021-00625-2) (abstract)
Imaging the short-lived hydroxyl-hydronium pair in ionized liquid water, MF Lin and N Singh and S Liang and M Mo and JPF Nunes and K Ledbetter and J Yang and M Kozina and S Weathersby and X Shen and AA Cordones and TJA Wolf and CD Pemmaraju and M Ihme and XJ Wang, SCIENCE, 374, 92-+ (2021). (DOI: 10.1126/science.abg3091) (abstract)
Structure and shock properties of amorphous silica predicted by a metal-organic framework force field, H Wang and JL Zhao and B Wang and HJ Qi and JD Shao, OPTICAL MATERIALS EXPRESS, 11, 3433-3444 (2021). (DOI: 10.1364/OME.434145) (abstract)
A new approach to thermal responsivity and hydrodynamics of poly(N-isopropylacrylamide) in aqueous solution: all-atom and mesoscopic simulations, S Rasouli and MR Moghbeli and SM Hashemianzadeh, MATERIALS RESEARCH EXPRESS, 8, 105301 (2021). (DOI: 10.1088/2053-1591/ac29f8) (abstract)
Molecular dynamics study of phase transformations in NiTi shape memory alloy embedded with precipitates, JY Chen and DH Huo and HK Yeddu, MATERIALS RESEARCH EXPRESS, 8, 106508 (2021). (DOI: 10.1088/2053-1591/ac2b57) (abstract)
Challenges in modelling diffusiophoretic transport, S Ramirez- Hinestrosa and D Frenkel, EUROPEAN PHYSICAL JOURNAL B, 94, 199 (2021). (DOI: 10.1140/epjb/s10051-021-00209-5) (abstract)
Non-equilibrium evaporation: 1D benchmark problem for single gas, IA Graur and EY Gatapova and M Wolf and MA Batueva, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 181, 121997 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121997) (abstract)
Anomalous Impact of Surface Wettability on Leidenfrost Effect at Nanoscale, Y Wang and XX Yu and X Wan and N Yang and CC Deng, CHINESE PHYSICS LETTERS, 38, 094401 (2021). (DOI: 10.1088/0256-307X/38/9/094401) (abstract)
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Spallation Characteristics of Single Crystal Aluminum with Copper Nanoparticles Based on Atomistic Simulations, DD Jiang and PY Chen and P Wang and AM He, NANOMATERIALS, 11, 2603 (2021). (DOI: 10.3390/nano11102603) (abstract)
Mechanical Properties and Deformation Mechanisms of Graphene Foams with Bi-Modal Sheet Thickness by Coarse-Grained Molecular Dynamics Simulations, SG Liu and MD Lyu and C Wang, MATERIALS, 14, 5622 (2021). (DOI: 10.3390/ma14195622) (abstract)
MD simulation of two-temperature model in ion irradiation of 3C-SiC: Effects of electronic and nuclear stopping coupling, ion energy and crystal orientation, JT Wu and ZW Xu and JL Zhao and M Rommel and K Nordlund and F Ren and FZ Fang, JOURNAL OF NUCLEAR MATERIALS, 557, 153313 (2021). (DOI: 10.1016/j.jnucmat.2021.153313) (abstract)
Grand Canonical Monte Carlo Simulations to Determine the Optimal Interlayer Distance of a Graphene Slit-Shaped Pore for Adsorption of Methane, Hydrogen and their Equimolar Mixture, J Vekeman and D Bahamon and IG Cuesta and N Faginas-Lago and J Sanchez-Marin and AS de Meras and LF Vega, NANOMATERIALS, 11, 2534 (2021). (DOI: 10.3390/nano11102534) (abstract)
Strain hardening in molecular crystal cyclotetramethylene- tetranitramine (beta-HMX): a theoretical evaluation, M Khan and CR Picu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 075010 (2021). (DOI: 10.1088/1361-651X/ac22ed) (abstract)
Drug delivery by SiC nanotubes as nanocarriers for anti-cancer drugs: investigation of drug encapsulation and system stability using molecular dynamics simulation, A Faizi and Z Kalantar and SM Hashemianzadeh, MATERIALS RESEARCH EXPRESS, 8, 105012 (2021). (DOI: 10.1088/2053-1591/ac3107) (abstract)
Construction of an n-Body Potential for Revealing the Atomic Mechanism for Direct Alloying of Immiscible Tungsten and Copper, T Zeng and F Li and Y Huang, MATERIALS, 14, 5988 (2021). (DOI: 10.3390/ma14205988) (abstract)
Initial Stage Carbonization of gamma-Fe(100) Surface in C2H2 under High Temperature: A Molecular Dynamic Simulation, Y Sun and L Wang and H Wang and ZQ He and LH Yang and XF Chen, MATERIALS, 14, 5957 (2021). (DOI: 10.3390/ma14205957) (abstract)
Studies on Aggregated Nanoparticles Steering during Deep Brain Membrane Crossing, AK Hoshiar and SD Javan and TA Le and MRH Yazdi and J Yoon, NANOMATERIALS, 11, 2754 (2021). (DOI: 10.3390/nano11102754) (abstract)
Hydrophobicity and Charge Distribution Effects in the Formation of Bioorganoclays, P Grancic and DN Tunega, MINERALS, 11, 1102 (2021). (DOI: 10.3390/min11101102) (abstract)
Structural and Dynamical Behaviour of Colloids with Competing Interactions Confined in Slit Pores, H Serna and WT Gozdz and EG Noya, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 11050 (2021). (DOI: 10.3390/ijms222011050) (abstract)
Molecular Dynamics Study on Water Flow Behaviour inside Planar Nanochannel Using Different Temperature Control Strategies, G Skarbalius and A Dziugys and E Misiulis and R Navakas and P Vilkinis and J Sereika and N Pedisius, ENERGIES, 14, 6843 (2021). (DOI: 10.3390/en14206843) (abstract)
Critical Thickness of Free-Standing Nanothin Films Made of Melted Polyethylene Chains via Molecular Dynamics, JA Gonzalez-Mijangos and E Lima and R Guerra-Gonzalez and FI Ramirez-Zavaleta and JL Rivera, POLYMERS, 13, 3515 (2021). (DOI: 10.3390/polym13203515) (abstract)
Effect of Excess Atomic Volume on Crack Evolution in a Deformed Iron Single Crystal, DS Kryzhevich and AV Korchuganov and KP Zolnikov, MATERIALS, 14, 6124 (2021). (DOI: 10.3390/ma14206124) (abstract)
Insights into Nanomechanical Behavior and Molecular Mechanisms in Bombyx Mori Silk Fibroin in Saline Environment Using Molecular Dynamics Analysis, M Patel and DK Dubey and SP Singh, MACROMOLECULAR RESEARCH, 29, 694-712 (2021). (DOI: 10.1007/s13233-021-9084-6) (abstract)
Atomic Insights into Fracture Characteristics of Twisted Tri-Layer Graphene, H Shoaib and Q Peng and AQ Alsayoud, CRYSTALS, 11, 1202 (2021). (DOI: 10.3390/cryst11101202) (abstract)
Mechanism of Spontaneous Surface Modifications on Polycrystalline Cu Due to Electric Fields, K Kuppart and S Vigonski and A Aabloo and Y Wang and F Djurabekova and A Kyritsakis and V Zadin, MICROMACHINES, 12, 1178 (2021). (DOI: 10.3390/mi12101178) (abstract)
Molecular Dynamics Simulation of Homogeneous Nucleation and Growth of Supercooled Al Liquid, T Zhou and ZP Bao, NANO, 16, 2150132 (2021). (DOI: 10.1142/S1793292021501320) (abstract)
Soft-Landing Dynamic Analysis of a Manned Lunar Lander Em-Ploying Energy Absorption Materials of Carbon Nanotube Buckypaper, Q Yuan and H Chen and H Nie and G Zheng and C Wang and LK Hao, MATERIALS, 14, 6202 (2021). (DOI: 10.3390/ma14206202) (abstract)
United-Atom Molecular Dynamics Study of the Mechanical and Thermomechanical Properties of an Industrial Epoxy, R Maicas and I Yungerman and YB Weber and S Srebnik, POLYMERS, 13, 3443 (2021). (DOI: 10.3390/polym13193443) (abstract)
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Atomistic calculations of thermal conductivity in films made from graphene sheets for electron emitter applications, SN Sami and R Islam and RP Joshi, AIP ADVANCES, 11, 105310 (2021). (DOI: 10.1063/5.0062044) (abstract)
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Molecular dynamics investigation of structure evolution and thermodynamics of Ni-Fe nanoparticles during inert gas condensation, B Li and L Pan and CA Liu and X Zhang, JOURNAL OF MOLECULAR MODELING, 27, 288 (2021). (DOI: 10.1007/s00894-021-04908-9) (abstract)
Quantifying the impact of vibrational nonequilibrium in plasma catalysis: insights from a molecular dynamics model of dissociative chemisorption, KM Bal and EC Neyts, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 394004 (2021). (DOI: 10.1088/1361-6463/ac113a) (abstract)
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Practical atomistic models of carbon fiber surfaces with tuneable topology and topography, F Vukovic and TR Walsh, COMPOSITES SCIENCE AND TECHNOLOGY, 216, 109049 (2021). (DOI: 10.1016/j.compscitech.2021.109049) (abstract)
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Molecular dynamics simulation of waxy deposition in crude oil system, K Wang and B Peng and RN Zhao and HM Xu and F Yan, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150246 (2021). (DOI: 10.1142/S0217979221502465) (abstract)
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Size-sieving separation of hard-sphere gases at low concentrations through cylindrically porous membranes, Y Yu and K Zhang, SOFT MATTER, 17, 10025-10031 (2021). (DOI: 10.1039/d1sm01158h) (abstract)
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Ozark Graphene Nanopore for Efficient Water Desalination, ZL Cao and G Markey and AB Farimani, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11256-11263 (2021). (DOI: 10.1021/acs.jpcb.1c06327) (abstract)
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On the role of ion potential energy in low energy HiPIMS deposition: An atomistic simulation, M Kateb and JT Gudmundsson and P Brault and A Manolescu and S Ingvarsson, SURFACE & COATINGS TECHNOLOGY, 426, 127726 (2021). (DOI: 10.1016/j.surfcoat.2021.127726) (abstract)
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Molecular dynamic simulation of polyhedral oligomeric silsesquioxane porphyrin molecules: Self-assembly and influence on morphology, P Loman-Cortes and DJ Jacobs and JL Vivero-Escoto, MATERIALS TODAY COMMUNICATIONS, 29, 102815 (2021). (DOI: 10.1016/j.mtcomm.2021.102815) (abstract)
Data-driven magneto-elastic predictions with scalable classical spin- lattice dynamics, S Nikolov and MA Wood and A Cangi and JB Maillet and MC Marinica and AP Thompson and MP Desjarlais and J Tranchida, NPJ COMPUTATIONAL MATERIALS, 7, 153 (2021). (DOI: 10.1038/s41524-021-00617-2) (abstract)
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Superlubric polycrystalline graphene interfaces, X Gao and WG Ouyang and M Urbakh and O Hod, NATURE COMMUNICATIONS, 12, 5694 (2021). (DOI: 10.1038/s41467-021-25750-w) (abstract)
On incipient plasticity in the vicinity of grain boundaries in aluminum bicrystals: Experimental and simulation nanoindentation study, LA Barrales-Mora and Y Tokuda and DA Molodov and S Tsurekawa, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 828, 142100 (2021). (DOI: 10.1016/j.msea.2021.142100) (abstract)
Effect of an external electric field on the diffusion of oxygen ions in zirconium dioxide doped with yttrium oxide. Molecular dynamics study, AV Rozhkov and SK Ignatov and EV Suleimanov, SOLID STATE IONICS, 371, 115758 (2021). (DOI: 10.1016/j.ssi.2021.115758) (abstract)
Orientation independent heat transport characteristics of diamond/copper interface with ion beam bombardment, KM Yang and ZY Zhang and HH Zhao and BH Yang and BA Zhong and NQ Chen and J Song and C Chen and DW Tang and J Zhu and Y Liu and TX Fan, ACTA MATERIALIA, 220, 117283 (2021). (DOI: 10.1016/j.actamat.2021.117283) (abstract)
Pressure Effects on the Relaxation of an Excited Ethane Molecule in High-Pressure Bath Gases, ZR Hren and CR Lazarock and TA Vincent and LA Rivera-Rivera and AF Wagner, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 8680-8690 (2021). (DOI: 10.1021/acs.jpca.1c05838) (abstract)
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Molecular dynamics simulations of inelastic x-ray scattering from shocked copper, O Karnbach and PG Heighway and D McGonegle and RE Rudd and G Gregori and JS Wark, JOURNAL OF APPLIED PHYSICS, 130, 125901 (2021). (DOI: 10.1063/5.0057044) (abstract)
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The microscopic mechanism of bulk melting of ice, C Moritz and PL Geissler and C Dellago, JOURNAL OF CHEMICAL PHYSICS, 155, 124501 (2021). (DOI: 10.1063/5.0064380) (abstract)
Molecular dynamics simulation of the behavior of typical radiation defects under stress gradient field in tungsten, JZ Fang and LX Liu and N Gao and WY Hu and HQ Deng, JOURNAL OF APPLIED PHYSICS, 130, 125103 (2021). (DOI: 10.1063/5.0059748) (abstract)
Salt dependent phase behavior of intrinsically disordered proteins from a coarse-grained model with explicit water and ions, A Garaizar and JR Espinosa, JOURNAL OF CHEMICAL PHYSICS, 155, 125103 (2021). (DOI: 10.1063/5.0062687) (abstract)
Cavity-mediated cooperative shear transformation in metallic glasses, BB Fan and Y Huang and MZ Li, JOURNAL OF APPLIED PHYSICS, 130, 125104 (2021). (DOI: 10.1063/5.0060278) (abstract)
Atomistic simulation of nanoindentation response of dual-phase nanocrystalline CoCrFeMnNi high-entropy alloy, YH Qiu and YM Qi and HY Zheng and TW He and ML Feng, JOURNAL OF APPLIED PHYSICS, 130, 125102 (2021). (DOI: 10.1063/5.0057591) (abstract)
From regular arrays of liquid metal nano-islands to single crystalline biatomic-layer gallium film: Molecular dynamics and first principle study, X Zhang and HJ Zhang and ZW Zong and Z Li and XM Chen, JOURNAL OF APPLIED PHYSICS, 130, 124304 (2021). (DOI: 10.1063/5.0063858) (abstract)
Dual adaptive sampling and machine learning interatomic potentials for modeling materials with chemical bond hierarchy, HL Yang and YF Zhu and ET Dong and YB Wu and J Yang and WQ Zhang, PHYSICAL REVIEW B, 104, 094310 (2021). (DOI: 10.1103/PhysRevB.104.094310) (abstract)
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Does the Structural Water within Gypsum Remain Crystalline at the Aqueous Interface?, H Songen and A Silvestri and T Roshni and S Klassen and R Bechstein and P Raiteri and JD Gale and A Kuhnle, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 21670-21677 (2021). (DOI: 10.1021/acs.jpcc.1c06213) (abstract)
Friction and Adhesion Govern Yielding of Disordered Nanoparticle Packings: A Multiscale Adhesive Discrete Element Method Study, XH Liu and JA Lefever and D Lee and J Zhang and RW Carpick and J Li, NANO LETTERS, 21, 7989-7997 (2021). (DOI: 10.1021/acs.nanolett.1c01952) (abstract)
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Atomically Thin Bilayer Janus Membranes for Cryo-electron Microscopy, LM Zheng and N Liu and Y Liu and N Li and JC Zhang and CZ Wang and WQ Zhu and YA Chen and DC Ying and J Xu and Z Yang and XY Gao and JL Tang and XG Wang and ZB Liang and RQ Zou and YZ Li and P Gao and XD Wei and HW Wang and HL Peng, ACS NANO, 15, 16562-16571 (2021). (DOI: 10.1021/acsnano.1c06233) (abstract)
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Molecular insight into the oil displacement mechanism of gas flooding in deep oil reservoir, CM Xiong and SJ Li and B Ding and XF Geng and J Zhang and YG Yan, CHEMICAL PHYSICS LETTERS, 783, 139044 (2021). (DOI: 10.1016/j.cplett.2021.139044) (abstract)
Graphene Origami-Enabled Auxetic Metallic Metamaterials: An Atomistic Insight, SY Zhao and YY Zhang and YH Zhang and J Yang and S Kitipornchai, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 212, 106814 (2021). (DOI: 10.1016/j.ijmecsci.2021.106814) (abstract)
Phonon thermal transport in diamond and lonsdaleite: A comparative study of empirical potentials, LP Shi and XL Ma and YS Zhong and MW Li and WL Yin and L Yang and XD He, DIAMOND AND RELATED MATERIALS, 120, 108618 (2021). (DOI: 10.1016/j.diamond.2021.108618) (abstract)
Dissipative particle dynamics simulations of H-shaped diblock copolymer self-assembly in solvent, AL Harmat and SJ Nikkhah and M Sammalkorpi, POLYMER, 233, 124198 (2021). (DOI: 10.1016/j.polymer.2021.124198) (abstract)
Reaction Dynamics Study of Hypergolic Bipropellants: Azide Amine and Dinitrogen Tetroxide, JS Zhao and ZY Huang and GF Jin and MN Gao and HX Zhu, PROPELLANTS EXPLOSIVES PYROTECHNICS, 46, 1679-1686 (2021). (DOI: 10.1002/prep.202100168) (abstract)
Mechanical ductile detwinning in CH3NH3PbI3 perovskite, L Yang and JJ Liu and YW Lin and K Xu and XZ Cao and ZS Zhang and JY Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 21863-21873 (2021). (DOI: 10.1039/d1cp02109e) (abstract)
Insights into the high-sulphur aging of sintered silver nanoparticles: An experimental and ReaxFF study, D Hu and TJ Gu and Z Cui and S Vollebregt and XJ Fan and GQ Zhang and JJ Fan, CORROSION SCIENCE, 192, 109846 (2021). (DOI: 10.1016/j.corsci.2021.109846) (abstract)
Effects of moisture, salinity and ethane on the competitive adsorption mechanisms of CH4/CO2 with applications to coalbed reservoirs: A molecular simulation study, JW Li and YZ Wang and ZX Chen and SS Rahman, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 95, 104151 (2021). (DOI: 10.1016/j.jngse.2021.104151) (abstract)
Micromechanical model of nanoparticle compaction and shock waves in metal powders, AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 147, 103102 (2021). (DOI: 10.1016/j.ijplas.2021.103102) (abstract)
Mechanical properties and pore size distribution in athermal porous glasses, S Niyogi and B Sen Gupta, SOFT MATTER, 17, 9716-9724 (2021). (DOI: 10.1039/d1sm01223a) (abstract)
Rational Tuning of Ultramicropore Dimensions in MOF-74 for Size- Selective Separation of Light Hydrocarbons, BL Suh and T Hyun and DY Koh and J Kim, CHEMISTRY OF MATERIALS, 33, 7686-7692 (2021). (DOI: 10.1021/acs.chemmater.1c01657) (abstract)
Impact of metal/ceramic interactions on interfacial shear strength: Study of Cr/TiN using a new modified embedded-atom potential, N Dhariwal and AM Miraz and WJ Meng and BR Ramachandran and CD Wick, MATERIALS & DESIGN, 210, 110120 (2021). (DOI: 10.1016/j.matdes.2021.110120) (abstract)
Impact of Nanoscale Morphology on Charge Carrier Delocalization and Mobility in an Organic Semiconductor, M Ellis and H Yang and S Giannini and OG Ziogos and J Blumberger, ADVANCED MATERIALS, 33, 2104852 (2021). (DOI: 10.1002/adma.202104852) (abstract)
Ultrahigh thermal conductivity in three-dimensional covalent organic frameworks, H Ma and Z Aamer and ZT Tian, MATERIALS TODAY PHYSICS, 21, 100536 (2021). (DOI: 10.1016/j.mtphys.2021.100536) (abstract)
Highly Intrinsic Thermally Conductive Electrospinning Film with Intermolecular Interaction, HT Zheng and GJ Xu and K Wu and L Feng and RG Zhang and YL Bao and H Wang and KX Wang and ZC Qu and J Shi, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 21580-21587 (2021). (DOI: 10.1021/acs.jpcc.1c04919) (abstract)
The influences of electric field intensity and driving force on the slip behaviour of water flow in a nanochannel, QW Liu and DZ Wang and M Yu and B Cong and XP Yu, PLOS ONE, 16, e0257589 (2021). (DOI: 10.1371/journal.pone.0257589) (abstract)
Durotaxis of Passive Nanoparticles on Elastic Membranes, I Palaia and A Paraschiv and VE Debets and C Storm and A Saric, ACS NANO, 15, 15794-15802 (2021). (DOI: 10.1021/acsnano.1c02777) (abstract)
Prediction of the Interfacial Properties of High-Performance Polymers and Flattened CNT-Reinforced Composites Using Molecular Dynamics, PP Deshpande and MS Radue and P Gaikwad and S Bamane and SU Patil and WA Pisani and GM Odegard, LANGMUIR, 37, 11526-11534 (2021). (DOI: 10.1021/acs.langmuir.1c01800) (abstract)
Methylammonium Triiodide for Defect Engineering of High-Efficiency Perovskite Solar Cells, EA Alharbi and A Krishna and TP Baumeler and M Dankl and GC Fish and F Eickemeyer and O Ouellette and P Ahlawat and V Skorjanc and E John and BW Yang and L Pfeifer and CE Avalos and LF Pan and M Mensi and PA Schouwink and JE Moser and A Hagfeldt and U Rothlisberger and SM Zakeeruddin and M Gratzel, ACS ENERGY LETTERS, 6, 3650-3660 (2021). (DOI: 10.1021/acsenergylett.1c01754) (abstract)
Understanding liquid-liquid equilibria in binary mixtures of hydrocarbons with a thermally robust perarylphosphonium-based ionic liquid, SRP Bandlamudi and JL McGehee and AD Mando and M Soltani and CH Turner and JH Davis and KN West and BD Rabideau, RSC ADVANCES, 11, 31328-31338 (2021). (DOI: 10.1039/d1ra06268a) (abstract)
Nanoscale Topological Morphology Transition and Controllable Thermal Conductivity of Wrinkled Hexagonal Boron Nitride: Implications for Thermal Manipulation and Management, R Qiu and XX Yu and D Wang and S Zhang and DD Kang and JY Dai, ACS APPLIED NANO MATERIALS, 4, 10665-10673 (2021). (DOI: 10.1021/acsanm.1c02101) (abstract)
Thermoelectric Performance Enhanced by Destructive Quantum Interference in Nanoporous Carbon Nanotube Based Junctions, J Wang and D Wu and L Huang and XH Cao and ZK Ding and YJ Zeng and NN Luo and LM Tang and KQ Chen, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 15, 2100400 (2021). (DOI: 10.1002/pssr.202100400) (abstract)
Breakdown of the Stokes-Einstein relation in supercooled liquids: A cage-jump perspective, R Pastore and T Kikutsuji and F Rusciano and N Matubayasi and K Kim and F Greco, JOURNAL OF CHEMICAL PHYSICS, 155, 114503 (2021). (DOI: 10.1063/5.0059622) (abstract)
A Model Electron Transfer Reaction in Confined Aqueous Solution, JF Olivieri and D Laage and JT Hynes, CHEMPHYSCHEM, 22, 2247-2255 (2021). (DOI: 10.1002/cphc.202100351) (abstract)
Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation, MZ Dehaghani and F Yousefi and F Seidi and B Bagheri and AH Mashhadzadeh and G Naderi and A Esmaeili and O Abida and S Habibzadeh and MR Saeb and M Rybachuk, SCIENTIFIC REPORTS, 11, 18753 (2021). (DOI: 10.1038/s41598-021-98222-2) (abstract)
Intrinsic and extrinsic effects on the fracture toughness of ductile metallic glasses, H Li and QX Pei and ZD Sha and PS Branicio, MECHANICS OF MATERIALS, 162, 104066 (2021). (DOI: 10.1016/j.mechmat.2021.104066) (abstract)
True driving force and characteristics of water transport in osmotic membranes, LF Song and M Heiranian and M Elimelech, DESALINATION, 520, 115360 (2021). (DOI: 10.1016/j.desal.2021.115360) (abstract)
Coarse-Grained Modeling of On-Surface Self-Assembly of Mixtures Comprising Di-Substituted Polyphenyl-Like Compounds and Metal Atoms of Different Sizes, L Baran, ACS OMEGA, 6, 25193-25200 (2021). (DOI: 10.1021/acsomega.1c02857) (abstract)
CHARMM-GUI Membrane Builder for Lipid Nanoparticles with Ionizable Cationic Lipids and PEGylated Lipids, S Park and YK Choi and S Kim and J Lee and W Im, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 5192-5202 (2021). (DOI: 10.1021/acs.jcim.1c00770) (abstract)
Thermophysical properties of water using reactive force fields, OR Gittus and F Bresme, JOURNAL OF CHEMICAL PHYSICS, 155, 114501 (2021). (DOI: 10.1063/5.0057868) (abstract)
Structural analysis of disordered dimer packings, E Kurban and A Baule, SOFT MATTER, 17, 8877-8890 (2021). (DOI: 10.1039/d1sm00960e) (abstract)
Mechanism of amorphous phase stabilization in ultrathin films of monoatomic phase change material, D Dragoni and J Behler and M Bernasconi, NANOSCALE, 13, 16146-16155 (2021). (DOI: 10.1039/d1nr03432d) (abstract)
Thermal transport in van der Waals graphene/boron-nitride structure: a molecular dynamics study, MS Alborzi and A Rajabpour, EUROPEAN PHYSICAL JOURNAL PLUS, 136, 959 (2021). (DOI: 10.1140/epjp/s13360-021-01901-2) (abstract)
Effect of twin boundary on mechanical behavior of Cr26Mn20Fe20Co20Ni14 high-entropy alloy by molecular dynamics simulation, TZ Shen and HY Song and MR An, ACTA PHYSICA SINICA, 70 (2021). (DOI: 10.7498/aps.70.20210324) (abstract)
Molecular dynamics simulation of polyamide-based materials-A review, S Krishna and I Sreedhar and CM Patel, COMPUTATIONAL MATERIALS SCIENCE, 200, 110853 (2021). (DOI: 10.1016/j.commatsci.2021.110853) (abstract)
Formation of Stable Schwarz Crystals in Polycrystalline Copper at the Grain Size Limit, ZH Jin and XY Li and K Lu, PHYSICAL REVIEW LETTERS, 127, 136101 (2021). (DOI: 10.1103/PhysRevLett.127.136101) (abstract)
Using Neural Network Force Fields to Ascertain the Quality of Ab Initio Simulations of Liquid Water, A Torres and LS Pedroza and M Fernandez- Serra and AR Rocha, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10772-10778 (2021). (DOI: 10.1021/acs.jpcb.1c04372) (abstract)
Formation mechanism of < 111 > interstitial dislocation loops from irradiation-induced C15 clusters in tungsten, LX Liu and N Gao and YC Chen and RY Qiu and WY Hu and F Gao and HQ Deng, PHYSICAL REVIEW MATERIALS, 5, 093605 (2021). (DOI: 10.1103/PhysRevMaterials.5.093605) (abstract)
Unveiling relaxation and crystal nucleation interplay in supercooled germanium liquid, AO Tipeev and JP Rino and ED Zanotto, ACTA MATERIALIA, 220, 117303 (2021). (DOI: 10.1016/j.actamat.2021.117303) (abstract)
Microstructural effects on the dynamical relaxation of glasses and glass composites: A molecular dynamics study, GJ Lyu and JC Qiao and Y Yao and YJ Wang and J Morthomas and C Fusco and D Rodney, ACTA MATERIALIA, 220, 117293 (2021). (DOI: 10.1016/j.actamat.2021.117293) (abstract)
Molecular Dynamics Simulations of Polyamide-6 Composite with Covalently Bonded Graphene Network for Thermal Conductivity Enhancement, SH Chen and L Gorbatikh and D Seveno, ACS APPLIED NANO MATERIALS, 4, 10799-10809 (2021). (DOI: 10.1021/acsanm.1c02241) (abstract)
Role of local chemical fluctuations in the melting of medium entropy alloy CoCrNi, WR Jian and L Wang and WB Bi and SZ Xu and IJ Beyerlein, APPLIED PHYSICS LETTERS, 119, 121904 (2021). (DOI: 10.1063/5.0064299) (abstract)
Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport, ZY Fan and ZZ Zeng and CZ Zhang and YZ Wang and KK Song and HK Dong and Y Chen and TA Nissila, PHYSICAL REVIEW B, 104, 104309 (2021). (DOI: 10.1103/PhysRevB.104.104309) (abstract)
The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries, TZ Hou and KD Fong and JY Wang and KA Persson, CHEMICAL SCIENCE, 12, 14740-14751 (2021). (DOI: 10.1039/d1sc04265c) (abstract)
Faster Diffusion of Oxygen Along Dislocations in (La,Sr)MnO3+delta Is a Space-Charge Phenomenon, JM Borgers and J Kler and K Ran and E Larenz and TE Weirich and R Dittmann and RA De Souza, ADVANCED FUNCTIONAL MATERIALS, 31, 2105647 (2021). (DOI: 10.1002/adfm.202105647) (abstract)
Determining the bound water content of montmorillonite from molecular simulations, SQ Zhang and HF Pei, ENGINEERING GEOLOGY, 294, 106353 (2021). (DOI: 10.1016/j.enggeo.2021.106353) (abstract)
Local molecular environment drives speciation and reactivity of ion complexes in concentrated salt solution, N Rampal and HW Wang and D Biriukov and AB Brady and JC Neuefeind and M Predota and AG Stack, JOURNAL OF MOLECULAR LIQUIDS, 340, 116898 (2021). (DOI: 10.1016/j.molliq.2021.116898) (abstract)
Growth and self-jumping of single condensed droplet on nanostructured surfaces: A molecular dynamics simulation, JH Pu and SK Wang and J Sun and W Wang and HS Wang, JOURNAL OF MOLECULAR LIQUIDS, 340, 116902 (2021). (DOI: 10.1016/j.molliq.2021.116902) (abstract)
Molecular-level evaluation of ionic transport under external electric fields in biological dielectric liquids, LY Dan and K Zhang and ZY Huang and FP Wang and Q Wang and J Li, JOURNAL OF MOLECULAR LIQUIDS, 340, 116883 (2021). (DOI: 10.1016/j.molliq.2021.116883) (abstract)
Hydrogenation of TiO2 nanosheets and nanoparticles: typical reduction stages and orientation-related anisotropic disorder, PR Zheng and LS Zhang and XF Zhang and YJ Ma and JP Qian and YY Jiang and H Li, JOURNAL OF MATERIALS CHEMISTRY A, 9, 22603-22614 (2021). (DOI: 10.1039/d1ta05774j) (abstract)
Molecular dynamics study of self-propelled droplet on different surfaces, B Xu and S Wang and ZQ Chen, CHEMICAL PHYSICS LETTERS, 782, 139029 (2021). (DOI: 10.1016/j.cplett.2021.139029) (abstract)
Multiscale modeling and maximizing the thermal conductivity of Polyamide-6 reinforced by highly entangled graphene flakes, SH Chen and D Seveno and L Gorbatikh, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 151, 106632 (2021). (DOI: 10.1016/j.compositesa.2021.106632) (abstract)
Predicting the Conformation of Organic Catalysts Grafted on Silica Surfaces with Different Numbers of Tethering Chains: The Silicopodality Concept, I Miletto and C Ivaldi and E Gianotti and G Paul and F Travagin and GB Giovenzana and A Fraccarollo and D Marchi and L Marchese and M Cossi, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 21199-21210 (2021). (DOI: 10.1021/acs.jpcc.1c06150) (abstract)
Effect of the Base-Pair Sequence on B-DNA Thermal Conductivity, V Mahalingam and D Harursampath, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10652-10656 (2021). (DOI: 10.1021/acs.jpcb.1c04318) (abstract)
Parameter-free quantitative simulation of high-dose microstructure and hydrogen retention in ion-irradiated tungsten, DR Mason and F Granberg and M Boleininger and T Schwarz-Selinger and K Nordlund and SL Dudarev, PHYSICAL REVIEW MATERIALS, 5, 095403 (2021). (DOI: 10.1103/PhysRevMaterials.5.095403) (abstract)
Pseudoelastic deformation in Mo-based refractory multi-principal element alloys, A Sharma and P Singh and T Kirk and VI Levitas and PK Liaw and G Balasubramanian and R Arroyave and DD Johnson, ACTA MATERIALIA, 220, 117299 (2021). (DOI: 10.1016/j.actamat.2021.117299) (abstract)
Topology Automated Force-Field Interactions (TAFFI): A Framework for Developing Transferable Force Fields, B Seo and ZY Lin and QY Zhao and MA Webb and BM Savoie, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 5013-5027 (2021). (DOI: 10.1021/acs.jcim.1c00491) (abstract)
Modeling Liquid Water by Climbing up Jacob's Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials, CY Zhang and FJ Tang and MH Chen and JH Xu and LF Zhang and DY Qiu and JP Perdew and ML Klein and XF Wu, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11444-11456 (2021). (DOI: 10.1021/acs.jpcb.1c03884) (abstract)
Measurement and analysis of GPU-accelerated applications with HPCToolkit, KR Zhou and L Adhianto and J Anderson and A Cherian and D Grubisic and M Krentel and YM Liu and XZ Meng and J Mellor-Crummey, PARALLEL COMPUTING, 108, 102837 (2021). (DOI: 10.1016/j.parco.2021.102837) (abstract)
Sharing the Load: Stress Redistribution Governs Fracture of Polymer Double Networks, J Tauber and L Rovigatti and S Dussi and J van der Gucht, MACROMOLECULES, 54, 8563-8574 (2021). (DOI: 10.1021/acs.macromol.1c01275) (abstract)
Electrical Conductivity of Aqueous NaCl at High Pressure and Low Temperature: Application to Deep Subsurface Oceans of Icy Moons, YL Pan and WJ Yong and RA Secco, GEOPHYSICAL RESEARCH LETTERS, 48, e2021GL094020 (2021). (DOI: 10.1029/2021GL094020) (abstract)
Thermal Conductivity of Silicate Liquid Determined by Machine Learning Potentials, J Deng and L Stixrude, GEOPHYSICAL RESEARCH LETTERS, 48, e2021GL093806 (2021). (DOI: 10.1029/2021GL093806) (abstract)
Tunable Photoswitching in Norbornadiene (NBD)/Quadricyclane (QC) - Fullerene Hybrids, P Lorenz and F Wullschlager and A Ruter and B Meyer and A Hirsch, CHEMISTRY-A EUROPEAN JOURNAL, 27, 14501-14507 (2021). (DOI: 10.1002/chem.202102109) (abstract)
Statistical analysis on nanostructure-mechanical property relations for xSiO(2)-(1-x)Al2O3 aluminosilicate glass with voids and inclusions, YH Wu and WS Yu and SP Shen, CERAMICS INTERNATIONAL, 47, 29584-29597 (2021). (DOI: 10.1016/j.ceramint.2021.07.128) (abstract)
Radial variations in mechanical behaviour and fibrillar structure in annulus fibrosus has foundations at molecular length-scale: Insights from molecular dynamics simulations of type I and type II collagen molecules, S Bhattacharya and DK Dubey, JOURNAL OF MATERIALS RESEARCH, 36, 3407-3425 (2021). (DOI: 10.1557/s43578-021-00376-2) (abstract)
Direct method for MD simulations of collision-induced absorption: Application to an Ar-Xe gas mixture, W Fakhardji and P Szabo and M Gustafsson, JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 276, 107926 (2021). (DOI: 10.1016/j.jqsrt.2021.107926) (abstract)
Controlling solvent quality by time: Self-avoiding sprints in nonequilibrium polymerization, M Bley and U Baul and J Dzubiella, PHYSICAL REVIEW E, 104, 034501 (2021). (DOI: 10.1103/PhysRevE.104.034501) (abstract)
Controllable Coalescence Dynamics of Nanodroplets on Textured Surfaces Decorated with Well-Designed Wrinkled Nanostructures: A Molecular Dynamics Study, T Li and LS Zhang and H Li, LANGMUIR, 37, 11414-11421 (2021). (DOI: 10.1021/acs.langmuir.1c02052) (abstract)
Impacting-bouncing nanodroplets on superhydrophobic surfaces under electric fields, R Liu and YB Wang and SW Yang and HW Liu and YR Yang and XD Wang and DJ Lee, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 629, 127513 (2021). (DOI: 10.1016/j.colsurfa.2021.127513) (abstract)
Dynamics of Nanoparticles in Polydisperse Polymer Networks: from Free Diffusion to Hopping, V Sorichetti and V Hugouvieux and W Kob, MACROMOLECULES, 54, 8575-8589 (2021). (DOI: 10.1021/acs.macromol.1c01394) (abstract)
Solid-Phase Silicon Homoepitaxy via Shear-Induced Amorphization and Recrystallization, T Reichenbach and G Moras and L Pastewka and M Moseler, PHYSICAL REVIEW LETTERS, 127, 126101 (2021). (DOI: 10.1103/PhysRevLett.127.126101) (abstract)
Comparison of atomic simulation methods for computing thermal conductivity of n-decane at sub/supercritical pressure, XM Yang and Y Gao and ML Zhang and WC Jiang and BY Cao, JOURNAL OF MOLECULAR LIQUIDS, 342, 117478 (2021). (DOI: 10.1016/j.molliq.2021.117478) (abstract)
Toward Optimal Heat Transfer of 2D-3D Heterostructures via van der Waals Binding Effects, LN Zhang and Y Zhong and X Qian and QC Song and JW Zhou and L Li and L Guo and G Chen and EN Wang, ACS APPLIED MATERIALS & INTERFACES, 13, 46055-46064 (2021). (DOI: 10.1021/acsami.1c08131) (abstract)
A combined molecular dynamics/Monte Carlo simulation of Cu thin film growth on TiN substrates: Illustration of growth mechanisms and comparison with experiments, R Namakian and BR Novak and XM Zhang and WJ Meng and D Moldovan, APPLIED SURFACE SCIENCE, 570, 151013 (2021). (DOI: 10.1016/j.apsusc.2021.151013) (abstract)
Molecular Dynamics Simulations of Water Anchored in Multilayered Nanoporous MoS2 Membranes: Implications for Desalination, JPK Abal and RF Dillenburg and MH Kohler and MC Barbosa, ACS APPLIED NANO MATERIALS, 4, 10467-10476 (2021). (DOI: 10.1021/acsanm.1c01982) (abstract)
Spectral estimation from simulations via sketching, ZS Huang and S Becker, JOURNAL OF COMPUTATIONAL PHYSICS, 447, 110686 (2021). (DOI: 10.1016/j.jcp.2021.110686) (abstract)
Evaluating MPI resource usage summary statistics, KB Ferreira and S Levy, PARALLEL COMPUTING, 108, 102825 (2021). (DOI: 10.1016/j.parco.2021.102825) (abstract)
Machine Learning Accelerated, High Throughput, Multi-Objective Optimization of Multiprincipal Element Alloys, T Guo and LP Wu and T Li, SMALL, 17, 2102972 (2021). (DOI: 10.1002/smll.202102972) (abstract)
Atomistic simulation of the diffusion behavior in Al-Fe, J Syarif and K Badawy and HA Hussien, NUCLEAR MATERIALS AND ENERGY, 29, 101073 (2021). (DOI: 10.1016/j.nme.2021.101073) (abstract)
Dynamic mechanical behaviors of nacre-inspired graphene-polymer nanocomposites depending on internal nanostructures, CC Chiang and J Breslin and S Weeks and ZX Meng, EXTREME MECHANICS LETTERS, 49, 101451 (2021). (DOI: 10.1016/j.eml.2021.101451) (abstract)
Measurement of Single-Molecule Forces in Cholesterol and Cyclodextrin Host-Guest Complexes, S Pandey and Y Xiang and DVDW Kankanamalage and J Jayawickramarajah and YS Leng and HB Mao, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11112-11121 (2021). (DOI: 10.1021/acs.jpcb.1c03916) (abstract)
Atomistic Modeling of Dual-Cured Thermosets Based on Glycidyl Methacrylate and Hardeners with Various Architecture and Functionality, B Demir, ACS APPLIED POLYMER MATERIALS, 3, 5030-5038 (2021). (DOI: 10.1021/acsapm.1c00794) (abstract)
Tuning the mechanical properties of functionally graded nickel and aluminium alloy at the nanoscale, S Mitra and MH Rahman and M Motalab and T Rakib and P Bose, RSC ADVANCES, 11, 30705-30718 (2021). (DOI: 10.1039/d1ra04571g) (abstract)
Multifarious colloidal structures: new insight into ternary and quadripartite ordered assemblies, JB Stahley and MB Zanjani, NANOSCALE, 13, 16554-16563 (2021). (DOI: 10.1039/d1nr05635b) (abstract)
Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory, CH Li and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10471-10480 (2021). (DOI: 10.1021/acs.jpcb.1c05992) (abstract)
Reactive force fields for modeling oxidative degradation of organic matter in geological formations, J Hur and YN Abousleiman and KL Hull and MJA Qomi, RSC ADVANCES, 11, 29298-29307 (2021). (DOI: 10.1039/d1ra04397h) (abstract)
Engineering Li/Na selectivity in 12-Crown-4-functionalized polymer membranes, SJ Warnock and R Sujanani and ES Zofchak and S Zhao and TJ Dilenschneider and KG Hanson and S Mukherjee and V Ganesan and BD Freeman and MM Abu-Omar and CM Bates, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2022197118 (2021). (DOI: 10.1073/pnas.2022197118) (abstract)
Coalescence characteristics of bulk nanobubbles in water: A molecular dynamics study coupled with theoretical analysis, E Bird and E Smith and Z Liang, PHYSICAL REVIEW FLUIDS, 6, 093604 (2021). (DOI: 10.1103/PhysRevFluids.6.093604) (abstract)
The disparate effect of strain on thermal conductivity of 2-D materials, KVS Dheeraj and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 23096-23105 (2021). (DOI: 10.1039/d1cp02771a) (abstract)
Exploring the Ion Solvation Environments in Solid-State Polymer Electrolytes through Free-Energy Sampling, S Sundararaman and DM Halat and YW Choo and RL Snyder and BA Abel and GW Coates and JA Reimer and NP Balsara and D Prendergast, MACROMOLECULES, 54, 8590-8600 (2021). (DOI: 10.1021/acs.macromol.1c01417) (abstract)
Understanding the Origin of Enhanced Piezoelectric Response in PVDF Matrices with Embedded ZnO Nanoparticles, from Polarizable Molecular Dynamics Simulations, JM Marmolejo-Tejada and J De la Roche-Yepes and CA Perez-Lopez and JAP Taborda and A Avila and A Jaramillo-Botero, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 4537-4543 (2021). (DOI: 10.1021/acs.jcim.1c00822) (abstract)
Effect of the interface between magnetic particles and carrier liquids on magnetorheological properties and sedimentation of magnetorheological fluids: A molecular dynamics simulation and experimental insights, PH Zhao and XG Li and Y Tong and XF Dong and M Qi, JOURNAL OF MOLECULAR LIQUIDS, 342, 117377 (2021). (DOI: 10.1016/j.molliq.2021.117377) (abstract)
A combined computational-experimental study on the effect of Na2O on the fluoride volatilization in molten slags, Z Wang and L Yu and GH Wen and F Liu and FM Wang and M Barati, JOURNAL OF MOLECULAR LIQUIDS, 342, 117499 (2021). (DOI: 10.1016/j.molliq.2021.117499) (abstract)
Mechanical Instability of Methane Hydrate-Mineral Interface Systems, PQ Cao and TS Li and FL Ning and JY Wu, ACS APPLIED MATERIALS & INTERFACES, 13, 46043-46054 (2021). (DOI: 10.1021/acsami.1c08114) (abstract)
Does Explicit Polarizability Improve Simulations of Phase Behavior of Ionic Liquids?, M Klajmon and C Cervinka, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 6225-6239 (2021). (DOI: 10.1021/acs.jctc.1c00518) (abstract)
Defect-Dependent Corrugation in Graphene, FL Thiemann and P Rowe and A Zen and EA Muller and A Michaelides, NANO LETTERS, 21, 8143-8150 (2021). (DOI: 10.1021/acs.nanolett.1c02585) (abstract)
Breakdown of Universal Scaling for Nanometer-Sized Bubbles in Graphene, R Villarreal and PC Lin and F Faraji and N Hassani and H Bana and Z Zarkua and MN Nair and HC Tsai and M Auge and F Junge and HC Hofsaess and S De Gendt and S De Feyter and S Brems and EH Ahlgren and EC Neyts and L Covaci and FM Peeters and M Neek-Amal and LMC Pereira, NANO LETTERS, 21, 8103-8110 (2021). (DOI: 10.1021/acs.nanolett.1c02470) (abstract)
One-dimensional van der Waals heterostructures: Growth mechanism and handedness correlation revealed by nondestructive TEM, YJ Zheng and A Kumamoto and K Hisama and K Otsuka and G Wickerson and Y Sato and M Liu and T Inoue and S Chiashi and DM Tang and Q Zhang and A Anisimov and EI Kauppinen and Y Li and K Suenaga and Y Ikuhara and S Maruyama and R Xiang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2107295118 (2021). (DOI: 10.1073/pnas.2107295118) (abstract)
Two-step deswelling in the Volume Phase Transition of thermoresponsive microgels, G Del Monte and D Truzzolillo and F Camerin and A Ninarello and E Chauveau and L Tavagnacco and N Gnan and L Rovigatti and S Sennato and E Zaccarelli, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2109560118 (2021). (DOI: 10.1073/pnas.2109560118|1of11) (abstract)
Constant potential simulations on a mesh, LJV Ahrens-Iwers and RH Meissner, JOURNAL OF CHEMICAL PHYSICS, 155, 104104 (2021). (DOI: 10.1063/5.0063381) (abstract)
Distinct Chemistries Explain Decoupling of Slip and Wettability in Atomically Smooth Aqueous Interfaces, AR Poggioli and DT Limmer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 9060-9067 (2021). (DOI: 10.1021/acs.jpclett.1c02828) (abstract)
Outstandingly high thermal conductivity, elastic modulus, carrier mobility and piezoelectricity in two-dimensional semiconducting CrC2N4: a first-principles study, B Mortazavi and F Shojaei and B Javvaji and T Rabczuk and XY Zhuang, MATERIALS TODAY ENERGY, 22, 100839 (2021). (DOI: 10.1016/j.mtener.2021.100839) (abstract)
Pressure-Induced Enhancement of Thermoelectric Performance in Rubrene, ZY Zhang and N Qi and YC Wu and ZQ Chen, ACS APPLIED MATERIALS & INTERFACES, 13, 44409-44417 (2021). (DOI: 10.1021/acsami.1c12832) (abstract)
Mechanistic insights into interface-facilitated dislocation nucleation and phase transformation at semicoherent bimetal interfaces, XP Shen and BN Yao and ZR Liu and D Legut and HJ Zhang and RF Zhang, INTERNATIONAL JOURNAL OF PLASTICITY, 146, 103105 (2021). (DOI: 10.1016/j.ijplas.2021.103105) (abstract)
A reactive molecular dynamics study of the hydrogenation of diamond surfaces, EF Oliveira and MR Neupane and CX Li and H Kannan and X Zhang and AB Puthirath and PKB Shah and AG Birdwell and TG Ivanov and R Vajtai and DS Galvao and PM Ajayan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110859 (2021). (DOI: 10.1016/j.commatsci.2021.110859) (abstract)
Deep learning framework for carbon nanotubes: Mechanical properties and modeling strategies, M Canadija, CARBON, 184, 891-901 (2021). (DOI: 10.1016/j.carbon.2021.08.091) (abstract)
Molecular dynamics study on the reinforcing effect of incorporation of graphene/carbon nanotubes on the mechanical properties of swelling rubber, B Yang and SJ Wang and ZB Song and LF Liu and HL Li and YL Li, POLYMER TESTING, 102, 107337 (2021). (DOI: 10.1016/j.polymertesting.2021.107337) (abstract)
Are we missing something when evaluating adsorbents for CO2 capture at the system level?, HA Balogun and D Bahamon and S AlMenhali and LF Vega and A Alhajaj, ENERGY & ENVIRONMENTAL SCIENCE, 14, 6360-6380 (2021). (DOI: 10.1039/d1ee01677f) (abstract)
Thermally-activated dislocation mobility in bcc metals: An accelerated molecular dynamics study, B Grabowski and N Zotov, COMPUTATIONAL MATERIALS SCIENCE, 200, 110804 (2021). (DOI: 10.1016/j.commatsci.2021.110804) (abstract)
Study on wear behavior of FeNiCrCoCu high entropy alloy coating on Cu substrate based on molecular dynamics, JY Li and LG Dong and XW Dong and WH Zhao and JH Liu and JX Xiong and CY Xu, APPLIED SURFACE SCIENCE, 570, 151236 (2021). (DOI: 10.1016/j.apsusc.2021.151236) (abstract)
Doping Process of 2D Materials Based on the Selective Migration of Dopants to the Interface of Liquid Metals, MB Ghasemian and A Zavabeti and M Mousavi and BJ Murdoch and AJ Christofferson and N Meftahi and JB Tang and JL Han and R Jalili and FM Allioux and M Mayyas and ZB Chen and A Elbourne and CF McConville and SP Russo and S Ringer and K Kalantar- Zadeh, ADVANCED MATERIALS, 33, 2104793 (2021). (DOI: 10.1002/adma.202104793) (abstract)
An Object Kinetic Monte Carlo Simulation for Defect Evolution of Neutron-Irradiated Reactor Pressure Vessel Steels: Carbon Sensitive Study, JY Li and CH Zhang and YT Yang and TS Wang and MB Ignacio, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 258, 2100149 (2021). (DOI: 10.1002/pssb.202100149) (abstract)
Formation of polytypes structures in Mg single crystals, M Niewczas and A Kula, ACTA MATERIALIA, 220, 117266 (2021). (DOI: 10.1016/j.actamat.2021.117266) (abstract)
Highly efficient desalination performance of carbon honeycomb based reverse osmosis membranes unveiled by molecular dynamics simulations, Q Qin and XY Liu and HX Wang and TW Sun and FQ Chu and L Xie and P Brault and Q Peng, NANOTECHNOLOGY, 32, 375705 (2021). (DOI: 10.1088/1361-6528/ac03d8) (abstract)
Using delaunay triangularization to characterize non-affine displacement fields during athermal, quasistatic deformation of amorphous solids, WW Jin and A Datye and UD Schwarz and MD Shattuck and CS O'Hern, SOFT MATTER, 17 (2021). (DOI: 10.1039/d1sm00898f) (abstract)
Free energy surface of initial cap formation in carbon nanotube growth, S Fukuhara and Y Shibuta, NANOSCALE ADVANCES, 3, 6191-6196 (2021). (DOI: 10.1039/d1na00377a) (abstract)
Fourier-like Thermal Relaxation of Nanoscale Explosive Hot Spots, MP Kroonblawd and BW Hamilton and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 20570-20582 (2021). (DOI: 10.1021/acs.jpcc.1c05599) (abstract)
Vibrational modes with long mean free path and large volumetric heat capacity drive higher thermal conductivity in amorphous zeolitic imidazolate Framework-4, YG Zhou and BL Huang and BY Cao, MATERIALS TODAY PHYSICS, 21, 100516 (2021). (DOI: 10.1016/j.mtphys.2021.100516) (abstract)
Martensitic Transformation in FexMn80-xCo10Cr10 High-Entropy Alloy, P Singh and S Picak and A Sharma and YI Chumlyakov and R Arroyave and I Karaman and DD Johnson, PHYSICAL REVIEW LETTERS, 127, 115704 (2021). (DOI: 10.1103/PhysRevLett.127.115704) (abstract)
Nano-indentation and nano-scratching of pure nickel and NiTi shape memory alloy thin films: an atomic-scale simulation, ZL Song and X Tang and X Chen and T Fu and HP Zheng and S Lu, THIN SOLID FILMS, 736, 138906 (2021). (DOI: 10.1016/j.tsf.2021.138906) (abstract)
On the growth of Si nanoparticles in non-thermal plasma: physisorption to chemisorption conversion, XT Shi and P Elvati and A Violi, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 365203 (2021). (DOI: 10.1088/1361-6463/ac0b71) (abstract)
Atomistic simulations to study the effects of helium bubbles on crack tip behavior in single crystal Ni, SS Sharma and A Parashar, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 365305 (2021). (DOI: 10.1088/1361-6463/ac0462) (abstract)
Free energies of iron phases at high pressure and temperature: Molecular dynamics study, AB Belonoshko and J Fu and G Smirnov, PHYSICAL REVIEW B, 104, 104103 (2021). (DOI: 10.1103/PhysRevB.104.104103) (abstract)
Interfacial study of clathrates confined in reversed silica pores, PGM Mileo and SMJ Rogge and M Houlleberghs and E Breynaert and JA Martens and V Van Speybroeck, JOURNAL OF MATERIALS CHEMISTRY A, 9, 21835-21844 (2021). (DOI: 10.1039/d1ta03105h) (abstract)
Rotational Friction Correlated with Moire Patterns in Strained Bilayer Graphene: Implications for Nanoscale Lubrication, X Yang and B Zhang, ACS APPLIED NANO MATERIALS, 4, 8880-8887 (2021). (DOI: 10.1021/acsanm.1c01540) (abstract)
Molecular origin of the effects of mutation on the structure and mechanical properties of human epithelial keratin K5/K14, CY Pan and CC Chou, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 124, 104798 (2021). (DOI: 10.1016/j.jmbbm.2021.104798) (abstract)
An Exact Algorithm to Detect the Percolation Transition in Molecular Dynamics Simulations of Cross-Linking Polymer Networks, M Livraghi and K Hollring and CR Wick and DM Smith and AS Smith, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 6449-6457 (2021). (DOI: 10.1021/acs.jctc.1c00423) (abstract)
First hyperpolarizability of water at the air-vapor interface: a QM/MM study questions standard experimental approximations, G Le Breton and O Bonhomme and PF Brevet and E Benichou and C Loison, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 24932-24941 (2021). (DOI: 10.1039/d1cp02258j) (abstract)
Effects of graphene thickness and length distribution on the mechanical properties of graphene networks: A coarse-grained molecular dynamics simulation, Q Bao and ZY Yang and ZX Lu and XF He, APPLIED SURFACE SCIENCE, 570, 151023 (2021). (DOI: 10.1016/j.apsusc.2021.151023) (abstract)
The stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects, L Monacelli and R Bianco and M Cherubini and M Calandra and I Errea and F Mauri, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 363001 (2021). (DOI: 10.1088/1361-648X/ac066b) (abstract)
Simulation Study of the Conformational Properties of Diblock Polyelectrolytes in Salt Solutions, A Dabhade and S Chaudhury, CHEMISTRY-AN ASIAN JOURNAL, 16, 3354-3362 (2021). (DOI: 10.1002/asia.202100905) (abstract)
Mechanical properties of alpha-quartz using nanoindentation tests and molecular dynamics simulations, ZY Ma and RP Gamage and CP Zhang, INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES, 147, 104878 (2021). (DOI: 10.1016/j.ijrmms.2021.104878) (abstract)
Effect of abrasive grain position patterns on the deformation of 6H-silicon carbide subjected to nano-grinding, ZH Wu and LC Zhang and SY Yang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 211, 106779 (2021). (DOI: 10.1016/j.ijmecsci.2021.106779) (abstract)
Molecular dynamics simulations on one-way shape memory effect of nanocrystalline NiTi shape memory alloy and its cyclic degeneration, B Wang and GZ Kang and C Yu and B Gu and WF Yuan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 211, 106777 (2021). (DOI: 10.1016/j.ijmecsci.2021.106777) (abstract)
Origins of Lithium/Sodium Reverse Permeability Selectivity in 12-Crown-4-Functionalized Polymer Membranes, ES Zofchak and ZD Zhang and BK Wheatle and R Sujanani and SJ Warnock and TJ Dilenschneider and KG Hanson and S Zhao and S Mukherjee and MM Abu-Omar and CM Bates and BD Freeman and V Ganesan, ACS MACRO LETTERS, 10, 1167-1173 (2021). (DOI: 10.1021/acsmacrolett.1c00243) (abstract)
How Ion Pair Formation Drives Adsorption in the Electrical Double Layer: Molecular Dynamics of Charged Silica-Water Interfaces in the Presence of Divalent Alkaline Earth Ions, KY Wang and B Siboulet and D Rebiscoul and JF Dufreche, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 20551-20569 (2021). (DOI: 10.1021/acs.jpcc.1c05570) (abstract)
Localized High Concentration Electrolyte and Its Effects on Polysulfide Structure in Solution, EP Kamphaus and PB Balbuena, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 20157-20170 (2021). (DOI: 10.1021/acs.jpcc.1c04559) (abstract)
Conformation and Ionization Behavior of Charge-Regulating Polyelectrolyte Brushes in a Poor Solvent, JX Yuan and YW Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10589-10596 (2021). (DOI: 10.1021/acs.jpcb.1c04451) (abstract)
Comparative Studies of the Structural and Transport Properties of Molten Salt FLiNaK Using the Machine-Learned Neural Network and Reparametrized Classical Forcefields, SC Lee and YQ Zhai and ZX Li and NP Walter and M Rose and BJ Heuser and Y Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10562-10570 (2021). (DOI: 10.1021/acs.jpcb.1c05608) (abstract)
Influence of Temperature on Molecular Adsorption and Transport at Liposome Surfaces Studied by Molecular Dynamics Simulations and Second Harmonic Generation Spectroscopy, P Hamal and VS Don and H Nguyenhuu and JC Ranasinghe and JA Nauman and RL McCarley and R Kumar and LH Haber, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10506-10513 (2021). (DOI: 10.1021/acs.jpcb.1c04263) (abstract)
The investigation of energy management and atomic interaction between coronavirus structure in the vicinity of aqueous environment of H2O molecules via molecular dynamics approach, HH Guo and MY Bajuri and H Alrabaiah and T Muhammad and SM Sajadi and F Ghaemi and D Baleanu and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 341, 117430 (2021). (DOI: 10.1016/j.molliq.2021.117430) (abstract)
Effects of Ionic Liquid Nanoconfinement on the CO2/CH4 Separation in Poly(vinylidene fluoride)/1-Ethyl-3-methylimidazolium Thiocyanate Membranes, F Rahmani and P Scovazzo and MA Pasquinelli and S Nouranian, ACS APPLIED MATERIALS & INTERFACES, 13, 44460-44469 (2021). (DOI: 10.1021/acsami.1c13169) (abstract)
Dynamic evolution of edge dislocation and its effect on bcc-hcp martensitic transformation in dual-phase high-entropy alloy, ZC Song and YC Lin and P Wang and QQ Li, VACUUM, 194, 110581 (2021). (DOI: 10.1016/j.vacuum.2021.110581) (abstract)
Reactive Force Field-Based Molecular Dynamics Simulations on the Thermal Stability of Trimesic Acid on Graphene: Implications for the Design of Supramolecular Networks, DK Jacquelin and FA Soria and PA Paredes-Olivera and EM Patrito, ACS APPLIED NANO MATERIALS, 4, 9241-9253 (2021). (DOI: 10.1021/acsanm.1c01759) (abstract)
Molecular Dynamics Simulation of the Stress-Strain Behavior of Polyamide Crystals, QP Yang and WJ Li and ST Stober and AB Burns and M Gopinadhan and A Martini, MACROMOLECULES, 54, 8289-8302 (2021). (DOI: 10.1021/acs.macromol.1c00974) (abstract)
Molecular dynamics simulation of silicon vacancy defects in silicon carbide by hydrogen ion implantation and subsequent annealing, YX Fan and ZW Xu and Y Song and TZ Sun, DIAMOND AND RELATED MATERIALS, 119, 108595 (2021). (DOI: 10.1016/j.diamond.2021.108595) (abstract)
Ettringite hysteresis under sorption from molecular simulations, T Honorio and M Maaroufi and S Al Dandachli and A Bourdot, CEMENT AND CONCRETE RESEARCH, 150, 106587 (2021). (DOI: 10.1016/j.cemconres.2021.106587) (abstract)
Improved carbon dioxide absorption in double-charged ionic liquids, J Avila and LF Lepre and K Goloviznina and L Guazzelli and CS Pomelli and C Chiappe and A Padua and MC Gomes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 23130-23140 (2021). (DOI: 10.1039/d1cp02080c) (abstract)
Photo-Fenton interfacial phenomena on graphene oxide: Computational and experimental investigations, J Kuntail and A Verma and S Kumar and I Sinha, JOURNAL OF MOLECULAR LIQUIDS, 342, 117461 (2021). (DOI: 10.1016/j.molliq.2021.117461) (abstract)
Development of a machine learning potential for the study of crack propagation in titanium, LJ Shen and Y Wang and WS Lai, INTERNATIONAL JOURNAL OF PRESSURE VESSELS AND PIPING, 194, 104514 (2021). (DOI: 10.1016/j.ijpvp.2021.104514) (abstract)
Using radial distribution functions to calculate cellular cross- absorbed dose for beta emitters: comparison with reference methods and application for F-18-FDG cell labeling, M Jacquemin and F Ribeiro and K Aliane and D Broggio and D Franck and A Desbree, PHYSICS IN MEDICINE AND BIOLOGY, 66, 175016 (2021). (DOI: 10.1088/1361-6560/abe555) (abstract)
A microcanonical approach to temperature-transferable coarse-grained models using the relative entropy, E Pretti and MS Shell, JOURNAL OF CHEMICAL PHYSICS, 155, 094102 (2021). (DOI: 10.1063/5.0057104) (abstract)
Direct determination of Lennard-Jones crystal surface free energy by a computational cleavage method, AO Tipeev and JP Rino and ED Zanotto, JOURNAL OF CHEMICAL PHYSICS, 155, 094101 (2021). (DOI: 10.1063/5.0059882) (abstract)
Phase transformation and subsurface damage formation in the ultrafine machining process of a diamond substrate through atomistic simulation, VT Nguyen and TH Fang, SCIENTIFIC REPORTS, 11, 17795 (2021). (DOI: 10.1038/s41598-021-97419-9) (abstract)
Bayesian learning of thermodynamic integration and numerical convergence for accurate phase diagrams, V Ladygin and I Beniya and E Makarov and A Shapeev, PHYSICAL REVIEW B, 104, 104102 (2021). (DOI: 10.1103/PhysRevB.104.104102) (abstract)
Molecular dynamics simulations of the formation and evolution of hydrogen pores during laser powder bed fusion manufacturing, YH Chen and HQ Qi and H Li and SN Shen and YQ Yang and CH Song, MRS COMMUNICATIONS, 11, 590-595 (2021). (DOI: 10.1557/s43579-021-00079-z) (abstract)
Block copolymer thin films, CH Huang and YY Zhu and XK Man, PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 932, 1-36 (2021). (DOI: 10.1016/j.physrep.2021.07.005) (abstract)
Toughening of soda-lime-silica glass by nanoscale phase separation: Molecular dynamics study, JFS Christensen and SS Sorensen and T To and M Bauchy and MM Smedskjaer, PHYSICAL REVIEW MATERIALS, 5, 093602 (2021). (DOI: 10.1103/PhysRevMaterials.5.093602) (abstract)
Identical Water Dynamics in Acrylamide Hydrogels, Polymers, and Monomers in Solution: Ultrafast IR Spectroscopy and Molecular Dynamics Simulations, SA Roget and ZA Piskulich and WH Thompson and MD Fayer, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 14855-14868 (2021). (DOI: 10.1021/jacs.1c07151) (abstract)
Multiscale Modeling of Polyamide 6 Using Molecular Dynamics and Micromechanics, WA Pisani and JK Newman and MK Shukla, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 60, 13604-13613 (2021). (DOI: 10.1021/acs.iecr.1c02440) (abstract)
Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics Prediction, XY Guan and I Leven and F Heidar- Zadeh and T Head-Gordon, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 4357-4369 (2021). (DOI: 10.1021/acs.jcim.1c00388) (abstract)
Formation of Ionomer Microparticles via Polyelectrolyte Complexation, XZ Duan and AC Shi and LJ An, MACROMOLECULES, 54, 9053-9062 (2021). (DOI: 10.1021/acs.macromol.1c01400) (abstract)
Finely tuned inverse design of metal-organic frameworks with user- desired Xe/Kr selectivity, Y Lim and J Park and S Lee and J Kim, JOURNAL OF MATERIALS CHEMISTRY A, 9, 21175-21183 (2021). (DOI: 10.1039/d1ta03129e) (abstract)
Multistep nucleation of anisotropic molecules, KZ Takahashi and T Aoyagi and JI Fukuda, NATURE COMMUNICATIONS, 12, 5278 (2021). (DOI: 10.1038/s41467-021-25586-4) (abstract)
Curled cation structures accelerate the dynamics of ionic liquids, D Rauber and F Philippi and B Kuttich and J Becker and T Kraus and P Hunt and T Welton and R Hempelmann and CWM Kay, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 21042-21064 (2021). (DOI: 10.1039/d1cp02889h) (abstract)
Computational design of passivants for CdTe grain boundaries, FG Sen and A Mannodi-Kanakkithodi and T Paulauskas and JL Guo and LH Wang and A Rockett and MJ Kim and RF Klie and MKY Chan, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 232, 111279 (2021). (DOI: 10.1016/j.solmat.2021.111279) (abstract)
Prediction of shear strength of cluster-strengthened aluminum with multi-scale approach describing transition from cutting to bypass of precipitates by dislocations, EV Fomin and AE Mayer and VS Krasnikov, INTERNATIONAL JOURNAL OF PLASTICITY, 146, 103095 (2021). (DOI: 10.1016/j.ijplas.2021.103095) (abstract)
Yielding transition in stable glasses periodically deformed at finite temperature, NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 200, 110831 (2021). (DOI: 10.1016/j.commatsci.2021.110831) (abstract)
Molecular design and fabrication of PIM-1/polyphosphazene blend membranes with high performance for CO2/N-2 separation, AK Sekizkardes and S Budhathoki and LX Zhu and V Kusuma and Z Tong and JS McNally and JA Steckel and SL Yi and D Hopkinson, JOURNAL OF MEMBRANE SCIENCE, 640, 119764 (2021). (DOI: 10.1016/j.memsci.2021.119764) (abstract)
Registry-Dependent Peeling of Layered Material Interfaces: The Case of Graphene Nanoribbons on Hexagonal Boron Nitride, W Ouyang and O Hod and M Urbakh, ACS APPLIED MATERIALS & INTERFACES, 13, 43533-43539 (2021). (DOI: 10.1021/acsami.1c09529) (abstract)
Surface segregation, structural features, and diffusion of NiCu bimetallic nanoparticles, YH Deng and YW Zhang and HB Tan and DD Wen and M Gao and AR Wu, ACTA PHYSICA SINICA, 70, 177601 (2021). (DOI: 10.7498/aps.70.20210336) (abstract)
The Adsorption Structure of Polyethylene Imine on Copper Surfaces for Electrodeposition, R Schmidt and CD Bandas and AA Gewirth and JM Knaup, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 15, 2100351 (2021). (DOI: 10.1002/pssr.202100351) (abstract)
Nano material removal mechanism of 4H-SiC in ion implantation-assisted machining, YX Fan and ZW Xu and Y Song and B Dong and ZF Xue and B Liu and L Liu and DY Tian, COMPUTATIONAL MATERIALS SCIENCE, 200, 110837 (2021). (DOI: 10.1016/j.commatsci.2021.110837) (abstract)
Tetrahedral structure of supercooled water at ambient pressure and its influence on dynamic relaxation: Comparative study of water models, YW Kuo and PH Tang and H Wang and TM Wu and S Saito, JOURNAL OF MOLECULAR LIQUIDS, 341, 117269 (2021). (DOI: 10.1016/j.molliq.2021.117269) (abstract)
Modeling refractory high-entropy alloys with efficient machine-learned interatomic potentials: Defects and segregation, J Byggmastar and K Nordlund and F Djurabekova, PHYSICAL REVIEW B, 104, 104101 (2021). (DOI: 10.1103/PhysRevB.104.104101) (abstract)
Water adsorption isotherms on soil external particle surface by molecular simulation, C Zhang and JB Wang and RP Chen, COMPUTERS AND GEOTECHNICS, 139, 104432 (2021). (DOI: 10.1016/j.compgeo.2021.104432) (abstract)
Local structure elucidation and properties prediction on KCl-CaCl2 molten salt: A deep potential molecular dynamics study, M Bu and WS Liang and GM Lu and JG Yu, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 232, 111346 (2021). (DOI: 10.1016/j.solmat.2021.111346) (abstract)
Simplifying computational workflows with the Multiscale Atomic Zeolite Simulation Environment (MAZE), DD Antonio and JW Guo and SJ Holton and AR Kulkarni, SOFTWAREX, 16, 100797 (2021). (DOI: 10.1016/j.softx.2021.100797) (abstract)
Theoretical study on thermal properties of molybdenum disulfide/silicon heterostructures, JF Wang and S Wu and HQ Xie and LT Xiong, COMPUTATIONAL MATERIALS SCIENCE, 200, 110835 (2021). (DOI: 10.1016/j.commatsci.2021.110835) (abstract)
Structure and Surface Complexation at the Calcite(104)-Water Interface, F Heberling and T Klacic and P Raiteri and JD Gale and PJ Eng and JE Stubbs and T Gil-Diaz and T Begovic and J Lutzenkirchen, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 55, 12403-12413 (2021). (DOI: 10.1021/acs.est.1c03578) (abstract)
Neural network potential for studying the thermal conductivity of Sn, LH Han and XR Chen and Q Wang and YJ Chen and MF Xu and LY Wu and CC Chen and PF Lu and PF Guan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110829 (2021). (DOI: 10.1016/j.commatsci.2021.110829) (abstract)
Sintering enhances turn-over frequency of nanoparticles: A case study of FexCy catalyst using reactive MD simulations, K Lu and D Luo and YR He and CF Huo and YW Zhou and WP Guo and Q Peng and Y Yang and YW Li and XD Wen, APPLIED SURFACE SCIENCE, 570, 151018 (2021). (DOI: 10.1016/j.apsusc.2021.151018) (abstract)
The role of electric field on decomposition of CL-20/HMX cocrystal: A reactive molecular dynamics study, JD Zhang and W Guo, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 2202-2212 (2021). (DOI: 10.1002/jcc.26748) (abstract)
Driving force of zero-macroscopic-strain deformation twinning in face- centred-cubic metals, HX Xie and GB Wei and YF Lu and JP Du and FX Yin and GH Lu and S Ogata, PHILOSOPHICAL MAGAZINE, 101, 2318-2330 (2021). (DOI: 10.1080/14786435.2021.1971317) (abstract)
Reversible Immunoaffinity Interface Enables Dynamic Manipulation of Trapping Force for Accumulated Capture and Efficient Release of Circulating Rare Cells, XF Chen and HM Ding and DD Zhang and KF Zhao and JF Gao and BQ Lin and C Huang and YL Song and G Zhao and YQ Ma and LL Wu and CY Yang, ADVANCED SCIENCE, 8, 2102070 (2021). (DOI: 10.1002/advs.202102070) (abstract)
The role of hydrogen in the edge dislocation mobility and grain boundary-dislocation interaction in alpha-Fe, MF Kapci and JC Schon and B Bal, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 32695-32709 (2021). (DOI: 10.1016/j.ijhydene.2021.07.061) (abstract)
Atomistic processes of surface-diffusion-induced abnormal softening in nanoscale metallic crystals, X Wang and SX Zheng and S Shinzato and ZW Fang and Y He and L Zhong and CM Wang and S Ogata and SX Mao, NATURE COMMUNICATIONS, 12, 5237 (2021). (DOI: 10.1038/s41467-021-25542-2) (abstract)
Nanoindentation of single crystalline Mo: Atomistic defect nucleation and thermomechanical stability, FJ Dominguez-Gutierrez and S Papanikolaou and A Esfandiarpour and P Sobkowicz and M Alava, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 826, 141912 (2021). (DOI: 10.1016/j.msea.2021.141912) (abstract)
How Long are Polymer Chains in Poly(3,4-ethylenedioxythiophene):Tosylate Films? An Insight from Molecular Dynamics Simulations, D Kim and JF Franco-Gonzalez and I Zozoulenko, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10324-10334 (2021). (DOI: 10.1021/acs.jpcb.1c04079) (abstract)
Behavior of implanted Xe, Kr and Ar in nanodiamonds and thin graphene stacks: experiment and modeling, AA Shiryaev and AL Trigub and EN Voronina and KO Kvashnina and VL Bukhovets, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 21729-21737 (2021). (DOI: 10.1039/d1cp02600c) (abstract)
Surface effects on the mechanical properties of rhodium nanowires by molecular dynamics simulations, S Sengul and AK Guner and V Guder, PHYSICA B-CONDENSED MATTER, 622, 413344 (2021). (DOI: 10.1016/j.physb.2021.413344) (abstract)
Molecular dynamics simulation of octacosane for phase diagrams and properties via the united-atom scheme, L Dai and PP Rutkevych and S Chakraborty and G Wu and J Ye and YH Lau and H Ramanarayan and DT Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 21262-21271 (2021). (DOI: 10.1039/d1cp02720d) (abstract)
Prediction of ionic conductivity of imidazolium-based ionic liquids at different temperatures using multiple linear regression and support vector machine algorithms, ZK Koi and WZN Yahya and KA Kurnia, NEW JOURNAL OF CHEMISTRY, 45, 18584-18597 (2021). (DOI: 10.1039/d1nj01831k) (abstract)
Understanding defect structures in nanoscale metal additive manufacturing via molecular dynamics, G Singh and AM Waas and V Sundararaghavan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110807 (2021). (DOI: 10.1016/j.commatsci.2021.110807) (abstract)
Effect of grain boundaries on elastic shock wave in graphene, XJ Long and Y Tang and WL Zhang and GZ Wang and WX Zhao, COMPUTATIONAL MATERIALS SCIENCE, 200, 110817 (2021). (DOI: 10.1016/j.commatsci.2021.110817) (abstract)
Investigation of morphology, micelle properties, drug encapsulation and release behavior of self-assembled PEG-PLA-PEG block copolymers: A coarse-grained molecular simulations study, MM Kuru and EA Dalgakiran and G Kacar, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 629, 127445 (2021). (DOI: 10.1016/j.colsurfa.2021.127445) (abstract)
Elucidating the Onset of Plasticity in Sliding Contacts Using Differential Computational Orientation Tomography, SJ Eder and PG Grutzmacher and MR Ripoll and JF Belak, TRIBOLOGY LETTERS, 69, 79 (2021). (DOI: 10.1007/s11249-021-01451-9) (abstract)
Probing the Rheological Properties of Liquids Under Conditions of Elastohydrodynamic Lubrication Using Simulations and Machine Learning, JCS Kadupitiya and V Jadhao, TRIBOLOGY LETTERS, 69, 82 (2021). (DOI: 10.1007/s11249-021-01457-3) (abstract)
Improved description of atomic environments using low-cost polynomial functions with compact support, MP Bircher and A Singraber and C Dellago, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 035026 (2021). (DOI: 10.1088/2632-2153/abf817) (abstract)
A modified embedded-atom method interatomic potential for bismuth, HN Zhou and DE Dickel and MI Baskes and S Mun and MA Zaeem, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 065008 (2021). (DOI: 10.1088/1361-651X/ac095c) (abstract)
Effects of Environmental Moisture and Functional Groups on the Sliding Adhesive Behaviour of Graphene Steps, H Fu and FL Duan, TRIBOLOGY LETTERS, 69, 104 (2021). (DOI: 10.1007/s11249-021-01481-3) (abstract)
Diffusion mechanism in cutting Ni-based alloy containing gamma ' phase (Ni3Al) with CBN tool based on MD simulation, YH Fan and WY Wang and ZP Hao, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART B-JOURNAL OF ENGINEERING MANUFACTURE, 235, 1763-1778 (2021). (DOI: 10.1177/09544054211002485) (abstract)
Effect of SWCNT volume fraction on the viscosity of water-based nanofluids, H Namarvari and N Razmara and JR Meneghini and CR Miranda, JOURNAL OF MOLECULAR MODELING, 27, 253 (2021). (DOI: 10.1007/s00894-021-04856-4) (abstract)
Influence of GaAs crystal anisotropy on deformation behavior and residual stress distribution of nanoscratching, XH Xu and WG Fan and BZ Li and JG Cao, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 690 (2021). (DOI: 10.1007/s00339-021-04833-x) (abstract)
Influence of stoichiometry on indentation-induced plasticity in CuZr glasses, KE Avila and S Kuchemann and RE Pinzon and HM Urbassek, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 702 (2021). (DOI: 10.1007/s00339-021-04856-4) (abstract)
Atomic-scale modeling of crack branching in oxide glass, J Luo and BH Deng and KD Vargheese and A Tandia and SE DeMartino and JC Mauro, ACTA MATERIALIA, 216, 117098 (2021). (DOI: 10.1016/j.actamat.2021.117098) (abstract)
The N-terminal domain of RfaH plays an active role in protein fold- switching, P Galaz-Davison and EA Roman and CA Ramirez-Sarmiento and A Wallqvist and A Elofsson and A Wallqvist and A Elofsson and A Wallqvist and A Elofsson and A Wallqvist and A Elofsson, PLOS COMPUTATIONAL BIOLOGY, 17 (2021). (DOI: 10.1371/journal.pcbi.1008882) (abstract)
Molecular dynamics study of the frictional behaviors of diamond-like carbon films, P Wei and MY He and WB Ao, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 652 (2021). (DOI: 10.1007/s00339-021-04814-0) (abstract)
Molecular dynamics simulations of the isotopic effect on nanoscale friction, D Matte and GL Rech and LM Leidens and JE Zorzi and AF Michels and CA Figueroa and CA Perottoni, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 657 (2021). (DOI: 10.1007/s00339-021-04803-3) (abstract)
Frequency-resolved frozen phonon multislice method and its application to vibrational electron energy loss spectroscopy using parallel illumination, PM Zeiger and J Rusz, PHYSICAL REVIEW B, 104, 104301 (2021). (DOI: 10.1103/PhysRevB.104.104301) (abstract)
Dynamic Behavior of Rotation Transmission Nano-System in Helium Environment: A Molecular Dynamics Study, P Zheng and WG Jiang and QH Qin and DS Li, MOLECULES, 26, 5199 (2021). (DOI: 10.3390/molecules26175199) (abstract)
Penetration and Displacement Behavior of N-2 in Porous Interlayer Structures Containing Water/Salt Component by Molecular Dynamics Simulation, ZB Jiang and LQ Sima and LS Qi and XG Wang and J Wang and ZP Leng and TP Zhao, MOLECULES, 26, 5168 (2021). (DOI: 10.3390/molecules26175168) (abstract)
Molecular Dynamics Research on the Impact of Vacancies on Cu Precipitation in BCC-Fe, HC Zhang and YL Chen and XF Wang and HR Li and YG Li, MATERIALS, 14, 5029 (2021). (DOI: 10.3390/ma14175029) (abstract)
Effects of Substrate Bias Voltage on Structure of Diamond-Like Carbon Films on AISI 316L Stainless Steel: A Molecular Dynamics Simulation Study, NT Do and VH Dinh and LV Lich and HH Dang-Thi and TG Nguyen, MATERIALS, 14, 4925 (2021). (DOI: 10.3390/ma14174925) (abstract)
Revealing extreme twin-boundary shear deformability in metallic nanocrystals, Q Zhu and LY Kong and HM Lu and QS Huang and YB Chen and Y Liu and W Yang and Z Zhang and F Sansoz and HF Zhou and JW Wang, SCIENCE ADVANCES, 7, eabe4758 (2021). (DOI: 10.1126/sciadv.abe4758) (abstract)
Load-bearing entanglements in polymer glasses, C Bukowski and TR Zhang and RA Riggleman and AJ Crosby, SCIENCE ADVANCES, 7, eabg9763 (2021). (DOI: 10.1126/sciadv.abg9763) (abstract)
Molecular Dynamics Simulation of Copper Nanofilm Self-Assembly on Silicon Substrate under Gas-Discharge Plasma Conditions, II Fairushin and AY Shemakhin and AA Khabir'yanova, HIGH ENERGY CHEMISTRY, 55, 399-401 (2021). (DOI: 10.1134/S0018143921050039) (abstract)
Robust self-gated-carriers enabling highly sensitive wearable temperature sensors, HJ Zhang and K Xu and YF Lu and HD Liu and WQ Han and Y Zhao and RZ Li and ZT Nie and F Xu and JX Zhu and W Huang, APPLIED PHYSICS REVIEWS, 8, 031416 (2021). (DOI: 10.1063/5.0059204) (abstract)
The Anomalous Behavior of Thermodynamic Parameters in the Three Widom Deltas of Carbon Dioxide-Ethanol Mixture, EI Mareev and AP Sviridov and VM Gordienko, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 9813 (2021). (DOI: 10.3390/ijms22189813) (abstract)
Effect of Graphene on Ice Polymorph, CB Zheng and H Lu and QM Xu and TY Liu and A Patil and JY Wu and R de Vries and H Zuilhof and ZS Zhang, CRYSTALS, 11, 1134 (2021). (DOI: 10.3390/cryst11091134) (abstract)
Molecular Dynamics and Machine Learning in Catalysts, WX Liu and Y Zhu and YQ Wu and C Chen and Y Hong and YA Yue and JC Zhang and B Hou, CATALYSTS, 11, 1129 (2021). (DOI: 10.3390/catal11091129) (abstract)
Effect of Strain Rate on Single Tau, Dimerized Tau and Tau-Microtubule Interface: A Molecular Dynamics Simulation Study, MI Khan and K Gilpin and F Hasan and KA Al Mahmud and A Adnan, BIOMOLECULES, 11, 1308 (2021). (DOI: 10.3390/biom11091308) (abstract)
The Effect of Enzymatic Crosslink Degradation on the Mechanics of the Anterior Cruciate Ligament: A Hybrid Multi-Domain Model, F Al Khatib and A Gouissem and A Eilaghi and M Adouni, APPLIED SCIENCES-BASEL, 11, 8580 (2021). (DOI: 10.3390/app11188580) (abstract)
Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation, TP Matson and CA Schuh, NANOMATERIALS, 11, 2360 (2021). (DOI: 10.3390/nano11092360) (abstract)
The Kokkos EcoSystem: Comprehensive Performance Portability for High Performance Computing, C Trott and L Berger-Vergiat and D Poliakoff and S Rajamanickam and D Lebrun-Grandie and J Madsen and N Al Awar and M Gligoric and G Shipman and G Womeldorff, COMPUTING IN SCIENCE & ENGINEERING, 23, 10-18 (2021). (DOI: 10.1109/MCSE.2021.3098509) (abstract)
Characterization of Cure Behavior in Epoxy Using Molecular Dynamics Simulation Compared with Dielectric Analysis and DSC, S Yan and W Verestek and H Zeizinger and S Schmauder, POLYMERS, 13, 3085 (2021). (DOI: 10.3390/polym13183085) (abstract)
Scalable Graphene Defect Prediction Using Transferable Learning, BW Zheng and ZY Zheng and GX Gu, NANOMATERIALS, 11, 2341 (2021). (DOI: 10.3390/nano11092341) (abstract)
Bayesian Data Assimilation of Temperature Dependence of Solid-Liquid Interfacial Properties of Nickel, Y Nagatsuma and M Ohno and T Takaki and Y Shibuta, NANOMATERIALS, 11, 2308 (2021). (DOI: 10.3390/nano11092308) (abstract)
Vibration Control of Diamond Nanothreads by Lattice Defect Introduction for Application in Nanomechanical Sensors, XW Lei and K Bando and JX Shi, NANOMATERIALS, 11, 2241 (2021). (DOI: 10.3390/nano11092241) (abstract)
Molecular Dynamics Study of Ion Transport in Polymer Electrolytes of All-Solid-State Li-Ion Batteries, T Mabuchi and K Nakajima and T Tokumasu, MICROMACHINES, 12, 1012 (2021). (DOI: 10.3390/mi12091012) (abstract)
Study on Lubrication Characteristics of C4-Alkane and Nanoparticle during Boundary Friction by Molecular Dynamics Simulation, X Zheng and LH Su and GY Deng and J Zhang and HT Zhu and AK Tieu, METALS, 11, 1464 (2021). (DOI: 10.3390/met11091464) (abstract)
Effect of Sputter Deposition on the Adhesion and Failure Behavior between Cu Film and Glassy Calcium Aluminosilicate: A Molecular Dynamics Study, H Park and S Lee, METALS, 11, 1365 (2021). (DOI: 10.3390/met11091365) (abstract)
Effects of SiO2 Contaminant on Thermo-Mechanical/Chemical Properties and Lubricity of PFPE Lubricants, S Rahman and D Purani and S Ali and CD Yeo, LUBRICANTS, 9, 90 (2021). (DOI: 10.3390/lubricants9090090) (abstract)
Theory and Practice of Coarse-Grained Molecular Dynamics of Biologically Important Systems, A Liwo and C Czaplewski and AK Sieradzan and AG Lipska and SA Samsonov and RK Murarka, BIOMOLECULES, 11, 1347 (2021). (DOI: 10.3390/biom11091347) (abstract)
The Role of Intermolecular Entanglements in the Formation of Nanosized Pores during Deformation of Polyethylene: Atomistic Modeling, MA Logunov and ND Orekhov, POLYMER SCIENCE SERIES A, 63, 591-599 (2021). (DOI: 10.1134/S0965545X21050096) (abstract)
Molecular dynamics simulation of pull-out Halloysite nanotube from polyurethane matrix, MH Pebdani and RE Miller, ADVANCES IN MECHANICAL ENGINEERING, 13, 16878140211044663 (2021). (DOI: 10.1177/16878140211044663) (abstract)
The Role of Grain Boundary Diffusion in the Solute Drag Effect, RK Koju and Y Mishin, NANOMATERIALS, 11, 2348 (2021). (DOI: 10.3390/nano11092348) (abstract)
Crack propagation mechanism of titanium nano-bicrystal: a molecular dynamics study, H Wang and Y Sun and BJ Qiao and XF Chen, EUROPEAN PHYSICAL JOURNAL B, 94, 194 (2021). (DOI: 10.1140/epjb/s10051-021-00199-4) (abstract)
An ultra-high sensitive ethanol sensor through amending surface- functionalized groups by novel acidic synthesis methods, XJ Min and WW Qin and X Zhang and JL Fan and XL Zhu and YL Zhu and X Wang and JW Qiu and Y Wang and XF Hu and MJ Wei and W Zhang, SENSORS AND ACTUATORS B-CHEMICAL, 347, 130654 (2021). (DOI: 10.1016/j.snb.2021.130654) (abstract)
A Molecular Dynamics Simulations Study of the Influence of Prestrain on the Pop-In Behavior and Indentation Size Effect in Cu Single Crystals, RG Xu and HX Song and YS Leng and S Papanikolaou, MATERIALS, 14, 5220 (2021). (DOI: 10.3390/ma14185220) (abstract)
Crystallisation and polymorph selection in active Brownian particles, FJ Moore and CP Royall and TB Liverpool and J Russo, EUROPEAN PHYSICAL JOURNAL E, 44, 121 (2021). (DOI: 10.1140/epje/s10189-021-00108-8) (abstract)
Ethylene Carbonate (EC)-Propyl Acetate (PA) Based Electrolyte for Low Temperature Performance of Li-Ion Rechargeable Batteries, H Nagano and H Kim and S Ikeda and S Miyoshi and M Watanabe and T Ishihara, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 94, 2202-2209 (2021). (DOI: 10.1246/bcsj.20210185) (abstract)
Molecular simulation of the diffusion mechanism of nanorods in cross- linked networks, BR Zhao and B Li and XH Shi, NANOSCALE, 13, 17404-17416 (2021). (DOI: 10.1039/d1nr05368j) (abstract)
Layering misalignment and negative temperature dependence of interfacial free energy of B2-liquid interfaces in a glass forming system, L Wang and JJ Hoyt, ACTA MATERIALIA, 219, 117259 (2021). (DOI: 10.1016/j.actamat.2021.117259) (abstract)
Probability distribution for heat exchange in plastic deformation, W Dednam and MJ Caturla and AE Botha and E SanFabian and JA Miralles and E Louis, PHYSICAL REVIEW E, 104, 034101 (2021). (DOI: 10.1103/PhysRevE.104.034101) (abstract)
Carbon nanotube arrays as monolayer nanoscale membrane for enhanced desalination, TZ Wang and HF Jiang and XY Shao and JX Pei and H Zheng and XJ Hu, DESALINATION AND WATER TREATMENT, 234, 333-347 (2021). (DOI: 10.5004/dwt.2021.27638) (abstract)
Molecular Dynamics Study on Uniaxial Compression Transformation of Magnesium Alloy, QH Yang and C Xue and ZB Chu and YG Li and LF Ma, NANO, 16, 2150118 (2021). (DOI: 10.1142/S1793292021501186) (abstract)
The effect of B2O3 on the structure and properties of titanium slag melt by molecular dynamics simulations, HL Fan and RX Wang and ZF Xu and HM Duan and DF Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 15, 1046-1058 (2021). (DOI: 10.1016/j.jmrt.2021.08.032) (abstract)
Morphological study of the rainbow scattering of protons by graphene, M Cosic and M Hadzijojic and S Petrovic and R Rymzhanov, CHAOS, 31, 093115 (2021). (DOI: 10.1063/5.0059093) (abstract)
Anomalous strain effect on the thermal conductivity of low-buckled two- dimensional silicene, B Ding and XY Li and WX Zhou and G Zhang and HJ Gao, NATIONAL SCIENCE REVIEW, 8, nwaa220 (2021). (DOI: 10.1093/nsr/nwaa220) (abstract)
On the yielding of a point-defect-rich model crystal under shear: insights from molecular dynamics simulations, GP Shrivastav and G Kahl, SOFT MATTER, 17, 8536-8552 (2021). (DOI: 10.1039/d1sm00662b) (abstract)
Nucleating a Different Coordination in a Crystal under Pressure: A Study of the B1-B2 Transition in NaCl by Metadynamics, M Badin and R Martonak, PHYSICAL REVIEW LETTERS, 127, 105701 (2021). (DOI: 10.1103/PhysRevLett.127.105701) (abstract)
Mode-Selective Vibrational Energy Transfer Dynamics in 1,3,5-Trinitroperhydro-1,3,5-triazine (RDX) Thin Films, NC Cole- Filipiak and R Knepper and M Wood and K Ramasesha, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 7788-7802 (2021). (DOI: 10.1021/acs.jpca.1c04800) (abstract)
Revisiting Cation Complexation and Hydrogen Bonding of Single-Chain Polyguluronate Alginate, ZJ Li and S Srebnik and OJ Rojas, BIOMACROMOLECULES, 22, 4027-4036 (2021). (DOI: 10.1021/acs.biomac.1c00840) (abstract)
Role of steric repulsions on the precipitation kinetics and the structure of calcium-silicate-hydrate gels, A Yadav and NMA Krishnan, SOFT MATTER, 17, 8902-8914 (2021). (DOI: 10.1039/d1sm00838b) (abstract)
Elucidation of thermo-mechanical properties of silicon nanowires from a molecular dynamics perspective, F Hasheminia and Y Bahari and A Rajabpour and S Arabha, COMPUTATIONAL MATERIALS SCIENCE, 200, 110821 (2021). (DOI: 10.1016/j.commatsci.2021.110821) (abstract)
{1012} Twin interface structure and energetics in HCP materials, G Gengor and ASK Mohammed and H Sehitoglu, ACTA MATERIALIA, 219, 117256 (2021). (DOI: 10.1016/j.actamat.2021.117256) (abstract)
Crystal Structure Prediction as a Tool for Identifying Components of Disordered Structures from Powder Diffraction: A Case Study of Benzamide II, EJ Chan and AG Shtukenberg and ME Tuckerman and B Kahr, CRYSTAL GROWTH & DESIGN, 21, 5544-5557 (2021). (DOI: 10.1021/acs.cgd.1c00261) (abstract)
Glass transition of ion-containing polymer melts in bulk and thin films, W Li and MO de la Cruz, SOFT MATTER, 17, 8420-8433 (2021). (DOI: 10.1039/d1sm01098k) (abstract)
Film Thickness and Composition Effects in Symmetric Ternary Block Copolymer/Homopolymer Blend Films: Domain Spacing and Orientation, K Toth and S Bae and CO Osuji and KG Yager and GS Doerk, MACROMOLECULES, 54, 7970-7986 (2021). (DOI: 10.1021/acs.macromol.1c01032) (abstract)
Microbial production of megadalton titin yields fibers with advantageous mechanical properties, CH Bowen and CJ Sargent and A Wang and YG Zhu and XY Chang and JY Li and XY Mu and JM Galazka and YS Jun and S Keten and FZ Zhang, NATURE COMMUNICATIONS, 12, 5182 (2021). (DOI: 10.1038/s41467-021-25360-6) (abstract)
Chirality, temperature, and vacancy effects on mechanical behavior of monolayer zinc-sulfide, ASMJ Islam and MS Hasan and MS Islam and J Park, COMPUTATIONAL MATERIALS SCIENCE, 200, 110824 (2021). (DOI: 10.1016/j.commatsci.2021.110824) (abstract)
Thermal conductivity of molten alkali halides: The phenomenology and molecular dynamic simulations, DO Zakiryanov and NK Tkachev, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 181, 121863 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121863) (abstract)
Microstructure and catalytic properties of Fe3O4/BN, Fe3O4(Pt)/BN, and FePt/BN heterogeneous nanomaterials in CO2 hydrogenation reaction: Experimental and theoretical insights, AS Konopatsky and KL Firestein and ND Evdokimenko and AL Kustov and VS Baidyshev and IV Chepkasov and ZI Popov and AT Matveev and IV Shetinin and DV Leybo and IN Volkov and AM Kovalskii and D Golberg and DV Shtansky, JOURNAL OF CATALYSIS, 402, 130-142 (2021). (DOI: 10.1016/j.jcat.2021.08.026) (abstract)
Thermal self-synchronization of nano-objects, ZW Zhang and YY Guo and M Bescond and J Chen and M Nomura and S Volz, JOURNAL OF APPLIED PHYSICS, 130, 084301 (2021). (DOI: 10.1063/5.0058252) (abstract)
Molecular level insight into the solvation of cellulose in deep eutectic solvents, V Alizadeh and B Kirchner, JOURNAL OF CHEMICAL PHYSICS, 155, 084501 (2021). (DOI: 10.1063/5.0058333) (abstract)
Molecular dynamics-guided material model for the simulation of shock- induced pore collapse in beta- octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (beta-HMX), P Das and P Zhao and D Perera and T Sewell and HS Udaykumar, JOURNAL OF APPLIED PHYSICS, 130, 085901 (2021). (DOI: 10.1063/5.0056560) (abstract)
Thermal decomposition mechanisms of LLM-105/HTPB plastic-bonded explosive: ReaxFF-lg molecular dynamics simulations, QH Lan and HG Zhang and YX Ni and J Chen and HY Wang, JOURNAL OF ENERGETIC MATERIALS (2021). (DOI: 10.1080/07370652.2021.1968071) (abstract)
Ultrasensitive Detection of Dopamine, IL-6 and SARS-CoV-2 Proteins on Crumpled Graphene FET Biosensor, MT Hwang and I Park and M Heiranian and A Taqieddin and SY You and V Faramarzi and AA Pak and AM Zande and NR Aluru and R Bashir, ADVANCED MATERIALS TECHNOLOGIES, 6, 2100712 (2021). (DOI: 10.1002/admt.202100712) (abstract)
Influence of chain stiffness on semiflexible polymer melts in two dimensions via molecular dynamics simulation, JM Kim, MOLECULAR SIMULATION, 47, 1290-1298 (2021). (DOI: 10.1080/08927022.2021.1970155) (abstract)
Two-phase solid/liquid mixture of water/carbon nanotubes at the equilibration phase of atomic structures: Atomic value effects in a microchannel using the molecular dynamics method, M Naderi and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 339, 116820 (2021). (DOI: 10.1016/j.molliq.2021.116820) (abstract)
Effect of configuration-dependent multi-body forces on interconversion kinetics of a chiral tetramer model, ND Petsev and FH Stillinger and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 155, 084105 (2021). (DOI: 10.1063/5.0060266) (abstract)
Strain rate-dependent tensile response of glassy silicon nanowires studied by accelerated atomistic simulations, YM Zhang and PH Cao and BH Deng and LP Huang and YF Shi, JOURNAL OF APPLIED PHYSICS, 130, 085105 (2021). (DOI: 10.1063/5.0060136) (abstract)
Role of a nanoparticle network in polymer mechanical reinforcement: insights from molecular dynamics simulations, X Li and ZW Li and JX Shen and ZJ Zheng and J Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 21797-21807 (2021). (DOI: 10.1039/d1cp03153h) (abstract)
Molecular dynamics modeling and simulation of silicon dioxide-low salinity water nanofluid for enhanced oil recovery, AF Firooz and A Hashemi and G Zargar and Y Tamsilian, JOURNAL OF MOLECULAR LIQUIDS, 339, 116834 (2021). (DOI: 10.1016/j.molliq.2021.116834) (abstract)
Negative interlayer shear effect on a double-layered van der Waals material resonator, JC Zhang and RM Liu and LF Wang, PHYSICAL REVIEW B, 104, 085437 (2021). (DOI: 10.1103/PhysRevB.104.085437) (abstract)
Rheological mechanism of polymer nanocomposites filled with spherical nanoparticles: Insight from molecular dynamics simulation, HX Li and HY Wu and WF Zhang and XY Zhao and LQ Zhang and YY Gao, POLYMER, 231, 124129 (2021). (DOI: 10.1016/j.polymer.2021.124129) (abstract)
Multiscale study on the mechanical behaviour of catalyst layer under tensile and humidity cyclic loading, C Feng and KN Qu and J Zheng and PW Ming, COMPOSITE STRUCTURES, 276, 114571 (2021). (DOI: 10.1016/j.compstruct.2021.114571) (abstract)
Effect of interfacial structures on phonon transport across atomically precise Si/Al heterojunctions, ZX Lu and NP Smith and MP Prange and RA Bunker and JL Orrell and AM Chaka, PHYSICAL REVIEW MATERIALS, 5, 086002 (2021). (DOI: 10.1103/PhysRevMaterials.5.086002) (abstract)
Direct observation of ultrafast hydrogen bond strengthening in liquid water, J Yang and R Dettori and JPF Nunes and NH List and E Biasin and M Centurion and ZJ Chen and AA Cordones and DP Deponte and TF Heinz and ME Kozina and K Ledbetter and MF Lin and AM Lindenberg and MAZ Mo and A Nilsson and XZ Shen and TJA Wolf and D Donadio and KJ Gaffney and TJ Martinez and XJ Wang, NATURE, 596, 531-+ (2021). (DOI: 10.1038/s41586-021-03793-9) (abstract)
Bifurcation of nanoscale thermolubric friction behavior for sliding on MoS2, KR Hasz and MR Vazirisereshk and A Martini and RW Carpick, PHYSICAL REVIEW MATERIALS, 5, 083607 (2021). (DOI: 10.1103/PhysRevMaterials.5.083607) (abstract)
Spatial correlations of entangled polymer dynamics, JH Ma and JMY Carrillo and C Do and WR Chen and P Falus and ZQ Shen and K Hong and BG Sumpter and YY Wang, PHYSICAL REVIEW E, 104, 024503 (2021). (DOI: 10.1103/PhysRevE.104.024503) (abstract)
Molecular dynamics study on the relationship between phase transition mechanism and loading direction of AZ31, QH Yang and C Xue and ZB Chu and YG Li and LF Ma and H Gao, SCIENTIFIC REPORTS, 11, 17229 (2021). (DOI: 10.1038/s41598-021-96469-3) (abstract)
NaP1 zeolite membranes with high selectivity for water-alcohol pervaporation, JC Guo and CL Zou and CY Chiang and TA Chang and JJ Chen and LC Lin and DY Kang, JOURNAL OF MEMBRANE SCIENCE, 639, 119762 (2021). (DOI: 10.1016/j.memsci.2021.119762) (abstract)
Energy-Based Interface Detection for Phase Change Processes of Monatomic Fluids in Nanoconfinements, M Ozsipahi and Y Akkus and CT Nguyen and A Beskok, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 8397-8403 (2021). (DOI: 10.1021/acs.jpclett.1c02517) (abstract)
Revealing the medium-range structure of glassy silica using force- enhanced atomic refinement, Q Zhou and Y Shi and BH Deng and T Du and LJ Guo and MM Smedskjaer and M Bauchy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 573, 121138 (2021). (DOI: 10.1016/j.jnoncrysol.2021.121138) (abstract)
Molecular Dynamics Simulations on the Entrance of Methane and p-Xylene into ZSM-5 Zeolite, MC Zhao and WL Huang and W Ge, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 60, 13358-13367 (2021). (DOI: 10.1021/acs.iecr.1c01611) (abstract)
Multiscale Investigation of the Diffusion Mechanism within the Solid- Electrolyte Interface Layer: Coupling Quantum Mechanics, Molecular Dynamics, and Macroscale Mathematical Modeling, A Lanjan and Z Moradi and S Srinivasan, ACS APPLIED MATERIALS & INTERFACES, 13, 42220-42229 (2021). (DOI: 10.1021/acsami.1c12322) (abstract)
Effect of Oxygen Plasma Treatment on the Structure and Mechanical Properties of Bilayer Graphene Studied by Molecular Dynamics Simulation, JC Chen and JY Pei and HY Zhao, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 19345-19352 (2021). (DOI: 10.1021/acs.jpcc.1c02610) (abstract)
Role of nanotube chirality on the mechanical characteristics of pillared graphene, YW Lin and K Xu and XZ Cao and ZS Zhang and JY Wu, MECHANICS OF MATERIALS, 162, 104035 (2021). (DOI: 10.1016/j.mechmat.2021.104035) (abstract)
Prediction and optimization of the thermal transport in hybrid carbon- boron nitride honeycombs using machine learning, Y Du and PH Ying and J Zhang, CARBON, 184, 492-503 (2021). (DOI: 10.1016/j.carbon.2021.08.035) (abstract)
The effect of inorganic salt on the mechanical properties of montmorillonite and its mechanism: A molecular dynamics study, ZF Han and Y Cui and Q Meng and MC He and XH Yan, CHEMICAL PHYSICS LETTERS, 781, 138982 (2021). (DOI: 10.1016/j.cplett.2021.138982) (abstract)
Overview of the Adsorption and Transport Properties of Water, Ions, Carbon Dioxide, and Methane in Swelling Clays, AKN Nair and RH Cui and SY Sun, ACS EARTH AND SPACE CHEMISTRY, 5, 2599-2611 (2021). (DOI: 10.1021/acsearthspacechem.1c00160) (abstract)
Electrochemical adsorption of hydrogen on mixed Pd2Pt nanostructures, E Schulte and E Santos and P Quaino, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 344001 (2021). (DOI: 10.1088/1361-648X/ac06f1) (abstract)
Subsize Pt-based intermetallic compound enables long-term cyclic mass activity for fuel-cell reduction, H Cheng and RJ Gui and H Yu and C Wang and S Liu and HF Liu and TP Zhou and N Zhang and XS Zheng and WS Chu and Y Lin and HA Wu and CZ Wu and Y Xie, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2104026118 (2021). (DOI: 10.1073/pnas.2104026118) (abstract)
Effect of the atomic construction and preparation procedure on the deformation behaviour of CuZr metallic glasses, N Amigo, MOLECULAR SIMULATION, 47, 1250-1257 (2021). (DOI: 10.1080/08927022.2021.1967345) (abstract)
Database-driven semigrand canonical Monte Carlo method: Application to segregation isotherm on defects in alloys, RP Campos and S Shinzato and A Ishii and S Nakamura and S Ogata, PHYSICAL REVIEW E, 104, 025310 (2021). (DOI: 10.1103/PhysRevE.104.025310) (abstract)
Unveiling nucleation dynamics by seeded and spontaneous crystallization in supercooled liquids, L Separdar and JP Rino and ED Zanotto, COMPUTATIONAL MATERIALS SCIENCE, 199, 110802 (2021). (DOI: 10.1016/j.commatsci.2021.110802) (abstract)
Ab Initio Simulations of Poorly and Well Equilibrated (CH3CN)(n)(-) Cluster Anions: Assigning Experimental Photoelectron Peaks to Surface- Bound Electrons and Solvated Monomer and Dimer Anions, WA Narvaez and BJ Schwartz, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 7685-7693 (2021). (DOI: 10.1021/acs.jpca.1c05855) (abstract)
Combining ReaxFF Simulations and Experiments to Evaluate the Structure- Property Characteristics of Polymeric Binders in Si-Based Li-Ion Batteries, M Bhati and QA Nguyen and SL Biswal and TP Senftle, ACS APPLIED MATERIALS & INTERFACES, 13, 41956-41967 (2021). (DOI: 10.1021/acsami.1c08484) (abstract)
Strain Hardening in Graphene Foams under Shear, T Yang and C Wang and ZB Wu, ACS OMEGA, 6, 22780-22790 (2021). (DOI: 10.1021/acsomega.1c03127) (abstract)
In-plane thermal conductivity of multi-walled carbon nanotube yarns under mechanical loading, B Goh and KJ Kim and CL Park and ES Kim and SH Kim and J Choi, CARBON, 184, 452-462 (2021). (DOI: 10.1016/j.carbon.2021.08.047) (abstract)
Hydrophobic-to-hydrophilic affinity change of sub-monolayer water molecules at water-graphene interfaces, R Seki and H Takamatsu and Y Suzuki and Y Oya and T Ohba, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 628, 127393 (2021). (DOI: 10.1016/j.colsurfa.2021.127393) (abstract)
Intrinsic kink deformation in nanocellulose, YZ Hou and ZZ He and YB Zhu and HA Wu, CARBOHYDRATE POLYMERS, 273, 118578 (2021). (DOI: 10.1016/j.carbpol.2021.118578) (abstract)
Anomalous elasticity and plastic screening in amorphous solids, A Lemaitre and C Mondal and M Moshe and I Procaccia and S Roy and K Screiber-Re'em, PHYSICAL REVIEW E, 104, 024904 (2021). (DOI: 10.1103/PhysRevE.104.024904) (abstract)
Flat bands, electron interactions, and magnetic order in magic-angle mono-trilayer graphene, ZAH Goodwin and L Klebl and V Vitale and X Liang and V Gogtay and X van Gorp and DM Kennes and AA Mostofi and J Lischner, PHYSICAL REVIEW MATERIALS, 5, 084008 (2021). (DOI: 10.1103/PhysRevMaterials.5.084008) (abstract)
Improved Al-Mg alloy surface segregation predictions with a machine learning atomistic potential, CM Andolina and JG Wright and N Das and WA Saidi, PHYSICAL REVIEW MATERIALS, 5, 083804 (2021). (DOI: 10.1103/PhysRevMaterials.5.083804) (abstract)
Evolution of the structure and mechanical performance of Cansas-II SiC fibres after thermal treatment, XH Chen and ZG Sun and XM Niu and J Bian and YD Song and JC Liu, CERAMICS INTERNATIONAL, 47, 27217-27229 (2021). (DOI: 10.1016/j.ceramint.2021.06.144) (abstract)
Predicted Properties of Active Catalyst Sites on Amorphous Silica: Impact of Silica Preoptimization Protocol, C Vandervelden and A Jystad and B Peters and M Caricato, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 60, 12834-12846 (2021). (DOI: 10.1021/acs.iecr.1c01849) (abstract)
Electrical conductivity of porous binary powder mixtures, MA Cooper and WW Erikson and MS Oliver, MECHANICS OF MATERIALS, 162, 104026 (2021). (DOI: 10.1016/j.mechmat.2021.104026) (abstract)
Role of Surface Templating on Ice Nucleation Efficiency on a Silver Iodide Surface, Z Liu and C Li and EC Goonetilleke and Y Cui and XH Huang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18857-18865 (2021). (DOI: 10.1021/acs.jpcc.1c01113) (abstract)
Reflection and transmission of an incident solitary wave at an interface of a binary complex plasma in a microgravity condition, XR Hong and W Sun and M Schwabe and CR Du and WS Duan, PHYSICAL REVIEW E, 104, 025206 (2021). (DOI: 10.1103/PhysRevE.104.025206) (abstract)
Continuous Water Filling in a Graphene Nanochannel: A Molecular Dynamics Study, Z Chen and JW Yang and CP Ma and K Zhou and SP Jiao, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9824-9833 (2021). (DOI: 10.1021/acs.jpcb.1c05658) (abstract)
Molecular Origins of Deformation in Amorphous Methane Hydrates, PQ Cao, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9811-9823 (2021). (DOI: 10.1021/acs.jpcb.1c03777) (abstract)
Effect of Anisotropy of Potassium Dihydrogen Phosphate Crystals on Its Deformation Mechanisms Subjected to Nanoindentation, SY Yang and LC Zhang and ZH Wu, ACS APPLIED MATERIALS & INTERFACES, 13, 41351-41360 (2021). (DOI: 10.1021/acsami.1c12349) (abstract)
MD simulation of hundred-billion-metal-atom cascade collision on Sunway Taihulight, GS Chu and Y Li and RC Zhao and S Ren and W Yang and XF He and CJ Hu and J Wang, COMPUTER PHYSICS COMMUNICATIONS, 269, 108128 (2021). (DOI: 10.1016/j.cpc.2021.108128) (abstract)
Art of Architecture: Efficient Transport through Solvent-Filled Metal- Organic Frameworks Regulated by Topology, R Wang and BC Bukowski and JX Duan and JY Sui and RQ Snurr and JT Hupp, CHEMISTRY OF MATERIALS, 33, 6832-6840 (2021). (DOI: 10.1021/acs.chemmater.1c01536) (abstract)
What Determines the Electrochemical Properties of Nitrogenated Amorphous Carbon Thin Films?, J Etula and N Wester and T Liljestrom and S Sainio and T Palomaki and K Arstila and T Sajavaara and J Koskinen and MA Caro and T Laurila, CHEMISTRY OF MATERIALS, 33, 6813-6824 (2021). (DOI: 10.1021/acs.chemmater.1c01519) (abstract)
Molecular insights into the separation mechanism of imidazole-based ionic liquid supported membranes, T Wan and LX Zhou and K Gong and KY Zhang and J Zhang and X Wang and YG Yan, JOURNAL OF MOLECULAR LIQUIDS, 340, 117173 (2021). (DOI: 10.1016/j.molliq.2021.117173) (abstract)
The Molecular dynamics study of atomic Management and thermal behavior of Al-Water Nanofluid: A two phase unsteady simulation, YH Shi and S Allahyari and SM Sajadi and MA Alazwari and P Firouzi and NH Abu-Hamdeh and F Ghaemi and D Baleanu and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 340, 117286 (2021). (DOI: 10.1016/j.molliq.2021.117286) (abstract)
Structure and dynamics of aromatic and alkyl substituted Imidazolium- based ionic liquids, VH Paschoal and MCC Ribeiro, JOURNAL OF MOLECULAR LIQUIDS, 340, 117285 (2021). (DOI: 10.1016/j.molliq.2021.117285) (abstract)
A molecular dynamics simulation of Ti-TiN multilayer deposition on FeCrNi(001) alloy substrate, H Amini and P Gholizadeh and E Poursaeidi and J Davoodi, VACUUM, 193, 110519 (2021). (DOI: 10.1016/j.vacuum.2021.110519) (abstract)
Molecular Dynamics Simulations of the Thermally and Stress-Activated Glide of a < 0001 >{1(1)over-bar00} Screw Dislocation in AlN, YT Zhao and QK Wang and Z Li and DY Fu and G Zhang and JS Wu and ZM Ren, CRYSTAL GROWTH & DESIGN, 21, 5614-5620 (2021). (DOI: 10.1021/acs.cgd.1c00428) (abstract)
Does mesoscopic elasticity control viscous slowing down in glassforming liquids?, G Kapteijns and D Richard and E Bouchbinder and TB Schroder and JC Dyre and E Lerner, JOURNAL OF CHEMICAL PHYSICS, 155, 074502 (2021). (DOI: 10.1063/5.0051193) (abstract)
AENET-LAMMPS and AENET-TINKER: Interfaces for accurate and efficient molecular dynamics simulations with machine learning potentials, MS Chen and T Morawietz and H Mori and TE Markland and N Artrith, JOURNAL OF CHEMICAL PHYSICS, 155, 074801 (2021). (DOI: 10.1063/5.0063880) (abstract)
A modified nudged elastic band algorithm with adaptive spring lengths, D Mandelli and M Parrinello, JOURNAL OF CHEMICAL PHYSICS, 155, 074103 (2021). (DOI: 10.1063/5.0059593) (abstract)
Atomistic simulations of effects of Zr solute and loading mode on mechanical behavior of nanocrystalline Cu, CD Wu and HX Li, JOURNAL OF APPLIED PHYSICS, 130, 075102 (2021). (DOI: 10.1063/5.0055939) (abstract)
A nanoscale study of size scale, strain rate, temperature, and stress state effects on damage and fracture of polyethylene, AL Bowman and S Mun and BD Huddleston and SR Gwaltney and MI Baskes and MF Horstemeyer, MECHANICS OF MATERIALS, 161, 104008 (2021). (DOI: 10.1016/j.mechmat.2021.104008) (abstract)
Spalling fracture of Ni/Al nanolaminates influenced by chemical reaction, X Tian and MZ Xiang and JZ Cui and GY Ji and ZJ Fu, JOURNAL OF APPLIED PHYSICS, 130, 075103 (2021). (DOI: 10.1063/5.0056596) (abstract)
Frictional characteristics of graphene layers with embedded nanopores, MJ Tong and Y Jiang and LY Wang and CY Wang and C Tang, NANOTECHNOLOGY, 32, 345701 (2021). (DOI: 10.1088/1361-6528/ac002b) (abstract)
Microscopic deformation mechanism and main influencing factors of carbon nanotube coated graphene foams under uniaxial compression, S Wang and C Wang and MB Khan and SH Chen, NANOTECHNOLOGY, 32, 345704 (2021). (DOI: 10.1088/1361-6528/ac020c) (abstract)
Evaluation of Methods for Viscosity Simulations of Lubricants at Different Temperatures and Pressures: A Case Study on PAO-2, D Mathas and W Holweger and M Wolf and C Bohnert and V Bakolas and J Procelewska and L Wang and S Bair and CK Skylaris, TRIBOLOGY TRANSACTIONS, 64, 1138-1148 (2021). (DOI: 10.1080/10402004.2021.1922790) (abstract)
Reactive molecular dynamics simulation in the early stage of naphthalene carbonisation, HY Yang and LX Wang and H Zhou and H Song and CL Wang and Q Ren and QM Fan, MOLECULAR SIMULATION, 47, 1282-1289 (2021). (DOI: 10.1080/08927022.2021.1967950) (abstract)
Coulombic effect on permeation of CO2 in metal-organic framework membranes, TH Hung and XP Deng and Q Lyu and LC Lin and DY Kang, JOURNAL OF MEMBRANE SCIENCE, 639, 119742 (2021). (DOI: 10.1016/j.memsci.2021.119742) (abstract)
Interior Melting of Rapidly Heated Gold Nanoparticles, JX Chen and XF Fan and JL Liu and CZ Gu and YF Shi and WT Zheng and DJ Singh, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 8170-8177 (2021). (DOI: 10.1021/acs.jpclett.1c02081) (abstract)
Molecular Interactions and Layer Stacking Dictate Covalent Organic Framework Effective Pore Size, PHH Duong and YK Shin and VA Kuehl and MM Afroz and JO Hoberg and B Parkinson and ACT van Duin and KD Li-Oakey, ACS APPLIED MATERIALS & INTERFACES, 13, 42164-42175 (2021). (DOI: 10.1021/acsami.1c10866) (abstract)
A molecular dynamics study of displacement cascades and radiation induced amorphization in Li2TiO3, DR Sahoo and P Chaudhuri and N Swaminathan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110783 (2021). (DOI: 10.1016/j.commatsci.2021.110783) (abstract)
Mechanism for anisotropic ejection of atoms from fcc (100) metal surface by low-energy argon ion bombardment: Molecular dynamics simulation, G Zhu and WY Liu and ZY Gan and BJ Xiao, VACUUM, 193, 110524 (2021). (DOI: 10.1016/j.vacuum.2021.110524) (abstract)
The effect of temperature and cascade collision on thermal conductivity of 3C-SiC: A molecular dynamics study, Q Wang and N Gui and XL Huang and XT Yang and JY Tu and SY Jiang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 180, 121822 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121822) (abstract)
Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions, L Alzate-Vargas and SM Blau and EWC Spotte-Smith and S Allu and KA Persson and JL Fattebert, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18588-18596 (2021). (DOI: 10.1021/acs.jpcc.1c04149) (abstract)
CAN: A new program to streamline preparation of molecular coordinate files for molecular dynamics simulations, JA Parkman and CA Barksdale and DJ Michaelis, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 2031-2035 (2021). (DOI: 10.1002/jcc.26729) (abstract)
Thermal fluctuations and carrier localization induced by dynamic disorder in MAPbI(3) described by first-principles based tight-binding model, DJ Abramovitch and WA Saidi and LZ Tan, PHYSICAL REVIEW MATERIALS, 5, 085404 (2021). (DOI: 10.1103/PhysRevMaterials.5.085404) (abstract)
Kust-I: a high-performance two-dimensional graphene-based material for seawater desalination, XH Yu and JC Hou and HJ Wu and J Rong and X Wang and K Xu and J Feng, JOURNAL OF MATERIALS CHEMISTRY A, 9, 21158-21166 (2021). (DOI: 10.1039/d1ta05322a) (abstract)
Molecular Origin of Wettability Alteration of Subsurface Porous Media upon Gas Pressure Variations, TA Ho and YF Wang, ACS APPLIED MATERIALS & INTERFACES, 13, 41330-41338 (2021). (DOI: 10.1021/acsami.1c11540) (abstract)
Design and Fabrication of a Sandwichlike Zn/Cu/Al-Zr Coating for Superior Anticorrosive Protection Performance of ZM5 Mg Alloy, LM Chen and Y Yang and GX Wang and YL Wang and SO Adede and M Zhang and CS Jiao and D Wang and DS Yan and YB Liu and DJ Chen and WB Wang, ACS APPLIED MATERIALS & INTERFACES, 13, 41120-41130 (2021). (DOI: 10.1021/acsami.1c11920) (abstract)
Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets, F Molaei and MZ Dehaghani and A Salmankhani and S Fooladpanjeh and SM Sajadi and ME Safa and O Abida and S Habibzadeh and AH Mashhadzadeh and MR Saeb, COMPUTATIONAL MATERIALS SCIENCE, 200, 110770 (2021). (DOI: 10.1016/j.commatsci.2021.110770) (abstract)
Defect accumulation and evolution in refractory multi-principal element alloys, SJ Zhao and YX Xiong and SH Ma and J Zhang and BA Xu and JJ Kai, ACTA MATERIALIA, 219, 117233 (2021). (DOI: 10.1016/j.actamat.2021.117233) (abstract)
Investigation of vibrational manner of carbon nanotubes in the vicinity of ultrasonic argon flow using molecular dynamics simulation, I Karami and SA Eftekhari and D Toghraie, SCIENTIFIC REPORTS, 11, 16912 (2021). (DOI: 10.1038/s41598-021-96328-1) (abstract)
The study of water wettability on solid surfaces by molecular dynamics simulation, YH Yu and XW Xu and JP Liu and YH Liu and WH Cai and JX Chen, SURFACE SCIENCE, 714, 121916 (2021). (DOI: 10.1016/j.susc.2021.121916) (abstract)
Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations, SPK Pathirannahalage and N Meftahi and A Elbourne and ACG Weiss and CF McConville and A Padua and DA Winkler and MC Gomes and TL Greaves and TC Le and QA Besford and AJ Christofferson, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 4521-4536 (2021). (DOI: 10.1021/acs.jcim.1c00794) (abstract)
Molecular simulation of adsorption thermodynamics and dynamics behavior of GOs at air-water interface, SY Gu and K Chen and YZ Jin and XN Yang, MOLECULAR SIMULATION, 47, 1273-1281 (2021). (DOI: 10.1080/08927022.2021.1967347) (abstract)
Capillary method and molecular dynamics study of the diffusion and molecular structures of vanadium(IV)-ligand complexes, T Wu and ZL Geng and Q Shen and YH Guo and JH Lan, JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY, 329, 1537-1544 (2021). (DOI: 10.1007/s10967-021-07898-3) (abstract)
Research on homogeneous nucleation and microstructure evolution of aluminium alloy melt, L Zhan and MZ Wu and XG Qin, ROYAL SOCIETY OPEN SCIENCE, 8, 210501 (2021). (DOI: 10.1098/rsos.210501) (abstract)
Molecular-Dynamics Simulations on Nanoindentation of Graphene-Diamond Composite Superstructures in Interlayer-Bonded Twisted Bilayer Graphene: Implications for Mechanical Metamaterials, MX Chen and A Weerasinghe and AR Muniz and A Ramasubramaniam and D Maroudas, ACS APPLIED NANO MATERIALS, 4, 8611-8625 (2021). (DOI: 10.1021/acsanm.1c02236) (abstract)
Robust Superlubricity and Moire Lattice's Size Dependence on Friction between Graphdiyne Layers, XP Ruan and JQ Shi and XM Wang and WY Wang and XL Fan and F Zhou, ACS APPLIED MATERIALS & INTERFACES, 13, 40901-40908 (2021). (DOI: 10.1021/acsami.1c09970) (abstract)
Numerical simulation of the primary displacement damage in GaAs1-xNx with low nitrogen atomic content, TX Jia and ZJ Wang and YY Xue and QL Jiao and X Yang and X Nie and SK Lai and WY Ma and BP He and MB Liu, COMPUTATIONAL MATERIALS SCIENCE, 200, 110765 (2021). (DOI: 10.1016/j.commatsci.2021.110765) (abstract)
Multiscale modelling of graphene sheet and its application in laminated composites, Y Wang and KM Niu and Y Wu, COMPOSITE STRUCTURES, 276, 114416 (2021). (DOI: 10.1016/j.compstruct.2021.114416) (abstract)
Effect of Cooling Rate on the Phase Formation of AlCoCrFeNi High- Entropy Alloy, P Sreeramagiri and A Roy and G Balasubramanian, JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 42, 772-780 (2021). (DOI: 10.1007/s11669-021-00918-5) (abstract)
In situ three-dimensional spider web construction and mechanics, IS Su and N Narayanan and MA Logrono and K Guo and A Bisshop and R Muhlethaler and T Saraceno and MJ Buehler, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2101296118 (2021). (DOI: 10.1073/pnas.2101296118) (abstract)
Liquid-Liquid Critical Point in Phosphorus, MY Yang and T Karmakar and M Parrinello, PHYSICAL REVIEW LETTERS, 127, 080603 (2021). (DOI: 10.1103/PhysRevLett.127.080603) (abstract)
Controlled Organization of Inorganic Materials Using Biological Molecules for Activating Therapeutic Functionalities, M Chandler and B Minevich and B Roark and M Viard and MB Johnson and MH Rizvi and TA Deaton and S Kozlov and M Panigaj and JB Tracy and YG Yingling and O Gang and KA Afonin, ACS APPLIED MATERIALS & INTERFACES, 13, 39030-39041 (2021). (DOI: 10.1021/acsami.1c09230) (abstract)
High-Speed Atomic Force Microscopy of the Structure and Dynamics of Calcite Nanoscale Etch Pits, K Miyata and K Takeuchi and Y Kawagoe and P Spijker and J Tracey and AS Foster and T Fukuma, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 8039-8045 (2021). (DOI: 10.1021/acs.jpclett.1c02088) (abstract)
Behaviors of NaCl Ions Intruding into Methane Hydrate under a Static Electric Field, KH Li and BB Chen and MJ Yang and YC Song and LL Jiang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18483-18493 (2021). (DOI: 10.1021/acs.jpcc.1c04691) (abstract)
Vesicle deformation and division induced by flip-flops of lipid molecules, N Urakami and Y Sakuma and T Chiba and M Imai, SOFT MATTER, 17, 8434-8445 (2021). (DOI: 10.1039/d1sm00847a) (abstract)
Temperature- and Defect-Induced Uniaxial Tensile Mechanical Behaviors and the Fracture Mechanism of Two-Dimensional Silicon Germanide, ASMJ Islam and MS Akbar and MS Islam and J Park, ACS OMEGA, 6, 21861-21871 (2021). (DOI: 10.1021/acsomega.1c01691) (abstract)
Thermoconformational Behavior of Cellulose Nanofiber Films as a Device Substrate and Their Superior Flexibility and Durability to Glass, V Pakharenko and S Mukherjee and OAT Dias and C Wu and J Manion and CV Singh and D Seferos and J Tjong and K Oksman and M Sain, ACS APPLIED MATERIALS & INTERFACES, 13, 40853-40862 (2021). (DOI: 10.1021/acsami.1c10589) (abstract)
Peeling of graphene/molybdenum disulfide heterostructure at different angles: A continuum model with accommodations for van der Waals interaction, ZX Wei and K Lin and XH Wang and YP Zhao, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 150, 106592 (2021). (DOI: 10.1016/j.compositesa.2021.106592) (abstract)
Machine Learning Directed Optimization of Classical Molecular Modeling Force Fields, BJ Befort and RS DeFever and GM Tow and AW Dowling and EJ Maginn, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 4400-4414 (2021). (DOI: 10.1021/acs.jcim.1c00448) (abstract)
The deformation mechanisms and mechanical properties of Cu/Fe multilayer during compression process, XT Feng and ZJ Lin and K Xin and WW Pang, JOURNAL OF MATERIALS RESEARCH, 36, 3203-3213 (2021). (DOI: 10.1557/s43578-021-00333-z) (abstract)
Metadynamics sampling in atomic environment space for collecting training data for machine learning potentials, D Yoo and J Jung and W Jeong and S Han, NPJ COMPUTATIONAL MATERIALS, 7, 131 (2021). (DOI: 10.1038/s41524-021-00595-5) (abstract)
Dynamic mechanical contact behaviors and sintering mechanism of Al nanoparticles subjected to high-speed impact, J Jiang and PW Chen and JL Qiu and WF Sun and SA Chizhik and AA Makhaniok and GB Melnikova and TA Kuznetsova, MATERIALS CHEMISTRY AND PHYSICS, 273, 125111 (2021). (DOI: 10.1016/j.matchemphys.2021.125111) (abstract)
Temperature-dependent kinetic pathways of heterogeneous ice nucleation competing between classical and non-classical nucleation, C Li and Z Liu and EC Goonetilleke and XH Huang, NATURE COMMUNICATIONS, 12, 4954 (2021). (DOI: 10.1038/s41467-021-25267-2) (abstract)
Simultaneously enhancing the ultimate strength and ductility of high- entropy alloys via short-range ordering, S Chen and ZH Aitken and S Pattamatta and ZX Wu and ZG Yu and DJ Srolovitz and PK Liaw and YW Zhang, NATURE COMMUNICATIONS, 12, 4953 (2021). (DOI: 10.1038/s41467-021-25264-5) (abstract)
Interfacial Bonding Controls Friction in Diamond-Rock Contacts, JS Bhamra and JP Ewen and CA Latorre and JAR Bomidi and MW Bird and N Dasgupta and ACT van Duin and D Dini, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18395-18408 (2021). (DOI: 10.1021/acs.jpcc.1c02857) (abstract)
Atomistic mechanisms of adhesion and shear strength in graphene oxide- polymer interfaces, JY Choi and X Zhang and HT Nguyen and MR Roenbeck and L Mao and R Soler-Crespo and ST Nguyen and HD Espinosa, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 156, 104578 (2021). (DOI: 10.1016/j.jmps.2021.104578) (abstract)
The topologically close-packed Fe70Cu15Ni15 nanoparticles- A simulation study, X Li and ZA Tian and Q Xie and KJ Dong, VACUUM, 193, 110523 (2021). (DOI: 10.1016/j.vacuum.2021.110523) (abstract)
Thermal conductivities and mechanical properties of epoxy resin as a function of the degree of cross-linking, X Wan and B Demir and M An and TR Walsh and N Yang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 180, 121821 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121821) (abstract)
Pillared-bilayer metal-organic framework membranes for dehydration of isopropanol, YJ Hsieh and CL Zou and JJ Chen and LC Lin and DY Kang, MICROPOROUS AND MESOPOROUS MATERIALS, 326, 111344 (2021). (DOI: 10.1016/j.micromeso.2021.111344) (abstract)
Dislocation Loops in Proton Irradiated Uranium-Nitrogen-Oxygen System, PY Xiu and MM Jin and K Bawane and B Tyburska-Puschel and BJ Jaques and KG Field and JJ Giglio and LF He, JOURNAL OF NUCLEAR MATERIALS, 557, 153244 (2021). (DOI: 10.1016/j.jnucmat.2021.153244) (abstract)
From atomistic tight-binding theory to macroscale drift-diffusion: Multiscale modeling and numerical simulation of uni-polar charge transport in (In,Ga)N devices with random fluctuations, M O'Donovan and D Chaudhuri and T Streckenbach and P Farrell and S Schulz and T Koprucki, JOURNAL OF APPLIED PHYSICS, 130, 065702 (2021). (DOI: 10.1063/5.0059014) (abstract)
Ultra-low thermal conductivity of nanoparticle chains: A nanoparticle based structure for thermoelectric applications, P Henadeera and N Samaraweera and C Ranasinghe and A Wijewardane, JOURNAL OF APPLIED PHYSICS, 130, 064301 (2021). (DOI: 10.1063/5.0060487) (abstract)
Water on hydroxylated silica surfaces: Work of adhesion, interfacial entropy, and droplet wetting, C Bistafa and D Surblys and H Kusudo and Y Yamaguchi, JOURNAL OF CHEMICAL PHYSICS, 155, 064703 (2021). (DOI: 10.1063/5.0056718) (abstract)
Effect and Mechanism of Hydrogen-Assisted Sulfur Intercalation for Decoupling Graphene from Cu(111) Substrate: A First-Principles Study, XC Sun and XY Luo and YL Li and FP Yu and X Zhao, APPLIED SURFACE SCIENCE, 567, 150866 (2021). (DOI: 10.1016/j.apsusc.2021.150866) (abstract)
Effect of plasticity and adhesion on the stick-slip transition at nanoscale friction, JQ Hu and XM Liu and YG Wei, TRIBOLOGY INTERNATIONAL, 164, 107230 (2021). (DOI: 10.1016/j.triboint.2021.107230) (abstract)
Atomistic simulations to study the effect of helium nanobubble on the shear deformation of nickel crystal, AK Sharma and SS Sharma and SK Singh and A Parashar, JOURNAL OF NUCLEAR MATERIALS, 557, 153245 (2021). (DOI: 10.1016/j.jnucmat.2021.153245) (abstract)
Inherent strains in chemical-vapor-deposited bilayer graphene on Cu, JL Liu and XW Zhang and Y Zhang and QC Ren and YH Jin and P Zhao, CARBON, 184, 109-114 (2021). (DOI: 10.1016/j.carbon.2021.07.074) (abstract)
Multiple coupling modes to relax shear strain during grain boundary migration, N Combe and F Mompiou and M Legros, ACTA MATERIALIA, 218, 117222 (2021). (DOI: 10.1016/j.actamat.2021.117222) (abstract)
Machine-learning integrated glassy defect from an intricate configurational-thermodynamic-dynamic space, ZY Yang and D Wei and A Zaccone and YJ Wang, PHYSICAL REVIEW B, 104, 064108 (2021). (DOI: 10.1103/PhysRevB.104.064108) (abstract)
Asymmetric assembly of Lennard-Jones Janus dimers, S Safaei and C Todd and J Yarndley and S Hendy and GR Willmott, PHYSICAL REVIEW E, 104, 024602 (2021). (DOI: 10.1103/PhysRevE.104.024602) (abstract)
Fcc vs. hcp competition in colloidal hard-sphere nucleation: on their relative stability, interfacial free energy and nucleation rate, I Sanchez-Burgos and E Sanz and C Vega and JR Espinosa, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19611-19626 (2021). (DOI: 10.1039/d1cp01784e) (abstract)
Wide range continuously tunable and fast thermal switching based on compressible graphene composite foams, TT Du and ZX Xiong and L Delgado and WZ Liao and J Peoples and R Kantharaj and PR Chowdhury and A Marconnet and XL Ruan, NATURE COMMUNICATIONS, 12, 4915 (2021). (DOI: 10.1038/s41467-021-25083-8) (abstract)
Structure of the Water Molecule Layer between Ice and Amorphous/Crystalline Surfaces Based on Molecular Dynamics Simulations, S Uchida and K Fujiwara and M Shibahara, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9601-9609 (2021). (DOI: 10.1021/acs.jpcb.1c03763) (abstract)
Molecular dynamics simulation and theoretical modeling of free surface effect on nanocrack initiation induced by grain boundary sliding in nanocrystalline materials, XT Li and WT Ma, MATERIALS LETTERS, 304, 130647 (2021). (DOI: 10.1016/j.matlet.2021.130647) (abstract)
Atomistic simulation of 100(001) crack propagation with Cu precipitates in alpha-iron, J Yin and HY Hou and JT Wang and XB Liu and F Xue, INTERNATIONAL JOURNAL OF PRESSURE VESSELS AND PIPING, 194, 104519 (2021). (DOI: 10.1016/j.ijpvp.2021.104519) (abstract)
Comparison of interatomic potentials on crack propagation properties in bcc iron, H Ji and Y Wang and J Yin and HY Hou and WS Lai and JN Mei and F Xue and BX Liu and JB Liu, INTERNATIONAL JOURNAL OF PRESSURE VESSELS AND PIPING, 194, 104524 (2021). (DOI: 10.1016/j.ijpvp.2021.104524) (abstract)
Chemical-recognition-driven selectivity of SnO2-nanowire-based gas sensors, H Park and JH Kim and D Vivod and S Kim and A Mirzaei and D Zahn and C Park and SS Kim and M Halik, NANO TODAY, 40, 101265 (2021). (DOI: 10.1016/j.nantod.2021.101265) (abstract)
Molecular dynamics simulations to explore the structure and rheological properties of normal and hyperconcentrated airway mucus, AG Ford and XZ Cao and MJ Papanikolas and T Kato and RC Boucher and MR Markovetz and DB Hill and R Freeman and MG Forest, STUDIES IN APPLIED MATHEMATICS, 147, 1369-1387 (2021). (DOI: 10.1111/sapm.12433) (abstract)
Thermal behaviour, kinetics and mechanisms of CO2 interactions with graphene: An atomic scale reactive molecular dynamic study, KJ Li and R Khanna and H Zhang and A Conejo and SF Ma and Z Liang and GY Li and M Barati and JL Zhang, CHEMICAL ENGINEERING JOURNAL, 425, 131529 (2021). (DOI: 10.1016/j.cej.2021.131529) (abstract)
Symmetry-derived structure directing agents for two-dimensional crystals of arbitrary colloids, NA Mahynski and VK Shen, SOFT MATTER, 17, 7853-7866 (2021). (DOI: 10.1039/d1sm00875g) (abstract)
Local structuring of diketopyrrolopyrrole (DPP)-based oligomers from molecular dynamics simulations, M Reisjalali and JJ Burgos-Marmol and R Manurung and A Troisi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19693-19707 (2021). (DOI: 10.1039/d1cp03257g) (abstract)
Crazing Reveals an Entanglement Network in Glassy Ring Polymers, JL Wang and T Ge, MACROMOLECULES, 54, 7500-7511 (2021). (DOI: 10.1021/acs.macromol.1c01080) (abstract)
Enhanced Evaporation of Ultrathin Water Films on Silicon-Terminated Si3N4 Nanopore Membranes, RK Liu and ZY Liu, LANGMUIR, 37, 10046-10051 (2021). (DOI: 10.1021/acs.langmuir.1c01212) (abstract)
Effect of Sodium Chloride on Internal Quasi-Liquid Layers in Ice I-h, ID Ribeiro and RGD Veiga and M de Koning, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18526-18535 (2021). (DOI: 10.1021/acs.jpcc.1c05461) (abstract)
An efficient computational framework for charge density estimation in twisted bilayer graphene, T Rakib and E Ertekin and P Pochet and HT Johnson, COMPUTATIONAL MATERIALS SCIENCE, 199, 110746 (2021). (DOI: 10.1016/j.commatsci.2021.110746) (abstract)
Radiation Effects in the Crystalline-Amorphous SiOC Polymer-Derived Ceramics: Insights from Experiments and Molecular Dynamics Simulation, M Niu and HF Gao and ZH Zhao and HJ Wang and L Su and L Zhuang and SH Jia and A Navrotsky, ACS APPLIED MATERIALS & INTERFACES, 13, 40106-40117 (2021). (DOI: 10.1021/acsami.1c10917) (abstract)
Residual Guest-Assisted MOF-5 Powder Densification, B Zheng and K Gao and D Tian and WT Yao and L Zhang and LL Wang and JL Wang, INORGANIC CHEMISTRY, 60, 13419-13424 (2021). (DOI: 10.1021/acs.inorgchem.1c01738) (abstract)
All-atom molecular dynamics simulation of acrylamide-based triblock copolymers with thermal responsive end blocks in a mixed salt solution containing divalent cations, S Rasouli and SM Hashemianzadeh and MR Moghbeli, COMPUTATIONAL MATERIALS SCIENCE, 200, 110780 (2021). (DOI: 10.1016/j.commatsci.2021.110780) (abstract)
Graphyne-3: a highly efficient candidate for separation of small gas molecules from gaseous mixtures, K Azizi and SMV Allaei and A Fathizadeh and A Sadeghi and M Sahimi, SCIENTIFIC REPORTS, 11, 16325 (2021). (DOI: 10.1038/s41598-021-95304-z) (abstract)
Rheological properties of polymer chains at a copper oxide surface: Impact of the chain length, surface coverage, and grafted polymer shape, JGS Canchaya and G Clavier and S Garruchet and B Latour and N Martzel and J Devemy and F Goujon and A Dequidt and R Blaak and E Munch and P Malfreyt, PHYSICAL REVIEW E, 104, 024501 (2021). (DOI: 10.1103/PhysRevE.104.024501) (abstract)
Atomistic simulations of dislocation mobility in refractory high- entropy alloys and the effect of chemical short-range order, S Yin and YX Zuo and A Abu-Odeh and H Zheng and XG Li and J Ding and SP Ong and M Asta and RO Ritchie, NATURE COMMUNICATIONS, 12, 4873 (2021). (DOI: 10.1038/s41467-021-25134-0) (abstract)
Steered molecular dynamics and stability analysis on PAH dimerisation and condensation on fullerene and soot surfaces, HL Yuan and WJ Kong and J Xia, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19590-19601 (2021). (DOI: 10.1039/d1cp01019k) (abstract)
Topological Effects Near Order-Disorder Transitions in Symmetric Diblock Copolymer Melts, T Herschberg and JMY Carrillo and BG Sumpter and E Panagiotou and R Kumar, MACROMOLECULES, 54, 7492-7499 (2021). (DOI: 10.1021/acs.macromol.1c00780) (abstract)
How Does the Character of Glassy-Polymeric Cavitation Depend on Entanglement Density and the Local Poisson Ratio?, K Nan and P Abritta and RS Hoy, MACROMOLECULES, 54, 7347-7353 (2021). (DOI: 10.1021/acs.macromol.1c01128) (abstract)
Electric Charge-Induced Active Control of Nucleate and Rapid Film Boiling at the Nanoscale: a Molecular Perspective, DM Basavaraja and R Kumar and AK Das, LANGMUIR, 37, 10006-10019 (2021). (DOI: 10.1021/acs.langmuir.1c01144) (abstract)
Development of Mg/Al/Si/O ReaxFF Parameters for Magnesium Aluminosilicate Glass Using an Artificial Neural Network-Assisted Genetic Algorithm, J Yeon and SC Chowdhury and CM Daksha and JW Gillespie, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18380-18394 (2021). (DOI: 10.1021/acs.jpcc.1c01190) (abstract)
A molecular investigation on lignin thermochemical conversion and carbonaceous organics deposition induced catalyst deactivation, C Chen and R Volpe and X Jiang, APPLIED ENERGY, 302, 117557 (2021). (DOI: 10.1016/j.apenergy.2021.117557) (abstract)
A study of convective heat transfer by using the hybrid MD-FVM method, Y Liu and LG Liu and WJ Zhou and JJ Wei, JOURNAL OF MOLECULAR LIQUIDS, 340, 117178 (2021). (DOI: 10.1016/j.molliq.2021.117178) (abstract)
Mechanical evaluation of bidirectional surface deformation in contact between nanometer-sized carbon particle and copper substrate: A molecular dynamics approach, B Goh and J Choi, SURFACES AND INTERFACES, 26, 101388 (2021). (DOI: 10.1016/j.surfin.2021.101388) (abstract)
Molecular dynamics simulation of extractive desulfurization of diesel oil model using magnetic ionic liquids, A Daneshvar and M Moosavi, FLUID PHASE EQUILIBRIA, 548, 113189 (2021). (DOI: 10.1016/j.fluid.2021.113189) (abstract)
When More Is Less: Plastic Weakening of Single Crystalline Ag Nanoparticles by the Polycrystalline Au Shell, A Sharma and J Amodeo and N Gazit and YS Qi and O Thomas and E Rabkin, ACS NANO, 15, 14061-14070 (2021). (DOI: 10.1021/acsnano.1c02976) (abstract)
Atomistic modeling of plastic deformation in B2-FeAl/Al nanolayered composites, SJ Dong and XY Liu and CZ Zhou, JOURNAL OF MATERIALS SCIENCE, 56, 17080-17095 (2021). (DOI: 10.1007/s10853-021-06377-0) (abstract)
Ion correlations drive charge overscreening and heterogeneous nucleation at solid-aqueous electrolyte interfaces, SS Lee and A Koishi and IC Bourg and P Fenter, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2105154118 (2021). (DOI: 10.1073/pnas.2105154118) (abstract)
Phonon magic angle in two-dimensional puckered homostructures, YF Zhang and M An and DX Song and AR Fan and DS Chen and HD Wang and WG Ma and X Zhang, JOURNAL OF MATERIALS CHEMISTRY C, 9, 12741-12750 (2021). (DOI: 10.1039/d1tc02451e) (abstract)
Molecular dynamics study on the diffusion process of AuAgCuNiPd high- entropy alloy metallurgy induced by pulsed laser heating, G Lin and JW Guo and PF Ji, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19482-19493 (2021). (DOI: 10.1039/d1cp02181h) (abstract)
Defect evolution behaviors from single sulfur point vacancies to line vacancies in monolayer molybdenum disulfide, C Gao and XY Yang and M Jiang and LX Chen and ZW Chen and CV Singh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19525-19536 (2021). (DOI: 10.1039/d1cp02852a) (abstract)
On the microscopic view of the low thermal conductivity of buckling two-dimensional materials from molecular dynamics, YT Tang and JW Che and GZ Qin, CHEMICAL PHYSICS LETTERS, 780, 138954 (2021). (DOI: 10.1016/j.cplett.2021.138954) (abstract)
Spalling modes and mechanisms of shocked nanocrystalline NiTi at different loadings and temperatures, C Lv and GJ Wang and XP Zhang and BQ Luo and N Luo and FC Wu and HA Wu and FL Tan and JH Zhao and CL Liu and CW Sun, MECHANICS OF MATERIALS, 161, 104004 (2021). (DOI: 10.1016/j.mechmat.2021.104004) (abstract)
Macromolecular Engineering and Additive Manufacturing of Poly(styrene- b-isobutylene-b-styrene), NF Shen and S Liu and P Kasbe and F Khabaz and JP Kennedy and WN Xu, ACS APPLIED POLYMER MATERIALS, 3, 4554-4562 (2021). (DOI: 10.1021/acsapm.1c00616) (abstract)
Performance-Based Screening of Porous Materials for Carbon Capture, AH Farmahini and S Krishnamurthy and D Friedrich and S Brandani and L Sarkisov, CHEMICAL REVIEWS, 121, 10666-10741 (2021). (DOI: 10.1021/acs.chemrev.0c01266) (abstract)
From excess to absolute adsorption isotherm: The effect of the adsorbed density, H Ghasemzadeh and S Babaei and S Tesson and J Azamat and M Ostadhassan, CHEMICAL ENGINEERING JOURNAL, 425, 131495 (2021). (DOI: 10.1016/j.cej.2021.131495) (abstract)
Interpolation method for crystals with many-body interactions, LA Mistryukova and NP Kryuchkov and VN Mantsevich and AV Sapelkin and SO Yurchenko, PHYSICAL REVIEW B, 104, 054108 (2021). (DOI: 10.1103/PhysRevB.104.054108) (abstract)
Quantifying multipoint ordering in alloys, JM Goff and BY Li and SB Sinnott and I Dabo, PHYSICAL REVIEW B, 104, 054109 (2021). (DOI: 10.1103/PhysRevB.104.054109) (abstract)
Experimental and molecular dynamics studies of an ultra-fast sequential hydrogen plasma process for fabricating phosphorene-based sensors, M Rajabali and H Asgharyan and VF Naeini and A Boudaghi and B Zabihi and M Foroutan and S Mohajerzadeh, SCIENTIFIC REPORTS, 11, 16076 (2021). (DOI: 10.1038/s41598-021-95463-z) (abstract)
Accelerated molecular dynamics simulations of dislocation climb in nickel, LTW Fey and AMZ Tan and TD Swinburne and D Perez and DR Trinkle, PHYSICAL REVIEW MATERIALS, 5, 083603 (2021). (DOI: 10.1103/PhysRevMaterials.5.083603) (abstract)
Anharmonic lattice dynamics of SnS across phase transition: A study using high-dimensional neural network potential, NC Ouyang and C Wang and ZZ Zeng and Y Chen, APPLIED PHYSICS LETTERS, 119, 061902 (2021). (DOI: 10.1063/5.0056317) (abstract)
Metastable liquid properties and rapid crystal growth of Ti-Ni-Al alloy investigated by electrostatic levitation and molecular dynamics simulation, RL Xiao and Y Ruan and MJ Lin and JY Qin and H Li and L Hu and BB Wei, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 64, 2200-2210 (2021). (DOI: 10.1007/s11431-021-1859-1) (abstract)
Position effects of the graphene-origami actuators on the rotation of a CNT nanomotor, K Cai and S Sun and J Shi and C Zhang and YY Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 18893-18898 (2021). (DOI: 10.1039/d1cp01950c) (abstract)
A molecular dynamics study of path-dependent grain boundary properties in nanocrystals prepared using different methods, H Sun and LK Beland, SCRIPTA MATERIALIA, 205, 114183 (2021). (DOI: 10.1016/j.scriptamat.2021.114183) (abstract)
Highly Heterogeneous Polarization and Solvation of Gold Nanoparticles in Aqueous Electrolytes, ZJ Li and VG Ruiz and M Kanduc and J Dzubiella, ACS NANO, 15, 13155-13165 (2021). (DOI: 10.1021/acsnano.1c02668) (abstract)
Ionic Conductivity of Na3Al2P3O12 Glass Electrolytes Role of Charge Compensators, SR Keshri and S Ganisetti and R Kumar and A Gaddam and K Illath and TG Ajithkumar and S Balaji and K Annapurna and N Nasani and NMA Krishnan and AR Allu, INORGANIC CHEMISTRY, 60, 12893-12905 (2021). (DOI: 10.1021/acs.inorgchem.1c01280) (abstract)
Segregation competition and complexion coexistence within a polycrystalline grain boundary network, P Garg and ZL Pan and V Turlo and TJ Rupert, ACTA MATERIALIA, 218, 117213 (2021). (DOI: 10.1016/j.actamat.2021.117213) (abstract)
Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics, MD Hossain and Q Zhang and C Tao and WA Goddard and ZT Luo, CARBON, 183, 940-947 (2021). (DOI: 10.1016/j.carbon.2021.07.080) (abstract)
Investigation of the effects of surface wettability and surface roughness on nanoscale boiling process using molecular dynamics simulation, HQ Liu and W Deng and P Ding and JY Zhao, NUCLEAR ENGINEERING AND DESIGN, 382, 111400 (2021). (DOI: 10.1016/j.nucengdes.2021.111400) (abstract)
Effect of hydrogen adsorption on the atomic-scale wear of few-layer graphene, ZR Li and F Zheng and LF Wang and FL Duan and XJ Mu, TRIBOLOGY INTERNATIONAL, 164, 107208 (2021). (DOI: 10.1016/j.triboint.2021.107208) (abstract)
Finite-size study of the athermal quasistatic yielding transition in structural glasses, D Richard and C Rainone and E Lerner, JOURNAL OF CHEMICAL PHYSICS, 155, 056101 (2021). (DOI: 10.1063/5.0053303) (abstract)
Examining normal modes as fundamental heat carriers in amorphous solids: The case of amorphous silicon, J Moon, JOURNAL OF APPLIED PHYSICS, 130, 055101 (2021). (DOI: 10.1063/5.0043597) (abstract)
Vapor sorption in binary polymer brushes: The effect of the polymer- polymer interface, LA Smook and GC Ritsema van Eck and S de Beer, JOURNAL OF CHEMICAL PHYSICS, 155, 054904 (2021). (DOI: 10.1063/5.0057065) (abstract)
Translational-rotational coupling during the scattering of a frictional sphere from a flat surface, YR Wang and P Harrowell, JOURNAL OF CHEMICAL PHYSICS, 155, 054303 (2021). (DOI: 10.1063/5.0060000) (abstract)
Collapse transition of a heterogeneous polymer in a crowded medium, Y Jung and BY Ha, JOURNAL OF CHEMICAL PHYSICS, 155, 054902 (2021). (DOI: 10.1063/5.0056446) (abstract)
Temperature effect on nanoporous gold under uniaxial tension and compression, MH Saffarini and GZ Voyiadjis and CJ Ruestes, COMPUTATIONAL MATERIALS SCIENCE, 200, 110766 (2021). (DOI: 10.1016/j.commatsci.2021.110766) (abstract)
Tuning force field parameters of ionic liquids using machine learning techniques, R Islam and MF Kabir and SR Dhruba and K Afroz, COMPUTATIONAL MATERIALS SCIENCE, 200, 110759 (2021). (DOI: 10.1016/j.commatsci.2021.110759) (abstract)
Numerical investigation of microstructure and failure of lithiated silicon under biaxial tension, S Chen and H Chen and YB Zhao and H Chathuranga and AJ Du and C Yan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110764 (2021). (DOI: 10.1016/j.commatsci.2021.110764) (abstract)
Computational assessment of Stone-Wales defects on the elastic modulus and vibration response of graphene sheets, M Braun and F Arca and MP Ariza, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 209, 106702 (2021). (DOI: 10.1016/j.ijmecsci.2021.106702) (abstract)
Modeling of emergent memory and voltage spiking in ionic transport through angstrom-scale slits, P Robin and N Kavokine and L Bocquet, SCIENCE, 373, 687-+ (2021). (DOI: 10.1126/science.abf7923) (abstract)
Evaluating the thermal conductivity coefficient of polypropylene/graphene nanocomposites: A hierarchical investigation, M Ahmadi and S Rouhi and R Ansari, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART L-JOURNAL OF MATERIALS-DESIGN AND APPLICATIONS, 235, 2762-2770 (2021). (DOI: 10.1177/14644207211035415) (abstract)
Granular mechanics simulations of collisions between chondritic aggregates, P Umstatter and HM Urbassek, ASTRONOMY & ASTROPHYSICS, 652, A40 (2021). (DOI: 10.1051/0004-6361/202141581) (abstract)
Theory and Simulations of Hybrid Networks, M Jacobs and HY Liang and AV Dobrynin, MACROMOLECULES, 54, 7337-7346 (2021). (DOI: 10.1021/acs.macromol.1c00774) (abstract)
Li+ and Oxidant Addition To Control Ionic and Electronic Conduction in Ionic Liquid-Functionalized Conjugated Polymers, D Rawlings and D Lee and J Kim and IB Magdau and G Pace and PM Richardson and EM Thomas and SPO Danielsen and SH Tolbert and TF Miller and R Seshadri and RA Segalman, CHEMISTRY OF MATERIALS, 33, 6464-6474 (2021). (DOI: 10.1021/acs.chemmater.1c01811) (abstract)
Influences of strain rate, Al concentration and grain heterogeneity on mechanical behavior of CoNiFeAlxCu1-x high-entropy alloys: a molecular dynamics simulation, LL Wang and WT Liu and BY Zhu and W Chen and F Zhang and B Liu and JL Liu and JQ Zhou and YH Zhao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 14, 2071-2084 (2021). (DOI: 10.1016/j.jmrt.2021.07.116) (abstract)
Toughening and Crack Healing Mechanisms in Nanotwinned Diamond Composites with Various Polytypes, YP Zeng and Q Zhang and YJ Wang and JX Jiang and HZ Xing and XY Li, PHYSICAL REVIEW LETTERS, 127, 066101 (2021). (DOI: 10.1103/PhysRevLett.127.066101) (abstract)
Relations Between Dynamic Localization and Solute Diffusion in Polymers, RM Elder and DM Saylor, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9372-9383 (2021). (DOI: 10.1021/acs.jpcb.1c05010) (abstract)
Molecular Simulations of Phase Equilibria and Transport Properties in a Model CO2-Expanded Lithium Perchlorate Electrolyte, ZA Piskulich and BB Laird, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9341-9349 (2021). (DOI: 10.1021/acs.jpcb.1c05369) (abstract)
Topological Constraints with Optimal Length Promote the Formation of Chromosomal Territories at Weakened Degree of Phase Separation, JC Wei and H Tian and R Zhou and YF Shao and F Song and YQ Gao, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9092-9101 (2021). (DOI: 10.1021/acs.jpcb.1c03523) (abstract)
Stern and Diffuse Layer Interactions during Ionic Strength Cycling, E Ma and J Kim and H Chang and PE Ohno and RJ Jodts and TF Miller and FM Geiger, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18002-18014 (2021). (DOI: 10.1021/acs.jpcc.1c04836) (abstract)
Signatures of the effects of defects on the bulk moduli of crystalline solids, RG Hoagland and SJ Fensin, COMPUTATIONAL MATERIALS SCIENCE, 198, 110705 (2021). (DOI: 10.1016/j.commatsci.2021.110705) (abstract)
Dynamical formation of graphene and graphane nanoscrolls, ML Pereira and LA Ribeiro and DS Galvao and JM De Sousa, CHEMICAL PHYSICS LETTERS, 780, 138919 (2021). (DOI: 10.1016/j.cplett.2021.138919) (abstract)
Melting process of fluorinated graphene: A molecular dynamics study, Y Pedram and F Marsusi and S Yousefbeigi, CHEMICAL PHYSICS LETTERS, 780, 138920 (2021). (DOI: 10.1016/j.cplett.2021.138920) (abstract)
Investigation of mechanical properties and dispersion in silica/Styrene Butadiene Rubber (SBR) nanocomposites: A ReaxFF molecular dynamics study, E Joseph and N Swaminathan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110751 (2021). (DOI: 10.1016/j.commatsci.2021.110751) (abstract)
Machine-learning interatomic potential for W-Mo alloys, G Nikoulis and J Byggmastar and J Kioseoglou and K Nordlund and F Djurabekova, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 315403 (2021). (DOI: 10.1088/1361-648X/ac03d1) (abstract)
Modeling the Ultrafast Electron Attachment Dynamics of Solvated Uracil, CS Anstoter and M DelloStritto and ML Klein and S Matsika, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 6995-7003 (2021). (DOI: 10.1021/acs.jpca.1c05288) (abstract)
Quantifying the Effects of Monomer Segment Distributions on Ion Transport in Tapered Block Polymer Electrolytes, PM Ketkar and KH Shen and MD Fan and LM Hall and TH Epps, MACROMOLECULES, 54, 7590-7602 (2021). (DOI: 10.1021/acs.macromol.1c00941) (abstract)
Molecular study on the role of solid/liquid interface in specific heat capacity of thin nanofluid film with different configurations, L Jin and SFM Noraldeen and LP Zhou and XZ Du, FLUID PHASE EQUILIBRIA, 548, 113188 (2021). (DOI: 10.1016/j.fluid.2021.113188) (abstract)
Coalescence-induced jumping and condensation of argon nanodroplets in the Cassie or the Wenzel state on nanopillar-arrayed surfaces, FF Xie and DQ Wang and YR Yang and XD Wang and DJ Lee, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 628, 127269 (2021). (DOI: 10.1016/j.colsurfa.2021.127269) (abstract)
Strong Suppression of Thermal Conductivity in the Presence of Long Terminal Alkyl Chains in Low-Disorder Molecular Semiconductors, E Selezneva and A Vercouter and G Schweicher and V Lemaur and K Broch and A Antidormi and K Takimiya and V Coropceanu and JL Bredas and C Melis and J Cornil and H Sirringhaus, ADVANCED MATERIALS, 33, 2008708 (2021). (DOI: 10.1002/adma.202008708) (abstract)
Gel breakdown in a formulated product via accumulated strain, A Clarke, SOFT MATTER, 17, 7893-7902 (2021). (DOI: 10.1039/d1sm00816a) (abstract)
Cross talk between endothelial and red blood cell glycocalyces via near-field flow, XZ Jiang and MS Goligorsky and KH Luo, BIOPHYSICAL JOURNAL, 120, 3180-3191 (2021). (DOI: 10.1016/j.bpj.2021.06.002) (abstract)
Nature of dynamic gradients, glass formation, and collective effects in ultrathin freestanding films, A Ghanekarade and AD Phan and KS Schweizer and DS Simmons, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2104398118 (2021). (DOI: 10.1073/pnas.2104398118) (abstract)
Computational Tribochemistry: A Review from Classical and Quantum Mechanics Studies, HTT Ta and NV Tran and AK Tieu and HT Zhu and HB Yu and TD Ta, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 16875-16891 (2021). (DOI: 10.1021/acs.jpcc.1c03725) (abstract)
Modelling Amorphous Nanoporous Polymers Doped with an Ionic Liquid via an Adaptable Computational Procedure, B Demir and LF Dumee, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 60, 11893-11904 (2021). (DOI: 10.1021/acs.iecr.1c01972) (abstract)
Impacts of Polar Molecules of Crude Oil on Spontaneous Imbibition in Calcite Nanoslit: A Molecular Dynamics Simulation Study, S Wang and J Wang and HQ Liu and FN Liu, ENERGY & FUELS, 35, 13671-13686 (2021). (DOI: 10.1021/acs.energyfuels.1c01403) (abstract)
Effects of local elemental ordering on defect-grain boundary interactions in high-entropy alloys, SJ Zhao, JOURNAL OF ALLOYS AND COMPOUNDS, 887, 161314 (2021). (DOI: 10.1016/j.jallcom.2021.161314) (abstract)
Molecular Dynamics Simulations of Ring Shapes on a Ring Fraction in Ring-Linear Polymer Blends, K Hagita and T Murashima, MACROMOLECULES, 54, 8043-8051 (2021). (DOI: 10.1021/acs.macromol.1c00656) (abstract)
High temperature oxidation of monolayer MoS2 and its effect on mechanical properties: A ReaxFF molecular dynamics study, MH Rahman and EH Chowdhury and S Hong, SURFACES AND INTERFACES, 26, 101371 (2021). (DOI: 10.1016/j.surfin.2021.101371) (abstract)
Long-term behavior of vacancy defects in Pu-Ga alloy: Effects of temperature and Ga concentration, L Xu and LF Wang and X Chen and XY Gao and HH Shang and HF Liu and HF Song, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1204, 113338 (2021). (DOI: 10.1016/j.comptc.2021.113338) (abstract)
Mechanical properties and thermal conductivity of newly introduced graphene-like borophanes: a reactive molecular dynamics study, JFN Dethan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 17009-17017 (2021). (DOI: 10.1039/d1cp01831k) (abstract)
Emergence of structure in columns of grains and elastic loops, A Guerra and DP Holmes, SOFT MATTER, 17, 7662-7669 (2021). (DOI: 10.1039/d1sm00787d) (abstract)
Wetting characteristics of polymer adhesives with different chain bending stiffness, WH Sha and JM Fu and FL Guo, HIGH PERFORMANCE POLYMERS, 33, 1220-1229 (2021). (DOI: 10.1177/09540083211035016) (abstract)
Mixed alkali-ion transport and storage in atomic-disordered honeycomb layered NaKNi2TeO6, T Masese and Y Miyazaki and J Rizell and GM Kanyolo and CY Chen and H Ubukata and K Kubota and K Sau and T Ikeshoji and ZD Huang and K Yoshii and T Takahashi and M Ito and H Senoh and J Hwang and A Alshehabi and K Matsumoto and T Matsunaga and K Fujii and M Yashima and M Shikano and C Tassel and H Kageyama and Y Uchimoto and R Hagiwara and T Saito, NATURE COMMUNICATIONS, 12, 4660 (2021). (DOI: 10.1038/s41467-021-24694-5) (abstract)
Hysteresis loop area scaling exponents in DNA unzipping by a periodic force: A Langevin dynamics simulation study, R Kapri, PHYSICAL REVIEW E, 104, 024401 (2021). (DOI: 10.1103/PhysRevE.104.024401) (abstract)
Modeling the heterogeneity response induced by the cascade collisions of glass-ceramics, SH Zhang and XG Guo and CY Zhang and ZJ Jin and RK Kang and DM Guo, COMPUTATIONAL MATERIALS SCIENCE, 199, 110750 (2021). (DOI: 10.1016/j.commatsci.2021.110750) (abstract)
A molecular dynamics study of domain switching in BiFeO3 nanofilm under DC electric field, H Nobarani and MA Zaeem, COMPUTATIONAL MATERIALS SCIENCE, 199, 110718 (2021). (DOI: 10.1016/j.commatsci.2021.110718) (abstract)
Molecular dynamics study of the mechanical properties of reinforced silicon structure with iron nanoparticles, Y Zhang and M Pirmoradian and D Toghraie and R Sabetvand, COMPUTATIONAL MATERIALS SCIENCE, 199, 110749 (2021). (DOI: 10.1016/j.commatsci.2021.110749) (abstract)
Molecular simulation-derived features for machine learning predictions of metal glass forming ability, BT Afflerbach and L Schultz and JH Perepezko and PM Voyles and I Szlufarska and D Morgan, COMPUTATIONAL MATERIALS SCIENCE, 199, 110728 (2021). (DOI: 10.1016/j.commatsci.2021.110728) (abstract)
Enhancing elastic properties of single element amorphous solids through long-range interactions, J Moon and T Egami, APPLIED PHYSICS LETTERS, 119, 051901 (2021). (DOI: 10.1063/5.0056108) (abstract)
3-Phonon Scattering Pathways for Vibrational Energy Transfer in Crystalline RDX, G Kumar and FG VanGessel and LB Munday and PW Chung, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 7723-7734 (2021). (DOI: 10.1021/acs.jpca.1c03225) (abstract)
Anisotropic thermal conductivity in Li2TiO3 ceramic breeder materials, M Sanjeev and MR Gilbert and ST Murphy, FUSION ENGINEERING AND DESIGN, 170, 112710 (2021). (DOI: 10.1016/j.fusengdes.2021.112710) (abstract)
Constant speed penetration into granular materials: drag forces from the quasistatic to inertial regime, LK Roth, GRANULAR MATTER, 23, 54 (2021). (DOI: 10.1007/s10035-021-01106-5) (abstract)
Analytical Models for Predicting the Nonlinear Stress-Strain Relationships and Behaviors of Two-Dimensional Carbon Materials, ZX Xiong and T Zhang and XY Li, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 88, 081005 (2021). (DOI: 10.1115/1.4050689) (abstract)
Molecular Dynamics Simulation on Collision Frictional Properties of a Molybdenum Disulfide (MoS2) Film in Microgravity Environment, RT Tong and B Han and X Zhang and T Zhang and QR Zeng and G Liu, MICROGRAVITY SCIENCE AND TECHNOLOGY, 33, 47 (2021). (DOI: 10.1007/s12217-021-09896-2) (abstract)
Modelling the sputtering and reflection from a beryllium surface: atomistic analysis, S Shermukhamedov and L Chen and R Nazmutdinov and A Kaiser and M Probst, NUCLEAR FUSION, 61, 086013 (2021). (DOI: 10.1088/1741-4326/ac044e) (abstract)
Recreating the shear band evolution in nanoscale metallic glass by mimicking the atomistic rolling deformation: a molecular dynamics study, KV Reddy and S Pal, JOURNAL OF MOLECULAR MODELING, 27, 220 (2021). (DOI: 10.1007/s00894-021-04841-x) (abstract)
Reaction pathway analysis for the contraction of 4H-SiC partial- dislocations pair in the vicinity of surface, A Hirano and H Sakakima and A Hatano and S Izumi, JAPANESE JOURNAL OF APPLIED PHYSICS, 60, 085502 (2021). (DOI: 10.35848/1347-4065/ac1126) (abstract)
The physics of cement cohesion, A Goyal and I Palaia and K Ioannidou and FJ Ulm and H van Damme and RJM Pellenq and E Trizac and E Del Gado, SCIENCE ADVANCES, 7, eabg5882 (2021). (DOI: 10.1126/sciadv.abg5882) (abstract)
Lees-Edwards boundary conditions for translation invariant shear flow: Implementation and transport properties, S Bindgen and F Weik and R Weeber and E Koos and P de Buyl, PHYSICS OF FLUIDS, 33, 083615 (2021). (DOI: 10.1063/5.0055396) (abstract)
Strain Characterization in Two-Dimensional Crystals, SZ Feng and ZP Xu, MATERIALS, 14, 4460 (2021). (DOI: 10.3390/ma14164460) (abstract)
Densely Packed Tethered Polymer Nanoislands: A Simulation Study, N Chen and O Davydovich and C McConnell and A Sidorenko and PB Moore, POLYMERS, 13, 2570 (2021). (DOI: 10.3390/polym13152570) (abstract)
On Incipient Plasticity of InP Crystal: A Molecular Dynamics Study, D Chrobak and G Ziolkowski and A Chrobak, MATERIALS, 14, 4157 (2021). (DOI: 10.3390/ma14154157) (abstract)
Nested sampling for materials, LB Partay and G Csanyi and N Bernstein, EUROPEAN PHYSICAL JOURNAL B, 94, 159 (2021). (DOI: 10.1140/epjb/s10051-021-00172-1) (abstract)
Effect of the potential function and strain rate on mechanical behavior of the single crystal Ni-based alloys: A molecular dynamics study*, Q Yin and YD Lian and RH Wu and LQ Gao and SQ Chen and ZX Wen, CHINESE PHYSICS B, 30, 080204 (2021). (DOI: 10.1088/1674-1056/abff22) (abstract)
Development of a New Sr-O Parameterization to Describe the Influence of SrO on Iron-Phosphate Glass Structural Properties Using Molecular Dynamics Simulations, P Goj and A Wajda and P Stoch, MATERIALS, 14, 4326 (2021). (DOI: 10.3390/ma14154326) (abstract)
Modification of short-range repulsive interactions in ReaxFF reactive force field for Fe-Ni-Al alloy*, HQ Chen and L Lang and SY Yi and JL Du and GD Liu and LX Liu and YF Wang and YH Wang and HQ Deng and EG Fu, CHINESE PHYSICS B, 30, 086110 (2021). (DOI: 10.1088/1674-1056/ac0901) (abstract)
Molecular Dynamics Study of Bulk Properties of Polycrystalline NiTi, J Lee and YC Shin, METALS, 11, 1237 (2021). (DOI: 10.3390/met11081237) (abstract)
Molecular dynamics investigation of pull-in instability in graphene sheet under electrostatic and van der Waals forces, F Sha'bani and S Rash-Ahmadi, ADVANCES IN NANO RESEARCH, 11, 173-181 (2021). (DOI: 10.12989/anr.2021.11.2.173) (abstract)
Analysis on Microstructure-Property Linkages of Filled Rubber Using Machine Learning and Molecular Dynamics Simulations, T Kojima and T Washio and S Hara and M Koishi and N Amino, POLYMERS, 13, 2683 (2021). (DOI: 10.3390/polym13162683) (abstract)
Optical-Thermally Excited Graphene Resonant Mass Detection: A Molecular Dynamics Analysis, X Xiao and SC Fan and C Li and YJ Liu, NANOMATERIALS, 11, 1924 (2021). (DOI: 10.3390/nano11081924) (abstract)
Ballistic Heat Transport in Nanocomposite: The Role of the Shape and Interconnection of Nanoinclusions, P Desmarchelier and A Carre and K Termentzidis and A Tanguy, NANOMATERIALS, 11, 1982 (2021). (DOI: 10.3390/nano11081982) (abstract)
Adsorption on Ligand-Tethered Nanoparticles, M Borowko and T Staszewski, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 8810 (2021). (DOI: 10.3390/ijms22168810) (abstract)
Structure and Glass Transition Temperature of Amorphous Dispersions of Model Pharmaceuticals with Nucleobases from Molecular Dynamics, C Cervinka and M Fulem, PHARMACEUTICS, 13, 1253 (2021). (DOI: 10.3390/pharmaceutics13081253) (abstract)
Temperature-Dependent Superplasticity and Strengthening in CoNiCrFeMn High Entropy Alloy Nanowires Using Atomistic Simulations, PK Tripathi and YC Chiu and S Bhowmick and YC Lo, NANOMATERIALS, 11, 2111 (2021). (DOI: 10.3390/nano11082111) (abstract)
Mechanical Behaviors of Si/CNT Core/Shell Nanocomposites under Tension: A Molecular Dynamics Analysis, JS Shim and GH Lee and CY Cui and HG Beom, NANOMATERIALS, 11, 1989 (2021). (DOI: 10.3390/nano11081989) (abstract)
A Study of the Effects of Graphene Nanosheets on the Thermal Conductivity of Nanofluid (Argon-Graphene) Using Reverse Nonequilibrium Molecular Dynamics Method, H Loulijat and H Moustabchir, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 42, 125 (2021). (DOI: 10.1007/s10765-021-02877-y) (abstract)
Shear-Thinning in Oligomer Melts-Molecular Origins and Applications, R Datta and L Yelash and F Schmid and F Kummer and M Oberlack and M Lukacova-Medvid'ova and P Virnau, POLYMERS, 13, 2806 (2021). (DOI: 10.3390/polym13162806) (abstract)
A nanopump using carbon nanotube hetero-junction driven by symmetric temperature gradients, YK Jin and X Gao and K Zhang and ZG Li, PHYSICS OF FLUIDS, 33, 082001 (2021). (DOI: 10.1063/5.0055855) (abstract)
Influence of Repeated Processing on Surface Morphology and Sub-surface Damage of Monocrystalline Nickel, J Ren and MR Hao and GX Liang and M Lv, RARE METAL MATERIALS AND ENGINEERING, 50, 2897-2904 (2021). (abstract)
Physics of surface vibrational resonances: pillared phononic crystals, metamaterials, and metasurfaces, Y Jin and Y Pennec and B Bonello and H Honarvar and L Dobrzynski and B Djafari-Rouhani and MI Hussein, REPORTS ON PROGRESS IN PHYSICS, 84, 086502 (2021). (DOI: 10.1088/1361-6633/abdab8) (abstract)
Dynamical Water Ingress and Dissolution at the Amorphous-Crystalline Cellulose Interface, YX Wang and A Kiziltas and AR Drews and S Tamrakar and P Blanchard and TR Walsh, BIOMACROMOLECULES, 22, 3884-3891 (2021). (DOI: 10.1021/acs.biomac.1c00690) (abstract)
Enhanced Recovery of Nanoconfined Oil in Tight Rocks Using Lean Gas (C2H6 and CO2) Injection, S Baek and IY Akkutlu, SPE JOURNAL, 26, 2018-2037 (2021). (DOI: 10.2118/195272-PA) (abstract)
Interface migration in aluminum bicrystals via premelting, MU Dad and A Perveen and HT Liang and Y Yang, SURFACES AND INTERFACES, 26, 101344 (2021). (DOI: 10.1016/j.surfin.2021.101344) (abstract)
Multi-scale study water and ions transport in the cement-based materials: from molecular dynamics to random walk, W Zhang and DS Hou and HY Ma, MICROPOROUS AND MESOPOROUS MATERIALS, 325, 111330 (2021). (DOI: 10.1016/j.micromeso.2021.111330) (abstract)
Thermodynamics and design of nanocrystalline alloys using grain boundary segregation spectra, M Wagih and CA Schuh, ACTA MATERIALIA, 217, 117177 (2021). (DOI: 10.1016/j.actamat.2021.117177) (abstract)
Thermal conductivity of one-dimensional carbon-boron nitride van der Waals heterostructure: A molecular dynamics study, H Meng and S Maruyama and R Xiang and N Yang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 180, 121773 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121773) (abstract)
Fatigue resistance of atomically thin graphene oxide, F Najafi and GR Wang and T Cui and A Anand and S Mukherjee and T Filleter and M Sain and CV Singh, CARBON, 183, 780-788 (2021). (DOI: 10.1016/j.carbon.2021.07.062) (abstract)
Sub-nanometre pore adsorption of methane in kerogen, RX Wang and J Li and L Gibelli and ZL Guo and MK Borg, CHEMICAL ENGINEERING JOURNAL, 426, 130984 (2021). (DOI: 10.1016/j.cej.2021.130984) (abstract)
Synthesis and characterization of sustainable eco-friendly unburned bricks from slate tailings, WJ Wang and YX Gan and X Kang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 14, 1697-1708 (2021). (DOI: 10.1016/j.jmrt.2021.07.071) (abstract)
Nanotwinning and tensile behavior in cold-welded high-entropy-alloy nanowires, Y Cui and Y Toku and Y Ju, NANOTECHNOLOGY, 32, 315716 (2021). (DOI: 10.1088/1361-6528/abf7eb) (abstract)
Exploring the crystallization path of lithium disilicate through metadynamics simulations, F Lodesani and F Tavanti and MC Menziani and K Maeda and Y Takato and S Urata and A Pedone, PHYSICAL REVIEW MATERIALS, 5, 075602 (2021). (DOI: 10.1103/PhysRevMaterials.5.075602) (abstract)
On the Real-Time Atomistic Deformation of the CoNiCrFeMn High-Entropy Alloy with Gradient Structures, R Mohammadzadeh and A Heidarzadeh, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 218, 2100336 (2021). (DOI: 10.1002/pssa.202100336) (abstract)
Friction on incommensurate substrates: Role of anharmonicity and defects, S Amiri and CA Volkert and RLC Vink, PHYSICAL REVIEW E, 104, 014802 (2021). (DOI: 10.1103/PhysRevE.104.014802) (abstract)
Influence of diluent concentration in localized high concentration electrolytes: elucidation of hidden diluent-Li+ interactions and Li+ transport mechanism, SP Beltran and X Cao and JG Zhang and PZ El-Khoury and PB Balbuena, JOURNAL OF MATERIALS CHEMISTRY A, 9, 17459-17473 (2021). (DOI: 10.1039/d1ta04737j) (abstract)
A novel shock-induced multistage phase transformation and underlying mechanism in textured Nano-Twinned Cu, YX Zhu and D Wu and L Zhao and S Liang and MS Huang and ZH Li, EXTREME MECHANICS LETTERS, 48, 101448 (2021). (DOI: 10.1016/j.eml.2021.101448) (abstract)
A moire theory for probing grain boundary structure in graphene, E Annevelink and ZJ Wang and GC Dong and HT Johnson and P Pochet, ACTA MATERIALIA, 217, 117156 (2021). (DOI: 10.1016/j.actamat.2021.117156) (abstract)
Effect of Internal Architecture on the Assembly of Soft Particles at Fluid Interfaces, J Vialetto and F Camerin and F Grillo and SN Ramakrishna and L Rovigatti and E Zaccarelli and L Isa, ACS NANO, 15, 13105-13117 (2021). (DOI: 10.1021/acsnano.1c02486) (abstract)
Atomistic Insights on the Full Operation Cycle of a HfO2-Based Resistive Random Access Memory Cell from Molecular Dynamics, ML Urquiza and MM Islam and ACT van Duin and X Cartoixa and A Strachan, ACS NANO, 15, 12945-12954 (2021). (DOI: 10.1021/acsnano.1c01466) (abstract)
Robust, Multi-Length-Scale, Machine Learning Potential for Ag-Au Bimetallic Alloys from Clusters to Bulk Materials, CM Andolina and M Bon and D Passerone and WA Saidi, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 17438-17447 (2021). (DOI: 10.1021/acs.jpcc.1c04403) (abstract)
Moisture uptake in nanocellulose: the effects of relative humidity, temperature and degree of crystallinity, M Garg and V Apostolopoulou- Kalkavoura and M Linares and T Kaldeus and E Malmstrom and L Bergstrom and I Zozoulenko, CELLULOSE, 28, 9007-9021 (2021). (DOI: 10.1007/s10570-021-04099-9) (abstract)
High-temperature decomposition of amorphous and crystalline cellulose: reactive molecular simulations, A Paajanen and A Rinta-Paavola and J Vaari, CELLULOSE, 28, 8987-9005 (2021). (DOI: 10.1007/s10570-021-04084-2) (abstract)
Molecular dynamics study on structural and atomic evolution between Au and Ni nanoparticles through coalescence, BQ Li and J Li and XQ Su and YM Cui, SCIENTIFIC REPORTS, 11, 15432 (2021). (DOI: 10.1038/s41598-021-94822-0) (abstract)
A simulation study on the effect of nanoparticle size on the glass transition temperature of polymer nanocomposites, RAA Khan and HK Qi and JH Huang and MB Luo, SOFT MATTER, 17, 8095-8104 (2021). (DOI: 10.1039/d1sm00843a) (abstract)
The predicted rate-dependent deformation behaviour and multistage strain hardening in a model heterostructured body-centered cubic high entropy alloy, J Peng and L Li and F Li and B Liu and S Zherebtsov and QH Fang and J Li and N Stepanov and Y Liu and F Liu and PK Liaw, INTERNATIONAL JOURNAL OF PLASTICITY, 145, 103073 (2021). (DOI: 10.1016/j.ijplas.2021.103073) (abstract)
Damage kinetics induced by swift heavy ion impacts onto films of different thicknesses, RA Rymzhanov and N Medvedev and AE Volkov, APPLIED SURFACE SCIENCE, 566, 150640 (2021). (DOI: 10.1016/j.apsusc.2021.150640) (abstract)
Dewetting transition of water on nanostructured and wettability patterned surfaces: A molecular dynamics study, WY Ding and M Wang and XB Dai and JZ Zhang and GM Xin and XY Wang, JOURNAL OF MOLECULAR LIQUIDS, 336, 116869 (2021). (DOI: 10.1016/j.molliq.2021.116869) (abstract)
From collections of independent, mindless robots to flexible, mobile, and directional superstructures, JF Boudet and J Lintuvuori and C Lacouture and T Barois and A Deblais and K Xie and S Cassagnere and B Tregon and DB Bruckner and JC Baret and H Kellay, SCIENCE ROBOTICS, 6, eabd0272 (2021). (DOI: 10.1126/scirobotics.abd0272) (abstract)
Neural evolution structure generation: High entropy alloys, CGT Feugmo and K Ryczko and A Anand and CV Singh and I Tamblyn, JOURNAL OF CHEMICAL PHYSICS, 155, 044102 (2021). (DOI: 10.1063/5.0049000) (abstract)
Structural origin of thermal shrinkage in soda-lime silicate glass below the glass transition temperature: A theoretical investigation by microsecond timescale molecular dynamics simulations, M Shimizu and T Murota and S Urata and Y Takato and Y Hamada and A Koike and Y Shimotsuma and K Fujita and K Miura, JOURNAL OF CHEMICAL PHYSICS, 155, 044501 (2021). (DOI: 10.1063/5.0056464) (abstract)
Interfacial stiffness of nematic-smectic B interface in Gay-Berne liquid crystals using capillary wave theory, J Kaur and D Deb, JOURNAL OF CHEMICAL PHYSICS, 155, 044901 (2021). (DOI: 10.1063/5.0049498) (abstract)
Toward a systematic discovery of artificial functional magnetic materials, L Botsch and PD Esquinazi and C Bundesmann and D Spemann, PHYSICAL REVIEW B, 104, 014428 (2021). (DOI: 10.1103/PhysRevB.104.014428) (abstract)
Adsorption of xanthate from aqueous solution by multilayer graphene oxide: an experimental and molecular dynamics simulation study, L Li and M He and YF Feng and HB Wei and XF You and H Yu and QB Wang and JX Wang, ADVANCED COMPOSITES AND HYBRID MATERIALS, 4, 725-732 (2021). (DOI: 10.1007/s42114-021-00310-4) (abstract)
Modeling of Wetting Transition of Liquid Metals on Organic Liquid Surfaces, EL Ni and T Li and Y Ruan and YJ Ma and YF Wang and YY Jiang and H Li, LANGMUIR, 37, 9429-9438 (2021). (DOI: 10.1021/acs.langmuir.1c01092) (abstract)
Wettability of complex Long-Chain alkanes droplets on Pillar-type surfaces, CL Yi and CZ Hu and L Shi and ML Bai and JZ Lv, APPLIED SURFACE SCIENCE, 566, 150752 (2021). (DOI: 10.1016/j.apsusc.2021.150752) (abstract)
Energetic bombardment and defect generation during magnetron-sputter- deposition of metal layers on graphene, N Pliatsikas and O Karabinaki and M Zarshenas and GA Almyras and I Shtepliuk and R Yakimova and J Arvanitidis and D Christofilos and K Sarakinos, APPLIED SURFACE SCIENCE, 566, 150661 (2021). (DOI: 10.1016/j.apsusc.2021.150661) (abstract)
Random-batch list algorithm for short-range molecular dynamics simulations, JY Liang and ZL Xu and Y Zhao, JOURNAL OF CHEMICAL PHYSICS, 155, 044108 (2021). (DOI: 10.1063/5.0056515) (abstract)
Strengthening Cu/Ni nanolayered composites by introducing thin Ag interlayers: A molecular dynamics simulation study, YD Wang and JJ Li, JOURNAL OF APPLIED PHYSICS, 130, 045109 (2021). (DOI: 10.1063/5.0052978) (abstract)
Characterizing the Microstructure of Separators in Lithium Batteries and Their Effects on Dendritic Growth, A Cannon and EM Ryan, ACS APPLIED ENERGY MATERIALS, 4, 7848-7861 (2021). (DOI: 10.1021/acsaem.1c00144) (abstract)
Thermodynamics of Hydration from the Perspective of the Molecular Quasichemical Theory of Solutions, DN Asthagiri and ME Paulaitis and LR Pratt, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 8294-8304 (2021). (DOI: 10.1021/acs.jpcb.1c04182) (abstract)
Molecular dynamics study on the viscosity of glass-forming systems near and below the glass transition temperature, YM Zhang and LP Huang and YF Shi, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 6227-6241 (2021). (DOI: 10.1111/jace.18006) (abstract)
Topological hardening through oxygen triclusters in calcium aluminosilicate glasses, RS Welch and KH Lee and CJ Wilkinson and M Ono and CB Bragatto and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 6183-6193 (2021). (DOI: 10.1111/jace.18032) (abstract)
Transition between Hall-Petch and inverse Hall-Petch behavior in nanocrystalline silicon carbide, SZ Chavoshi and PS Branicio and Q An, PHYSICAL REVIEW MATERIALS, 5, 073606 (2021). (DOI: 10.1103/PhysRevMaterials.5.073606) (abstract)
Molecular-level investigation on the spallation of polyurea, MAN Dewapriya and RE Miller, MRS COMMUNICATIONS, 11, 532-538 (2021). (DOI: 10.1557/s43579-021-00073-5) (abstract)
Study on durability of novel core-shell-structured La0.8Sr0.2Co0.2Fe0.8O3-delta@Gd0.2Ce0.8O1.9 composite materials for solid oxide fuel cell cathodes, D Li and XB Zhang and CY Liang and YM Jin and MY Fu and JL Yuan and YP Xiong, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 28221-28231 (2021). (DOI: 10.1016/j.ijhydene.2021.06.031) (abstract)
Distortion of a polycrystalline Al bar in a vice fixture: molecular dynamics analysis of grain movement and rotation, VH Vardanyan and BS Linke and HM Urbassek, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 117, 147-158 (2021). (DOI: 10.1007/s00170-021-07641-y) (abstract)
Oxygen adsorption on high-index faceted Pt nanoparticles, WY Lin and R Huang and L Li and YH Wen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 17323-17328 (2021). (DOI: 10.1039/d1cp02629a) (abstract)
Size conservation emerges spontaneously in biomolecular condensates formed by scaffolds and surfactant clients, I Sanchez-Burgos and JA Joseph and R Collepardo-Guevara and JR Espinosa, SCIENTIFIC REPORTS, 11, 15241 (2021). (DOI: 10.1038/s41598-021-94309-y) (abstract)
Phase distribution including a bubblelike region in supercritical fluid, JL Xu and Y Wang and XJ Ma, PHYSICAL REVIEW E, 104, 014142 (2021). (DOI: 10.1103/PhysRevE.104.014142) (abstract)
Local Electric Fields in Aqueous Electrolytes, CI Drexler and OM Cracchiolo and RL Myers and HI Okur and AL Serrano and SA Corcelli and PS Cremer, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 8484-8493 (2021). (DOI: 10.1021/acs.jpcb.1c03257) (abstract)
Room-Temperature Plasticity of a Nanosized GaN Crystal, M Fujikane and S Nagao and D Chrobak and T Yokogawa and R Nowak, NANO LETTERS, 21, 6425-6431 (2021). (DOI: 10.1021/acs.nanolett.1c00773) (abstract)
Molecular Insights on the Wetting Behavior of a Surface Corrugated with Nanoscale Domed Pillars, LY Bai and K Kim and MY Ha and Y Ahn and J Jang, LANGMUIR, 37, 9336-9345 (2021). (DOI: 10.1021/acs.langmuir.0c03517) (abstract)
Advances in atomistic modeling and understanding of drying shrinkage in cementitious materials, MJA Qomi and L Brochard and T Honorio and I Maruyama and M Vandamme, CEMENT AND CONCRETE RESEARCH, 148, 106536 (2021). (DOI: 10.1016/j.cemconres.2021.106536) (abstract)
LAMMPS molecular dynamics simulation of methane decomposition on nickel thin films at high temperatures, K Miyazawa and Y Tanaka, SURFACE SCIENCE, 713, 121904 (2021). (DOI: 10.1016/j.susc.2021.121904) (abstract)
Molecular simulation study of oil-water two-phase fluid transport in shale inorganic nanopores, W Zhang and QH Feng and ZH Jin and XD Xing and S Wang, CHEMICAL ENGINEERING SCIENCE, 245, 116948 (2021). (DOI: 10.1016/j.ces.2021.116948) (abstract)
Deformation response of high entropy alloy nanowires, CJ Ruestes and D Farkas, JOURNAL OF MATERIALS SCIENCE, 56, 16447-16462 (2021). (DOI: 10.1007/s10853-021-06314-1) (abstract)
Effects of Welding Parameter on Atom-Scale Interfacial Diffusion Behavior of Al/Cu Dissimilar Friction Stir Welding, QH Li and ZB Dong and SD Ji and LS Yang and CC Tao and SZ Zhou and GX Hu, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 258, 2100123 (2021). (DOI: 10.1002/pssb.202100123) (abstract)
Mechanistic Investigation of Electrostatic Field-Enhanced Water Evaporation, JP Fei and B Ding and SW Koh and JY Ge and XL Wang and LQ Lee and ZX Sun and MQ Yao and YH Chen and HJ Gao and H Li, ADVANCED SCIENCE, 8, 2100875 (2021). (DOI: 10.1002/advs.202100875) (abstract)
Effect of Vanadium Oxide on the Structure and Li-Ion Conductivity of Lithium Silicate Glasses, A Gaddam and AR Allu and S Ganisetti and HR Fernandes and GE Stan and CC Negrila and AP Jamale and F Mear and L Montagne and JMF Ferreira, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 16843-16857 (2021). (DOI: 10.1021/acs.jpcc.1c05059) (abstract)
A molecular dynamics based cohesive zone model for interface failure under monotonic tension of 3D four direction SiCf/SiC composites, RQ Wang and JB Han and JX Mao and DY Hu and X Liu and XJ Guo, COMPOSITE STRUCTURES, 274, 114397 (2021). (DOI: 10.1016/j.compstruct.2021.114397) (abstract)
Water adsorption behaviour on (001) pyrophyllite surface from ab initio Density Functional Theory simulations, G Ulian and D Moro and G Valdre, APPLIED CLAY SCIENCE, 212, 106221 (2021). (DOI: 10.1016/j.clay.2021.106221) (abstract)
Controlling Movement at Nanoscale: Curvature Driven Mechanotaxis, LD Machado and RA Bizao and NM Pugno and DS Galvao, SMALL, 17, 2100909 (2021). (DOI: 10.1002/smll.202100909) (abstract)
Atomistic observations on the structure evolution of glass-ceramics induced by the cascade collisions, SH Zhang and XG Guo and S Yuan and YN Qi and ZJ Jin and RK Kang and DM Guo, APPLIED SURFACE SCIENCE, 566, 150699 (2021). (DOI: 10.1016/j.apsusc.2021.150699) (abstract)
Machine learning to predict aluminum segregation to magnesium grain boundaries, J Messina and RJ Luo and K Xu and GH Lu and HQ Deng and MA Tschopp and F Gao, SCRIPTA MATERIALIA, 204, 114150 (2021). (DOI: 10.1016/j.scriptamat.2021.114150) (abstract)
In-situ TEM observation and MD simulation of the reaction and transformation of < 100 > loops in tungsten during H (+)(2) & He+ dual- beam irradiation, YF Ding and L Guo and YP Li and XY Liu and G Ran and L Wu and X Qiu and HQ Deng and XY Wu and YM Li and XY Huang, SCRIPTA MATERIALIA, 204, 114154 (2021). (DOI: 10.1016/j.scriptamat.2021.114154) (abstract)
Soft-mode dynamics in the ferroelectric phase transition of GeTe, C Wang and JT Wu and ZZ Zeng and J Embs and YZ Pei and J Ma and Y Chen, NPJ COMPUTATIONAL MATERIALS, 7, 118 (2021). (DOI: 10.1038/s41524-021-00588-4) (abstract)
First-Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine-Learning Interatomic Potentials, B Mortazavi and M Silani and EV Podryabinkin and T Rabczuk and XY Zhuang and AV Shapeev, ADVANCED MATERIALS, 33, 2102807 (2021). (DOI: 10.1002/adma.202102807) (abstract)
Ultrafast X-Ray Diffraction Visualization of B1-B2 Phase Transition in KCl under Shock Compression, YY Zhang and YX Li and D Fan and NB Zhang and JW Huang and MX Tang and Y Cai and XL Zeng and T Sun and K Fezzaa and S Chen and SN Luo, PHYSICAL REVIEW LETTERS, 127, 045702 (2021). (DOI: 10.1103/PhysRevLett.127.045702) (abstract)
Theory and simulation of shock waves: Entropy production and energy conversion, B Hafskjold and D Bedeaux and S Kjelstrup and O Wilhelmsen, PHYSICAL REVIEW E, 104, 014131 (2021). (DOI: 10.1103/PhysRevE.104.014131) (abstract)
Molecular Dynamics Simulations of Lubricant Outflow in Porous Polyimide Retainers of Bearings, WB Chen and WZ Wang and H Liang and PZ Zhu, LANGMUIR, 37, 9162-9169 (2021). (DOI: 10.1021/acs.langmuir.1c01331) (abstract)
Unexpected Order-Disorder Transition in Diacetylene Alcohol Langmuir Films, T Rego and S Spagnoli and MC Faure and C Allain and B Coasne and J Malinge and C Shen and P Fontaine and M Goldmann, LANGMUIR, 37, 9034-9042 (2021). (DOI: 10.1021/acs.langmuir.1c01038) (abstract)
Droplet Nucleation and Growth in the Presence of Noncondensable Gas: A Molecular Dynamics Study, D Niu and HT Gao and GH Tang and YY Yan, LANGMUIR, 37, 9009-9016 (2021). (DOI: 10.1021/acs.langmuir.1c00961) (abstract)
Assessment of the classical nucleation theory in supercooled nickel by molecular dynamics, LGV Goncalves and JPB de Souza and ED Zanotto, MATERIALS CHEMISTRY AND PHYSICS, 272, 125011 (2021). (DOI: 10.1016/j.matchemphys.2021.125011) (abstract)
Machine learning atomic-scale stiffness in metallic glass, ZH Peng and ZY Yang and YJ Wang, EXTREME MECHANICS LETTERS, 48, 101446 (2021). (DOI: 10.1016/j.eml.2021.101446) (abstract)
Understanding imprint formation, plastic instabilities and hardness evolutions in FCC, BCC and HCP metal surfaces, J Varillas and J Ocenasek and J Torner and J Alcala, ACTA MATERIALIA, 217, 117122 (2021). (DOI: 10.1016/j.actamat.2021.117122) (abstract)
A coarse-grained-Atomistic multi-scale method to study the mechanical behavior of heterogeneous FCC nano-materials, AA Madadi and AR Khoei, COMPUTATIONAL MATERIALS SCIENCE, 199, 110725 (2021). (DOI: 10.1016/j.commatsci.2021.110725) (abstract)
Lithium and Sodium Ion Binding Mechanisms and Diffusion Rates in Lignin-Based Hard Carbon Models, DG Kizzire and AM Richter and DP Harper and DJ Keffer, ACS OMEGA, 6, 19883-19892 (2021). (DOI: 10.1021/acsomega.1c02787) (abstract)
Elastoplasticity Mediates Dynamical Heterogeneity Below the Mode Coupling Temperature, RN Chacko and FP Landes and G Biroli and O Dauchot and AJ Liu and DR Reichman, PHYSICAL REVIEW LETTERS, 127, 048002 (2021). (DOI: 10.1103/PhysRevLett.127.048002) (abstract)
Carbon Isotope Fractionation during Shale Gas Transport through Organic and Inorganic Nanopores from Molecular Simulations, G Wang and YW Ma and YZ Zhao and W Chen, ENERGY & FUELS, 35, 11992-12004 (2021). (DOI: 10.1021/acs.energyfuels.1c01448) (abstract)
Diffusion of Thin Nanorods in Polymer Melts, JL Wang and TC O'Connor and GS Grest and YT Zheng and M Rubinstein and T Ge, MACROMOLECULES, 54, 7051-7059 (2021). (DOI: 10.1021/acs.macromol.1c00989) (abstract)
Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study, WM Choi and JS Kim and WS Ko and DG Kim and YH Jo and SS Sohn and S Lee and BJ Lee, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 74, 102317 (2021). (DOI: 10.1016/j.calphad.2021.102317) (abstract)
Identification of elastic properties of interphase and interface in graphene-polymer nanocomposites by atomistic simulations, XX Lu and F Detrez and J Yvonnet and JB Bai, COMPOSITES SCIENCE AND TECHNOLOGY, 213, 108943 (2021). (DOI: 10.1016/j.compscitech.2021.108943) (abstract)
Mechanical behaviors of titanium nitride and carbide MXenes: A molecular dynamics study, SM Hatam-Lee and A Esfandiar and A Rajabpour, APPLIED SURFACE SCIENCE, 566, 150633 (2021). (DOI: 10.1016/j.apsusc.2021.150633) (abstract)
Removing basal-dissociated < c plus a > dislocations by {10(1)over- bar2} deformation twinning in magnesium alloys, XZ Zhou and HH Su and HQ Ye and ZQ Yang, ACTA MATERIALIA, 217, 117170 (2021). (DOI: 10.1016/j.actamat.2021.117170) (abstract)
Molecular dynamics study on the zeta potential and shear plane of montmorillonite in NaCl solutions, HF Pei and SQ Zhang, APPLIED CLAY SCIENCE, 212, 106212 (2021). (DOI: 10.1016/j.clay.2021.106212) (abstract)
tinyMD: Mapping molecular dynamics simulations to heterogeneous hardware using partial evaluation, RRL Machado and J Schmitt and S Eibl and J Eitzinger and R Leissa and S Hack and A Perard-Gayot and R Membarth and H Kostler, JOURNAL OF COMPUTATIONAL SCIENCE, 54, 101425 (2021). (DOI: 10.1016/j.jocs.2021.101425) (abstract)
Effect of structural transitions of n-hexadecane in nanoscale confinement on atomic friction, BS Baboukani and ND Watuthanthrige and ZJ Ye and PC Nalam, CARBON, 183, 428-437 (2021). (DOI: 10.1016/j.carbon.2021.07.035) (abstract)
Multiscale study of thermal conductivity of boron nitride nanosheets/paraffin thermal energy storage materials, SY Wu and QY Chen and DD Chen and DQ Peng and Y Ma, JOURNAL OF ENERGY STORAGE, 41, 102931 (2021). (DOI: 10.1016/j.est.2021.102931) (abstract)
Akhiezer mechanism dominates relaxation of propagons in amorphous material at room temperature, YX Liao and J Shiomi, JOURNAL OF APPLIED PHYSICS, 130, 035101 (2021). (DOI: 10.1063/5.0050159) (abstract)
Effect of surface properties and polymer chain length on polymer adsorption in solution, EY Lin and AL Frischknecht and KI Winey and RA Riggleman, JOURNAL OF CHEMICAL PHYSICS, 155, 034701 (2021). (DOI: 10.1063/5.0052121) (abstract)
Adsorption of semiflexible polymers in crowded environments, G Chauhan and ML Simpson and SM Abel, JOURNAL OF CHEMICAL PHYSICS, 155, 034904 (2021). (DOI: 10.1063/5.0054797) (abstract)
Phononic Thermal Transport along Graphene Grain Boundaries: A Hidden Vulnerability, Z Tong and A Pecchia and C Yam and T Dumitrica and T Frauenheim, ADVANCED SCIENCE, 8, 2101624 (2021). (DOI: 10.1002/advs.202101624) (abstract)
Cold welding behavior of metallic glass nanowires: Insights from large- scale numerical simulations, YH Zhang and JJ Li and HJ Zhou and YQ Hu and SH Ding and R Xia, JOURNAL OF MATERIALS SCIENCE, 56, 15906-15920 (2021). (DOI: 10.1007/s10853-021-06336-9) (abstract)
Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials, X Zhang and H Nguyen and JT Paci and SKRS Sankaranarayanan and JL Mendoza-Cortes and HD Espinosa, NPJ COMPUTATIONAL MATERIALS, 7, 113 (2021). (DOI: 10.1038/s41524-021-00573-x) (abstract)
A convolutional neural network for defect classification in Bragg coherent X-ray diffraction, B Lim and E Bellec and M Dupraz and S Leake and A Resta and A Coati and M Sprung and E Almog and E Rabkin and T Schulli and MI Richard, NPJ COMPUTATIONAL MATERIALS, 7, 115 (2021). (DOI: 10.1038/s41524-021-00583-9) (abstract)
Effect of irradiation on the atomic structure of borosilicate glasses, R Kumar and A Jan and M Bauchy and NMA Krishnan, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 6194-6206 (2021). (DOI: 10.1111/jace.18013) (abstract)
Modeling rarefied gas-solid surface interactions for Couette flow with different wall temperatures using an unsupervised machine learning technique, SM Nejad and E Iype and S Nedea and A Frijns and D Smeulders, PHYSICAL REVIEW E, 104, 015309 (2021). (DOI: 10.1103/PhysRevE.104.015309) (abstract)
Impact and wetting properties of Au nanoparticle on Cu(001) textured surfaces by molecular dynamics, AV Pham and TH Fang and VT Nguyen and TH Chen, MATERIALS CHEMISTRY AND PHYSICS, 272, 125039 (2021). (DOI: 10.1016/j.matchemphys.2021.125039) (abstract)
Effects of Strain Rate and Temperature on the Mechanical Properties of Simulated Silica Ionogels, R Skelton and RE Jones, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 8659-8671 (2021). (DOI: 10.1021/acs.jpcb.1c04564) (abstract)
Learning with Delayed Rewards-A Case Study on Inverse Defect Design in 2D Materials, S Banik and TD Loeffler and R Batra and H Singh and MJ Cherukara and SKRS Sankaranarayanan, ACS APPLIED MATERIALS & INTERFACES, 13, 36455-36464 (2021). (DOI: 10.1021/acsami.1c07545) (abstract)
Virtual voids method to generate low-density microporous carbon structures using quenched molecular dynamics simulation, ZF Luo and SA Burrows and XL Fan and SK Smoukov and ES Boek, CARBON, 183, 438-448 (2021). (DOI: 10.1016/j.carbon.2021.07.005) (abstract)
Polypyrrole derivatives for detection of toxic gases: A theoretical study, AP Coleone and BH Barboza and A Batagin-Neto, POLYMERS FOR ADVANCED TECHNOLOGIES, 32, 4464-4478 (2021). (DOI: 10.1002/pat.5449) (abstract)
Recent advances in design and applications of biomimetic self-assembled peptide hydrogels for hard tissue regeneration, H Najafi and M Jafari and G Farahavar and SS Abolmaali and N Azarpira and S Borandeh and R Ravanfar, BIO-DESIGN AND MANUFACTURING, 4, 735-756 (2021). (DOI: 10.1007/s42242-021-00149-0) (abstract)
Atomistic origin of brittle-to-ductile transition behavior of polycrystalline 3C-SiC in diamond cutting, L Zhao and WJ Hu and Q Zhang and JJ Zhang and JG Zhang and T Sun, CERAMICS INTERNATIONAL, 47, 23895-23904 (2021). (DOI: 10.1016/j.ceramint.2021.05.098) (abstract)
Molecular dynamics simulation of color centers in silicon carbide by helium and dual ion implantation and subsequent annealing, YX Fan and Y Song and ZW Xu and B Dong and JT Wu and M Rommel and K Zhang and JL Zhao and R Zhu and BS Li and Q Li and FZ Fang, CERAMICS INTERNATIONAL, 47, 24534-24544 (2021). (DOI: 10.1016/j.ceramint.2021.05.172) (abstract)
Thermoelectric Properties of Strained beta-Cu2Se, W Cao and ZY Wang and L Miao and J Shi and R Xiong, ACS APPLIED MATERIALS & INTERFACES, 13, 34367-34373 (2021). (DOI: 10.1021/acsami.1c08686) (abstract)
Insight into the structure-elastic property relationship of calcium silicate glasses: a multi-length scale approach, M Naji and O El Kssiri and S Ory and A Canizares and M Filali and P Simon and A Faik and Y Vaills, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 17973-17983 (2021). (DOI: 10.1039/d1cp02398e) (abstract)
Viscosity Overshoot in Biaxial Elongational Flow: Coarse-Grained Molecular Dynamics Simulation of Ring-Linear Polymer Mixtures, T Murashima and K Hagita and T Kawakatsu, MACROMOLECULES, 54, 7210-7225 (2021). (DOI: 10.1021/acs.macromol.1c00267) (abstract)
Crystal Plasticity Phase-Field Model with Crack Tip Enhancement Through a Concurrent Atomistic-Continuum Model, S Chakraborty and S Ghosh, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 155, 104563 (2021). (DOI: 10.1016/j.jmps.2021.104563) (abstract)
Atomistic understanding of interfacial processing mechanism of silicon in water environment: A ReaxFF molecular dynamics simulation, S Yuan and XG Guo and PH Li and SH Zhang and M Li and ZJ Jin and RK Kang and DM Guo and FM Liu and LM Zhang, FRONTIERS OF MECHANICAL ENGINEERING, 16, 570-579 (2021). (DOI: 10.1007/s11465-021-0642-6) (abstract)
Mechanical Training-Driven Structural Remodeling: A Rational Route for Outstanding Highly Hydrated Silk Materials, T Shu and ZC Lv and CT Chen and GX Gu and J Ren and LT Cao and Y Pei and SJ Ling and DL Kaplan, SMALL, 17, 2102660 (2021). (DOI: 10.1002/smll.202102660) (abstract)
High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys, RE Kubilay and A Ghafarollahi and F Maresca and WA Curtin, NPJ COMPUTATIONAL MATERIALS, 7, 112 (2021). (DOI: 10.1038/s41524-021-00577-7) (abstract)
Characterization of Nucleation Behavior in Temperature-Induced BCC-to- HCP Phase Transformation for High Entropy Alloy, XS Huang and LH Liu and WB Liao and JJ Huang and HB Sun and CY Yu, ACTA METALLURGICA SINICA- ENGLISH LETTERS, 34, 1546-1556 (2021). (DOI: 10.1007/s40195-021-01282-6) (abstract)
Mesoscopic simulations of the in situ NMR spectra of porous carbon based supercapacitors: electronic structure and adsorbent reorganisation effects, A Sasikumar and A Belhboub and C Bacon and AC Forse and JM Griffin and CP Grey and P Simon and C Merlet, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 15925-15934 (2021). (DOI: 10.1039/d1cp02130c) (abstract)
A general theory of polymer ejection tested in a quasi two-dimensional space, PY Hsiao and WY Chen, SCIENTIFIC REPORTS, 11, 14721 (2021). (DOI: 10.1038/s41598-021-94054-2) (abstract)
Disconnection-Mediated Transition in Segregation Structures at Twin Boundaries, CZ Hu and DL Medlin and R Dingreville, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 6875-6882 (2021). (DOI: 10.1021/acs.jpclett.1c02189) (abstract)
Insights into Superlow Friction and Instability of Hydrogenated Amorphous Carbon/Fluid Nanocomposite Interface, XW Li and XW Xu and JW Qi and DK Zhang and AY Wang and KR Lee, ACS APPLIED MATERIALS & INTERFACES, 13, 35173-35186 (2021). (DOI: 10.1021/acsami.1c09432) (abstract)
Unraveling the Role of Grain Boundary Anisotropy in Sintering: Implications for Nanoscale Manufacturing, O Hussein and M Alghalayini and SJ Dillon and F Abdeljawad, ACS APPLIED NANO MATERIALS, 4, 8039-8049 (2021). (DOI: 10.1021/acsanm.1c01322) (abstract)
Surface NH2-functionalized by C doping of boron nitride nanotube to improve the thermal conductivity of epoxy composites, S Zhang and WJ Chen and YS Zhao and KR Yang and B Du and LJ Ding and W Yang and SZ Wu, COMPOSITES PART B-ENGINEERING, 223, 109106 (2021). (DOI: 10.1016/j.compositesb.2021.109106) (abstract)
Molecular packing of non-fullerene acceptors for organic solar cells: Distinctive local morphology in Y6 vs. ITIC derivatives, G Kupgan and XK Chen and JL Bredas, MATERIALS TODAY ADVANCES, 11, 100154 (2021). (DOI: 10.1016/j.mtadv.2021.100154) (abstract)
Molecular dynamic insight into aluminum nanoparticles self-encapsulated by CNTs and their oxygen ignition, L Song and FQ Zhao and SY Xu and CC Ye and XH Ju, MATERIALS TODAY COMMUNICATIONS, 28, 102628 (2021). (DOI: 10.1016/j.mtcomm.2021.102628) (abstract)
Influence mechanism of defects on the subsurface damage and structural evolution of diamond in CMP process, S Yuan and XG Guo and SH Zhang and CY Zhang and PH Li and ZJ Jin and RK Kang and DM Guo, APPLIED SURFACE SCIENCE, 566, 150638 (2021). (DOI: 10.1016/j.apsusc.2021.150638) (abstract)
Experimental and theoretical study on dissociation thermodynamics and kinetics of hydrogen-propane hydrate, PF Wang and KH Li and JY Yang and JL Zhu and YS Zhao and Y Teng, CHEMICAL ENGINEERING JOURNAL, 426, 131279 (2021). (DOI: 10.1016/j.cej.2021.131279) (abstract)
Density functional theory study of the mechanical behavior of silicene and development of a Tersoff interatomic potential model tailored for elastic behavior, S Yoo and B Lee and K Kang, NANOTECHNOLOGY, 32, 295702 (2021). (DOI: 10.1088/1361-6528/abf26d) (abstract)
Borophene via Micromechanical Exfoliation, S Chahal and P Ranjan and M Motlag and SSRKC Yamijala and DJ Late and ES Sadki and GJ Cheng and P Kumar, ADVANCED MATERIALS, 33, 2102039 (2021). (DOI: 10.1002/adma.202102039) (abstract)
Molecular dynamics of rolling and twisting motion of amorphous nanoparticles, P Umstatter and HM Urbassek, SCIENTIFIC REPORTS, 11, 14591 (2021). (DOI: 10.1038/s41598-021-93984-1) (abstract)
Shear induced deformation twinning evolution in thermoelectric InSb, ZT Lu and B Huang and GD Li and XL Zhang and Q An and B Duan and PC Zhai and QJ Zhang and WA Goddard, NPJ COMPUTATIONAL MATERIALS, 7, 111 (2021). (DOI: 10.1038/s41524-021-00581-x) (abstract)
An investigation on the nano-abrasion wear mechanisms of KDP crystals, SY Yang and LC Zhang and ZH Wu, WEAR, 476, 203692 (2021). (DOI: 10.1016/j.wear.2021.203692) (abstract)
Structural anisotropy effect on the nanoscratching of monocrystalline 6H-silicon carbide, ZH Wu and LC Zhang and WD Liu, WEAR, 476, 203677 (2021). (DOI: 10.1016/j.wear.2021.203677) (abstract)
Scratching aluminium alloys-Modelling and experimental assessment of damage as function of the strain rate, M Varga and S Leroch and T Gross and H Rojacz and SJ Eder and M Grillenberger and MR Ripoll, WEAR, 476, 203670 (2021). (DOI: 10.1016/j.wear.2021.203670) (abstract)
Nano-tribological behavior of high-entropy alloys CrMnFeCoNi and CrFeCoNi under different conditions: A molecular dynamics study, YQ Tang and DY Li, WEAR, 476, 203583 (2021). (DOI: 10.1016/j.wear.2020.203583) (abstract)
Contribution of cold-work to the wear resistance of materials and its limitation-A study combining molecular dynamics modeling and experimental investigation, YQ Tang and HB Pan and DY Li, WEAR, 476, 203642 (2021). (DOI: 10.1016/j.wear.2021.203642) (abstract)
Micromechanics of material detachment during adhesive wear: A numerical assessment of Archard's wear model, R Aghababaei and K Zhao, WEAR, 476, 203739 (2021). (DOI: 10.1016/j.wear.2021.203739) (abstract)
Effect of chemical reaction on the thermal resistances of nickel/yttria-stablized zirconia interfaces in hydrogen environment, JL Zhou and LH Zhang and HR Sun and J Zhang and Z Zhong, JOURNAL OF POWER SOURCES, 506, 230264 (2021). (DOI: 10.1016/j.jpowsour.2021.230264) (abstract)
Study on the evolution mechanism of subsurface defects in nickel-based single crystal alloy during atomic and close-to-atomic scale cutting, ZP Hao and ZZ Lou and YH Fan, JOURNAL OF MANUFACTURING PROCESSES, 68, 14-33 (2021). (DOI: 10.1016/j.jmapro.2021.07.013) (abstract)
Grain size dependence of cracking performance in polycrystalline NiTi alloys, GQ Xie and F Wang and B Song and JL Cheng and J Wang and XG Zeng, JOURNAL OF ALLOYS AND COMPOUNDS, 884, 161132 (2021). (DOI: 10.1016/j.jallcom.2021.161132) (abstract)
Anomalous Behavior of Viscosity and Electrical Conductivity of MgSiO3 Melt at Mantle Conditions, HY Luo and BB Karki and DB Ghosh and HM Bao, GEOPHYSICAL RESEARCH LETTERS, 48, e2021GL093573 (2021). (DOI: 10.1029/2021GL093573) (abstract)
Update 1.1 to "pysimm: A python package for simulation of molecular systems'', (PII: S2352711016300395), AG Demidov and BLA Perera and ME Fortunato and SB Lin and CM Colina, SOFTWAREX, 15, 100749 (2021). (DOI: 10.1016/j.softx.2021.100749) (abstract)
Bridging the gap between simulated and experimental ionic conductivities in lithium superionic conductors, J Qi and S Banerjee and Y Zuo and C Chen and Z Zhu and MLH Chandrappa and X Li and SP Ong, MATERIALS TODAY PHYSICS, 21, 100463 (2021). (DOI: 10.1016/j.mtphys.2021.100463) (abstract)
Molecular dynamics simulation of primary radiation damage in W-Ta alloys: Effect of tantalum, RY Qiu and YC Chen and LX Liu and ZX Liu and N Gao and WY Hu and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 556, 153162 (2021). (DOI: 10.1016/j.jnucmat.2021.153162) (abstract)
Structures and diffusion motions of K and Ca in biomass ash slags from molecular dynamics simulations, C Ma and N Skoglund and M Carlborg and M Brostrom, FUEL, 302, 121072 (2021). (DOI: 10.1016/j.fuel.2021.121072) (abstract)
Sintering Mechanism of Core@Shell Metal@Metal Oxide Nanoparticles, N Eom and ME Messing and J Johansson and K Deppert, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 16220-16227 (2021). (DOI: 10.1021/acs.jpcc.1c03598) (abstract)
Atomistic Insights into the Anisotropic and Low Thermal Conductivity in Neopentyl Glycol Crystals: A Molecular Dynamics Study, SM Wang and L Sun and B Li and L Dai, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 15853-15862 (2021). (DOI: 10.1021/acs.jpcc.1c04035) (abstract)
Armored Droplets as Soft Nanocarriers for Encapsulation and Release under Flow Conditions, F Sicard and J Toro-Mendoza, ACS NANO, 15, 11406-11416 (2021). (DOI: 10.1021/acsnano.1c00955) (abstract)
Spall damage in single crystal tin under shock wave loading: A molecular dynamics simulation, XX Wang and AM He and TT Zhou and P Wang, MECHANICS OF MATERIALS, 160, 103991 (2021). (DOI: 10.1016/j.mechmat.2021.103991) (abstract)
Heat Transfer Mechanisms and Tunable Thermal Conductivity Anisotropy in Two-Dimensional Covalent Organic Frameworks with Adsorbed Gases, A Giri and PE Hopkins, NANO LETTERS, 21, 6188-6193 (2021). (DOI: 10.1021/acs.nanolett.1c01863) (abstract)
Supersonic Impact Response of Polymer Thin Films via Large-Scale Atomistic Simulations, AL Bowman and EP Chan and WB Lawrimore and JK Newman, NANO LETTERS, 21, 5991-5997 (2021). (DOI: 10.1021/acs.nanolett.1c00961) (abstract)
Improved ductility by coupled motion of grain boundaries in nanocrystalline B2-FeCo alloys, YL Li and X Cheng and WH Duan and WJ Qiang, COMPUTATIONAL MATERIALS SCIENCE, 198, 110703 (2021). (DOI: 10.1016/j.commatsci.2021.110703) (abstract)
Modeling the temperature of maximum density of aqueous tert-butanol solutions, MS Marques and E Lomba and EG Noya and D Gonzalez-Salgado and M Barbosa, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 582, 126243 (2021). (DOI: 10.1016/j.physa.2021.126243) (abstract)
Tunable anisotropic thermal transport in porous carbon foams: The role of phonon coupling, XK Chen and XY Hu and P Jia and ZX Xie and J Liu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 206, 106576 (2021). (DOI: 10.1016/j.ijmecsci.2021.106576) (abstract)
Ab initio based interionic interactions in calcium aluminotitanate oxide melts: structure and diffusion, N Jakse and CMS Alvares and A Pisch, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 285401 (2021). (DOI: 10.1088/1361-648X/abfc0f) (abstract)
Enhanced lattice distortion, yield strength, critical resolved shear stress, and improving mechanical properties of transition-metals doped CrCoNi medium entropy alloy, ML Ali, RSC ADVANCES, 11, 23719-23724 (2021). (DOI: 10.1039/d1ra02073k) (abstract)
The phase diagram of carbon dioxide from correlation functions and a many-body potential, AA Chen and A Do and TA Pascal, JOURNAL OF CHEMICAL PHYSICS, 155, 024503 (2021). (DOI: 10.1063/5.0054314) (abstract)
Atomic-scale investigation on fretting wear mechanism of gamma phase in a cast Ti-45Al alloy, DS Wen and BB Kong and SR Wang and MY Zhang and GQ Wang and XY Wang and T Xiao and S Li, APPLIED SURFACE SCIENCE, 565, 150555 (2021). (DOI: 10.1016/j.apsusc.2021.150555) (abstract)
Coupled Monte Carlo and Molecular Dynamics Simulations on Interfacial Properties of Antifouling Polymer Membranes, YQ Chen and AJ Schultz and JR Errington, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 8193-8204 (2021). (DOI: 10.1021/acs.jpcb.1c01966) (abstract)
Molecular dynamics simulation of indentation on nanocoated surfaces: A comparison between 3D and 2D plane strain models, AZ Mani and UB Jayadeep and R Ramaseshan, JOURNAL OF MATERIALS RESEARCH, 36, 3063-3073 (2021). (DOI: 10.1557/s43578-021-00298-z) (abstract)
Effects of diffused hydrogen atoms on thermomechanical properties and contact behavior of a diamond-like carbon film, B Dankesreiter and JG Song and SM Rahman and NMR Shah and CD Yeo, JOURNAL OF APPLIED PHYSICS, 130, 025303 (2021). (DOI: 10.1063/5.0051339) (abstract)
Molecular investigation on the desorption process of alkane contaminant from fused silica surface in nonionic surfactant solution, RQ Shen and QS Bai and YH Li and YB Guo and P Zhang, APPLIED SURFACE SCIENCE, 565, 150516 (2021). (DOI: 10.1016/j.apsusc.2021.150516) (abstract)
A general approach for calculating melt-solid impurity segregation coefficients based on thermodynamic integration, JP Luo and YJ Cheng and CY Zhou and T Sinno and LJ Liu, JOURNAL OF APPLIED PHYSICS, 130, 025702 (2021). (DOI: 10.1063/5.0051245) (abstract)
2D Heterostructure of Amorphous CoFeB Coating Black Phosphorus Nanosheets with Optimal Oxygen Intermediate Absorption for Improved Electrocatalytic Water Oxidation, HY Chen and JX Chen and P Ning and X Chen and JH Liang and X Yao and D Chen and LS Qin and YX Huang and ZH Wen, ACS NANO, 15, 12418-12428 (2021). (DOI: 10.1021/acsnano.1c04715) (abstract)
How Does the Step on Graphite Surface Impact Ice Nucleation?, QM Xu and H Wang and JY Wu and ZS Zhang, CRYSTAL GROWTH & DESIGN, 21, 4354-4361 (2021). (DOI: 10.1021/acs.cgd.1c00253) (abstract)
Coarse-grained molecular dynamics simulations of clay compression, S Bandera and C O'Sullivan and P Tangney and S Angioletti-Uberti, COMPUTERS AND GEOTECHNICS, 138, 104333 (2021). (DOI: 10.1016/j.compgeo.2021.104333) (abstract)
Cold-rolling induced residual stress effect on the shock response of crystalline-metallic glass (Cu-CuZr) nanolaminates by molecular dynamics simulation, KV Reddy and S Pal, MATERIALS CHEMISTRY AND PHYSICS, 272, 125010 (2021). (DOI: 10.1016/j.matchemphys.2021.125010) (abstract)
Towards modeling spatiotemporal processes in metal-organic frameworks, V Van Speybroeck and S Vandenhaute and AEJ Hoffman and SMJ Rogge, TRENDS IN CHEMISTRY, 3, 605-619 (2021). (DOI: 10.1016/j.trechm.2021.04.003) (abstract)
Modeling of glass transition process and elastic properties of Zr-Nb amorphous alloys, SS Kliavinek and LN Kolotova, JOURNAL OF NON- CRYSTALLINE SOLIDS, 571, 121052 (2021). (DOI: 10.1016/j.jnoncrysol.2021.121052) (abstract)
Structural and transport properties of FeO-TiO2-SiO2 systems: Insights from molecular dynamics simulations, HL Fan and RX Wang and ZF Xu and HM Duan and DF Chen, JOURNAL OF NON-CRYSTALLINE SOLIDS, 571, 121049 (2021). (DOI: 10.1016/j.jnoncrysol.2021.121049) (abstract)
Substrate curvature dependence of intrinsic contact angles, C Ma and C Chen and Z Xu and CJ Lv and QS Zheng, EXTREME MECHANICS LETTERS, 48, 101388 (2021). (DOI: 10.1016/j.eml.2021.101388) (abstract)
Single-Chain Conformation of Poly(alpha-olefins) in Dilute Solutions at the Crossover between Linear and Bottlebrush Architectures, CR Lopez- Barron and F Vargas-Lara and SH Kang, MACROMOLECULES, 54, 6854-6866 (2021). (DOI: 10.1021/acs.macromol.1c00725) (abstract)
Elastoplastic behavior of the gamma-phase in Ni-based single crystal superalloys: A molecular dynamics study considering Re and temperature effect, Q Yin and RH Wu and JP Wang and SQ Chen and YD Lian and ZX Wen, MECHANICS OF MATERIALS, 160, 103989 (2021). (DOI: 10.1016/j.mechmat.2021.103989) (abstract)
Accurate and Compatible Force Fields for Molecular Oxygen, Nitrogen, and Hydrogen to Simulate Gases, Electrolytes, and Heterogeneous Interfaces, SY Wang and KY Hou and H Heinz, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 5198-5213 (2021). (DOI: 10.1021/acs.jctc.0c01132) (abstract)
Molecular Dynamics Simulations of Energy Dissipation on Amorphous Solid Water: Testing the Validity of Equipartition, A Fredon and GC Groenenboom and HM Cuppen, ACS EARTH AND SPACE CHEMISTRY, 5, 2032-2041 (2021). (DOI: 10.1021/acsearthspacechem.1c00116) (abstract)
Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters, S Gehrke and P Ray and T Stettner and A Balducci and B Kirchner, CHEMSUSCHEM, 14, 3315-3324 (2021). (DOI: 10.1002/cssc.202100660) (abstract)
Efficient water desalination with graphene nanopores obtained using artificial intelligence, YY Wang and ZL Cao and AB Farimani, NPJ 2D MATERIALS AND APPLICATIONS, 5, 66 (2021). (DOI: 10.1038/s41699-021-00246-9) (abstract)
Atomic vibration as an indicator of the propensity for configurational rearrangements in metallic glasses, HY Fan and Z Fan and XJ Liu and ZP Lu and E Ma, MATERIALS HORIZONS, 8, 2359-2372 (2021). (DOI: 10.1039/d1mh00491c) (abstract)
Relaxation moduli of glass-forming systems: temperature effects and fluctuations, L Klochko and J Baschnagel and JP Wittmer and AN Semenov, SOFT MATTER, 17, 7867-7892 (2021). (DOI: 10.1039/d1sm00778e) (abstract)
Relaxation of Thermal Capillary Waves for Nanoscale Liquid Films on Anisotropic-Slip Substrates, YX Zhang and DA Lockerby and JE Sprittles, LANGMUIR, 37, 8667-8676 (2021). (DOI: 10.1021/acs.langmuir.1c00352) (abstract)
Effect of defects and defect distribution on Li-diffusion and elastic properties of anti-perovskite Li3OCl solid electrolyte, A Baktash and B Demir and QH Yuan and DJ Searles, ENERGY STORAGE MATERIALS, 41, 614-622 (2021). (DOI: 10.1016/j.ensm.2021.06.039) (abstract)
Theory of twin strengthening in fcc high entropy alloys, RE Kubilay and WA Curtin, ACTA MATERIALIA, 216, 117119 (2021). (DOI: 10.1016/j.actamat.2021.117119) (abstract)
Temperature and defect effects on the mechanical properties of pentadiamond, HS Qin and GQ Zhang and YY Zhang and L Qin and YL Liu and QX Pei, DIAMOND AND RELATED MATERIALS, 118, 108523 (2021). (DOI: 10.1016/j.diamond.2021.108523) (abstract)
Graphene-reinforced copper matrix composites: Insights into interfacial mechanical properties of the "bottom-up" hybrid configuration, L Fan and WJ Yao and YM Wang, DIAMOND AND RELATED MATERIALS, 118, 108519 (2021). (DOI: 10.1016/j.diamond.2021.108519) (abstract)
3D Atomic-Scale Dynamics of Laser-Light-Induced Restructuring of Nanoparticles Unraveled by Electron Tomography, W Albrecht and EA Irmak and T Altantzis and A Pedrazo-Tardajos and A Skorikov and TS Deng and JES van der Hoeven and A van Blaaderen and S Van Aert and S Bals, ADVANCED MATERIALS, 33, 2100972 (2021). (DOI: 10.1002/adma.202100972) (abstract)
CONI-Net: Machine Learning of Separable Intermolecular Force Fields, M Konrad and W Wenzel, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 4996-5006 (2021). (DOI: 10.1021/acs.jctc.1c00328) (abstract)
Shear deformation mechanical performance of Ni-Co alloy nanoplate by molecular dynamics simulation, Q Gao and XF Lu and X Guo and JQ Ren and HT Xue and FL Tang and YT Ding, MODERN PHYSICS LETTERS B, 35, 2150323 (2021). (DOI: 10.1142/S0217984921503231) (abstract)
Shear response in crystalline models of poly(p-phenylene terephthalamide), G Fiorin and MJ Dello Stritto and S Percec and ML Klein, MOLECULAR PHYSICS, 119 (2021). (DOI: 10.1080/00268976.2021.1948122) (abstract)
The influence of temperature and energy on defect evolution and clustering during cascade in GaAs, TX Jia and ZJ Wang and YY Xue and QL Jiao and X Yang and X Nie and SK Lai and WY Ma and BP He and MB Liu, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 502, 198-204 (2021). (DOI: 10.1016/j.nimb.2021.07.003) (abstract)
Adsorption efficiency of glycyrrhiza glabra root toward heavy metal ions: Experimental and molecular dynamics simulation study on removing copper ions from wastewater, S Pirsalami and S Bagherpour and ME Bahrololoom and M Riazi, SEPARATION AND PURIFICATION TECHNOLOGY, 275, 119215 (2021). (DOI: 10.1016/j.seppur.2021.119215) (abstract)
Superior lubrication and electrical stability of graphene as highly effective solid lubricant at sliding electrical contact interface, HJ Lang and YM Xu and PZ Zhu and YT Peng and K Zou and K Yu and Y Huang, CARBON, 183, 53-61 (2021). (DOI: 10.1016/j.carbon.2021.07.016) (abstract)
Bonding few-layered graphene via collision with high-speed fullerenes, J Shi and CW Hu and S Sun and B Song and QH Qin, NANOTECHNOLOGY, 32, 285704 (2021). (DOI: 10.1088/1361-6528/abf5fc) (abstract)
Characterization of amorphous LixSi structures from ReaxFF via accelerated exploration of local minima, F Fernandez and SA Paz and M Otero and D Barraco and EPM Leiva, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 16776-16784 (2021). (DOI: 10.1039/d1cp02216d) (abstract)
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Ultrahigh Convergent Thermal Conductivity of Carbon Nanotubes from Comprehensive Atomistic Modeling, G Barbalinardo and ZK Chen and HK Dong and ZY Fan and D Donadio, PHYSICAL REVIEW LETTERS, 127, 025902 (2021). (DOI: 10.1103/PhysRevLett.127.025902) (abstract)
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Heavy radiation damage in alpha zirconium at cryogenic temperature: A computational study, JT Tian and H Wang and QJ Feng and J Zheng and X Liu and W Zhou, JOURNAL OF NUCLEAR MATERIALS, 555, 153159 (2021). (DOI: 10.1016/j.jnucmat.2021.153159) (abstract)
Neural-network model for force prediction in multi-principal-element alloys, R Singh and P Singh and A Sharma and OR Bingol and A Balu and G Balasubramanian and A Krishnamurthy and S Sarkar and DD Johnson, COMPUTATIONAL MATERIALS SCIENCE, 198, 110693 (2021). (DOI: 10.1016/j.commatsci.2021.110693) (abstract)
Accelerating finite-temperature Kohn-Sham density functional theory with deep neural networks, JA Ellis and L Fiedler and GA Popoola and NA Modine and JA Stephens and AP Thompson and A Cangi and S Rajamanickam, PHYSICAL REVIEW B, 104, 035120 (2021). (DOI: 10.1103/PhysRevB.104.035120) (abstract)
Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials, K Gubaev and Y Ikeda and F Tasnadi and J Neugebauer and AV Shapeev and B Grabowski and F Kormann, PHYSICAL REVIEW MATERIALS, 5, 073801 (2021). (DOI: 10.1103/PhysRevMaterials.5.073801) (abstract)
Mechanical Properties of Single-Layer Diamond Reinforced Poly(vinyl alcohol) Nanocomposites through Atomistic Simulation, CK Li and ZY Zhang and HF Zhan and ZQ Zheng and JS Bai and YT Gu, MACROMOLECULAR MATERIALS AND ENGINEERING, 306, 2100292 (2021). (DOI: 10.1002/mame.202100292) (abstract)
Interplay between hysteresis and nonlocality during onset and arrest of flow in granular materials, S Mowlavi and K Kamrin, SOFT MATTER, 17, 7359-7375 (2021). (DOI: 10.1039/d1sm00659b) (abstract)
Quantifying Chemical Composition and Cross-link Effects on EPDM Elastomer Viscoelasticity with Molecular Dynamics, A Wang and F Vargas- Lara and JM Younker and KA Iyer and KR Shull and S Keten, MACROMOLECULES, 54, 6780-6789 (2021). (DOI: 10.1021/acs.macromol.1c00162) (abstract)
Ion Pairing Mediates Molecular Organization Across Liquid/Liquid Interfaces, L Lin and AU Chowdhury and YZ Ma and RL Sacci and J Katsaras and K Hong and CP Collier and JMY Carrillo and B Doughty, ACS APPLIED MATERIALS & INTERFACES, 13, 33734-33743 (2021). (DOI: 10.1021/acsami.1c09763) (abstract)
Severe grain rotation behavior of L12-B2 nano lamellar eutectic structure, LL Wang and JQ Zhou and HX Liu and F Zhang, MATERIALS LETTERS, 302, 130393 (2021). (DOI: 10.1016/j.matlet.2021.130393) (abstract)
Computational Prediction of Mechanical Properties of PA6-Graphene/Carbon Nanotube Nanocomposites, WA Pisani and DN Wedgeworth and MR Roth and JK Newman and MK Shukla, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 15569-15578 (2021). (DOI: 10.1021/acs.jpcc.1c03410) (abstract)
Swelling of Montmorillonite from Molecular Simulations: Hydration Diagram and Confined Water Properties, L Brochard, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 15527-15543 (2021). (DOI: 10.1021/acs.jpcc.1c02659) (abstract)
Mechanical properties and deformation mechanisms in CoCrFeMnNi high entropy alloys: A molecular dynamics study, KT Chen and TJ Wei and GC Li and MY Chen and YS Chen and SW Chang and HW Yen and CS Chen, MATERIALS CHEMISTRY AND PHYSICS, 271, 124912 (2021). (DOI: 10.1016/j.matchemphys.2021.124912) (abstract)
Atomistic and macroscopic characterization of nanoscale thin film liquid-vapor phase change phenomena, MM Alam and MSH Thakur and M Islam and MN Hasan and Y Mitsutake and M Monde, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 170, 107159 (2021). (DOI: 10.1016/j.ijthermalsci.2021.107159) (abstract)
Processing outcomes of atomic force microscope tip-based nanomilling with different trajectories on single-crystal silicon, JQ Wang and YD Yan and ZH Li and YQ Geng and XC Luo and PF Fan, PRECISION ENGINEERING- JOURNAL OF THE INTERNATIONAL SOCIETIES FOR PRECISION ENGINEERING AND NANOTECHNOLOGY, 72, 480-490 (2021). (DOI: 10.1016/j.precisioneng.2021.06.009) (abstract)
Understanding the scaling of boson peak through insensitivity of elastic heterogeneity to bending rigidity in polymer glasses, N Tomoshige and S Goto and H Mizuno and T Mori and K Kim and N Matubayasi, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 274002 (2021). (DOI: 10.1088/1361-648X/abfd51) (abstract)
Assessment of empirical interatomic potential to predict thermal conductivity in ThO2 and UO2, MM Jin and M Khafizov and C Jiang and SX Zhou and CA Marianetti and MS Bryan and ME Manley and DH Hurley, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 275402 (2021). (DOI: 10.1088/1361-648X/abdc8f) (abstract)
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Sputtering of surfaces by ion irradiation: A comparison of molecular dynamics and binary collision approximation models to laboratory measurements, LS Morrissey and OJ Tucker and RM Killen and S Nakhla and DW Savin, JOURNAL OF APPLIED PHYSICS, 130, 013302 (2021). (DOI: 10.1063/5.0051073) (abstract)
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Probing the dynamics of water over multiple pore scales in cement by atomistic simulations, SM Mutisya and JM de Almeida and CR Miranda, APPLIED SURFACE SCIENCE, 565, 150426 (2021). (DOI: 10.1016/j.apsusc.2021.150426) (abstract)
Subpercent Local Strains Due to the Shapes of Gold Nanorods Revealed by Data-Driven Analysis, K Aso and J Maebe and XQ Tran and T Yamamoto and Y Oshima and S Matsumura, ACS NANO, 15, 12077-12085 (2021). (DOI: 10.1021/acsnano.1c03413) (abstract)
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On the molecular correlations that result in field-dependent conductivities in electrolyte solutions, D Lesnicki and CY Gao and DT Limmer and B Rotenberg, JOURNAL OF CHEMICAL PHYSICS, 155, 014507 (2021). (DOI: 10.1063/5.0052860) (abstract)
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Can force fields developed for carbon nanomaterials describe the isomerization energies of fullerenes?, A Aghajamali and A Karton, CHEMICAL PHYSICS LETTERS, 779, 138853 (2021). (DOI: 10.1016/j.cplett.2021.138853) (abstract)
Polyelectrolyte Complex Coacervation across a Broad Range of Charge Densities, AE Neitzel and YN Fang and BY Yu and AM Rumyantsev and JJ de Pablo and MV Tirrell, MACROMOLECULES, 54, 6878-6890 (2021). (DOI: 10.1021/acs.macromol.1c00703) (abstract)
Full energy range primary radiation damage model, QG Yang and P Olsson, PHYSICAL REVIEW MATERIALS, 5, 073602 (2021). (DOI: 10.1103/PhysRevMaterials.5.073602) (abstract)
Impact of PEGDA photopolymerization in micro-stereolithography on 3D printed hydrogel structure and swelling, AS Alketbi and YF Shi and HX Li and A Raza and TJ Zhang, SOFT MATTER, 17, 7188-7195 (2021). (DOI: 10.1039/d1sm00483b) (abstract)
Strontium Stannate as an Alternative Anode Material for Li-Ion Batteries, YA Zulueta and R Mut and S Kaya and JA Dawson and MT Nguyen, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14947-14956 (2021). (DOI: 10.1021/acs.jpcc.1c02652) (abstract)
Determination of Vacancy Formation Energies in Binary UZr Alloys Using Special Quasirandom Structure Methods, D Vizoso and C Deo, FRONTIERS IN MATERIALS, 8, 692660 (2021). (DOI: 10.3389/fmats.2021.692660) (abstract)
Gradient nanotwinned CrCoNi medium-entropy alloy with strength- ductility synergy, SQ Yuan and B Gan and L Qian and B Wu and H Fu and HH Wu and CF Cheung and XS Yang, SCRIPTA MATERIALIA, 203, 114117 (2021). (DOI: 10.1016/j.scriptamat.2021.114117) (abstract)
Achieving an ultralow emission of nitrogen oxides by using activated carbon with hydrophobic modification, ZQ Fang and JB Tao and XH Yu and SL Zhao and HL Li and ST Tu, JOURNAL OF CLEANER PRODUCTION, 315 (2021). (DOI: 10.1016/j.jclepro.2021.128165) (abstract)
Understanding the Role of Self-Adhesion in Crumpling Behaviors of Sheet Macromolecules, YC Liao and ZF Li and S Ghazanfari and Fatima and AB Croll and WJ Xia, LANGMUIR, 37, 8627-8637 (2021). (DOI: 10.1021/acs.langmuir.1c01545) (abstract)
Microscopic and macroscopic analyses of the interaction mechanism between defect growth and dislocation emission in single-crystal aluminum, XT Li and SY Peng and X Zhang and XY Jiang and QY Wang, FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES, 44, 3008-3022 (2021). (DOI: 10.1111/ffe.13537) (abstract)
Influence of the second phase on protein adsorption on biodegradable Mg alloys' surfaces: Comparative experimental and molecular dynamics simulation studies, HY Wang and HN Yuan and JM Wang and EG Zhang and MY Bai and YF Sun and JF Wang and SJ Zhu and YF Zheng and SK Guan, ACTA BIOMATERIALIA, 129, 323-332 (2021). (DOI: 10.1016/j.actbio.2021.03.063) (abstract)
Strain Effects on the Diffusion Properties of Near-Surface Self- Interstitial Atoms and Adatoms in Tungsten, BC Sun and D Maroudas and BD Wirth and E Martinez, FRONTIERS IN MATERIALS, 8, 678858 (2021). (DOI: 10.3389/fmats.2021.678858) (abstract)
Molecular dynamics simulation of phase transition by thermal spikes in monoclinic ZrO2, ZH Zhao and GH Qu and JC Yao and DM Min and PF Zhai and J Liu and ST Li, ACTA PHYSICA SINICA, 70, 136101 (2021). (DOI: 10.7498/aps.70.20201861) (abstract)
Molecular dynamics simulation on dynamic behaviors of nanodroplets impinging on solid surfaces decorated with nanopillars, L Pan and H Zhang and GB Lin, ACTA PHYSICA SINICA, 70, 134704 (2021). (DOI: 10.7498/aps.70.20210094) (abstract)
Thermal conductivity of random polycrystalline BC3 nanosheets: A step towards realistic simulation of 2D structures, S Fooladpanjeh and F Yousefi and F Molaei and MZ Dehaghani and SM Sajadi and O Abida and S Habibzadeh and AH Mashhadzadeh and MR Saeb, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 107, 107977 (2021). (DOI: 10.1016/j.jmgm.2021.107977) (abstract)
Molecular insights from theoretical calculations explain the differences in affinity and diffusion of airborne contaminants on surfaces of hBN and graphene, E Otyepkova and K Skladanova and M Pykal and BB Prudilova and J Kaslik and K Cepe and P Banas and P Lazar and M Otyepka, APPLIED SURFACE SCIENCE, 565, 150382 (2021). (DOI: 10.1016/j.apsusc.2021.150382) (abstract)
Lattice transformation in grain boundary migration via shear coupling and transition to sliding in face-centered-cubic copper, B Li and J Leung, ACTA MATERIALIA, 215, 117127 (2021). (DOI: 10.1016/j.actamat.2021.117127) (abstract)
Engineering Model for Predicting the Intradiffusion Coefficients of Hydrogen and Oxygen in Vapor, Liquid, and Supercritical Water based on Molecular Dynamics Simulations, IN Tsimpanogiannis and S Maity and AT Celebi and OA Moultos, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 66, 3226-3244 (2021). (DOI: 10.1021/acs.jced.1c00300) (abstract)
Insights into the nano-structure of oil-brine-kaolinite interfaces: Molecular dynamics and implications for enhanced oil recovery, YQ Chen and Q Xie and VJ Niasar, APPLIED CLAY SCIENCE, 211, 106203 (2021). (DOI: 10.1016/j.clay.2021.106203) (abstract)
Multiscale analyses of the interaction between dislocation and sigma 9 symmetric tilt grain boundaries in Fe-Si bicrystals by nanoindentation technique, M Wakeda and YL Chang and S Ii and T Ohmura, INTERNATIONAL JOURNAL OF PLASTICITY, 145, 103047 (2021). (DOI: 10.1016/j.ijplas.2021.103047) (abstract)
Understanding the plasticity contributions during laser-shock loading and spall failure of Cu microstructures at the atomic scales, MJ Echeverria and S Galitskiy and A Mishra and R Dingreville and AM Dongare, COMPUTATIONAL MATERIALS SCIENCE, 198, 110668 (2021). (DOI: 10.1016/j.commatsci.2021.110668) (abstract)
Spin-lattice dynamics of surface vs core magnetization in Fe nanoparticles, G dos Santos and R Meyer and R Aparicio and J Tranchida and EM Bringa and HM Urbassek, APPLIED PHYSICS LETTERS, 119, 012404 (2021). (DOI: 10.1063/5.0055606) (abstract)
Unveiling the Role of Li+ Solvation Structures with Commercial Carbonates in the Formation of Solid Electrolyte Interphase for Lithium Metal Batteries, J He and HP Wang and Q Zhou and SH Qi and MG Wu and F Li and W Hu and JM Ma, SMALL METHODS, 5, 2100441 (2021). (DOI: 10.1002/smtd.202100441) (abstract)
Thermal conductivity calculations of binary liquid organic mixtures by molecular dynamics simulation and its interpretation of microscopic heat transfer mechanism, WQ Liu and F Yang and YD Zhang and H Zhou, MOLECULAR SIMULATION, 47, 1050-1058 (2021). (DOI: 10.1080/08927022.2021.1945594) (abstract)
Atomistic simulation of crack propagation in CNT reinforced nanocrystalline aluminum under uniaxial tensile loading, PN Babu and S Dixit and S Pal, PHILOSOPHICAL MAGAZINE, 101, 1942-1964 (2021). (DOI: 10.1080/14786435.2021.1948132) (abstract)
Quasi-stable localized excitations in the beta-Fermi Pasta Ulam Tsingou system, NJ Fuller and S Sen, CHAOS SOLITONS & FRACTALS, 150, 111194 (2021). (DOI: 10.1016/j.chaos.2021.111194) (abstract)
Regulating lithium deposition via electropolymerization of acrylonitrile in rechargeable lithium metal batteries, J Zhang and MS Zhou and JY Shi and YF Zhao and XY Wen and CC Su and JZ Wu and JC Guo, NANO ENERGY, 88, 106298 (2021). (DOI: 10.1016/j.nanoen.2021.106298) (abstract)
Anatase TiO2 nanotubes as Li-ion battery anodes: A molecular dynamics study of Li-ion adsorption on anatase nanotubes, I Zeydabadi-Nejad and N Zolfaghari and MM Mashhadi and M Baghani and M Baniassadi, SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS, 47, 101438 (2021). (DOI: 10.1016/j.seta.2021.101438) (abstract)
Mechanics of penta-graphene with vacancy defects under large amplitude tensile and shear loading, TW Han and XY Wang and XY Zhang and F Scarpa and C Tang, NANOTECHNOLOGY, 32, 275706 (2021). (DOI: 10.1088/1361-6528/abee4a) (abstract)
Shock-induced collapse of surface nanobubbles, D Dockar and L Gibelli and MK Borg, SOFT MATTER, 17, 6884-6898 (2021). (DOI: 10.1039/d1sm00498k) (abstract)
Room temperature second sound in cumulene, C Melis and G Fugallo and L Colombo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 15275-15281 (2021). (DOI: 10.1039/d1cp00501d) (abstract)
Frustrated flexibility in metal-organic frameworks, R Pallach and J Keupp and K Terlinden and L Frentzel-Beyme and M Kloss and A Machalica and J Kotschy and SK Vasa and PA Chater and C Sternemann and MT Wharmby and R Linser and R Schmid and S Henke, NATURE COMMUNICATIONS, 12, 4097 (2021). (DOI: 10.1038/s41467-021-24188-4) (abstract)
RNA 3D Structure Prediction Using Coarse-Grained Models, J Li and SJ Chen, FRONTIERS IN MOLECULAR BIOSCIENCES, 8, 720937 (2021). (DOI: 10.3389/fmolb.2021.720937) (abstract)
Aqueous Affinity and Interfacial Dynamics of Anisotropic Buckled Black Phosphorousy, A Priyadarsini and BS Mallik, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 7527-7536 (2021). (DOI: 10.1021/acs.jpcb.1c03344) (abstract)
Directly visualizing the crossover from incoherent to coherent phonons in two-dimensional periodic MoS2/MoSe2 arrayed heterostructure, M An and DS Chen and WG Ma and SQ Hu and X Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 178, 121630 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121630) (abstract)
Al addition on the short and medium range order of CuZrAl metallic glasses, CY Han and WY Yang and YK Lan and MH Sun, PHYSICA B-CONDENSED MATTER, 619, 413237 (2021). (DOI: 10.1016/j.physb.2021.413237) (abstract)
Spatial and temporal heterogeneity of Kohlrausch-Williams-Watts stress relaxations in metallic glasses, A Ishii, COMPUTATIONAL MATERIALS SCIENCE, 198, 110673 (2021). (DOI: 10.1016/j.commatsci.2021.110673) (abstract)
A molecular dynamics study on tensile and low cycle fatigue behaviors of Ti single crystal nanowire, Y Ni and CW Zhou, PHYSICA SCRIPTA, 96, 075402 (2021). (DOI: 10.1088/1402-4896/abe256) (abstract)
Computational study of crystal defect formation in Mo by a machine learning molecular dynamics potential, FJ Dominguez-Gutierrez and J Byggmastar and K Nordlund and F Djurabekova and U von Toussaint, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 055001 (2021). (DOI: 10.1088/1361-651X/abf152) (abstract)
Coarse-grained molecular dynamics simulation of cis-1,4-polyisoprene with silica nanoparticles under extreme uniaxial tension, B Yuan and FL Zeng and C Peng and YS Wang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 055013 (2021). (DOI: 10.1088/1361-651X/abfeae) (abstract)
Theoretical study of the critical dynamic behaviors for pore collapse in explosive, Y Long and J Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 055009 (2021). (DOI: 10.1088/1361-651X/abfd1c) (abstract)
Molecular Dynamics Simulations of the Effect of Temperature and Strain Rate on the Plastic Deformation of Body-Centered Cubic Iron Nanowires, Q Wu and Y Wang and T Han and HT Wang and LH Han and LL Bao, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 143, 031007 (2021). (DOI: 10.1115/1.4050430) (abstract)
Highly efficient parallel grand canonical simulations of interstitial- driven diffusion-deformation processes, SS Moeini-Ardakani and SM Taheri-Mousavi and J Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 055018 (2021). (DOI: 10.1088/1361-651X/ac01b9) (abstract)
Molecular dynamics simulations of phospholipid bilayer mechanoporation under different strain states-a comparison between GROMACS and LAMMPS, ATN Vo and MA Murphy and TW Stone and PK Phan and MI Baskes and RK Prabhu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 055015 (2021). (DOI: 10.1088/1361-651X/abfeaf) (abstract)
Evaluation of nickel self-sputtering yields by molecular-dynamics simulation, NA Mauchamp and M Isobe and S Hamaguchi, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 39, 043005 (2021). (DOI: 10.1116/6.0000979) (abstract)
Understanding the Transport of Atmospheric Gases in Liquid Electrolytes for Lithium-Air Batteries, R Haas and M Murat and M Weiss and J Janek and A Natan and D Schroder, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 168, 070504 (2021). (DOI: 10.1149/1945-7111/ac0d66) (abstract)
Implementation of active probe rheology simulation technique for determining the viscoelastic moduli of soft matter, P Nourian and R Islam and R Khare, JOURNAL OF RHEOLOGY, 65, 617-632 (2021). (DOI: 10.1122/8.0000071) (abstract)
Effects of intercalated water on the lubricity of sliding layers under load: a theoretical investigation on MoS2, M Stella and CD Lorenz and MC Righi, 2D MATERIALS, 8, 035052 (2021). (DOI: 10.1088/2053-1583/ac07ed) (abstract)
Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer, F Louisnard and G Geudtner and AM Koster and J Cuny, THEORETICAL CHEMISTRY ACCOUNTS, 140, 95 (2021). (DOI: 10.1007/s00214-021-02765-6) (abstract)
Molecular dynamics simulation of shock wave propagation and spall failure in single crystal copper under cylindrical impact, Y Chen and ZY Jian and SF Xiao and L Wang and XF Li and K Wang and HQ Deng and WY Hu, APPLIED PHYSICS EXPRESS, 14, 075504 (2021). (DOI: 10.35848/1882-0786/ac06de) (abstract)
Finite dimension unravels the structural features at the glass transition, JM Alonso and FO Sanchez-Varretti and MA Frechero, EUROPEAN PHYSICAL JOURNAL E, 44, 88 (2021). (DOI: 10.1140/epje/s10189-021-00098-7) (abstract)
Atomistic Simulation Study of Impacts of Surface Carrier Scatterings on Carrier Transport in Pt Nanosheets, T Tanaka and T Kato and T Yajima and K Uchida, IEEE ELECTRON DEVICE LETTERS, 42, 1057-1060 (2021). (DOI: 10.1109/LED.2021.3077466) (abstract)
Non-monotonic temperature evolution of nonlocal structure-dynamics correlation in CuZr glass-forming liquids*, WJ Jiang and MZ Li, CHINESE PHYSICS B, 30, 076102 (2021). (DOI: 10.1088/1674-1056/abf113) (abstract)
A Thermal Transport Study of Branched Carbon Nanotubes with Cross and T-Junctions, WJ Chen and IL Chang, APPLIED SCIENCES-BASEL, 11, 5933 (2021). (DOI: 10.3390/app11135933) (abstract)
Many-body dissipative particle dynamics study of the local slippage over superhydrophobic surfaces, LZ Ren and HB Hu and LY Bao and MZ Zhang and J Wen and L Xie, PHYSICS OF FLUIDS, 33, 072001 (2021). (DOI: 10.1063/5.0056260) (abstract)
Effects of Geometric and Crystallographic Factors on the Reliability of Al/Si Vertically Cracked Nanofilm/Substrate Systems, JS Shim and DH Go and HG Beom, MATERIALS, 14, 3570 (2021). (DOI: 10.3390/ma14133570) (abstract)
Multicore Assemblies from Three-Component Linear Homo-Copolymer Systems: A Coarse-Grained Modeling Study, SJ Nikkhah and E Turunen and A Lepo and T Ala-Nissila and M Sammalkorpi, POLYMERS, 13, 2193 (2021). (DOI: 10.3390/polym13132193) (abstract)
Structural and dynamic properties of some aqueous salt solutions, O Drecun and A Striolo and C Bernardini, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 15224-15235 (2021). (DOI: 10.1039/d0cp05331g) (abstract)
Experimental method to quantify the ring size distribution in silicate glasses and simulation validation thereof, Q Zhou and Y Shi and BH Deng and J Neuefeind and M Bauchy, SCIENCE ADVANCES, 7, eabh1761 (2021). (DOI: 10.1126/sciadv.abh1761) (abstract)
Damage-tolerant 3D-printed ceramics via conformal coating, SM Sajadi and L Vasarhelyi and R Mousavi and AH Rahmati and Z Konya and A Kukovecz and T Arif and T Filleter and R Vajtai and P Boul and ZQ Pang and T Li and CS Tiwary and MM Rahman and PM Ajayan, SCIENCE ADVANCES, 7, eabc5028 (2021). (DOI: 10.1126/sciadv.abc5028) (abstract)
Crystallization of Polymers under the Influence of an External Force Field, RS Payal and JU Sommer, POLYMERS, 13, 2078 (2021). (DOI: 10.3390/polym13132078) (abstract)
Heredity of clusters in the rapidly cooling processes of Al-doped Zr50Cu50 melts and its correlation with the glass-forming ability*, DD Wen and YH Deng and M Gao and ZA Tian, CHINESE PHYSICS B, 30, 076101 (2021). (DOI: 10.1088/1674-1056/abea93) (abstract)
Twisting or untwisting graphene twisted nanoribbons without rotation, AF Fonseca, PHYSICAL REVIEW B, 104, 045401 (2021). (DOI: 10.1103/PhysRevB.104.045401) (abstract)
Vibratory Powder Feeding for Powder Bed Additive Manufacturing Using Water and Gas Atomized Metal Powders, CW Sinclair and R Edinger and W Sparling and A Molavi-Kakhki and C Labrecque, MATERIALS, 14, 3548 (2021). (DOI: 10.3390/ma14133548) (abstract)
Investigation of the effects of point defects on the tensile strength of BCC-Fe using molecular dynamics, PD Lin and JF Nie and MD Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 565 (2021). (DOI: 10.1007/s00339-021-04720-5) (abstract)
Enabling particle applications for exascale computing platforms, SM Mniszewski and J Belak and JL Fattebert and CFA Negre and SR Slattery and AA Adedoyin and RF Bird and C Chang and GY Chen and S Ethier and S Fogerty and S Habib and C Junghans and D Lebrun-Grandie and J Mohd-Yusof and SG Moore and D Osei-Kuffuor and SJ Plimpton and A Pope and ST Reeve and L Ricketson and A Scheinberg and AY Sharma and ME Wall, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 35, 572-597 (2021). (DOI: 10.1177/10943420211022829) (abstract)
Plasticity and melting characteristics of metal Al with Ti-cluster under shock loading*, DL Luan and YB Wang and GM Li and L Yuan and J Chen, CHINESE PHYSICS B, 30, 073103 (2021). (DOI: 10.1088/1674-1056/abe1a0) (abstract)
Phonon Thermal Transport across Multilayer Graphene/Hexagonal Boron Nitride van der Waals Heterostructures, X Wu and Q Han, ACS APPLIED MATERIALS & INTERFACES, 13, 32564-32578 (2021). (DOI: 10.1021/acsami.1c08275) (abstract)
Effects of Graphene Oxidation on Interaction Energy and Interfacial Thermal Conductivity of Polymer Nanocomposite: A Molecular Dynamics Approach, FM Bellussi and CS Ezquerro and M Laspalas and A Chiminelli, NANOMATERIALS, 11, 1709 (2021). (DOI: 10.3390/nano11071709) (abstract)
Self-Assembly of an Equimolar Mixture of Liquid Crystals and Magnetic Nanoparticles, GP Shrivastav, CRYSTALS, 11, 834 (2021). (DOI: 10.3390/cryst11070834) (abstract)
Efficiently Trained Deep Learning Potential for Graphane, SK Achar and LF Zhang and JK Johnson, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14874-14882 (2021). (DOI: 10.1021/acs.jpcc.1c01411) (abstract)
Closed-Form Coexistence Equation for Phase Separation of Polymeric Mixtures in Dissipative Particle Dynamics, DLH van der Haven and S Kohler and E Schreiner and PJ in 't Veld, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 7485-7498 (2021). (DOI: 10.1021/acs.jpcb.0c11274) (abstract)
Effective Pair Interactions and Structure in Liquid Noble Metals within Wills-Harrison and Bretonnet-Silbert Models, N Dubinin and R Ryltsev, METALS, 11, 1115 (2021). (DOI: 10.3390/met11071115) (abstract)
Atomic Simulations of U-Mo under Irradiation: A New Angular Dependent Potential, WH Ouyang and WS Lai and JH Li and JB Liu and BX Liu, METALS, 11, 1018 (2021). (DOI: 10.3390/met11071018) (abstract)
Molecular Dynamics Investigation of the Influence of Voids on the Impact Mechanical Behavior of NiTi Shape-Memory Alloy, ZW Wu and X Chen and T Fu and HW Zheng and Y Zhao, MATERIALS, 14, 4020 (2021). (DOI: 10.3390/ma14144020) (abstract)
Systematic comparison of various oxidation treatments on diamond surface, CX Li and X Zhang and EF Oliveira and AB Puthirath and MR Neupane and JD Weil and AG Birdwell and TG Ivanov and S Kong and T Gray and H Kannan and A Biswas and R Vajtai and DS Galvao and PM Ajayan, CARBON, 182, 725-734 (2021). (DOI: 10.1016/j.carbon.2021.06.050) (abstract)
Shear-induced chemical segregation in a Fe-based bulk metallic glass at room temperature, DV Louzguine-Luzgin and AS Trifonov and YP Ivanov and AKA Lu and AV Lubenchenko and AL Greer, SCIENTIFIC REPORTS, 11, 13650 (2021). (DOI: 10.1038/s41598-021-92907-4) (abstract)
Microstructure and composition dependence of mechanical characteristics of nanoimprinted AlCoCrFeNi high-entropy alloys, DQ Doan and TH Fang and TH Chen, SCIENTIFIC REPORTS, 11, 13680 (2021). (DOI: 10.1038/s41598-021-93272-y) (abstract)
Study on Diffusion Dynamics of O2- in Molten CaCl2 for Molten Salt Electrolysis, LY Dan and N Liu and ZQ Li and XM Li, RARE METAL MATERIALS AND ENGINEERING, 50, 2409-2414 (2021). (abstract)
Mechanical and structural assessment of CuZr metallic glasses rejuvenated by thermal-pressure treatments, N Amigo and F Valencia, COMPUTATIONAL MATERIALS SCIENCE, 198, 110681 (2021). (DOI: 10.1016/j.commatsci.2021.110681) (abstract)
Study of scoop drive and polymeric surface effects on the separation factors for a gas centrifuge using MD-DSMC method, S Yousefi-Nasab and J Safdari and J Karimi-Sabet and A Norouzi, JOURNAL OF THE BRAZILIAN SOCIETY OF MECHANICAL SCIENCES AND ENGINEERING, 43, 344 (2021). (DOI: 10.1007/s40430-021-03067-5) (abstract)
Investigation of kerogen thermal decomposition mechanisms and kinetics via ReaxFF molecular dynamics simulations, SD Hu, JOURNAL OF MOLECULAR MODELING, 27, 208 (2021). (DOI: 10.1007/s00894-021-04817-x) (abstract)
Transition to chip serration in simulated cutting of metallic glasses, KE Avila and VH Vardanyan and HM Urbassek, EUROPEAN PHYSICAL JOURNAL B, 94, 152 (2021). (DOI: 10.1140/epjb/s10051-021-00160-5) (abstract)
Nanopore creation in MoS2 and graphene monolayers by nanoparticles impact: a reactive molecular dynamics study, H Noori and B Mortazavi and L Keshtkari and XY Zhuang and T Rabczuk, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 541 (2021). (DOI: 10.1007/s00339-021-04693-5) (abstract)
Mechanical activation of metallic powders and reactivity of activated nanocomposites: a molecular dynamics approach, F Baras and Q Bizot and A Fourmont and S Le Gallet and O Politano, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 555 (2021). (DOI: 10.1007/s00339-021-04700-9) (abstract)
Molecular droplets vs bubbles: Effect of curvature on surface tension and Tolman length, J Wen and D Dini and HB Hu and ER Smith, PHYSICS OF FLUIDS, 33, 072012 (2021). (DOI: 10.1063/5.0057401) (abstract)
Structure and Energy of Symmetric Tilt Boundaries with the < 110 > Axis in Ni and the Energy of Formation of Vacancies in Grain Boundaries, MG Urazaliev and ME Stupak and VV Popov, PHYSICS OF METALS AND METALLOGRAPHY, 122, 665-672 (2021). (DOI: 10.1134/S0031918X21070139) (abstract)
Dependency of a localized phonon mode intensity on compositional cluster size in SiGe alloys, SYY Chung and M Tomita and J Takizawa and R Yokogawa and A Ogura and HD Wang and T Watanabe, AIP ADVANCES, 11, 075017 (2021). (DOI: 10.1063/5.0055307) (abstract)
Effects of tensile temperatures on phase transformations in zirconium by molecular dynamics simulations, KY An and XQ Ou and XL An and H Zhang and S Ni and M Song, JOURNAL OF CENTRAL SOUTH UNIVERSITY, 28, 1932-1945 (2021). (DOI: 10.1007/s11771-021-4665-2) (abstract)
Numerical Simulation of Fracture of Titanium and Aluminum Nanocrystals by the Molecular Dynamics Method, SP Kiselev and VP Kiselev, COMBUSTION EXPLOSION AND SHOCK WAVES, 57, 487-500 (2021). (DOI: 10.1134/S0010508221040122) (abstract)
Nanoparticle dynamics in semidilute polymer solutions: Rings versus linear chains, RJ Chen and SB Kotkar and R Poling-Skutvik and MP Howard and A Nikoubashman and JC Conrad and JC Palmer, JOURNAL OF RHEOLOGY, 65, 745-755 (2021). (DOI: 10.1122/8.0000223) (abstract)
Triaxial tension-induced damage behavior of nanocrystalline NiTi alloy and its dependence on grain size, F Wang and L He and XG Zeng and ZP Qi and B Song and X Yang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 77, 90-99 (2021). (DOI: 10.1016/j.jmst.2020.10.041) (abstract)
Coarse grained simulation of the aggregation and structure control of polyethylene nanocrystals, A Flachmuller and S Mecking and C Peter, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 264001 (2021). (DOI: 10.1088/1361-648X/abf881) (abstract)
A physics-informed and hierarchically regularized data-driven model for predicting fluid flow through porous media, K Wang and Y Chen and M Mehana and N Lubbers and KC Bennett and QJ Kang and HS Viswanathan and TC Germann, JOURNAL OF COMPUTATIONAL PHYSICS, 443, 110526 (2021). (DOI: 10.1016/j.jcp.2021.110526) (abstract)
Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models, S Starikov and D Smirnova and T Pradhan and Y Lysogorskiy and H Chapman and M Mrovec and R Drautz, PHYSICAL REVIEW MATERIALS, 5, 063607 (2021). (DOI: 10.1103/PhysRevMaterials.5.063607) (abstract)
Molecular dynamics simulations of amino acid adsorption and transport at the acetonitrile-water-silica interface: the role of side chains, YP Wang and F Liang and SL Liu, RSC ADVANCES, 11, 21666-21677 (2021). (DOI: 10.1039/d1ra03982b) (abstract)
Properties of alpha-Brass Nanoparticles II: Structure and Composition, J Weinreich and ML Paleico and J Behler, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14897-14909 (2021). (DOI: 10.1021/acs.jpcc.1c02314) (abstract)
Role of carbon nanotube in reinforcing cementitious materials: An experimental and coarse-grained molecular dynamics study, RY Qin and AO Zhou and ZC Yu and Q Wang and D Lau, CEMENT AND CONCRETE RESEARCH, 147, 106517 (2021). (DOI: 10.1016/j.cemconres.2021.106517) (abstract)
Biaxial Strain Improving the Thermoelectric Performance of a Two- Dimensional MoS2/WS2 Heterostructure, X Zhao and GH Tang and YF Li and M Zhang and YA Nie, ACS APPLIED ELECTRONIC MATERIALS, 3, 2995-3004 (2021). (DOI: 10.1021/acsaelm.1c00187) (abstract)
Hydrogen evolution reaction in an alkaline environment through nanoscale Ni, Pt, NiO, Fe/Ni and Pt/Ni surfaces: Reactive molecular dynamics simulation, ST Oyinbo and TC Jen, MATERIALS CHEMISTRY AND PHYSICS, 271, 124886 (2021). (DOI: 10.1016/j.matchemphys.2021.124886) (abstract)
Interlamellar boundaries govern cracking, ST Yan and ZX Qi and Y Chen and YD Cao and JP Zhang and G Zheng and FR Chen and T Bian and G Chen, ACTA MATERIALIA, 215, 117091 (2021). (DOI: 10.1016/j.actamat.2021.117091) (abstract)
Unraveling dual phase transformations in a CrCoNi medium-entropy alloy, YJ Chen and DK Chen and XH An and Y Zhang and ZF Zhou and S Lu and P Munroe and S Zhang and XZ Liao and T Zhu and ZH Xie, ACTA MATERIALIA, 215, 117112 (2021). (DOI: 10.1016/j.actamat.2021.117112) (abstract)
Effect of period length distribution on the thermal conductivity of Si/ Ge superlattice, YG Liu and JS Hao and A Chernatynskiy and GL Ren and JW Zhang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 170, 107157 (2021). (DOI: 10.1016/j.ijthermalsci.2021.107157) (abstract)
Molecular dynamics simulations of lauric acid confined in carbon nanotube with high thermal conductivity, SY Wu and W Jiang and XY Ma and DQ Peng, PHASE TRANSITIONS, 94, 436-444 (2021). (DOI: 10.1080/01411594.2021.1945597) (abstract)
Characterization and criteria of phase transformations and lattice slipping in potassium dihydrogen phosphate crystals, SY Yang and LC Zhang and ZH Wu, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 5955-5965 (2021). (DOI: 10.1111/jace.17955) (abstract)
Molecular dynamics and inverse micromechanical study of thermoelastic properties of epoxy/POSS nanocomposites, N Ki and S Kwon and IS Jeon and HJ Choi and JG Lee and S Yang, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 35, 3059-3067 (2021). (DOI: 10.1007/s12206-021-0628-7) (abstract)
Direct observation of atomic-level fractal structure in a metallic glass membrane, HY Jiang and JY Xu and QH Zhang and Q Yu and LQ Shen and M Liu and YT Sun and CR Cao and D Su and HY Bai and S Meng and BA Sun and L Gu and WH Wang, SCIENCE BULLETIN, 66, 1312-1318 (2021). (DOI: 10.1016/j.scib.2021.02.020) (abstract)
From Femtoseconds to Gigaseconds: The SolDeg Platform for the Performance Degradation Analysis of Silicon Heterojunction Solar Cells, D Unruh and RV Meidanshahi and C Hansen and S Manzoor and MI Bertoni and SM Goodnick and GT Zimanyi, ACS APPLIED MATERIALS & INTERFACES, 13, 32424-32434 (2021). (DOI: 10.1021/acsami.1c04716) (abstract)
Modifying Li+ and Anion Diffusivities in Polyacetal Electrolytes: A Pulsed-Field-Gradient NMR Study of Ion Self-Diffusion, DM Halat and RL Snyder and S Sundararaman and Y Choo and KW Gao and ZJ Hoffman and BA Abel and LS Grundy and MD Galluzzo and MP Gordon and H Celik and JJ Urban and D Prendergast and GW Coates and NP Balsara and JA Reimer, CHEMISTRY OF MATERIALS, 33, 4915-4926 (2021). (DOI: 10.1021/acs.chemmater.1c00339) (abstract)
Comprehensive approach to determination of space proton-induced displacement defects in silica optical fiber, N Eydi and SAH Feghhi and H Jafari, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 502, 95-101 (2021). (DOI: 10.1016/j.nimb.2021.06.014) (abstract)
Theory of kink migration in dilute BCC alloys, A Ghafarollahi and WA Curtin, ACTA MATERIALIA, 215, 117078 (2021). (DOI: 10.1016/j.actamat.2021.117078) (abstract)
Molecular simulation of gas adsorption in shale nanopores: A critical review, TY Wang and SC Tian and GS Li and LY Zhang and M Sheng and WX Ren, RENEWABLE & SUSTAINABLE ENERGY REVIEWS, 149, 111391 (2021). (DOI: 10.1016/j.rser.2021.111391) (abstract)
Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon, Y Lysogorskiy and C van der Oord and A Bochkarev and S Menon and M Rinaldi and T Hammerschmidt and M Mrovec and A Thompson and G Csanyi and C Ortner and R Drautz, NPJ COMPUTATIONAL MATERIALS, 7, 97 (2021). (DOI: 10.1038/s41524-021-00559-9) (abstract)
Quadrupole-mediated dielectric response and the charge-asymmetric solvation of ions in water, SJ Cox and KK Mandadapu and PL Geissler, JOURNAL OF CHEMICAL PHYSICS, 154, 244502 (2021). (DOI: 10.1063/5.0051399) (abstract)
Experimental Test of the Edwards Volume Ensemble for Tapped Granular Packings, Y Yuan and Y Xing and J Zheng and ZF Li and HF Yuan and SY Mang and ZK Zeng and CJ Xia and H Tong and W Kob and J Zhang and YJ Wang, PHYSICAL REVIEW LETTERS, 127, 018002 (2021). (DOI: 10.1103/PhysRevLett.127.018002) (abstract)
How the hydroxylation state of the (110)-rutile TiO2 surface governs its electric double layer properties, S Groh and H Sassnick and VG Ruiz and J Dzubiella, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 14770-14782 (2021). (DOI: 10.1039/d1cp02043a) (abstract)
Extending the timescale of molecular simulations by using time- temperature superposition: rheology of ionic liquids, A Balogun and D Lazarenko and F Khabaz and R Khare, SOFT MATTER, 17, 7210-7220 (2021). (DOI: 10.1039/d1sm00701g) (abstract)
Calculation of Solid-Fluid Interfacial Free Energy with Consideration of Solid Deformation by Molecular Dynamics Simulations, TH Wu and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 5841-5848 (2021). (DOI: 10.1021/acs.jpca.1c00735) (abstract)
Flowerlike Multipetal Structures of Nanoparticles Decorated by Amphiphilic Homopolymers, AS Ushakova and AA Lazutin and VV Vasilevskaya, MACROMOLECULES, 54, 6285-6295 (2021). (DOI: 10.1021/acs.macromol.1c00467) (abstract)
Molecular dynamics investigation of the stopping power of warm dense hydrogen for electrons, Y Liu and X Liu and S Zhang and H Liu and CJ Mo and ZG Fu and JY Dai, PHYSICAL REVIEW E, 103, 063215 (2021). (DOI: 10.1103/PhysRevE.103.063215) (abstract)
Effects of hot spot distance on explosive ignition and reaction growth: A reactive molecular dynamics simulation study, RQ Liu and SJ Wang and XN Huang and YS Wen and XG Dai and YQ Wu and FL Huang, JOURNAL OF APPLIED PHYSICS, 129, 245903 (2021). (DOI: 10.1063/5.0051209) (abstract)
The study of the optical phonon frequency of 3C-SiC by molecular dynamics simulations with deep neural network potential, W Chen and LS Li, JOURNAL OF APPLIED PHYSICS, 129, 244104 (2021). (DOI: 10.1063/5.0049464) (abstract)
On the structure of (111) twist grain boundaries in diamond: atomistic simulations with Tersoff-type interatomic potentials, C Baruffi and C Brandl, ACTA MATERIALIA, 215, 117055 (2021). (DOI: 10.1016/j.actamat.2021.117055) (abstract)
Thermo-mechanical properties of nitrogenated holey graphene (C2N): A comparison of machine-learning-based and classical interatomic potentials, S Arabha and A Rajabpour, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 178, 121589 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121589) (abstract)
Multi-faceted simulation of atomic oxygen erosion of deorbit sail for cleaning space debris, YL Fu and FJ Peng and CF Zhang and CY Sun and ZK Zeng and GQ Fang, ACTA ASTRONAUTICA, 187, 61-69 (2021). (DOI: 10.1016/j.actaastro.2021.06.016) (abstract)
Crystal nucleation in colloidal rod suspensions: The effect of depletant size, JA Wood and YW Liu and A Widmer-Cooper, JOURNAL OF CHEMICAL PHYSICS, 154, 244505 (2021). (DOI: 10.1063/5.0052623) (abstract)
The strategy of repairing defective graphene by graphene patch via interlayer cross-linking, YF Zhao and F Wu and Y Zhao and XD He and C Sui and C Wang and HF Tan, COMPUTATIONAL MATERIALS SCIENCE, 197, 110645 (2021). (DOI: 10.1016/j.commatsci.2021.110645) (abstract)
Ultrahigh hydrogen and nitrogen selectivity achieved by the nanoporous graphene with a precise nanopore, C Shen and H Qiu and WL Guo, CARBON, 182, 628-633 (2021). (DOI: 10.1016/j.carbon.2021.06.011) (abstract)
An atomistic study on the thermomechanical properties of graphene and functionalized graphene sheets modified asphalt, FH Nie and W Jian and D Lau, CARBON, 182, 615-627 (2021). (DOI: 10.1016/j.carbon.2021.06.055) (abstract)
Hexafluoroisopropyl Trifluoromethanesulfonate-Driven Easily Li+ Desolvated Electrolyte to Afford Li||NCM811 Cells with Efficient Anode/Cathode Electrolyte Interphases, X Li and JD Liu and J He and HP Wang and SH Qi and DX Wu and JD Huang and F Li and W Hu and JM Ma, ADVANCED FUNCTIONAL MATERIALS, 31, 2104395 (2021). (DOI: 10.1002/adfm.202104395) (abstract)
In-Built Quasi-Solid-State Poly-Ether Electrolytes Enabling Stable Cycling of High-Voltage and Wide-Temperature Li Metal Batteries, Y Chen and F Huo and SM Chen and WB Cai and SJ Zhang, ADVANCED FUNCTIONAL MATERIALS, 31, 2102347 (2021). (DOI: 10.1002/adfm.202102347) (abstract)
Thermal behavior and microstructural evolution of additively manufactured Ni-based superalloys via multi-scale simulation, XQ Huang and HT Chen and B Liu and R Mohammadzadeh and J Li and QH Fang, OPTIK, 243, 167456 (2021). (DOI: 10.1016/j.ijleo.2021.167456) (abstract)
Numerical investigation on subsurface damage in nanometric cutting of single-crystal silicon at elevated temperatures, CL Liu and X Chen and JY Ke and ZD She and JG Zhang and JF Xiao and JF Xu, JOURNAL OF MANUFACTURING PROCESSES, 68, 1060-1071 (2021). (DOI: 10.1016/j.jmapro.2021.06.040) (abstract)
Phase transition in electrorheological plasmas, C Dietz and J Budak and T Kamprich and M Kretschmer and MH Thoma, CONTRIBUTIONS TO PLASMA PHYSICS, 61, e202100079 (2021). (DOI: 10.1002/ctpp.202100079) (abstract)
A Molecular-Level Interface Design Enabled High-Strength and High- Toughness Carbon Nanotube Buckypaper, LL Shen and YS Zhao and PS Owuor and C Wang and C Sui and S Jia and J Liang and L Liu and J Lou, MACROMOLECULAR MATERIALS AND ENGINEERING, 306, 2100244 (2021). (DOI: 10.1002/mame.202100244) (abstract)
Water Dynamics in NH2-MIL-125: Insights from a Combined H-1 NMR Relaxometry and Computational Investigation, S Pizzanelli and A Freni and AH Farmahini and LG Gordeeva and L Sarkisov and MV Solovyeva and C Forte, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14416-14429 (2021). (DOI: 10.1021/acs.jpcc.1c02045) (abstract)
Thermal Transport in Polyethylene: The Effect of Force Fields and Crystallinity, S Saether and M Falck and ZL Zhang and A Lervik and JY He, MACROMOLECULES, 54, 6563-6574 (2021). (DOI: 10.1021/acs.macromol.1c00633) (abstract)
Near-Substrate Gradients in Chain Relaxation and Viscosity in a Model Low-Molecular Weight Polymer, T Rahman and DS Simmons, MACROMOLECULES, 54, 5935-5949 (2021). (DOI: 10.1021/acs.macromol.0c02888) (abstract)
Overview of Molecular Dynamics Simulation of Natural Gas Hydrate at Nanoscale, RR Qi and XW Qin and H Bian and C Lu and L Yu and C Ma, GEOFLUIDS, 2021, 6689254 (2021). (DOI: 10.1155/2021/6689254) (abstract)
Strain-Tunable Carbon Nanothread-Derived Membranes for Water Desalination, PG Demingos and RA Pagnussatti and AR Muniz, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 7311-7319 (2021). (DOI: 10.1021/acs.jpcb.1c03839) (abstract)
Effect of annealing on crystallization behavior in Cu15Zr85 amorphous film, X Li and L Zuo and T Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 883, 160913 (2021). (DOI: 10.1016/j.jallcom.2021.160913) (abstract)
Atomistic insights into heterogeneous reaction of hydrogen peroxide on alumina particles: Combining DFT calculation and ReaxFF molecular dynamics simulations, SD Yuan and H Zhang and YX Wang and Y Ma and SL Yuan, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 626, 127064 (2021). (DOI: 10.1016/j.colsurfa.2021.127064) (abstract)
Twisted-shape selection of self-assembled Si < 100 > nanobelts and nanowires, V Danesh and HN Pishkenari and H Zohoor, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 255305 (2021). (DOI: 10.1088/1361-6463/abf227) (abstract)
Mechanical Frustration of Phase Separation in the Cell Nucleus by Chromatin, YJ Zhang and DSW Lee and Y Meir and CP Brangwynne and NS Wingreen, PHYSICAL REVIEW LETTERS, 126, 258102 (2021). (DOI: 10.1103/PhysRevLett.126.258102) (abstract)
Regulating Ag Wettability via Modulating Surface Stoichiometry of ZnO Substrates for Flexible Electronics, T Lee and D Kim and ME Suk and G Bang and J Choi and JS Bae and JH Yoon and WJ Moon and D Choi, ADVANCED FUNCTIONAL MATERIALS, 31, 2104372 (2021). (DOI: 10.1002/adfm.202104372) (abstract)
Exploring Nanoscale Lubrication Mechanisms of Multilayer MoS2 During Sliding: The Effect of Humidity, VEP Claerbout and P Nicolini and T Polcar, FRONTIERS IN CHEMISTRY, 9, 684441 (2021). (DOI: 10.3389/fchem.2021.684441) (abstract)
First-Principles-Based Machine-Learning Molecular Dynamics for Crystalline Polymers with van der Waals Interactions, SJ Hong and H Chun and J Lee and BH Kim and MH Seo and J Kang and B Han, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 6000-6006 (2021). (DOI: 10.1021/acs.jpclett.1c01140) (abstract)
Computation of the Thermal Expansion Coefficient of Graphene with Gaussian Approximation Potentials, I Demiroglu and Y Karaaslan and T Kocabas and M Keceli and A Vazquez-Mayagoitia and C Sevik, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14409-14415 (2021). (DOI: 10.1021/acs.jpcc.1c01888) (abstract)
All-Atom Molecular Dynamics Simulations of the Temperature Response of Densely Grafted Polyelectrolyte Brushes, HS Sachar and BS Chava and TH Pial and S Das, MACROMOLECULES, 54, 6342-6354 (2021). (DOI: 10.1021/acs.macromol.1c00922) (abstract)
Oxygenation of Diamond Surfaces via Hummer's Method, AB Puthirath and EF Oliveira and GH Gao and N Chakingal and H Kannan and CX Li and X Zhang and A Biswas and MR Neupane and BB Pate and DA Ruzmetov and AG Birdwell and TG Ivanov and DS Galvao and R Vajtai and PM Ajayan, CHEMISTRY OF MATERIALS, 33, 4977-4987 (2021). (DOI: 10.1021/acs.chemmater.1c00772) (abstract)
Enhanced defect annihilation capability of the graphene/copper interface: An in situ study, KM Yang and PZ Tang and Q Zhang and HY Ma and EQ Liu and M Li and X Zhang and J Li and Y Liu and TX Fan, SCRIPTA MATERIALIA, 203, 114001 (2021). (DOI: 10.1016/j.scriptamat.2021.114001) (abstract)
Manifold learning for coarse-graining atomistic simulations: Application to amorphous solids, K Kontolati and D Alix-Williams and NM Boffi and ML Falk and CH Rycroft and MD Shields, ACTA MATERIALIA, 215, 117008 (2021). (DOI: 10.1016/j.actamat.2021.117008) (abstract)
Improving radiation-tolerance of bcc multi-principal element alloys by tailoring compositional heterogeneities, HJ Li and L Zhao and Y Yang and HX Zong and XD Ding, JOURNAL OF NUCLEAR MATERIALS, 555, 153140 (2021). (DOI: 10.1016/j.jnucmat.2021.153140) (abstract)
Structural transition in two-dimensional Hertzian spheres in the presence of random pinning, EN Tsiok and YD Fomin and EA Gaiduk and VN Ryzhov, PHYSICAL REVIEW E, 103, 062612 (2021). (DOI: 10.1103/PhysRevE.103.062612) (abstract)
Ultra-coarse-graining of homopolymers in inhomogeneous systems, F Berressem and C Scherer and D Andrienko and A Nikoubashman, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 254002 (2021). (DOI: 10.1088/1361-648X/abf6e2) (abstract)
Comparing simulated specific heat of liquid polymers and oligomers to experiments, HY Gao and TPW Menzel and MH Muser and D Mukherji, PHYSICAL REVIEW MATERIALS, 5, 065605 (2021). (DOI: 10.1103/PhysRevMaterials.5.065605) (abstract)
Probing the nucleation of iron in Earth's core using molecular dynamics simulations of supercooled liquids, AJ Wilson and AM Walker and D Alfe and CJ Davies, PHYSICAL REVIEW B, 103, 214113 (2021). (DOI: 10.1103/PhysRevB.103.214113) (abstract)
Molecular dynamics study of wetting of alkanes on water: from high temperature to the supercooled region and the influence of second inflection points of interfacial tensions, P Neupane and G Wilemski, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 14465-14476 (2021). (DOI: 10.1039/d1cp01108a) (abstract)
Self-folding and self-scrolling mechanisms of edge-deformed graphene sheets: a molecular dynamics study, ML Pereira and LA Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 15313-15318 (2021). (DOI: 10.1039/d1cp02117f) (abstract)
Atomistic insights into the structure and elasticity of densified 45S5 bioactive glasses, Y Ouldhnini and A Atila and S Ouaskit and A Hasnaoui, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 15292-15301 (2021). (DOI: 10.1039/d1cp02192c) (abstract)
Inelastic contact behaviors of nanosized single-asperity and multi- asperity on alpha-Fe surface: Molecular dynamic simulations, WZ Xie and C Liu and DX Jiang and JF Jin, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 204, 106569 (2021). (DOI: 10.1016/j.ijmecsci.2021.106569) (abstract)
Description of grain boundary structure and topology in nanocrystalline aluminum using Voronoi analysis and order parameter, A Zydek and M Werminski and ME Trybula, COMPUTATIONAL MATERIALS SCIENCE, 197, 110660 (2021). (DOI: 10.1016/j.commatsci.2021.110660) (abstract)
Structural Transitions in Glassy Atactic Polystyrene Using Transition- State Theory, GG Vogiatzis and LCA van Breemen and M Hutter, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 7273-7289 (2021). (DOI: 10.1021/acs.jpcb.1c02618) (abstract)
Removal behavior of micropipe in 4H-SiC during micromachining, YH Huang and MC Wang and JM Li and FL Zhu, JOURNAL OF MANUFACTURING PROCESSES, 68, 888-897 (2021). (DOI: 10.1016/j.jmapro.2021.06.020) (abstract)
Simulation and analysis of slip flow of water at hydrophobic silica surfaces of nanometer slit pores, JQ Jin and P Asai and XM Wang and JD Miller and M Deo, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 626, 127032 (2021). (DOI: 10.1016/j.colsurfa.2021.127032) (abstract)
Effect of vacancy defects on the thermal transport of beta-Ga2O3, J Munshi and A Roy and S Hansen and CE Ekuma and G Balasubramanian, MOLECULAR SIMULATION, 47, 1017-1021 (2021). (DOI: 10.1080/08927022.2021.1941943) (abstract)
Fracture mechanics of methane clathrate hydrates, JJ Liu and K Xu and L Yang and YW Lin and T Li and XZ Gao and ZS Zhang and JY Wu, ACTA MECHANICA SINICA, 37, 1387-1394 (2021). (DOI: 10.1007/s10409-021-01105-y) (abstract)
Magnetic anisotropy from linear defect structures in correlated electron systems, M Pal and L Bettmann and A Kreisel and PJ Hirschfeld, PHYSICAL REVIEW B, 103, 245132 (2021). (DOI: 10.1103/PhysRevB.103.245132) (abstract)
Modeling the Ga/As binary system across temperatures and compositions from first principles, G Imbalzano and M Ceriotti, PHYSICAL REVIEW MATERIALS, 5, 063804 (2021). (DOI: 10.1103/PhysRevMaterials.5.063804) (abstract)
Molecular Dynamics Study of Mechanism of Solid-Liquid Interface Migration and Defect Formation in Al3Sm Alloy, H Song and MI Mendelev, JOM, 73, 2312-2319 (2021). (DOI: 10.1007/s11837-021-04733-8) (abstract)
Simulation study of collision cascade of NaI crystal, M Huang and JY Zhu and J Wu, COMPUTATIONAL MATERIALS SCIENCE, 197, 110661 (2021). (DOI: 10.1016/j.commatsci.2021.110661) (abstract)
Achieve 100% transmission via grafting hydroxyl groups on CNT nanomotors, R Li and JH Liu and X Zheng and Q Peng, CURRENT APPLIED PHYSICS, 29, 59-65 (2021). (DOI: 10.1016/j.cap.2021.06.005) (abstract)
Multiscale modeling of structure formation of C-60 on insulating CaF2 substrates, W Janke and T Speck, JOURNAL OF CHEMICAL PHYSICS, 154, 234701 (2021). (DOI: 10.1063/5.0051188) (abstract)
Segregation thickness effect on the mechanical behaviors of nanocrystalline Ni-doped W alloy, G Li and F Zhang and DS Zhu and LL Wang, PHYSICS LETTERS A, 409, 127513 (2021). (DOI: 10.1016/j.physleta.2021.127513) (abstract)
Interfacial engineering for the enhancement of interfacial thermal conductance in GaN/AlN heterostructure, QJ Wang and XJ Wang and XJ Liu and J Zhang, JOURNAL OF APPLIED PHYSICS, 129, 235102 (2021). (DOI: 10.1063/5.0052742) (abstract)
Phononic analyses of rectangular graphene and annular graphene under in-plane shear stress, QG Li and XM Zhang and C Si and L Han and YJ Zhong and XD Wang and L Jiao, JOURNAL OF APPLIED PHYSICS, 129, 233101 (2021). (DOI: 10.1063/5.0048169) (abstract)
Single Chain Hydration and Dynamics of Mussel-Inspired Soybean-Based Adhesive, AH Mokarizadeh and N Kumar and A Joy and A Dhinojwala and M Tsige, JOM, 73, 2460-2470 (2021). (DOI: 10.1007/s11837-021-04756-1) (abstract)
Effects of La2O3 Addition into CaO-SiO2 Slag: Structural Evolution and Impurity Separation from Si-Sn Alloy, MY Zhu and GC Wu and A Azarov and E Monakhov and K Tang and M Muller and J Safarian, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 52, 3045-3063 (2021). (DOI: 10.1007/s11663-021-02232-4) (abstract)
How chains and rings affect the dynamic magnetic susceptibility of a highly clustered ferrofluid, PJ Camp and AO Ivanov and JO Sindt, PHYSICAL REVIEW E, 103, 062611 (2021). (DOI: 10.1103/PhysRevE.103.062611) (abstract)
Full-spectrum thermal analysis in twisted bilayer graphene, WX Liu and YQ Wu and Y Hong and B Hou and JC Zhang and YN Yue, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19166-+ (2021). (DOI: 10.1039/d1cp01715b) (abstract)
Effect of pore shape and porosity on the elastic and fracture properties of nanoporous Mg and Mg17Al12, WJ Zhu and JG Du and G Jiang, COMPUTATIONAL MATERIALS SCIENCE, 197, 110666 (2021). (DOI: 10.1016/j.commatsci.2021.110666) (abstract)
Thermal conductivity of short tungsten disulfide nanotubes: A molecular dynamics study, J Wan and C Tan and Y Rong and L Zhang and HF Cai, JOURNAL OF APPLIED PHYSICS, 129, 235110 (2021). (DOI: 10.1063/5.0054657) (abstract)
On factors defining the mechanical behavior of nanoporous gold, B Zandersons and L Luhrs and Y Li and J Weissmuller, ACTA MATERIALIA, 215, 116979 (2021). (DOI: 10.1016/j.actamat.2021.116979) (abstract)
Fast Surface Dynamics on a Metallic Glass Nanowire, D Chatterjee and A Annamareddy and J Ketkaew and J Schroers and D Morgan and PM Voyles, ACS NANO, 15, 11309-11316 (2021). (DOI: 10.1021/acsnano.1c00500) (abstract)
Towards the ultimate strength of iron: spalling through laser shock, G Righi and CJ Ruestes and CV Stan and SJ Ali and RE Rudd and M Kawasaki and HS Park and MA Meyers, ACTA MATERIALIA, 215, 117072 (2021). (DOI: 10.1016/j.actamat.2021.117072) (abstract)
Interaction between the edge dislocation dipole pair and interfacial misfit dislocation network in Ni-based single crystal superalloys, ZW Zhang and Q Fu and J Wang and R Yang and P Xiao and FJ Ke and CS Lu, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 228, 111128 (2021). (DOI: 10.1016/j.ijsolstr.2021.111128) (abstract)
2D bio-based nanomaterial as a green route to amplify the formation of hydrate phases of cement composites: Atomistic simulations and analytical characterization, Y Chi and B Huang and M Saafi and N Fullwood and C Lambert and E Whale and D Hepworth and JQ Ye, CONSTRUCTION AND BUILDING MATERIALS, 299, 123867 (2021). (DOI: 10.1016/j.conbuildmat.2021.123867) (abstract)
Strain induced crystallization of polymers at and above the crystallization temperature by coarse-grained simulations, H Nagaraj and G Clavier and B Latour and A Dequidt and J Devemy and S Garruchet and F Goujon and N Martzel and R Blaak and E Munch and P Malfreyt, JOURNAL OF CHEMICAL PHYSICS, 154, 234902 (2021). (DOI: 10.1063/5.0050562) (abstract)
Deep learning combined with IAST to screen thermodynamically feasible MOFs for adsorption-based separation of multiple binary mixtures, R Anderson and DA Gomez-Gualdron, JOURNAL OF CHEMICAL PHYSICS, 154, 234102 (2021). (DOI: 10.1063/5.0048736) (abstract)
Initiation mechanisms and kinetics of the combustion of cyclopentane and cyclopentene from ReaxFF molecular dynamics, EB Lindgren and JGS Monteiro and AR dos Santos and FP Fleming and AGH Barbosa, FUEL, 303, 121205 (2021). (DOI: 10.1016/j.fuel.2021.121205) (abstract)
Molecular dynamics simulation of the interface properties of continuous carbon fiber/polyimide composites, YS Yan and JB Xu and HJ Zhu and YX Xu and M Wang and BY Wang and C Yang, APPLIED SURFACE SCIENCE, 563, 150370 (2021). (DOI: 10.1016/j.apsusc.2021.150370) (abstract)
Molecular dynamics simulation and machine learning of mechanical response in non-equiatomic FeCrNiCoMn high-entropy alloy, L Zhang and K Qian and J Huang and M Liu and Y Shibuta, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 13, 2043-2054 (2021). (DOI: 10.1016/j.jmrt.2021.06.021) (abstract)
Healing of nanocracks by collision cascades in nickel, P Chen and A Chesetti and MJ Demkowicz, JOURNAL OF NUCLEAR MATERIALS, 555, 153124 (2021). (DOI: 10.1016/j.jnucmat.2021.153124) (abstract)
CLUMP: A Code Library to generate Universal Multi-sphere Particles, V Angelidakis and S Nadimi and M Otsubo and S Utili, SOFTWAREX, 15, 100735 (2021). (DOI: 10.1016/j.softx.2021.100735) (abstract)
Investigation of the thermal conductivity of tetrabenzo8circulene (TB8C) by molecular dynamics simulation, FS Dias and WS Machado, MOLECULAR SIMULATION, 47, 1002-1009 (2021). (DOI: 10.1080/08927022.2021.1940165) (abstract)
Molecular dynamics study on the deposition of Ni/graphene composite film, Y Rong and L Zhang and HP He, THIN SOLID FILMS, 732, 138778 (2021). (DOI: 10.1016/j.tsf.2021.138778) (abstract)
Evaluation of the thermal conductivity coefficient of the strained concentric multi-walled carbon and boron-nitride nanotubes: A molecular dynamics investigation, H Ghaderi and A Ghasemi and S Rouhi and E Mahdavi, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 134, 114830 (2021). (DOI: 10.1016/j.physe.2021.114830) (abstract)
The impact of pore structure and adsorption behavior on kerogen tortuosity, C Afagwu and S Al-Afnan and S Patil and J Aljaberi and MA Mahmoud and J Li, FUEL, 303 (2021). (DOI: 10.1016/j.fuel.2021.121261) (abstract)
Improvement of the BISON U3Si2 modeling capabilities based on multiscale developments to modeling fission gas behavior, KA Gamble and G Pastore and MWD Cooper and DA Andersson and C Matthews and B Beeler and LK Aagesen and T Barani and D Pizzocri, JOURNAL OF NUCLEAR MATERIALS, 555, 153097 (2021). (DOI: 10.1016/j.jnucmat.2021.153097) (abstract)
Impact of three-body interactions in a ReaxFF force field for Ni and Cr transition metals and their alloys on the prediction of thermal and mechanical properties, YK Shin and YW Gao and D Shin and ACT van Duin, COMPUTATIONAL MATERIALS SCIENCE, 197, 110602 (2021). (DOI: 10.1016/j.commatsci.2021.110602) (abstract)
Effects of Boundary Conditions on Microstructure-Sensitive Fatigue Crystal Plasticity Analysis, KS Stopka and M Yaghoobi and JE Allison and DL McDowell, INTEGRATING MATERIALS AND MANUFACTURING INNOVATION, 10, 393-412 (2021). (DOI: 10.1007/s40192-021-00219-2) (abstract)
Thermoset resin curing simulation using quantum-chemical reaction path calculation and dissipative particle dynamics, Y Kawagoe and G Kikugawa and K Shirasu and T Okabe, SOFT MATTER, 17, 6707-6717 (2021). (DOI: 10.1039/d1sm00600b) (abstract)
Physical Characterization of Triolein and Implications for Its Role in Lipid Droplet Biogenesis, S Kim and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6874-6888 (2021). (DOI: 10.1021/acs.jpcb.1c03559) (abstract)
Control of shear band formation in metallic glasses through introducing nanoscale pores, XQ Lu and L Li and YH Zhang and ZJ Li and SD Feng and LM Wang and RP Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 569, 120994 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120994) (abstract)
Thermal transport in two-dimensional C3N/C2N superlattices: A molecular dynamics approach, L Razzaghi and F Khoeini and A Rajabpour and M Khalkhali, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 177, 121561 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121561) (abstract)
Atomistic computational modeling of temperature effects in fracture toughness and degradation of penta-graphene monolayer, WHS Brandao and AL Aguiar and JM De Sousa, CHEMICAL PHYSICS LETTERS, 778, 138793 (2021). (DOI: 10.1016/j.cplett.2021.138793) (abstract)
Modeling twin boundary structures in body centered cubic transition metals, AHM Faisal and CR Weinberger, COMPUTATIONAL MATERIALS SCIENCE, 197, 110649 (2021). (DOI: 10.1016/j.commatsci.2021.110649) (abstract)
Size-dependent radiation damage mechanisms in nanowires and nanoporous structures, D Vizoso and M Kosmidou and TJ Balk and K Hattar and C Deo and R Dingreville, ACTA MATERIALIA, 215, 117018 (2021). (DOI: 10.1016/j.actamat.2021.117018) (abstract)
Ultrahigh thermal conductivity and strength in direct-gap semiconducting graphene-like BC6N: A first-principles and classical investigation, B Mortazavi, CARBON, 182, 373-383 (2021). (DOI: 10.1016/j.carbon.2021.06.038) (abstract)
Self-assembled graphene oxide-based paper/hollow sphere hybrid with strong bonding strength, Y Zhao and F Wu and YF Zhao and B Jiang and LL Miao and JJ Li and C Sui and HF Tan and C Wang, CARBON, 182, 366-372 (2021). (DOI: 10.1016/j.carbon.2021.06.034) (abstract)
Integrated molecular dynamics and experimental approach to characterize low-free-energy perfluoro-decyl-acrylate (PFDA) coated silicon, A Cardellini and FM Bellussi and E Rossi and L Chiavarini and C Becker and D Cant and P Asinari and M Sebastiani, MATERIALS & DESIGN, 208, 109902 (2021). (DOI: 10.1016/j.matdes.2021.109902) (abstract)
Molecular dynamics studies of lattice defect effects on tritium diffusion in zirconium, R Skelton and XW Zhou and RA Karnesky, JOURNAL OF NUCLEAR MATERIALS, 555, 153099 (2021). (DOI: 10.1016/j.jnucmat.2021.153099) (abstract)
Heavy metal ion separation from industrial wastewater using stacked graphene Membranes: A molecular dynamics simulation study, AK Giri and MNDS Cordeiro, JOURNAL OF MOLECULAR LIQUIDS, 338, 116688 (2021). (DOI: 10.1016/j.molliq.2021.116688) (abstract)
Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid, RM de Souza and TC Lourenco and LJA de Siqueira and M Karttunen and JLF Da Silva and LG Dias, JOURNAL OF MOLECULAR LIQUIDS, 338, 116648 (2021). (DOI: 10.1016/j.molliq.2021.116648) (abstract)
Predicting the fiber orientation in glass fiber reinforced polymers using the moment of inertia and convolutional neural networks, P Bleiziffer and J Hofmann and R Zboray and T Wiege and R Herger, ENGINEERING APPLICATIONS OF ARTIFICIAL INTELLIGENCE, 104, 104351 (2021). (DOI: 10.1016/j.engappai.2021.104351) (abstract)
Continuous phase transition in thermoelectric Zn4Sb3, J Lin and L Ma and Q Liu and K Xie and Y Hu and L Zhang and S Li and M Lu and G Qiao, MATERIALS TODAY ENERGY, 21, 100787 (2021). (DOI: 10.1016/j.mtener.2021.100787) (abstract)
Defect agglomeration induces a reduction in radiation damage resistance of In-rich InxGa1-xN, S Zhang and BW Wang and LM Zhang and N Liu and TS Wang and BH Duan and XG Xu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 245104 (2021). (DOI: 10.1088/1361-6463/abecb5) (abstract)
Effects of particles size on the overall strength of nanocomposites: Molecular Dynamics simulations and theoretical modeling, A Lucchetta and S Brach and D Kondo, MECHANICS RESEARCH COMMUNICATIONS, 114, 103669 (2021). (DOI: 10.1016/j.mechrescom.2021.103669) (abstract)
Integration of boron arsenide cooling substrates into gallium nitride devices, OOS Kang and M Li and H Wu and H Nguyen and T Aoki and YJ Hu, NATURE ELECTRONICS, 4, 416-423 (2021). (DOI: 10.1038/s41928-021-00595-9) (abstract)
Universal Model for Predicting the Thermal Boundary Conductance of a Multilayered-Metal-Dielectric Interface, HT Aller and JA Malen and AJH McGaughey, PHYSICAL REVIEW APPLIED, 15, 064043-I (2021). (DOI: 10.1103/PhysRevApplied.15.064043) (abstract)
Nanoindentation characteristics and recovery capacity of amorphous CuxTa100-x/Cu crystalline nanolaminates, AS Tran, JOURNAL OF NON- CRYSTALLINE SOLIDS, 569, 120996 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120996) (abstract)
Classical molecular dynamics simulations of the deformation of metals under uniaxial monotonic loading: A review, A Kedharnath and R Kapoor and A Sarkar, COMPUTERS & STRUCTURES, 254, 106614 (2021). (DOI: 10.1016/j.compstruc.2021.106614) (abstract)
An automated in-situ polymerisation procedure for multi-functional cyanate ester resins via ring formation, B Demir and I Hamerton, POLYMER, 228, 123938 (2021). (DOI: 10.1016/j.polymer.2021.123938) (abstract)
Hydrocarbon Self-Diffusion and Assessing the Validity of Graham's Law under Nanoporous Confinement in Shales, F Perez and D Devegowda, ENERGY & FUELS, 35, 10512-10518 (2021). (DOI: 10.1021/acs.energyfuels.1c00735) (abstract)
Electronic Structure of Water from Koopmans-Compliant Functionals, JM de Almeida and NL Nguyen and N Colonna and W Chen and CR Miranda and A Pasquarello and N Marzari, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3923-3930 (2021). (DOI: 10.1021/acs.jctc.1c00063) (abstract)
Atomistic-to-meso multi-scale data-driven graph surrogate modeling of dislocation glide, EAB de Moraes and JL Suzuki and M Zayernouri, COMPUTATIONAL MATERIALS SCIENCE, 197, 110569 (2021). (DOI: 10.1016/j.commatsci.2021.110569) (abstract)
Molecular Dynamics Simulations of Vapor-Liquid Interface Properties of n-Heptane/Nitrogen at Subcritical and Transcritical Conditions, S Chakraborty and HW Ge and L Qiao, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6968-6985 (2021). (DOI: 10.1021/acs.jpcb.1c03037) (abstract)
Ultrafast phase transitions in polyamorphic materials triggered by swift heavy ion impacts, H Vazquez and F Djurabekova, PHYSICAL REVIEW MATERIALS, 5, 065603 (2021). (DOI: 10.1103/PhysRevMaterials.5.065603) (abstract)
Vortex states in an acoustic Weyl crystal with a topological lattice defect, Q Wang and Y Ge and HX Sun and HR Xue and D Jia and YJ Guan and SQ Yuan and B Zhang and YD Chong, NATURE COMMUNICATIONS, 12, 3654 (2021). (DOI: 10.1038/s41467-021-23963-7) (abstract)
Molecular dynamics simulations of simplified sodium borosilicate glasses: the effect of composition on structure and dynamics, P Sahu and SM Ali and KT Shenoy and S Mohan and A Arvind and G Sugilal and CP Kaushik, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 14898-14912 (2021). (DOI: 10.1039/d1cp00207d) (abstract)
Effect of Defects on the Interfacial Thermal Conductance between n-Heneicosane in Solid and Liquid Phases and a Graphene Monolayer, TH Zhou and HK Chilukoti and ZH Wu and F Muller-Plathe, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14149-14162 (2021). (DOI: 10.1021/acs.jpcc.1c04676) (abstract)
Boron Nitride Nanotube-Salt-Water Hybrid: Toward Zero-Dimensional Liquid Water and Highly Trapped Immobile Single Anions Inside One- Dimensional Nanostructures, BS Chava and YB Wang and S Das, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14006-14013 (2021). (DOI: 10.1021/acs.jpcc.1c01683) (abstract)
Neat and Aqueous Polyelectrolytes under a Steady-Shear Flow, PA Bonnaud and H Ushiyama and S Tejima and JI Fujita, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6930-6944 (2021). (DOI: 10.1021/acs.jpcb.1c02298) (abstract)
Meso-scale simulation on mechanism of Na+-gated water-conducting nanochannels in zeolite NaA, CL Qiu and SW Deng and X Sun and YJ Gao and ZH Yao and GL Zhuang and SB Wang and JG Wang, JOURNAL OF MEMBRANE SCIENCE, 635, 119462 (2021). (DOI: 10.1016/j.memsci.2021.119462) (abstract)
Atomistic two-, three- and four-body potentials. Spatial and material settings, P Steinmann and A Smith and E Birang and A McBride and A Javili, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 154, 104507 (2021). (DOI: 10.1016/j.jmps.2021.104507) (abstract)
Leveraging teaching on demand: Approaching HPC to undergrads, S Catalan and R Carratala-Saez and S Iserte, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 156, 148-162 (2021). (DOI: 10.1016/j.jpdc.2021.05.015) (abstract)
Detecting bound polymer layers in attractive polymer-nanoparticle hybrids, H Emamy and FW Starr and SK Kumar, NANOSCALE, 13, 12910-12915 (2021). (DOI: 10.1039/d1nr02395k) (abstract)
Predicting shear viscosity of 1,1-diphenylethane at high pressures by molecular dynamics methods, ND Kondratyuk and VV Pisarev, FLUID PHASE EQUILIBRIA, 544, 113100 (2021). (DOI: 10.1016/j.fluid.2021.113100) (abstract)
Correlations between the hierarchical spatial heterogeneity and the mechanical properties of metallic glasses, JQ Song and WQ Zhu and XD Wei, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 204, 106570 (2021). (DOI: 10.1016/j.ijmecsci.2021.106570) (abstract)
Effect of ethanol concentration on methane hydrate decomposition: MD simulation insights, XL Sun and GG Zhou and ZL Liu and JW Zhu and FZ Guo and JQ Chen and WH He and N Wang and G Zhao and GW Lu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 13, 1722-1731 (2021). (DOI: 10.1016/j.jmrt.2021.06.004) (abstract)
First-principles-based high-throughput computation for high entropy alloys with short range order, V Sorkin and S Chen and TL Tan and ZG Yu and M Man and YW Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 882, 160776 (2021). (DOI: 10.1016/j.jallcom.2021.160776) (abstract)
Compositional effects on stacking fault energies in Ni-based alloys using first-principles and atomistic simulations, LB Xu and L Casillas- Trujillo and YF Gao and HX Xu, COMPUTATIONAL MATERIALS SCIENCE, 197, 110618 (2021). (DOI: 10.1016/j.commatsci.2021.110618) (abstract)
Diffusion in doped and undoped amorphous zirconia, MW Owen and MJD Rushton and LJ Evitts and A Claisse and M Puide and WE Lee and SC Middleburgh, JOURNAL OF NUCLEAR MATERIALS, 555, 153108 (2021). (DOI: 10.1016/j.jnucmat.2021.153108) (abstract)
ReaxFF study on combustion mechanism of ethanol/nitromethane, L Song and FQ Zhao and SY Xu and XH Ju and CC Ye, FUEL, 303, 121221 (2021). (DOI: 10.1016/j.fuel.2021.121221) (abstract)
Atomic-level mechanism of spallation microvoid nucleation in medium entropy alloys under shock loading, ZC Xie and Y Chen and HY Wang and LH Dai, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 64, 1360-1370 (2021). (DOI: 10.1007/s11431-021-1814-y) (abstract)
Impact resistance of short carbon fibre-carbon nanotube-polymer matrix hybrid composites: A stochastic multiscale approach, R Ansari and M Ahmadi and S Rouhi, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART L-JOURNAL OF MATERIALS-DESIGN AND APPLICATIONS, 235, 1925-1936 (2021). (DOI: 10.1177/14644207211015267) (abstract)
Effect of Surface Nanopatterning on Slip: The Case of Couette Flow of Long-Chain Polyethylene Melt Flowing Past Gold Surfaces, AP Sgouros and DS Tsagkalakis and DN Theodorou, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6681-6696 (2021). (DOI: 10.1021/acs.jpcb.1c02546) (abstract)
Atomistic and continuum modeling of 3D graphene honeycombs under uniaxial in-plane compression, YQ Chen and FC Meng and XH Bie and PF Ou and J Song, COMPUTATIONAL MATERIALS SCIENCE, 197, 110646 (2021). (DOI: 10.1016/j.commatsci.2021.110646) (abstract)
Binding characteristics of staphylococcal protein A and streptococcal protein G for fragment crystallizable portion of human immunoglobulin G, HG Lee and S Kang and JS Lee, COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 19, 3372-3383 (2021). (DOI: 10.1016/j.csbj.2021.05.048) (abstract)
Solvation shell dynamics explains charge transport characteristics of LIB electrolytes, B Ravikumar and M Mynam and S Repaka and B Rai, JOURNAL OF MOLECULAR LIQUIDS, 338, 116613 (2021). (DOI: 10.1016/j.molliq.2021.116613) (abstract)
Molecular Dynamics Simulation of Thermal Conductivity of Al2O3/PDMS Composites, YZ Du and H Zhang and SL Yuan, ACTA CHIMICA SINICA, 79, 787-793 (2021). (DOI: 10.6023/A21030098) (abstract)
Transition-metal alloy electrocatalysts with active sites modulated by metal-carbide heterophases for efficient oxygen evolution, M Wang and YQ Wang and SS Mao and SH Shen, NANO ENERGY, 88, 106216 (2021). (DOI: 10.1016/j.nanoen.2021.106216) (abstract)
Flexoelectric electricity generation by crumpling graphene, B Javvaji and RR Zhang and XY Zhuang and HS Park, JOURNAL OF APPLIED PHYSICS, 129, 225107 (2021). (DOI: 10.1063/5.0052482) (abstract)
Thermal conductivity and phase change characteristics of hierarchical porous diamond/erythritol composite phase change materials, XX Yan and YH Feng and L Qiu and XN Zhang, ENERGY, 233, 121158 (2021). (DOI: 10.1016/j.energy.2021.121158) (abstract)
Tunable phononic thermal transport in two-dimensional C6CaC6 via guest atom intercalation, S Lu and YL Ouyang and CQ Yu and PF Jiang and J He and J Chen, JOURNAL OF APPLIED PHYSICS, 129, 225106 (2021). (DOI: 10.1063/5.0051259) (abstract)
Anomalously low friction of confined monolayer water with a quadrilateral structure, JCA Li and YB Zhu and J Xia and JC Fan and HA Wu and FC Wang, JOURNAL OF CHEMICAL PHYSICS, 154, 224508 (2021). (DOI: 10.1063/5.0053361) (abstract)
Tuning the solvation of indigo in aqueous deep eutectics, OS Hammond and G Simon and MC Gomes and AAH Padua, JOURNAL OF CHEMICAL PHYSICS, 154, 224502 (2021). (DOI: 10.1063/5.0051069) (abstract)
A discrete interaction model/quantum mechanical method for simulating surface-enhanced Raman spectroscopy in solution, JC Becca and X Chen and L Jensen, JOURNAL OF CHEMICAL PHYSICS, 154, 224705 (2021). (DOI: 10.1063/5.0051256) (abstract)
Influence of randomly distributed vacancy defects on thermal transport in two-dimensional group-III nitrides, Y Karaaslan and JB Haskins and H Yapicioglu and C Sevik, JOURNAL OF APPLIED PHYSICS, 129, 224304 (2021). (DOI: 10.1063/5.0051975) (abstract)
Transport behavior of pressure-driven gas flow in a nanochannel and the variation of thermal accommodation coefficient, SK Prabha and CPA Gafoor and SP Sathian, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 177, 121528 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121528) (abstract)
Chemical short range order strengthening in BCC complex concentrated alloys, E Antillon and C Woodward and SI Rao and B Akdim, ACTA MATERIALIA, 215, 117012 (2021). (DOI: 10.1016/j.actamat.2021.117012) (abstract)
Atomistic simulation of alpha-Fe(100)-lead-bismuth eutectic (LBE) solid-liquid interface, T Zhou and X Gao and ZW Ma and HL Chang and TL Shen and ZG Wang, JOURNAL OF NUCLEAR MATERIALS, 555, 153107 (2021). (DOI: 10.1016/j.jnucmat.2021.153107) (abstract)
Atomistic design of nanocrystalline samples: A Bayesian approach, S Mondal and A Dutta, MATERIALS LETTERS, 300, 130203 (2021). (DOI: 10.1016/j.matlet.2021.130203) (abstract)
Unveiling grain size effect on shock-induced plasticity and its underlying mechanisms in nano-polycrystalline Ta, D Wu and KG Chen and YX Zhu and L Zhao and MS Huang and ZH Li, MECHANICS OF MATERIALS, 160, 103952 (2021). (DOI: 10.1016/j.mechmat.2021.103952) (abstract)
Microstructural evolution and mechanical properties of AlxCoCrFeNi high-entropy alloys under uniaxial tension: A molecular dynamics simulations study, J Jiang and PW Chen and JL Qiu and WF Sun and I Saikov and V Shcherbakov and M Alymov, MATERIALS TODAY COMMUNICATIONS, 28, 102525 (2021). (DOI: 10.1016/j.mtcomm.2021.102525) (abstract)
Atomic scale insights into the rapid crystallization and precipitation behaviors in FeCu binary alloys, HD Xu and HW Bao and Y Li and HZ Bai and F Ma, JOURNAL OF ALLOYS AND COMPOUNDS, 882, 160725 (2021). (DOI: 10.1016/j.jallcom.2021.160725) (abstract)
Efficiency of CNT-based rotation transmission nanosystem in water, JA Shi and PW Wu and X Li and K Cai and YY Zhang, NANOTECHNOLOGY, 32, 245401 (2021). (DOI: 10.1088/1361-6528/abecb7) (abstract)
Extreme-Pressure Imprint Lithography for Heat and Ultraviolet-Free Direct Patterning of Rigid Nanoscale Features, WI Park and TW Park and YJ Choi and S Lee and S Ryu and XG Liang and YS Jung, ACS NANO, 15, 10464-10471 (2021). (DOI: 10.1021/acsnano.1c02896) (abstract)
Computational study of the effect of core-skin structure on the mechanical properties of carbon nanofibers, M He and K Joshi and LV Zhigilei, JOURNAL OF MATERIALS SCIENCE, 56, 14598-14610 (2021). (DOI: 10.1007/s10853-021-06221-5) (abstract)
Molecular Mass Dependence of Interfacial Tension in Complex Coacervation, DJ Audus and S Ali and AM Rumyantsev and YC Ma and JJ De Pablo and VM Prabhu, PHYSICAL REVIEW LETTERS, 126, 237801 (2021). (DOI: 10.1103/PhysRevLett.126.237801) (abstract)
Development of a schwarzite-based moving bed 3D printed water treatment system for nanoplastic remediation, B Gupta and RS Ambekar and RM Tromer and PS Ghosal and R Sinha and A Majumder and P Kumbhakar and PM Ajayan and DS Galvao and AK Gupta and CS Tiwary, RSC ADVANCES, 11, 19788-19796 (2021). (DOI: 10.1039/d1ra03097c) (abstract)
Predicting gas selectivity in organic ionic plastic crystals by free energy calculations, VS Kandagal and JM Pringle and M Forsyth and FF Chen, RSC ADVANCES, 11, 19623-19629 (2021). (DOI: 10.1039/d1ra01844b) (abstract)
Thermodynamic Origin of Differential Excipient-Lysozyme Interactions, J Kalayan and RA Curtis and J Warwicker and RH Henchman, FRONTIERS IN MOLECULAR BIOSCIENCES, 8, 689400 (2021). (DOI: 10.3389/fmolb.2021.689400) (abstract)
Calculation of elastic constants of embedded-atom-model potentials in the NVT ensemble, M Krief and Y Ashkenazy, PHYSICAL REVIEW E, 103, 063307 (2021). (DOI: 10.1103/PhysRevE.103.063307) (abstract)
Stacking fault energy in concentrated alloys, M Shih and JS Miao and M Mills and M Ghazisaeidi, NATURE COMMUNICATIONS, 12, 3590 (2021). (DOI: 10.1038/s41467-021-23860-z) (abstract)
A Molecular View of the Ionic Liquid Catalyst Interface of SCILLs: Coverage-Dependent Adsorption Motifs of C(4)C(1)PyrNTf2 on Pd Single Crystals and Nanoparticles, C Schuschke and L Fromm and J Trag and C Stumm and C Hohner and R Eschenbacher and S Grau and D Zahn and A Gorling and T Bauer and J Libuda, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 13264-13272 (2021). (DOI: 10.1021/acs.jpcc.1c02131) (abstract)
Sulfurized Polyacrylonitrile (SPAN): Changes in Mechanical Properties during Electrochemical Lithiation, SP Beltran and PB Balbuena, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 13185-13194 (2021). (DOI: 10.1021/acs.jpcc.1c02966) (abstract)
On the role of pre-existing defects in influencing hardness in nanoscale indentations - Insights from atomistic simulations, A Chauniyal and G Dehm and R Janisch, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 154, 104511 (2021). (DOI: 10.1016/j.jmps.2021.104511) (abstract)
Unveiling the hydroxyl-dependent viscosity of water in graphene oxide nanochannels via molecular dynamics simulations, CZ Sun and RF Zhou and ZX Zhao and BF Bai, CHEMICAL PHYSICS LETTERS, 778, 138808 (2021). (DOI: 10.1016/j.cplett.2021.138808) (abstract)
A cross-platform, high-performance SPH toolkit for image-based flow simulations on the pore scale of porous media, M Osorno and M Schirwon and N Kijanski and R Sivanesapillai and H Steeb and D Goddeke, COMPUTER PHYSICS COMMUNICATIONS, 267, 108059 (2021). (DOI: 10.1016/j.cpc.2021.108059) (abstract)
Evaluation of the anisotropic grain boundaries and surfaces of alpha-U via molecular dynamics, K Mahbuba and B Beeler and A Jokisaari, JOURNAL OF NUCLEAR MATERIALS, 554, 153072 (2021). (DOI: 10.1016/j.jnucmat.2021.153072) (abstract)
Three-dimensional topological structures and formation processes of dislocations in Au nanowire under tension loading, ZY Hou and C Li and LX Liu and QH Gao and JG Wang and RS Liu and ZA Tian and KJ Dong, COMPUTATIONAL MATERIALS SCIENCE, 197, 110639 (2021). (DOI: 10.1016/j.commatsci.2021.110639) (abstract)
Towards damage resistant Al2O3-SiO2 glasses with structural and chemical heterogeneities through consolidation of glassy nanoparticles, YM Zhang and LP Huang and YF Shi, ACTA MATERIALIA, 215, 117016 (2021). (DOI: 10.1016/j.actamat.2021.117016) (abstract)
Efficient parameterization of intermolecular force fields for molecular dynamics simulations via genetic algorithms, A Bin Faheem and JY Kim and SE Bae and KK Lee, JOURNAL OF MOLECULAR LIQUIDS, 337, 116579 (2021). (DOI: 10.1016/j.molliq.2021.116579) (abstract)
Theoretical prediction on the local structure and transport properties of molten alkali chlorides by deep potentials, WS Liang and GM Lu and JG Yu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 75, 78-85 (2021). (DOI: 10.1016/j.jmst.2020.09.040) (abstract)
Dielectric Profile and Electromelting of a Monolayer of Water Confined in Graphene Slit Pore, J Majumdar and M Moid and C Dasgupta and PK Maiti, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6670-6680 (2021). (DOI: 10.1021/acs.jpcb.1c02266) (abstract)
Effect of growth twins on strength and microstructural evolution of nanocrystalline aluminum, YQ Shi and I Szlufarska, JOURNAL OF MATERIALS SCIENCE, 56, 14587-14597 (2021). (DOI: 10.1007/s10853-021-06220-6) (abstract)
Orientation-Dependent Mechanical Responses and Plastic Deformation Mechanisms of FeMnCoCrNi High-entropy Alloy: A Molecular Dynamics Study, HF Zhang and HL Yan and F Fang and N Jia, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 34, 1511-1526 (2021). (DOI: 10.1007/s40195-021-01260-y) (abstract)
Morphology-induced dielectric enhancement in polymer nanocomposites, B Zhang and X Chen and WC Lu and QM Zhang and J Bernholc, NANOSCALE, 13, 10933-10942 (2021). (DOI: 10.1039/d1nr00165e) (abstract)
Compositionally graded joints between magnetically dissimilar alloys achieved through directed energy deposition, S Firdosy and N Ury and AB Kustas and JD Carroll and P Pathare and Z Casias and D Tung and D Susan and NS Bobbitt and M Chandross and JP Borgonia and VA Ravi and RP Dillon, SCRIPTA MATERIALIA, 202, 114005 (2021). (DOI: 10.1016/j.scriptamat.2021.114005) (abstract)
Structure and thermodynamics of two-dimensional Yukawa liquids, FL Castello and P Tolias, PHYSICAL REVIEW E, 103, 063205 (2021). (DOI: 10.1103/PhysRevE.103.063205) (abstract)
Origin of Rebound Suppression for Dilute Polymer Solution Droplets on Superhydrophobic Substrate, HJ Yan and ZH Wan and FH Qin and DJ Sun, LANGMUIR, 37, 7565-7572 (2021). (DOI: 10.1021/acs.langmuir.1c01061) (abstract)
Optimizing String Method's Reproducibility Using Generalized Solute Tempering Replica Exchange, G Shrivastav and CF Abrams, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6609-6616 (2021). (DOI: 10.1021/acs.jpcb.1c02143) (abstract)
EAPOTs: An integrated empirical interatomic potential optimization platform for single elemental solids, BN Yao and ZR Liu and RF Zhang, COMPUTATIONAL MATERIALS SCIENCE, 197, 110626 (2021). (DOI: 10.1016/j.commatsci.2021.110626) (abstract)
Atomistic study of shock Hugoniot in columnar nanocrystalline copper, JQ Hu and Z Chen, COMPUTATIONAL MATERIALS SCIENCE, 197, 110635 (2021). (DOI: 10.1016/j.commatsci.2021.110635) (abstract)
Investigation of fracture and mechanical properties of monolayer C3N using molecular dynamic simulations, MIR Shishir and MSR Elapolu and A Tabarraei, MECHANICS OF MATERIALS, 160, 103895 (2021). (DOI: 10.1016/j.mechmat.2021.103895) (abstract)
Phase Diagram of a Deep Potential Water Model, LF Zhang and H Wang and R Car and E Weinan, PHYSICAL REVIEW LETTERS, 126, 236001 (2021). (DOI: 10.1103/PhysRevLett.126.236001) (abstract)
DFT study of silicene on metal (Al, Ag, Au) substrates of various thicknesses, AY Galashev and AS Vorob'ev, PHYSICS LETTERS A, 408, 127487 (2021). (DOI: 10.1016/j.physleta.2021.127487) (abstract)
A New Parameterization of an All-Atom Force Field for Cellulose, E Charvati and LC Zhao and L Wu and H Sun, JOM, 73, 2335-2346 (2021). (DOI: 10.1007/s11837-021-04732-9) (abstract)
Insights from modeling into structure, entanglements, and dynamics in attractive polymer nanocomposites, A Moghimikheirabadi and M Kroger and AV Karatrantos, SOFT MATTER, 17, 6362-6373 (2021). (DOI: 10.1039/d1sm00683e) (abstract)
Strain and defect engineering of graphene for hydrogen storage via atomistic modelling, D Kag and N Luhadiya and ND Patil and SI Kundalwal, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 22599-22610 (2021). (DOI: 10.1016/j.ijhydene.2021.04.098) (abstract)
Molecular dynamics simulation on mechanisms of plastic anisotropy in nanotwinned polycrystalline copper with {111} texture during tensile deformation, YQ Zhang and SY Jiang, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 31, 1381-1396 (2021). (DOI: 10.1016/S1003-6326(21)65584-X) (abstract)
Understanding porosity and temperature induced variabilities in interface, mechanical characteristics and thermal conductivity of borophene membranes, VT Pham and TH Fang, SCIENTIFIC REPORTS, 11, 12123 (2021). (DOI: 10.1038/s41598-021-91705-2) (abstract)
Local Structures of Soft Carbon and Electrochemical Performance of Potassium-Ion Batteries, MY Ou and YP Zhang and YC Zhu and CY Fan and SX Sun and JT Feng and XP Sun and P Wei and J Xu and J Peng and XY Wu and G Jiang and Q Li and C Fang and JT Han, ACS APPLIED MATERIALS & INTERFACES, 13, 28261-28269 (2021). (DOI: 10.1021/acsami.1c06303) (abstract)
Atomic-Level Structural Engineering of Graphene on a Mesoscopic Scale, A Trentino and J Madsen and A Mittelberger and C Mangler and T Susi and K Mustonen and J Kotakoski, NANO LETTERS, 21, 5179-5185 (2021). (DOI: 10.1021/acs.nanolett.1c01214) (abstract)
Chain and Segmental Dynamics in Polymer-Nanoparticle Composites with High Nanoparticle Loading, EY Lin and AL Frischknecht and RA Riggleman, MACROMOLECULES, 54, 5335-5343 (2021). (DOI: 10.1021/acs.macromol.1c00206) (abstract)
Titanium Carbide MXene for Water Desalination: A Molecular Dynamics Study, K Meidani and ZL Cao and AB Farimani, ACS APPLIED NANO MATERIALS, 4, 6145-6151 (2021). (DOI: 10.1021/acsanm.1c00944) (abstract)
PVT relation of the main products of 1,3,5-triamino-2,4,6-trinitrobenzene explosive reactions through a molecular dynamics approach, XY Huo and LL Song and YJ Xie and L Zhang and ML Yang, CHEMICAL PHYSICS, 549, 111265 (2021). (DOI: 10.1016/j.chemphys.2021.111265) (abstract)
Temperature-dependent model of helium bubble expansion and bursting in tungsten, BF Lee and KD Hammond, JOURNAL OF NUCLEAR MATERIALS, 554, 153101 (2021). (DOI: 10.1016/j.jnucmat.2021.153101) (abstract)
Molecular dynamics simulations of nanoscale boiling on mesh-covered surfaces, S Ahmad and W Deng and HQ Liu and SA Khan and JT Chen and JY Zhao, APPLIED THERMAL ENGINEERING, 195, 117183 (2021). (DOI: 10.1016/j.applthermaleng.2021.117183) (abstract)
Molecular dynamics simulation of crystal structure and heat capacity in perovskite-type molybdates SrMoO3 and BaMoO3, S Wang and M Mohammadi and I Dirba and K Hofmann and B Albert and L Alff and P Komissinskiy and L Molina-Luna, COMPUTATIONAL MATERIALS SCIENCE, 197, 110609 (2021). (DOI: 10.1016/j.commatsci.2021.110609) (abstract)
Nucleation of twinning dislocation loops in fcc metals, S Kumari and A Dutta, MECHANICS OF MATERIALS, 160, 103934 (2021). (DOI: 10.1016/j.mechmat.2021.103934) (abstract)
Atomic perspectives revealing the evolution behavior of aluminum nanoparticles in energetic materials, Y Zhao and Z Mei and FQ Zhao and SY Xu and XH Ju, APPLIED SURFACE SCIENCE, 563, 150296 (2021). (DOI: 10.1016/j.apsusc.2021.150296) (abstract)
Effect of tool rake angle on the material removal mechanism transition of single-crystal silicon: a molecular dynamics study, CL Liu and JN Chu and JG Zhang and JJ Zhang and X Chen and JF Xiao and JF Xu, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 115, 3631-3644 (2021). (DOI: 10.1007/s00170-021-07391-x) (abstract)
Superelasticity and shape memory effect in zirconia nanoparticles, N Zhang and MA Zaeem, EXTREME MECHANICS LETTERS, 46, 101301 (2021). (DOI: 10.1016/j.eml.2021.101301) (abstract)
Thermal transfer in amorphous superionic Li2S, YG Zhou and S Volz, PHYSICAL REVIEW B, 103, 224204 (2021). (DOI: 10.1103/PhysRevB.103.224204) (abstract)
Role of Hydrogen in the Electronic Properties of a-Si:H/c-Si Heterostructures, RV Meidanshahi and D Vasileska and SM Goodnick, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 13050-13058 (2021). (DOI: 10.1021/acs.jpcc.1c03173) (abstract)
Effect of Phase Transition on the Thermal Transport in Isoreticular DUT Materials, PH Ying and J Zhang and Z Zhong, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 12991-13001 (2021). (DOI: 10.1021/acs.jpcc.1c02767) (abstract)
Contact strength and deformation of straining free-standing borophene, TBT Tran and TH Fang and VT Nguyen and VT Pham, COMPUTATIONAL MATERIALS SCIENCE, 197, 110624 (2021). (DOI: 10.1016/j.commatsci.2021.110624) (abstract)
The effect of initial densification on the spallation damage of silica glass induced by planar impact, ZQ Hu and JL Shao and YF Xie and Y Mei, MECHANICS OF MATERIALS, 160, 103931 (2021). (DOI: 10.1016/j.mechmat.2021.103931) (abstract)
PLC gamma 1 promotes phase separation of T cell signaling components, LH Zeng and I Palaia and A Saric and XL Su, JOURNAL OF CELL BIOLOGY, 220, e202009154 (2021). (DOI: 10.1083/jcb.202009154) (abstract)
Engineered nanoparticle network models for autonomous computing, XF Wei and Y Zhao and Y Zhuang and R Hernandez, JOURNAL OF CHEMICAL PHYSICS, 154, 214702 (2021). (DOI: 10.1063/5.0048898) (abstract)
Magnetism in curved geometries, R Streubel and EY Tsymbal and P Fischer, JOURNAL OF APPLIED PHYSICS, 129, 210902 (2021). (DOI: 10.1063/5.0054025) (abstract)
Fluctuation-dissipation relations far from equilibrium: a case study, G Jung and F Schmid, SOFT MATTER, 17, 6413-6425 (2021). (DOI: 10.1039/d1sm00521a) (abstract)
New developments in the GDIS simulation package: Integration of VASP and USPEX, HO Valencia and BS Wang and G Frapper and AL Rohl, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 1602-1626 (2021). (DOI: 10.1002/jcc.26697) (abstract)
Colossal barocaloric effects in the complex hydride Li2B12H12, K Sau and T Ikeshoji and S Takagi and SI Orimo and D Errandonea and DW Chu and C Cazorla, SCIENTIFIC REPORTS, 11, 11915 (2021). (DOI: 10.1038/s41598-021-91123-4) (abstract)
Composition and Configuration Dependence of Glass-Transition Temperature in Binary Copolymers and Blends of Polyhydroxyalkanoate Biopolymers, KK Bejagam and CN Iverson and BL Marrone and G Pilania, MACROMOLECULES, 54, 5618-5628 (2021). (DOI: 10.1021/acs.macromol.1c00135) (abstract)
Molecular dynamics simulations of ultrafast radiation induced melting at metal-semiconductor interfaces, A Ravichandran and M Mehta and AA Woodworth and JW Lawson, JOURNAL OF APPLIED PHYSICS, 129, 215304 (2021). (DOI: 10.1063/5.0045766) (abstract)
Heterogeneous assembly of water from the vapor phase-Physical experiments and simulations with binding trifunctional organosilanes at the vapor/solid interface, DII Senadheera and NMK Kuruppu Arachchige and V Subasinghege Don and R Kumar and JC Garno, JOURNAL OF CHEMICAL PHYSICS, 154, 214705 (2021). (DOI: 10.1063/5.0046210) (abstract)
Simulations of hydrogen outgassing from a carbon fiber electrode, SN Sami and R Islam and R Khare and RP Joshi, JOURNAL OF APPLIED PHYSICS, 129, 213303 (2021). (DOI: 10.1063/5.0054440) (abstract)
Effect of temperature on concentrated electrolytes for advanced lithium ion batteries, M Mynam and S Kumari and B Ravikumar and B Rai, JOURNAL OF CHEMICAL PHYSICS, 154, 214503 (2021). (DOI: 10.1063/5.0049259) (abstract)
Vapor-liquid equilibrium of water with the MB-pol many-body potential, MC Muniz and TE Gartner and M Riera and C Knight and S Yue and F Paesani and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 154, 211103 (2021). (DOI: 10.1063/5.0050068) (abstract)
Evaluating the roles of temperature-dependent eigenvectors in predicting phonon transport properties of anharmonic crystals using normal mode analysis methods, JX He and J Liu, JOURNAL OF APPLIED PHYSICS, 129, 215102 (2021). (DOI: 10.1063/5.0053287) (abstract)
Manifestations of metastable criticality in the long-range structure of model water glasses, TE Gartner and S Torquato and R Car and PG Debenedetti, NATURE COMMUNICATIONS, 12, 3398 (2021). (DOI: 10.1038/s41467-021-23639-2) (abstract)
Sub-nanometer confinement enables facile condensation of gas electrolyte for low-temperature batteries, GR Cai and YJ Yin and DW Xia and AA Chen and J Holoubek and J Scharf and YYC Yang and KH Koh and MQ Li and DM Davies and M Mayer and TH Han and YS Meng and TA Pascal and Z Chen, NATURE COMMUNICATIONS, 12, 3395 (2021). (DOI: 10.1038/s41467-021-23603-0) (abstract)
Atomic insights on intermixing of nanoscale nitride multilayer triggered by nanoindentation, Z Chen and YH Zheng and L Lofler and M Bartosik and GK Nayak and O Renk and D Holec and PH Mayrhofer and ZL Zhang, ACTA MATERIALIA, 214, 117004 (2021). (DOI: 10.1016/j.actamat.2021.117004) (abstract)
Bridging microstructure and crystallography with the micromechanics of cleavage fracture in a lamellar pearlitic steel, RK Barik and A Ghosh and MB Sk and S Biswal and A Dutta and D Chakrabarti, ACTA MATERIALIA, 214, 116988 (2021). (DOI: 10.1016/j.actamat.2021.116988) (abstract)
Slip length of branched hydrocarbon oils confined between iron surfaces, S Mehrnia and PF Pelz, JOURNAL OF MOLECULAR LIQUIDS, 336, 116589 (2021). (DOI: 10.1016/j.molliq.2021.116589) (abstract)
Portable Node-Level Parallelism for the PGAS Model, P Jungblut and K Furlinger, INTERNATIONAL JOURNAL OF PARALLEL PROGRAMMING, 49, 867-885 (2021). (DOI: 10.1007/s10766-021-00718-x) (abstract)
Tuning the release rate of volatile molecules by pore surface engineering in metal-organic frameworks, HW Chen and HQ Chen and B Zhang and LM Jiang and YQ Shen and EG Fu and D Zhao and ZX Zhou, CHINESE CHEMICAL LETTERS, 32, 1988-1992 (2021). (DOI: 10.1016/j.cclet.2020.10.035) (abstract)
Phonon scattering in the complex strain field of a dislocation in PbTe, YD Sun and YG Zhou and R Gurunathan and JY Zhang and M Hu and W Liu and B Xu and GJ Snyder, JOURNAL OF MATERIALS CHEMISTRY C, 9, 8506-+ (2021). (DOI: 10.1039/d1tc00902h) (abstract)
Thermal conductivity of Si/Ge superlattices containing tilted interface, YG Liu and GL Ren and JS Hao and JW Zhang and XQ Xue, ACTA PHYSICA SINICA, 70, 113101 (2021). (DOI: 10.7498/aps.70.20201807) (abstract)
Effect of Al doping on the early-stage oxidation of Ni-Al alloys: A ReaxFF molecular dynamics study, L Chen and HB Luo and ZC Li and AX Sha, APPLIED SURFACE SCIENCE, 563, 150097 (2021). (DOI: 10.1016/j.apsusc.2021.150097) (abstract)
Orientation-dependent mechanical response of graphene/BN hybrid nanostructures, L Patra and G Mallick and G Sachdeva and C Shock and R Pandey, NANOTECHNOLOGY, 32, 235703 (2021). (DOI: 10.1088/1361-6528/abe671) (abstract)
Thermo-osmotic pressure and resistance to mass transport in a vapor-gap membrane, MT Rauter and SK Schnell and B Hafskjold and S Kjelstrup, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 12988-13000 (2021). (DOI: 10.1039/d0cp06556k) (abstract)
Effect of interface structure on dislocation glide behavior in nanolaminates, WR Jian and YQ Su and SZ Xu and WS Ji and IJ Beyerlein, JOURNAL OF MATERIALS RESEARCH, 36, 2802-2815 (2021). (DOI: 10.1557/s43578-021-00261-y) (abstract)
Coarse-Grained Modeling of Coronavirus Spike Proteins and ACE2 Receptors, T Leong and C Voleti and ZL Peng, FRONTIERS IN PHYSICS, 9, 680983 (2021). (DOI: 10.3389/fphy.2021.680983) (abstract)
Relating the structure and dynamics of ionic liquids under shear by means of reverse non-equilibrium molecular dynamics simulations, K Bernardino and MCC Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 13984-13995 (2021). (DOI: 10.1039/d1cp01205c) (abstract)
Interaction between dislocation and vacancies in magnesium oxide: Insights from atomistic simulations and elasticity theory, ML Dos Reis and P Carrez and P Cordier, PHYSICAL REVIEW MATERIALS, 5, 063602 (2021). (DOI: 10.1103/PhysRevMaterials.5.063602) (abstract)
Origins of size effects in initially dislocation-free single-crystal silver micro- and nanocubes, C Griesbach and SJ Jeon and DF Rojas and M Ponga and S Yazdi and S Pathak and N Mara and EL Thomas and R Thevamaran, ACTA MATERIALIA, 214, 117020 (2021). (DOI: 10.1016/j.actamat.2021.117020) (abstract)
Structure and Dynamics of Star Polymer Films from Coarse-Grained Molecular Simulations, WG Zhang and JF Douglas and A Chremos and FW Starr, MACROMOLECULES, 54, 5344-5353 (2021). (DOI: 10.1021/acs.macromol.1c00504) (abstract)
Role of wall-fluid interaction and rough morphology in heat and momentum exchange in nanochannel, ST Yao and JS Wang and XL Liu, APPLIED ENERGY, 298, 117183 (2021). (DOI: 10.1016/j.apenergy.2021.117183) (abstract)
Effects of nanoconfinement and surface charge on iron adsorption on mesoporous silica, JA Greathouse and TJ Duncan and AG Ilgen and JA Harvey and LJ Criscenti and AW Knight, ENVIRONMENTAL SCIENCE-NANO, 8, 1992-2005 (2021). (DOI: 10.1039/d1en00066g) (abstract)
Interfacial heat transfer behavior of graphene-based filler and calcium-silicate-hydrate in cement composites, Y Yang and J Cao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 176, 121165 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121165) (abstract)
Machine-learning interatomic potentials for materials science, Y Mishin, ACTA MATERIALIA, 214, 116980 (2021). (DOI: 10.1016/j.actamat.2021.116980) (abstract)
Parallel accelerated Stokesian dynamics with Brownian motion, GY Ouaknin and Y Su and RN Zia, JOURNAL OF COMPUTATIONAL PHYSICS, 442, 110447 (2021). (DOI: 10.1016/j.jcp.2021.110447) (abstract)
Stability of vacancy and interstitial dislocation loops in alpha- zirconium: atomistic calculations and continuum modelling, C Dai and C Varvenne and P Saidi and ZW Yao and MR Daymond and LK Beland, JOURNAL OF NUCLEAR MATERIALS, 554, 153059 (2021). (DOI: 10.1016/j.jnucmat.2021.153059) (abstract)
Optimizing thermal transport in graphene nanoribbon based on phonon resonance hybridization, X Wan and DK Ma and DK Pan and LN Yang and N Yang, MATERIALS TODAY PHYSICS, 20, 100445 (2021). (DOI: 10.1016/j.mtphys.2021.100445) (abstract)
Macroscale Superlubricity on Engineering Steel in the Presence of Black Phosphorus, GB Tang and ZB Wu and FH Su and HD Wang and X Xu and Q Li and GZ Ma and PK Chu, NANO LETTERS, 21, 5308-5315 (2021). (DOI: 10.1021/acs.nanolett.1c01437) (abstract)
Molecular understanding of ion rejection in the freezing of aqueous solutions, S Luo and YK Jin and R Tao and HY Li and C Li and J Wang and ZG Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 13292-13299 (2021). (DOI: 10.1039/d1cp01733k) (abstract)
Strong fatigue-resistant nanofibrous hydrogels inspired by lobster underbelly, JH Ni and ST Lin and Z Qin and D Veysset and XY Liu and YC Sun and AJ Hsieh and R Radovitzky and KA Nelson and XH Zhao, MATTER, 4, 1919-1934 (2021). (DOI: 10.1016/j.matt.2021.03.023) (abstract)
Effects of oxygen on local atomic order and diffusion properties in Al- Ni glass-forming liquids, JC Zhang and XY Wang and M Li, JOURNAL OF ALLOYS AND COMPOUNDS, 881, 160521 (2021). (DOI: 10.1016/j.jallcom.2021.160521) (abstract)
Designing graphene origami structures with a giant isotropic negative coefficient of thermal expansion, DT Ho and U Schwingenschlogl, EXTREME MECHANICS LETTERS, 47, 101357 (2021). (DOI: 10.1016/j.eml.2021.101357) (abstract)
Nanoscale friction characteristics of hydrated montmorillonites using molecular dynamics, PC Wei and LL Zhang and YY Zheng and QF Diao and DY Zhuang and ZY Yin, APPLIED CLAY SCIENCE, 210, 106155 (2021). (DOI: 10.1016/j.clay.2021.106155) (abstract)
Temperature-dependent anharmonic effects on shear deformability of Bi2Te3 semiconductor, B Huang and GD Li and B Duan and PC Zhai and WA Goddard, SCRIPTA MATERIALIA, 202, 114016 (2021). (DOI: 10.1016/j.scriptamat.2021.114016) (abstract)
Accelerated mapping of electronic density of states patterns of metallic nanoparticles via machine-learning, K Bang and BC Yeo and D Kim and SS Han and HM Lee, SCIENTIFIC REPORTS, 11, 11604 (2021). (DOI: 10.1038/s41598-021-91068-8) (abstract)
Memory Access Optimization of Molecular Dynamics Simulation Software Crystal-MD on Sunway TaihuLight, JJ Li and J Lin and PP Du and K Zhang and J Wu, TSINGHUA SCIENCE AND TECHNOLOGY, 26, 296-308 (2021). (DOI: 10.26599/TST.2019.9010074) (abstract)
Physical description of the monoclinic phase of zirconia based on the bond-order characteristic of the Tersoff potential, RS Zhang and JD He and BS Wang and JW Jiang, FRONTIERS OF PHYSICS, 16, 33505 (2021). (DOI: 10.1007/s11467-020-1044-7) (abstract)
Study of Nanoscale Wear of SiC/Al Nanocomposites Using Molecular Dynamics Simulations, ZH Yin and PZ Zhu and BZ Li, TRIBOLOGY LETTERS, 69, 38 (2021). (DOI: 10.1007/s11249-021-01414-0) (abstract)
Stress Relaxation of Comb Polymer Melts, S Wijesinghe and D Perahia and T Ge and KM Salerno and GS Grest, TRIBOLOGY LETTERS, 69, 59 (2021). (DOI: 10.1007/s11249-021-01432-y) (abstract)
Defect, temperature, and strain effects on lattice heat conductivity of egg-tray graphene, ZH Sun and J Zhang and HX Wang and GS Pan and TH Wang and L Xie and Q Peng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 045003 (2021). (DOI: 10.1088/1361-651X/abebcc) (abstract)
Thermal Resistance for Au-Water and Ag-Water Interfaces: Molecular Dynamics Simulations, MM Aksoy and M AlHosani and Y Bayazitoglu, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 42, 87 (2021). (DOI: 10.1007/s10765-021-02840-x) (abstract)
Effect of Compatibilizers on the Structure and Dynamics at Polymer Blend Interfaces, S Saha and D Xu and D Gersappe, TRIBOLOGY LETTERS, 69, 61 (2021). (DOI: 10.1007/s11249-021-01435-9) (abstract)
Microstructural characterization and tribological behavior analysis on triethanolamine functionalized reduced graphene oxide, CL Wang and JL Sun and P Wu and CL Ge and WX Meng, SURFACE TOPOGRAPHY-METROLOGY AND PROPERTIES, 9, 025023 (2021). (DOI: 10.1088/2051-672X/abfc60) (abstract)
Time-Dependent Electrical Contact Resistance at the Nanoscale, MR Vazirisereshk and SA Sumaiya and RM Chen and MZ Baykara and A Martini, TRIBOLOGY LETTERS, 69, 50 (2021). (DOI: 10.1007/s11249-021-01420-2) (abstract)
Molecular Dynamics Examination of Sliding History-Dependent Adhesion in Si-Si Nanocontacts: Connecting Friction, Wear, Bond Formation, and Interfacial Adhesion, JD Schall and ZB Milne and RW Carpick and JA Harrison, TRIBOLOGY LETTERS, 69, 52 (2021). (DOI: 10.1007/s11249-021-01431-z) (abstract)
Ultrastrong pure aluminum structure with gradient nanocrystals via selective pulsed laser melting: Computation framework and experiments, DD Branco and LS de Vasconcelos and LC An and KJ Zhao and GJ Cheng, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 151, 104391 (2021). (DOI: 10.1016/j.jmps.2021.104391) (abstract)
Rapid 3D nanoscale coherent imaging via physics-aware deep learning, HR Chan and YSG Nashed and S Kandel and SO Hruszkewycz and SKRS Sankaranarayanan and RJ Harder and MJ Cherukara, APPLIED PHYSICS REVIEWS, 8, 021407 (2021). (DOI: 10.1063/5.0031486) (abstract)
Lattice relaxation, mirror symmetry and magnetic field effects on ultraflat bands in twisted trilayer graphene, ZW Wu and Z Zhan and SJ Yuan, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 64, 267811 (2021). (DOI: 10.1007/s11433-020-1690-4) (abstract)
A multiscale volume of fluid method with self-consistent boundary conditions derived from molecular dynamics, HY Liu and J Zhang and P Capobianchi and MK Borg and YH Zhang and DS Wen, PHYSICS OF FLUIDS, 33, 062004 (2021). (DOI: 10.1063/5.0053347) (abstract)
Effects of dissimilar molecular interface and ion-concentration on wetting characteristics of nanodroplets, M Masuduzzaman and B Kim, MICROFLUIDICS AND NANOFLUIDICS, 25, 54 (2021). (DOI: 10.1007/s10404-021-02455-6) (abstract)
The MLIP package: moment tensor potentials with MPI and active learning, IS Novikov and K Gubaev and EV Podryabinkin and AV Shapeev, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 025002 (2021). (DOI: 10.1088/2632-2153/abc9fe) (abstract)
Event-Chain Monte Carlo: Foundations, Applications, and Prospects, W Krauth, FRONTIERS IN PHYSICS, 9, 663457 (2021). (DOI: 10.3389/fphy.2021.663457) (abstract)
Clogging phenomena in a system of asymmetric dumbbells, AVK Reddy and KA Reddy and I Zuriguel and H Katsuragi, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2021, 063201 (2021). (DOI: 10.1088/1742-5468/abffd3) (abstract)
Free Transverse Vibration of Nickel Coated Carbon Nanotubes, MG Gunay, INTERNATIONAL JOURNAL OF STRUCTURAL STABILITY AND DYNAMICS, 21, 2150085 (2021). (DOI: 10.1142/S0219455421500851) (abstract)
Direct correlation of oxygen adsorption on platinum-electrolyte interfaces with the activity in the oxygen reduction reaction, SY Wang and EB Zhu and Y Huang and H Heinz, SCIENCE ADVANCES, 7, eabb1435 (2021). (DOI: 10.1126/sciadv.abb1435) (abstract)
Ultrahigh specific strength in a magnesium alloy strengthened by spinodal decomposition, TZ Xin and YH Zhao and R Mahjoub and JX Jiang and A Yadav and K Nomoto and RM Niu and S Tang and F Ji and Z Quadir and D Miskovic and J Daniels and WQ Xu and XZ Liao and LQ Chen and K Hagihara and XY Li and S Ringer and M Ferry, SCIENCE ADVANCES, 7, eabf3039 (2021). (DOI: 10.1126/sciadv.abf3039) (abstract)
Live imaging of chromatin distribution reveals novel principles of nuclear architecture and chromatin compartmentalization, D Amiad-Pavlov and D Lorber and G Bajpai and A Reuveny and F Roncato and R Alon and S Safran and T Volk, SCIENCE ADVANCES, 7, eabf6251 (2021). (DOI: 10.1126/sciadv.abf6251) (abstract)
Droplet evaporation and phase transition modes in supercritical environment by molecular dynamic simulation, ZY Wang and L Zhou and GQ Shu and HQ Wei, PHYSICS OF FLUIDS, 33, 062001 (2021). (DOI: 10.1063/5.0053328) (abstract)
Influence of theta ' Phase Cutting on Precipitate Hardening of Al-Cu Alloy during Prolonged Plastic Deformation: Molecular Dynamics and Continuum Modeling, VS Krasnikov and AE Mayer and VV Pogorelko and MR Gazizov, APPLIED SCIENCES-BASEL, 11, 4906 (2021). (DOI: 10.3390/app11114906) (abstract)
Influence of Substitutional Defects in ZIF-8 Membranes on Reverse Osmosis Desalination: A Molecular Dynamics Study, TZX Hong and LM You and M Dahanayaka and AWK Law and K Zhou, MOLECULES, 26, 3392 (2021). (DOI: 10.3390/molecules26113392) (abstract)
Molecular Dynamics Study of the Nanoindentation Behavior of Cu64Zr36/Cu Amorphous/Crystalline Nanolaminate Composites, WP Wu and D Sopu and J Eckert, MATERIALS, 14, 2756 (2021). (DOI: 10.3390/ma14112756) (abstract)
Machine Learning Based Methodology to Predict Point Defect Energies in Multi-Principal Element Alloys, A Manzoor and G Arora and B Jerome and N Linton and B Norman and DS Aidhy, FRONTIERS IN MATERIALS, 8, 673574 (2021). (DOI: 10.3389/fmats.2021.673574) (abstract)
The Strength and Delamination of Graphene/Cu Composites with Different Cu Thicknesses, SM Kim and WR Park and OH Kwon, MATERIALS, 14, 2983 (2021). (DOI: 10.3390/ma14112983) (abstract)
PyXtal_FF: a python library for automated force field generation, H Yanxon and D Zagaceta and B Tang and DS Matteson and Q Zhu, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 027001 (2021). (DOI: 10.1088/2632-2153/abc940) (abstract)
An Atomistic View of the Lithiation/Delithiation Behavior of Carbon Nanotube-Confined Sulfur Cathode for Lithium-Sulfur Batteries, K Banlusan and N Sukolkit, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 168, 060531 (2021). (DOI: 10.1149/1945-7111/ac0999) (abstract)
Measuring transferability issues in machine-learning force fields: the example of gold-iron interactions with linearized potentials, M Benoit and J Amodeo and S Combettes and I Khaled and A Roux and J Lam, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 025003 (2021). (DOI: 10.1088/2632-2153/abc9fd) (abstract)
Exploring the most stable aptamer/target molecule complex by the stochastic tunnelling-basin hopping-discrete molecular dynamics method, CH Su and HL Chen and SP Ju and TD You and YS Lin and TF Tseng, SCIENTIFIC REPORTS, 11, 11406 (2021). (DOI: 10.1038/s41598-021-90907-y) (abstract)
Computational Study on Surface Bonding Based on Nanocone Arrays, XH Song and SL Wu and R Zhang, NANOMATERIALS, 11, 1369 (2021). (DOI: 10.3390/nano11061369) (abstract)
Percolated Network of Mixed Nanoparticles with Different Sizes in Polymer Nanocomposites: A Coarse-Grained Molecular Dynamics Simulation, XY Zhao and Y Nie and HX Li and HY Wu and YY Gao and LQ Zhang, MATERIALS, 14, 3301 (2021). (DOI: 10.3390/ma14123301) (abstract)
Multiscale Modeling of Epoxy-Based Nanocomposites Reinforced with Functionalized and Non-Functionalized Graphene Nanoplatelets, H Al Mahmud and MS Radue and S Chinkanjanarot and GM Odegard, POLYMERS, 13, 1958 (2021). (DOI: 10.3390/polym13121958) (abstract)
Traction-separation laws of graphene grain boundaries, MIR Shishir and A Tabarraei, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 14284-14295 (2021). (DOI: 10.1039/d1cp01569a) (abstract)
Twisting of a Pristine alpha-Fe Nanowire: From Wild Dislocation Avalanches to Mild Local Amorphization, Y Yang and XD Ding and J Sun and EKH Salje, NANOMATERIALS, 11, 1602 (2021). (DOI: 10.3390/nano11061602) (abstract)
Prediction on Mechanical Properties of Non-Equiatomic High-Entropy Alloy by Atomistic Simulation and Machine Learning, L Zhang and K Qian and BW Schuller and Y Shibuta, METALS, 11, 922 (2021). (DOI: 10.3390/met11060922) (abstract)
The Structure of Gd3+-Doped Li2O and K2O Containing Aluminosilicate Glasses from Molecular Dynamics Simulations, M Zekri and A Herrmann and A Erlebach and K Damak and C Russel and M Sierka and R Maalej, MATERIALS, 14, 3265 (2021). (DOI: 10.3390/ma14123265) (abstract)
Extracting Local Symmetry of Mono-Atomic Systems from Extended X-ray Absorption Fine Structure Using Deep Neural Networks, F Iesari and H Setoyama and T Okajima, SYMMETRY-BASEL, 13, 1070 (2021). (DOI: 10.3390/sym13061070) (abstract)
Modelling and Simulation of the Drug Release from a Solid Dosage Form in the Human Ascending Colon: The Influence of Different Motility Patterns and Fluid Viscosities, M Schutt and K Stamatopoulos and HK Batchelor and MJH Simmons and A Alexiadis, PHARMACEUTICS, 13, 859 (2021). (DOI: 10.3390/pharmaceutics13060859) (abstract)
Surface Heterostructure of Aluminum with Carbon Nanotubes Obtained by Laser-Oriented Deposition, N Kamanina and K Borodianskiy and D Kvashnin, COATINGS, 11, 674 (2021). (DOI: 10.3390/coatings11060674) (abstract)
Predicted Operando Polymerization at Lithium Anode via Boron Insertion, Y Liu and PP Yu and QT Sun and Y Wu and M Xie and H Yang and T Cheng and WA Goddard, ACS ENERGY LETTERS, 6, 2320-2327 (2021). (DOI: 10.1021/acsenergylett.1c00907) (abstract)
High-strength nanocrystalline intermetallics with room temperature deformability enabled by nanometer thick grain boundaries, RZ Su and D Neffati and J Cho and ZX Shang and YF Zhang and J Ding and Q Li and SC Xue and HY Wang and Y Kulkarni and XH Zhang, SCIENCE ADVANCES, 7, eabc8288 (2021). (DOI: 10.1126/sciadv.abc8288) (abstract)
Observation of second sound in a rapidly varying temperature field in Ge, A Beardo and M Lopez-Suarez and LA Perez and L Sendra and MI Alonso and C Melis and J Bafaluy and J Camacho and L Colombo and R Rurali and FX Alvarez and JS Reparaz, SCIENCE ADVANCES, 7, eabg4677 (2021). (DOI: 10.1126/sciadv.abg4677) (abstract)
Nuclear dynamics of singlet exciton fission in pentacene single crystals, H Seiler and M Krynski and D Zahn and S Hammer and YW Windsor and T Vasileiadis and J Pflaum and R Ernstorfer and M Rossi and H Schwoerer, SCIENCE ADVANCES, 7, eabg0869 (2021). (DOI: 10.1126/sciadv.abg0869) (abstract)
Thermal conductivity of amorphous polymers and its dependence on molecular weight, A Kiessling and DN Simavilla and GG Vogiatzis and DC Venerus, POLYMER, 228, 123881 (2021). (DOI: 10.1016/j.polymer.2021.123881) (abstract)
Evaluation of Force Fields for Molecular Dynamics Simulations of Platinum in Bulk and Nanoparticle Forms, IMP Espinosa and TDB Jacobs and A Martini, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 4486-4498 (2021). (DOI: 10.1021/acs.jctc.1c00434) (abstract)
Slippery-sticky transition of interfacial fluid slip, TF Viscondi and A Grigolo and IL Caldas and JR Meneghini, PHYSICS OF FLUIDS, 33, 062012 (2021). (DOI: 10.1063/5.0054631) (abstract)
Coalescence and splashing threshold for head-on collisions of liquid metal nanodroplets, PL Barclay and DZ Zhang, PHYSICS OF FLUIDS, 33, 062014 (2021). (DOI: 10.1063/5.0052819) (abstract)
Dynamics and stress relaxation of bidisperse polymer melts with unentangled and moderately entangled chains, O Adeyemi and SP Zhu and L Xi, PHYSICS OF FLUIDS, 33, 063105 (2021). (DOI: 10.1063/5.0053790) (abstract)
Investigation of surface wettability and their influencing mechanisms under vibration field: A molecular dynamics simulation study, PY Wang and XK Sun and HQ Lv and S Ma and ZQ Wang, COMPUTATIONAL MATERIALS SCIENCE, 197, 110615 (2021). (DOI: 10.1016/j.commatsci.2021.110615) (abstract)
Role of wire diameter size in the high voltage pulse wire explosion: Insights from molecular dynamics simulations, YX Pu and FW Lv and XF Sun and TP Zhang and H Qi and H Geng and CC Wu and XW Cheng, AIP ADVANCES, 11, 065109 (2021). (DOI: 10.1063/5.0052518) (abstract)
How mass disorder affects heat conduction in ternary amorphous alloys, T Ichikawa and E Minamitani and Y Shigesato and M Kashiwagi and T Shiga, AIP ADVANCES, 11, 065026 (2021). (DOI: 10.1063/5.0051285) (abstract)
Post-yielding dislocation retraction of nano-lamellar TiAl single crystals, HG Xiang and WL Guo, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 64, 264611 (2021). (DOI: 10.1007/s11433-021-1697-2) (abstract)
A comprehensive assessment of empirical potentials for carbon materials, C Qian and B McLean and D Hedman and F Ding, APL MATERIALS, 9, 061102 (2021). (DOI: 10.1063/5.0052870) (abstract)
Tension-compression asymmetry in amorphous silicon, YC Wang and J Ding and Z Fan and L Tian and M Li and HH Lu and YQ Zhang and E Ma and J Li and ZW Shan, NATURE MATERIALS, 20, 1371-+ (2021). (DOI: 10.1038/s41563-021-01017-z) (abstract)
Creep behavior of polymer nanocomposites: Insights from molecular dynamics simulation, ZC Chang and YF Wang and ZY Zhang and K Gao and GY Hou and JX Shen and LQ Zhang and J Liu, POLYMER, 228, 123895 (2021). (DOI: 10.1016/j.polymer.2021.123895) (abstract)
Cooperative DNA looping by PRC2 complexes, XC Lin and R Leicher and SX Liu and B Zhang, NUCLEIC ACIDS RESEARCH, 49, 6238-6248 (2021). (DOI: 10.1093/nar/gkab441) (abstract)
Damage evolution in single crystal iron at high strain rate:A molecular dynamics study, S Rawat, PRAMANA-JOURNAL OF PHYSICS, 95, 93 (2021). (DOI: 10.1007/s12043-021-02130-z) (abstract)
Electronic structure, optical properties, morphology and charge transport in naphthalenediimide (NDI)-based n-type copolymer with altered pi-conjugation: A theoretical perspective, S Ghosh and N Rolland and I Zozoulenko, APPLIED PHYSICS LETTERS, 118, 223302 (2021). (DOI: 10.1063/5.0051166) (abstract)
Effects of temperature and FCC phase size on the deformation mechanism of pure titanium nanopillars: A molecular dynamics simulation, D Yang and JQ Ren and Q Wang and XF Lu and QF Lei and HT Xue and FL Tang and YT Ding, MODERN PHYSICS LETTERS B, 35, 2150253 (2021). (DOI: 10.1142/S0217984921502535) (abstract)
Atomistic study of the structure and deformation behavior of symmetric tilt grain boundaries in alpha-zirconium, E Torres, COMPUTATIONAL MATERIALS SCIENCE, 197, 110600 (2021). (DOI: 10.1016/j.commatsci.2021.110600) (abstract)
Multiscale analysis on free vibration of functionally graded graphene reinforced PMMA composite plates, JF Wang and SQ Shi and JP Yang and W Zhang, APPLIED MATHEMATICAL MODELLING, 98, 38-58 (2021). (DOI: 10.1016/j.apm.2021.04.023) (abstract)
Molecular dynamics study on membrane fouling by oppositely charged proteins, YQ Ma and AL Zydney and R Wang and JW Chew, AICHE JOURNAL, 67, e17335 (2021). (DOI: 10.1002/aic.17335) (abstract)
Electrocatalytic generation and tuning of ultra-stable and ultra-dense nanometre bubbles: an in situ molecular dynamics study, WJ Xi and H Feng and D Liu and LF Chen and Y Zhang and Q Li, NANOSCALE, 13, 11242-11249 (2021). (DOI: 10.1039/d1nr01588e) (abstract)
Ab-initio simulation studies of chromium solvation in molten fluoride salts, N Winner and H Williams and RO Scarlat and M Asta, JOURNAL OF MOLECULAR LIQUIDS, 335, 116351 (2021). (DOI: 10.1016/j.molliq.2021.116351) (abstract)
Impact of deposition conditions on nanostructured anisotropic silica thin films in multilayer interference coatings, L Grineviciute and H Badorreck and L Jensen and D Ristau and M Jupe and A Selskis and T Tolenis, APPLIED SURFACE SCIENCE, 562, 150167 (2021). (DOI: 10.1016/j.apsusc.2021.150167) (abstract)
Sc, Ge co-doping NASICON boosts solid-state sodium ion batteries' performance, LB Ran and A Baktash and M Li and Y Yin and B Demir and TG Lin and M Li and M Rana and I Gentle and LZ Wang and DJ Searles and R Knibbe, ENERGY STORAGE MATERIALS, 40, 282-291 (2021). (DOI: 10.1016/j.ensm.2021.05.017) (abstract)
Working Mechanisms and Design Principles of Comb-like Polycarboxylate Ether Superplasticizers in Cement Hydration: Quantitative Insights for a Series of Well-Defined Copolymers, A Javadi and T Jamil and E Abouzari- Lotf and MD Soucek and H Heinz, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 9, 8354-8371 (2021). (DOI: 10.1021/acssuschemeng.0c08566) (abstract)
A study of crystallography of alpha precipitates in a Ti-8 wt% Fe alloy, YS Zhang and JY Zhang and WZ Zhang, MATERIALS CHARACTERIZATION, 178, 111193 (2021). (DOI: 10.1016/j.matchar.2021.111193) (abstract)
Nano-Scale Complexions Facilitate Li Dendrite-Free Operation in LATP Solid-State Electrolyte, S Stegmaier and R Schierholz and I Povstugar and J Barthel and SP Rittmeyer and SC Yu and S Wengert and S Rostami and H Kungl and K Reuter and RA Eichel and C Scheurer, ADVANCED ENERGY MATERIALS, 11, 2100707 (2021). (DOI: 10.1002/aenm.202100707) (abstract)
First law of thermodynamics on the boundary for flow through a carbon nanotube, KE Karim and B Kim, PHYSICAL REVIEW E, 103, 053115 (2021). (DOI: 10.1103/PhysRevE.103.053115) (abstract)
Thermal conductivity and interfacial thermal resistance behavior for the polyaniline-boron carbide heterostructure, A Mayelifartash and MA Abdol and S Sadeghzadeh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 13310-13322 (2021). (DOI: 10.1039/d1cp00562f) (abstract)
Comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt, Z Wang and SH Huang and Y Yu and GH Wen and P Tang and ZB Hou, CHEMICAL ENGINEERING SCIENCE, 243, 116773 (2021). (DOI: 10.1016/j.ces.2021.116773) (abstract)
Fracture behavior of SiGe nanosheets: Mechanics of monocrystalline vs. polycrystalline structure, MZ Dehaghani and ME Safa and F Yousefi and A Salmankhani and Z Karami and A Dadrasi and AH Mashhadzadeh and FJ Stadler and MR Saeb, ENGINEERING FRACTURE MECHANICS, 251, 107782 (2021). (DOI: 10.1016/j.engfracmech.2021.107782) (abstract)
A crystal plasticity model with an atomistically informed description of grain boundary sliding for improved predictions of deformation fields, A Venkataraman and MD Sangid, COMPUTATIONAL MATERIALS SCIENCE, 197, 110589 (2021). (DOI: 10.1016/j.commatsci.2021.110589) (abstract)
Dynamics of pull and release of graphene nanoribbons, A Singh and RC Batra, COMPUTATIONAL MATERIALS SCIENCE, 197, 110568 (2021). (DOI: 10.1016/j.commatsci.2021.110568) (abstract)
Interfacial Properties of ZnO Nanowire-Enhanced Carbon Fiber Composites: A Molecular Dynamics Simulation Study, P Marashizadeh and M Abshirini and M Saha and LL Huang and YT Liu, LANGMUIR, 37, 7138-7146 (2021). (DOI: 10.1021/acs.langmuir.1c00711) (abstract)
Nanoporous MoS2 Membrane for Water Desalination: A Molecular Dynamics Study, PO Oviroh and TC Jen and JW Ren and LM Mohlala and R Warmbier and S Karimzadeh, LANGMUIR, 37, 7127-7137 (2021). (DOI: 10.1021/acs.langmuir.1c00708) (abstract)
Understanding simple liquids through statistical and deep learning approaches, A Moradzadeh and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 154, 204503 (2021). (DOI: 10.1063/5.0046226) (abstract)
Advanced Data Encryption using 2D Materials, C Wen and XH Li and T Zanotti and FM Puglisi and YY Shi and F Saiz and A Antidormi and S Roche and WW Zheng and XH Liang and JX Hu and S Duhm and JB Roldan and TR Wu and V Chen and E Pop and B Garrido and KC Zhu and F Hui and MR Lanza, ADVANCED MATERIALS, 33, 2100185 (2021). (DOI: 10.1002/adma.202100185) (abstract)
Parity-Dependent Moire Superlattices in Graphene/h-BN Heterostructures: A Route to Mechanomutable Metamaterials, WG Ouyang and O Hod and M Urbakh, PHYSICAL REVIEW LETTERS, 126, 216101 (2021). (DOI: 10.1103/PhysRevLett.126.216101) (abstract)
Data-driven coarse-grained modeling of non-equilibrium systems, S Wang and Z Ma and WX Pan, SOFT MATTER, 17, 6404-6412 (2021). (DOI: 10.1039/d1sm00413a) (abstract)
Computational Study of Structural and Energetic Properties of Ammonium Perchlorate at Interfaces, IC Yeh and JW Andzelm, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 12297-12304 (2021). (DOI: 10.1021/acs.jpcc.1c01551) (abstract)
Molecular investigation on the adhesion and deformation behaviors of asphalt binder under nanoindentation, Z Du and XY Zhu and Y Yuan, CONSTRUCTION AND BUILDING MATERIALS, 295, 123683 (2021). (DOI: 10.1016/j.conbuildmat.2021.123683) (abstract)
Thermodynamics and Rheology of Imidazolium-Based Ionic Liquid-Oil Mixtures: A Molecular Simulation Study, D Lazarenko and F Khabaz, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 5897-5908 (2021). (DOI: 10.1021/acs.jpcb.1c01263) (abstract)
Molecular dynamics study on coupled ion transport in aluminum-doped cement-based materials, YM Tu and RJ Wen and Q Yu and J Cao and YH Ji and G Sas and L Elfgren, CONSTRUCTION AND BUILDING MATERIALS, 295, 123645 (2021). (DOI: 10.1016/j.conbuildmat.2021.123645) (abstract)
Atomic simulation of interaction mechanism between dislocation and graphene in graphene/aluminum composites, RQ Han and HY Song and MR An, COMPUTATIONAL MATERIALS SCIENCE, 197, 110604 (2021). (DOI: 10.1016/j.commatsci.2021.110604) (abstract)
Large helium-vacancy clusters coalescence during helium bubble evolution under cascade in iron with edge dislocation: A MD simulation, LL Li and L Peng and JY Shi and W Jiang, COMPUTATIONAL MATERIALS SCIENCE, 197, 110601 (2021). (DOI: 10.1016/j.commatsci.2021.110601) (abstract)
Model reduction techniques for the computation of extended Markov parameterizations for generalized Langevin equations, N Bockius and J Shea and G Jung and F Schmid and M Hanke, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 214003 (2021). (DOI: 10.1088/1361-648X/abe6df) (abstract)
Machine learning for metallurgy III: A neural network potential for Al- Mg-Si, ACP Jain and D Marchand and A Glensk and M Ceriotti and WA Curtin, PHYSICAL REVIEW MATERIALS, 5, 053805 (2021). (DOI: 10.1103/PhysRevMaterials.5.053805) (abstract)
Interfacial piezoelectric polarization locking in printable Ti3C2Tx MXene-fluoropolymer composites, NA Shepelin and PC Sherrell and EN Skountzos and E Goudeli and JZ Zhang and VC Lussini and B Imtiaz and KAS Usman and GW Dicinoski and JG Shapter and JM Razal and AV Ellis, NATURE COMMUNICATIONS, 12, 3171 (2021). (DOI: 10.1038/s41467-021-23341-3) (abstract)
Flow of long chain hydrocarbons through carbon nanotubes (CNTs), P Asai and P Panja and R Velasco and M Deo, SCIENTIFIC REPORTS, 11, 11015 (2021). (DOI: 10.1038/s41598-021-90213-7) (abstract)
Deep insight into the lithium transportation mechanism and lithium deintercalation study on epsilon-LiVOPO4 cathode material by atomistic simulation and first-principles method, YT Xie and QY Wang and KS Dai and M Shui and J Shu, JOURNAL OF POWER SOURCES, 503, 230061 (2021). (DOI: 10.1016/j.jpowsour.2021.230061) (abstract)
Strengthening in Metal/Graphene Composites: Capturing the Transition from Interface to Precipitate Hardening, F Shuang and ZH Dai and KE Aifantis, ACS APPLIED MATERIALS & INTERFACES, 13, 26610-26620 (2021). (DOI: 10.1021/acsami.1c05129) (abstract)
Calculation of 1D and 2D densities in VMD: A flexible and easy-to-use code, YX Wang and A Kiziltas and P Blanchard and TR Walsh, COMPUTER PHYSICS COMMUNICATIONS, 266, 108032 (2021). (DOI: 10.1016/j.cpc.2021.108032) (abstract)
Asphaltenes at the water-oil interface using DPD/COSMO-SAC, FC De Oliveira and JM Maia and FW Tavares, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 625, 126828 (2021). (DOI: 10.1016/j.colsurfa.2021.126828) (abstract)
Deformation twinning versus slip in Ni-based alloys, containing Pt2Mo- structured, Ni2Cr-typed precipitates, HT Vo and K Dang and F Teng and M Schneider and BP Eftink and SA Maloy and JD Tucker and L Capolungo and P Hosemann, MATERIALS & DESIGN, 207, 109820 (2021). (DOI: 10.1016/j.matdes.2021.109820) (abstract)
Anisotropic Growth of Silver Dendrites Regulated by Preferential Adsorption of Nitrate Ions on Crystal Facets, HY Huang and XY Dou and YS Han, CRYSTAL RESEARCH AND TECHNOLOGY, 56, 2100014 (2021). (DOI: 10.1002/crat.202100014) (abstract)
Intrusion into Granular Media Beyond the Quasistatic Regime, LK Roth and ED Han and HM Jaeger, PHYSICAL REVIEW LETTERS, 126, 218001 (2021). (DOI: 10.1103/PhysRevLett.126.218001) (abstract)
Lees-Edwards boundary conditions for the multi-sphere discrete element method, N Berry and YH Zhang and S Haeri, POWDER TECHNOLOGY, 389, 292-308 (2021). (DOI: 10.1016/j.powtec.2021.05.025) (abstract)
Structure and dynamics of ions in dipolar solvents: a coarse-grained simulation study, JC Liang and H Wei and KF Yu and CJ Lin and HF Li and MM Ding and XZ Duan, SOFT MATTER, 17, 6305-6314 (2021). (DOI: 10.1039/d1sm00583a) (abstract)
Rapid fabrication of complex nanostructures using room-temperature ultrasonic nanoimprinting, JY Ge and B Ding and S Hou and ML Luo and OG Nam and HW Duan and HJ Gao and YECO Lam and H Li, NATURE COMMUNICATIONS, 12, 3146 (2021). (DOI: 10.1038/s41467-021-23427-y) (abstract)
Effect of increasing the cation chain length on thermodynamic and transport properties of ionic liquids using molecular dynamics, EG Blanco-Diaz and G Gonzalez-Alatorre and FJ Lona-Ramirez and EO Castrejon-Gonzalez, JOURNAL OF MOLECULAR LIQUIDS, 334, 116430 (2021). (DOI: 10.1016/j.molliq.2021.116430) (abstract)
Significance Of Nuclear Quantum Effects In Hydrogen Bonded Molecular Chains, A Cahlik and J Hellerstedt and JI Mendieta-Moreno and M Svec and VM Santhini and S Pascal and D Soler-Polo and SI Erlingsson and K Vyborny and P Mutombo and O Marsalek and O Siri and P Jelinek, ACS NANO, 15, 10357-10365 (2021). (DOI: 10.1021/acsnano.1c02572) (abstract)
Concentration-temperature superposition principle for grain boundary migration in Ni(Cu) bicrystals, J Li and XH Yang and P Wang and QL An, MATERIALS TODAY COMMUNICATIONS, 27, 102464 (2021). (DOI: 10.1016/j.mtcomm.2021.102464) (abstract)
Atomistic investigation on the mechanical properties of 3D nanoporous metallic glasses under uniaxial tension and compression, YH Zhang and YH Xian and JJ Li and SH Ding and S Liu and R Xia, MATERIALS TODAY COMMUNICATIONS, 27, 102460 (2021). (DOI: 10.1016/j.mtcomm.2021.102460) (abstract)
Importance of the catalytic effect of the substrate in the functionality of lubricant additives: the case of molybdenum dithiocarbamates, S Peeters and C Charrin and I Duron and S Loehle and B Thiebaut and MC Righi, MATERIALS TODAY CHEMISTRY, 21, 100487 (2021). (DOI: 10.1016/j.mtchem.2021.100487) (abstract)
Electronic transport through odd-even methylenic spacers connected to an aromatic ring, ACL Moreira and V Lenzi and LS Marques, COMPUTATIONAL MATERIALS SCIENCE, 197, 110596 (2021). (DOI: 10.1016/j.commatsci.2021.110596) (abstract)
Molecular dynamics simulations on the dislocation interactions in magnesium, ZK Li and XB Tian and J Tang and QY Wang and WT Jiang and HD Fan, COMPUTATIONAL MATERIALS SCIENCE, 197, 110597 (2021). (DOI: 10.1016/j.commatsci.2021.110597) (abstract)
Improved coarse-grained model for studying sequence dependent phase separation of disordered proteins, RM Regy and J Thompson and YC Kim and J Mittal, PROTEIN SCIENCE, 30, 1371-1379 (2021). (DOI: 10.1002/pro.4094) (abstract)
Annealing-Induced Changes in the Atomic Structure of Amorphous Silica, Germania, and Tantala Using Accelerated Molecular Dynamics, K Prasai and R Bassiri and HP Cheng and MM Fejer, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 258, 2000519 (2021). (DOI: 10.1002/pssb.202000519) (abstract)
Ripplocations in layered materials: Sublinear scaling and basal climb, JG McHugh and P Mouratidis and K Jolley, PHYSICAL REVIEW B, 103, 195436 (2021). (DOI: 10.1103/PhysRevB.103.195436) (abstract)
Physics-informed machine learning, GE Karniadakis and IG Kevrekidis and L Lu and P Perdikaris and SF Wang and L Yang, NATURE REVIEWS PHYSICS, 3, 422-440 (2021). (DOI: 10.1038/s42254-021-00314-5) (abstract)
Microstructural characteristics and mechanical behavior of SiC(CNT)/Al multiphase interfacial micro-zones via molecular dynamics simulations, CH Qiu and YS Su and JY Yang and XS Wang and BY Chen and QB Ouyang and D Zhang, COMPOSITES PART B-ENGINEERING, 220, 108996 (2021). (DOI: 10.1016/j.compositesb.2021.108996) (abstract)
Atomic stick-slip behaviors and anisotropic deformations on a rough surface during GaN wafer polishing: A simulation study, VT Nguyen and TH Fang, THIN SOLID FILMS, 731, 138744 (2021). (DOI: 10.1016/j.tsf.2021.138744) (abstract)
Direct numerical analyses of nanoscale thermal transport near MgO edge dislocations, W Sekimoto and S Fujii and M Yoshiya, SCRIPTA MATERIALIA, 202, 113991 (2021). (DOI: 10.1016/j.scriptamat.2021.113991) (abstract)
Predicted structures of calcium aluminosilicate glass as a model for stone wool fiber: effects of composition and interatomic potential, M Turchi and S Perera and S Ramsheh and AJ Popel and DV Okhrimenko and SLS Stipp and M Solvang and MP Andersson and TR Walsh, JOURNAL OF NON- CRYSTALLINE SOLIDS, 567, 120924 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120924) (abstract)
Roughening for Strengthening and Toughening in Monolayer Carbon Based Composites, WH Xie and YJ Wei, NANO LETTERS, 21, 4823-4829 (2021). (DOI: 10.1021/acs.nanolett.1c01462) (abstract)
The impacting mechanism of surface properties on flow and heat transfer features in nanochannel, ST Yao and JS Wang and XL Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 176, 121441 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121441) (abstract)
Manipulating thermal conductivity of silicon nanowires through surrounded fins and Ge dopant, Q Liang and YL He and TC Hung, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 176, 121425 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121425) (abstract)
Molecular dynamics simulation for mechanism revelation of the safety and nutrition of lipids and derivatives in food: State of the art, BB Nian and YJ Xu and YF Liu, FOOD RESEARCH INTERNATIONAL, 145, 110399 (2021). (DOI: 10.1016/j.foodres.2021.110399) (abstract)
Optimized interatomic potential for atomistic simulation of Zr-Nb alloy, S Starikov and D Smirnova, COMPUTATIONAL MATERIALS SCIENCE, 197, 110581 (2021). (DOI: 10.1016/j.commatsci.2021.110581) (abstract)
Molecular dynamics study of convective heat transfer in ordered rough nanochannels, Z Song and Z Cui and Q Cao and Y Liu and JH Li, JOURNAL OF MOLECULAR LIQUIDS, 337, 116052 (2021). (DOI: 10.1016/j.molliq.2021.116052) (abstract)
Increasing high-temperature fatigue resistance of polysynthetic twinned TiAl single crystal by plastic strain delocalization, Y Chen and YD Cao and ZX Qi and G Chen, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 93, 53-59 (2021). (DOI: 10.1016/j.jmst.2021.03.050) (abstract)
Capture efficiency and bias from the defect dynamics near grain boundaries in BCC Fe using mesoscale simulations, J Chai and S Jin and Z Yu and HX Xu and GH Lu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 93, 169-177 (2021). (DOI: 10.1016/j.jmst.2021.02.046) (abstract)
Graphene oxide membranes for lactose-free milk, A Morelos-Gomez and S Terashima and A Yamanaka and R Cruz-Silva and J Ortiz-Medina and R Sanchez-Salas and JL Fajardo-Diaz and E Munoz-Sandoval and F Lopez-Urias and K Takeuchi and S Tejima and M Terrones and M Endo, CARBON, 181, 118-129 (2021). (DOI: 10.1016/j.carbon.2021.05.005) (abstract)
Atomistic modelling of thermal-cycling rejuvenation in metallic glasses, BS Shang and WH Wang and AL Greer and PF Guan, ACTA MATERIALIA, 213, 116952 (2021). (DOI: 10.1016/j.actamat.2021.116952) (abstract)
Molecular dynamics study on the shear strain induced martensite-like transformation between rutile and alpha-PbO2 phase of titanium dioxide, Y Liu and WX Wang and ZY Jiang and ZY Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 878, 160452 (2021). (DOI: 10.1016/j.jallcom.2021.160452) (abstract)
Thermal boundary resistance at graphene-pentacene interface explored by a data-intensive approach, XY Wang and HZ Fan and D Han and Y Hong and JC Zhang, NANOTECHNOLOGY, 32, 215404 (2021). (DOI: 10.1088/1361-6528/abe749) (abstract)
Graphene-carbon nitride interface-geometry effects on thermal rectification: a molecular dynamics simulation, O Farzadian and C Spitas and KV Kostas, NANOTECHNOLOGY, 32, 215403 (2021). (DOI: 10.1088/1361-6528/abe786) (abstract)
Crystal growth in deeply undercooled Ni50Al50: Signature of the ordering sequence at the interface, QJ Yang and HS Liu and HL Peng, JOURNAL OF CHEMICAL PHYSICS, 154, 194503 (2021). (DOI: 10.1063/5.0049373) (abstract)
Role of water model on ion dissociation at ambient conditions, A Wills and M Fernandez-Serra, JOURNAL OF CHEMICAL PHYSICS, 154, 194502 (2021). (DOI: 10.1063/5.0046188) (abstract)
Effect of ionic liquids in carbon nanotube bundles on CO2, H2S, and N-2 separation from CH4: A computational study, B Barzegar and F Feyzi, JOURNAL OF CHEMICAL PHYSICS, 154, 194504 (2021). (DOI: 10.1063/5.0050230) (abstract)
Temperature dependent size effects on crystal growth of nanorods revealed by molecular dynamics simulations, RS Wang and FF Wang and GJ Yang and MX Wang and LT Kong and JF Li, JOURNAL OF APPLIED PHYSICS, 129, 194302 (2021). (DOI: 10.1063/5.0048957) (abstract)
The effect of Cu and Mn elements on the mechanical properties of single-crystal CoCrFeNi-based high-entropy alloy under nanoindentation, YM Qi and TW He and ML Feng, JOURNAL OF APPLIED PHYSICS, 129, 195104 (2021). (DOI: 10.1063/5.0043034) (abstract)
Effect of local structure and stoichiometry on the dynamic behavior of bi-metal interfaces, J Chen and SJ Fensin, JOURNAL OF APPLIED PHYSICS, 129, 195101 (2021). (DOI: 10.1063/5.0049916) (abstract)
Modeling LiF and FLiBe Molten Salts with Robust Neural Network Interatomic Potential, ST Lam and QJ Li and R Ballinger and C Forsberg and J Li, ACS APPLIED MATERIALS & INTERFACES, 13, 24582-24592 (2021). (DOI: 10.1021/acsami.1c00604) (abstract)
Nonequilibrium thermomechanics of Gaussian phase packet crystals: Application to the quasistatic quasicontinuum method, P Gupta and M Ortiz and DM Kochmann, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 153, 104495 (2021). (DOI: 10.1016/j.jmps.2021.104495) (abstract)
Molecular Dynamic Investigation of the Structural and Mechanical Properties of Off-Stoichiometric Epoxy Resins, CW Jang and JH Kang and FL Palmieri and TB Hudson and CJ Brandenburg and JW Lawson, ACS APPLIED POLYMER MATERIALS, 3, 2950-2959 (2021). (DOI: 10.1021/acsapm.1c00087) (abstract)
Nanoporosity evolution during dealloying: Interplay between chemical dissolution, material defects, coarsening and local structural rearrangements over long timescales, AS Sandupatla and A Chatterjee, ACTA MATERIALIA, 213, 116974 (2021). (DOI: 10.1016/j.actamat.2021.116974) (abstract)
Evolution of residual stress and its impact on Ni-based superalloy, BB Xie and L Li and QH Fang and J Li and B Liu and ZW Huang and LM Tan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 202, 106494 (2021). (DOI: 10.1016/j.ijmecsci.2021.106494) (abstract)
Interactions of SARS-CoV-2 with inanimate surfaces in built and transportation environments, H Ghasemi and H Yazdani and EH Fini and Y Mansourpanah, SUSTAINABLE CITIES AND SOCIETY, 72, 103031 (2021). (DOI: 10.1016/j.scs.2021.103031) (abstract)
Role of twin boundary position on the yield strength of Cu nanopillars, G Sainath and P Rohith and A Nagesha, COMPUTATIONAL MATERIALS SCIENCE, 197, 110564 (2021). (DOI: 10.1016/j.commatsci.2021.110564) (abstract)
A molecular dynamics study on the binding of gemcitabine to human serum albumin, B Kharazian and AA Ahmad and A Mabudi, JOURNAL OF MOLECULAR LIQUIDS, 337, 116496 (2021). (DOI: 10.1016/j.molliq.2021.116496) (abstract)
Predicting Hugoniot equation of state in erythritol with ab initio and reactive molecular dynamics, J Hu and Z Wilde and P Peralta and C Muhich and J Oswald, JOURNAL OF APPLIED PHYSICS, 129, 195106 (2021). (DOI: 10.1063/5.0050716) (abstract)
Sticky Rouse Time Features the Self-Adhesion of Supramolecular Polymer Networks, ZQ Shen and HL Ye and QM Wang and M Kroger and Y Li, MACROMOLECULES, 54, 5053-5064 (2021). (DOI: 10.1021/acs.macromol.1c00335) (abstract)
High Pressure in Boron Nitride Nanotubes for Kirigami Nanoribbon Elaboration, SD Silva-Santos and A Impellizzeri and AL Aguiar and C Journet and C Dalverny and B Toury and JM De Sousa and CP Ewels and A San-Miguel, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 11440-11453 (2021). (DOI: 10.1021/acs.jpcc.1c01374) (abstract)
Ignition and Combustion of Hydrocarbon Fuels Enhanced by Aluminum Nanoparticle Additives: Insights from Reactive Molecular Dynamics Simulations, B Wu and FC Wu and P Wang and AM He and HA Wu, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 11359-11368 (2021). (DOI: 10.1021/acs.jpcc.1c01435) (abstract)
Nanofilm boiling and evaporation of working fluids R32/R1234ze(E) on metal walls: Insights from molecular dynamics simulations, C Zhang and KJ Deng and DW Yuan and WX Liu and X Yan, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150165 (2021). (DOI: 10.1142/S0217979221501654) (abstract)
Comparing equilibration schemes of high-molecular-weight polymer melts with topological indicators, L Tubiana and H Kobayashi and R Potestio and B Dunweg and K Kremer and P Virnau and K Daoulas, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 204003 (2021). (DOI: 10.1088/1361-648X/abf20c) (abstract)
Atomic-scale simulation of nanojoining of Cu-Ag core-shell nanowires, RR Fang and LJ Guo and W Wang and CF Hou and H Li, PHYSICS LETTERS A, 405, 127425 (2021). (DOI: 10.1016/j.physleta.2021.127425) (abstract)
Protonation of Cytosine-Rich Telomeric DNA Fragments by Carboxylated Carbon Nanotubes: Insights from Computational Studies, P Wojton and P Wolski and K Wolinski and T Panczyk, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 5526-5536 (2021). (DOI: 10.1021/acs.jpcb.1c01393) (abstract)
Nanoindentation of single-crystal and polycrystalline yttria-stabilized zirconia: A comparative study by experiments and molecular dynamics simulations, JL Zhou and ZJ Jiao and J Zhang and Z Zhong, JOURNAL OF ALLOYS AND COMPOUNDS, 878, 160336 (2021). (DOI: 10.1016/j.jallcom.2021.160336) (abstract)
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Molecular dynamics simulations of thermodynamics and shape memory effect in CNT-epoxy nanocomposites, W Jian and XD Wang and HB Lu and D Lau, COMPOSITES SCIENCE AND TECHNOLOGY, 211, 108849 (2021). (DOI: 10.1016/j.compscitech.2021.108849) (abstract)
Enhancement of ion diffusion by targeted phonon excitation, K Gordiz and S Muy and WG Zeier and Y Shao-Horn and A Henry, CELL REPORTS PHYSICAL SCIENCE, 2, 100431 (2021). (DOI: 10.1016/j.xcrp.2021.100431) (abstract)
Molecular dynamics simulation of shock-induced structural change and permanent densification of silica glass: The effect of initial density, YF Xie and F Feng and YJ Li and ZQ Hu and JL Shao and Y Mei, MECHANICS OF MATERIALS, 159, 103913 (2021). (DOI: 10.1016/j.mechmat.2021.103913) (abstract)
Chain and Solvent Dynamics in Polymer Membrane Films Supported on a Polymeric Substrate, R Islam and S Mani and R Khare, ACS APPLIED POLYMER MATERIALS, 3, 3164-3174 (2021). (DOI: 10.1021/acsapm.1c00360) (abstract)
Time-temperature superposition for cavitation resistance of metals with nonequilibrium vacancy concentrations, S Adibi and JW Wilkerson, EXTREME MECHANICS LETTERS, 47, 101350 (2021). (DOI: 10.1016/j.eml.2021.101350) (abstract)
Molecular-level understanding of gibbsite particle aggregation in water, TA Ho and LJ Criscenti, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 600, 310-317 (2021). (DOI: 10.1016/j.jcis.2021.05.016) (abstract)
Twin-boundary assisted crack tip plasticity and toughening in lamellar gamma-TiAl, A Neogi and R Janisch, ACTA MATERIALIA, 213, 116924 (2021). (DOI: 10.1016/j.actamat.2021.116924) (abstract)
Temperature-responsive morphology formation of a PS-b-PI copolymer: a dissipative particle dynamics simulation study, N Chiangraeng and U Keyen and N Yoshida and P Nimmanpipug, SOFT MATTER, 17, 6248-6258 (2021). (DOI: 10.1039/d1sm00152c) (abstract)
A novel growth model for depositing ultrananocrystalline diamond films in CH4/H-2 chemistry, Q Lin and SL Chen and Z Ji and ZW Huang and ZN Zhang and B Shen, SURFACE & COATINGS TECHNOLOGY, 419, 127280 (2021). (DOI: 10.1016/j.surfcoat.2021.127280) (abstract)
Stability of Two-Dimensional Ionic Clusters at Solid-Liquid Interfaces, F Liu and D Zhao and DY Sun, LANGMUIR, 37, 6373-6379 (2021). (DOI: 10.1021/acs.langmuir.0c03461) (abstract)
Size Discrimination of Carbohydrates via Conductive Carbon Nanotube@Metal Organic Framework Composites, DL White and BA Day and ZD Zeng and ZM Schulte and NR Borland and NL Rosi and CE Wilmer and A Star, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 8022-8033 (2021). (DOI: 10.1021/jacs.1c01673) (abstract)
Insights on the initial stages of carbonization of sub-bituminous coal, B Saha and AS Patra and AK Mukherjee, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 106, 107868 (2021). (DOI: 10.1016/j.jmgm.2021.107868) (abstract)
A real-time TEM study of the deformation mechanisms in beta-Ti reinforced bulk metallic glass composites, L Tian and RL Narayan and K Zhou and R Babicheva and U Ramamurty and ZW Shan, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 818, 141427 (2021). (DOI: 10.1016/j.msea.2021.141427) (abstract)
Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps, F Giberti and GA Tribello and M Ceriotti, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3292-3308 (2021). (DOI: 10.1021/acs.jctc.0c01177) (abstract)
Extended defects in 3C-SiC: Stacking faults, threading partial dislocations, and inverted domain boundaries, M Zimbone and A Sarikov and C Bongiorno and A Marzegalli and V Scuderi and C Calabretta and L Miglio and F La Via, ACTA MATERIALIA, 213, 116915 (2021). (DOI: 10.1016/j.actamat.2021.116915) (abstract)
Tensile strength and fracture mechanics of two-dimensional nanocrystalline silicon carbide, EH Chowdhury and MH Rahman and S Hong, COMPUTATIONAL MATERIALS SCIENCE, 197, 110580 (2021). (DOI: 10.1016/j.commatsci.2021.110580) (abstract)
Fluid flow and heat transfer of the two-phase solid/liquid mixture at the equilibration phase structure via MD method: Atomic value effects in a case study of energy consumption and absorbed energy, NH Abu-Hamdeh and RA Alsulami and A Alimoradi and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 337, 116384 (2021). (DOI: 10.1016/j.molliq.2021.116384) (abstract)
Strengthening effects of penetrating twin boundary and phase boundary in polycrystalline diamond, B Yang and K Tong and C Huang and ZP Qi and DQ Yin and Q Wei and ZS Zhao and XH Peng and N Hu, DIAMOND AND RELATED MATERIALS, 117, 108436 (2021). (DOI: 10.1016/j.diamond.2021.108436) (abstract)
Decoding defect statistics from diffractograms via machine learning, C Kunka and A Shanker and EY Chen and SR Kalidindi and R Dingreville, NPJ COMPUTATIONAL MATERIALS, 7, 67 (2021). (DOI: 10.1038/s41524-021-00539-z) (abstract)
Spectral decomposition of thermal conductivity: Comparing velocity decomposition methods in homogeneous molecular dynamics simulations, AJ Gabourie and ZY Fan and T Ala-Nissila and E Pop, PHYSICAL REVIEW B, 103, 205421 (2021). (DOI: 10.1103/PhysRevB.103.205421) (abstract)
Effects of the Wettability of a Probing Tip on the Hydration Layer Imaged in Atomic Force Microscopy, ZQ Zhang and LY Bai and S Chung and J Jang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 11197-11205 (2021). (DOI: 10.1021/acs.jpcc.1c02022) (abstract)
Nucleosome plasticity is a critical element of chromatin liquid-liquid phase separation and multivalent nucleosome interactions, SE Farr and EJ Woods and JA Joseph and A Garaizar and R Collepardo-Guevara, NATURE COMMUNICATIONS, 12, 2883 (2021). (DOI: 10.1038/s41467-021-23090-3) (abstract)
Screw dislocation impingement and slip transfer at fcc-bcc semicoherent interfaces, XY Liu and L Capolungo and A Hunter, SCRIPTA MATERIALIA, 201, 113977 (2021). (DOI: 10.1016/j.scriptamat.2021.113977) (abstract)
Atomistic modeling for the extremely low and high temperature-dependent yield strength in a Ni-based single crystal superalloy, ZW Zhang and Q Fu and J Wang and R Yang and P Xiao and FJ Ke and CS Lu, MATERIALS TODAY COMMUNICATIONS, 27, 102451 (2021). (DOI: 10.1016/j.mtcomm.2021.102451) (abstract)
Future Tail Tales: A Forward-Looking, Integrative Perspective on Tail Research, MJ Schwaner and ST Hsieh and I Braasch and S Bradley and CB Campos and CE Collins and CM Donatelli and FE Fish and OE Fitch and BE Flammang and BE Jackson and A Jusufi and PJ Mekdara and A Patel and BJ Swalla and M Vickaryous and CP McGowan, INTEGRATIVE AND COMPARATIVE BIOLOGY, 61, 521-537 (2021). (DOI: 10.1093/icb/icab082) (abstract)
Simulations of primary damage in a High Entropy Alloy: Probing enhanced radiation resistance, OR Deluigi and RC Pasianot and FJ Valencia and A Caro and D Farkas and EM Bringa, ACTA MATERIALIA, 213, 116951 (2021). (DOI: 10.1016/j.actamat.2021.116951) (abstract)
Hierarchical kirigami-inspired graphene and carbon nanotube metamaterials: Tunability of thermo-mechanic properties, J Cai and A Akbarzadeh, MATERIALS & DESIGN, 206, 109811 (2021). (DOI: 10.1016/j.matdes.2021.109811) (abstract)
The coalescence of incipient soot clusters, A Sharma and KM Mukut and SP Roy and E Goudeli, CARBON, 180, 215-225 (2021). (DOI: 10.1016/j.carbon.2021.04.065) (abstract)
Molecular dynamics simulation study of interaction mechanism between grain boundaries and subgrain boundaries in nano-cutting, PY Zhao and JW Wu and HF Chen and H Liu and D Li and JB Tan, JOURNAL OF MANUFACTURING PROCESSES, 67, 418-426 (2021). (DOI: 10.1016/j.jmapro.2021.04.075) (abstract)
Shear-strain induced structural relaxation of Cu Sigma 3 110(112) symmetric tilt grain boundary: The role of foreign atoms and temperature, Y Li and HT Xue and X Zhou and FL Tang and XY Li and JQ Ren and XF Lu, CURRENT APPLIED PHYSICS, 28, 19-25 (2021). (DOI: 10.1016/j.cap.2021.04.024) (abstract)
Effect of the in-plane aspect ratio of a graphene filler on anisotropic heat conduction in paraffin/graphene composites, H Matsubara and T Ohara, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 12082-12092 (2021). (DOI: 10.1039/d1cp00556a) (abstract)
Insight into plasma degradation of paracetamol in water using a reactive molecular dynamics approach, P Brault and M Abraham and A Bensebaa and O Aubry and DP Hong and H Rabat and M Magureanu, JOURNAL OF APPLIED PHYSICS, 129, 183304 (2021). (DOI: 10.1063/5.0043944) (abstract)
Structure of cholinium glycinate biocompatible ionic liquid at graphite electrode interface, A Gupta and HS Dhattarwal and HK Kashyap, JOURNAL OF CHEMICAL PHYSICS, 154, 184702 (2021). (DOI: 10.1063/5.0049171) (abstract)
How sensitive are physical properties of choline chloride-urea mixtures to composition changes: Molecular dynamics simulations and Kirkwood-Buff theory, AT Celebi and N Dawass and OA Moultos and TJH Vlugt, JOURNAL OF CHEMICAL PHYSICS, 154, 184502 (2021). (DOI: 10.1063/5.0049064) (abstract)
On the thermal conductivity of the alpha(2)-graphyne nanotubes: A molecular dynamics investigation, H Pourmirzaagha, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2021). (DOI: 10.1080/15376494.2021.1929590) (abstract)
Molecular insights into the complex mechanics of plant epidermal cell walls, Y Zhang and JY Yu and X Wang and DM Durachko and SL Zhang and DJ Cosgrove, SCIENCE, 372, 706-+ (2021). (DOI: 10.1126/science.abf2824) (abstract)
Laves phase crystal analysis (LaCA): Atomistic identification of lattice defects in C14 and C15 topologically close-packed phases, ZC Xie and D Chauraud and E Bitzek and S Korte-Kerzel and J Guenole, JOURNAL OF MATERIALS RESEARCH, 36, 2010-2024 (2021). (DOI: 10.1557/s43578-021-00237-y) (abstract)
Top-Down Coarse-Grained Framework for Characterizing Mixed Conducting Polymers, A Khot and BM Savoie, MACROMOLECULES, 54, 4889-4901 (2021). (DOI: 10.1021/acs.macromol.1c00219) (abstract)
Analyzing the Role of Surfactants in the Colloidal Stability of Nanoparticles in Oil through Coarse-Grained Molecular Dynamics Simulations, MZ Griffiths and W Shinoda, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6315-6321 (2021). (DOI: 10.1021/acs.jpcb.1c01148) (abstract)
Improved methodology to compute the intrinsic friction coefficient at solid-liquid interfaces, S Varghese and JS Hansen and BD Todd, JOURNAL OF CHEMICAL PHYSICS, 154, 184707 (2021). (DOI: 10.1063/5.0040191) (abstract)
Effect of anion identity on ion association and dynamics of sodium ions in non-aqueous glyme based electrolytes-OTf vs TFSI, K Li and VS Don and CS Gupta and R David and R Kumar, JOURNAL OF CHEMICAL PHYSICS, 154, 184505 (2021). (DOI: 10.1063/5.0046073) (abstract)
Evolutionary inverse design of defects at graphene 2D lateral interfaces, JN Zhang and S Srinivasan and SKRS Sankaranarayanan and CM Lilley, JOURNAL OF APPLIED PHYSICS, 129, 185302 (2021). (DOI: 10.1063/5.0046469) (abstract)
In Situ Tensile Testing of Nanometer-Thick Two-Dimensional Transition- Metal Carbide Films: Implications for MXenes Acting as Nanoscale Reinforcement Agents, YX Li and CJ Wei and SH Huang and A Ghasemi and W Gao and CL Wu and VN Mochalin, ACS APPLIED NANO MATERIALS, 4, 5058-5067 (2021). (DOI: 10.1021/acsanm.1c00537) (abstract)
Structures and energies of Sigma 3 asymmetric tilt grain boundaries in silicon, M Zhao and RQ Dang and L Jin and WS Yu, JOURNAL OF MATERIALS RESEARCH, 36, 2025-2036 (2021). (DOI: 10.1557/s43578-021-00240-3) (abstract)
From soft- to hard-sphere fluids: Crossover evidenced by high-frequency elastic moduli, S Khrapak and NP Kryuchkov and LA Mistryukova and SO Yurchenko, PHYSICAL REVIEW E, 103, 052117 (2021). (DOI: 10.1103/PhysRevE.103.052117) (abstract)
Mechanical and Fracture Properties of Polycrystalline Graphene with Hydrogenated Grain Boundaries, MSR Elapolu and A Tabarraei, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 11147-11158 (2021). (DOI: 10.1021/acs.jpcc.1c01328) (abstract)
A Novel Method for Fluid Pour-Point Prediction by Molecular Dynamics Simulations, J Ahmed and JQ Shi and J Lu and N Ren and FE Lockwood and QJ Wang, TRIBOLOGY TRANSACTIONS, 64, 721-729 (2021). (DOI: 10.1080/10402004.2021.1910391) (abstract)
Interaction between parallel shear bands in a metallic glass, KE Avila and S Kuchemann and HM Urbassek, JOURNAL OF NON-CRYSTALLINE SOLIDS, 566, 120882 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120882) (abstract)
On the texture and superstructure formation in Ti-TiAl3-Al MIL composites, YY Emurlaeva and IV Ivanov and DV Lazurenko and TS Ogneva and PW Chen and Q Zhou and AA Bataev and AA Ruktuev and S Tanaka and IA Bataev, INTERMETALLICS, 135, 107231 (2021). (DOI: 10.1016/j.intermet.2021.107231) (abstract)
Effect of MnO content on slag structure and properties under different basicity conditions: A molecular dynamics study, SF Ma and KJ Li and JL Zhang and CH Jiang and ZS Bi and MM Sun and ZM Wang, JOURNAL OF MOLECULAR LIQUIDS, 336, 116304 (2021). (DOI: 10.1016/j.molliq.2021.116304) (abstract)
{332}< 113 > Twinning transfer behavior and its effect on the twin shape in a beta-type Ti-23.1Nb-2.0Zr-1.0O alloy, Y Yang and BH Zhang and ZC Meng and L Qu and H Wang and S Cao and JN Hu and H Chen and SQ Wu and DH Ping and GP Li and LC Zhang and R Yang and AJ Huang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 91, 58-66 (2021). (DOI: 10.1016/j.jmst.2021.03.015) (abstract)
Molecular Dynamics Simulation of Zener Pinning by Differently Shaped and Oriented Particles, Y Li and J Zhou and RJ Li and QY Zhang, FRONTIERS IN MATERIALS, 8, 682422 (2021). (DOI: 10.3389/fmats.2021.682422) (abstract)
Universal Nucleation Behavior of Sheared Systems, A Goswami and IS Dalal and JK Singh, PHYSICAL REVIEW LETTERS, 126, 195702 (2021). (DOI: 10.1103/PhysRevLett.126.195702) (abstract)
Mechanism of Deep Eutectic Solvent Delignification: Insights from Molecular Dynamics Simulations, HF Xu and Y Kong and JJ Peng and WX Wang and B Li, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 9, 7101-7111 (2021). (DOI: 10.1021/acssuschemeng.1c01260) (abstract)
Sorption and Diffusion of Methane, Carbon Dioxide, and Their Mixture in Amorphous Polyethylene at High Pressures and Temperatures, YF Yang and AKN Nair and SY Sun, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 60, 7729-7738 (2021). (DOI: 10.1021/acs.iecr.0c06110) (abstract)
Focus on the deformation mechanism at the interfacial layer in nano- reinforced polymers: A molecular dynamics study of silica-poly (methyl methacrylate) nano-composite, F Bedoui and A Jaramillo-Botero and TA Pascal and WA Goddard, MECHANICS OF MATERIALS, 159, 103903 (2021). (DOI: 10.1016/j.mechmat.2021.103903) (abstract)
Effect of hydrogen- and oxygen-containing heterogeneities on the tensile strength of solid and molten aluminum, PN Mayer and AE Mayer, COMPUTATIONAL MATERIALS SCIENCE, 196, 110563 (2021). (DOI: 10.1016/j.commatsci.2021.110563) (abstract)
Accelerated molecular dynamics simulation of vacancy diffusion in substitutional alloy with collective variable-driven hyperdynamics, H Ebina and S Fukuhara and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 196, 110577 (2021). (DOI: 10.1016/j.commatsci.2021.110577) (abstract)
Importance of long-ranged electron-electron interactions for the magnetic phase diagram of twisted bilayer graphene, L Klebl and ZAH Goodwin and AA Mostofi and DM Kennes and J Lischner, PHYSICAL REVIEW B, 103, 195127 (2021). (DOI: 10.1103/PhysRevB.103.195127) (abstract)
Green's function method for dynamic contact calculations, JM Monti and L Pastewka and MO Robbins, PHYSICAL REVIEW E, 103, 053305 (2021). (DOI: 10.1103/PhysRevE.103.053305) (abstract)
Chain stiffness boosts active nanoparticle transport in polymer networks, XZ Cao and H Merlitz and CX Wu and MG Forest, PHYSICAL REVIEW E, 103, 052501 (2021). (DOI: 10.1103/PhysRevE.103.052501) (abstract)
Anomalous ion transport through angstrom-scale pores: Effect of hydration shell exchange on ion mobility, YH Li and YZ Yu and JH Qian and HA Wu and FC Wang, APPLIED SURFACE SCIENCE, 560, 150022 (2021). (DOI: 10.1016/j.apsusc.2021.150022) (abstract)
Carbon-nanotube Nanomotor Driven by Graphene Origami, K Cai and S Sun and J Shi and QH Qin, PHYSICAL REVIEW APPLIED, 15, 054017 (2021). (DOI: 10.1103/PhysRevApplied.15.054017) (abstract)
Super-resolution visualization and modeling of human chromosomal regions reveals cohesin-dependent loop structures, X Hao and JJ Parmar and B Lelandais and A Aristov and O Wei and C Weber and C Zimmer, GENOME BIOLOGY, 22, 150 (2021). (DOI: 10.1186/s13059-021-02343-w) (abstract)
Molecular Dynamics Exploration of the Growth Mechanism of Hydroxyapatite Nanoparticles Regulated by Glutamic Acid, WT Wang and ZY Xue and RH Wang and X Wang and DG Xu, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 5078-5088 (2021). (DOI: 10.1021/acs.jpcb.1c02447) (abstract)
Atomic-Level Features for Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations, V Dufour-Decieux and R Freitas and EJ Reed, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 4233-4244 (2021). (DOI: 10.1021/acs.jpca.1c00942) (abstract)
Dynamic recrystallization of Silver nanocubes during high-velocity impacts, DF Rojas and OK Orhan and M Ponga, ACTA MATERIALIA, 212, 116892 (2021). (DOI: 10.1016/j.actamat.2021.116892) (abstract)
Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica, T Du and M Blum and C Chen and MG Muraleedharan and ACT van Duin and P Newell, ENGINEERING FRACTURE MECHANICS, 250, 107749 (2021). (DOI: 10.1016/j.engfracmech.2021.107749) (abstract)
Surface morphological effects on gas transport through nanochannels with atomically smooth walls, JH Qian and YH Li and HA Wu and FC Wang, CARBON, 180, 85-91 (2021). (DOI: 10.1016/j.carbon.2021.04.087) (abstract)
Recovery of thermal transport in atomic-layer-deposition-healed defective graphene, S So and JY Kim and D Kim and JH Lee, CARBON, 180, 77-84 (2021). (DOI: 10.1016/j.carbon.2021.04.098) (abstract)
Structural stability, shape memory and mechanical properties of Fe/Ni core/shell nanorods, D Mejia-Burgos and SA Berrios and J Mazo-Zuluaga and J Mejia-Lopez, JOURNAL OF ALLOYS AND COMPOUNDS, 877, 160206 (2021). (DOI: 10.1016/j.jallcom.2021.160206) (abstract)
Measuring simulated hydrogen diffusion in symmetric tilt nickel grain boundaries and examining the relevance of the Borisov relationship for individual boundary diffusion, DE Page and KF Varela and OK Johnson and DT Fullwood and ER Homer, ACTA MATERIALIA, 212, 116882 (2021). (DOI: 10.1016/j.actamat.2021.116882) (abstract)
Atomistic simulations of the graded residual elastic fields in metallic nanowires, S Wang and Y Yao and B Zhang, RESULTS IN PHYSICS, 25, 104272 (2021). (DOI: 10.1016/j.rinp.2021.104272) (abstract)
Origin of High Interfacial Resistance in Solid-State Batteries: LLTO/LCO Half-Cells**, PY Xu and W Rheinheimer and A Mishra and SN Shuvo and ZM Qi and HY Wang and AM Dongare and LA Stanciu, CHEMELECTROCHEM, 8, 1847-1857 (2021). (DOI: 10.1002/celc.202100189) (abstract)
Temperature Dependent Thermal and Elastic Properties of High Entropy (Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)B-2: Molecular Dynamics Simulation by Deep Learning Potential, FZ Dai and YJ Sun and B Wen and HM Xiang and YC Zhou, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 72, 8-15 (2021). (DOI: 10.1016/j.jmst.2020.07.014) (abstract)
Preparation of Zr4+ doped calcium hexaaluminate with improved slag penetration resistance, CY Guo and EH Wang and XM Hou and JY Kang and T Yang and TX Liang and GP Bei, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 4854-4866 (2021). (DOI: 10.1111/jace.17859) (abstract)
Yielding in an amorphous solid subject to constant stress at finite temperatures, HY Xu and JC Andresen and I Regev, PHYSICAL REVIEW E, 103, 052604 (2021). (DOI: 10.1103/PhysRevE.103.052604) (abstract)
Extending the Classical Continuum Theory to Describe Water Flow through Two-Dimensional Nanopores, CZ Sun and RF Zhou and ZX Zhao and BF Bai, LANGMUIR, 37, 6158-6167 (2021). (DOI: 10.1021/acs.langmuir.1c00298) (abstract)
Transfer learning of memory kernels for transferable coarse-graining of polymer dynamics, Z Ma and S Wang and M Kim and KB Liu and CL Chen and WX Pan, SOFT MATTER, 17, 5864-+ (2021). (DOI: 10.1039/d1sm00364j) (abstract)
Effect of RNA on Morphology and Dynamics of Membraneless Organelles, S Ranganathan and E Shakhnovich, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 5035-5044 (2021). (DOI: 10.1021/acs.jpcb.1c02286) (abstract)
AgI/CuWO4 Z-scheme photocatalyst for the degradation of organic pollutants: Experimental and molecular dynamics studies, N Jatav and J Kuntail and D Khan and AK De and I Sinha, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 599, 717-729 (2021). (DOI: 10.1016/j.jcis.2021.04.120) (abstract)
Fingerprinting shock-induced deformations via diffraction, A Mishra and C Kunka and MJ Echeverria and R Dingreville and AM Dongare, SCIENTIFIC REPORTS, 11, 9872 (2021). (DOI: 10.1038/s41598-021-88908-y) (abstract)
Microelasticity model of random alloys. Part II: displacement and stress correlations, PA Geslin and A Rida and D Rodney, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 153, 104480 (2021). (DOI: 10.1016/j.jmps.2021.104480) (abstract)
Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields, I Leven and HX Hao and SC Tan and XY Guan and KA Penrod and D Akbarian and B Evangelisti and MJ Hossain and MM Islam and JP Koski and S Moore and HM Aktulga and ACT van Duin and T Head-Gordon, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3237-3251 (2021). (DOI: 10.1021/acs.jctc.1c00118) (abstract)
Molecular dynamics simulations for initial formation process of polycyclic aromatic hydrocarbons in n-hexane and cyclohexane combustion, H Hirai, CHEMICAL PHYSICS, 548, 111225 (2021). (DOI: 10.1016/j.chemphys.2021.111225) (abstract)
Effects of Orientation and Temperature on the Tensile Strength of Pristine and Defective Bi-Layer Graphene Sheet - A Molecular Dynamics Study, S Debroy and SG Acharyya and A Acharyya, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 74, 1729-1739 (2021). (DOI: 10.1007/s12666-021-02258-x) (abstract)
Moltemplate: A Tool for Coarse-Grained Modeling of Complex Biological Matter and Soft Condensed Matter Physics, AI Jewett and D Stelter and J Lambert and SM Saladi and OM Roscioni and M Ricci and L Autin and M Maritan and SM Bashusqeh and T Keyes and RT Dame and JE Shea and GJ Jensen and DS Goodsell, JOURNAL OF MOLECULAR BIOLOGY, 433, 166841 (2021). (DOI: 10.1016/j.jmb.2021.166841) (abstract)
Oxygen ion transport in doped ceria: effect of vacancy trapping, ME Kilic and JH Lee and KR Lee, JOURNAL OF MATERIALS CHEMISTRY A, 9, 13883-13889 (2021). (DOI: 10.1039/d1ta00926e) (abstract)
Thermal stability of a nanoporous graphene membrane candidate from an orthogonal-diagonal nanotexture: A molecular dynamics test, K Cai and Y Yang and J Shi and Z Zhong and QH Qin, APPLIED SURFACE SCIENCE, 558, 149955 (2021). (DOI: 10.1016/j.apsusc.2021.149955) (abstract)
Ionophobic nanopores enhancing the capacitance and charging dynamics in supercapacitors with ionic liquids, ZD Gan and YL Wang and M Wang and EL Gao and F Huo and WL Ding and HY He and SJ Zhang, JOURNAL OF MATERIALS CHEMISTRY A, 9, 15985-15992 (2021). (DOI: 10.1039/d1ta01818c) (abstract)
Molecular Insights into Water Vapor Adsorption and Interfacial Moisture Stability of Hybrid Perovskites for Robust Optoelectronics, SC Lin and C Chen and LL Zhao and MC Wang and JF Wang and HH Zhou and CY Zhao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 175, 121334 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121334) (abstract)
How wettability affects boiling heat transfer: A three-dimensional analysis with surface potential energy, P Bai and LP Zhou and XN Huang and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 175, 121391 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121391) (abstract)
Dislocation nucleation and segregation under adhesive contact of a nano-asperity coating on a crystalline solid, ST Choi and NT Mai and VP Nguyen, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 89, 104311 (2021). (DOI: 10.1016/j.euromechsol.2021.104311) (abstract)
Shear band healing in amorphous materials by small-amplitude oscillatory shear deformation, NV Priezjev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 566, 120874 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120874) (abstract)
Investigation of hydration of potassium carbonate via reactive force- field molecular dynamics simulations, JQ Lin and Q Zhao and HT Huang and YM Xiao, JOURNAL OF ENERGY STORAGE, 39, 102601 (2021). (DOI: 10.1016/j.est.2021.102601) (abstract)
Structure, dynamics and mechanical properties evolution of calcium silicate hydrate induced by dehydration and dehydroxylation, J Yang and W Zhang and DS Hou and GZ Zhang and QJ Ding, CONSTRUCTION AND BUILDING MATERIALS, 291, 123327 (2021). (DOI: 10.1016/j.conbuildmat.2021.123327) (abstract)
Columnar grain-driven plasticity and cracking in nanotwinned FCC metals, QJL Fang and F Sansoz, ACTA MATERIALIA, 212, 116925 (2021). (DOI: 10.1016/j.actamat.2021.116925) (abstract)
Microelasticity model of random alloys. Part I: mean square displacements and stresses, PA Geslin and D Rodney, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 153, 104479 (2021). (DOI: 10.1016/j.jmps.2021.104479) (abstract)
Tunable local and global piezopotential properties of graded InGaN nanowires, J Zhang, NANO ENERGY, 86, 106125 (2021). (DOI: 10.1016/j.nanoen.2021.106125) (abstract)
Revealing the Impact of Hierarchical Pore Organization in Supercapacitor Electrodes by Coupling Ionic Dynamics at Micro- and Macroscales, M Dvoyashkin and D Leistenschneider and JD Evans and M Sander and L Borchardt, ADVANCED ENERGY MATERIALS, 11, 2100700 (2021). (DOI: 10.1002/aenm.202100700) (abstract)
A theoretical study of wrinkle propagation in graphene with flower-like grain boundaries, ZH Zhao and YF Wang and CG Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11917-11930 (2021). (DOI: 10.1039/d1cp01254a) (abstract)
Properties of irradiated sodium borosilicate glasses from experiment and atomistic simulations, ML Sun and S Jahn and HB Peng and XY Zhang and TS Wang and PM Kowalski, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 4479-4491 (2021). (DOI: 10.1111/jace.17830) (abstract)
Analysis of two-level systems and mechanical loss in amorphous ZrO2-doped Ta2O5 by non-cage-breaking and cage-breaking transitions, J Jiang and AS Mishkin and K Prasai and R Zhang and M Yazback and R Bassiri and MM Fejer and HP Cheng, JOURNAL OF CHEMICAL PHYSICS, 154, 174502 (2021). (DOI: 10.1063/5.0046332) (abstract)
Transitional flaw size sensitivity of amorphous silica nanostructures analyzed by ReaxFF/SiO based molecular dynamics, J Park and K Kirane, JOURNAL OF APPLIED PHYSICS, 129, 175103 (2021). (DOI: 10.1063/5.0044840) (abstract)
Diffusion of High-Temperature and High-Pressure CH4 Gas in SiO2 Nanochannels, SH Cui and JF Fu and ML Guo and ZX Zhao and CZ Sun and YJ Wang, FRONTIERS IN ENERGY RESEARCH, 9, 667640 (2021). (DOI: 10.3389/fenrg.2021.667640) (abstract)
Theoretical analysis of high strength and anti-buckling of three- dimensional carbon honeycombs under shear loading, S Zhang and YB Zhu and FC Wang and XY Liu and HA Wu and SN Luo, COMPOSITES PART B-ENGINEERING, 219, 108967 (2021). (DOI: 10.1016/j.compositesb.2021.108967) (abstract)
Investigation of thermal properties of crystalline alpha quartz by employing different interatomic potentials: A molecular dynamic study, F Molaei and MS Moghadam and S Nouri, PHYSICS OF THE EARTH AND PLANETARY INTERIORS, 316, 106724 (2021). (DOI: 10.1016/j.pepi.2021.106724) (abstract)
Study on hydrogen-affected interaction between dislocation and grain boundary by MD simulation, JW Chen and YX Zhu and MS Huang and L Zhao and S Liang and ZH Li, COMPUTATIONAL MATERIALS SCIENCE, 196, 110562 (2021). (DOI: 10.1016/j.commatsci.2021.110562) (abstract)
Molecular dynamics of dissolution of a 36-chain cellulose I beta microfibril at different temperatures above the critical pressure of water, JL Bregado and FW Tavares and AR Secchi and ISV Segtovich, JOURNAL OF MOLECULAR LIQUIDS, 336, 116271 (2021). (DOI: 10.1016/j.molliq.2021.116271) (abstract)
Tetranucleosome Interactions Drive Chromatin Folding, W Alvarado and J Moller and AL Ferguson and JJ de Pablo, ACS CENTRAL SCIENCE, 7, 1019-1027 (2021). (DOI: 10.1021/acscentsci.1c00085) (abstract)
Atomistic investigation of mechanical response and deformation mechanism of BCC Ta under double shock loading, D Wu and YX Zhu and L Zhao and MS Huang and ZH Li, JOURNAL OF APPLIED PHYSICS, 129, 175110 (2021). (DOI: 10.1063/5.0040761) (abstract)
Thermal transport dynamics in active heat transfer fluids (AHTF), W Peng and A Chandra and P Keblinski and JL Moran, JOURNAL OF APPLIED PHYSICS, 129, 174702 (2021). (DOI: 10.1063/5.0047283) (abstract)
Role of pre-existing dislocations on the shock compression and spall behavior in single-crystal copper at atomic scales, K Ma and J Chen and AM Dongare, JOURNAL OF APPLIED PHYSICS, 129, 175901 (2021). (DOI: 10.1063/5.0040802) (abstract)
Inverse design of equilibrium cluster fluids applied to a physically informed model, BA Lindquist, JOURNAL OF CHEMICAL PHYSICS, 154, 174907 (2021). (DOI: 10.1063/5.0048812) (abstract)
Shadow Hamiltonian in classical NVE molecular dynamics simulations involving Coulomb interactions, KD Hammonds and DM Heyes, JOURNAL OF CHEMICAL PHYSICS, 154, 174102 (2021). (DOI: 10.1063/5.0048194) (abstract)
Microstructural mechanisms of tuning the deformation behaviors in annealed metallic glasses, MF Li and DP Wang and B Malomo and L Yang, JOURNAL OF ALLOYS AND COMPOUNDS, 876, 160029 (2021). (DOI: 10.1016/j.jallcom.2021.160029) (abstract)
Zn-Fe Flower-like nanoparticles growth by gas condensation, H Lamsaf and V Lenzi and L Marques and L Rebouta and S Carvalho and LF Ballesteros and MA Cerqueira and JA Teixeira and L Pastrana and SV Calderon, MATERIALS LETTERS, 297, 129916 (2021). (DOI: 10.1016/j.matlet.2021.129916) (abstract)
Fast crystal growth at ultra-low temperatures, Q Gao and JD Ai and SX Tang and MH Li and YS Chen and JP Huang and H Tong and L Xu and LM Xu and H Tanaka and P Tan, NATURE MATERIALS, 20, 1431-+ (2021). (DOI: 10.1038/s41563-021-00993-6) (abstract)
Predicting hydration layers on surfaces using deep learning, YS Ranawat and YM Jaques and AS Foster, NANOSCALE ADVANCES, 3, 3447-3453 (2021). (DOI: 10.1039/d1na00253h) (abstract)
Glassy and ballistic dynamics in collision cascades in amorphous TiO2: Combined molecular dynamics and Monte Carlo based studies across energy scales, A Holm and SG Mayr, PHYSICAL REVIEW B, 103, 174201 (2021). (DOI: 10.1103/PhysRevB.103.174201) (abstract)
Site dependence of surface dislocation nucleation in ceramic nanoparticles, J Amodeo and E Maras and D Rodney, NPJ COMPUTATIONAL MATERIALS, 7, 60 (2021). (DOI: 10.1038/s41524-021-00530-8) (abstract)
Ionic liquid electrospray behavior in a hybrid emitter electrospray thruster, JR Zhang and GBA Cai and A Shahzad and XH Liu and WZ Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 175, 121369 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121369) (abstract)
Effect of Stress State on Phase Stability and Ionic Transport in the Solid Electrolyte Li7La3Zr2O12, S Monismith and JM Qu, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 10777-10785 (2021). (DOI: 10.1021/acs.jpcc.1c02149) (abstract)
Mechanical properties of PtS2 monolayer with rectangular defects: A molecular dynamics study, X Chang and YY Ji and HC Li, COMPUTATIONAL MATERIALS SCIENCE, 196, 110552 (2021). (DOI: 10.1016/j.commatsci.2021.110552) (abstract)
Strong strain hardening in graphene/nanotwinned metal composites revealed by molecular dynamics simulations, C Zhang and C Lu and G Michal and JQ Li and R Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 201, 106460 (2021). (DOI: 10.1016/j.ijmecsci.2021.106460) (abstract)
A novel theoretical model for predicting the optimum number of layers of multiwall carbon nanotube for reinforcing iron and molecular dynamics investigation of the failure mechanism of multi-grained matrix, R Ishraaq and M Rashid and SM Nahid, COMPUTATIONAL MATERIALS SCIENCE, 196, 110558 (2021). (DOI: 10.1016/j.commatsci.2021.110558) (abstract)
From brittle to ductile transition: The influence of oxygen on mechanical properties of metallic glasses, JC Zhang and XY Wang and M Li, JOURNAL OF ALLOYS AND COMPOUNDS, 876, 160023 (2021). (DOI: 10.1016/j.jallcom.2021.160023) (abstract)
Molecular dynamics simulations of chiral recognition of drugs by amylose polymers coated on amorphous silica, XY Wang and CJ Jameson and S Murad, MOLECULAR PHYSICS, 119 (2021). (DOI: 10.1080/00268976.2021.1922772) (abstract)
Vitrification is a spontaneous non-equilibrium transition driven by osmotic pressure, JG Wang and RN Zia, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 184002 (2021). (DOI: 10.1088/1361-648X/abeec0) (abstract)
Density-functional-theory approach to the Hamiltonian adaptive resolution simulation method, LA Baptista and RC Dutta and M Sevilla and M Heidari and R Potestio and K Kremer and R Cortes-Huerto, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 184003 (2021). (DOI: 10.1088/1361-648X/abed1d) (abstract)
Simulations and experiments of phase separation in binary dusty plasmas, S Schutt and A Melzer, PHYSICAL REVIEW E, 103, 053203 (2021). (DOI: 10.1103/PhysRevE.103.053203) (abstract)
Atomic-level engineering of anisotropically nanoporous graphyne membranes for efficient water desalination, A Nematipour and E Houshfar and MMS Fakhrabadi, APPLIED SURFACE SCIENCE, 559, 149977 (2021). (DOI: 10.1016/j.apsusc.2021.149977) (abstract)
Reverse osmotic characteristics and mechanism of pillared graphene membranes for water desalination, ZC Zhang and Z Liu and MN Wang and FJ Zhang and ZQ Zhang, ACTA PHYSICA SINICA, 70, 098201 (2021). (DOI: 10.7498/aps.70.20201764) (abstract)
Investigating mechanical properties and thermal conductivity of 2D carbon-based materials by computational experiments, LFC Pereira, COMPUTATIONAL MATERIALS SCIENCE, 196, 110493 (2021). (DOI: 10.1016/j.commatsci.2021.110493) (abstract)
Sequence-Engineering Polyethylene-Polypropylene Copolymers with High Thermal Conductivity Using a Molecular-Dynamics-Based Genetic Algorithm, TH Zhou and ZH Wu and HK Chilukoti and F Muller-Plathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3772-3782 (2021). (DOI: 10.1021/acs.jctc.1c00134) (abstract)
Atomic-scale investigation of creep behavior and deformation mechanism in nanocrystalline FeCrAl alloys, H Yao and TZ Ye and WS Yu and PF Wang and JM Wu and YW Wu and P Chen, MATERIALS & DESIGN, 206, 109766 (2021). (DOI: 10.1016/j.matdes.2021.109766) (abstract)
Anharmonic effect on the thermally activated migration of {10(1)over- bar2} twin interfaces in magnesium, Y Sato and T Swinburne and S Ogata and D Rodney, MATERIALS RESEARCH LETTERS, 9, 231-238 (2021). (DOI: 10.1080/21663831.2021.1875079) (abstract)
Mesoscale phase separation of chromatin in the nucleus, G Bajpai and DA Pavlov and D Lorber and T Volk and S Safran, ELIFE, 10, e63976 (2021). (DOI: 10.7554/eLife.63976) (abstract)
Phonon thermal conductivity of the stanene/hBN van der Waals heterostructure, MH Rahman and MS Islam and MS Islam and EH Chowdhury and P Bose and R Jayan and MM Islam, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11028-11038 (2021). (DOI: 10.1039/d1cp00343g) (abstract)
Multiscale simulations of the hydration shells surrounding spherical Fe3O4 nanoparticles and effect on magnetic properties, HS Liu and P Siani and E Bianchetti and JJ Zhao and C Di Valentin, NANOSCALE, 13, 9293-9302 (2021). (DOI: 10.1039/d1nr01014j) (abstract)
The effects of vacancies and their mobility on the dynamic heterogeneity in 1,3-dimethylimidazolium hexafluorophosphate organic ionic plastic crystals, H Park and CB Park and BJ Sung, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11980-11989 (2021). (DOI: 10.1039/d1cp00952d) (abstract)
The influence of spacer composition on thermomechanical properties, crystallinity, and morphology in ionene segmented copolymers, NT Liesen and M Wang and M Taghavimehr and JS Lee and R Montazami and LM Hall and MD Green, SOFT MATTER, 17, 5508-5523 (2021). (DOI: 10.1039/d1sm00501d) (abstract)
Physical modeling of multivalent interactions in the nuclear pore complex, LK Davis and A Saric and BW Hoogenboom and A Zilman, BIOPHYSICAL JOURNAL, 120, 1565-1577 (2021). (DOI: 10.1016/j.bpj.2021.01.039) (abstract)
Thickness- and temperature-dependent Gruneisen parameter in thin films, YC Jiang and S Sun and TY Zhang, NANOSCALE, 13, 9853-9863 (2021). (DOI: 10.1039/d1nr01164b) (abstract)
Understanding the ionic activity and conductivity value differences between random copolymer electrolytes and block copolymer electrolytes of the same chemistry, MV Ramos-Garces and K Li and Q Lei and D Bhattacharya and S Kole and QT Zhang and J Strzalka and PP Angelopoulou and G Sakellariou and R Kumar and CG Arges, RSC ADVANCES, 11, 15078-15084 (2021). (DOI: 10.1039/d1ra02519h) (abstract)
The impact of alloying on defect-free nanoparticles exhibiting softer but tougher behavior, A Bisht and RK Koju and YS Qi and J Hickman and Y Mishin and E Rabkin, NATURE COMMUNICATIONS, 12, 2515 (2021). (DOI: 10.1038/s41467-021-22707-x) (abstract)
Assessment of Hydrate Formation, Storage Capacity, and Transport Properties of Methane and Carbon Dioxide through Functionalized Carbon Nanotube Membranes, M Shahbabaei and D Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 10011-10026 (2021). (DOI: 10.1021/acs.jpcc.1c00337) (abstract)
Heterogeneous Interactions of Prevalent Indoor Oxygenated Organic Compounds on Hydroxylated SiO2 Surfaces, LB Huang and ES Frank and M Shrestha and S Riahi and DJ Tobias and VH Grassian, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 55, 6623-6630 (2021). (DOI: 10.1021/acs.est.1c00067) (abstract)
LAMMPS implementation of rapid artificial neural network derived interatomic potentials, D Dickel and M Nitol and CD Barrett, COMPUTATIONAL MATERIALS SCIENCE, 196, 110481 (2021). (DOI: 10.1016/j.commatsci.2021.110481) (abstract)
Laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations, S Locker and S Goyal and ME McKenzie and SK Sundaram and C Ungaro, SCIENTIFIC REPORTS, 11, 9519 (2021). (DOI: 10.1038/s41598-021-88686-7) (abstract)
Analyzing Dynamical Disorder for Charge Transport in Organic Semiconductors via Machine Learning, P Reiser and M Konrad and A Fediai and S Leon and W Wenzel and P Friederich, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3750-3759 (2021). (DOI: 10.1021/acs.jctc.1c00191) (abstract)
A molecular dynamics study of the effect of functional groups and side chain on adsorption of alcoholic surfactant and interfacial thermal transport, YT Guo and D Surblys and H Matsubara and T Ohara, JOURNAL OF MOLECULAR LIQUIDS, 335, 116243 (2021). (DOI: 10.1016/j.molliq.2021.116243) (abstract)
Mechanical properties and deformation mechanisms of surface-modified 6H-silicon carbide, ZH Wu and LC Zhang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 90, 58-65 (2021). (DOI: 10.1016/j.jmst.2021.02.028) (abstract)
Molecular dynamics study on atomic elastic stiffness at mode I crack along bi-metal interface, K Yashiro, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20200124 (2021). (DOI: 10.1098/rsta.2020.0124) (abstract)
An atomistic study of defect energetics and diffusion with respect to composition and temperature in gamma U and gamma U-Mo alloys, G Park and B Beeler and MA Okuniewski, JOURNAL OF NUCLEAR MATERIALS, 552, 152970 (2021). (DOI: 10.1016/j.jnucmat.2021.152970) (abstract)
Molecular packing analysis of the crystal smectic E phase of a benzothieno-benzothiophene derivative by a combined experimental / computational approach, S Hofer and W Bodlos and J Novak and A Sanzone and L Beverina and R Resel, LIQUID CRYSTALS, 48, 1888-1896 (2021). (DOI: 10.1080/02678292.2021.1907626) (abstract)
A novel shift in the glass transition temperature of polymer nanocomposites: a molecular dynamics simulation study, RAA Khan and X Chen and HK Qi and JH Huang and MB Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 12216-12225 (2021). (DOI: 10.1039/d1cp00321f) (abstract)
Interfacial, Electroviscous, and Nonlinear Dielectric Effects on Electrokinetics at Highly Charged Surfaces, M Rezaei and BG Mitterwallner and P Loche and Y Uematsu and RR Netz and DJ Bonthuis, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4767-4778 (2021). (DOI: 10.1021/acs.jpcb.0c11280) (abstract)
Dynamic Nature of High-Pressure Ice VII, QJ Ye and L Zhuang and XZ Li, PHYSICAL REVIEW LETTERS, 126, 185501 (2021). (DOI: 10.1103/PhysRevLett.126.185501) (abstract)
Effects of order and disorder on the defect evolution of NiFe binary alloys from atomistic simulations, GJ Ge and FD Chen and XB Tang and CY Li and J Gao and SY Li and ZL Geng, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 498, 27-33 (2021). (DOI: 10.1016/j.nimb.2021.04.012) (abstract)
Cross-Linking Methodology for Fully Atomistic Models of Hydroxyl- Terminated Polybutadiene and Determination of Mechanical Properties, GM Tow and EJ Maginn, MACROMOLECULES, 54, 4488-4496 (2021). (DOI: 10.1021/acs.macromol.1c00228) (abstract)
Temperature-Controlled Reconfigurable Nanoparticle Binary Superlattices, RF Mao and E Pretti and J Mittal, ACS NANO, 15, 8466-8473 (2021). (DOI: 10.1021/acsnano.0c10874) (abstract)
Molecular Dynamics Simulations of the Motions of Droplets with Embedded Nanoparticles on Wettability Gradient Surfaces, YF Ni and Q Tong, ACS APPLIED NANO MATERIALS, 4, 5548-5552 (2021). (DOI: 10.1021/acsanm.1c01020) (abstract)
Statistical abundance and stability of carbon nanostructures by combined condensation-annealing molecular dynamics simulations, A Allouch and J Mougenot and S Prasanna and A Michau and M Seydou and F Maurel and P Brault and K Hassouni, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1201, 113252 (2021). (DOI: 10.1016/j.comptc.2021.113252) (abstract)
Wettability of a surface engraved with the periodic nanoscale trenches: Effects of geometry and pressure, ZQ Zhang and MD Zhao and Y Ahn and J Jang, JOURNAL OF MOLECULAR LIQUIDS, 335, 116276 (2021). (DOI: 10.1016/j.molliq.2021.116276) (abstract)
Molecular dynamics study on viscosities of sub/supercritical n-decane, n-undecane and n-dodecane, XM Yang and ML Zhang and Y Gao and JX Cui and BY Cao, JOURNAL OF MOLECULAR LIQUIDS, 335, 116180 (2021). (DOI: 10.1016/j.molliq.2021.116180) (abstract)
Stress based multi-contact model for discrete-element simulations, K Giannis and C Schilde and JH Finke and A Kwade and MA Celigueta and K Taghizadeh and S Luding, GRANULAR MATTER, 23, 17 (2021). (DOI: 10.1007/s10035-020-01060-8) (abstract)
The shape memory properties of multi-layer graphene reinforced poly(L-lactide-co-epsilon-caprolactone) by an atomistic investigation, XJ Zhang and QS Yang and JJ Shang and X Liu and JS Leng, SMART MATERIALS AND STRUCTURES, 30, 055005 (2021). (DOI: 10.1088/1361-665X/abeef9) (abstract)
Anisotropic interaction between self-interstitial atoms and 1/2<111> dislocation loops in tungsten, H Wang and K Xu and D Wang and N Gao and YH Li and S Jin and XL Shu and LY Liang and GH Lu, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 64, 257012 (2021). (DOI: 10.1007/s11433-020-1676-y) (abstract)
Rotation-induced axial oscillation of a composite nanoconvertor at low temperature, B Song and K Cai and J Shi and QH Qin, JOURNAL OF VIBRATION AND CONTROL, 27, 1113-1122 (2021). (DOI: 10.1177/1077546320937112) (abstract)
Effect of variation in inclination angle of 5 tilt grain boundary on the shock response of Ni bicrystals, T Konnur and KV Reddy and S Pal, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 358 (2021). (DOI: 10.1007/s00339-021-04502-z) (abstract)
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An atomistic simulation on the tensile and compressive deformation mechanisms of nano-polycrystalline Ti, H Zhang and AQ Pan and RY Hei and P Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 362 (2021). (DOI: 10.1007/s00339-021-04522-9) (abstract)
Thermal Conductivity of Ordered Porous Structures Coupling Gas and Solid Phases: A Molecular Dynamics Study, D Niu and HT Gao, MATERIALS, 14, 2221 (2021). (DOI: 10.3390/ma14092221) (abstract)
Efficient CH4/CO2 Gas Mixture Separation through Nanoporous Graphene Membrane Designs, N Razmara and A Kirch and JR Meneghini and CR Miranda, ENERGIES, 14, 2488 (2021). (DOI: 10.3390/en14092488) (abstract)
Quantitative prediction of flow dynamics and mechanical retention of surface-altered red blood cells through a splenic slit, XJ Qi and S Wang and SH Ma and KQ Han and XJ Li, PHYSICS OF FLUIDS, 33, 051902 (2021). (DOI: 10.1063/5.0050747) (abstract)
Enhancement of Diffusion Assisted Bonding of the Bimetal Composite of Austenitic/Ferric Steels via Intrinsic Interlayers, CW He and GS Pan and L Xie and Q Peng, MATERIALS, 14, 2416 (2021). (DOI: 10.3390/ma14092416) (abstract)
Influence of Temperature on Void Collapse in Single Crystal Nickel under Hydrostatic Compression, MRG Prasad and A Neogi and N Vajragupta and R Janisch and A Hartmaier, MATERIALS, 14, 2369 (2021). (DOI: 10.3390/ma14092369) (abstract)
Frenkel pairs cause elastic softening in zirconia: theory and experiments, R Kathiria and DE Wolf and R Raj and M Jongmanns, NEW JOURNAL OF PHYSICS, 23, 053013 (2021). (DOI: 10.1088/1367-2630/abf704) (abstract)
Comparison of the Hi-C, GAM and SPRITE methods using polymer models of chromatin, L Fiorillo and F Musella and R Kempfer and AM Chiariello and S Bianco and A Kukalev and I Irastorza-Azcarate and A Esposito and M Conte and A Prisco and A Pombo and M Nicodemi and A Abraham, NATURE METHODS, 18, 482-+ (2021). (DOI: 10.1038/s41592-021-01135-1) (abstract)
Topological tuning of DNA mobility in entangled solutions of supercoiled plasmids, J Smrek and J Garamella and R Robertson-Anderson and D Michieletto, SCIENCE ADVANCES, 7, eabf9260 (2021). (DOI: 10.1126/sciadv.abf9260) (abstract)
Molecular Dynamics Simulation of High-Temperature Creep Behavior of Nickel Polycrystalline Nanopillars, X Xu and P Binkele and W Verestek and S Schmauder, MOLECULES, 26, 2606 (2021). (DOI: 10.3390/molecules26092606) (abstract)
Molecular-Level Investigation of Cycloaliphatic Epoxidised Ionic Liquids as a New Generation of Monomers for Versatile Poly(Ionic Liquids), B Demir and G Perli and KY Chan and J Duchet-Rumeau and S Livi, POLYMERS, 13, 1512 (2021). (DOI: 10.3390/polym13091512) (abstract)
The evolution of radiation-induced point defects near symmetrical tilt Sigma 5 (310) < 001 > grain boundary in pure delta-plutonium: A molecular dynamics study, YZ Wang and WB Liu and JH Zhang and Y Di and PH Chen, NUCLEAR ENGINEERING AND TECHNOLOGY, 53, 1587-1592 (2021). (DOI: 10.1016/j.net.2020.11.001) (abstract)
Calculation Methods of Solution Chemical Potential and Application in Emulsion Microencapsulation, BK Xu and XD Liu and B Zhou, MOLECULES, 26, 2991 (2021). (DOI: 10.3390/molecules26102991) (abstract)
Virtual Experiments of Particle Mixing Process with the SPH-DEM Model, SY Zhu and CL Wu and HM Yin, MATERIALS, 14, 2199 (2021). (DOI: 10.3390/ma14092199) (abstract)
Mesoscale Simulation of Bacterial Chromosome and Cytoplasmic Nanoparticles in Confinement, S Yu and JX Wu and XL Meng and RZ Chu and X Li and GG Wu, ENTROPY, 23, 542 (2021). (DOI: 10.3390/e23050542) (abstract)
Helium Effects on the Mechanical Properties of Nanocrystalline Fe: Based on Molecular Dynamics, CP Xu and DY Yang, CRYSTALS, 11, 532 (2021). (DOI: 10.3390/cryst11050532) (abstract)
Preparation and Mechanical Properties of Layered Cu/Gr Composite Film, QF Li and ZB Qin and JY Chen and DH Xia and YD Deng and YW Zhang and Z Wu and WB Hu, COATINGS, 11, 502 (2021). (DOI: 10.3390/coatings11050502) (abstract)
Hydroxylapatite and Related Minerals in Bone and Dental Tissues: Structural, Spectroscopic and Mechanical Properties from a Computational Perspective, G Ulian and D Moro and G Valdre, BIOMOLECULES, 11, 728 (2021). (DOI: 10.3390/biom11050728) (abstract)
Molecular Dynamics of Janus Nanodimers Dispersed in Lamellar Phases of a Block Copolymer, JJ Burgos-Marmol and A Patti, POLYMERS, 13, 1524 (2021). (DOI: 10.3390/polym13091524) (abstract)
Dislocation-toughened ceramics, L Porz and AJ Klomp and XF Fang and N Li and C Yildirim and C Detlefs and E Bruder and M Hofling and W Rheinheimer and EA Patterson and P Gao and K Durst and A Nakamura and K Albe and H Simons and J Rodel, MATERIALS HORIZONS, 8, 1528-1537 (2021). (DOI: 10.1039/d0mh02033h) (abstract)
Updates on Testing Microprocessors Effectively, H Quinn and K Gnawali and S Tragoudas, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 68, 842-849 (2021). (DOI: 10.1109/TNS.2021.3072335) (abstract)
A Multiscale Investigation on the Thermal Transport in Polydimethylsiloxane Nanocomposites: Graphene vs. Borophene, A Di Pierro and B Mortazavi and H Noori and T Rabczuk and A Fina, NANOMATERIALS, 11, 1252 (2021). (DOI: 10.3390/nano11051252) (abstract)
Adjustable capillary imbibition enhancement in double-walled nanotubes with concentric tube length difference, YC Lu and YJ Wang and JG Chen, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2021, 053204 (2021). (DOI: 10.1088/1742-5468/abfcb4) (abstract)
Mechanical property and deformation mechanism of gold nanowire with non-uniform distribution of twinned boundaries: A molecular dynamics simulation study*, QX Xiao and ZY Hou and C Li and Y Niu, CHINESE PHYSICS B, 30, 056101 (2021). (DOI: 10.1088/1674-1056/abd162) (abstract)
Atomistic Simulations of Defect Production in Monolayer and Bulk Hexagonal Boron Nitride under Low- and High-Fluence Ion Irradiation, S Ghaderzadeh and S Kretschmer and M Ghorbani-Asl and G Hlawacek and AV Krasheninnikov, NANOMATERIALS, 11, 1214 (2021). (DOI: 10.3390/nano11051214) (abstract)
Morphologies of a spherical bimodal polyelectrolyte brush induced by polydispersity and solvent selectivity*, QH Hao and J Cheng, CHINESE PHYSICS B, 30, 068201 (2021). (DOI: 10.1088/1674-1056/abd7d2) (abstract)
Influence of temperature and alloying elements on the threshold displacement energies in concentrated Ni-Fe-Cr alloys, SJ Zhao, CHINESE PHYSICS B, 30, 056111 (2021). (DOI: 10.1088/1674-1056/abf10d) (abstract)
Modifying mechanical properties of silicon dioxide using porous graphene: molecular dynamics simulations, YT Zhao and GH Xie and JL Zhao and CY Wang and C Tang, MATERIALS RESEARCH EXPRESS, 8, 055012 (2021). (DOI: 10.1088/2053-1591/ac017b) (abstract)
Accurate Deep Potential model for the Al-Cu-Mg alloy in the full concentration space, WR Jiang and YZ Zhang and LF Zhang and H Wang, CHINESE PHYSICS B, 30, 050706 (2021). (DOI: 10.1088/1674-1056/abf134) (abstract)
Carbonation Reaction Mechanisms of Portlandite Predicted from Enhanced Ab Initio Molecular Dynamics Simulations, SM Mutisya and AG Kalinichev, MINERALS, 11, 509 (2021). (DOI: 10.3390/min11050509) (abstract)
Molecular Dynamics Investigation of the Deformation Mechanism of Gold with Variations in Mold Profiles during Nanoimprinting, A Gaikwad and S Desai, MATERIALS, 14, 2548 (2021). (DOI: 10.3390/ma14102548) (abstract)
Molecular Dynamics Simulation of Fracture at a Polymer and Metal Oxide Joining Interface, T Kinjo and H Yoneyama and K Umemoto, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 94, 1563-1570 (2021). (DOI: 10.1246/bcsj.20200387) (abstract)
Application of Neural Networks for Modeling Shock-Wave Processes in Aluminum, NA Gracheva and MV Lekanov and AE Mayer and EV Fomin, MECHANICS OF SOLIDS, 56, 326-342 (2021). (DOI: 10.3103/S0025654421030031) (abstract)
Signatures of self-interstitials in laser-melted and regrown silicon, T Menold and M Ametowobla and JH Werner, AIP ADVANCES, 11, 055212 (2021). (DOI: 10.1063/5.0050161) (abstract)
Influence of thermalization protocol on Poiseuille flow of confined soft glass, V Vaibhav and P Chaudhuri, PHYSICS OF FLUIDS, 33, 053103 (2021). (DOI: 10.1063/5.0045302) (abstract)
Simple pair-potentials and pseudo-potentials for warm-dense matter applications, MWC Dharma-wardana, PHYSICS OF PLASMAS, 28, 052108 (2021). (DOI: 10.1063/5.0047642) (abstract)
Molecular dynamics study on the fracture mechanism in bimodal nanotwinned Cu with a composite structure, F Zhang and YR Zhi and G Li and C Xun and DS Zhu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 370 (2021). (DOI: 10.1007/s00339-021-04534-5) (abstract)
NUMERICAL SIMULATION OF FRACTURE OF NANOCRYSTALS OF THE TiAl3 INTERMETALLIC COMPOUND BY THE MOLECULAR DYNAMICS METHOD, SP Kiselev, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 62, 411-418 (2021). (DOI: 10.1134/S002189442103007X) (abstract)
Roadmap on dynamics of molecules and clusters in the gas phase, H Zettergren and A Domaracka and T Schlatholter and P Bolognesi and S Diaz-Tendero and M Labuda and S Tosic and S Maclot and P Johnsson and A Steber and D Tikhonov and MC Castrovilli and L Avaldi and S Bari and AR Milosavljevic and A Palacios and S Faraji and DG Piekarski and P Rousseau and D Ascenzi and C Romanzin and E Erdmann and M Alcami and J Kopyra and P Limao-Vieira and J Kocisek and J Fedor and S Albertini and M Gatchell and H Cederquist and HT Schmidt and E Gruber and LH Andersen and O Heber and Y Toker and K Hansen and JA Noble and C Jouvet and C Kjaer and SB Nielsen and E Carrascosa and J Bull and A Candian and A Petrignani, EUROPEAN PHYSICAL JOURNAL D, 75, 152 (2021). (DOI: 10.1140/epjd/s10053-021-00155-y) (abstract)
Friction reduction in a nanochannel with grafted poly(N-isopropylacrylamide) oligomers: A molecular dynamics study, O Saleki and A Moosavi and SK Hannani, PHYSICS OF FLUIDS, 33, 052004 (2021). (DOI: 10.1063/5.0050658) (abstract)
MECHANICAL PROPERTIES OF NANOCRACKS IN HYBRID GRAPHENE/HEXAGONAL BORON NITRIDE SHEETS, N Li and N Ding and T Jiang and L Liu and F Zairi, JOURNAL OF MECHANICS OF MATERIALS AND STRUCTURES, 16, 311-326 (2021). (DOI: 10.2140/jomms.2021.16.311) (abstract)
Catalyst-free synthesis and mechanical characterization of TaC nanowires, SL Wang and L Ma and JL Mead and SP Ju and GD Li and H Huang, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 64, 254612 (2021). (DOI: 10.1007/s11433-020-1672-7) (abstract)
Influence of Fabric on Stress Distribution in Gap-Graded Soil, A Sufian and M Artigaut and T Shire and C O'Sullivan, JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING, 147, 04021016 (2021). (DOI: 10.1061/(ASCE)GT.1943-5606.0002487) (abstract)
Stabilities and catapults of truncated carbon nanocones, SH Dong and J Liu and ZY Zhang and YH Li and RY Huang and JH Zhao, NANOTECHNOLOGY, 32, 185705 (2021). (DOI: 10.1088/1361-6528/abdf04) (abstract)
Deep learning model to predict fracture mechanisms of graphene, AJ Lew and CH Yu and YC Hsu and MJ Buehler, NPJ 2D MATERIALS AND APPLICATIONS, 5, 48 (2021). (DOI: 10.1038/s41699-021-00228-x) (abstract)
Formation and internal ordering of periodic microphases in colloidal models with competing interactions, H Serna and AD Pozuelo and EG Noya and WT Gozdz, SOFT MATTER, 17, 4957-4968 (2021). (DOI: 10.1039/d1sm00445j) (abstract)
Gas generation mechanisms of bituminous coal under shear stress based on ReaxFF molecular dynamics simulation, J Wang and QL Hou and FG Zeng and GJ Guo, FUEL, 298, 120240 (2021). (DOI: 10.1016/j.fuel.2021.120240) (abstract)
Distribution characteristics of phosphoric acid and PTFE binder on Pt/C surfaces in high-temperature polymer electrolyte membrane fuel cells: Molecular dynamics simulation approach, SH Kwon and SY Lee and HJ Kim and SS Jang and SG Lee, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 17295-17305 (2021). (DOI: 10.1016/j.ijhydene.2021.01.218) (abstract)
Theoretical and computational methods for accelerated materials discovery, NA Zarkevich, MODERN PHYSICS LETTERS B, 35, 2130003 (2021). (DOI: 10.1142/S0217984921300039) (abstract)
Probing residual stress evolution of titanium alloy due to belt grinding based on molecular dynamics method, K Zhou and JF Liu and GJ Xiao and Y Huang and KK Song and JY Xu and BQ Chen, JOURNAL OF MANUFACTURING PROCESSES, 66, 446-459 (2021). (DOI: 10.1016/j.jmapro.2021.04.043) (abstract)
Local structure analysis of low-temperature neutron pair distribution function coupled with molecular dynamics simulations of CH4 and CO2 hydrates from 2 to 210 K, BR Cladek and SM Everett and MT McDonnell and DG Kizzire and MG Tucker and DJ Keffer and CJ Rawn, FUEL, 299, 120908 (2021). (DOI: 10.1016/j.fuel.2021.120908) (abstract)
Mechanical properties of single-walled penta-graphene-based nanotubes: A DFT and Classical molecular dynamics study, JM De Sousa and AL Aguiar and EC Girao and AF Fonseca and VR Coluci and DS Galvao, CHEMICAL PHYSICS, 547, 111187 (2021). (DOI: 10.1016/j.chemphys.2021.111187) (abstract)
Coherent and incoherent effects of nanopores on thermal conductance in silicene, L Cui and GS Wei and Z Li and JJ Ma and XZ Du, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 167, 107009 (2021). (DOI: 10.1016/j.ijthermalsci.2021.107009) (abstract)
Atomistic Mechanism Underlying the Si(111)-(7 x 7) Surface Reconstruction Revealed by Artificial Neural-Network Potential, L Hu and B Huang and F Liu, PHYSICAL REVIEW LETTERS, 126, 176101 (2021). (DOI: 10.1103/PhysRevLett.126.176101) (abstract)
Plastic Deformation and Strengthening Mechanisms of Nanopolycrystalline Diamond, YB Wang and F Shi and JL Gasc and H Ohfuji and B Wen and T Yu and T Officer and N Nishiyama and T Shinmei and T Irifune, ACS NANO, 15, 8283-8294 (2021). (DOI: 10.1021/acsnano.0c08737) (abstract)
Atomistic modeling of meso-timescale processes with SEAKMC: A perspective and recent developments, S Hayakawa and J Isaacs and HR Medal and HX Xu, COMPUTATIONAL MATERIALS SCIENCE, 194, 110390 (2021). (DOI: 10.1016/j.commatsci.2021.110390) (abstract)
Atomistic simulations of syngas oxy-combustion in supercritical CO2, E Grajales-Gonzalez and M Monge-Palacios and SM Sarathy, JOURNAL OF CO2 UTILIZATION, 49, 101554 (2021). (DOI: 10.1016/j.jcou.2021.101554) (abstract)
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Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations, PM Piaggi and R Car, MOLECULAR PHYSICS, 119 (2021). (DOI: 10.1080/00268976.2021.1916634) (abstract)
Colloidal Nanospheres of Amorphous Selenium: Facile Synthesis, Size Control, and Optical Properties, HY Cheng and S Zhou and MH Xie and KD Gilroy and ZH Zhu and YN Xia, CHEMNANOMAT, 7, 620-625 (2021). (DOI: 10.1002/cnma.202100115) (abstract)
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Water mobility in MoS2 nanopores: effects of the dipole-dipole interaction on the physics of fluid transport, JPK Abal and MC Barbosa, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 12075-12081 (2021). (DOI: 10.1039/d1cp00613d) (abstract)
Phonon wave-packet simulations using the quantized definition of energy and a temperature-dependent phonon dispersion relation and phonon density of states, A Behbahanian and NA Roberts, PHYSICAL REVIEW E, 103, 043311 (2021). (DOI: 10.1103/PhysRevE.103.043311) (abstract)
Molecular Dynamics Simulation of the Coalescence and Melting Process of Cu and Ag Nanoparticles, H Guo and LF Zhang and Q Zhu and CJ Wang and G Chen and P Zhang, ADVANCES IN CONDENSED MATTER PHYSICS, 2021, 9945723 (2021). (DOI: 10.1155/2021/9945723) (abstract)
Quantification of Mono- and Multivalent Counterion-Mediated Bridging in Polyelectrolyte Brushes, TH Pial and HS Sachar and S Das, MACROMOLECULES, 54, 4154-4163 (2021). (DOI: 10.1021/acs.macromol.1c00328) (abstract)
Surface Topography Effects on Pool Boiling via Non-equilibrium Molecular Dynamics Simulations, AD Lavino and E Smith and M Magnini and OK Matar, LANGMUIR, 37, 5731-5744 (2021). (DOI: 10.1021/acs.langmuir.1c00779) (abstract)
A First Molecular Dynamics Study for Modeling the Microstructure and Mechanical Behavior of Si Nanopillars during Lithiation, F Shuang and KE Aifantis, ACS APPLIED MATERIALS & INTERFACES, 13, 21310-21319 (2021). (DOI: 10.1021/acsami.1c02977) (abstract)
Grain-Size-Governed Shear Failure Mechanism of Polycrystalline Methane Hydrates, HA Sveinsson and FL Ning and PQ Cao and B Fang and A Malthe- Sorenssen, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 10034-10042 (2021). (DOI: 10.1021/acs.jpcc.1c00901) (abstract)
Melting Point Depression and Phase Identification of Sugar Alcohols Encapsulated in ZIF Nanopores, H Kang and C Dames and JJ Urban, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 10001-10010 (2021). (DOI: 10.1021/acs.jpcc.1c00514) (abstract)
Characterization of MIPS in a suspension of repulsive active Brownian particles through dynamical features, J Martin-Roca and R Martinez and LC Alexander and AL Diez and DGAL Aarts and F Alarcon and J Ramirez and C Valeriani, JOURNAL OF CHEMICAL PHYSICS, 154, 164901 (2021). (DOI: 10.1063/5.0040141) (abstract)
Structure of plate-shape nanodiamonds synthesized from chloroadamantane-are they still diamonds?, S Stelmakh and K Skrobas and S Gierlotka and B Palosz, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 175002 (2021). (DOI: 10.1088/1361-648X/abe26a) (abstract)
Identification of critical nuclei in the rapid solidification via configuration heredity, Y Li and P Peng and DS Xu and R Yang, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 175701 (2021). (DOI: 10.1088/1361-648X/abe0e1) (abstract)
General relations to obtain the time-dependent heat capacity from isothermal simulations, L Klochko and J Baschnagel and JP Wittmer and AN Semenov, JOURNAL OF CHEMICAL PHYSICS, 154, 164501 (2021). (DOI: 10.1063/5.0046697) (abstract)
The atomic structure and dynamics at the CaCO3 vaterite-water interface: A classical molecular dynamics study, A Schuitemaker and P Raiteri and R Demichelis, JOURNAL OF CHEMICAL PHYSICS, 154, 164504 (2021). (DOI: 10.1063/5.0049483) (abstract)
Effects of interfaces on structure and dynamics of water droplets on a graphene surface: A molecular dynamics study, M Maurya and AK Metya and JK Singh and S Saito, JOURNAL OF CHEMICAL PHYSICS, 154, 164704 (2021). (DOI: 10.1063/5.0046817) (abstract)
Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanics, M Zheng and A Jaramillo-Botero and XH Ju and WA Goddard, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10909-10918 (2021). (DOI: 10.1039/d0cp05767c) (abstract)
Effect of the initial temperature on the shock response of Cu50Zr50 bulk metallic glass by molecular dynamics simulation, P Wen and B Demaske and DE Spearot and SR Phillpot and G Tao, JOURNAL OF APPLIED PHYSICS, 129, 165103 (2021). (DOI: 10.1063/5.0047133) (abstract)
Effects of Anisotropy and In-Plane Grain Boundary in Cu/Pd Multilayered Films with Cube-on-Cube and Twinned Interface, X Chen and SY Weng and X Yue and T Fu and XH Peng, NANOSCALE RESEARCH LETTERS, 16, 69 (2021). (DOI: 10.1186/s11671-021-03528-9) (abstract)
Automated Development of Molten Salt Machine Learning Potentials: Application to LiCl, G Sivaraman and JC Guo and L Ward and N Hoyt and M Williamson and I Foster and C Benmore and N Jackson, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 4278-4285 (2021). (DOI: 10.1021/acs.jpclett.1c00901) (abstract)
Thermal properties of KCl-MgCl2 eutectic salt for high-temperature heat transfer and thermal storage system, JF Lu and SF Yang and ZZ Rong and GCQ Pan and J Ding and SL Liu and XL Wei and WL Wang, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 228, 111130 (2021). (DOI: 10.1016/j.solmat.2021.111130) (abstract)
Mechanism of permeance enhancement in mixed-matrix reverse osmosis membranes incorporated with graphene and its oxides, GX Wang and X Zhang and MJ Wei and Y Wang, SEPARATION AND PURIFICATION TECHNOLOGY, 270, 118818 (2021). (DOI: 10.1016/j.seppur.2021.118818) (abstract)
Phase field dislocation dynamics (PFDD) modeling of non-Schmid behavior in BCC metals informed by atomistic simulations, H Kim and N Mathew and DJ Luscher and A Hunter, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 152, 104460 (2021). (DOI: 10.1016/j.jmps.2021.104460) (abstract)
Effects of lubricant on evaporation and boiling processes of R1234ze(E): A molecular dynamics study, SY Cai and C Wu and XX Li and QB Li, APPLIED THERMAL ENGINEERING, 193, 117009 (2021). (DOI: 10.1016/j.applthermaleng.2021.117009) (abstract)
Molecular dynamics simulation of the production of hollow silver nanoparticles under ultrafast laser irradiation, CC Jiang and YJ Mo and H Wang and RH Li and M Huang and SJ Jiang, COMPUTATIONAL MATERIALS SCIENCE, 196, 110545 (2021). (DOI: 10.1016/j.commatsci.2021.110545) (abstract)
Molecular dynamics simulations of ultrathin PMMA films, LL Zhang and NA Fleck, POLYMER, 226, 123748 (2021). (DOI: 10.1016/j.polymer.2021.123748) (abstract)
Anomalies in the dynamics of a metallic glass-forming liquid under super-high pressure, H Kang and SD Feng and ZJ Li and SP Pan and LM Wang, JOURNAL OF MOLECULAR LIQUIDS, 335, 116138 (2021). (DOI: 10.1016/j.molliq.2021.116138) (abstract)
Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model, RK Lindsey and S Bastea and N Goldman and LE Fried, JOURNAL OF CHEMICAL PHYSICS, 154, 164115 (2021). (DOI: 10.1063/5.0047800) (abstract)
Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants, V Khanna and J Anwar and D Frenkel and MF Doherty and B Peters, JOURNAL OF CHEMICAL PHYSICS, 154, 164509 (2021). (DOI: 10.1063/5.0044833) (abstract)
A high-throughput screening of metal-organic framework based membranes for biogas upgrading, J Glover and E Besley, FARADAY DISCUSSIONS, 231, 235-257 (2021). (DOI: 10.1039/d1fd00005e) (abstract)
Deep-Learning Approach to First-Principles Transport Simulations, M Burkle and U Perera and F Gimbert and H Nakamura and M Kawata and Y Asai, PHYSICAL REVIEW LETTERS, 126, 177701 (2021). (DOI: 10.1103/PhysRevLett.126.177701) (abstract)
The role of the potential field on occurrence and flow of octane in quartz nanopores, KY Zhan and WJ Fang and ZM Pan and GL Teng and HX Zheng and L Zhao and B Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11507-11514 (2021). (DOI: 10.1039/d1cp00891a) (abstract)
Eshelby untwisting, XD Zhong and HY Zhou and C Li and AG Shtukenberg and MD Ward and B Kahr, CHEMICAL COMMUNICATIONS, 57, 5538-5541 (2021). (DOI: 10.1039/d1cc01431e) (abstract)
Study using ReaxFF-MD on the CMP process of fused glass in pure H2O/aqueous H2O2, XG Guo and JX Huang and S Yuan and RK Kang and DM Guo, APPLIED SURFACE SCIENCE, 556, 149756 (2021). (DOI: 10.1016/j.apsusc.2021.149756) (abstract)
Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies, Y Zhang and NHC Lewis and J Mars and G Wan and NJ Weadock and CJ Takacs and MR Lukatskaya and HG Steinruck and MF Toney and A Tokmakoff and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4501-4513 (2021). (DOI: 10.1021/acs.jpcb.1c02189) (abstract)
Molecular dynamics simulation of structural and mechanical features of a Polymer-bonded explosive interface under tensile deformation, L Lv and ML Yang and Y Long and J Chen, APPLIED SURFACE SCIENCE, 557, 149823 (2021). (DOI: 10.1016/j.apsusc.2021.149823) (abstract)
Stack Thermo-Osmotic System for Low-Grade Thermal Energy Conversion, J Li and ZK Zhang and RZ Zhao and B Zhang and YM Liang and R Long and W Liu and ZC Liu, ACS APPLIED MATERIALS & INTERFACES, 13, 21371-21378 (2021). (DOI: 10.1021/acsami.1c03395) (abstract)
Intensified Energy Storage in High-Voltage Nanohybrid Supercapacitors via the Efficient Coupling between TiNb2O7/Holey-rGO Nanoarchitectures and Ionic Liquid-Based Electrolytes, A Liu and HT Zhang and CX Xing and YL Wang and JW Zhang and XX Zhang and SJ Zhang, ACS APPLIED MATERIALS & INTERFACES, 13, 21349-21361 (2021). (DOI: 10.1021/acsami.1c03266) (abstract)
On the migration of {332} (110) tilt grain boundary in bcc metals and further nucleation of {112} twin, N Kvashin and A Ostapovets and N Anento and A Serra, COMPUTATIONAL MATERIALS SCIENCE, 196, 110509 (2021). (DOI: 10.1016/j.commatsci.2021.110509) (abstract)
Recent advances of molecular dynamics simulations in nanotribology, I Srivastava and A Kotia and SK Ghosh and MKA Ali, JOURNAL OF MOLECULAR LIQUIDS, 335, 116154 (2021). (DOI: 10.1016/j.molliq.2021.116154) (abstract)
Molecular dynamics study of the pore formation in single layer graphene oxide by a thermal reduction process, F Raffone and F Savazzi and G Cicero, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11831-11836 (2021). (DOI: 10.1039/d1cp00134e) (abstract)
Improved lithium-ion batteries and their communication with hydrogen power, AY Galashev and KA Ivanichkina and AS Vorob'ev and OR Rakhmanova and KP Katin and MM Maslov, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 17019-17036 (2021). (DOI: 10.1016/j.ijhydene.2020.11.225) (abstract)
Atomic mixed-mode cohesive-zone dual constitutive laws of impurity- embrittled grain boundaries in polycrystalline solids via nanoscale field projection method, VP Nguyen and NT Mai and ST Choi, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 152, 104453 (2021). (DOI: 10.1016/j.jmps.2021.104453) (abstract)
Multiscale constitutive model using data-driven yield function, H Park and M Cho, COMPOSITES PART B-ENGINEERING, 216, 108831 (2021). (DOI: 10.1016/j.compositesb.2021.108831) (abstract)
Thickness of a three-sided coin: A molecular dynamics study, G Subramanian, PHYSICAL REVIEW E, 103, L041301 (2021). (DOI: 10.1103/PhysRevE.103.L041301) (abstract)
Interrelation of Elasticity and Thermal Bath in Nanotube Cantilevers, S Tepsic and G Gruber and CB Moller and C Magen and P Belardinelli and ER Hernandez and F Alijani and P Verlot and A Bachtold, PHYSICAL REVIEW LETTERS, 126, 175502 (2021). (DOI: 10.1103/PhysRevLett.126.175502) (abstract)
A novel rotation transmission nano-system based on Carbon@Boron- Nitride@Carbon heterogeneous nanotubes: A molecular dynamics study, P Zheng and WG Jiang and YW Lin and YJ Chen and QH Qin and DS Li, COMPUTATIONAL MATERIALS SCIENCE, 196, 110517 (2021). (DOI: 10.1016/j.commatsci.2021.110517) (abstract)
Structural topological signature of high-temperature non-Arrhenius crossover in metallic glass-forming liquids, NN Ren and LN Hu and B Wang and KK Song and PF Guan, SCRIPTA MATERIALIA, 200, 113926 (2021). (DOI: 10.1016/j.scriptamat.2021.113926) (abstract)
Sparse machine learning assisted deep computational insights on the mechanical properties of graphene with intrinsic defects and doping, KK Gupta and T Mukhopadhyay and A Roy and L Roy and S Dey, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 155, 110111 (2021). (DOI: 10.1016/j.jpcs.2021.110111) (abstract)
Molecular dynamics investigation of membrane fouling in organic solvents, YQ Ma and S Velioglu and ZQ Yin and R Wang and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 632, 119329 (2021). (DOI: 10.1016/j.memsci.2021.119329) (abstract)
Defect dynamics in two-dimensional black phosphorus under argon ion irradiation, S Gupta and P Periasamy and B Narayanan, NANOSCALE, 13, 8575-8590 (2021). (DOI: 10.1039/d1nr00567g) (abstract)
Influence of size polydispersity on magnetic field tunable structures in magnetic nanofluids containing superparamagnetic nanoparticles, DK Mohapatra and PJ Camp and J Philip, NANOSCALE ADVANCES, 3, 3573-3592 (2021). (DOI: 10.1039/d1na00131k) (abstract)
Optimization assisted coarse-grained modeling of agglomerated nanoparticle reinforced thermosetting polymers, AA Mousavi and B Arash and R Rolfes, POLYMER, 225, 123741 (2021). (DOI: 10.1016/j.polymer.2021.123741) (abstract)
Exchange dynamics of molecules at the fluid-solid interface determining the diffusion rate in nanopores, Q Wang and L Liu and L Han and C Liu and Y Liu, JOURNAL OF MOLECULAR LIQUIDS, 335, 116030 (2021). (DOI: 10.1016/j.molliq.2021.116030) (abstract)
Influence of graphite crystalline orientation on the carbon dissolution reaction in liquid iron: A ReaxFF molecular dynamics simulation study, CH Jiang and JL Zhang and KJ Li and W Liang and ZS Bi, JOURNAL OF MOLECULAR LIQUIDS, 335, 115688 (2021). (DOI: 10.1016/j.molliq.2021.115688) (abstract)
A method to apply Piola-Kirchhoff stress in molecular statics simulation, A Ghasemi and W Gao, COMPUTATIONAL MATERIALS SCIENCE, 195, 110496 (2021). (DOI: 10.1016/j.commatsci.2021.110496) (abstract)
ReaxFF reactive molecular dynamics study on oxidation behavior of 3C-SiC in H2O and O2, ZZ Chen and ZG Sun and XH Chen and YX Wu and XM Niu and YD Song, COMPUTATIONAL MATERIALS SCIENCE, 195, 110475 (2021). (DOI: 10.1016/j.commatsci.2021.110475) (abstract)
A Bespoke Computational Procedure to Incorporate CO2 as a Renewable Feedstock into Polycarbonates, B Demir, ACS APPLIED POLYMER MATERIALS, 3, 2722-2731 (2021). (DOI: 10.1021/acsapm.1c00265) (abstract)
Concentrating Vapor Traces with Binary Brushes of Immiscible Polymers, LA Smook and GCR van Eck and S de Beer, ACS APPLIED POLYMER MATERIALS, 3, 2336-2340 (2021). (DOI: 10.1021/acsapm.1c00321) (abstract)
Atomistic insights into the deformation mechanism of a CoCrNi medium entropy alloy under nanoindentation, DP Hua and QS Xia and W Wang and Q Zhou and S Li and D Qian and JQ Shi and HF Wang, INTERNATIONAL JOURNAL OF PLASTICITY, 142, 102997 (2021). (DOI: 10.1016/j.ijplas.2021.102997) (abstract)
Deep neural network potentials for diffusional lithium isotope fractionation in silicate melts, HY Luo and BB Karki and DB Ghosh and HM Bao, GEOCHIMICA ET COSMOCHIMICA ACTA, 303, 38-50 (2021). (DOI: 10.1016/j.gca.2021.03.031) (abstract)
McChasy2: New Monte Carlo RBS/C simulation code designed for use with large crystalline structures, L Nowicki and J Jagielski and C Mieszczynski and K Skrobas and P Jozwik and O Dorosh, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 498, 9-14 (2021). (DOI: 10.1016/j.nimb.2021.04.004) (abstract)
Interfacial Reactivity and Speciation Emerging from Na-Montmorillonite Interactions with Water and Formic Acid at 200 degrees C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements, MG Muraleedharan and H Asgar and SH Hahn and N Dasgupta and G Gadikota and ACT van Duin, ACS EARTH AND SPACE CHEMISTRY, 5, 1006-1019 (2021). (DOI: 10.1021/acsearthspacechem.0c00286) (abstract)
General Trends in Core-Shell Preferences for Bimetallic Nanoparticles, N Eom and ME Messing and J Johansson and K Deppert, ACS NANO, 15, 8883-8895 (2021). (DOI: 10.1021/acsnano.1c01500) (abstract)
Molecular dynamic simulation of rutile surface bombardment by argon cluster ions, V Sirotkin, VACUUM, 189, 110255 (2021). (DOI: 10.1016/j.vacuum.2021.110255) (abstract)
A molecular dynamics study of silicene reinforced cement composite at different humidity: Surface structure, bonding, and mechanical properties, DS Hou and W Zhang and Z Chen and Q Zheng and GX Sun and R Liang, CONSTRUCTION AND BUILDING MATERIALS, 291, 123242 (2021). (DOI: 10.1016/j.conbuildmat.2021.123242) (abstract)
Atomic scale modeling of the coherent strain field surrounding Ni4Ti3 precipitate and its effects on thermally-induced martensitic transformation in a NiTi alloy, Z Li and F Xiao and H Chen and RH Hou and XR Cai and XJ Jin, ACTA MATERIALIA, 211, 116883 (2021). (DOI: 10.1016/j.actamat.2021.116883) (abstract)
Tunable Poisson's ratio and tension-compression asymmetry of graphene- copper nanolayered composites, S Zhang and Q Zhang and XY Liu and SN Luo, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 165303 (2021). (DOI: 10.1088/1361-6463/abde6a) (abstract)
Interactions between butterfly-like prismatic dislocation loop pairs and planar defects in Ni3Al, ZW Zhang and Q Fu and J Wang and R Yang and P Xiao and FJ Ke and CS Lu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10377-10383 (2021). (DOI: 10.1039/d1cp00741f) (abstract)
High-rate nanofluidic energy absorption in porous zeolitic frameworks, YT Sun and SMJ Rogge and A Lamaire and S Vandenbrande and J Wieme and CR Siviour and V Van Speybroeck and JC Tan, NATURE MATERIALS, 20, 1015-+ (2021). (DOI: 10.1038/s41563-021-00977-6) (abstract)
Encapsulating aluminum nanoparticles into carbon nanotubes for combustion: a molecular dynamics study, L Song and FQ Zhao and SY Xu and XH Ju, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11886-11892 (2021). (DOI: 10.1039/d1cp01135a) (abstract)
Grain size-dependent energy partition in phase transition of NiTi shape memory alloys studied by molecular dynamics simulation, K Nie and MP Li and WP Wu and QP Sun, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 221, 31-41 (2021). (DOI: 10.1016/j.ijsolstr.2020.02.027) (abstract)
An arbitrary Lagrangian Eulerian smoothed particle hydrodynamics (ALE- SPH) method with a boundary volume fraction formulation for fluid- structure interaction, B Jacob and B Drawert and TM Yi and L Petzold, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 128, 274-289 (2021). (DOI: 10.1016/j.enganabound.2021.04.006) (abstract)
Molecular dynamics simulation study on the effect of perfluorosulfonic acid side chains on oxygen permeation in hydrated ionomers of PEMFCs, SH Kwon and H Kang and YJ Sohn and J Lee and S Shim and SG Lee, SCIENTIFIC REPORTS, 11, 8702 (2021). (DOI: 10.1038/s41598-021-87570-8) (abstract)
Nanoconfinement between Graphene Walls Suppresses the Near-Wall Diffusion of the Ionic Liquid BMIMPF6, C Shao and WL Ong and J Shiomi and AJH McGaughey, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4527-4535 (2021). (DOI: 10.1021/acs.jpcb.1c02562) (abstract)
Repairable Characteristic of Zn4Sb3 and Its Influence on Thermoelectric Performance, JP Lin and YH Hu and LJ Pan and K Xie and LZ Ma and SL Zhang and Z Wang and M Lu and GJ Qiao, ACS APPLIED ENERGY MATERIALS, 4, 5332-5338 (2021). (DOI: 10.1021/acsaem.1c00865) (abstract)
Energy absorption mechanisms of nanoscopic multilayer structures under ballistic impact loading, MAN Dewapriya and RE Miller, COMPUTATIONAL MATERIALS SCIENCE, 195, 110504 (2021). (DOI: 10.1016/j.commatsci.2021.110504) (abstract)
A molecular dynamics study on the interfacial properties of millerite, MH Anvari and P Choi and QX Liu, JOURNAL OF MOLECULAR LIQUIDS, 334, 116031 (2021). (DOI: 10.1016/j.molliq.2021.116031) (abstract)
Tuning the permeability of regular polymeric networks by the cross-link ratio, S Milster and WK Kim and M Kanduc and J Dzubiella, JOURNAL OF CHEMICAL PHYSICS, 154, 154902 (2021). (DOI: 10.1063/5.0045675) (abstract)
A hybrid topological and shape-matching approach for structure analysis, A Goswami and JK Singh, JOURNAL OF CHEMICAL PHYSICS, 154, 154502 (2021). (DOI: 10.1063/5.0046419) (abstract)
Solid solution hardening in CrMnFeCoNi-based high entropy alloy systems studied by a combinatorial approach, T Keil and D Utt and E Bruder and A Stukowski and K Albe and K Durst, JOURNAL OF MATERIALS RESEARCH, 36, 2558-2570 (2021). (DOI: 10.1557/s43578-021-00205-6) (abstract)
Penetration resistance and mechanical properties of graphene oxide/epoxy resin-A molecular dynamics investigation, SX Ren and QS Yang and JJ Shang, POLYMER COMPOSITES, 42, 3644-3653 (2021). (DOI: 10.1002/pc.26085) (abstract)
Molecular Dynamics Simulation on Cutting Mechanism in the Hybrid Machining Process of Single-Crystal Silicon, CL Liu and WB He and JN Chu and JG Zhang and X Chen and JF Xiao and JF Xu, NANOSCALE RESEARCH LETTERS, 16, 66 (2021). (DOI: 10.1186/s11671-021-03526-x) (abstract)
Analytical model of the network topology and rigidity of calcium aluminosilicate glasses, K Yang and YS Hu and Z Li and NMA Krishnan and MM Smedskjaer and CG Hoover and JC Mauro and G Sant and M Bauchy, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 3947-3962 (2021). (DOI: 10.1111/jace.17781) (abstract)
How real are liquid groundstates? Ultra-fast crystal growth and the susceptibility of energy minima in liquids, G Sun and P Harrowell, JOURNAL OF CHEMICAL PHYSICS, 154, 154503 (2021). (DOI: 10.1063/5.0049009) (abstract)
Dynamical properties of different models of elastic polymer rings: Confirming the link between deformation and fragility, N Gnan and F Camerin and G Del Monte and A Ninarello and E Zaccarelli, JOURNAL OF CHEMICAL PHYSICS, 154, 154901 (2021). (DOI: 10.1063/5.0041264) (abstract)
Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics, F Saiz and Y Karaaslan and R Rurali and C Sevik, JOURNAL OF APPLIED PHYSICS, 129, 155105 (2021). (DOI: 10.1063/5.0046823) (abstract)
A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll, ML Pereira and WF da Cunha and DS Galvao and LA Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 9089-9095 (2021). (DOI: 10.1039/d0cp06613c) (abstract)
Structure factor lineshape model gives approximate nanoscale size of polar aggregates in the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide, RA Wheeler and EE Dalbey, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 9061-9064 (2021). (DOI: 10.1039/d0cp04907g) (abstract)
Computational approaches to dissociative chemisorption on metals: towards chemical accuracy, GJ Kroes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 8962-9048 (2021). (DOI: 10.1039/d1cp00044f) (abstract)
Rotational Dynamics of Water at the Phospholipid Bilayer Depending on the Head Groups Studied by Molecular Dynamics Simulations, Y Higuchi and Y Asano and T Kuwahara and M Hishida, LANGMUIR, 37, 5329-5338 (2021). (DOI: 10.1021/acs.langmuir.1c00417) (abstract)
Atomistic Insight into the Effects of Depositional Nanoparticle on Nanoscale Liquid Film Evaporation, L Wu and W Shao and Q Cao and Z Cui, LANGMUIR, 37, 5202-5212 (2021). (DOI: 10.1021/acs.langmuir.1c00149) (abstract)
Atomistic aspects of the temperature effect on fracture toughness of a silicon single crystal, GH Lee and SM Na and YJ Chung and HG Beom, COMPUTATIONAL MATERIALS SCIENCE, 195, 110489 (2021). (DOI: 10.1016/j.commatsci.2021.110489) (abstract)
Surface stress of gold nanoparticles revisited, D Holec and L Lofler and GA Zickler and D Vollath and FD Fischer, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 224, 111044 (2021). (DOI: 10.1016/j.ijsolstr.2021.111044) (abstract)
Investigation of water bubble nucleation by using molecular dynamics simulation, YJ Chen and XJ Chen and B Yu and WJ Zhou and Q Cao and WQ Tao, JOURNAL OF MOLECULAR LIQUIDS, 334, 116037 (2021). (DOI: 10.1016/j.molliq.2021.116037) (abstract)
viewSq, a Visual Molecular Dynamics (VMD) module for calculating, analyzing, and visualizing X-ray and neutron structure factors from atomistic simulations, T Mackoy and B Kale and ME Papka and RA Wheeler, COMPUTER PHYSICS COMMUNICATIONS, 264, 107881 (2021). (DOI: 10.1016/j.cpc.2021.107881) (abstract)
Slow surface diffusion on Cu substrates in Li metal batteries, IT Roe and SK Schnell, JOURNAL OF MATERIALS CHEMISTRY A, 9, 11042-11048 (2021). (DOI: 10.1039/d1ta02300d) (abstract)
Observation of electric-dipole transitions in the laser-cooling candidate Th- and its application for cooling antiprotons, RL Tang and R Si and ZJ Fei and XX Fu and YZ Lu and T Brage and HT Liu and CY Chen and CG Ning, PHYSICAL REVIEW A, 103, 042817 (2021). (DOI: 10.1103/PhysRevA.103.042817) (abstract)
Molecular dynamics simulation of microstructure evolution during the fracture of nano-twinned, YH Zhu and XW Hu and YS Ni, ENGINEERING FRACTURE MECHANICS, 248, 107743 (2021). (DOI: 10.1016/j.engfracmech.2021.107743) (abstract)
Reduced phase stability and faster formation/dissociation kinetics in confined methane hydrate, DL Jin and B Coasne, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2024025118 (2021). (DOI: 10.1073/pnas.2024025118) (abstract)
The role of annealing in determining the yielding behavior of glasses under cyclic shear deformation, H Bhaumik and G Foffi and S Sastry, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2100227118 (2021). (DOI: 10.1073/pnas.2100227118) (abstract)
The {10(1)over-bar2} non-cozone twin-twin interactions in Mg: A stability and mobility study using 3-D atomistic simulations, K Dang and CN Tome and L Capolungo, SCRIPTA MATERIALIA, 200, 113913 (2021). (DOI: 10.1016/j.scriptamat.2021.113913) (abstract)
A Data-Driven Hydrophobicity Scale for Predicting Liquid-Liquid Phase Separation of Proteins, T Dannenhoffer-Lafage and RB Best, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4046-4056 (2021). (DOI: 10.1021/acs.jpcb.0c11479) (abstract)
Atomistic Insights into the Effects of Doping and Vacancy Clustering on Li-Ion Conduction in the Li3OCl Antiperovskite Solid Electrolyte, MJ Clarke and JA Dawson and TJ Mays and MS Islam, ACS APPLIED ENERGY MATERIALS, 4, 5094-5100 (2021). (DOI: 10.1021/acsaem.1c00656) (abstract)
Effects of high entropy and twin boundary on the nanoindentation of CoCrNiFeMn high-entropy alloy: A molecular dynamics study, SY Shuang and SJ Lu and B Zhang and C Bao and QH Kan and GZ Kang and X Zhang, COMPUTATIONAL MATERIALS SCIENCE, 195, 110495 (2021). (DOI: 10.1016/j.commatsci.2021.110495) (abstract)
Thermal behaviour during initial stages of graphene oxidation: Implications for reaction kinetics and mechanisms, KJ Li and R Khanna and H Zhang and SF Ma and Z Liang and GY Li and M Barati and JL Zhang, CHEMICAL ENGINEERING JOURNAL, 421, 129742 (2021). (DOI: 10.1016/j.cej.2021.129742) (abstract)
Study on displacement cascade and tensile simulation by molecular dynamics: Formation and properties of point defects, PD Lin and JF Nie and MD Liu, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150140 (2021). (DOI: 10.1142/S021797922150140X) (abstract)
The role of shear deformation in pure tungsten: Mechanical properties and micro-mechanism, P Li and JJ Shu and LS Wang and M Meng and KM Xue, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150142 (2021). (DOI: 10.1142/S0217979221501423) (abstract)
Exploring Energy Landscapes of Intrinsically Disordered Proteins: Insights into Functional Mechanisms, AB Oliveira and XC Lin and P Kulkarni and JN Onuchic and S Roy and VBP Leite, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3178-3187 (2021). (DOI: 10.1021/acs.jctc.1c00027) (abstract)
Crystallographic orientation dependent of blisters formation on tungsten surface exposed to helium ions, MX Zhang and JT Zhao and X Meng and ZH Chen and Q Wang and XC Guan and TS Wang, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 58, 1071-1078 (2021). (DOI: 10.1080/00223131.2021.1911872) (abstract)
Formation and topological structure of three-dimensional disordered graphene networks, YC Wang and YB Zhu and HA Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10290-10302 (2021). (DOI: 10.1039/d1cp00617g) (abstract)
Investigation of Grain Boundary Influence on the Thermodynamic Phase Stability of Nanocrystalline Iron by Using the Molecular Dynamics Simulation Method, J Alizadeh and A Salati and MRE Fordoei and M Panjepour, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 30, 4681-4690 (2021). (DOI: 10.1007/s11665-021-05743-y) (abstract)
GPU-accelerated molecular dynamics: State-of-art software performance and porting from Nvidia CUDA to AMD HIP, N Kondratyuk and V Nikolskiy and D Pavlov and V Stegailov, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 35, 312-324 (2021). (DOI: 10.1177/10943420211008288) (abstract)
The effect of heating rate on the sintering of aluminum nanospheres, J Jiang and PW Chen and JL Qiu and WF Sun and SA Chizhik and AA Makhaniok and GB Melnikova and TA Kuznetsova, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11684-11697 (2021). (DOI: 10.1039/d0cp06669a) (abstract)
Bias free multiobjective active learning for materials design and discovery, KM Jablonka and GM Jothiappan and SF Wang and B Smit and B Yoo, NATURE COMMUNICATIONS, 12, 2312 (2021). (DOI: 10.1038/s41467-021-22437-0) (abstract)
Investigation of nano-droplet wetting states on array micro-structured surfaces with different gravity, B Xu and CC Zhang and ZQ Chen and Y Yang and Q Cao, COMPUTERS & FLUIDS, 222, 104936 (2021). (DOI: 10.1016/j.compfluid.2021.104936) (abstract)
Self-Assembly of a Linear Alkylamine Bilayer around a Cu Nanocrystal: Molecular Dynamics, TY Yan and KA Fichthorn, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4178-4186 (2021). (DOI: 10.1021/acs.jpcb.1c02043) (abstract)
Force Fields for Molecular Modeling of Sarin and its Simulants: DMMP and DIMP, A Emelianova and EA Basharova and AL Kolesnikov and EV Arribas and EV Ivanova and GY Gor, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4086-4098 (2021). (DOI: 10.1021/acs.jpcb.0c10505) (abstract)
Criticality in sheared, disordered solids. I. Rate effects in stress and diffusion, JT Clemmer and KM Salerno and MO Robbins, PHYSICAL REVIEW E, 103, 042605 (2021). (DOI: 10.1103/PhysRevE.103.042605) (abstract)
Criticality in sheared, disordered solids. II. Correlations in avalanche dynamics, JT Clemmer and KM Salerno and MO Robbins, PHYSICAL REVIEW E, 103, 042606 (2021). (DOI: 10.1103/PhysRevE.103.042606) (abstract)
Molecular dynamic simulations evaluating the effect of the stacking fault energy on defect formations in face-centered cubic metals subjected to high-energy particle irradiation, S Terayama and Y Iwase and S Hayakawa and T Okita and M Itakura and K Suzuki, COMPUTATIONAL MATERIALS SCIENCE, 195, 110479 (2021). (DOI: 10.1016/j.commatsci.2021.110479) (abstract)
Elastic and plastic deformation behavior of helium nano-bubbled single crystal copper: An atomistic simulation study, A Neogi and H Askari and N Abdolrahim, JOURNAL OF NUCLEAR MATERIALS, 552, 152988 (2021). (DOI: 10.1016/j.jnucmat.2021.152988) (abstract)
Simulation of pyrolysis of crosslinked epoxy resin using ReaxFF molecular dynamics, G Li and P Hu and W Luo and JZ Zhang and HH Yu and FL Chen and FZ Zhang, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1200, 113240 (2021). (DOI: 10.1016/j.comptc.2021.113240) (abstract)
Pressure effect on diffusion of carbon at the 85.91 degrees < 100 > symmetric tilt grain boundary of alpha-iron, MM Rahman and F El- Mellouhi and O Bouhali and CS Becquart and N Mousseau, PHYSICAL REVIEW MATERIALS, 5, 043605 (2021). (DOI: 10.1103/PhysRevMaterials.5.043605) (abstract)
Exploring the different roles of graphene and its derivatives as nano- additives at amorphous carbon surface through reactive molecular dynamics approach, X Li and DK Zhang and KR Lee, COMPUTATIONAL MATERIALS SCIENCE, 195, 110499 (2021). (DOI: 10.1016/j.commatsci.2021.110499) (abstract)
Atomistic insights into heterogeneous reaction of hydrogen peroxide on mineral oxide particles, SD Yuan and SS Liu and XY Wang and H Zhang and SL Yuan, APPLIED SURFACE SCIENCE, 556, 149707 (2021). (DOI: 10.1016/j.apsusc.2021.149707) (abstract)
Designing high thermal conductivity of polydimethylsiloxane filled with hybrid h-BN/MoS2 via molecular dynamics simulation, YF Wang and ZC Chang and K Gao and ZW Li and GY Hou and J Liu and LQ Zhang, POLYMER, 224, 123697 (2021). (DOI: 10.1016/j.polymer.2021.123697) (abstract)
Efficient separation of small organic contaminants in water using functionalized nanoporous graphene membranes: Insights from molecular dynamics simulations, J Yang and ZQ Shen and JL He and Y Li, JOURNAL OF MEMBRANE SCIENCE, 630, 119331 (2021). (DOI: 10.1016/j.memsci.2021.119331) (abstract)
Effects of initial temperature on the damage of GaN during nanogrinding, CY Zhang and XG Guo and S Yuan and ZG Dong and RK Kang, APPLIED SURFACE SCIENCE, 556, 149771 (2021). (DOI: 10.1016/j.apsusc.2021.149771) (abstract)
Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics, V Lenzi and A Cavaleiro and F Fernandes and L Marques, APPLIED SURFACE SCIENCE, 556, 149738 (2021). (DOI: 10.1016/j.apsusc.2021.149738) (abstract)
Energy storage and dissipation of elastic-plastic deformation under shock compression: Simulation and Analysis, QL Xiong and ZH Li and T Shimada and T Kitamura, MECHANICS OF MATERIALS, 158, 103876 (2021). (DOI: 10.1016/j.mechmat.2021.103876) (abstract)
Characterization of mechanical properties and failure of potassium dihydrogen phosphate under mechanical stressing, SY Yang and LC Zhang, CERAMICS INTERNATIONAL, 47, 15875-15882 (2021). (DOI: 10.1016/j.ceramint.2021.02.162) (abstract)
Atomistic simulation of amorphization during AlN nanoindentation, X Luo and ZB Zhang and YN Xiong and Y Shu and JZ He and KH Zheng and Y Bao and HM Urbassek, CERAMICS INTERNATIONAL, 47, 15968-15978 (2021). (DOI: 10.1016/j.ceramint.2021.02.171) (abstract)
Hydrogen effects on the mechanical behaviour and deformation mechanisms of inclined twin boundaries, JQ Li and LQ Pei and C Lu and A Godbole and G Michal, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 16127-16140 (2021). (DOI: 10.1016/j.ijhydene.2021.02.020) (abstract)
Microphase separation of stimuli-responsive interpenetrating network microgels investigated by scattering methods, EY Kozhunova and VY Rudyak and X Li and M Shibayama and GS Peters and OV Vyshivannaya and IR Nasimova and AV Chertovich, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 597, 297-305 (2021). (DOI: 10.1016/j.jcis.2021.03.178) (abstract)
Anisotropic crack propagation and self-healing mechanism of freestanding black phosphorus nanosheets, TX Bui and TH Fang and CI Lee, NANOTECHNOLOGY, 32, 165704 (2021). (DOI: 10.1088/1361-6528/abd9f0) (abstract)
Adsorption space for microporous polymers with diverse adsorbate species, DM Anstine and D Tang and DS Sholl and CM Colina, NPJ COMPUTATIONAL MATERIALS, 7, 53 (2021). (DOI: 10.1038/s41524-021-00522-8) (abstract)
Superlubricity under ultrahigh contact pressure enabled by partially oxidized black phosphorus nanosheets, XY Ren and X Yang and GX Xie and F He and R Wang and CH Zhang and D Guo and JB Luo, NPJ 2D MATERIALS AND APPLICATIONS, 5, 44 (2021). (DOI: 10.1038/s41699-021-00225-0) (abstract)
Uncertainty and anharmonicity in thermally activated dynamics, TD Swinburne, COMPUTATIONAL MATERIALS SCIENCE, 193, 110256 (2021). (DOI: 10.1016/j.commatsci.2020.110256) (abstract)
Self-Assembly of MoS2 Monolayer Sheets by Desulfurization, PQ Cao and JY Wu, LANGMUIR, 37, 4971-4983 (2021). (DOI: 10.1021/acs.langmuir.1c00369) (abstract)
Paramagnetic Intrinsic Point Defects in Alkali Phosphate Glasses: Unraveling the P-3 Center Origin and Local Environment Effects, L Giacomazzi and NS Shcheblanov and L Martin-Samos and ME Povarnitsyn and S Kohara and M Valant and N Richard and N Ollier, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 8741-8751 (2021). (DOI: 10.1021/acs.jpcc.0c11281) (abstract)
Enhanced ductility in Cu64Zr36 metallic glasses induced by prolonged low-energy ion irradiation: A molecular dynamics study, BD Zhu and MS Huang and ZH Li and J Du and YZ Sun and MR He and YX Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 873, 159785 (2021). (DOI: 10.1016/j.jallcom.2021.159785) (abstract)
Pressure- and temperature-dependent physical metallurgy in a face- centered cubic NiCoFeCrMn high entropy alloy and its subsystems, ML Ali and E Haque and MZ Rahaman, JOURNAL OF ALLOYS AND COMPOUNDS, 873, 159843 (2021). (DOI: 10.1016/j.jallcom.2021.159843) (abstract)
Understanding and Characterizing the Drug Sorption to PVC and PE Materials, M Sahnoune and N Tokhadze and J Devemy and A Dequidt and F Goujon and P Chennell and V Sautou and P Malfreyt, ACS APPLIED MATERIALS & INTERFACES, 13, 18594-18603 (2021). (DOI: 10.1021/acsami.1c03284) (abstract)
Micro-mechanical response of ultrafine grain and nanocrystalline tantalum, W Yang and CJ Ruestes and ZZ Li and OT Abad and TG Langdon and B Heiland and M Koch and E Arzt and MA Meyers, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 12, 1804-1815 (2021). (DOI: 10.1016/j.jmrt.2021.03.080) (abstract)
Role of High-Index Facet Cu(711) Surface in Controlling the C2 Selectivity for CO2 Reduction Reaction-A DFT Study, CC Chang and MS Ku, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 10919-10925 (2021). (DOI: 10.1021/acs.jpcc.1c00297) (abstract)
New interaction potentials for alkaline earth silicate and borate glasses, YT Shih and S Sundararaman and S Ispas and LP Huang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 565, 120853 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120853) (abstract)
Molecular dynamics simulations of interaction and very first step oxidation in the surface of ferritic Fe-Cr alloy, YS Zhang and ZB Ma and WH Wang and K Li and YT Li and W Yang, COMPUTATIONAL MATERIALS SCIENCE, 195, 110500 (2021). (DOI: 10.1016/j.commatsci.2021.110500) (abstract)
High shock resistance and self-healing ability of graphene/nanotwinned Cu nanolayered composites, C Zhang and A Godbole and G Michal and C Lu, JOURNAL OF ALLOYS AND COMPOUNDS, 860, 158435 (2021). (DOI: 10.1016/j.jallcom.2020.158435) (abstract)
Small uranium and oxygen interstitial clusters in UO2: An empirical potential study, XY Liu and DA Andersson, JOURNAL OF NUCLEAR MATERIALS, 547, 152783 (2021). (DOI: 10.1016/j.jnucmat.2021.152783) (abstract)
Significantly improved interfacial shear strength in graphene/copper nanocomposite via wrinkles and functionalization: A molecular dynamics study, SY Zhao and YY Zhang and J Yang and S Kitipornchai, CARBON, 174, 335-344 (2021). (DOI: 10.1016/j.carbon.2020.12.026) (abstract)
Spontaneous Pattern Growth on Chocolate Surface: Simulations and Experiments, J Delgado and C Ferreiro-Cordova and A Gil-Villegas, FRONTIERS IN PHYSICS, 9, 643355 (2021). (DOI: 10.3389/fphy.2021.643355) (abstract)
Structural Transformation from Low-Coordinated Oxides to High- Coordinated Oxides during the Oxidation of Cu Nanoparticles, YJ Ma and XF Zhang and PR Zheng and EL Ni and YF Wang and YY Jiang and H Li, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 8759-8766 (2021). (DOI: 10.1021/acs.jpcc.1c00157) (abstract)
Molecular dynamics simulation of fluid flow through nanochannels consisting of different superhydrophobic patterns, A Shadloo-Jahromi and M Kharati-Koopaee and O Bavi, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 124, 105278 (2021). (DOI: 10.1016/j.icheatmasstransfer.2021.105278) (abstract)
MAELAS: MAgneto-ELAStic properties calculation via computational high- throughput approach, P Nieves and S Arapan and SH Zhang and AP Kadzielawa and R Zhang and D Legut, COMPUTER PHYSICS COMMUNICATIONS, 264, 107964 (2021). (DOI: 10.1016/j.cpc.2021.107964) (abstract)
Factors controlling segregation tendency of solute Ti, Ag and Ta into different symmetrical tilt grain boundaries of tungsten: First- principles and experimental study, AT AlMotasem and T Huminiuc and T Polcar, ACTA MATERIALIA, 211, 116868 (2021). (DOI: 10.1016/j.actamat.2021.116868) (abstract)
Excitations of atomic vibrations in amorphous solids, L Wan, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 155401 (2021). (DOI: 10.1088/1361-648X/abdd61) (abstract)
Cation folding and the thermal stability limit of the ionic liquid BMIM+BF4- under total vacuum, JA Arroyo-Valdez and G Viramontes- Gamboa and R Guerra-Gonzalez and M Ramos-Estrada and E Lima and JL Rivera, RSC ADVANCES, 11, 12951-12960 (2021). (DOI: 10.1039/d1ra00741f) (abstract)
Investigating size effects in graphene-BN hybrid monolayers: a combined density functional theory-molecular dynamics study, IS Oliveira and JS Lima and A Freitas and CG Bezerra and S Azevedo and LD Machado, RSC ADVANCES, 11, 12595-12606 (2021). (DOI: 10.1039/d1ra00316j) (abstract)
A systematic approach to generating accurate neural network potentials: the case of carbon, Y Shaidu and E Kucukbenli and R Lot and F Pellegrini and E Kaxiras and S de Gironcoli, NPJ COMPUTATIONAL MATERIALS, 7, 52 (2021). (DOI: 10.1038/s41524-021-00508-6) (abstract)
Inclination-governed deformation of dislocation-type grain boundaries, Q Zhu and QS Huang and HF Zhou and JW Wang, JOURNAL OF MATERIALS RESEARCH, 36, 1306-1315 (2021). (DOI: 10.1557/s43578-021-00191-9) (abstract)
Granular flow on a rotating and gravitating elliptical body, K Gaurav and D Banik and I Sharma and P Dutt, JOURNAL OF FLUID MECHANICS, 916, A40 (2021). (DOI: 10.1017/jfm.2021.248) (abstract)
Continuous gas-phase synthesis of core-shell nanoparticles via surface segregation, M Snellman and N Eom and M Ek and ME Messing and K Deppert, NANOSCALE ADVANCES, 3, 3041-3052 (2021). (DOI: 10.1039/d0na01061h) (abstract)
Thermodynamic, transport, and structural properties of hydrophobic deep eutectic solvents composed of tetraalkylammonium chloride and decanoic acid, HS Salehi and AT Celebi and TJH Vlugt and OA Moultos, JOURNAL OF CHEMICAL PHYSICS, 154, 144502 (2021). (DOI: 10.1063/5.0047369) (abstract)
The virtual physiological human gets nerves! How to account for the action of the nervous system in multiphysics simulations of human organs, A Alexiadis and MJH Simmons and K Stamatopoulos and HK Batchelor and I Moulitsas, JOURNAL OF THE ROYAL SOCIETY INTERFACE, 18, 20201024 (2021). (DOI: 10.1098/rsif.2020.1024) (abstract)
Multilevel summation for periodic electrostatics using B-splines, H Kaya and DJ Hardy and RD Skeel, JOURNAL OF CHEMICAL PHYSICS, 154, 144105 (2021). (DOI: 10.1063/5.0040925) (abstract)
Multi-ring configurations and penetration of linear chains into rings on bonded ring systems and polycatenanes in linear chain matrices, K Hagita and T Murashima, POLYMER, 223, 123705 (2021). (DOI: 10.1016/j.polymer.2021.123705) (abstract)
Spatial segregation of mixed-sized counterions in dendritic polyelectrolytes, JS Klos and J Paturej, SCIENTIFIC REPORTS, 11, 8108 (2021). (DOI: 10.1038/s41598-021-87448-9) (abstract)
Effect of crystallographic orientation on mechanical properties of single-crystal CoCrFeMnNi high-entropy alloy, YM Qi and HM Xu and TW He and ML Feng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 814, 141196 (2021). (DOI: 10.1016/j.msea.2021.141196) (abstract)
Effect of Chain Polydispersity on the Elasticity of Disordered Polymer Networks, V Sorichetti and A Ninarello and JM Ruiz-Franco and V Hugouvieux and W Kob and E Zaccarelli and L Rovigatti, MACROMOLECULES, 54, 3769-3779 (2021). (DOI: 10.1021/acs.macromol.1c00176) (abstract)
Implicit Side-Chain Model and Experimental Characterization of Bottlebrush Block Copolymer Solution Assembly, TY Pan and BB Patel and DJ Walsh and S Dutta and D Guironnet and Y Diao and CE Sing, MACROMOLECULES, 54, 3620-3633 (2021). (DOI: 10.1021/acs.macromol.1c00336) (abstract)
Air mediates the impact of a compliant hemisphere on a rigid smooth surface, SQ Zheng and S Dillavou and JM Kolinski, SOFT MATTER, 17, 3813-3819 (2021). (DOI: 10.1039/d0sm02163f) (abstract)
Phase mechanics of colloidal gels: osmotic pressure drives non- equilibrium phase separation, LC Johnson and RN Zia, SOFT MATTER, 17, 3784-3797 (2021). (DOI: 10.1039/d0sm02180f) (abstract)
A theoretical probe into the effects of material and operational variables on water purification with zeolite membranes, SSM Khadem and AH Mashhadzadeh and S Habibzadeh and MT Munir and EC Lima and MR Saeb, MICROPOROUS AND MESOPOROUS MATERIALS, 320, 111070 (2021). (DOI: 10.1016/j.micromeso.2021.111070) (abstract)
Molecular dynamics and experimental study on the adhesion mechanism of polyvinyl alcohol (PVA) fiber in alkali-activated slag/fly ash, SZ Zhang and E Duque-Redondo and A Kostiuchenko and JS Dolado and G Ye, CEMENT AND CONCRETE RESEARCH, 145, 106452 (2021). (DOI: 10.1016/j.cemconres.2021.106452) (abstract)
Experimentally Driven Automated Machine-Learned Interatomic Potential for a Refractory Oxide, G Sivaraman and L Gallington and AN Krishnamoorthy and M Stan and G Csanyi and A Vazquez-Mayagoitia and CJ Benmore, PHYSICAL REVIEW LETTERS, 126, 156002 (2021). (DOI: 10.1103/PhysRevLett.126.156002) (abstract)
Molecular dynamic study for concentration-dependent volume relaxation of vacancy, Z Cui and XJ Fan and GQ Zhang, MICROELECTRONICS RELIABILITY, 120, 114127 (2021). (DOI: 10.1016/j.microrel.2021.114127) (abstract)
Quantized aging mode in metallic glass-forming liquids, YJ Lu and CC Guo and HS Huang and A Gao and R Qin and WH Wang, ACTA MATERIALIA, 211, 116873 (2021). (DOI: 10.1016/j.actamat.2021.116873) (abstract)
Universal prediction of strain footprints via simulation, statistics, and machine learning: low-Sigma grain boundaries, MT Curnan and WA Saidi and JC Yang and JW Han, ACTA MATERIALIA, 211, 116850 (2021). (DOI: 10.1016/j.actamat.2021.116850) (abstract)
Deformation and ductile fracture of nanocrystalline gold ultrathin nanoribbon: Width effect, JL Liu and XF Fan and YF Shi and DJ Singh and WT Zheng, FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES, 44, 1850-1861 (2021). (DOI: 10.1111/ffe.13469) (abstract)
Comparative first principles-based molecular dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D-surface, A Priyadarsini and BS Mallik, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 1138-1149 (2021). (DOI: 10.1002/jcc.26528) (abstract)
Tunable lattice distortion in MgCoNiCuZnO5 entropy-stabilized oxide, J Kaufman and K Esfarjani, JOURNAL OF MATERIALS RESEARCH, 36, 1615-1623 (2021). (DOI: 10.1557/s43578-021-00198-2) (abstract)
Surface free energy of diamond nanocrystals - a molecular dynamics study of its size dependence, K Skrobas and K Stefanska-Skrobas and S Stelmakh and S Gierlotka and B Palosz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11075-11081 (2021). (DOI: 10.1039/d1cp00282a) (abstract)
Timely and atomic-resolved high-temperature mechanical investigation of ductile fracture and atomistic mechanisms of tungsten, JF Zhang and YR Li and XC Li and YD Zhai and Q Zhang and DF Ma and SC Mao and QS Deng and ZP Li and XQ Li and XD Wang and YN Liu and Z Zhang and XD Han, NATURE COMMUNICATIONS, 12, 2218 (2021). (DOI: 10.1038/s41467-021-22447-y) (abstract)
Reactive and electron force field molecular dynamics simulations of electric field assisted ethanol oxidation reactions, XZ Jiang and KH Luo, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 38, 6605-6613 (2021). (DOI: 10.1016/j.proci.2020.06.318) (abstract)
Kerogen Swelling in Light Hydrocarbon Gases and Liquids and Validity of Schroeder's Paradox, Z Li and J Yao and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 8137-8147 (2021). (DOI: 10.1021/acs.jpcc.0c10362) (abstract)
Exploring the effect of temperature on microscopic heat transfer of liquid organics by molecular dynamics simulations, WQ Liu and F Yang and YC Jiao and H Yuan and H Zhou, JOURNAL OF MOLECULAR STRUCTURE, 1237, 130383 (2021). (DOI: 10.1016/j.molstruc.2021.130383) (abstract)
Thermal transport in pristine and defective two-dimensional polyaniline (C3N), X Wu and Q Han, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 173, 121235 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121235) (abstract)
Role of solvation site segmental dynamics on ion transport in ethylene- oxide based side-chain polymer electrolytes, P Bennington and CT Deng and D Sharon and MA Webb and JJ de Pablo and PF Nealey and SN Patel, JOURNAL OF MATERIALS CHEMISTRY A, 9, 9937-9951 (2021). (DOI: 10.1039/d1ta00899d) (abstract)
Using irradiation-induced defects as pinning sites to minimize self- alignment in twisted bilayer graphene, D Chen and L Shao, APPLIED PHYSICS LETTERS, 118, 151602 (2021). (DOI: 10.1063/5.0039703) (abstract)
Mechanical properties of chitin polymorphs: A computational study, AR Wei and JM Fu and FL Guo, JOURNAL OF MATERIALS SCIENCE, 56, 12048-12058 (2021). (DOI: 10.1007/s10853-021-06086-8) (abstract)
Deformation mechanisms of Inconel-718 at the nanoscale by molecular dynamics, A Faiyad and MAM Munshi and MM Islam and S Saha, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10650-10661 (2021). (DOI: 10.1039/d0cp06614a) (abstract)
A Transferable Force Field for Predicting Adsorption and Diffusion of Hydrocarbons and Small Molecules in Silica Zeolites with Coupled-Cluster Accuracy, JM Findley and SE Boulfelfel and HJ Fang and G Muraro and PI Ravikovitch and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 8418-8429 (2021). (DOI: 10.1021/acs.jpcc.1c00943) (abstract)
Hypersonic impact properties of pristine and hybrid single and multi- layer C3N and BC3 nanosheets, F Molaei and KE Eshkalak and S Sadeghzadeh and H Siavoshi, SCIENTIFIC REPORTS, 11, 7972 (2021). (DOI: 10.1038/s41598-021-86537-z) (abstract)
Molecular dynamics simulation of the effect of wax molecules on methane hydrate formation, QY Liao and BH Shi and S Li and SF Song and YC Chen and JJ Zhang and HY Yao and QP Li and J Gong, FUEL, 297, 120778 (2021). (DOI: 10.1016/j.fuel.2021.120778) (abstract)
Molecular Packing in the Active Layers of Organic Solar Cells Based on Non-Fullerene Acceptors: Impact of Isomerization on Charge Transport, Exciton Dissociation, and Nonradiative Recombination, G Kupgan and XK Chen and JL Bredas, ACS APPLIED ENERGY MATERIALS, 4, 4002-4011 (2021). (DOI: 10.1021/acsaem.1c00375) (abstract)
Microscopic Mechanism of the Large Electrocaloric Effect in Vinylidene Difluoride-Based, VI Sultanov and VV Atrazhev and DV Dmitriev and NS Erikhman and DU Furrer and SF Burlatsky, MACROMOLECULES, 54, 3744-3754 (2021). (DOI: 10.1021/acs.macromol.0c02465) (abstract)
Modulation of Interfacial Thermal Transport between Fumed Silica Nanoparticles by Surface Chemical Functionalization for Advanced Thermal Insulation, T Kodama and N Shinohara and SW Hung and B Xu and M Obori and D Suh and J Shiomi, ACS APPLIED MATERIALS & INTERFACES, 13, 17404-17411 (2021). (DOI: 10.1021/acsami.0c11066) (abstract)
Disorder-induced expansion of silicate minerals arises from the breakage of weak topological constraints, NMA Krishnan and Y Le Pape and G Sant and M Bauchy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 564, 120846 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120846) (abstract)
Fracture fingerprint of polycrystalline C3N nanosheets: Theoretical basis, B Bagheri and MZ Dehaghani and ME Safa and P Zarrintaj and AH Mashhadzadeh and MR Ganjali and MR Saeb, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 106, 107899 (2021). (DOI: 10.1016/j.jmgm.2021.107899) (abstract)
The preparation, electrochemical properties, Na+ migration mechanism and kinetics of a new anode material Na4TiO(PO4)(2) with open framework for Na ion batteries, QY Wang and KS Dai and YT Xie and M Shui and J Shu, ELECTROCHIMICA ACTA, 381, 138272 (2021). (DOI: 10.1016/j.electacta.2021.138272) (abstract)
Multiple structural factors to influence the dynamics of icosahedral clusters in the Al90Sm10 super-cooled metallic liquid, X Luo and XG Zhang and SP Pan and XF Niu and JW Qiao and KK Song and WM Wang and JY Qin, JOURNAL OF NON-CRYSTALLINE SOLIDS, 565, 120848 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120848) (abstract)
Relationship of structure and mechanical property of silica with enhanced sampling and machine learning, YP Deng and T Du and H Li, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 3910-3920 (2021). (DOI: 10.1111/jace.17779) (abstract)
Tailoring Surface Self-Organization for Nanoscale Polygonal Morphology on Germanium, B Kamaliya and V Garg and ACY Liu and Y Chen and M Aslam and J Fu and RG Mote, ADVANCED MATERIALS, 33, 2008668 (2021). (DOI: 10.1002/adma.202008668) (abstract)
Hydrous Proton Transfer through Graphene Interlayer: An Extraordinary Mechanism under Magnifier, M Zakertabrizi and E Hosseini and AH Korayem and A Razmjou, ADVANCED MATERIALS TECHNOLOGIES, 6, 2001049 (2021). (DOI: 10.1002/admt.202001049) (abstract)
A molecular dynamics study on oxidation of aluminum hydride (AlH3)/hydroxyl-terminated polybutadiene (HTPB) solid fuel, MY Feng and HP Li and KH Luo, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 38, 4469-4476 (2021). (DOI: 10.1016/j.proci.2020.09.023) (abstract)
Control of the aqueous solubility of cellulose by hydroxyl group substitution and its effect on processing, CT O'Brien and T Virtanen and S Donets and J Jennings and O Guskova and AH Morrell and M Rymaruk and L Ruusuvirta and J Salmela and H Setala and JU Sommer and AJ Ryan and OO Mykhaylyk, POLYMER, 223, 123681 (2021). (DOI: 10.1016/j.polymer.2021.123681) (abstract)
ReaxFF molecular dynamics study on pyrolysis of bicyclic compounds for aviation fuel, A Lele and H Kwon and K Ganeshan and Y Xuan and ACT van Duin, FUEL, 297, 120724 (2021). (DOI: 10.1016/j.fuel.2021.120724) (abstract)
Mechanism of nanocrystallization temperature shifting during ion irradiation of metallic glasses, L Shao and D Chen and A Zare and DA Lucca, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 497, 28-33 (2021). (DOI: 10.1016/j.nimb.2021.03.012) (abstract)
Interaction energy between neuronal cell receptors and peptoid ligands, M Yasodharababu and SL Servoss and AK Nair, JOURNAL OF BIOMECHANICS, 121, 110381 (2021). (DOI: 10.1016/j.jbiomech.2021.110381) (abstract)
Contacts transition induced stiffening mechanism in CNT-network/epoxy composites, K Duan and SH Liu and XB Li and L Li and YJ Hu and XL Wang, CARBON, 178, 767-774 (2021). (DOI: 10.1016/j.carbon.2021.03.060) (abstract)
Atomic insights into the sintering process of polycyclic aromatic hydrocarbon clusters, DY Hou and QZ Chu and DP Chen and L Pascazio and M Kraft and XQ You, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 38, 1181-1188 (2021). (DOI: 10.1016/j.proci.2020.06.368) (abstract)
Accurate prediction of vacancy cluster structures and energetics in bcc transition metals, J Hou and YW You and XS Kong and J Song and CS Liu, ACTA MATERIALIA, 211, 116860 (2021). (DOI: 10.1016/j.actamat.2021.116860) (abstract)
Segmental Lennard-Jones interactions for semi-flexible polymer networks, C Floyd and A Chandresekaran and HR Ni and Q Ni and GA Papoian, MOLECULAR PHYSICS, 119, e1910358 (2021). (DOI: 10.1080/00268976.2021.1910358) (abstract)
Modeling the Structure and Dynamics of Lithium Borosilicate Glasses with Ab Initio Molecular Dynamics Simulations, T Ohkubo and S Urata and Y Imamura and T Taniguchi and N Ishioka and M Tanida and E Tsuchida and L Deng and JC Du, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 8080-8089 (2021). (DOI: 10.1021/acs.jpcc.1c00309) (abstract)
A discussion for the formation of cassie droplet on nanostructured surface using molecular dynamics simulation, D Niu and HT Gao and YY Yan, CASE STUDIES IN THERMAL ENGINEERING, 25, 100976 (2021). (DOI: 10.1016/j.csite.2021.100976) (abstract)
Effect of sink strength on coherency loss of precipitates in dilute Cu- base alloys during in situ ion irradiation, L Wang and D Martin and WY Chen and PM Baldo and MM Li and BD Wirth and SJ Zinkle, ACTA MATERIALIA, 210, 116812 (2021). (DOI: 10.1016/j.actamat.2021.116812) (abstract)
Sluggish diffusion in random equimolar FCC alloys, MS Daw and M Chandross, PHYSICAL REVIEW MATERIALS, 5, 043603 (2021). (DOI: 10.1103/PhysRevMaterials.5.043603) (abstract)
Atomistic Insights into H2O2 Direct Synthesis of Ni-Pt Nanoparticle Catalysts under Water Solvents by Reactive Molecular Dynamics Simulations, MJ Banisalman and HW Lee and H Koh and SS Han, ACS APPLIED MATERIALS & INTERFACES, 13, 17577-17585 (2021). (DOI: 10.1021/acsami.1c01947) (abstract)
Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional, PM Piaggi and AZ Panagiotopoulos and PG Debenedetti and R Car, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3065-3077 (2021). (DOI: 10.1021/acs.jctc.1c00041) (abstract)
Indentation and scratching of iron by a rotating tool-a molecular dynamics study, IA Alhafez and CJ Ruestes and EM Bringa and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 194, 110445 (2021). (DOI: 10.1016/j.commatsci.2021.110445) (abstract)
Investigation of interface compatibility in stiff polymer/metal-organic frameworks, K Gao and X Guo and B Zheng and J Wang and L Wang, MATERIALS TODAY CHEMISTRY, 20, 100458 (2021). (DOI: 10.1016/j.mtchem.2021.100458) (abstract)
Understanding the Solution-Phase Growth of Cu and Ag Nanowires and Nanocubes from First Principles, KA Fichthorn and ZH Chen and ZF Chen and RM Rioux and MJ Kim and BJ Wiley, LANGMUIR, 37, 4419-4431 (2021). (DOI: 10.1021/acs.langmuir.1c00384) (abstract)
Efficient oxygen reduction reaction by a highly porous, nitrogen-doped carbon sphere electrocatalyst through space confinement effect in nanopores, ZY Mo and WY Yang and S Gao and JK Shang and YJ Ding and WZ Sun and Q Li, JOURNAL OF ADVANCED CERAMICS, 10, 714-728 (2021). (DOI: 10.1007/s40145-021-0466-1) (abstract)
Stress Relaxation Behaviors of Monocrystalline Silicon Coated with Amorphous SiO2 Film: A Molecular Dynamics Study, J Chen and L Fang and M Zhang and WX Peng and K Sun and J Han, ACTA MECHANICA SOLIDA SINICA, 34, 506-515 (2021). (DOI: 10.1007/s10338-021-00231-1) (abstract)
Evaluating the fire risk associated with cladding panels: An overview of fire incidents, policies, and future perspective in fire standards, ACY Yuen and TBY Chen and A Li and IMD Cordeiro and LZ Liu and HR Liu and ALP Lo and QN Chan and GH Yeoh, FIRE AND MATERIALS, 45, 663-689 (2021). (DOI: 10.1002/fam.2973) (abstract)
Nanoindentation of Nanoglasses Tested by Molecular Dynamics Simulations: Influence of Structural Relaxation and Chemical Segregation on the Mechanical Response, O Adjaoud and K Albe, FRONTIERS IN MATERIALS, 8, 664220 (2021). (DOI: 10.3389/fmats.2021.664220) (abstract)
Ion-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses, L Deng and K Miyatani and M Suehara and S Amma and M Ono and S Urata and JC Du, NPJ MATERIALS DEGRADATION, 5, 15 (2021). (DOI: 10.1038/s41529-021-00159-4) (abstract)
On the origin of kinking in layered crystalline solids, G Plummer and H Rathod and A Srivastava and M Radovic and T Ouisse and M Yildizhan and POA Persson and K Lambrinou and MW Barsoum and GJ Tucker, MATERIALS TODAY, 43, 45-52 (2021). (DOI: 10.1016/j.mattod.2020.11.014) (abstract)
Finite-temperature materials modeling from the quantum nuclei to the hot electron regime, N Lopanitsyna and C Ben Mahmoud and M Ceriotti, PHYSICAL REVIEW MATERIALS, 5, 043802 (2021). (DOI: 10.1103/PhysRevMaterials.5.043802) (abstract)
Mechanical behaviour of 2D hybrid structure fabricated by doping graphene with triangular h-BN cells, ZQ Jia and GT Wang and LY Wang and C Tang and CY Wang, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 154, 110074 (2021). (DOI: 10.1016/j.jpcs.2021.110074) (abstract)
Molecular dynamics simulation of AFM tip-based hot scratching of nanocrystalline GaAs, PF Fan and S Goel and XC Luo and YD Yan and YQ Geng and Y He and YZ Wang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 130, 105832 (2021). (DOI: 10.1016/j.mssp.2021.105832) (abstract)
Interatomic potential parameterization using particle swarm optimization: Case study of glassy silica, R Christensen and SS Sorensen and H Liu and K Li and M Bauchy and MM Smedskjaer, JOURNAL OF CHEMICAL PHYSICS, 154, 134505 (2021). (DOI: 10.1063/5.0041183) (abstract)
Calculation of self-diffusion coefficients in supercritical carbon dioxide using mean force kinetic theory, B Scheiner and TJ Yoon, JOURNAL OF CHEMICAL PHYSICS, 154, 134101 (2021). (DOI: 10.1063/5.0045211) (abstract)
Glass polyamorphism in gallium: Two amorphous solid states and their transformation on the potential energy landscape, YZ Liu and G Sun and LM Xu, JOURNAL OF CHEMICAL PHYSICS, 154, 134503 (2021). (DOI: 10.1063/5.0038058) (abstract)
Molecular fluid flow in MoS2 nanoporous membranes and hydrodynamics interactions, JPK Abal and MC Barbosa, JOURNAL OF CHEMICAL PHYSICS, 154, 134506 (2021). (DOI: 10.1063/5.0039963) (abstract)
Dynamic and weak electric double layers in ultrathin nanopores, M Heiranian and Y Noh and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 154, 134703 (2021). (DOI: 10.1063/5.0048011) (abstract)
Organic Spacers in 2D Perovskites: General Trends and Structure- Property Relationships from Computational Studies, F Jahanbakhshi and M Mladenovic and M Dankl and A Boziki and P Ahlawat and U Rothlisberger, HELVETICA CHIMICA ACTA, 104 (2021). (DOI: 10.1002/hlca.202000232) (abstract)
Coarse graining and adsorption in bottlebrush-colloid mixtures, P Corsi and AG Garcia and E Roma and T Gasperi and B Capone, SOFT MATTER, 17, 3681-3687 (2021). (DOI: 10.1039/d1sm00141h) (abstract)
Stacking of Monolayer Graphene Particles at a Water-Vapor Interface, DM Goggin and RH Bei and R Anderson and DA Gomez-Gualdron and JR Samaniuk, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 7880-7888 (2021). (DOI: 10.1021/acs.jpcc.0c11447) (abstract)
Anisotropic Coarse-Grained Model for Conjugated Polymers: Investigations into Solution Morphologies, AE Cohen and NE Jackson and JJ de Pablo, MACROMOLECULES, 54, 3780-3789 (2021). (DOI: 10.1021/acs.macromol.1c00302) (abstract)
Molecular dynamic simulation on the density of titanium dioxide and silver water-based nanofluids using ternary mixture model, MM Heyhat and M Abbasi and A Rajabpour, JOURNAL OF MOLECULAR LIQUIDS, 333, 115966 (2021). (DOI: 10.1016/j.molliq.2021.115966) (abstract)
Coarse-grained nucleic acid-protein model for hybrid nanotechnology, J Procyk and E Poppleton and P Sulc, SOFT MATTER, 17, 3586-3593 (2021). (DOI: 10.1039/d0sm01639j) (abstract)
A predictive coarse-grained model for position-specific effects of post-translational modifications, TM Perdikari and N Jovic and GL Dignon and YC Kim and NL Fawzi and J Mittal, BIOPHYSICAL JOURNAL, 120, 1187-1197 (2021). (DOI: 10.1016/j.bpj.2021.01.034) (abstract)
Hemimicelle formation of semi-fluorocarbon chains at air-water interface: coarse-grained molecular dynamics study with an extension of the SPICA force field, HOS Yadav and S Harada and AT Kuo and S Urata and W Shinoda, MOLECULAR PHYSICS, 119, e1910355 (2021). (DOI: 10.1080/00268976.2021.1910355) (abstract)
Electronic structure of aqueous two-dimensional photocatalyst, DW Kang and XH Kong and V Michaud-Rioux and YC Chen and ZT Mi and H Guo, NPJ COMPUTATIONAL MATERIALS, 7, 47 (2021). (DOI: 10.1038/s41524-021-00516-6) (abstract)
Microstructure Maps of Complex Perovskite Materials from Extensive Monte Carlo Sampling Using Machine Learning Enabled Energy Model, HA Chen and PH Tang and GJ Chen and CC Chang and CW Pao, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 3591-3599 (2021). (DOI: 10.1021/acs.jpclett.1c00410) (abstract)
Sequence effects on internal structure of droplets of associative polymers, K Singh and Y Rabin, BIOPHYSICAL JOURNAL, 120, 1210-1218 (2021). (DOI: 10.1016/j.bpj.2020.08.021) (abstract)
Precisely Controlled Vertical Alignment in Mesostructured Carbon Thin Films for Efficient Electrochemical Sensing, RC Wang and K Lan and RF Lin and XX Jing and CT Hung and XM Zhang and LL Liu and Y Yang and G Chen and XG Liu and CH Fan and AM El-Toni and A Khan and Y Tang and DY Zhao, ACS NANO, 15, 7713-7721 (2021). (DOI: 10.1021/acsnano.1c01367) (abstract)
Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties, ES Penev and N Marzari and BI Yakobson, ACS NANO, 15, 5959-5976 (2021). (DOI: 10.1021/acsnano.0c10504) (abstract)
Bond Switching in Densified Oxide Glass Enables Record-High Fracture Toughness, T To and SS Sorensen and JFS Christensen and R Christensen and LR Jensen and M Bockowski and M Bauchy and MM Smedskjaer, ACS APPLIED MATERIALS & INTERFACES, 13, 17753-17765 (2021). (DOI: 10.1021/acsami.1c00435) (abstract)
Droplet Control Based on Pinning and Substrate Wettability, PE Theodorakis and A Amirfazli and B Hu and ZZ Che, LANGMUIR, 37, 4248-4255 (2021). (DOI: 10.1021/acs.langmuir.1c00215) (abstract)
Molecular dynamics simulation of helium bubble ultimate pressure in alpha-Fe, X Li and YH Yin and YZ Zhang, ACTA PHYSICA SINICA, 70, 076101 (2021). (DOI: 10.7498/aps.70.20201409) (abstract)
Characterization of the strain rate effect under uniaxial loading for nanoporous gold, GZ Voyiadjis and MH Saffarini and CJ Ruestes, COMPUTATIONAL MATERIALS SCIENCE, 194, 110425 (2021). (DOI: 10.1016/j.commatsci.2021.110425) (abstract)
Budding and Fission of Nanovesicles Induced by Membrane Adsorption of Small Solutes, R Ghosh and V Satarifard and A Grafmuller and R Lipowsky, ACS NANO, 15, 7237-7248 (2021). (DOI: 10.1021/acsnano.1c00525) (abstract)
Substrate effect and temperature dependence of thermal transport characteristics in GaN-based graphene, WL Bao and ZL Wang and GF Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 173, 121266 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121266) (abstract)
Predicting the early-stage creep dynamics of gels from their static structure by machine learning, H Liu and SQ Xiao and LW Tang and E Bao and E Li and C Yang and ZJ Zhao and G Sant and MM Smedskjaer and LJ Guo and M Bauchy, ACTA MATERIALIA, 210, 116817 (2021). (DOI: 10.1016/j.actamat.2021.116817) (abstract)
Examining the Role of Different Molecular Interactions on Activation Energies and Activation Volumes in Liquid Water, ZA Piskulich and WH Thompson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 2659-2671 (2021). (DOI: 10.1021/acs.jctc.0c01217) (abstract)
Development of modified embedded-atom model and molecular dynamics simulation of cesium, WM Lv and LM Yan and ZM Wang and DQ Zhang and XJ Li and H Wang and YD Hu and BH Yue, COMPUTATIONAL MATERIALS SCIENCE, 194, 110451 (2021). (DOI: 10.1016/j.commatsci.2021.110451) (abstract)
Insights into the tensile behavior of polymer nanofibers with hierarchically twisted chains, H Liu and CH Wang and J Tan and WM Yang and LS Cheng, COMPUTATIONAL MATERIALS SCIENCE, 194, 110463 (2021). (DOI: 10.1016/j.commatsci.2021.110463) (abstract)
Tuning nanoscale adhesive contact behavior to a near ideal Hertzian state via graphene coverage, YC Chen and ZZ Guan and W Yang and YT Yao and HL Wang, COMPUTATIONAL MATERIALS SCIENCE, 194, 110427 (2021). (DOI: 10.1016/j.commatsci.2021.110427) (abstract)
Reinforcement of polymer nanocomposites by a-graphyne nanotubes: A multiscale simulation, G Najafi and MM Mashhadi and MMS Fakhrabadi, COMPUTATIONAL MATERIALS SCIENCE, 194, 110431 (2021). (DOI: 10.1016/j.commatsci.2021.110431) (abstract)
Atomistic study and continuum modeling of solute strengthening in slip- CTB interaction, JX Mao and DY Hu and J Song and FC Meng and RQ Wang, COMPUTATIONAL MATERIALS SCIENCE, 194, 110430 (2021). (DOI: 10.1016/j.commatsci.2021.110430) (abstract)
Thermal conductivities of different period Si/Ge superlattices, YG Liu and JS Hao and GL Ren and JW Zhang, ACTA PHYSICA SINICA, 70, 073101 (2021). (DOI: 10.7498/aps.70.20201789) (abstract)
Liquid crystal droplets under extreme confinement probed by a multiscale simulation approach, Z Sumer and FA Fernandez and A Striolo, LIQUID CRYSTALS, 48, 1827-1839 (2021). (DOI: 10.1080/02678292.2021.1902581) (abstract)
Tension-compression behavior in gold nanoparticle arrays: a molecular dynamics study, FJ Valencia and N Amigo and EM Bringa, NANOTECHNOLOGY, 32, 145715 (2021). (DOI: 10.1088/1361-6528/abd5e8) (abstract)
A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study, B Tirri and G Mazzone and A Ottochian and J Gomar and U Raucci and C Adamo and I Ciofini, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 1054-1063 (2021). (DOI: 10.1002/jcc.26505) (abstract)
Bouncing and sticking collisions of organic nanoparticles: Atomistic study, C Anders and HM Urbassek, ASTRONOMY & ASTROPHYSICS, 647, L13 (2021). (DOI: 10.1051/0004-6361/202140295) (abstract)
A Computational Study of Isopropyl Alcohol Adsorption and Diffusion in UiO-66 Metal-Organic Framework: The Role of Missing Linker Defect, SS Wang and MC Oliver and Y An and EY Chen and ZB Su and A Kleinhammes and Y Wu and LL Huang, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 3690-3699 (2021). (DOI: 10.1021/acs.jpcb.0c11252) (abstract)
Overscreening, Co-Ion-Dominated Electroosmosis, and Electric Field Strength Mediated Flow Reversal in Polyelectrolyte Brush Functionalized Nanochannels, TH Pial and HS Sachar and PR Desai and S Das, ACS NANO, 15, 6507-6516 (2021). (DOI: 10.1021/acsnano.0c09248) (abstract)
CHARMM-GUI Polymer Builder for Modeling and Simulation of Synthetic Polymers, YK Choi and SJ Park and S Park and S Kim and NR Kern and J Lee and W Im, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 2431-2443 (2021). (DOI: 10.1021/acs.jctc.1c00169) (abstract)
Elastoplastic Approach Based on Microscopic Insights for the Steady State and Transient Dynamics of Sheared Disordered Solids, C Liu and S Dutta and P Chaudhuri and K Martens, PHYSICAL REVIEW LETTERS, 126, 138005 (2021). (DOI: 10.1103/PhysRevLett.126.138005) (abstract)
Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach, F Deissenbeck and C Freysoldt and M Todorova and J Neugebauer and S Wippermann, PHYSICAL REVIEW LETTERS, 126, 136803 (2021). (DOI: 10.1103/PhysRevLett.126.136803) (abstract)
Evolution of the structure with the composition and the defect arrangement in the gadolinium and samarium doped and co-doped ceria systems: A molecular dynamics study, S Vives and D Ramel and C Meunier, SOLID STATE IONICS, 364, 115611 (2021). (DOI: 10.1016/j.ssi.2021.115611) (abstract)
Properties of nuclear pastas, JA Lopez and CO Dorso and G Frank, FRONTIERS OF PHYSICS, 16, 24301 (2021). (DOI: 10.1007/s11467-020-1004-2) (abstract)
Direct observation of layer-stacking and oriented wrinkles in multilayer hexagonal boron nitride, LX Chen and K Elibol and HF Cai and CX Jiang and WH Shi and C Chen and HS Wang and XJ Wang and XJ Mu and C Li and K Watanabe and T Taniguchi and YF Guo and JC Meyer and HM Wang, 2D MATERIALS, 8, 024001 (2021). (DOI: 10.1088/2053-1583/abd41e) (abstract)
Enhanced self-healing of irradiation defects near a Ni-graphene interface by damaged graphene: Insights from atomistic modeling, H Huang and XB Tang and K Xie and Q Peng, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 151, 109909 (2021). (DOI: 10.1016/j.jpcs.2020.109909) (abstract)
Comparison study on surface and thermo-chemical properties of PFPE lubricants on DLC film through MD simulations, JA Song and S Talukder and SM Rahman and YN Jung and CD Yeo, TRIBOLOGY INTERNATIONAL, 156, 106835 (2021). (DOI: 10.1016/j.triboint.2020.106835) (abstract)
Taking a closer look: A molecular-dynamics investigation of microscopic and apparent dynamic contact angles, JC Fernandez-Toledano and TD Blake and J De Coninck, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 587, 311-323 (2021). (DOI: 10.1016/j.jcis.2020.12.013) (abstract)
Carbon diffusion in concentrated Fe-C glasses, S Soltani and J Rottler and CW Sinclair, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 035003 (2021). (DOI: 10.1088/1361-651X/abdc68) (abstract)
Mechanical properties and deformation behavior of the magnesium crystal with nano-cracks, N Li and N Ding and JX Zhou and L Liu and F Zairi and YS Yang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 035006 (2021). (DOI: 10.1088/1361-651X/abde8c) (abstract)
Modelling the interactions and diffusion of NO in amorphous SiO2, MV Mistry and J Cottom and K Patel and AL Shluger and GC Sosso and G Pobegen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 035008 (2021). (DOI: 10.1088/1361-651X/abdc69) (abstract)
Beryllium-driven structural evolution at the divertor surface, MA Cusentino and MA Wood and AP Thompson, NUCLEAR FUSION, 61, 046049 (2021). (DOI: 10.1088/1741-4326/abe7bd) (abstract)
The morphology of doubly-clamped graphene nanoribbons, C Brand and MRA Monazam and C Mangler and Y Lilach and O Cheshnovsky and M Arndt and J Kotakoski, 2D MATERIALS, 8, 025035 (2021). (DOI: 10.1088/2053-1583/abe952) (abstract)
Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles, B Mortazavi and B Javvaji and F Shojaei and T Rabczuk and AV Shapeev and XY Zhuang, NANO ENERGY, 82, 105716 (2021). (DOI: 10.1016/j.nanoen.2020.105716) (abstract)
Total-transmission and total-reflection of individual phonons in phononic crystal nanostructures, PF Jiang and YL Ouyang and WJ Ren and CQ Yu and J He and J Chen, APL MATERIALS, 9, 040703 (2021). (DOI: 10.1063/5.0046509) (abstract)
Ion Pairing, Clustering and Transport in a LiFSI-TMP Electrolyte as Functions of Salt Concentration using Molecular Dynamics Simulations, DE Galvez-Aranda and JM Seminario, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 168, 040511 (2021). (DOI: 10.1149/1945-7111/abf0d8) (abstract)
Single- and dual-mode Rayleigh-Taylor instability at microscopic scale, JC Ding and PY Sun and SH Huang and XS Luo, PHYSICS OF FLUIDS, 33, 042102 (2021). (DOI: 10.1063/5.0042505) (abstract)
Microstructured Macromaterials Based on IPN Microgels, IR Nasimova and VY Rudyak and AP Doroganov and EP Kharitonova and EY Kozhunova, POLYMERS, 13, 1078 (2021). (DOI: 10.3390/polym13071078) (abstract)
Me-graphane: tailoring the structural and electronic properties of Me- graphene via hydrogenation, E Marinho and PAD Autreto, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 9483-9491 (2021). (DOI: 10.1039/d0cp06684b) (abstract)
Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations, M Brehm and M Thomas, MOLECULES, 26, 1875 (2021). (DOI: 10.3390/molecules26071875) (abstract)
Nano-confinement effects on liquid pressure, A Zou and SC Maroo, PHYSICS OF FLUIDS, 33, 042007 (2021). (DOI: 10.1063/5.0044938) (abstract)
Orc4 spatiotemporally stabilizes centromeric chromatin, L Sreekumar and K Kumari and K Guin and A Bakshi and N Varshney and BC Thimmappa and L Narlikar and R Padinhateeri and R Siddharthan and K Sanyal, GENOME RESEARCH, 31, 607-621 (2021). (DOI: 10.1101/gr.265900.120) (abstract)
Atomistic investigation of GFRP composites under chloride environment, XQ Wang and D Lau, ADVANCES IN STRUCTURAL ENGINEERING, 24, 1138-1149 (2021). (DOI: 10.1177/1369433220961749) (abstract)
Changes in Electrical Conductance of Polymer Composites Melts Due to Carbon Nanofiller Particles Migration, OV Lebedev and GP Goncharuk and AN Ozerin, POLYMERS, 13, 1030 (2021). (DOI: 10.3390/polym13071030) (abstract)
Molecular dynamics simulation of monocrystalline copper nano-scratch process under the excitation of ultrasonic vibration, JH Chen and QY Zheng and ZY Zhou and C Ding and ZY Piao, MATERIALS RESEARCH EXPRESS, 8, 046507 (2021). (DOI: 10.1088/2053-1591/abf2eb) (abstract)
Combined Peridynamics and Discrete Multiphysics to Study the Effects of Air Voids and Freeze-Thaw on the Mechanical Properties of Asphalt, D Sanfilippo and B Ghiassi and A Alexiadis and AG Hernandez, MATERIALS, 14, 1579 (2021). (DOI: 10.3390/ma14071579) (abstract)
Machine-Learning-Based Atomistic Model Analysis on High-Temperature Compressive Creep Properties of Amorphous Silicon Carbide, A Kubo and Y Umeno, MATERIALS, 14, 1597 (2021). (DOI: 10.3390/ma14071597) (abstract)
Atomistic Insights into Oxidation of Chemical Passivated Silicon (100) Surface: Reactive Molecular Dynamic Simulations, SD Yuan and XY Wang and H Zhang and SL Yuan, CHINESE JOURNAL OF CHEMISTRY, 39, 896-902 (2021). (DOI: 10.1002/cjoc.202000476) (abstract)
Coarse-grained molecular dynamics simulation of wettability and bleed out of capillary underfill, H Ito and S Matsumoto and T Suzuki and T Sugii and T Terasaki and H Moriya, AIP ADVANCES, 11, 045112 (2021). (DOI: 10.1063/5.0037400) (abstract)
Shear deformations in crystalline alkali-silica reaction products at the molecular scale: anisotropy and role of specific ion effects, T Honorio, MATERIALS AND STRUCTURES, 54, 86 (2021). (DOI: 10.1617/s11527-021-01671-4) (abstract)
Synthesis of magnesium-based binary powders with high reactivity using a coprecipitation method, BG Kim and HH Choi and JH Son and S Yang and YK Byeun and MS Kwon and AA Tiamiyu and J Zhang and YG Jung, JOURNAL OF NANOPARTICLE RESEARCH, 23, 100 (2021). (DOI: 10.1007/s11051-021-05204-6) (abstract)
Dynamic heterogeneity, cooperative motion, and Johari-Goldstein beta- relaxation in a metallic glass-forming material exhibiting a fragile-to- strong transition, H Zhang and XY Wang and HB Yu and JF Douglas, EUROPEAN PHYSICAL JOURNAL E, 44, 56 (2021). (DOI: 10.1140/epje/s10189-021-00060-7) (abstract)
Fluctuations of non-ergodic stochastic processes, G George and L Klochko and AN Semenov and J Baschnagel and JP Wittmer, EUROPEAN PHYSICAL JOURNAL E, 44, 54 (2021). (DOI: 10.1140/epje/s10189-021-00070-5) (abstract)
Non-Symmetrical Collapse of an Empty Cylindrical Cavity Studied with Smoothed Particle Hydrodynamics, A Albano and A Alexiadis, APPLIED SCIENCES-BASEL, 11, 3500 (2021). (DOI: 10.3390/app11083500) (abstract)
Understanding Covalent Grafting of Nanotubes onto Polymer Nanocomposites: Molecular Dynamics Simulation Study, S Yang, SENSORS, 21, 2621 (2021). (DOI: 10.3390/s21082621) (abstract)
A Mechanism of Anti-Oxidation Coating Design Based on Inhibition Effect of Interface Layer on Ions Diffusion within Oxide Scale, B Yu and Y Liu and LQ Wei and XM Zhang and YC Du and YH Wang and SF Ye, COATINGS, 11, 454 (2021). (DOI: 10.3390/coatings11040454) (abstract)
Computer Study of Silicene Channel Structure Based on the Transport of Li+, AE Galashev and KA Ivanichkina, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 95, 724-729 (2021). (DOI: 10.1134/S0036024421040063) (abstract)
Open and Anisotropic Soft Regions in a Model Polymer Glass, CA Massa and F Puosi and A Tripodo and D Leporini, POLYMERS, 13, 1336 (2021). (DOI: 10.3390/polym13081336) (abstract)
Molecular Dynamics Study of Structural Properties of Refining Slag with Various CaO/Al2O3 Ratios, HX Zhao and JS Li and SF Yang and J Liu and W Liu, MINERALS, 11, 398 (2021). (DOI: 10.3390/min11040398) (abstract)
Transformations of the Microstructure and Phase Compositions of Titanium Alloys during Ultrasonic Impact Treatment. Part I. Commercially Pure Titanium, A Panin and A Dmitriev and A Nikonov and M Kazachenok and O Perevalova and E Sklyarova, METALS, 11, 562 (2021). (DOI: 10.3390/met11040562) (abstract)
Numerical Study and Experimental Validation of Deformation of FCC CuAl Single Crystal Obtained by Additive Manufacturing, AY Nikonov and AI Dmitriev and DV Lychagin and LL Lychagina and AA Bibko and OS Novitskaya, METALS, 11, 582 (2021). (DOI: 10.3390/met11040582) (abstract)
The energy landscape governs ductility in disordered materials, LW Tang and H Liu and G Ma and T Du and N Mousseau and W Zhou and M Bauchy, MATERIALS HORIZONS, 8, 1242-1252 (2021). (DOI: 10.1039/d0mh00980f) (abstract)
Radiation damage buildup and basal vacancy cluster formation in hcp zirconium: A molecular dynamics study, JT Tian and QJ Feng and J Zheng and X Liu and W Zhou, JOURNAL OF NUCLEAR MATERIALS, 551, 152920 (2021). (DOI: 10.1016/j.jnucmat.2021.152920) (abstract)
Viscoelastic Response of Neurofilaments: An Atomistic Simulation Approach, MI Khan and F Hasan and KAA Mahmud and A Adnan, BIOMOLECULES, 11, 540 (2021). (DOI: 10.3390/biom11040540) (abstract)
A Molecular Dynamics Study of Heat Transfer Enhancement during Phase Change from a Nanoengineered Solid Surface, AKMM Morshed and MR Bin Shahadat and MRH Roni and AS Masnoon and SAA Shamim and TC Paul, PROCESSES, 9, 715 (2021). (DOI: 10.3390/pr9040715) (abstract)
First Steps towards Understanding the Non-Linear Impact of Mg on Calcite Solubility: A Molecular Dynamics Study, JA Koskamp and SER Hernandez and NH De Leeuw and M Wolthers, MINERALS, 11, 407 (2021). (DOI: 10.3390/min11040407) (abstract)
Effect of the External Velocity on the Exfoliation Properties of Graphene from Amorphous SiO2 Surface, Q Zhang and X Pang and YL Zhao, CRYSTALS, 11, 454 (2021). (DOI: 10.3390/cryst11040454) (abstract)
An All-Atom Simulation Study of Gas Detonation Forming Technique, A Kulkarni and V Karkaria and M Nandgaonkar and SP Patil and B Markert, METALS, 11, 611 (2021). (DOI: 10.3390/met11040611) (abstract)
The Modified Void Nucleation and Growth Model (MNAG) for Damage Evolution in BCC Ta, J Chen and DJ Luscher and SJ Fensin, APPLIED SCIENCES-BASEL, 11, 3378 (2021). (DOI: 10.3390/app11083378) (abstract)
Statistical Analysis on the Structural Size of Simulated Thin Film Growth with Molecular Dynamics for Glancing Angle Incidence Deposition, H Badorreck and L Jensen and D Ristau and M Jupe, COATINGS, 11, 469 (2021). (DOI: 10.3390/coatings11040469) (abstract)
The Impact of Kerogen Tortuosity on Shale Permeability, J Aljaberi and S Alafnan and G Glatz and AS Sultan and C Afagwu, SPE JOURNAL, 26, 765-779 (2021). (DOI: 10.2118/204469-PA) (abstract)
Investigation of thermocapillary migration of nanodroplets using molecular dynamics, M Frank and M Lappa and P Capobianchi, PHYSICS OF FLUIDS, 33, 042110 (2021). (DOI: 10.1063/5.0045263) (abstract)
Sintering mechanism of Ag-Pd nanoalloy film for power electronic packaging, Q Jia and GS Zou and HQ Zhang and WA Wang and H Ren and ZW A and ZY Deng and SH Yan and DZ Shen and L Liu, APPLIED SURFACE SCIENCE, 554, 149579 (2021). (DOI: 10.1016/j.apsusc.2021.149579) (abstract)
Structure of glycerol-Mg2+-smectites/vermiculites complex based on molecular dynamics and implementation of the model for X-ray diffraction modeling, M Kowalik and M Szczerba and B Barylska and M Skiba, APPLIED CLAY SCIENCE, 206, 106066 (2021). (DOI: 10.1016/j.clay.2021.106066) (abstract)
Phase evolution in two-phase alloys during severe plastic deformation, N Pant and N Verma and Y Ashkenazy and P Bellon and RS Averback, ACTA MATERIALIA, 210, 116826 (2021). (DOI: 10.1016/j.actamat.2021.116826) (abstract)
Weaker bonding can give larger thermal conductance at highly mismatched interfaces, B Xu and SQ Hu and SW Hung and C Shao and H Chandra and FR Chen and T Kodama and J Shiomi, SCIENCE ADVANCES, 7, eabf8197 (2021). (DOI: 10.1126/sciadv.abf8197) (abstract)
A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure alpha- FAPbI(3), P Ahlawat and A Hinderhofer and EA Alharbi and HZ Lu and A Ummadisingu and HY Niu and M Invernizzi and SM Zakeeruddin and MI Dar and F Schreiber and A Hagfeldt and M Gratzel and U Rothlisberger and M Parrinello, SCIENCE ADVANCES, 7, eabe3326 (2021). (DOI: 10.1126/sciadv.abe3326) (abstract)
Molecular Dynamics Simulation of Tensile Mechanical Properties of Ni/Ni3Al, X Zhu and WG Jiang and YC Li and H Lv, RARE METAL MATERIALS AND ENGINEERING, 50, 1254-1262 (2021). (abstract)
Coarsening of solid beta-Sn particles in liquid Pb-Sn alloys: Reinterpretation of experimental data in the framework of trans- interface-diffusion-controlled coarsening, JF Hickman and Y Mishin and V Ozolins and AJ Ardell, PHYSICAL REVIEW MATERIALS, 5, 043401 (2021). (DOI: 10.1103/PhysRevMaterials.5.043401) (abstract)
High CO2 absorption capacity of metal-based ionic liquids: A molecular dynamics study, BW Li and CL Wang and YQ Zhang and YL Wang, GREEN ENERGY & ENVIRONMENT, 6, 253-260 (2021). (DOI: 10.1016/j.gee.2020.04.009) (abstract)
The hidden structure dependence of the chemical life of dislocations, X Zhou and JR Mianroodi and AK Da Silva and T Koenig and GB Thompson and P Shanthraj and D Ponge and B Gault and B Svendsen and D Raabe, SCIENCE ADVANCES, 7, eabf0563 (2021). (DOI: 10.1126/sciadv.abf0563) (abstract)
Elastic Properties of Chiral Metallic Nanotubes Formed from Cubic Crystals, IA Bryukhanov and MA Volkov and VA Gorodtsov and DS Lisovenko, PHYSICAL MESOMECHANICS, 24, 464-474 (2021). (DOI: 10.1134/S1029959921040111) (abstract)
Mechanical behavior of actin and spectrin subjected to high strain rate: A molecular dynamics simulation study, MI Khan and SF Ferdous and A Adnan, COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 19, 1738-1749 (2021). (DOI: 10.1016/j.csbj.2021.03.026) (abstract)
Quantitative structure-plasticity relationship in metallic glass: A machine learning study*, YC Wu and B Xu and YT Sun and PF Guan, CHINESE PHYSICS B, 30, 057103 (2021). (DOI: 10.1088/1674-1056/abdda5) (abstract)
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape, K Kowalski and R Bair and NP Bauman and JS Boschen and EJ Bylaska and J Daily and WA de Jong and T Dunning and N Govind and RJ Harrison and M Keceli and K Keipert and S Krishnamoorthy and S Kumar and E Mutlu and B Palmer and A Panyala and B Peng and RM Richard and TP Straatsma and P Sushko and EF Valeev and M Valiev and HJJ van Dam and JM Waldrop and DB Williams-Young and C Yang and M Zalewski and TL Windus, CHEMICAL REVIEWS, 121, 4962-4998 (2021). (DOI: 10.1021/acs.chemrev.0c00998) (abstract)
Shock wave propagation through air: a reactive molecular dynamics study, S Pal and N Mitra, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 477, 20200676 (2021). (DOI: 10.1098/rspa.2020.0676) (abstract)
Temperature and its control in molecular dynamics simulations, MS Harish and PK Patra, MOLECULAR SIMULATION, 47, 701-729 (2021). (DOI: 10.1080/08927022.2021.1907382) (abstract)
Molecular dynamics study on the co-doping effect of Al2O3 and fluorine to reduce Rayleigh scattering of silica glass, S Urata and N Nakamura and T Tada and H Hosono, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 5001-5015 (2021). (DOI: 10.1111/jace.17774) (abstract)
Monte-Carlo Simulations of Soft Matter Using SIMONA: A Review of Recent Applications, M Penaloza-Amion and E Sedghamiz and M Kozlowska and C Degitz and C Possel and W Wenzel, FRONTIERS IN PHYSICS, 9, 635959 (2021). (DOI: 10.3389/fphy.2021.635959) (abstract)
Molecular dynamic simulation study on formation of water channel in oil film detachment process controlled by surfactant polarity, LX Zhou and YG Yan and SC Li and KX Wang, CHEMICAL PHYSICS LETTERS, 771, 138502 (2021). (DOI: 10.1016/j.cplett.2021.138502) (abstract)
Improved thermal stability and tunable interfacial thermal resistance in a phosphorene/hBN bilayer heterostructure, T Li, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 131, 114761 (2021). (DOI: 10.1016/j.physe.2021.114761) (abstract)
Effects of grinding speeds on the subsurface damage of single crystal silicon based on molecular dynamics simulations, PH Li and XG Guo and S Yuan and M Li and RK Kang and DM Guo, APPLIED SURFACE SCIENCE, 554, 149668 (2021). (DOI: 10.1016/j.apsusc.2021.149668) (abstract)
Microfabric characteristics of kaolinite flocculates and aggregates ? Insights from large-scale molecular dynamics simulations, HM Sun and W Yang and RP Chen and X Kang, APPLIED CLAY SCIENCE, 206, 106073 (2021). (DOI: 10.1016/j.clay.2021.106073) (abstract)
Thermodiffusion and ion transport in doped ceria by molecular dynamics simulations, S Grieshammer and IV Belova and GE Murch, ACTA MATERIALIA, 210, 116802 (2021). (DOI: 10.1016/j.actamat.2021.116802) (abstract)
Simulations of Ionic Liquids Confined in Surface-Functionalized Nanoporous Carbons: Implications for Energy Storage, E Lahrar and I Deroche and CM Ghimbeu and P Simon and C Merlet, ACS APPLIED NANO MATERIALS, 4, 4007-4015 (2021). (DOI: 10.1021/acsanm.1c00342) (abstract)
A ductility criterion for bcc high entropy alloys, E Mak and BL Yin and WA Curtin, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 152, 104389 (2021). (DOI: 10.1016/j.jmps.2021.104389) (abstract)
Nanosleeves: Morphology transitions of infilled carbon nanotubes, MD Ding and F Xu and T Wang and CB Fu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 152, 104398 (2021). (DOI: 10.1016/j.jmps.2021.104398) (abstract)
Charge Regulation Effects in Nanoparticle Self-Assembly, T Curk and E Luijten, PHYSICAL REVIEW LETTERS, 126, 138003 (2021). (DOI: 10.1103/PhysRevLett.126.138003) (abstract)
Icosahedral clusters in Cu100-xZrx (x=32,34,36,38.2,40 at.%) metallic glasses near the peak of glass-forming ability (x=36): A balance between population and encaging strength, TY Chang and ZM Wang and DH Xu, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 154, 110076 (2021). (DOI: 10.1016/j.jpcs.2021.110076) (abstract)
Thermal capillary wave growth and surface roughening of nanoscale liquid films, Y Zhang and JE Sprittles and DA Lockerby, JOURNAL OF FLUID MECHANICS, 915, A135 (2021). (DOI: 10.1017/jfm.2021.164) (abstract)
The coalescence of Cu nanoparticles with different interfacial lattice structures: A molecular dynamics study, JC Cao and LL Li and C Zhang, MODERN PHYSICS LETTERS B, 35, 2150149 (2021). (DOI: 10.1142/S0217984921501499) (abstract)
Nano-scale simulation of directional solidification in TWIP stainless steels: A focus on plastic deformation mechanisms, M Bahramyan and RT Mousavian and JG Carton and D Brabazon, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 812, 140999 (2021). (DOI: 10.1016/j.msea.2021.140999) (abstract)
Bond switching is responsible for nanoductility in zeolitic imidazolate framework glasses, T To and SS Sorensen and YZ Yue and MM Smedskjaer, DALTON TRANSACTIONS, 50, 6126-6132 (2021). (DOI: 10.1039/d1dt00096a) (abstract)
Routes to cubic ice through heterogeneous nucleation, MB Davies and M Fitzner and A Michaelides, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2025245118 (2021). (DOI: 10.1073/pnas.2025245118) (abstract)
Deformation behavior of a model high entropy alloy from atomistic simulations, D Farkas, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 812, 141124 (2021). (DOI: 10.1016/j.msea.2021.141124) (abstract)
Ultrafast diffusion of overpressurized gas filled nanobubbles in UO2, A Antropov and V Stegailov, JOURNAL OF NUCLEAR MATERIALS, 551, 152942 (2021). (DOI: 10.1016/j.jnucmat.2021.152942) (abstract)
Designer Core-Shell Nanoparticles as Polymer Foam Cell Nucleating Agents: The Impact of Molecularly Engineered Interfaces, SQ Liu and S de Beer and KM Batenburg and H Gojzewski and J Duvigneau and GJ Vancso, ACS APPLIED MATERIALS & INTERFACES, 13, 17034-17045 (2021). (DOI: 10.1021/acsami.1c00569) (abstract)
Petrophysics of Kerogens Based on Realistic Structures, S Alafnan, ACS OMEGA, 6, 9549-9558 (2021). (DOI: 10.1021/acsomega.1c00018) (abstract)
Effects of microstructure and temperature on the mechanical properties of nanocrystalline CoCrFeMnNi high entropy alloy under nanoscratching using molecular dynamics simulation, YM Qi and TW He and HM Xu and YD Hu and M Wang and ML Feng, JOURNAL OF ALLOYS AND COMPOUNDS, 871, 159516 (2021). (DOI: 10.1016/j.jallcom.2021.159516) (abstract)
Ion Association and Electrolyte Structure at Surface Films in Lithium- Ion Batteries, JR Pinca and WG Duborg and R Jorn, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 7054-7066 (2021). (DOI: 10.1021/acs.jpcc.1c00393) (abstract)
Machine learning for reparameterization of four-site water models: TIP4P-BG and TIP4P-BGT, HF Ye and J Wang and YG Zheng and HW Zhang and Z Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10164-10173 (2021). (DOI: 10.1039/d0cp05831a) (abstract)
Mechanisms of bulk and surface diffusion in metallic glasses determined from molecular dynamics simulations, A Annamareddy and PM Voyles and J Perepezko and D Morgan, ACTA MATERIALIA, 209, 116794 (2021). (DOI: 10.1016/j.actamat.2021.116794) (abstract)
Unveiling correlation between alpha(2) relaxation and yielding behavior in metallic glasses, ZY Zhou and Q Chen and Y Sun and HB Yu, PHYSICAL REVIEW B, 103, 094117 (2021). (DOI: 10.1103/PhysRevB.103.094117) (abstract)
Modified embedded-atom method potentials for the plasticity and fracture behaviors of unary fcc metals, ZH Aitken and V Sorkin and ZG Yu and S Chen and ZX Wu and YW Zhang, PHYSICAL REVIEW B, 103, 094116 (2021). (DOI: 10.1103/PhysRevB.103.094116) (abstract)
Effect of nanoparticles on interfacial mass transfer characteristics and mechanisms in liquid-liquid extraction by molecular dynamics simulation, FY Zhang and XD Wang and QL Wang and C Yang and T Qiu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 173, 121236 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121236) (abstract)
Vacancy defect influence on nanofluid flow and absorbed thermal energy in a nanochannel affected by Universal Force Field via composed approach of embedded atom model/molecular dynamics method, MA Alazwari and NH Abu-Hamdeh and OK Nusier and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 333, 115927 (2021). (DOI: 10.1016/j.molliq.2021.115927) (abstract)
Collapse phase diagram of carbon nanotubes with arbitrary number of walls. Collapse modes and macroscopic analog, Y Magnin and F Rondepierre and W Cui and DJ Dunstan and A San-Miguel, CARBON, 178, 552-562 (2021). (DOI: 10.1016/j.carbon.2021.03.031) (abstract)
A multilayer coarse-grained molecular dynamics model for mechanical analysis of mesoscale graphene structures, SH Liu and K Duan and L Li and XL Wang and YJ Hu, CARBON, 178, 528-539 (2021). (DOI: 10.1016/j.carbon.2021.03.025) (abstract)
Adsorption of constitutional isomers of cyclic monoterpenes on hydroxylated silica surfaces, LB Huang and ES Frank and S Riahi and DJ Tobias and VH Grassian, JOURNAL OF CHEMICAL PHYSICS, 154, 124703 (2021). (DOI: 10.1063/5.0042467) (abstract)
Phase behavior of polymer-nanorod composites: A comparative study using PRISM theory and molecular dynamics simulations, U Erigi and U Dhumal and M Tripathy, JOURNAL OF CHEMICAL PHYSICS, 154, 124903 (2021). (DOI: 10.1063/5.0038186) (abstract)
Assessing the derivation of time parameters from branched polymer coarse-grain model, G Clavier and R Blaak and A Dequidt and F Goujon and J Devemy and B Latour and S Garruchet and N Martzel and E Munch and P Malfreyt, JOURNAL OF CHEMICAL PHYSICS, 154, 124901 (2021). (DOI: 10.1063/5.0039843) (abstract)
A structural study and its relation to dynamic heterogeneity in a polymer glass former, C Balbuena and MM Gianetti and ER Soule, SOFT MATTER, 17, 3503-3512 (2021). (DOI: 10.1039/d0sm02065f) (abstract)
Interfacial Engineering Promoting Electrosynthesis of Ammonia over Mo/Phosphotungstic Acid with High Performance, WR Liao and L Qi and YL Wang and JY Qin and GY Liu and SJ Liang and HY He and LL Jiang, ADVANCED FUNCTIONAL MATERIALS, 31, 2009151 (2021). (DOI: 10.1002/adfm.202009151) (abstract)
Collective behavior of thermophoretic dimeric active colloids in three- dimensional bulk, M Wagner and S Roca-Bonet and M Ripoll, EUROPEAN PHYSICAL JOURNAL E, 44, 43 (2021). (DOI: 10.1140/epje/s10189-021-00043-8) (abstract)
Carbon Deposition and Permeation on Nickel Surfaces in Operando Conditions: A Theoretical Study, TY Lei and JT Mao and XC Liu and AD Pathak and S Shetty and AP van Bavel and L Xie and R Gao and PJ Ren and D Luo and QY Liu and W Ma and CL Xu and XD Wen, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 7166-7177 (2021). (DOI: 10.1021/acs.jpcc.0c11292) (abstract)
Microscopic investigation into liquefaction resistance of pre-sheared sand: Effects of particle shape and initial anisotropy, T Morimoto and M Otsubo and J Koseki, SOILS AND FOUNDATIONS, 61, 335-351 (2021). (DOI: 10.1016/j.sandf.2020.12.008) (abstract)
Stress relaxation in tunable gels, C Raffaelli and WG Ellenbroek, SOFT MATTER, 17, 10254-10262 (2021). (DOI: 10.1039/d1sm00091h) (abstract)
Block-Random Copolymer-Micellization-Mediated Formation of Polymeric Patches on Gold Nanoparticles, YQ Yang and CL Yi and XZ Duan and Q Wu and Y Zhang and J Tao and WH Dong and ZH Nie, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 5060-5070 (2021). (DOI: 10.1021/jacs.1c00310) (abstract)
Coefficient of restitution for silver nanoparticles colliding on a wet silver substrate, M Khodabakhshi and JZ Wen and ZC Tan, APPLIED SURFACE SCIENCE, 554, 149607 (2021). (DOI: 10.1016/j.apsusc.2021.149607) (abstract)
Atomistic insights into the protection failure of the graphene coating under the hyperthermal impacts of reactive oxygen species: ReaxFF-based molecular dynamics simulations, N Amiri and JB Ghasemi and H Behnejad, APPLIED SURFACE SCIENCE, 554, 149606 (2021). (DOI: 10.1016/j.apsusc.2021.149606) (abstract)
Impacts from the stacking morphology on the tensile performance of double-walled carbon nanotube bundles, HQ Wei and HF Zhan and YJ Wang and YZ Gu and SK Wang and ZG Zhang and M Li, CARBON, 178, 345-354 (2021). (DOI: 10.1016/j.carbon.2021.03.023) (abstract)
Violations of Jeffery's theory in the dynamics of nanographene in shear flow, S Gravelle and C Kamal and L Botto, PHYSICAL REVIEW FLUIDS, 6, 034303 (2021). (DOI: 10.1103/PhysRevFluids.6.034303) (abstract)
Application of high-throughput first-principles calculations in ceramic innovation, B Liu and JL Zhao and YC Liu and JQ Xi and Q Li and HM Xiang and YC Zhou, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 88, 143-157 (2021). (DOI: 10.1016/j.jmst.2021.01.071) (abstract)
The spectrum of atomic excess free volume in grain boundaries, S Pal and KV Reddy and TT Yu and JW Xiao and C Deng, JOURNAL OF MATERIALS SCIENCE, 56, 11511-11528 (2021). (DOI: 10.1007/s10853-021-06028-4) (abstract)
Dynamic lattice distortions driven by surface trapping in semiconductor nanocrystals, B Guzelturk and BL Cotts and D Jasrasaria and JP Philbin and DA Hanifi and BA Koscher and AD Balan and E Curling and M Zajac and S Park and N Yazdani and C Nyby and V Kamysbayev and S Fischer and Z Nett and XZ Shen and ME Kozina and MF Lin and AH Reid and SP Weathersby and RD Schaller and V Wood and XJ Wang and JA Dionne and DV Talapin and AP Alivisatos and A Salleo and E Rabani and AM Lindenberg, NATURE COMMUNICATIONS, 12, 1860 (2021). (DOI: 10.1038/s41467-021-22116-0) (abstract)
Molecular dynamics simulation of the partial oxidation of methane to produce acetylene, X Chen and DG Chen and LH Gan, CHEMICAL PHYSICS LETTERS, 771, 138559 (2021). (DOI: 10.1016/j.cplett.2021.138559) (abstract)
Breaking through the strength-ductility trade-off in graphene reinforced Ti6Al4V composites, YJ Yang and MB Liu and SQ Zhou and WJ Ren and QH Zhou and L Shi, JOURNAL OF ALLOYS AND COMPOUNDS, 871, 159535 (2021). (DOI: 10.1016/j.jallcom.2021.159535) (abstract)
Thermal performance enhancement and optimization of two-phase closed thermosyphon with graphene-nanoplatelets coatings, VO Ng and H Yu and HA Wu and YM Hung, ENERGY CONVERSION AND MANAGEMENT, 236, 114039 (2021). (DOI: 10.1016/j.enconman.2021.114039) (abstract)
Flat bands, strains, and charge distribution in twisted bilayer h-BN, NR Walet and F Guinea, PHYSICAL REVIEW B, 103, 125427 (2021). (DOI: 10.1103/PhysRevB.103.125427) (abstract)
Structure, dynamics and mechanical properties evolution of calcium- silicate-hydrate induced by Fe ions: A molecular dynamics study, DS Hou and W Zhang and J Sun and JG Zhang, CONSTRUCTION AND BUILDING MATERIALS, 287, 122875 (2021). (DOI: 10.1016/j.conbuildmat.2021.122875) (abstract)
On the Leidenfrost effect of water droplet impacting on superalloy plate surface, A Tuoliken and LP Zhou and P Bai and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 172, 121218 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121218) (abstract)
Early age volume changes in metakaolin geopolymers: Insights from molecular simulations and experiments, F Lolli and JJ Thomas and KE Kurtis and F Cucinotta and E Masoero, CEMENT AND CONCRETE RESEARCH, 144, 106428 (2021). (DOI: 10.1016/j.cemconres.2021.106428) (abstract)
Nanoscale deformation and crack processes of kaolinite under water impact using molecular dynamics simulations, XT Jia and YZ Hao and PC Li and X Zhang and DT Lu, APPLIED CLAY SCIENCE, 206, 106071 (2021). (DOI: 10.1016/j.clay.2021.106071) (abstract)
Phase Transformation Dynamics in Sulfate-Loaded Lanthanide Triphosphonates. Proton Conductivity and Application as Fillers in PEMFCs, IR Salcedo and RMP Colodrero and M Bazaga-Garcia and M Lopez- Gonzalez and C del Rio and K Xanthopoulos and KD Demadis and GB Hix and AD Furasova and D Choquesillo-Lazarte and P Olivera-Pastor and A Cabeza, ACS APPLIED MATERIALS & INTERFACES, 13, 15279-15291 (2021). (DOI: 10.1021/acsami.1c01441) (abstract)
Diffusion mechanism of bound Schottky defect in magnesium oxide, S Mahmoud and P Carrez and ML Dos Reis and N Mousseau and P Cordier, PHYSICAL REVIEW MATERIALS, 5, 033609 (2021). (DOI: 10.1103/PhysRevMaterials.5.033609) (abstract)
Nanomechanical characteristics of trapped oil droplets with nanoparticles: A molecular dynamics simulation, YH Chang and SB Xiao and YQ Fu and X Wang and ZL Zhang and JY He, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 203, 108649 (2021). (DOI: 10.1016/j.petrol.2021.108649) (abstract)
Spin-lattice model for cubic crystals, P Nieves and J Tranchida and S Arapan and D Legut, PHYSICAL REVIEW B, 103, 094437 (2021). (DOI: 10.1103/PhysRevB.103.094437) (abstract)
Strong, Hydrostable, and Degradable Straws Based on Cellulose-Lignin Reinforced Composites, XZ Wang and QQ Xia and SS Jing and C Li and QY Chen and B Chen and ZQ Pang and B Jiang and WT Gan and G Chen and MJ Cui and LB Hu and T Li, SMALL, 17, 2008011 (2021). (DOI: 10.1002/smll.202008011) (abstract)
Molecular insights into the weakening effect of water on cement/epoxy interface, ZC Yu and A Zhou and WY Ning and LH Tam, APPLIED SURFACE SCIENCE, 553, 149493 (2021). (DOI: 10.1016/j.apsusc.2021.149493) (abstract)
Structural evolution of a CuZr-based bulk metallic glass composite during cryogenic treatment observed by in-situ high-energy X-ray diffraction, P Xue and YJ Huang and S Pauly and FM Guo and Y Ren and SS Jiang and FY Guo and S Guo and HB Fan and ZL Ning and JF Sun, JOURNAL OF ALLOYS AND COMPOUNDS, 871, 159570 (2021). (DOI: 10.1016/j.jallcom.2021.159570) (abstract)
Study on Si-like and topologically close-packed structures during rapid solidification of Au-Si alloys, CY Ran and LL Zhou and YC Liang and YF Mo and Q Chen and ZA Tian and RS Liu and TH Gao and Q Xie, JOURNAL OF NON-CRYSTALLINE SOLIDS, 563, 120787 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120787) (abstract)
Sintering mechanism of copper nanoparticle sphere-plate of crystal misalignment: A study by molecular dynamics simulations, L Zhan and XY Zhu and XG Qin and MZ Wu and XX Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 12, 668-678 (2021). (DOI: 10.1016/j.jmrt.2021.03.029) (abstract)
Development of robust neural-network interatomic potential for molten salt, QJ Li and E Kucukbenli and S Lam and B Khaykovich and E Kaxiras and J Li, CELL REPORTS PHYSICAL SCIENCE, 2, 100359 (2021). (DOI: 10.1016/j.xcrp.2021.100359) (abstract)
Enhanced Hall-Petch strengthening in graphene/Cu nanocomposites, S Zhang and F Wang and P Huang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 87, 176-183 (2021). (DOI: 10.1016/j.jmst.2021.02.013) (abstract)
Crystal reorientation and plastic deformation of single-layer MoS2 and MoSe2 under uniaxial stress, AB Alencar and AB de Oliveira and H Chacham, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 125401 (2021). (DOI: 10.1088/1361-648X/abd5f5) (abstract)
Understanding the linear relation between pop-in excursion length and critical force for spherical nanoindentation, N Zhou and KI Elkhodary and L Zhang and S Tang, PHILOSOPHICAL MAGAZINE, 101, 1343-1363 (2021). (DOI: 10.1080/14786435.2021.1902588) (abstract)
Expanding carbon capture capacity: uncovering additional CO2 adsorption sites in imine-linked porous organic cages, ZJ Li and S Srebnik, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10311-10320 (2021). (DOI: 10.1039/d0cp06708c) (abstract)
DNA Detection with Single-Layer Ti3C2 MXene Nanopore, P Yadav and ZL Cao and AB Farimani, ACS NANO, 15, 4861-4869 (2021). (abstract)
System Size-Dependent Transport Properties in Materials of Nanoscale Dimension, RC Dutta and CC Zuluaga-Bedoya and SK Bhatia, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 6963-6974 (2021). (DOI: 10.1021/acs.jpcc.1c01043) (abstract)
Atomic mechanism of cyclic healing effect in dual-phase metastable high entropy alloy, P Wang and ZC Song and QQ Li and HT Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 870, 159468 (2021). (DOI: 10.1016/j.jallcom.2021.159468) (abstract)
An experimental and molecular dynamics study of the superlubricity enabled by hydration lubrication, Q Ma and PH Qi and GN Dong, APPLIED SURFACE SCIENCE, 553, 149590 (2021). (DOI: 10.1016/j.apsusc.2021.149590) (abstract)
The oxidation of Fe/Ni alloy surface with supercritical water: A ReaxFF molecular dynamics simulation, LQ Ai and HS Huang and YS Zhou and M Chen and YJ Lu, APPLIED SURFACE SCIENCE, 553, 149519 (2021). (DOI: 10.1016/j.apsusc.2021.149519) (abstract)
Effects of Chain Length on the Structure and Dynamics of Semidilute Nanoparticle-Polymer Composites, AY Liu and H Emamy and JF Douglas and FW Starr, MACROMOLECULES, 54, 3041-3051 (2021). (DOI: 10.1021/acs.macromol.0c02500) (abstract)
An insight into the temperature-dependent sintering mechanisms of metal nanoparticles through MD-based microstructural analysis, A Malti and A Kardani and A Montazeri, POWDER TECHNOLOGY, 386, 30-39 (2021). (DOI: 10.1016/j.powtec.2021.03.037) (abstract)
Strain rate dependency of dislocation plasticity, HD Fan and QY Wang and JA El-Awady and D Raabe and M Zaiser, NATURE COMMUNICATIONS, 12, 1845 (2021). (DOI: 10.1038/s41467-021-21939-1) (abstract)
Performance and transition mechanism from acidity to basicity of amphoteric oxides (Al2O3 and B2O3) in SiO2-CaO-Al2O3-B2O3 system: A molecular dynamics study, ZS Bi and KJ Li and CH Jiang and JL Zhang and SF Ma and MM Sun and ZM Wang and HT Li, CERAMICS INTERNATIONAL, 47, 12252-12260 (2021). (DOI: 10.1016/j.ceramint.2021.01.074) (abstract)
Theory of nonvolatile resistive switching in monolayer molybdenum disulfide with passive electrodes, S Mitra and A Kabiraj and S Mahapatra, NPJ 2D MATERIALS AND APPLICATIONS, 5, 33 (2021). (DOI: 10.1038/s41699-021-00209-0) (abstract)
Evolution of the Graphene Layer in Hybrid Graphene/Silicon Carbide Heterostructures upon Heating, HTT Nguyen and DTN Tranh, EUROPEAN PHYSICAL JOURNAL D, 75, 105 (2021). (DOI: 10.1140/epjd/s10053-021-00062-2) (abstract)
Research on the nanocutting mechanism of Ni-Fe-Cr-based superalloys: Conventional cutting versus UEVC, P Zhang and XC Zhang and X Yu and YQ Wang, MATERIALS TODAY COMMUNICATIONS, 26, 101795 (2021). (DOI: 10.1016/j.mtcomm.2020.101795) (abstract)
Structural evolution of aluminum hydride nanoparticles in water using ReaxFF molecular dynamics method, L Song and FQ Zhao and SY Xu and CC Ye and XH Ju, MATERIALS TODAY COMMUNICATIONS, 26, 101804 (2021). (DOI: 10.1016/j.mtcomm.2020.101804) (abstract)
Deformation inhomogeneity at the crack tip of polycrystalline copper, A Rajput and SK Paul, MATERIALS TODAY COMMUNICATIONS, 26, 101781 (2021). (DOI: 10.1016/j.mtcomm.2020.101781) (abstract)
The fracture behavior of non-stoichiometric gadolinia-doped ceria solid electrolytes using molecular dynamics simulations, TY Guan and ZQ Yang and Y Sun and YZ Liu and YH Jing and WF Guo, MATERIALS TODAY COMMUNICATIONS, 26, 101793 (2021). (DOI: 10.1016/j.mtcomm.2020.101793) (abstract)
Effect of nanoscale defects on the thermal conductivity of graphene, MN Esfahani and M Jabbari and YB Xu and C Soutis, MATERIALS TODAY COMMUNICATIONS, 26, 101856 (2021). (DOI: 10.1016/j.mtcomm.2020.101856) (abstract)
Molecular dynamics study on friction property between fused silica and SiC mold in high temperature molding, Y Wu and B Zou and L Li, MATERIALS TODAY COMMUNICATIONS, 26, 101878 (2021). (DOI: 10.1016/j.mtcomm.2020.101878) (abstract)
Molecular dynamics simulation of nanocrack propagation mechanism of polycrystalline titanium under tension deformation in nanoscale, JY Li and LG Dong and HC Xie and WQ Meng and XM Zhang and JR Zhang and WH Zhao, MATERIALS TODAY COMMUNICATIONS, 26, 101837 (2021). (DOI: 10.1016/j.mtcomm.2020.101837) (abstract)
Tuning shear mechanical properties and tensile strength anisotropy of monolayer black phosphorene: A molecular dynamics study, SM Hatam-Lee and H Peer-Mohammadi and A Rajabpour, MATERIALS TODAY COMMUNICATIONS, 26, 101796 (2021). (DOI: 10.1016/j.mtcomm.2020.101796) (abstract)
Searching for Aquamelt Behavior among Silklike Biomimetics during Fibrillation under Flow, S Donets and O Guskova and JU Sommer, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 3238-3250 (2021). (DOI: 10.1021/acs.jpcb.1c00647) (abstract)
Heat transport and surface functionalization in nanocomposites of boron nitride nanotubes and polyethylene, YY Ren and Y Wu and B Xiao and K Wu and D Cubero, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 9604-9610 (2021). (DOI: 10.1039/d1cp00419k) (abstract)
Deciphering water-solid reactions during hydrothermal corrosion of SiC, JQ Xi and C Liu and D Morgan and I Szlufarska, ACTA MATERIALIA, 209, 116803 (2021). (DOI: 10.1016/j.actamat.2021.116803) (abstract)
Anomalous dislocation core structure in shock compressed bcc high- entropy alloys, L Zhao and HX Zong and XD Ding and T Lookman, ACTA MATERIALIA, 209, 116801 (2021). (DOI: 10.1016/j.actamat.2021.116801) (abstract)
Phase stability of Au-Li binary systems studied using neural network potential, K Shimizu and EF Arguelles and WW Li and Y Ando and E Minamitani and S Watanabe, PHYSICAL REVIEW B, 103, 094112 (2021). (DOI: 10.1103/PhysRevB.103.094112) (abstract)
Mesoscale insights on the structure, mechanical performances and the damage process of calcium-silicate-hydrate, DS Hou and W Zhang and P Wang and MH Wang and HZ Zhang, CONSTRUCTION AND BUILDING MATERIALS, 287, 123031 (2021). (DOI: 10.1016/j.conbuildmat.2021.123031) (abstract)
Collisions between micro-sized aggregates: role of porosity, mass ratio, and impact velocity, MB Planes and EN Millan and HM Urbassek and EM Bringa, MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 503, 1717-1733 (2021). (DOI: 10.1093/mnras/stab610) (abstract)
Effects of light-ion low-fluence implantation on the pressure response of double-walled carbon nanotubes, GR Hearne and L Kapesi and RM Erasmus and SR Naidoo and R Warmbier, PHYSICAL REVIEW MATERIALS, 5, 033607 (2021). (DOI: 10.1103/PhysRevMaterials.5.033607) (abstract)
Computational modelling of cold rolling of ferritic iron containing epsilon-Cu precipitates, J Syarif and K Badawy, MATERIALS TODAY COMMUNICATIONS, 27, 102253 (2021). (DOI: 10.1016/j.mtcomm.2021.102253) (abstract)
Crystallization behavior of Fe70Ni10Cr20 during rapid solidification under different cooling rates, ZW Luo and Z Tian and YC Liang and Q Xie, MATERIALS TODAY COMMUNICATIONS, 27, 102255 (2021). (DOI: 10.1016/j.mtcomm.2021.102255) (abstract)
Efficient implementation of atom-density representations, F Musil and M Veit and A Goscinski and G Fraux and MJ Willatt and M Stricker and T Junge and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 154, 114109 (2021). (DOI: 10.1063/5.0044689) (abstract)
On the Gibbs-Thomson equation for the crystallization of confined fluids, L Scalfi and B Coasne and B Rotenberg, JOURNAL OF CHEMICAL PHYSICS, 154, 114711 (2021). (DOI: 10.1063/5.0044330) (abstract)
Evaluation of the work of adhesion at the interface between a surface- modified metal oxide and an organic solvent using molecular dynamics simulations, T Saito and E Shoji and M Kubo and T Tsukada and G Kikugawa and D Surblys, JOURNAL OF CHEMICAL PHYSICS, 154, 114703 (2021). (DOI: 10.1063/5.0040900) (abstract)
Molecular dynamics simulations of the formation of Ag nanoparticles assisted by PVP, C Balbuena and MM Gianetti and ER Soule, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 6677-6684 (2021). (DOI: 10.1039/d1cp00211b) (abstract)
Molecular-dynamics simulations on the mesophase transition induced by oscillatory shear in imidazolium-based ionic liquid crystals, M Liu and H Shiba and HS Liu and HL Peng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 6496-6508 (2021). (DOI: 10.1039/d0cp05677d) (abstract)
A heat and force locating sensor with nanoscale precision: a knitted graphene sheet, N Wei and Z Li and ZH Li and C Zhang and CL Wang and JH Zhao and K Cai, NANOSCALE, 13, 5826-5833 (2021). (DOI: 10.1039/d0nr08829c) (abstract)
Strain-controlled DHP-graphene for ultrahigh-performance hydrogen purification, MH Wang and WR Zhai and SN Zhou and XQ Lu and CML Wu, APPLIED SURFACE SCIENCE, 553, 149575 (2021). (DOI: 10.1016/j.apsusc.2021.149575) (abstract)
Structures and energetics of semicoherent interfaces of precipitates in hcp/bcc systems: A molecular dynamics study, JY Zhang and FZ Dai and ZP Sun and WZ Zhang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 67, 50-60 (2021). (DOI: 10.1016/j.jmst.2020.06.021) (abstract)
Nature and Shape of Stacking Faults in 3C-SiC by Molecular Dynamics Simulations, L Barbisan and A Sarikov and A Marzegalli and F Montalenti and L Miglio, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 258, 2000598 (2021). (DOI: 10.1002/pssb.202000598) (abstract)
Simulation of interaction behavior between dislocation and graphene during nanoindentation of graphene/aluminum matrix nanocomposites, RQ Han and HY Song and MR An and WW Li and JL Ma, ACTA PHYSICA SINICA, 70, 066201 (2021). (DOI: 10.7498/aps.70.20201591) (abstract)
Deuteration and Polymers: Rich History with Great Potential, LW Li and J Jakowski and C Do and KL Hong, MACROMOLECULES, 54, 3555-3584 (2021). (DOI: 10.1021/acs.macromol.0c02284) (abstract)
Fast estimation on the pressure of detonation products of cyclotetramethylene tetranitramine through molecular dynamics simulations, LL Song and XY Huo and L Zhang and YJ Xie and ML Yang, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150106 (2021). (DOI: 10.1142/S021797922150106X) (abstract)
Simulation of large molecular systems with electronically-derived forces, J Castangna and F Martelli and KE Jordan and J Crain, COMPUTER PHYSICS COMMUNICATIONS, 264, 107959 (2021). (DOI: 10.1016/j.cpc.2021.107959) (abstract)
Bayesian force fields from active learning for simulation of inter- dimensional transformation of stanene, Y Xie and J Vandermause and LX Sun and A Cepellotti and B Kozinsky, NPJ COMPUTATIONAL MATERIALS, 7, 40 (2021). (DOI: 10.1038/s41524-021-00510-y) (abstract)
Understanding Hypervelocity Sampling of Biosignatures in Space Missions, A Jaramillo-Botero and ML Cable and AE Hofmann and M Malaska and R Hodyss and J Lunine, ASTROBIOLOGY, 21, 421-442 (2021). (DOI: 10.1089/ast.2020.2301) (abstract)
Molecular Insights into the Correlation between Microstructure and Thermal Conductivity of Zeolitic Imidazolate Frameworks, RH Cheng and W Li and W Wei and J Huang and S Li, ACS APPLIED MATERIALS & INTERFACES, 13, 14141-14149 (2021). (DOI: 10.1021/acsami.0c21220) (abstract)
DFT and force-field based MD simulations of formamide intercalation in LDH and its exfoliated form, SR Tavares and PIR Moraes and AA Leitao, APPLIED SURFACE SCIENCE, 552, 149450 (2021). (DOI: 10.1016/j.apsusc.2021.149450) (abstract)
Unseeded, spontaneous nucleation of spherulitic magnesium calcite, M Prus and CH Li and K Kedra-Krolik and W Piasecki and K Lament and T Begovic and P Zarzycki, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 593, 359-369 (2021). (DOI: 10.1016/j.jcis.2021.03.002) (abstract)
Comparative Molecular Dynamics Study of the Roles of Anion-Cation and Cation-Cation Correlation in Cation Diffusion in Li2B12H12 and LiCB11H12, K Sau and T Ikeshoji and S Kim and S Takagi and SI Orimo, CHEMISTRY OF MATERIALS, 33, 2357-2369 (2021). (DOI: 10.1021/acs.chemmater.0c04473) (abstract)
A study of influence factors to improve the heat transfer of pure- polydimethylsiloxane (PDMS): A molecular dynamics study, YZ Du and SS Liu and SD Yuan and H Zhang and SL Yuan, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 618, 126409 (2021). (DOI: 10.1016/j.colsurfa.2021.126409) (abstract)
Universal Relation for Effective Interaction between Polymer-Grafted Nanoparticles, NK Hansoge and A Gupta and H White and A Giuntoli and S Keten, MACROMOLECULES, 54, 3052-3064 (2021). (DOI: 10.1021/acs.macromol.0c02600) (abstract)
On shockwave propagation and attenuation in poly(ethylene glycol) diacrylate hydrogels, K Luo and G Subhash and DE Spearot, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 118, 104423 (2021). (DOI: 10.1016/j.jmbbm.2021.104423) (abstract)
Tuning wettability and surface order of MWCNTs by functionalization for water desalination, AS Kazemi and ZE Nataj and Y Abdi and MA Abdol, DESALINATION, 508, 115049 (2021). (DOI: 10.1016/j.desal.2021.115049) (abstract)
Machine Learning Solvation Environments in Conductive Polymers: Application to ProDOT-2Hex with Solvent Swelling, IB Magdau and TF Miller, MACROMOLECULES, 54, 3377-3387 (2021). (DOI: 10.1021/acs.macromol.0c02132) (abstract)
Identifying packing features of atoms with distinct dynamic behaviors in metallic glass by machine-learning method, YC Wu and WH Wang and PF Guan and HY Bai, SCIENCE CHINA-MATERIALS, 64, 1820-1826 (2021). (DOI: 10.1007/s40843-020-1626-3) (abstract)
Understanding Electric Field-Dependent Structure Variation of Functional Ionic Liquids at the Electrode Interface, JY Qin and M Wang and YL Wang and CL Wang and YM Lu and F Huo and HY He, CHEMELECTROCHEM, 8, 1588-1595 (2021). (DOI: 10.1002/celc.202100135) (abstract)
Molecular Origin of Strain-Induced Chain Alignment in PDPP-Based Semiconducting Polymeric Thin Films, S Zhang and A Alesadi and GT Mason and KL Chen and G Freychet and L Galuska and YH Cheng and PBJS Onge and MU Ocheje and GR Ma and ZY Qian and S Dhakal and Z Ahmad and C Wang and YC Chiu and S Rondeau-Gagne and WJ Xia and XD Gu, ADVANCED FUNCTIONAL MATERIALS, 31, 2100161 (2021). (DOI: 10.1002/adfm.202100161) (abstract)
Thermally conductive ultra-low-k dielectric layers based on two- dimensional covalent organic frameworks, AM Evans and A Giri and VK Sangwan and SN Xun and M Bartnof and CG Torres-Castanedo and HB Balch and MS Rahn and NP Bradshaw and E Vitaku and DW Burke and H Li and MJ Bedzyk and F Wang and JL Bredas and JA Malen and AJH McGaughey and MC Hersam and WR Dichtel and PE Hopkins, NATURE MATERIALS, 20, 1142-+ (2021). (DOI: 10.1038/s41563-021-00934-3) (abstract)
The microstructures and mechanical properties of nanocrystalline Li2SiO3: molecular dynamics simulations, YH Shen and Y Yu and XG Kong and J Deng and XF Tian and YJ Liang, RSC ADVANCES, 11, 9874-9879 (2021). (DOI: 10.1039/d0ra10770k) (abstract)
Binding Dynamics of Disordered Linker Histone H1 with a Nucleosomal Particle, H Wu and Y Dalal and GA Papoian, JOURNAL OF MOLECULAR BIOLOGY, 433, 166881 (2021). (DOI: 10.1016/j.jmb.2021.166881) (abstract)
Stable and Efficient Nanofilm Pure Evaporation on Nanopillar Surfaces, JH Pu and SK Wang and J Sun and W Wang and HS Wang, LANGMUIR, 37, 3731-3739 (2021). (DOI: 10.1021/acs.langmuir.1c00236) (abstract)
Relaxation, crystal nucleation, kinetic spinodal and Kauzmann temperature in supercooled zinc selenide, L Separdar and JP Rino and ED Zanotto, COMPUTATIONAL MATERIALS SCIENCE, 193, 110421 (2021). (DOI: 10.1016/j.commatsci.2021.110421) (abstract)
Stress Sensitivity for the Occurrence of Coalbed Gas Outbursts: A Reactive Force Field Molecular Dynamics Study, J Wang and QL Hou and FG Zeng and GJ Guo, ENERGY & FUELS, 35, 5801-5807 (2021). (DOI: 10.1021/acs.energyfuels.0c04201) (abstract)
Collective excitations and flat-band plasmon in twisted bilayer graphene near the magic angle, XH Kuang and Z Zhan and SJ Yuan, PHYSICAL REVIEW B, 103, 115431 (2021). (DOI: 10.1103/PhysRevB.103.115431) (abstract)
Molecular dynamics study of electrocoalescence of pure water and salty nanodroplets, LJ Li and QQ Cao and H Liu and X Qiao, JOURNAL OF MOLECULAR LIQUIDS, 332, 115895 (2021). (DOI: 10.1016/j.molliq.2021.115895) (abstract)
Efficient approaches to solutions of partition function for condensed matters, BY Ning and LC Gong and TC Weng and XJ Ning, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 115901 (2021). (DOI: 10.1088/1361-648X/abd33b) (abstract)
Molecular dynamics simulation of shock-induced microscopic bubble collapse, SP Zhan and HT Duan and L Pan and JS Tu and D Jia and T Yang and J Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 8446-8455 (2021). (DOI: 10.1039/d1cp00406a) (abstract)
PRISMS-Fatigue computational framework for fatigue analysis in polycrystalline metals and alloys, M Yaghoobi and KS Stopka and A Lakshmanan and V Sundararaghavan and JE Allison and DL McDowell, NPJ COMPUTATIONAL MATERIALS, 7, 38 (2021). (DOI: 10.1038/s41524-021-00506-8) (abstract)
Investigation of hydrogen adsorption behavior of graphene under varied conditions using a novel energy-centered method, N Luhadiya and SI Kundalwal and SK Sahu, CARBON LETTERS, 31, 655-666 (2021). (DOI: 10.1007/s42823-021-00236-3) (abstract)
A new model for dissipative particle dynamics boundary condition of walls with different wettabilities, YY Wang and JW She and ZW Zhou, APPLIED MATHEMATICS AND MECHANICS-ENGLISH EDITION, 42, 467-484 (2021). (DOI: 10.1007/s10483-021-2697-9) (abstract)
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Is Ice Nucleation by Organic Crystals Nonclassical? An Assessment of the Monolayer Hypothesis of Ice Nucleation, AK Metya and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 4607-4624 (2021). (DOI: 10.1021/jacs.0c12012) (abstract)
Nucleation and Evolution of Plasticity in Nanocrystalline Bcc-Iron under Shear Loading, KP Zolnikov and DS Kryzhevich and AV Korchuganov, RUSSIAN PHYSICS JOURNAL, 63, 1854-1860 (2021). (DOI: 10.1007/s11182-021-02243-3) (abstract)
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Carbon nanothreads enable remarkable enhancement in the thermal conductivity of polyethylene, HF Zhan and Y Zhou and G Zhang and JH Zhu and WH Zhang and CF Lu and YT Gu, NANOSCALE, 13, 6934-6943 (2021). (DOI: 10.1039/d1nr00356a) (abstract)
Selection rules of twistronic angles in two-dimensional material flakes via dislocation theory, SZ Zhu and E Annevelink and P Pochet and HT Johnson, PHYSICAL REVIEW B, 103, 115427 (2021). (DOI: 10.1103/PhysRevB.103.115427) (abstract)
dPOLY: Deep Learning of Polymer Phases and Phase Transition, D Bhattacharya and TK Patra, MACROMOLECULES, 54, 3065-3074 (2021). (DOI: 10.1021/acs.macromol.0c02655) (abstract)
A multiscale coarse-grained model of the SARS-CoV-2 virion, A Yu and AJ Pak and P He and V Monje-Galvan and L Casalino and Z Gaieb and AC Dommer and RE Amaro and GA Voth, BIOPHYSICAL JOURNAL, 120, 1097-1104 (2021). (DOI: 10.1016/j.bpj.2020.10.048) (abstract)
Liquid Structure and Thermophysical Properties of Ternary Ni-Fe-Co Alloys Explored by Molecular Dynamics Simulations and Electrostatic Levitation Experiments, JF Zhao and HP Wang and PF Zou and CH Zheng and MJ Lin and L Hu and B Wei, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 52, 1732-1748 (2021). (DOI: 10.1007/s11661-021-06185-w) (abstract)
Reactive molecular dynamic investigation of the oxidative aging impact on asphalt, Y Yang and YX Wang and J Cao and ZG Xu and YL Li and YH Liu, CONSTRUCTION AND BUILDING MATERIALS, 279, 121298 (2021). (DOI: 10.1016/j.conbuildmat.2020.121298) (abstract)
Effects of High and Low Salt Concentrations in Electrolytes at Lithium- Metal Anode Surfaces Using DFT-ReaxFF Hybrid Molecular Dynamics Method, Y Liu and QT Sun and PP Yu and Y Wu and L Xu and H Yang and M Xie and T Cheng and WA Goddard, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 2922-2929 (2021). (DOI: 10.1021/acs.jpclett.1c00279) (abstract)
Influence of Trapezoidal Cavity on the Wettability of Hydrophobic Surface: A Molecular Dynamics Study, PY Wang and L He and XK Sun and HQ Lv and ZQ Wang, LANGMUIR, 37, 3575-3584 (2021). (DOI: 10.1021/acs.langmuir.0c03470) (abstract)
Primary radiation damage characteristics in displacement cascades of FeCrAl alloys, TZ Ye and H Yao and YW Wu and J Zhang and JM Wu and MJ Wang and WX Tian and GH Su and SZ Qiu, JOURNAL OF NUCLEAR MATERIALS, 549, 152909 (2021). (DOI: 10.1016/j.jnucmat.2021.152909) (abstract)
Grain boundary energy landscape from the shape analysis of synthetically stabilized embedded grains, AA Schratt and I Steinbach and V Mohles, COMPUTATIONAL MATERIALS SCIENCE, 193, 110384 (2021). (DOI: 10.1016/j.commatsci.2021.110384) (abstract)
Phonon modes contribution in thermal rectification in graphene-C3B junction: A molecular dynamics study, L Kiani and J Hasanzadeh and F Yousefi and PA Anaraki, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 131, 114724 (2021). (DOI: 10.1016/j.physe.2021.114724) (abstract)
Scaling Theory of Neutral Sequence-Specific Polyampholytes, AM Rumyantsev and NE Jackson and A Johner and JJ De Pablo, MACROMOLECULES, 54, 3232-3246 (2021). (DOI: 10.1021/acs.macromol.0c02515) (abstract)
Panorama of "fuzz" growth on tungsten surface under He irradiation, WW Zhang and PH Shi and BD Yao and L Wu and XY Wu and LQ Shi and YX Wang, APPLIED SURFACE SCIENCE, 542, 148543 (2021). (DOI: 10.1016/j.apsusc.2020.148543) (abstract)
Glass fiber-epoxy interactions in the presence of silane: A molecular dynamics study, SC Chowdhury and R Prosser and TW Sirk and RM Elder and JW Gillespie, APPLIED SURFACE SCIENCE, 542, 148738 (2021). (DOI: 10.1016/j.apsusc.2020.148738) (abstract)
Porous Ionic Liquids: Structure, Stability, and Gas Absorption Mechanisms, J Avila and C Cervinka and PY Dugas and AAH Padua and MC Gomes, ADVANCED MATERIALS INTERFACES, 8, 2001982 (2021). (DOI: 10.1002/admi.202001982) (abstract)
Molecular dynamics simulation of phonon thermal transport in nanotwinned diamond with a new optimized Tersoff potential, LP Shi and XL Ma and MW Li and YS Zhong and L Yang and WL Yin and XD He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 8336-8343 (2021). (DOI: 10.1039/d1cp00399b) (abstract)
A Comprehensive Investigation on the Microstructure and Thermal Conductivity of CaO-Al2O3 Based Mold Slags: Equilibrium Molecular Dynamics Simulations, Z Wang and GH Wen and Q Liu and P Tang and WB Jiang and SH Huang, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 52, 1574-1581 (2021). (DOI: 10.1007/s11663-021-02124-7) (abstract)
Tuning the mechanical properties of nanoglass-metallic glass composites with brick and mortar designs, SY Yuan and PS Branicio, SCRIPTA MATERIALIA, 194, 113639 (2021). (DOI: 10.1016/j.scriptamat.2020.113639) (abstract)
Solute softening and vacancy generation by diffusion-less dislocation climb in magnesium alloys, P Yi, SCRIPTA MATERIALIA, 194, 113692 (2021). (DOI: 10.1016/j.scriptamat.2020.113692) (abstract)
Mitigating the Hall-Petch breakdown in nanotwinned Cu by amorphous intergranular films, JW Xiao and C Deng, SCRIPTA MATERIALIA, 194, 113682 (2021). (DOI: 10.1016/j.scriptamat.2020.113682) (abstract)
Self-assembly of solid nanoclusters in molybdenum under gas ion implantation, C Sun and C Jiang and E Jossou and M Topsakal and SK Gill and LE Ecker and J Gan, SCRIPTA MATERIALIA, 194, 113651 (2021). (DOI: 10.1016/j.scriptamat.2020.113651) (abstract)
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The first order L-G phase transition in liquid Ag and Ag-Cu alloys is driven by deviatoric strain, Q An and WL Johnson and K Samwer and SL Corona and WA Goddard, SCRIPTA MATERIALIA, 194, 113695 (2021). (DOI: 10.1016/j.scriptamat.2020.113695) (abstract)
Probing Molecular Assembly of Small Organic Molecules during Meniscus- Guided Coating Using Experimental and Molecular Dynamics Approaches, SM Guthrie and Y Gao and KH Stone and BX Xu and G Giri, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 6269-6277 (2021). (DOI: 10.1021/acs.jpcc.0c10531) (abstract)
A multiscale simulation approach to grinding ferrous surfaces for process optimization, SJ Eder and S Leroch and PG Grutzmacher and T Spenger and H Heckes, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 194, 106186 (2021). (DOI: 10.1016/j.ijmecsci.2020.106186) (abstract)
Diverse Phases of Carbonaceous Materials from Stochastic Simulations, S Monti and G Barcaro and WA Goddard and A Fortunelli, ACS NANO, 15, 6369-6385 (2021). (DOI: 10.1021/acsnano.0c08029) (abstract)
Nucleation of coupled body-centered-cubic and closed-packed structures in liquid Ni-Cr alloys, D Choudhuri and S Matteson and R Knox, SCRIPTA MATERIALIA, 199, 113857 (2021). (DOI: 10.1016/j.scriptamat.2021.113857) (abstract)
Superheating and melting mechanisms of YBa2Cu3O7-x surfaces, SM Huang and YY Chen and X Yao and ZH Jin, JOURNAL OF APPLIED PHYSICS, 129, 105302 (2021). (DOI: 10.1063/5.0033084) (abstract)
A dissipative particle dynamics model for studying dynamic phenomena in colloidal rod suspensions, YW Liu and A Widmer-Cooper, JOURNAL OF CHEMICAL PHYSICS, 154, 104120 (2021). (DOI: 10.1063/5.0041285) (abstract)
Mechanical hydrolysis imparts self-destruction of water molecules under steric confinement, E Hosseini and M Zakertabrizi and AH Korayem and P Carbone and A Esfandiar and R Shahsavari, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 5999-6008 (2021). (DOI: 10.1039/d0cp06186g) (abstract)
Simulations of the IR and Raman spectra of water confined in amorphous silica slit pores, HS Senanayake and JA Greathouse and AG Ilgen and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 154, 104503 (2021). (DOI: 10.1063/5.0040739) (abstract)
New insights into physics of explosive water boiling derived from molecular dynamics simulations, M Ilic and VD Stevanovic and S Milivojevic and MM Petrovic, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 172, 121141 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121141) (abstract)
Structural and Dynamical Coupling in Solvent-Free Polymer Brushes Elucidated by Molecular Dynamics Simulations, YY Chang and HY Yu, LANGMUIR, 37, 3331-3345 (2021). (DOI: 10.1021/acs.langmuir.0c03422) (abstract)
Origins of ductile plasticity in a polycrystalline gallium arsenide during scratching: MD simulation study, PF Fan and S Goel and XC Luo and YD Yan and YQ Geng and Y He, APPLIED SURFACE SCIENCE, 552, 149489 (2021). (DOI: 10.1016/j.apsusc.2021.149489) (abstract)
Modeling and computation of thermal and optical properties in silicene supported honeycomb bilayer and heterobilayer nanostructures, M Noshin and AI Khan and R Chakraborty and S Subrina, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 129, 105776 (2021). (DOI: 10.1016/j.mssp.2021.105776) (abstract)
Adhesion between asphalt molecules and acid aggregates under extreme temperature: A ReaxFF reactive molecular dynamics study, ZG Xu and YX Wang and J Cao and JR Chai and C Cao and Z Si and YL Li, CONSTRUCTION AND BUILDING MATERIALS, 285, 122882 (2021). (DOI: 10.1016/j.conbuildmat.2021.122882) (abstract)
Tailoring Antifouling Properties of Nanocarriers via Entropic Collision of Polymer Grafting, SJ Li and XH Shi, ACS NANO, 15, 5725-5734 (2021). (DOI: 10.1021/acsnano.1c01173) (abstract)
Theoretical prediction on the redox potentials of rare-earth ions by deep potentials, J Zhao and WS Liang and GM Lu, IONICS, 27, 2079-2088 (2021). (DOI: 10.1007/s11581-021-03988-0) (abstract)
A concurrent atomistic-crystal plasticity multiscale model for crack propagation in crystalline metallic materials, S Chakraborty and S Ghosh, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 379, 113748 (2021). (DOI: 10.1016/j.cma.2021.113748) (abstract)
Influence of nanostructure morphology on the heat transfer and flow characteristics in nanochannel, ST Yao and JS Wang and XL Liu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 165, 106927 (2021). (DOI: 10.1016/j.ijthermalsci.2021.106927) (abstract)
Quantitative Kinetic Model of CO2 Absorption in Aqueous Tertiary Amine Solvents, X Rozanska and E Wimmer and F de Meyer, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 1814-1824 (2021). (DOI: 10.1021/acs.jcim.0c01386) (abstract)
Decoding the physical principles of two-component biomolecular phase separation, YJ Zhang and B Xu and BG Weiner and Y Meir and NS Wingreen, ELIFE, 10, e62403 (2021). (DOI: 10.7554/eLife.62403) (abstract)
Machine Learning Force Fields, OT Unke and S Chmiela and HE Sauceda and M Gastegger and I Poltaysky and KT Schutt and A Tkatchenko and KR Muller, CHEMICAL REVIEWS, 121, 10142-10186 (2021). (DOI: 10.1021/acs.chemrev.0c01111) (abstract)
Atomistic Simulation on the Mechanical Properties of Diffusion Bonded Zr-Cu Metallic Glasses with Oxidized Interfaces, T Li and GP Zheng, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 52, 1939-1946 (2021). (DOI: 10.1007/s11661-021-06204-w) (abstract)
A Hotspot's Better Half: Non-Equilibrium Intra-Molecular Strain in Shock Physics, BW Hamilton and MP Kroonblawd and CY Li and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 2756-2762 (2021). (DOI: 10.1021/acs.jpclett.1c00233) (abstract)
Energetics and diffusional properties of helium in W-Ta systems studied by a new ternary potential, YC Chen and JZ Fang and XC Liao and N Gao and WY Hu and HB Zhou and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 549, 152913 (2021). (DOI: 10.1016/j.jnucmat.2021.152913) (abstract)
How Crystallization Affects the Oriented Attachment of Silver Nanocrystals, GM Faccin and ZS Pereira and EZ da Silva, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 6812-6820 (2021). (DOI: 10.1021/acs.jpcc.0c10321) (abstract)
On the cyclic fatigue of adhesively bonded aluminium: Experiments and molecular dynamics simulation, K Kanamori and Y Kimoto and S Toriumi and A Yonezu, INTERNATIONAL JOURNAL OF ADHESION AND ADHESIVES, 107, 102848 (2021). (DOI: 10.1016/j.ijadhadh.2021.102848) (abstract)
Effects of solid/liquid interface on size-dependent specific heat capacity of nanoscale water films: Insight from molecular simulations, L Jin and SFM Noraldeen and LP Zhou and XZ Du, FLUID PHASE EQUILIBRIA, 537, 113001 (2021). (DOI: 10.1016/j.fluid.2021.113001) (abstract)
Grain boundary phase transformation in a CrCoNi complex concentrated alloy, FH Cao and Y Chen and ST Zhao and E Ma and LH Dai, ACTA MATERIALIA, 209, 116786 (2021). (DOI: 10.1016/j.actamat.2021.116786) (abstract)
Effects of hydrogen on the deformation mechanism of face-centred cubic Fe-C single crystal with nanovoid: A molecular dynamics simulation, Y Jiao and WJ Dan and WG Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 870, 159330 (2021). (DOI: 10.1016/j.jallcom.2021.159330) (abstract)
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Molecular dynamics simulation of evaporation of R32 on the solid surface, XX Deng and ZZ Li and WJ Li, MODERN PHYSICS LETTERS B, 35, 2150133 (2021). (DOI: 10.1142/S0217984921501335) (abstract)
Atomistic simulation of displacement damage and effective nonionizing energy loss in InAs, NJ Chen and DH Huang and ER Heller and DA Cardimona and F Gao, PHYSICAL REVIEW MATERIALS, 5, 033603 (2021). (DOI: 10.1103/PhysRevMaterials.5.033603) (abstract)
Theoretical formation of carbon nanomembranes under realistic conditions using classical molecular dynamics, J Ehrens and F Gayk and P Vorndamme and T Heitmann and N Biere and D Anselmetti and XH Zhang and A Golzhauser and J Schnack, PHYSICAL REVIEW B, 103, 115416 (2021). (DOI: 10.1103/PhysRevB.103.115416) (abstract)
Dislocation nucleation in Al single crystal at shear parallel to (111) plane: Molecular dynamics simulations and nucleation theory with artificial neural networks, AE Mayer and VS Krasnikov and VV Pogorelko, INTERNATIONAL JOURNAL OF PLASTICITY, 139, 102953 (2021). (DOI: 10.1016/j.ijplas.2021.102953) (abstract)
Effect of Surface Type on the Flow Characteristics in Shale Nanopores, SY Zhan and YL Su and MJ Lu and MY Cai and JG Fu and ZP Liu and KY Wang and Q Han, GEOFLUIDS, 2021, 6641922 (2021). (DOI: 10.1155/2021/6641922) (abstract)
Atomic-level breakdown of Green-Kubo relations provides new insight into the mechanisms of thermal conduction, L Manjunatha and H Takamatsu and JJ Cannon, SCIENTIFIC REPORTS, 11, 5597 (2021). (DOI: 10.1038/s41598-021-84446-9) (abstract)
Atomic scale insights into the fracture behavior along (1210) and (1010) oriented twin boundaries in titanium, L Chang and CY Zhou and XH He, MATERIALS LETTERS, 292, 129615 (2021). (DOI: 10.1016/j.matlet.2021.129615) (abstract)
Dislocation-mediated plasticity in the Al2Cu theta-phase, D Andre and Z Xie and F Ott and JT Purstl and N Lohrey and WJ Clegg and S Sandlobes- Haut and S Korte-Kerzel, ACTA MATERIALIA, 209, 116748 (2021). (DOI: 10.1016/j.actamat.2021.116748) (abstract)
Transition Path Sampling as Markov Chain Monte Carlo of Trajectories: Recent Algorithms, Software, Applications, and Future Outlook, PG Bolhuis and DWH Swenson, ADVANCED THEORY AND SIMULATIONS, 4, 2000237 (2021). (DOI: 10.1002/adts.202000237) (abstract)
Molecular Dynamics Simulations Study on the Shear Viscosity, Density, and Equilibrium Interfacial Tensions of CO2 + Brines and Brines + CO2 + n-Decane Systems, A Aminian and B ZareNezhad, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 2707-2718 (2021). (DOI: 10.1021/acs.jpcb.0c10883) (abstract)
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Nonequilibrium dynamics and action at a distance in transcriptionally driven DNA supercoiling, YAG Fosado and D Michieletto and CA Brackley and D Marenduzzo, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e1905215118 (2021). (DOI: 10.1073/pnas.1905215118) (abstract)
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Polymer-Water Interaction Enabled Intelligent Moisture Regulation in Hydrogels, YX Liu and XW Liu and B Duan and ZH Yu and T Cheng and LY Yu and L Liu and K Liu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 2587-2592 (2021). (DOI: 10.1021/acs.jpclett.1c00034) (abstract)
Stacking fault and transformation-induced plasticity in nanocrystalline high-entropy alloys, JW Xiao and N Wu and O Ojo and C Deng, JOURNAL OF MATERIALS RESEARCH, 36, 2705-2714 (2021). (DOI: 10.1557/s43578-021-00140-6) (abstract)
On the Mechanical Properties of Popgraphene-Based Nanotubes: a Reactive Molecular Dynamics Study, WHS Brandao and AL Aguiar and LA Ribeiro and DS Galvao and JM De Sousa, CHEMPHYSCHEM, 22, 701-707 (2021). (DOI: 10.1002/cphc.202000840) (abstract)
Molecular dynamics simulation of sub/supercritical evaporation with n-butanol/n-heptane blended fuel, MR Wei and SW Yang and H Sun and Y Wang and GL Guo, FUEL, 294, 120556 (2021). (DOI: 10.1016/j.fuel.2021.120556) (abstract)
Relative relevance of mobility and driving force on edge dislocation climb by the vacancy mechanism, E Martinez and A Alankar and A Caro and T Jourdan, COMPUTATIONAL MATERIALS SCIENCE, 193, 110378 (2021). (DOI: 10.1016/j.commatsci.2021.110378) (abstract)
Not only in silico drug discovery: Molecular modeling towards in silico drug delivery formulations, T Casalini, JOURNAL OF CONTROLLED RELEASE, 332, 390-417 (2021). (DOI: 10.1016/j.jconrel.2021.03.005) (abstract)
Coordinated grain boundary deformation governed nanograin annihilation in shear cycling, YB Chen and QS Huang and Q Zhu and KX Song and YJ Zhou and HF Zhou and JW Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 86, 180-191 (2021). (DOI: 10.1016/j.jmst.2021.01.032) (abstract)
Molecular dynamics simulation of nanoindentation in Al and Fe: On the influence of system characteristics, HT Luu and SL Dang and TV Hoang and N Gunkelmann, APPLIED SURFACE SCIENCE, 551, 149221 (2021). (DOI: 10.1016/j.apsusc.2021.149221) (abstract)
Molecular deformation response of portlandite under compressive loading, PK Sarkar and N Mitra, CONSTRUCTION AND BUILDING MATERIALS, 274, 122020 (2021). (DOI: 10.1016/j.conbuildmat.2020.122020) (abstract)
Predicting orientation-dependent plastic susceptibility from static structure in amorphous solids via deep learning, Z Fan and E Ma, NATURE COMMUNICATIONS, 12, 1506 (2021). (DOI: 10.1038/s41467-021-21806-z) (abstract)
Effective Enhancement of a Carbon Nanothread on the Mechanical Properties of the Polyethylene Nanocomposite, CK Li and Y Zhou and HF Zhan and JS Bai and YT Gu, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 5781-5792 (2021). (DOI: 10.1021/acs.jpcc.0c10583) (abstract)
Fatigue and its effect on the mechanical and thermal transport properties of polycrystalline graphene, S Zhang and J Zhang, JOURNAL OF MATERIALS SCIENCE, 56, 10367-10381 (2021). (DOI: 10.1007/s10853-021-05953-8) (abstract)
Facile Fabrication of Subnanopores in Graphene under Ion Irradiation: Molecular Dynamics Simulations, SH Su and JM Xue, ACS APPLIED MATERIALS & INTERFACES, 13, 12366-12374 (2021). (DOI: 10.1021/acsami.0c22288) (abstract)
Cure Behavior Changes and Compression of Carbon Nanotubes in Aerospace Grade Bismaleimide-Carbon Nanotube Sheet Nanocomposites, MH Kirmani and G Sachdeva and R Pandey and GM Odegard and R Liang and S Kumar, ACS APPLIED NANO MATERIALS, 4, 2476-2485 (2021). (DOI: 10.1021/acsanm.0c03013) (abstract)
Cooperative roles of stacking fault energies on dislocation nucleation at bimetal interface through tunable potentials, BN Yao and ZR Liu and D Legut and XF Kong and TC Germann and HJ Zhang and RF Zhang, COMPUTATIONAL MATERIALS SCIENCE, 193, 110416 (2021). (DOI: 10.1016/j.commatsci.2021.110416) (abstract)
Superlubricity in bilayer isomeric tellurene and graphene/tellurene van der Waals heterostructures, GL Ru and WH Qi and YR Wei and KW Tang and TW Xue, TRIBOLOGY INTERNATIONAL, 159, 106974 (2021). (DOI: 10.1016/j.triboint.2021.106974) (abstract)
The race between relaxation and nucleation in supercooled liquid and glassy BaS-A molecular dynamics study, JP Rino and SCC Prado and ED Zanotto, COMPUTATIONAL MATERIALS SCIENCE, 192, 110417 (2021). (DOI: 10.1016/j.commatsci.2021.110417) (abstract)
Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption, TE Li and A Nitzan and JE Subotnik, JOURNAL OF CHEMICAL PHYSICS, 154, 094124 (2021). (DOI: 10.1063/5.0037623) (abstract)
Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors, JX Huang and LF Zhang and H Wang and JB Zhao and J Cheng and E Weinan, JOURNAL OF CHEMICAL PHYSICS, 154, 094703 (2021). (DOI: 10.1063/5.0041849) (abstract)
The importance of specifically adsorbed ions for electrokinetic phenomena: Bridging the gap between experiments and MD simulations, MF Dopke and R Hartkamp, JOURNAL OF CHEMICAL PHYSICS, 154, 094701 (2021). (DOI: 10.1063/5.0038161) (abstract)
Aqueous films on pore surfaces mediate adsorption and transport of gases through crowded nanopores, A Phan and A Striolo, JOURNAL OF CHEMICAL PHYSICS, 154, 094706 (2021). (DOI: 10.1063/5.0039973) (abstract)
How is CO2 absorbed into a deep eutectic solvent?, V Alizadeh and L Esser and B Kirchner, JOURNAL OF CHEMICAL PHYSICS, 154, 094503 (2021). (DOI: 10.1063/5.0038093) (abstract)
Breaking atomic-level ordering via biaxial strain in functional oxides: A DFT study, K Rawat and DD Fong and DS Aidhy, JOURNAL OF APPLIED PHYSICS, 129, 095301 (2021). (DOI: 10.1063/5.0039420) (abstract)
Anisotropic mass transport using ionic liquid crystalline electrolytes to suppress lithium dendrite growth, D Gopalakrishnan and S Alkatie and A Cannon and S Rajendran and NK Thangavel and N Bhagirath and EM Ryan and LMR Arava, SUSTAINABLE ENERGY & FUELS, 5, 1488-1497 (2021). (DOI: 10.1039/d0se01547d) (abstract)
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Sliding dynamics of multi-rings on a semiflexible polymer in polyncatenanes, K Li and YX Wang and FC Guo and LL He and LX Zhang, SOFT MATTER, 17, 2557-2567 (2021). (DOI: 10.1039/d0sm02084b) (abstract)
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Solute-adsorption enhanced heterogeneous nucleation: the effect of Cu adsorption on alpha-Al nucleation at the sapphire substrate, SD Ma and ZH Dong and NF Zong and T Jing and HB Dong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 5270-5282 (2021). (DOI: 10.1039/d0cp06000c) (abstract)
Characterization of the mechanical properties of van der Waals heterostructures of stanene adsorbed on graphene, hexagonal boron- nitride and silicon carbide, MH Rahman and EH Chowdhury and DA Redwan and S Mitra and S Hong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 5244-5253 (2021). (DOI: 10.1039/d0cp06426b) (abstract)
Deterministic synthesis of Cu9S5 flakes assisted by single-layer graphene arrays, A Portone and L Bellucci and D Convertino and F Mezzadri and G Piccinini and MA Giambra and V Miseikis and F Rossi and C Coletti and F Fabbri, NANOSCALE ADVANCES, 3, 1352-1361 (2021). (DOI: 10.1039/d0na00997k) (abstract)
N-terminal acetylation modestly enhances phase separation and reduces aggregation of the low-complexity domain of RNA-binding protein fused in sarcoma, AS Bock and AC Murthy and WS Tang and N Jovic and F Shewmaker and J Mittal and NL Fawzi, PROTEIN SCIENCE, 30, 1337-1349 (2021). (DOI: 10.1002/pro.4029) (abstract)
Atomistic simulations of high-temperature creep in nanotwinned TiAl alloys, YP Zeng and XY Li, EXTREME MECHANICS LETTERS, 44, 101253 (2021). (DOI: 10.1016/j.eml.2021.101253) (abstract)
Molecular dynamics simulations of scratching characteristics in vibration-assisted nano-scratch of single-crystal silicon, Y Chen and ZW Hu and JF Jin and L Li and YQ Yu and Q Peng and XP Xu, APPLIED SURFACE SCIENCE, 551, 149451 (2021). (DOI: 10.1016/j.apsusc.2021.149451) (abstract)
Scaling behavior of stiffness and strength of hierarchical network nanomaterials, S Shi and Y Li and BN Ngo-Dinh and J Markmann and J Weissmuller, SCIENCE, 371, 1026-+ (2021). (DOI: 10.1126/science.abd9391) (abstract)
Atomistic study on the anomalous temperature-dependent dynamic tensile strength of ice under shock loading, YY Chen and KL Xiao and JZ Yue and QY Yin and XQ Wu and CG Huang, PHILOSOPHICAL MAGAZINE, 101, 1289-1304 (2021). (DOI: 10.1080/14786435.2021.1895443) (abstract)
Comparative investigation of shear-band evolution using discrete and continuum-based particle methods, YC Su and T Sewell and Z Chen, ACTA GEOTECHNICA, 16, 2337-2354 (2021). (DOI: 10.1007/s11440-021-01150-8) (abstract)
Molecular dynamics study of the penetration resistance of multilayer polymer/ceramic nanocomposites under supersonic projectile impacts, MAN Dewapriya and RE Miller, EXTREME MECHANICS LETTERS, 44, 101238 (2021). (DOI: 10.1016/j.eml.2021.101238) (abstract)
Molecular dynamics simulation of cubic InxGa(1-x)N layers growth by molecular beam epitaxy, C Camas and JE Conde and MA Vidal and H Vilchis, COMPUTATIONAL MATERIALS SCIENCE, 193, 110387 (2021). (DOI: 10.1016/j.commatsci.2021.110387) (abstract)
Entrance resistance of water transport into carbon nanotubes: Insights from molecular dynamics simulations, JS Song and L Liu and QB Li and C Liu and FH Song, JOURNAL OF MOLECULAR LIQUIDS, 331, 115739 (2021). (DOI: 10.1016/j.molliq.2021.115739) (abstract)
Interaction of dislocations and shear bands in cutting of an amorphous- crystalline bilayer: An atomistic study, VH Vardanyan and KE Avila and S Kuchemann and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 192, 110379 (2021). (DOI: 10.1016/j.commatsci.2021.110379) (abstract)
Nanoscale friction and adhesion mechanisms in articular cartilage top layer hydrated interfaces: Insights from atomistic simulations, A Chatterjee and DK Dubey and SK Sinha, APPLIED SURFACE SCIENCE, 550, 149216 (2021). (DOI: 10.1016/j.apsusc.2021.149216) (abstract)
Periodic boundary conditions for arbitrary deformations in molecular dynamics simulations, PL Barclay and DZ Zhang, JOURNAL OF COMPUTATIONAL PHYSICS, 435, 110238 (2021). (DOI: 10.1016/j.jcp.2021.110238) (abstract)
Gelation of waxy crude oil system with ethylene-vinyl acetate on solid surface: A molecular dynamics study, QB Li and XX Deng and Y Liu and QL Cheng and C Liu, JOURNAL OF MOLECULAR LIQUIDS, 331, 115816 (2021). (DOI: 10.1016/j.molliq.2021.115816) (abstract)
Comparison of anisotropic crack tip behavior in hcp titanium by two- dimensional and three-dimensional atomistic simulations, L Chang and T Kitamura and CY Zhou and XH He, THEORETICAL AND APPLIED FRACTURE MECHANICS, 113, 102938 (2021). (DOI: 10.1016/j.tafmec.2021.102938) (abstract)
Explorer.py: Mapping the energy landscapes of complex materials, CJ Wilkinson and JC Mauro, SOFTWAREX, 14, 100683 (2021). (DOI: 10.1016/j.softx.2021.100683) (abstract)
The thermoelectric performance of new structure SnSe studied by quotient graph and deep learning potential, D Guo and C Li and K Li and B Shao and D Chen and Y Ma and J Sun and X Cao and W Zeng and X Chang, MATERIALS TODAY ENERGY, 20, 100665 (2021). (DOI: 10.1016/j.mtener.2021.100665) (abstract)
Response of an amorphous/crystalline interface to nanoindentation: an atomistic study, KE Avila and VH Vardanyan and S Kuchemann and HM Urbassek, APPLIED SURFACE SCIENCE, 551, 149285 (2021). (DOI: 10.1016/j.apsusc.2021.149285) (abstract)
The molecular dynamics study of aluminum nanoparticles effect on the atomic behavior of argon atoms inside zigzag nanochannel, RAR Bantan and NH Abu-Hamdeh and OK Nusier and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 331, 115714 (2021). (DOI: 10.1016/j.molliq.2021.115714) (abstract)
Modeling the nanoindentation response of silicate glasses by peridynamic simulations, YZ Cao and M Kazembeyki and LW Tang and NMA Krishnan and MM Smedskjaer and CG Hoover and M Bauchy, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 3531-3544 (2021). (DOI: 10.1111/jace.17720) (abstract)
Fluorocarbon-Functionalized Superhydrophobic Metal-Organic Framework: Enhanced CO2 Uptake via Photoinduced Postsynthetic Modification, A Hazra and S Bonakala and SA Adalikwu and S Balasubramanian and TK Maji, INORGANIC CHEMISTRY, 60, 3823-3833 (2021). (DOI: 10.1021/acs.inorgchem.0c03575) (abstract)
Molecular dynamics simulations of solvent evaporation-induced repolymerization of covalent adaptable networks, YG Sun and H Yang and YF Guo, COMPUTATIONAL MATERIALS SCIENCE, 192, 110412 (2021). (DOI: 10.1016/j.commatsci.2021.110412) (abstract)
The Impact of Interlayer Rotation on Thermal Transport Across Graphene/Hexagonal Boron Nitride van der Waals Heterostructure, WJ Ren and YL Ouyang and PF Jiang and CQ Yu and J He and J Chen, NANO LETTERS, 21, 2634-2641 (2021). (DOI: 10.1021/acs.nanolett.1c00294) (abstract)
Defect dynamics in gamma-U, Mo, and their alloys, MM Jin and YP Gao and C Jiang and J Gan, JOURNAL OF NUCLEAR MATERIALS, 549, 152893 (2021). (DOI: 10.1016/j.jnucmat.2021.152893) (abstract)
Design ductile and work-hardenable composites with all brittle constituents, YM Zhang and HJ Zhao and BH Deng and S Basu and LP Huang and YF Shi, ACTA MATERIALIA, 208, 116770 (2021). (DOI: 10.1016/j.actamat.2021.116770) (abstract)
Improvingwater desalination via inhomogeneous distribution of BMIMBF4 in 2D carbon nanotube networks: Nonequilibrium molecular dynamics simulation, GP Lei and DK Chen and XQ Zhang and HT Liu, JOURNAL OF MOLECULAR LIQUIDS, 331, 115813 (2021). (DOI: 10.1016/j.molliq.2021.115813) (abstract)
Molecular dynamics simulation of displacement cascades in cubic silicon carbide, Q Ran and Y Zhou and Y Zou and J Wang and ZA Duan and ZP Sun and BQ Fu and SX Gao, NUCLEAR MATERIALS AND ENERGY, 27, 100957 (2021). (DOI: 10.1016/j.nme.2021.100957) (abstract)
Elevated-temperature high-strength h-BN-doped Al2014 and Al7075 composites: Experimental and theoretical insights, S Corthay and KL Firestein and DG Kvashnin and MK Kutzhanov and AT Matveev and AM Kovalskii and DV Leybo and DV Golberg and DV Shtansky, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 809, 140969 (2021). (DOI: 10.1016/j.msea.2021.140969) (abstract)
Metastable-solid phase diagrams derived from polymorphic solidification kinetics, B Sadigh and L Zepeda-Ruiz and JL Belof, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2017809118 (2021). (DOI: 10.1073/pnas.2017809118) (abstract)
Nanoscale Phononic Analog of the Ranque-Hilsch Vortex Tube, LM Sandonas and AR Mendez and R Gutierrez and G Cuniberti and V Mujica, PHYSICAL REVIEW APPLIED, 15, 034008 (2021). (DOI: 10.1103/PhysRevApplied.15.034008) (abstract)
Mechanics of cellulose nanopaper using a scalable coarse-grained modeling scheme, U Ray and ZQ Pang and T Li, CELLULOSE, 28, 3359-3372 (2021). (DOI: 10.1007/s10570-021-03740-x) (abstract)
How Small Is Too Small for the Capillarity Theory?, AB Almeida and SV Buldyrev and AM Alencar and N Giovambattista, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 5335-5348 (2021). (DOI: 10.1021/acs.jpcc.0c11140) (abstract)
Quantifying Impact of Intrinsic Flexibility on Molecular Adsorption in Zeolites, ASS Daou and JM Findley and HJ Fang and SE Boulfelfel and PI Ravikovitch and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 5296-5305 (2021). (DOI: 10.1021/acs.jpcc.0c09952) (abstract)
Switching between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction between 7-Hydroxyquinoline and Formate, MA Codescu and M Weiss and M Brehm and O Kornilov and D Sebastiani and ETJ Nibbering, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 1845-1859 (2021). (DOI: 10.1021/acs.jpca.0c10191) (abstract)
Molecular origin of viscoelasticity in mineralized collagen fibrils, M Milazzo and A David and GS Jung and S Danti and MJ Buehler, BIOMATERIALS SCIENCE, 9, 3390-3400 (2021). (DOI: 10.1039/d0bm02003f) (abstract)
Length of mucin-like domains enhances cell-Ebola virus adhesion by increasing binding probability, XY Cui and N Lapinski and XH Zhang and A Jagota, BIOPHYSICAL JOURNAL, 120, 781-790 (2021). (DOI: 10.1016/j.bpj.2021.01.025) (abstract)
Generalized stacking fault energies and Peierls stresses in refractory body-centered cubic metals from machine learning-based interatomic potentials, XW Wang and SZ Xu and WR Jian and XG Li and YQ Su and IJ Beyerlein, COMPUTATIONAL MATERIALS SCIENCE, 192, 110364 (2021). (DOI: 10.1016/j.commatsci.2021.110364) (abstract)
Salt Activity Coefficient and Chain Statistics in Poly(ethylene oxide)Based Electrolytes, C Fang and WS Loo and R Wang, MACROMOLECULES, 54, 2873-2881 (2021). (DOI: 10.1021/acs.macromol.0c01850) (abstract)
Molecular dynamics simulations of radiation cascade evolution near cellular dislocation structures in additively manufactured stainless steels, R Collette and J King, JOURNAL OF NUCLEAR MATERIALS, 549, 152872 (2021). (DOI: 10.1016/j.jnucmat.2021.152872) (abstract)
A parameter to represent a local deformation mode and a fracture criterion based on the parameter in ordinary-state based peridynamics, T Kumagai, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 217, 40-47 (2021). (DOI: 10.1016/j.ijsolstr.2021.01.025) (abstract)
Yttrium Oxide (Y2O3) Nanoparticle Crystallization in Gas-Phase Synthesis: A Molecular Dynamics Study, CY Liu and YY Zhang and SQ Li, ENERGY & FUELS, 35, 5281-5290 (2021). (DOI: 10.1021/acs.energyfuels.0c04090) (abstract)
Strain-Induced Growth of Twisted Bilayers during the Coalescence of Monolayer MoS2 Crystals, YL Yu and GS Jung and CZ Liu and YC Lin and CM Rouleau and M Yoon and G Eres and G Duscher and K Xiao and S Irle and AA Puretzky and DB Geohegan, ACS NANO, 15, 4504-4517 (2021). (DOI: 10.1021/acsnano.0c08516) (abstract)
Modeling the Propagation of Salmonella within Bulk Almond Using Discrete Element Method Particle Simulation Technique, QJ Suehr and BP Marks and ET Ryser and S Jeong, JOURNAL OF FOOD ENGINEERING, 293, 110363 (2021). (DOI: 10.1016/j.jfoodeng.2020.110363) (abstract)
Influences of grain size, alloy composition, and temperature on mechanical characteristics of Si100-xGex alloys during indentation process, VT Pham and TH Fang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 123, 105568 (2021). (DOI: 10.1016/j.mssp.2020.105568) (abstract)
Multichain adsorption at fluid interfaces: Amphiphilic homopolymers vs copolymers, AA Glagoleva and VV Vasilevskaya, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 585, 408-419 (2021). (DOI: 10.1016/j.jcis.2020.11.083) (abstract)
Phase transitions of multi-component fuel droplets under sub- and supercritical conditions, YF Gong and GW Xiao and X Ma and KH Luo and SJ Shuai and HM Xu, FUEL, 287, 119516 (2021). (DOI: 10.1016/j.fuel.2020.119516) (abstract)
Molecular dynamics simulation of transversely isotropic elastic properties of carbon nanocones, SS Taheri and MMS Fakhrabadi, PHYSICA SCRIPTA, 96, 035702 (2021). (DOI: 10.1088/1402-4896/abd5ed) (abstract)
An atomistic model for predicting charge distribution in hexagonal boron nitride, YH Song and M Devel and Z Wang, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 127, 114567 (2021). (DOI: 10.1016/j.physe.2020.114567) (abstract)
Enhancement of piezoelectric and flexoelectric response of boron nitride sheet superlattices via interface and defect engineering, SI Kundalwal and VK Choyal and V Choyal and SK Nevhal and N Luhadiya, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 127, 114563 (2021). (DOI: 10.1016/j.physe.2020.114563) (abstract)
Performance optimization of core-shell HMX@(Al@GAP) aluminized explosives, CC Zeng and ZJ Yang and YS Wen and W He and JH Zhang and J Wang and C Huang and FY Gong, CHEMICAL ENGINEERING JOURNAL, 407, 126360 (2021). (DOI: 10.1016/j.cej.2020.126360) (abstract)
Fast and robust algorithm for energy minimization of spin systems applied in an analysis of high temperature spin configurations in terms of skyrmion density, AV Ivanov and VM Uzdin and H Jonsson, COMPUTER PHYSICS COMMUNICATIONS, 260, 107749 (2021). (DOI: 10.1016/j.cpc.2020.107749) (abstract)
A feature-aware SPH for isotropic unstructured mesh generation, Z Ji and L Fu and XY Hu and N Adams, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 375, 113634 (2021). (DOI: 10.1016/j.cma.2020.113634) (abstract)
Molecular Simulations of Electrotunable Lubrication: Viscosity and Wall Slip in Aqueous Electrolytes, C Seidl and JL Hormann and L Pastewka, TRIBOLOGY LETTERS, 69, 22 (2021). (DOI: 10.1007/s11249-020-01395-6) (abstract)
Gelation mechanism and tribological performances of two-component cholesterol-based supramolecular gel lubricant, JY Zhang and LY Bao and QL Yu and ZF Ma and R Dong and CY Zhang and YY Bai and MR Cai and F Zhou and WM Liu, TRIBOLOGY INTERNATIONAL, 155, 106777 (2021). (DOI: 10.1016/j.triboint.2020.106777) (abstract)
Efficacy of the radial pair potential approximation for molecular dynamics simulations of dense plasmas, LJ Stanek and RC Clay and MWC Dharma-wardana and MA Wood and KRC Beckwith and MS Murillo, PHYSICS OF PLASMAS, 28, 032706 (2021). (DOI: 10.1063/5.0040062) (abstract)
A review of contact force models between nanoparticles in agglomerates, aggregates, and films, SC Endres and LC Ciacchi and L Madler, JOURNAL OF AEROSOL SCIENCE, 153, 105719 (2021). (DOI: 10.1016/j.jaerosci.2020.105719) (abstract)
New insights into interface interactions of CNT-reinforced epoxy nanocomposites, K Duan and L Li and F Wang and SH Liu and YJ Hu and XL Wang, COMPOSITES SCIENCE AND TECHNOLOGY, 204, 108638 (2021). (DOI: 10.1016/j.compscitech.2020.108638) (abstract)
Molecular dynamics simulation of nanoindentation on c-plane sapphire, JM Lin and F Jiang and XP Xu and J Lu and ZG Tian and QL Wen and XZ Lu, MECHANICS OF MATERIALS, 154, 103716 (2021). (DOI: 10.1016/j.mechmat.2020.103716) (abstract)
Influence of Particle Size Distribution on the Proportion of Stress- Transmitting Particles and Implications for Measures of Soil State, DY Liu and C O'Sullivan and JAH Carraro, JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING, 147, 04020182 (2021). (DOI: 10.1061/(ASCE)GT.1943-5606.0002466) (abstract)
Generation and characterization of an improved carbon fiber model by molecular dynamics, LY Shi and M Sessim and MR Tonks and SR Phillpot, CARBON, 173, 232-244 (2021). (DOI: 10.1016/j.carbon.2020.11.011) (abstract)
Study on staged work hardening mechanism of nickel-based single crystal alloy during atomic and close-to-atomic scale cutting, ZP Hao and ZZ Lou and YH Fan, PRECISION ENGINEERING-JOURNAL OF THE INTERNATIONAL SOCIETIES FOR PRECISION ENGINEERING AND NANOTECHNOLOGY, 68, 35-56 (2021). (DOI: 10.1016/j.precisioneng.2020.11.005) (abstract)
Chemical-Affinity Disparity and Exclusivity Drive Atomic Segregation, Short-Range Ordering, and Cluster Formation in High-Entropy Alloys, S Chen and ZH Aitken and S Pattamatta and ZX Wu and ZG Yu and R Banerjee and DJ Srolovitz and PK Liaw and YW Zhang, ACTA MATERIALIA, 206, 116638 (2021). (DOI: 10.1016/j.actamat.2021.116638) (abstract)
Wrinkle development in graphene sheets with patterned nano-protrusions: A molecular dynamics study, J Varillas and O Frank, CARBON, 173, 301-310 (2021). (DOI: 10.1016/j.carbon.2020.11.003) (abstract)
Activity-Induced Collapse and Arrest of Active Polymer Rings, E Locatelli and V Bianco and P Malgaretti, PHYSICAL REVIEW LETTERS, 126, 097801 (2021). (DOI: 10.1103/PhysRevLett.126.097801) (abstract)
Hard, transparent, sp(3)-containing 2D phase formed from few-layer graphene under compression, LGP Martins and DL Silva and JS Smith and AY Lu and C Su and M Hempel and C Occhialini and X Ji and R Pablo and RS Alencar and ACR Souza and AA Pinto and AB de Oliveira and RJC Batista and T Palacios and MSC Mazzoni and MJS Matos and R Comin and J Kong and LG Cancado, CARBON, 173, 744-757 (2021). (DOI: 10.1016/j.carbon.2020.11.038) (abstract)
The mechanical behavior and collapse of graphene-assembled hollow nanospheres under compression, YF Zhao and YS Zhao and F Wu and Y Zhao and YM Wang and C Sui and XD He and C Wang and HF Tan and C Wang, CARBON, 173, 600-608 (2021). (DOI: 10.1016/j.carbon.2020.11.040) (abstract)
Comparison of water nanodroplet properties on different graphite-based substrates, M Goswami and N Kumar and YZ Li and O Rios and DO Akamo and J Hirschey and TJ LaClair and KR Gluesenkamp, AIP ADVANCES, 11, 035009 (2021). (DOI: 10.1063/5.0042414) (abstract)
Compressed cylindrical shell with a rigid core and a gap, HCF Chiang and HH Li and TM Hong, AIP ADVANCES, 11, 035012 (2021). (DOI: 10.1063/5.0030066) (abstract)
A multiscale approach for modeling metal laser welding, K Badawy and J Syarif, AIP ADVANCES, 11, 035308 (2021). (DOI: 10.1063/5.0043764) (abstract)
The change in the wetting regime of a nanodroplet on a substrate with varying wettability: A molecular dynamics investigation, M Foroutan and F Esmaeilian and MT Rad, PHYSICS OF FLUIDS, 33, 032017 (2021). (DOI: 10.1063/5.0040140) (abstract)
Computational property predictions of Ta-Nb-Hf-Zr high-entropy alloys, S Mishra and S Maiti and B Rai, SCIENTIFIC REPORTS, 11, 4815 (2021). (DOI: 10.1038/s41598-021-84260-3) (abstract)
Molecular Dynamics Simulations and Theoretical Model for Engineering Tensile Properties of Single-and Multi-Walled Carbon Nanotubes, K Shirasu and S Kitayama and F Liu and G Yamamoto and T Hashida, NANOMATERIALS, 11, 795 (2021). (DOI: 10.3390/nano11030795) (abstract)
Molecular Understanding of Electrochemical-Mechanical Responses in Carbon-Coated Silicon Nanotubes during Lithiation, C Feng and SY Liu and JJ Li and MY Li and SY Cheng and C Chen and TL Shi and ZR Tang, NANOMATERIALS, 11, 564 (2021). (DOI: 10.3390/nano11030564) (abstract)
Localization model description of the interfacial dynamics of crystalline Cu and Cu64Zr36 metallic glass nanoparticles, G Mahmud and H Zhang and JF Douglas, EUROPEAN PHYSICAL JOURNAL E, 44, 33 (2021). (DOI: 10.1140/epje/s10189-021-00022-z) (abstract)
Effect of Rare Earth Elements on Stability and Sintering Resistance of Tetragonal Zirconia for Advanced Thermal Barrier Coatings, H Yi and JW Che and GY Liang and XY Liu, CRYSTALS, 11, 287 (2021). (DOI: 10.3390/cryst11030287) (abstract)
Impact of Cathodic Electric Double Layer Composition on the Performance of Aprotic Li-O-2 Batteries, VV Isaev and AV Sergeev and TK Zakharchenko and DM Itkis and A Gross and LV Yashina, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 168, 030520 (2021). (DOI: 10.1149/1945-7111/abe6ec) (abstract)
Molecular Modeling and Simulation of Polymer Nanocomposites with Nanorod Fillers, SZ Lu and ZJ Wu and A Jayaraman, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 2435-2449 (2021). (DOI: 10.1021/acs.jpcb.1c00097) (abstract)
Deformation-induced crystalline-to-amorphous phase transformation in a CrMnFeCoNi high-entropy alloy, H Wang and DK Chen and XH An and Y Zhang and SJ Sun and YZ Tian and ZF Zhang and AG Wang and JQ Liu and M Song and SP Ringer and T Zhu and XZ Liao, SCIENCE ADVANCES, 7, eabe3105 (2021). (DOI: 10.1126/sciadv.abe3105) (abstract)
Reconstruction of moire lattices in twisted transition metal dichalcogenide bilayers, I Maity and PK Maiti and HR Krishnamurthy and M Jain, PHYSICAL REVIEW B, 103, L121102 (2021). (DOI: 10.1103/PhysRevB.103.L121102) (abstract)
Fracture Toughness Estimation of Single-Crystal Aluminum at Nanoscale, W Velilla-Diaz and L Ricardo and A Palencia and HR Zambrano, NANOMATERIALS, 11, 680 (2021). (DOI: 10.3390/nano11030680) (abstract)
Thermal transport by electrons and ions in warm dense aluminum: A combined density functional theory and deep potential study, QR Liu and JY Li and MH Chen, MATTER AND RADIATION AT EXTREMES, 6, 026902 (2021). (DOI: 10.1063/5.0030123) (abstract)
Hyperuniformity in cyclically driven glasses, S Mitra and ADS Parmar and P Leishangthem and S Sastry and G Foffi, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2021, 033203 (2021). (DOI: 10.1088/1742-5468/abdeb0) (abstract)
Transient dynamics of soft particle glasses in startup shear flow. Part I: Microstructure and time scales, F Khabaz and BF Di Dio and M Cloitre and RT Bonnecaze, JOURNAL OF RHEOLOGY, 65, 241-255 (2021). (DOI: 10.1122/8.0000165) (abstract)
Wall slip and bulk yielding in soft particle suspensions, GR Jung and SM Fielding, JOURNAL OF RHEOLOGY, 65, 199-212 (2021). (DOI: 10.1122/8.0000171) (abstract)
Molecular Insight into the Deformation of Single Crystal Copper Loaded by High-Speed Shock Wave, CJ Zhang and B Fang and JL Meng and JR Cao and YP Zhao and T Lu, METALS, 11, 446 (2021). (DOI: 10.3390/met11030446) (abstract)
Coupling Molecular Dynamics and Micromechanics for the Assessment of Friction and Damage Accumulation in Diamond-Like Carbon Thin Films under Lubricated Sliding Contacts, TJ Hakala and K Holmberg and A Laukkanen, LUBRICANTS, 9, 30 (2021). (DOI: 10.3390/lubricants9030030) (abstract)
Molecular Dynamics Simulation of Diffusion and O-2 Dissolution in Water Using Four Water Molecular Models, LH Fan and Y Wang and K Jiao, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 168, 034520 (2021). (DOI: 10.1149/1945-7111/abf060) (abstract)
Formation of Interstitial Dislocation Loops by Irradiation in Alpha- Iron under Strain: A Molecular Dynamics Study, MB Salman and ME Kilic and MJ Banisalman, CRYSTALS, 11, 317 (2021). (DOI: 10.3390/cryst11030317) (abstract)
Repeated Laser Shock-Wave Adhesion Test for Metallic Coatings: Adhesion Durability and Its Mechanism Studied by Molecular Dynamics Simulation, K Kanamori and S Toriumi and Y Kimoto and A Yonezu, COATINGS, 11, 291 (2021). (DOI: 10.3390/coatings11030291) (abstract)
Catalyst-Mediated Enhancement of Carbon Nanotube Textiles by Laser Irradiation: Nanoparticle Sweating and Bundle Alignment, TS Gspann and A Kaniyoor and W Tan and PA Kloza and JS Bulmer and J Mizen and G Divitini and J Terrones and D Tune and JD Cook and FR Smail and JA Elliott, CATALYSTS, 11, 368 (2021). (DOI: 10.3390/catal11030368) (abstract)
Locomotion of Self-Excited Vibrating and Rotating Objects in Granular Environments, P Liu and XW Ran and Q Cheng and WH Tang and JY Zhou and R Blumenfeld, APPLIED SCIENCES-BASEL, 11, 2054 (2021). (DOI: 10.3390/app11052054) (abstract)
Dislocation core energies of the 0 degrees perfect, 60 degrees perfect, 30 degrees partial, and 90 degrees partial dislocations in CdTe, HgTe, and ZnTe: A molecular statics and elasticity theory analysis, N Hew and D Spagnoli and L Faraone, MATERIALS TODAY COMMUNICATIONS, 26, 101949 (2021). (DOI: 10.1016/j.mtcomm.2020.101949) (abstract)
Molecular dynamics simulation of strengthening of nanocrystalline Cu alloyed with Zr, CD Wu and HX Li, MATERIALS TODAY COMMUNICATIONS, 26, 101963 (2021). (DOI: 10.1016/j.mtcomm.2020.101963) (abstract)
The effects of CaO and FeO on the structure and properties of aluminosilicate system: A molecular dynamics study, SF Ma and KJ Li and JL Zhang and CH Jiang and ZS Bi and MM Sun and ZM Wang and HT Li, JOURNAL OF MOLECULAR LIQUIDS, 325, 115106 (2021). (DOI: 10.1016/j.molliq.2020.115106) (abstract)
Non-uniform self-folding of impure graphene, M Li and LX Che and FW Li and ZQ Guan and Z Kang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 193, 106158 (2021). (DOI: 10.1016/j.ijmecsci.2020.106158) (abstract)
Size effects of specific heat and elastic modulus on thermoelastic damping of geometrically nonlinear beam, S Dixit and AK Gaonkar, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 193, 106159 (2021). (DOI: 10.1016/j.ijmecsci.2020.106159) (abstract)
Failure of the Asphalt-Aggregate Interface under Tensile Stress: Insight from Molecular Dynamics, Z Du and XY Zhu and F Li and SQ Zhou and ZW Dai, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 33, 04021008 (2021). (DOI: 10.1061/(ASCE)MT.1943-5533.0003601) (abstract)
A Multi-Scale Approach for Phase Field Modeling of Ultra-Hard Ceramic Composites, JD Clayton and M Guziewski and JP Ligda and RB Leavy and J Knap, MATERIALS, 14, 1408 (2021). (DOI: 10.3390/ma14061408) (abstract)
Optical and Transport Properties of Metal-Oil Nanofluids for Thermal Solar Industry: Experimental Characterization, Performance Assessment, and Molecular Dynamics Insights, I Carrillo-Berdugo and P Estelle and E Sani and L Mercatelli and R Grau-Crespo and D Zorrilla and J Navas, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 9, 4194-4205 (2021). (DOI: 10.1021/acssuschemeng.1c00053) (abstract)
Multiscale Smoothed Particle Hydrodynamics Model Development for Simulating Preferential Flow Dynamics in Fractured Porous Media, E Shigorina and F Rudiger and AM Tartakovsky and M Sauter and J Kordilla, WATER RESOURCES RESEARCH, 57, e2020WR027323 (2021). (DOI: 10.1029/2020WR027323) (abstract)
On the Mechanism of Melting in Simple Metals, RA Konchakov and AS Makarov and AS Aronin and NP Kobelev and VA Khonik, JETP LETTERS, 113, 345-351 (2021). (DOI: 10.1134/S0021364021050064) (abstract)
Influence of alignment and microstructure features on the mechanical properties and failure mechanisms of cellulose nanocrystals (CNC) films, M Shishehbor and H Son and M Nuruddin and JP Youngblood and C Davis and PD Zavattieri, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 118, 104399 (2021). (DOI: 10.1016/j.jmbbm.2021.104399) (abstract)
Effect of soft and hard inclusions in tensile deformation and damage mechanism of Aluminum: A molecular dynamics study, A Rajput and SK Paul, JOURNAL OF ALLOYS AND COMPOUNDS, 869, 159213 (2021). (DOI: 10.1016/j.jallcom.2021.159213) (abstract)
Structure and dynamics of water in TiO2 nano slits: The influence of interfacial interactions and pore sizes, MJ Wei and Y Wang, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 31, 67-74 (2021). (DOI: 10.1016/j.cjche.2020.10.028) (abstract)
Natural gas density under extremely high pressure and high temperature: Comparison of molecular dynamics simulation with corresponding state model, LC Jin and YM He and GB Zhou and QH Chang and LL Huang and XR Wu, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 31, 2-9 (2021). (DOI: 10.1016/j.cjche.2020.07.043) (abstract)
Graph prolongation convolutional networks: explicitly multiscale machine learning on graphs with applications to modeling of cytoskeleton, CB Scott and E Mjolsness, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 015009 (2021). (DOI: 10.1088/2632-2153/abb6d2) (abstract)
The influence of sorbitol doping on aggregation and electronic properties of PEDOT:PSS: a theoretical study, P Friederich and S Leon and JD Perea and LM Roch and A Aspuru-Guzik, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 01LT01 (2021). (DOI: 10.1088/2632-2153/ab983b) (abstract)
Enhancement of Heavy Oil Recovery with High CO2 Injection Rates in Silica Nanochannel, S Zhang and YY Zhang and XF Sun, LITHOSPHERE, 2021, 3363280 (2021). (DOI: 10.2113/2021/3363280) (abstract)
Density functional theory calculations on the adsorption and degradation characteristics of ronidazole on the TiO2 surface, Y Chen and DH Xu and S Zhang and RL Tan and LC Li and XY Liu, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 121, e26648 (2021). (DOI: 10.1002/qua.26648) (abstract)
Characterizing interface structure between crystalline and ion bombarded silicon by transmission electron microscopy and molecular dynamics simulations, AV Rumyantsev and NI Borgardt and AS Prikhodko and YA Chaplygin, APPLIED SURFACE SCIENCE, 540, 148278 (2021). (DOI: 10.1016/j.apsusc.2020.148278) (abstract)
Traction-separation response of bilayer graphene interfaces: The role of an intercalated single atomic layer of water molecules and hydroxyl groups, B Al-Muhit and F Sanchez, APPLIED SURFACE SCIENCE, 540, 148280 (2021). (DOI: 10.1016/j.apsusc.2020.148280) (abstract)
Fast dynamics in a model metallic glass-forming material, H Zhang and XY Wang and HB Yu and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 154, 084505 (2021). (DOI: 10.1063/5.0039162) (abstract)
Kinematics of slip-induced rotation for uniaxial shock or ramp compression, PG Heighway and JS Wark, JOURNAL OF APPLIED PHYSICS, 129, 085109 (2021). (DOI: 10.1063/5.0038557) (abstract)
Tip-induced flexoelectricity, polar vortices, and magnetic moments in ferroelastic materials, GM Lu and SZ Li and XD Ding and J Sun and EKH Salje, JOURNAL OF APPLIED PHYSICS, 129, 084104 (2021). (DOI: 10.1063/5.0039509) (abstract)
Effect of strain engineering on superlubricity in a double-walled carbon nanotube, JH Li and Y Peng and XQ Tang and Q Xu and LC Bai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4988-5000 (2021). (DOI: 10.1039/d0cp06052f) (abstract)
Computational assessment of the crystallization tendency of 1-ethyl-3-methylimidazolium ionic liquids, C Cervinka and V Stejfa, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4951-4962 (2021). (DOI: 10.1039/d0cp06083f) (abstract)
Convergence behaviour of solvation shells in simulated liquids, J Kalayan and RH Henchman, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4892-4900 (2021). (DOI: 10.1039/d0cp05903j) (abstract)
Role of initial stage nitridation on the mechanical properties of an alpha-Fe(100) nanofilm in NH3, Y Sun and H Wang and ZQ He and BJ Qiao and XF Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4856-4864 (2021). (DOI: 10.1039/d0cp05747a) (abstract)
Homogeneous nucleation of carbon dioxide in supersonic nozzles II: molecular dynamics simulations and properties of nucleating clusters, R Halonen and V Tikkanen and B Reischl and KK Dingilian and BE Wyslouzil and H Vehkamaki, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4517-4529 (2021). (DOI: 10.1039/d0cp05653g) (abstract)
Unravelling thermal stress due to thermal expansion mismatch in metal- organic frameworks for methane storage, J Wieme and V Van Speybroeck, JOURNAL OF MATERIALS CHEMISTRY A, 9, 4898-4906 (2021). (DOI: 10.1039/d0ta09462e) (abstract)
Understanding extreme fast charge limitations in carbonate mixtures, A Mallarapu and VS Bharadwaj and S Santhanagopalan, JOURNAL OF MATERIALS CHEMISTRY A, 9, 4858-4869 (2021). (DOI: 10.1039/d0ta10166d) (abstract)
Enhanced Li-ion transport in divalent metal-doped Li2SnO3, YA Zulueta and MT Nguyen, DALTON TRANSACTIONS, 50, 3020-3026 (2021). (DOI: 10.1039/d0dt03860a) (abstract)
Dynamically consistent coarse-grain simulation model of chemically specific polymer melts via friction parameterization, LC Johnson and FR Phelan, JOURNAL OF CHEMICAL PHYSICS, 154, 084114 (2021). (DOI: 10.1063/5.0034910) (abstract)
Constructing many-body dissipative particle dynamics models of fluids from bottom-up coarse-graining, YN Han and J Jin and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 154, 084122 (2021). (DOI: 10.1063/5.0035184) (abstract)
Lorentz forces induced by a static magnetic field have negligible effects on results from classical molecular dynamics simulations of aqueous solutions, T Panczyk and PJ Camp, JOURNAL OF MOLECULAR LIQUIDS, 330, 115701 (2021). (DOI: 10.1016/j.molliq.2021.115701) (abstract)
Thermal decomposition mechanism of nitroglycerin by nano-aluminum hydride (AlH3): ReaxFF-lg molecular dynamics simulation, Y Zhao and FQ Zhao and SY Xu and XH Ju, CHEMICAL PHYSICS LETTERS, 770, 138443 (2021). (DOI: 10.1016/j.cplett.2021.138443) (abstract)
Structure and vibration spectra of strontium and magnesium oxalates at high pressure, IG Batyrev and P Cifligu and KA Pineda and SP Coleman and M Pravica, HIGH PRESSURE RESEARCH, 41, 52-64 (2021). (DOI: 10.1080/08957959.2021.1891229) (abstract)
Void growth via dislocation pileup impingement on grain boundary, V Borovikov and MI Mendelev, MATERIALS LETTERS, 291, 129542 (2021). (DOI: 10.1016/j.matlet.2021.129542) (abstract)
Mechanical and viscoelastic properties of wrinkled graphene reinforced polymer nanocomposites - Effect of interlayer sliding within graphene sheets, YT Wang and ZX Meng, CARBON, 177, 128-137 (2021). (DOI: 10.1016/j.carbon.2021.02.071) (abstract)
Beneficial migration of sulfur element during scrap tire depolymerization with supercritical water: A molecular dynamics and DFT study, S Yan and DH Xia and XJ Liu, SCIENCE OF THE TOTAL ENVIRONMENT, 776, 145835 (2021). (DOI: 10.1016/j.scitotenv.2021.145835) (abstract)
The molecular dynamics study of boron-nitride nanosheet roughness after atomic bombardment process, R Sabetvand and D Toghraie and M Hekmatifar, JOURNAL OF MOLECULAR LIQUIDS, 331, 115733 (2021). (DOI: 10.1016/j.molliq.2021.115733) (abstract)
A minimal model for structure, dynamics, and tension of monolayered cell colonies, D Sarkar and G Gompper and J Elgeti, COMMUNICATIONS PHYSICS, 4, 36 (2021). (DOI: 10.1038/s42005-020-00515-x) (abstract)
Damage and self-healing characteristics of monolayer graphene enhanced Cu under ballistic impact, YC Wu and JL Shao and HF Zhan, MECHANICS OF MATERIALS, 155, 103736 (2021). (DOI: 10.1016/j.mechmat.2020.103736) (abstract)
Elucidation of Molybdenum Trioxide Sulfurization: Mechanistic Insights into Two-Dimensional Molybdenum Disulfide Growth, T Tsafack and SF Bartolucci and JA Maurer, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 1809-1815 (2021). (DOI: 10.1021/acs.jpca.0c06964) (abstract)
The eruption of carbon chains in the oxidation of 2D Tin+1Cn (n=1, 2, 3) MXenes, PR Zheng and XF Zhang and M Yan and YJ Ma and YY Jiang and H Li, APPLIED SURFACE SCIENCE, 550, 149310 (2021). (DOI: 10.1016/j.apsusc.2021.149310) (abstract)
Comparing the effects of polymer binders on Li+ transport near the liquid electrolyte/LiFePO4 interfaces: A molecular dynamics simulation study, HS Liu and KY Chen and CE Fang and CC Chiu, ELECTROCHIMICA ACTA, 375, 137915 (2021). (DOI: 10.1016/j.electacta.2021.137915) (abstract)
A Multiscale Adhesion Model for Deposition Prediction in Laser Enhanced Nanoparticle Deposition Process, JH Song and SH Ahn and Y Wang, ACTA MATERIALIA, 208, 116740 (2021). (DOI: 10.1016/j.actamat.2021.116740) (abstract)
Nanopore Surfaces Control the Shale Gas Adsorption via Roughness and Layer-Accumulated Adsorption Potential: A Molecular Dynamics Study, K Gao and GJ Guo and MM Zhang and ZC Zhang and B Peng, ENERGY & FUELS, 35, 4893-4900 (2021). (DOI: 10.1021/acs.energyfuels.0c04322) (abstract)
Theoretical and Experimental Approach for Understanding the Interactions Among SiO2 Nanoparticles, CaCO3, and Xanthan Gum Components of Water-Based Mud, JV Clavijo and I Moncayo-Riascos and M Husein and SH Lopera and CA Franco and FB Cortes, ENERGY & FUELS, 35, 4803-4814 (2021). (DOI: 10.1021/acs.energyfuels.0c03898) (abstract)
Origins of low lattice thermal conductivity in 2D carbon allotropes, HC Dong and ZB Zhang and ZH Feng and J Kang and DY Wu and Q Wang and JH Li and R Su, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 11, 1982-1990 (2021). (DOI: 10.1016/j.jmrt.2021.02.032) (abstract)
Microstructural investigation of plasma sprayed ceramic coatings focusing on the effect of the splat boundary for SOFC sealing applications using peridynamics, V Guski and W Verestek and D Rapp and S Schmauder, THEORETICAL AND APPLIED FRACTURE MECHANICS, 112, 102926 (2021). (DOI: 10.1016/j.tafmec.2021.102926) (abstract)
Molecular insight into the tight oil movability in nano-pore throat systems, YN Zhang and WY Guo, FUEL, 293, 120428 (2021). (DOI: 10.1016/j.fuel.2021.120428) (abstract)
Thermal Decomposition of Tricresyl Phosphate on Ferrous Surfaces, A Khajeh and FH Bhuiyan and JE Mogonye and RA Pesce-Rodriguez and S Berkebile and A Martini, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 5076-5087 (2021). (DOI: 10.1021/acs.jpcc.0c10789) (abstract)
How accurate for phonon models to predict the thermodynamics properties of crystals, LC Gong and BY Ning and C Ming and TC Weng and XJ Ning, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 085901 (2021). (DOI: 10.1088/1361-648X/abc975) (abstract)
A neural-network based framework of developing cross interaction in alloy embedded-atom method potentials: application to Zr-Nb alloy, B Lin and JC Wang and JJ Li and ZJ Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 084004 (2021). (DOI: 10.1088/1361-648X/abcb69) (abstract)
Charge affinity and solvent effects in numerical simulations of ionic microgels, G Del Monte and F Camerin and A Ninarello and N Gnan and L Rovigatti and E Zaccarelli, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 084001 (2021). (DOI: 10.1088/1361-648X/abc4cb) (abstract)
Effects of spreader geometry on powder spreading process in powder bed additive manufacturing, L Wang and AB Yu and EL Li and HP Shen and ZY Zhou, POWDER TECHNOLOGY, 384, 211-222 (2021). (DOI: 10.1016/j.powtec.2021.02.022) (abstract)
Bottom-up design toward dynamically robust polyurethane elastomers, AJ Hsieh and YCM Wu and WG Hu and JP Mikhail and D Veysset and SE Kooi and KA Nelson and GC Rutledge and TM Swager, POLYMER, 218, 123518 (2021). (DOI: 10.1016/j.polymer.2021.123518) (abstract)
Thermophysical Properties of Two-Component Mixtures of n-Nonylbenzene or 1,3,5-Triisopropylbenzene with n-Hexadecane or n-Dodecane at 0.1 MPa: Experimentally Measured Densities, Viscosities, and Speeds of Sound and Molecular Packing Modeled Using Molecular Dynamics Simulations, DJL Prak and JA Harrison and BH Morrow, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 66, 1442-1456 (2021). (DOI: 10.1021/acs.jced.0c01043) (abstract)
Mechanism of remote vacancy emergence by a supersonic crowdion cluster in a 2D Morse lattice, IA Shepelev and DV Bachurin and EA Korznikova and AM Bayazitov and SV Dmitriev, CHINESE JOURNAL OF PHYSICS, 70, 355-362 (2021). (DOI: 10.1016/j.cjph.2021.01.010) (abstract)
Molecular simulation study of interfacial tension reduction and oil detachment in nanochannels by Surface-modified silica nanoparticles, CC Li and YH Li and H Pu, FUEL, 292, 120318 (2021). (DOI: 10.1016/j.fuel.2021.120318) (abstract)
Recent progress in conjugated microporous polymers for clean energy: Synthesis, modification, computer simulations, and applications, SH Luo and ZT Zeng and H Wang and WP Xiong and B Song and CY Zhou and AB Duan and XF Tan and QY He and GM Zeng and ZF Liu and R Xiao, PROGRESS IN POLYMER SCIENCE, 115, 101374 (2021). (DOI: 10.1016/j.progpolymsci.2021.101374) (abstract)
Enantiomeric Separation of Semiconducting Single-Walled Carbon Nanotubes by Acid Cleavable Chiral Polyfluorene, L Xu and M Valasek and F Hennrich and E Sedghamiz and M Penaloza-Amion and D Haussinger and W Wenzel and MM Kappes and M Mayor, ACS NANO, 15, 4699-4709 (2021). (DOI: 10.1021/acsnano.0c09235) (abstract)
Tailoring adhesion characteristics of poly(L-lactic acid)/graphene nanocomposites by end-grafted polymer chains: An atomic-level study, K Hasheminejad and A Montazeri and H Hasheminejad, EUROPEAN POLYMER JOURNAL, 148, 110351 (2021). (DOI: 10.1016/j.eurpolymj.2021.110351) (abstract)
Raman probing carbon & aqueous electrolytes interfaces and molecular dynamics simulations towards understanding electrochemical properties under polarization conditions in supercapacitors, R Vicentini and LM Da Silva and DV Franco and WG Nunes and J Fiates and G Doubek and LFM Franco and RG Freitas and C Fantini and H Zanin, JOURNAL OF ENERGY CHEMISTRY, 60, 279-292 (2021). (DOI: 10.1016/j.jechem.2021.01.003) (abstract)
Atomistic scale behaviors of crack propagation in nanocrystalline bcc iron, ZF Zhao and FL Chu and YG Wei, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 809, 140948 (2021). (DOI: 10.1016/j.msea.2021.140948) (abstract)
Thermal conductivity of graphene/graphane/graphene heterostructure nanoribbons: Non-equilibrium molecular dynamics simulations, JC Kim and JH Wi and NC Ri and SI Ri, SOLID STATE COMMUNICATIONS, 328, 114249 (2021). (DOI: 10.1016/j.ssc.2021.114249) (abstract)
Generation mechanism of irregular microstructures on the machined surface in single-point diamond turning, YB Chen and J Xiong and GQ Zhang, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 113, 2701-2714 (2021). (DOI: 10.1007/s00170-021-06789-x) (abstract)
Influence of load orientations with respect to twin boundaries on the deformation behaviors of high-entropy alloy nanocrystals, CY Liang and Q Zhang and YC Shao and YQ Bu and JB Liu and XY Li and HT Wang and W Yang, MRS BULLETIN, 46, 205-216 (2021). (DOI: 10.1557/s43577-021-00046-y) (abstract)
Conformation, and Charge Tunneling through Molecules in SAMs, L Belding and SE Root and Y Li and J Park and M Baghbanzadeh and E Rojas and PF Pieters and HJ Yoon and GM Whitesides, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 3481-3493 (2021). (DOI: 10.1021/jacs.0c12571) (abstract)
A stable cathode-solid electrolyte composite for high-voltage, long- cycle-life solid-state sodium-ion batteries, EA Wu and S Banerjee and HM Tang and PM Richardson and JM Doux and J Qi and ZY Zhu and A Grenier and YX Li and EY Zhao and G Deysher and E Sebti and H Nguyen and R Stephens and G Verbist and KW Chapman and RJ Clement and A Banerjee and YS Meng and SP Ong, NATURE COMMUNICATIONS, 12, 1256 (2021). (DOI: 10.1038/s41467-021-21488-7) (abstract)
Automated discovery of a robust interatomic potential for aluminum, JS Smith and B Nebgen and N Mathew and J Chen and N Lubbers and L Burakovsky and S Tretiak and HA Nam and T Germann and S Fensin and K Barros, NATURE COMMUNICATIONS, 12, 1257 (2021). (DOI: 10.1038/s41467-021-21376-0) (abstract)
Molecular Dynamics Simulations of Lubricant Recycling in Porous Polyimide Retainers of Bearing, WB Chen and PZ Zhu and H Liang and WZ Wang, LANGMUIR, 37, 2426-2435 (2021). (DOI: 10.1021/acs.langmuir.0c03468) (abstract)
Nanoconfinement Effects on the Kapitza Resistance at Water-CNT Interfaces, S Alosious and SK Kannam and SP Sathian and BD Todd, LANGMUIR, 37, 2355-2361 (2021). (DOI: 10.1021/acs.langmuir.0c03298) (abstract)
Uncovering the Role of Hole Traps in Promoting Hole Transfer from Multiexcitonic Quantum Dots to Molecular Acceptors, C Yan and D Weinberg and D Jasrasaria and MA Kolaczkowski and ZJ Liu and JP Philbin and AD Balan and Y Liu and AM Schwartzberg and E Rabani and AP Alivisatos, ACS NANO, 15, 2281-2291 (2021). (DOI: 10.1021/acsnano.0c08158) (abstract)
Colloidal Synthesis Path to 2D Crystalline Quantum Dot Superlattices, JC Ondry and JP Philbin and M Lostica and E Rabani and AP Alivisatos, ACS NANO, 15, 2251-2262 (2021). (DOI: 10.1021/acsnano.0c07202) (abstract)
Globular Polyampholytes: Structure and Translocation, NK Lee and Y Jung and A Johner and JF Joanny, MACROMOLECULES, 54, 2394-2411 (2021). (DOI: 10.1021/acs.macromol.0c02413) (abstract)
Accessing a broader range of energy states in metallic glasses by variable-amplitude oscillatory shear, NV Priezjev, JOURNAL OF NON- CRYSTALLINE SOLIDS, 560, 120746 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120746) (abstract)
Research on the dislocation differences of CoCrFeMnNi with different local chemical orders during room temperature tensile test, S Guo and H Chen and M Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 868, 159215 (2021). (DOI: 10.1016/j.jallcom.2021.159215) (abstract)
A reduced mechanism with optimal rate-kinetics parameters for liquid- phase decomposition of bis(triaminoguanidinium) 5,5 '-azotetrazolate (TAGzT): Quantum chemical calculations, thermolysis experiments and kinetic modeling, M Khichar and ST Thynell, THERMOCHIMICA ACTA, 699, 178895 (2021). (DOI: 10.1016/j.tca.2021.178895) (abstract)
Self assembly of model polymers into biological random networks, MHJ Bailey and M Wilson, COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 19, 1253-1262 (2021). (DOI: 10.1016/j.csbj.2021.02.001) (abstract)
Short- and long-range structure correlations with ionic transport near the glass transition for lithium-ion polyacrylonitrile-based electrolytes using DMSO plasticizer, F Pignanelli and M Romero and R Faccio and AW Mombru, JOURNAL OF NON-CRYSTALLINE SOLIDS, 561, 120744 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120744) (abstract)
Tetracycline as an inhibitor to the SARS-CoV-2, TY Zhao and NA Patankar, JOURNAL OF CELLULAR BIOCHEMISTRY, 122, 752-759 (2021). (DOI: 10.1002/jcb.29909) (abstract)
Aging and Failure of a Polymer Chain under Tension, H Charan and A Hansen and HGE Hentschel and I Procaccia, PHYSICAL REVIEW LETTERS, 126, 085501 (2021). (DOI: 10.1103/PhysRevLett.126.085501) (abstract)
Tuning thermal transport in highly cross-linked polymers by bond- induced void engineering, D Mukherji and MK Singh, PHYSICAL REVIEW MATERIALS, 5, 025602 (2021). (DOI: 10.1103/PhysRevMaterials.5.025602) (abstract)
Study on structures, dynamics and mechanical properties of styrene butadiene rubber (SBR)/silica interfaces: A fully atomistic molecular dynamics, MY Zhou and J Liu and GY Hou and HB Yang and LQ Zhang, POLYMER, 218, 123523 (2021). (DOI: 10.1016/j.polymer.2021.123523) (abstract)
Mechanical behavior of ultralight nickel metamaterial, P Rajak and A Nakano and P Vashishta and R Kalia, APPLIED PHYSICS LETTERS, 118, 081902 (2021). (DOI: 10.1063/5.0031806) (abstract)
Surface-Phonon-Induced Rotational Dissipation for Nanoscale Solid-State Gears, HH Lin and A Croy and R Gutierrez and G Cuniberti, PHYSICAL REVIEW APPLIED, 15, 024053 (2021). (DOI: 10.1103/PhysRevApplied.15.024053) (abstract)
Role of Molecular Architecture on Ion Transport in Ethylene oxide-Based Polymer Electrolytes, CT Deng and MA Webb and P Bennington and D Sharon and PF Nealey and SN Patel and JJ de Pablo, MACROMOLECULES, 54, 2266-2276 (2021). (DOI: 10.1021/acs.macromol.0c02424) (abstract)
Predicted Reaction Mechanisms, Product Speciation, Kinetics, and Detonation Properties of the Insensitive Explosive 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105), BW Hamilton and BA Steele and MN Sakano and MP Kroonblawd and IFW Kuo and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 1766-1777 (2021). (DOI: 10.1021/acs.jpca.0c10946) (abstract)
Ion Dissociation Dynamics in an Aqueous Premelting Layer, SP Niblett and DT Limmer, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 2174-2181 (2021). (DOI: 10.1021/acs.jpcb.0c11286) (abstract)
Synergistic strengthening mechanisms of rhenium in nickel-based single crystal superalloys, EL Yue and T Yu and YJ Wang and CY Wang, INTERMETALLICS, 132, 107133 (2021). (DOI: 10.1016/j.intermet.2021.107133) (abstract)
Orientation-dependent plastic deformation mechanisms and competition with stress-induced phase transformation in microscale NiTi, WS Choi and EL Pang and WS Ko and H Jun and HJ Bong and C Kirchlechner and D Raabe and PP Choi, ACTA MATERIALIA, 208, 116731 (2021). (DOI: 10.1016/j.actamat.2021.116731) (abstract)
Study on subsurface damage mechanism of gallium nitride in nano- grinding, CY Zhang and ZG Dong and S Yuan and XG Guo and RK Kang and DM Guo, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 128, 105760 (2021). (DOI: 10.1016/j.mssp.2021.105760) (abstract)
Development of ReaxFF Reactive Force Field for Aqueous Iron-Sulfur Clusters with Applications to Stability and Reactivity in Water, E Moerman and D Furman and DJ Wales, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 1204-1214 (2021). (DOI: 10.1021/acs.jcim.0c01292) (abstract)
An exact inversion method for extracting orientation ordering by small- angle scattering, GR Huang and JM Carrillo and YY Wang and C Do and L Porcar and B Sumpter and WR Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4120-4132 (2021). (DOI: 10.1039/d0cp05886f) (abstract)
Combining simulations and experiments for the molecular engineering of multifunctional collagen mimetic peptide-based materials, AM Hilderbrand and PA Taylor and F Stanzione and M LaRue and C Guo and A Jayaraman and AM Kloxin, SOFT MATTER, 17, 1985-1998 (2021). (DOI: 10.1039/d0sm01562h) (abstract)
Evolution of shear zones in granular packings under pressure, M Madani and M Maleki and J Torok and MR Shaebani, SOFT MATTER, 17, 1814-1820 (2021). (DOI: 10.1039/d0sm01768j) (abstract)
Photo-induced bond breaking during phase separation kinetics of block copolymer melts: a dissipative particle dynamics study, AK Singh and A Chauhan and S Puri and A Singh, SOFT MATTER, 17, 1802-1813 (2021). (DOI: 10.1039/d0sm01664k) (abstract)
Reactive molecular dynamics simulations of hydration shells surrounding spherical TiO2 nanoparticles: implications for proton-transfer reactions, FA Soria and C Di Valentin, NANOSCALE, 13, 4151-4166 (2021). (DOI: 10.1039/d0nr07503e) (abstract)
Wall friction should be decoupled from fluid viscosity for the prediction of nanoscale flow, RF Zhou and CZ Sun and BF Bai, JOURNAL OF CHEMICAL PHYSICS, 154, 074709 (2021). (DOI: 10.1063/5.0039228) (abstract)
Coarse-grained simulation of PEGylated and tethered protein devices at all experimentally accessible surface residues on beta-lactamase for stability analysis and comparison, AK Smith and M Soltani and JW Wilkerson and BD Timmerman and EL Zhao and BC Bundy and TA Knotts, JOURNAL OF CHEMICAL PHYSICS, 154, 075102 (2021). (DOI: 10.1063/5.0032019) (abstract)
Uncertainty estimation for molecular dynamics and sampling, G Imbalzano and YB Zhuang and V Kapil and K Rossi and EA Engel and F Grasselli and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 154, 074102 (2021). (DOI: 10.1063/5.0036522) (abstract)
Texture evolution in nanocrystalline Ta under shock compression, SC Hu and JW Huang and ZD Feng and YY Zhang and ZY Zhong and Y Cai and SN Luo, JOURNAL OF APPLIED PHYSICS, 129, 075902 (2021). (DOI: 10.1063/5.0033153) (abstract)
Thermal conductivity of ThO2: Effect of point defect disorder, WR Deskins and A Hamed and T Kumagai and CA Dennett and J Peng and M Khafizov and D Hurley and A El-Azab, JOURNAL OF APPLIED PHYSICS, 129, 075102 (2021). (DOI: 10.1063/5.0038117) (abstract)
Mechanism of stacking fault annihilation in 3C-SiC epitaxially grown on Si(001) by molecular dynamics simulations, A Sarikov and A Marzegalli and L Barbisan and M Zimbone and C Bongiorno and M Mauceri and D Crippa and FL Via and L Miglio, CRYSTENGCOMM, 23, 1566-1571 (2021). (DOI: 10.1039/d0ce01613f) (abstract)
Creation of discrete active site domains via mesoporous silica poly(styrene) composite materials for incompatible acid-base cascade reactions, JW Cleveland and DR Kumar and J Cho and SS Jang and CW Jones, CATALYSIS SCIENCE & TECHNOLOGY, 11, 1311-1322 (2021). (DOI: 10.1039/d0cy01988g) (abstract)
n-decane diffusion in carbon nanotubes with vibration, ZL Chen and XH Dong and ZX Chen, JOURNAL OF CHEMICAL PHYSICS, 154, 074505 (2021). (DOI: 10.1063/5.0038869) (abstract)
Effects of interaction strength of associating groups on linear and star polymer dynamics, M Senanayake and D Perahia and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 154, 074903 (2021). (DOI: 10.1063/5.0038097) (abstract)
Effects of linker flexibility on phase behavior and structure of linked colloidal gels, MP Howard and ZM Sherman and AN Sreenivasan and SA Valenzuela and EV Anslyn and DJ Milliron and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 154, 074901 (2021). (DOI: 10.1063/5.0038672) (abstract)
Multiscale simulations of the electronic structure of III-nitride quantum wells with varied indium content: Connecting atomistic and continuum-based models, D Chaudhuri and M O'Donovan and T Streckenbach and O Marquardt and P Farrell and SK Patra and T Koprucki and S Schulz, JOURNAL OF APPLIED PHYSICS, 129, 073104 (2021). (DOI: 10.1063/5.0031514) (abstract)
MD simulation study on defect evolution and doping efficiency of p-type doping of 3C-SiC by Al ion implantation with subsequent annealing, JT Wu and ZW Xu and L Liu and A Hartmaier and M Rommel and K Nordlund and T Wang and R Janisch and JL Zhao, JOURNAL OF MATERIALS CHEMISTRY C, 9 (2021). (DOI: 10.1039/d0tc05374k) (abstract)
Effect of hydrophobically modified PEO polymers (PEO-dodecyl) on oil/water microemulsion properties: in vitro and in silico investigations, M Khatouri and R Ahfir and M Lemaalam and S El Khaoui and A Derouiche and M Filali, RSC ADVANCES, 11, 7059-7069 (2021). (DOI: 10.1039/d0ra09804c) (abstract)
On the structural changes and glass transition temperature relationship during the formation of Re-W metallic glasses, H Haouas and A Khmich and A Samiri and L El Atouani and K Sbiaai and A Hasnaoui, JOURNAL OF NON-CRYSTALLINE SOLIDS, 557, 120571 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120571) (abstract)
Highly efficient water desalination through hourglass shaped carbon nanopores, VP Kurupath and SK Kannam and R Hartkamp and SP Sathian, DESALINATION, 505, 114978 (2021). (DOI: 10.1016/j.desal.2021.114978) (abstract)
Comprehensive study of vacancy frank loop unfaulting: atomistic simulations and predictive model, C Chen and J Zhang and J Song, ACTA MATERIALIA, 208, 116745 (2021). (DOI: 10.1016/j.actamat.2021.116745) (abstract)
Large-scale preparation of thermal anisotropic macroscopic layered metallic materials by a mechanical rolling method, XQ Wang and M An and JH Zou and WG Ma and X Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 171, 121059 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121059) (abstract)
Mechanical properties of 2D blue phosphorus and temperature effect, Y Sun and LY Wang and CY Wang and C Tang, NANOTECHNOLOGY, 32, 085702 (2021). (DOI: 10.1088/1361-6528/abc98f) (abstract)
Mechanical properties of graphene-reinforced aluminium composite with modified substrate surface: a molecular dynamics study, J Liu and YY Zhang and HN Zhang and J Yang, NANOTECHNOLOGY, 32, 085712 (2021). (DOI: 10.1088/1361-6528/abc712) (abstract)
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Exploring the transfer of plasticity across Laves phase interfaces in a dual phase magnesium alloy, J Guenole and M Zubair and S Roy and ZC Xie and M Lipinska-Chwalek and S Sandlobes-Haut and S Korte-Kerzel, MATERIALS & DESIGN, 202, 109572 (2021). (DOI: 10.1016/j.matdes.2021.109572) (abstract)
Influence of Nanoparticles on the Evaporation of a Nanodroplet from Solid Substrates: An Experimental and Molecular Dynamics Investigation, VA Kumar and V Sajith and SP Sathian, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 615, 126227 (2021). (DOI: 10.1016/j.colsurfa.2021.126227) (abstract)
Interfacial Electron Transfer and Ion Solvation in the Solid Electrolyte Interphase, J Kim and BM Savoie and TF Miller, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 4614-4622 (2021). (DOI: 10.1021/acs.jpcc.0c11194) (abstract)
Molecular dynamics simulation of the formation of methane hydrates in the presence of KHIs, LW Cheng and JL Cui and Z Li and B Liu and S Ban and GJ Chen, CHEMICAL ENGINEERING SCIENCE, 236, 116508 (2021). (DOI: 10.1016/j.ces.2021.116508) (abstract)
Atomistic study on helium-to-vacancy ratio of neutron irradiation induced helium bubbles during nucleation and growth in alpha-Fe, JY Shi and LL Li and L Peng and F Gao and JJ Huang, NUCLEAR MATERIALS AND ENERGY, 26, 100940 (2021). (DOI: 10.1016/j.nme.2021.100940) (abstract)
Thermal conductivity of cement paste: Influence of macro-porosity, PK Sarkar and N Mitra, CEMENT AND CONCRETE RESEARCH, 143, 106385 (2021). (DOI: 10.1016/j.cemconres.2021.106385) (abstract)
Role of Group V Atoms during GaAs Nanowire Growth Revealed by Molecular Dynamics Simulations: Implications in the Formation of Sharp Interfaces, DS Oliveira and MA Cotta, ACS APPLIED NANO MATERIALS, 4, 2903-2909 (2021). (DOI: 10.1021/acsanm.1c00057) (abstract)
Three-dimensional atomic scale characterization of {11(2)over-bar2} twin boundaries in titanium, SJ Wang and K Dang and RJ McCabe and L Capolungo and CN Tome, ACTA MATERIALIA, 208, 116707 (2021). (DOI: 10.1016/j.actamat.2021.116707) (abstract)
Strain-sensitive topological evolution of twin interfaces, ASK Mohammed and H Sehitoglu, ACTA MATERIALIA, 208, 116716 (2021). (DOI: 10.1016/j.actamat.2021.116716) (abstract)
Subsurface structural change of silica upon nanoscale physical contact: Chemical plasticity beyond topographic elasticity, HT He and Z Chen and YT Lin and SH Hahn and JX Yu and ACT van Duin and TD Gokus and SV Rotkin and SH Kim, ACTA MATERIALIA, 208, 116694 (2021). (DOI: 10.1016/j.actamat.2021.116694) (abstract)
Effects of Doped N, B, P, and S Atoms on Graphene toward Oxygen Evolution Reactions, A Priyadarsini and BS Mallik, ACS OMEGA, 6, 5368-5378 (2021). (DOI: 10.1021/acsomega.0c05538) (abstract)
The initial reaction mechanism and thermal sensitivity of a fluoropolymer-containing energetic molecular system: the coupling effect of interfacial interactions and free radical reactions, W Qian, CRYSTENGCOMM, 23, 3006-3014 (2021). (DOI: 10.1039/d0ce01681k) (abstract)
Molecular dynamics simulation of the thermal properties of the Cu-water nanofluid on a roughed Platinum surface: Simulation of phase transition in nanofluids, NH Abu-Hamdeh and E Almatrafi and M Hekmatifar and D Toghraie and A Golmohammadzadeh, JOURNAL OF MOLECULAR LIQUIDS, 327, 114832 (2021). (DOI: 10.1016/j.molliq.2020.114832) (abstract)
Does uranyl-TBP complex formation happen at the aqueous-organic interface? Revelation by molecular dynamics simulations, P Sahu and AK Deb and SM Ali and KT Shenoy, JOURNAL OF MOLECULAR LIQUIDS, 330, 115621 (2021). (DOI: 10.1016/j.molliq.2021.115621) (abstract)
High-Throughput Computations of Cross-Plane Thermal Conductivity in Multilayer Stanene, Y Hong and D Han and B Hou and XY Wang and JC Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 171, 121073 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121073) (abstract)
Atomic mechanism of the distribution and diffusion of lithium in a cracked Si anode, CY Wang and C Zhang and QL Xue and CL Li and JQ Miao and PF Ren and LJ Yang and ZL Yang, SCRIPTA MATERIALIA, 197, 113807 (2021). (DOI: 10.1016/j.scriptamat.2021.113807) (abstract)
Nanoindentation into FeCoNiCrCu high-entropy alloy: an atomistic study, AR Mu and Y Han and XJ Song and YH Dong and YC Hong and GS Zhang and R Hua, MATERIALS SCIENCE AND TECHNOLOGY, 37, 202-209 (2021). (DOI: 10.1080/02670836.2021.1885095) (abstract)
Loading Direction-Dependent Mechanical Properties of Columnar Polycrystal: A Molecular Dynamics Study, H Zhu and J Chen and HQ Chen and L Fang and K Sun, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 30, 1970-1980 (2021). (DOI: 10.1007/s11665-021-05480-2) (abstract)
Insight Into the Strengthening Mechanism of the Al-Induced Cross-Linked Calcium Aluminosilicate Hydrate Gel: A Molecular Dynamics Study, GZ Zhang and Y Li and J Yang and QJ Ding and DS Sun, FRONTIERS IN MATERIALS, 7, 611568 (2021). (DOI: 10.3389/fmats.2020.611568) (abstract)
Carbon fiber synthesis from pitch: Insights from ReaxFF based molecular dynamics simulations, CY Jian and JJ Adams and JC Grossman and N Ferralis, CARBON, 176, 569-579 (2021). (DOI: 10.1016/j.carbon.2021.01.151) (abstract)
The initial wet oxidation process on Fe -Cr alloy surface: Insights from ReaxFF molecular dynamic simulations, XL Jiang and YJ Hu and L Ling and XL Wang, APPLIED SURFACE SCIENCE, 548, 149159 (2021). (DOI: 10.1016/j.apsusc.2021.149159) (abstract)
Molecular Mechanisms of Superelasticity and Ferroelasticity in Organic Semiconductor Crystals, H Sun and SK Park and Y Diao and EP Kvam and K Zhao, CHEMISTRY OF MATERIALS, 33, 1883-1892 (2021). (DOI: 10.1021/acs.chemmater.1c00080) (abstract)
Gas Adsorption Enhancement in Partially Amorphized Metal- Organic Frameworks, SA Mohamed and J Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 4509-4518 (2021). (DOI: 10.1021/acs.jpcc.0c10106) (abstract)
Impact induced metallurgical and mechanical interlocking in metals, CD Reddy and ZQ Zhang and S Msolli and J Guo and N Sridhar, COMPUTATIONAL MATERIALS SCIENCE, 192, 110363 (2021). (DOI: 10.1016/j.commatsci.2021.110363) (abstract)
A theoretical insight into the fracture behavior of the edge-cracked polycrystalline BC3 nanosheets, A Dadrasi and S Fooladpanjeh and A Albooyeh and A Salmankhani and AH Mashhadzadeh and MR Saeb, COMPUTATIONAL MATERIALS SCIENCE, 192, 110345 (2021). (DOI: 10.1016/j.commatsci.2021.110345) (abstract)
Creation and evolution of roughness on silica under unlubricated wear, S Pham-Ba and JF Molinari, WEAR, 472, 203648 (2021). (DOI: 10.1016/j.wear.2021.203648) (abstract)
Pressure-induced amorphization of noble gas clathrate hydrates, PHBB Carvalho and A Mace and O Andersson and CA Tulk and J Molaison and AP Lyubartsev and IM Nangoi and AA Leitao and U Haussermann, PHYSICAL REVIEW B, 103, 064205 (2021). (DOI: 10.1103/PhysRevB.103.064205) (abstract)
Frictional Granular Matter: Protocol Dependence of Mechanical Properties, A Lemaitre and C Mondal and I Procaccia and S Roy and YQ Wang and J Zhang, PHYSICAL REVIEW LETTERS, 126, 075501 (2021). (DOI: 10.1103/PhysRevLett.126.075501) (abstract)
Synergistic lubrication effect of Al2O3 and MoS2 nanoparticles confined between iron surfaces: a molecular dynamics study, JQ He and JL Sun and YA Meng and Y Pei and P Wu, JOURNAL OF MATERIALS SCIENCE, 56, 9227-9241 (2021). (DOI: 10.1007/s10853-021-05889-z) (abstract)
Stress correlations in frictional granular media, A Lemaitre and C Mondal and I Procaccia and S Roy, PHYSICAL REVIEW B, 103, 054110 (2021). (DOI: 10.1103/PhysRevB.103.054110) (abstract)
Reentrant liquid condensate phase of proteins is stabilized by hydrophobic and non-ionic interactions, G Krainer and TJ Welsh and JA Joseph and JR Espinosa and S Wittmann and E de Csillery and A Sridhar and Z Toprakcioglu and G Gudiskyte and MA Czekalska and WE Arter and J Guillen-Boixet and TM Franzmann and S Qamar and P St George-Hyslop and AA Hyman and R Collepardo-Guevara and S Alberti and TPJ Knowles, NATURE COMMUNICATIONS, 12, 1085 (2021). (DOI: 10.1038/s41467-021-21181-9) (abstract)
Stability and folding pathways of tetra-nucleosome from six-dimensional free energy surface, XQ Ding and XC Lin and B Zhang, NATURE COMMUNICATIONS, 12, 1091 (2021). (DOI: 10.1038/s41467-021-21377-z) (abstract)
Universal nature of the saddle states of structural excitations in metallic glasses, J Ding and L Li and N Wang and L Tian and M Asta and RO Ritchie and T Egami, MATERIALS TODAY PHYSICS, 17, 100359 (2021). (DOI: 10.1016/j.mtphys.2021.100359) (abstract)
Effects of Gas Adsorption and Surface Conditions on Interfacial Nanobubbles, TH Yen and CH Lin and YL Chen, LANGMUIR, 37, 2759-2770 (2021). (DOI: 10.1021/acs.langmuir.0c03511) (abstract)
Modeling Charge Redistribution at Magnetite Interfaces in Empirical Force Fields, M Konuk and K Sellschopp and GB Vonbun-Feldbauer and RH Meissner, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 4794-4805 (2021). (DOI: 10.1021/acs.jpcc.0c10338) (abstract)
Comparing the Ion-Conducting Polymers with Sulfonate and Ether Moieties as Cathode Binders for High-Power Lithium-Ion Batteries, CH Tsao and TK Yang and KY Chen and CE Fang and M Ueda and FH Richter and J Janek and CC Chiu and PL Kuo, ACS APPLIED MATERIALS & INTERFACES, 13, 9846-9855 (2021). (DOI: 10.1021/acsami.0c20657) (abstract)
Compressive and Tensile Deformations Alter ATP Hydrolysis and Phosphate Release Rates in Actin Filaments, S Mani and HH Katkar and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 1900-1913 (2021). (DOI: 10.1021/acs.jctc.0c01186) (abstract)
CuO-containing oil-based nanofluids for concentrating solar power: An experimental and computational integrated insight, E Torres and I Carrillo-Berdugo and D Zorrilla and J Sanchez-Marquez and J Navas, JOURNAL OF MOLECULAR LIQUIDS, 325, 114643 (2021). (DOI: 10.1016/j.molliq.2020.114643) (abstract)
Investigation of dynamical behavior of 3LPT protein - water molecules interactions in atomic structures using molecular dynamics simulation, M Ibrahim and T Saeed and M Hekmatifar and R Sabetvand and YM Chu and D Toghraie, JOURNAL OF MOLECULAR LIQUIDS, 329, 115615 (2021). (DOI: 10.1016/j.molliq.2021.115615) (abstract)
Impact of pressure on structure and properties of hot-compressed Na2O-Al2O3-SiO2 glass by molecular dynamics simulations, BH Deng and A Tandia and Y Shi, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 2530-2538 (2021). (DOI: 10.1111/jace.17714) (abstract)
Atomic-scale mechanisms of densification in cold-compressed borosilicate glasses, KH Lee and YJ Yang and LF Ding and B Ziebarth and MJ Davis and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 2506-2520 (2021). (DOI: 10.1111/jace.17681) (abstract)
Molecular dynamics insight into the evolution of AlH3 nanoparticles in the thermal decomposition of insensitive energetic materials, Y Zhao and FQ Zhao and SY Xu and XH Ju, JOURNAL OF MATERIALS SCIENCE, 56, 9209-9226 (2021). (DOI: 10.1007/s10853-021-05819-z) (abstract)
Atomic-Level Material Removal Mechanisms of Si(110) Chemical Mechanical Polishing: Insights from ReaxFF Reactive Molecular Dynamics Simulations, M Wang and FL Duan, LANGMUIR, 37, 2161-2169 (2021). (DOI: 10.1021/acs.langmuir.0c03416) (abstract)
Collective Solvation and Transport at Tetrahydrofuran-Silica Interfaces for Separation of Aromatic Compounds: Insight from Molecular Dynamics Simulations, F Liang and J Ding and SL Liu, LANGMUIR, 37, 2091-2103 (2021). (DOI: 10.1021/acs.langmuir.0c03077) (abstract)
Hydrogen enhanced cracking via dynamic formation of grain boundary inside aluminium crystal, DG Xie and L Wan and ZW Shan, CORROSION SCIENCE, 183, 109307 (2021). (DOI: 10.1016/j.corsci.2021.109307) (abstract)
Fracture Behavior Transition in (001) Cracked Metal Nanoplates Induced by the Surface Effect, H Kim and DT Ho and SY Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 4277-4283 (2021). (DOI: 10.1021/acs.jpcc.0c11302) (abstract)
The Role of Speed in Atomic Scale Wear, S Raghuraman and P Boonpuek and KH King and ZJ Ye and JR Felts, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 4139-4145 (2021). (DOI: 10.1021/acs.jpcc.0c09191) (abstract)
Ultrahigh coulombic efficiency electrolyte enables Li||SPAN batteries with superior cycling performance, H Liu and J Holoubek and H Zhou and A Chen and N Chang and Z Wu and S Yu and Q Yan and X Xing and Y Li and TA Pascal and P Liu, MATERIALS TODAY, 42, 17-28 (2021). (DOI: 10.1016/j.mattod.2020.09.035) (abstract)
Atomistic analyses of HCP-FCC transformation and reorientation of Ti in Al-Ti multilayers, SK Maurya and JF Nie and A Alankar, COMPUTATIONAL MATERIALS SCIENCE, 192, 110329 (2021). (DOI: 10.1016/j.commatsci.2021.110329) (abstract)
Chemical fluctuation enabling strength-plasticity synergy in metastable single-phase high entropy alloy film with gigapascal yield strength, JY Zhang and QF He and J Li and Y Yang, INTERNATIONAL JOURNAL OF PLASTICITY, 139, 102951 (2021). (DOI: 10.1016/j.ijplas.2021.102951) (abstract)
High-throughput computing for screening the potential alloying elements of a 7xxx aluminum alloy for increasing the alloy resistance to stress corrosion cracking, YC Ji and CF Dong and L Chen and K Xiao and XG Li, CORROSION SCIENCE, 183, 109304 (2021). (DOI: 10.1016/j.corsci.2021.109304) (abstract)
Molecular Dynamics Studies in Nanojoining: Self-Propagating Reaction in Ni/Al Nanocomposites, O Politano and AS Rogachev and F Baras, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 30, 3160-3166 (2021). (DOI: 10.1007/s11665-021-05520-x) (abstract)
Experimental and molecular dynamics studies of phase transformations during cryogenic thermal cycling in complex TiNi-based crystalline/amorphous alloys, J Jiang and WS Ko and SH Joo and DX Wei and T Wada and H Kato and DV Louzguine-Luzgin, JOURNAL OF ALLOYS AND COMPOUNDS, 854, 155379 (2021). (DOI: 10.1016/j.jallcom.2020.155379) (abstract)
Adsorption of Evans blue and Congo red on carbon nanotubes and its influence on the fracture parameters of defective and functionalized carbon nanotubes studied using computational methods, A Jagusiak and J Goclon and T Panczyk, APPLIED SURFACE SCIENCE, 539, 148236 (2021). (DOI: 10.1016/j.apsusc.2020.148236) (abstract)
Heat transfer in strained twin graphene: A non-equilibrium molecular dynamics simulation, F Rezaee and F Yousefi and F Khoeini, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 564, 125542 (2021). (DOI: 10.1016/j.physa.2020.125542) (abstract)
Effects of surface texturing on nanotribological properties and subsurface damage of monocrystalline GaN subjected to scratching investigated using molecular dynamics simulation, J Guo and JJ Chen and YZ Lin and ZM Liu and YQ Wang, APPLIED SURFACE SCIENCE, 539, 148277 (2021). (DOI: 10.1016/j.apsusc.2020.148277) (abstract)
Mechanisms of molecular emission from phenylalanine monolayer deposited on free-standing graphene bombarded by C < sub > 60 projectiles, M Golunski and S Hrabar and Z Postawa, APPLIED SURFACE SCIENCE, 539, 148259 (2021). (DOI: 10.1016/j.apsusc.2020.148259) (abstract)
Molecular dynamics simulations of the colloidal interaction between smectite clay nanoparticles in liquid water, XY Shen and IC Bourg, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 584, 610-621 (2021). (DOI: 10.1016/j.jcis.2020.10.029) (abstract)
Effects of minor alloying on the mechanical properties of Al based metallic glasses, V Jambur and C Tangpatjaroen and J Xi and J Tarnsangpradit and M Gao and H Sheng and JH Perepezko and I Szlufarska, JOURNAL OF ALLOYS AND COMPOUNDS, 854, 157266 (2021). (DOI: 10.1016/j.jallcom.2020.157266) (abstract)
CO2-regulated octane flow in calcite nanopores from molecular perspectives, W Zhang and QH Feng and S Wang and XD Xing and ZH Jin, FUEL, 286, 119299 (2021). (DOI: 10.1016/j.fuel.2020.119299) (abstract)
Molecular simulation of adsorption and diffusion of CH4 and H2O in flexible metal-organic framework ZIF-8, ZY Wang and YX Zhang and SJ Chen and Y Fu and XJ Li and JL Pei, FUEL, 286, 119342 (2021). (DOI: 10.1016/j.fuel.2020.119342) (abstract)
Solid-state facilitated transport membrane for CO/N-2 separation based on PHMEP-co-PAA comb-like copolymer: Experimental and molecular simulation study, NU Kim and JH Kim and BR Park and KC Kim and JH Kim, JOURNAL OF MEMBRANE SCIENCE, 620, 118939 (2021). (DOI: 10.1016/j.memsci.2020.118939) (abstract)
Employing molecular dynamics to shed light on the microstructural origins of the Taylor-Quinney coefficient, R Kositski and D Mordehai, ACTA MATERIALIA, 205, 116511 (2021). (DOI: 10.1016/j.actamat.2020.116511) (abstract)
Spectrum of embrittling potencies and relation to properties of symmetric-tilt grain boundaries, D Aksoy and R Dingreville and DE Spearot, ACTA MATERIALIA, 205, 116527 (2021). (DOI: 10.1016/j.actamat.2020.116527) (abstract)
The new insight into the lithium migration mechanism of LiFePO4 by atomic simulation method, KS Dai and FP Gu and QY Wang and M Shui, IONICS, 27, 1477-1490 (2021). (DOI: 10.1007/s11581-021-03940-2) (abstract)
Role of phonon softening induced by anisotropic fluctuations in the enhanced mobility at free glassy surfaces, YQ Zhai and P Luo and Y Zhang, PHYSICAL REVIEW B, 103, 085424 (2021). (DOI: 10.1103/PhysRevB.103.085424) (abstract)
Extraction of PFOA from dilute wastewater using ionic liquids that are dissolved in N-octanol, KH Zhang and D Kujawski and C Spurrell and D Wang and JC Yan and JC Crittenden, JOURNAL OF HAZARDOUS MATERIALS, 404, 124091 (2021). (DOI: 10.1016/j.jhazmat.2020.124091) (abstract)
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Artificial intelligence for accelerating time integrations inmultiscale modeling, CN Han and P Zhang and D Bluestein and GJ Cong and YF Deng, JOURNAL OF COMPUTATIONAL PHYSICS, 427, 110053 (2021). (DOI: 10.1016/j.jcp.2020.110053) (abstract)
Coarse-Grained Simulation of Mechanical Properties of Single Microtubules With Micrometer Length, JY Zha and YW Zhang and KL Xia and F Grater and F Xia, FRONTIERS IN MOLECULAR BIOSCIENCES, 7, 632122 (2021). (DOI: 10.3389/fmolb.2020.632122) (abstract)
Hardening Ni3Al via complex stacking faults and twinning boundary, ZW Zhang and Q Fu and J Wang and P Xiao and FJ Ke and CS Lu, COMPUTATIONAL MATERIALS SCIENCE, 188, 110201 (2021). (DOI: 10.1016/j.commatsci.2020.110201) (abstract)
Nanofriction behaviors between silicon-doped diamond-like carbon films under different testing conditions, ZY Yin and YF Yu and H Chen and JH Li and LC Bai, COMPUTATIONAL MATERIALS SCIENCE, 188, 110182 (2021). (DOI: 10.1016/j.commatsci.2020.110182) (abstract)
Characterization of metakaolinite micro-mechanical behaviors using MD simulation, W Yang and XY Liu and RP Chen and X Kang and A Lushnikova, COMPUTATIONAL MATERIALS SCIENCE, 188, 110249 (2021). (DOI: 10.1016/j.commatsci.2020.110249) (abstract)
Shock responses of nanoporous copper with helium doping by molecular dynamics simulations, XX Wang and AM He and Y Yang and P Wang and JG Wang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110190 (2021). (DOI: 10.1016/j.commatsci.2020.110190) (abstract)
Size-selective, rapid dynamics of large, hetero-epitaxial islands on fcc (001) surfaces, OU Uche and HG Le and LB Brunner, COMPUTATIONAL MATERIALS SCIENCE, 188, 110225 (2021). (DOI: 10.1016/j.commatsci.2020.110225) (abstract)
Machine learning potentials for tobermorite minerals, K Kobayashi and H Nakamura and A Yamaguchi and M Itakura and M Machida and M Okumura, COMPUTATIONAL MATERIALS SCIENCE, 188, 110173 (2021). (DOI: 10.1016/j.commatsci.2020.110173) (abstract)
Nano mechanical property analysis of single crystal copper using Berkovich nano indenter and molecular dynamic simulation, JK Huang and YL Liu and XQ Yu and YQ Huang and GY Liu and ZL Huang and D Fan, COMPUTATIONAL MATERIALS SCIENCE, 188, 110237 (2021). (DOI: 10.1016/j.commatsci.2020.110237) (abstract)
Investigation of the mechanical properties and fracture mechanisms of graphene/WSe2 vertical heterostructure: A molecular dynamics study, EH Chowdhury and MH Rahman and S Fatema and MM Islam, COMPUTATIONAL MATERIALS SCIENCE, 188, 110231 (2021). (DOI: 10.1016/j.commatsci.2020.110231) (abstract)
Copper-graphene composites; developing the MEAM potential and investigating their mechanical properties, A Agrawal and R Mirzaeifar, COMPUTATIONAL MATERIALS SCIENCE, 188, 110204 (2021). (DOI: 10.1016/j.commatsci.2020.110204) (abstract)
A systematic study of interatomic potentials for mechanical behaviours of Ti-Al alloys, QX Pei and MH Jhon and SS Quek and ZX Wu, COMPUTATIONAL MATERIALS SCIENCE, 188, 110239 (2021). (DOI: 10.1016/j.commatsci.2020.110239) (abstract)
Dislocation-induced Y segregation at basal-prismatic interfaces in Mg, ZF Huang and V Turlo and X Wang and F Chen and Q Shen and LM Zhang and IJ Beyerlein and TJ Rupert, COMPUTATIONAL MATERIALS SCIENCE, 188, 110241 (2021). (DOI: 10.1016/j.commatsci.2020.110241) (abstract)
The deformation mechanism in cold-welded gold nanowires due to dislocation emission, Y Cui and Y Toku and Y Kimura and Y Ju, COMPUTATIONAL MATERIALS SCIENCE, 188, 110214 (2021). (DOI: 10.1016/j.commatsci.2020.110214) (abstract)
Understanding the mechanical and viscoelastic properties of graphene reinforced polycarbonate nanocomposites using coarse-grained molecular dynamics simulations, J Yang and D Custer and CC Chiang and ZX Meng and XH Yao, COMPUTATIONAL MATERIALS SCIENCE, 191, 110339 (2021). (DOI: 10.1016/j.commatsci.2021.110339) (abstract)
Determination of CH4, C2H6 and CO2 adsorption in shale kerogens coupling sorption-induced swelling, XR Yu and J Li and ZX Chen and KL Wu and LY Zhang and S Yang and G Hui and M Yang, CHEMICAL ENGINEERING JOURNAL, 410, 127690 (2021). (DOI: 10.1016/j.cej.2020.127690) (abstract)
Bridging scales in disordered porous media by mapping molecular dynamics onto intermittent Brownian motion, C Bousige and P Levitz and B Coasne, NATURE COMMUNICATIONS, 12, 1043 (2021). (DOI: 10.1038/s41467-021-21252-x) (abstract)
Self-diffusion of Fe and Pt in L1(0)-Ordered FePt: Molecular Dynamics simulation, SI Konorev and R Kozubski and M Albrecht and IA Vladymyrskyi, COMPUTATIONAL MATERIALS SCIENCE, 192, 110337 (2021). (DOI: 10.1016/j.commatsci.2021.110337) (abstract)
Molecular dynamics study the structure, bonding, dynamic and mechanical properties of calcium silicate hydrate with ultra-confined water: Effects of nanopore size, J Sun and W Zhang and JG Zhang and DS Hou, CONSTRUCTION AND BUILDING MATERIALS, 280, 122477 (2021). (DOI: 10.1016/j.conbuildmat.2021.122477) (abstract)
Toward revealing full atomic picture of nanoindentation deformation mechanisms in Li2O-2SiO(2) glass-ceramics, BH Deng and J Luo and JT Harris and CM Smith and TM Wilkinson, ACTA MATERIALIA, 208, 116715 (2021). (DOI: 10.1016/j.actamat.2021.116715) (abstract)
DEM analysis on the stress wave response of spherical particle assemblies under triaxial compression, Y Li and M Otsubo and R Kuwano, COMPUTERS AND GEOTECHNICS, 133, 104043 (2021). (DOI: 10.1016/j.compgeo.2021.104043) (abstract)
Structural property-induced different phonon-twin-boundary scattering in diamond, HC Dong and SC Yu and ZH Feng and B Wen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3874-3882 (2021). (DOI: 10.1039/d0cp06466a) (abstract)
Thermal conductivity of benzothieno-benzothiophene derivatives at the nanoscale, MN Gueye and A Vercouter and R Jouclas and D Guerin and V Lemaur and G Schweicher and S Lenfant and A Antidormi and Y Geerts and C Melis and JM Cornil and D Vuillaume, NANOSCALE, 13, 3800-3807 (2021). (DOI: 10.1039/d0nr08619c) (abstract)
The role of grain boundary character in solute segregation and thermal stability of nanocrystalline Pt-Au, CM Barr and SM Foiles and M Alkayyali and Y Mahmood and PM Price and DP Adams and BL Boyce and F Abdeljawad and K Hattar, NANOSCALE, 13, 3552-3563 (2021). (DOI: 10.1039/d0nr07180c) (abstract)
On the role of hydrogen-bond exchanges in the spectral diffusion of water, ZA Piskulich and D Laage and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 154, 064501 (2021). (DOI: 10.1063/5.0041270) (abstract)
Reactivity of Ni-Al nanocomposites prepared by mechanical activation: A molecular dynamics study, A Fourmont and O Politano and S Le Gallet and C Desgranges and F Baras, JOURNAL OF APPLIED PHYSICS, 129, 065301 (2021). (DOI: 10.1063/5.0037397) (abstract)
Manipulation of solute partitioning mechanisms for nanocrystalline stability, XY Zhou and A Gupta and GJ Tucker and GB Thompson, ACTA MATERIALIA, 208, 116662 (2021). (DOI: 10.1016/j.actamat.2021.116662) (abstract)
Atomistic molecular dynamic simulations of the thermal transport across h-BN/cellulose nanocrystal interface, MY Li and JH Liu and WJ Yu and Y Zhang and HM Zhou, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 171, 121043 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121043) (abstract)
Grain boundary migration and deformation mechanism influenced by heterogeneous precipitate, FS Tan and F Li and QH Fang and J Li and H Feng, JOURNAL OF MATERIALS SCIENCE, 56, 9458-9469 (2021). (DOI: 10.1007/s10853-021-05843-z) (abstract)
On the yielding and densification of nanoporous Au nanopillars in molecular dynamics simulations, S Mathesan and D Mordehai, COMPUTATIONAL MATERIALS SCIENCE, 191, 110307 (2021). (DOI: 10.1016/j.commatsci.2021.110307) (abstract)
Effects of coating layers on the thermal transport in carbon nanotubes- based van der Waals heterostructures, PH Ying and J Zhang and Y Du and Z Zhong, CARBON, 176, 446-457 (2021). (DOI: 10.1016/j.carbon.2021.01.146) (abstract)
Effect of chain-penetration on ring shape for mixtures of rings and linear polymers, K Hagita and T Murashima, POLYMER, 218, 123493 (2021). (DOI: 10.1016/j.polymer.2021.123493) (abstract)
Molecular Dynamics Simulations of Ion-Containing Polymers Using Generic Coarse-Grained Models, KH Shen and MD Fan and LM Hall, MACROMOLECULES, 54, 2031-2052 (2021). (DOI: 10.1021/acs.macromol.0c02557) (abstract)
An analogous ellipse equation for describing the coupling relationship of friction and adhesion between a probe tip and graphene, AP Hua and ZH Li and ZY Zhang and HR Wu and N Wei and JH Zhao, MECHANICS OF MATERIALS, 156, 103791 (2021). (DOI: 10.1016/j.mechmat.2021.103791) (abstract)
Atomistic simulation of chemical short-range order in HfNbTaZr high entropy alloy based on a newly-developed interatomic potential, XS Huang and LH Liu and XB Duan and WB Liao and JJ Huang and HB Sun and CY Yu, MATERIALS & DESIGN, 202, 109560 (2021). (DOI: 10.1016/j.matdes.2021.109560) (abstract)
Island formation and the heterogeneous nucleation of aluminum, MR O'Masta and EC Clough and JH Martin, COMPUTATIONAL MATERIALS SCIENCE, 192, 110317 (2021). (DOI: 10.1016/j.commatsci.2021.110317) (abstract)
Mechanical properties of colloidal calcium-silicate-hydrate gel with different gel-pore ionic solutions: A mesoscale study, YL Yaphary and F Sanchez and D Lau and CS Poon, MICROPOROUS AND MESOPOROUS MATERIALS, 316, 110944 (2021). (DOI: 10.1016/j.micromeso.2021.110944) (abstract)
Phase transformation and its effect on the piezopotential in a bent zinc oxide nanowire, J Zhang, NANOTECHNOLOGY, 32, 075404 (2021). (DOI: 10.1088/1361-6528/abc49f) (abstract)
Predicting glass transition of amorphous polymers by application of cheminformatics and molecular dynamics simulations, A Karuth and A Alesadi and WJ Xia and B Rasulev, POLYMER, 218, 123495 (2021). (DOI: 10.1016/j.polymer.2021.123495) (abstract)
Molecular dynamics simulation of thermal and phonon transport characteristics of nanocomposite phase change material, CY Zhao and YB Tao and YS Yu, JOURNAL OF MOLECULAR LIQUIDS, 329, 115448 (2021). (DOI: 10.1016/j.molliq.2021.115448) (abstract)
Quantitative prediction of the fracture toughness of amorphous carbon from atomic-scale simulations, SM Khosrownejad and JR Kermode and L Pastewka, PHYSICAL REVIEW MATERIALS, 5, 023602 (2021). (DOI: 10.1103/PhysRevMaterials.5.023602) (abstract)
Pressure effects on shear deformation of borosilicate glasses, KH Lee and YJ Yang and LF Ding and B Ziebarth and MJ Davis and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 3073-3086 (2021). (DOI: 10.1111/jace.17678) (abstract)
Roughness and Scaling Properties of Oxide Glass Surfaces at the Nanoscale, Z Zhang and S Ispas and W Kob, PHYSICAL REVIEW LETTERS, 126, 066101 (2021). (DOI: 10.1103/PhysRevLett.126.066101) (abstract)
Higher-Order Band Topology in Twisted Moire Superlattice, B Liu and LD Xian and HM Mu and G Zhao and Z Liu and A Rubio and ZF Wang, PHYSICAL REVIEW LETTERS, 126, 066401 (2021). (DOI: 10.1103/PhysRevLett.126.066401) (abstract)
Strengthening effect of graphene-edge dislocation interaction in graphene reinforced copper matrix composites, JD Zhu and X Liu and XH Zhou and QS Yang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110179 (2021). (DOI: 10.1016/j.commatsci.2020.110179) (abstract)
Effects of substrate bias voltage on structure and internal stress of amorphous carbon films on gamma-Fe substrate: Molecular dynamics simulation, SL Zhang and YF Zhou and W Shao and TS Hu and LX Rao and ZJ Shi and XL Xing and QX Yang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110206 (2021). (DOI: 10.1016/j.commatsci.2020.110206) (abstract)
Pseudoelasticity in twinned alpha-Fe nanowires under bending, Y Yang and SZ Li and XD Ding and J Sun, COMPUTATIONAL MATERIALS SCIENCE, 188, 110128 (2021). (DOI: 10.1016/j.commatsci.2020.110128) (abstract)
Second-nearest-neighbor modified embedded-atom method interatomic potential for V-M (M = Cu, Mo, Ti) binary systems, J Wang and BJ Lee, COMPUTATIONAL MATERIALS SCIENCE, 188, 110177 (2021). (DOI: 10.1016/j.commatsci.2020.110177) (abstract)
ClasSOMfier: A neural network for cluster analysis and detection of lattice defects, JF Troncoso, COMPUTATIONAL MATERIALS SCIENCE, 188, 110167 (2021). (DOI: 10.1016/j.commatsci.2020.110167) (abstract)
Effects of temperature and grain size on the mechanical properties of polycrystalline quartz, ZY Ma and RP Gamage and CP Zhang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110138 (2021). (DOI: 10.1016/j.commatsci.2020.110138) (abstract)
Effects of magnesium dopants on grain boundary migration in aluminum- magnesium alloys, A Kazemi and SF Yang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110130 (2021). (DOI: 10.1016/j.commatsci.2020.110130) (abstract)
Classification of atomic environments via the Gromov-Wasserstein distance, S Kawano and JK Mason, COMPUTATIONAL MATERIALS SCIENCE, 188, 110144 (2021). (DOI: 10.1016/j.commatsci.2020.110144) (abstract)
Extraction of material properties through multi-fidelity deep learning from molecular dynamics simulation, M Islam and MSH Thakur and S Mojumder and MN Hasan, COMPUTATIONAL MATERIALS SCIENCE, 188, 110187 (2021). (DOI: 10.1016/j.commatsci.2020.110187) (abstract)
Microstructural evolution in ZrCu metallic glass under neutron irradiation, YF Dong and MF Li and B Malomo and L Yang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110183 (2021). (DOI: 10.1016/j.commatsci.2020.110183) (abstract)
A molecular dynamics analysis of the effect of surface passivation on the adhesion, deformation behavior and structure stability of amorphous carbon ultrathin films, SX Wang and K Komvopoulos, MATERIALS LETTERS, 289, 129435 (2021). (DOI: 10.1016/j.matlet.2021.129435) (abstract)
Spatiotemporal mapping of mesoscopic liquid dynamics, ZQ Shen and JH Ma and JMY Carrillo and WR Chen and BG Sumpter and YY Wang, PHYSICAL REVIEW E, 103, 022609 (2021). (DOI: 10.1103/PhysRevE.103.022609) (abstract)
Mechanistic pathway of water adsorption to impact on the nonlinear elasticity of single-crystalline ZnO NWs, RJ Wang and CY Wang and YT Feng and C Tang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110155 (2021). (DOI: 10.1016/j.commatsci.2020.110155) (abstract)
On the significance of model design in atomistic calculations of the Peierls stress in Nb, WR Jian and SZ Xu and IJ Beyerlein, COMPUTATIONAL MATERIALS SCIENCE, 188, 110150 (2021). (DOI: 10.1016/j.commatsci.2020.110150) (abstract)
Cu nanoprecipitate morphologies and interfacial energy densities in bcc Fe from density functional theory (DFT), AM Garrett and CP Race, COMPUTATIONAL MATERIALS SCIENCE, 188, 110149 (2021). (DOI: 10.1016/j.commatsci.2020.110149) (abstract)
Correlation between surface topological defects and fracture mechanism of gamma-graphyne-like boron nitride nanosheets, B Bagheri and MZ Dehaghani and Z Karami and A Salmankhani and Y Rostamiyan and P Zarrintaj and AH Mashhadzadeh and MR Saeb, COMPUTATIONAL MATERIALS SCIENCE, 188, 110152 (2021). (DOI: 10.1016/j.commatsci.2020.110152) (abstract)
Phase Transitions of Oppositely Charged Colloidal Particles Driven by Alternating Current Electric Field, B Li and YL Wang and G Shi and YY Gao and XH Shi and CE Woodward and J Forsman, ACS NANO, 15, 2363-2373 (2021). (DOI: 10.1021/acsnano.0c04095) (abstract)
Establishment of the Potential of Zero Charge of Metals in Aqueous Solutions: Different Faces of Water Revealed by Ab Initio Molecular Dynamics Simulations, P Li and J Huang and YC Hu and SL Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 3972-3979 (2021). (DOI: 10.1021/acs.jpcc.0c11089) (abstract)
First-Principles Computational and Experimental Investigation of Molten-Salt Electrolytes: Implications for Li-O-2 Battery, B Radhakrishnan and JB Haskins and KB Knudsen and BD McCloskey and JW Lawson, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 3698-3705 (2021). (DOI: 10.1021/acs.jpcc.0c09755) (abstract)
Dynamic Equilibrium Model for Surface Nanobubbles in Electrochemistry, YQ Ma and ZJ Guo and QJ Chen and XR Zhang, LANGMUIR, 37, 2771-2779 (2021). (DOI: 10.1021/acs.langmuir.0c03537) (abstract)
A predictive model for self-, Maxwell-Stefan, and Fick diffusion coefficients of binary supercritical water mixtures, X Zhao and TF Luo and H Jin, JOURNAL OF MOLECULAR LIQUIDS, 324, 114735 (2021). (DOI: 10.1016/j.molliq.2020.114735) (abstract)
Thermal conductivity prediction and structure-property relationship of CaO-SiO2-Al2O3 ternary system: A combination of molecular dynamics simulations and machine learning, Z Wang and SH Huang and GH Wen and Q Liu and P Tang, JOURNAL OF MOLECULAR LIQUIDS, 324, 114697 (2021). (DOI: 10.1016/j.molliq.2020.114697) (abstract)
Solvation of potential stable cations and anions originating from the Martian regolith in select ionic liquids, S Nouranian and A Asiaee and F Rahmani and S Jiang and AM Lopez and MR Fiske and JE Edmunson and ET Fox and WF Kaukler and H Alkhateb, JOURNAL OF MOLECULAR LIQUIDS, 324, 114691 (2021). (DOI: 10.1016/j.molliq.2020.114691) (abstract)
Molecular dynamics simulation concerning nanofluid boiling phenomenon affected by the external electric field: Effects of number of nanoparticles through Pt, Fe, and Au microchannels, KG Dehkordi and A Karimipour and M Afrand and D Toghraie and AHM Isfahani, JOURNAL OF MOLECULAR LIQUIDS, 324, 114775 (2021). (DOI: 10.1016/j.molliq.2020.114775) (abstract)
Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations, G Alonso and P Gamallo and C Rincon and R Sayos, JOURNAL OF MOLECULAR LIQUIDS, 324, 114661 (2021). (DOI: 10.1016/j.molliq.2020.114661) (abstract)
Modification and Validation of the DREIDING Force Field for Molecular Liquid Simulations (DREIDING-UT), K Sasaki and T Yamashita, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 1172-1179 (2021). (DOI: 10.1021/acs.jcim.0c01169) (abstract)
Interfacial Atomistic Mechanisms of Lithium Metal Stripping and Plating in Solid-State Batteries, MH Yang and YS Liu and AM Nolan and YF Mo, ADVANCED MATERIALS, 33, 2008081 (2021). (DOI: 10.1002/adma.202008081) (abstract)
Deciphering the interactions between single arm dislocation sources and coherent twin boundary in nickel bi-crystal, V Samaee and M Dupraz and T Pardoen and H Van Swygenhoven and D Schryvers and H Idrissi, NATURE COMMUNICATIONS, 12, 962 (2021). (DOI: 10.1038/s41467-021-21296-z) (abstract)
Selective CO2 Electrochemical Reduction Enabled by a Tricomponent Copolymer Modifier on a Copper Surface, JC Wang and T Cheng and AQ Fenwick and TN Baroud and A Rosas-Hernandez and JH Ko and Q Gan and WA Goddard and RH Grubbs, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 2857-2865 (2021). (DOI: 10.1021/jacs.0c12478) (abstract)
Granular particle-shape heterogeneous mixtures discharging through a silo, AVK Reddy and S Kumar and KA Reddy, JOURNAL OF FLUID MECHANICS, 912, A22 (2021). (DOI: 10.1017/jfm.2020.1071) (abstract)
Particle clustering dynamics in dense-phase particle-fluid slurries, BD Yamashiro and I Tomac, COMPUTERS AND GEOTECHNICS, 132, 104038 (2021). (DOI: 10.1016/j.compgeo.2021.104038) (abstract)
Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model, J Ford and S Seritan and XL Zhu and MN Sakano and MM Islam and A Strachan and TJ Martinez, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 1447-1460 (2021). (DOI: 10.1021/acs.jpca.0c09168) (abstract)
Unveiling the role of hydrogen on the creep behaviors of nanograined alpha-Fe via molecular dynamics simulations, XY Zhou and JH Zhu and HH Wu and XS Yang and SZ Wang and XP Mao, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 9613-9629 (2021). (DOI: 10.1016/j.ijhydene.2020.12.115) (abstract)
Bulk Grain-Boundary Materials from Nanocrystals, Y Nagaoka and M Suda and I Yoon and N Chen and HJ Yang and YZ Liu and BA Anzures and SW Parman and ZW Wang and M Grunwald and HM Yamamoto and O Chen, CHEM, 7, 509-525 (2021). (DOI: 10.1016/j.chempr.2020.12.026) (abstract)
Bond order redefinition needed to reduce inherent noise in molecular dynamics simulations, I Syuhada and NUJ Hauwali and A Rosikhin and E Sustini and FA Noor and T Winata, SCIENTIFIC REPORTS, 11, 3674 (2021). (DOI: 10.1038/s41598-020-80217-0) (abstract)
Fick diffusion coefficients via molecular dynamics: An alternative approach in the Fourier domain, TJP dos Santos and FW Tavares and CRA Abreu, JOURNAL OF MOLECULAR LIQUIDS, 329, 115460 (2021). (DOI: 10.1016/j.molliq.2021.115460) (abstract)
DL_POLY - A performance overview analysing, understanding and exploiting available HPC technology, MF Guest and AM Elena and ABG Chalk, MOLECULAR SIMULATION, 47, 194-227 (2021). (DOI: 10.1080/08927022.2019.1603380) (abstract)
Domain decomposition of the two-temperature model in DL_POLY_4, MA Seaton and IT Todorov and SL Daraszewicz and GS Khara and DM Duffy, MOLECULAR SIMULATION, 47, 180-187 (2021). (DOI: 10.1080/08927022.2018.1511902) (abstract)
Glassy dynamics of a binary Voronoi fluid: a mode-coupling analysis, C Ruscher and S Ciarella and C Luo and LMC Janssen and J Farago and J Baschnagel, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 064001 (2021). (DOI: 10.1088/1361-648X/abc4cc) (abstract)
Evolution dynamics of voids in single crystal copper under triaxial loading condition, S Rawat and S Chaturvedi, PHILOSOPHICAL MAGAZINE, 101, 1119-1143 (2021). (DOI: 10.1080/14786435.2021.1884303) (abstract)
Mechanical properties of MoS2 nanotubes under tension: a molecular dynamics study, S Mejia-Rosales and SA Sandoval-Salazar and A Soria- Sanchez and LY Cantu-Sanchez, MOLECULAR SIMULATION, 47, 471-479 (2021). (DOI: 10.1080/08927022.2021.1880577) (abstract)
Chemical Potential Differences in the Macroscopic Limit from Fluctuations in Small Systems, V Braten and O Wilhelmsen and SK Schnell, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 840-855 (2021). (DOI: 10.1021/acs.jcim.0c01367) (abstract)
Stress-dependence of dislocation dissociation, nucleation and annihilation in elastically anisotropic Cu, TW He and YZ Ji and YM Qi and LQ Chen and ML Feng, INTERNATIONAL JOURNAL OF PLASTICITY, 138, 102927 (2021). (DOI: 10.1016/j.ijplas.2021.102927) (abstract)
Molecular dynamics study of alloying process of Cu-Au nanoparticles with different heating rates, HC Zuo and SQ Cao and QZ Yin, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150060 (2021). (DOI: 10.1142/S0217979221500600) (abstract)
Molecular Insight into the Adsorption Thermodynamics and Interfacial Behavior of GOs at the Liquid-Liquid Interface, SY Gu and ZJ Xu and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1924-1935 (2021). (DOI: 10.1021/acs.jpcb.0c10118) (abstract)
Effect of symmetrical (001) tilt grain boundaries on the indentation induced plastic deformations of diamond, GC He and C Xu and CM Liu and HP Liu, MATERIALS & DESIGN, 202, 109549 (2021). (DOI: 10.1016/j.matdes.2021.109549) (abstract)
Synergistic impeding of phonon transport through resonances and screw dislocations, HY Wang and YJ Cheng and M Nomura and S Volz and D Donadio and XH Zhang and SY Xiong, PHYSICAL REVIEW B, 103, 085414 (2021). (DOI: 10.1103/PhysRevB.103.085414) (abstract)
The impact of Fe dosage on the ettringite formation during high ferrite cement hydration, DW Wan and WQ Zhang and Y Tao and ZH Wan and FZ Wang and SG Hu and YJ He, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 3652-3664 (2021). (DOI: 10.1111/jace.17640) (abstract)
Membrane fouling by lysozyme: Effect of local interaction, YQ Ma and AL Zydney and JW Chew, AICHE JOURNAL, 67, e17212 (2021). (DOI: 10.1002/aic.17212) (abstract)
Lattice-based J integral for a steadily moving dislocation, H Kim and S Kim and SY Kim, INTERNATIONAL JOURNAL OF PLASTICITY, 138, 102949 (2021). (DOI: 10.1016/j.ijplas.2021.102949) (abstract)
IsRNA1: De Novo Prediction and Blind Screening of RNA 3D Structures, D Zhang and J Li and SJ Chen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 1842-1857 (2021). (DOI: 10.1021/acs.jctc.0c01148) (abstract)
Molecular Dynamics Simulation of the n-Octacosane-Water Mixture Confined in Graphene Mesopores: Comparison of Atomistic and Coarse- Grained Calculations and the Effect of Catalyst Nanoparticle, KD Papavasileiou and LD Peristeras and A Bick and IG Economou, ENERGY & FUELS, 35, 4313-4332 (2021). (DOI: 10.1021/acs.energyfuels.0c04151) (abstract)
Evaluating the Ability of Selected Force Fields to Simulate Hydrocarbons as a Function of Temperature and Pressure Using Molecular Dynamics, BH Morrow and JA Harrison, ENERGY & FUELS, 35, 3742-3752 (2021). (DOI: 10.1021/acs.energyfuels.0c03363) (abstract)
The effects of stress, temperature and facet structure on growth of {10(1)over-bar2} twins in Mg: A molecular dynamics and phase field study, MY Gong and J Graham and V Taupin and L Capolungo, ACTA MATERIALIA, 208, 116603 (2021). (DOI: 10.1016/j.actamat.2020.116603) (abstract)
Multiscale modeling framework to predict the effective stiffness of a crystalline-matrix nanocomposite, S Lee and J Jung and Y Kim and Y Kim and S Ryu, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 161, 103457 (2021). (DOI: 10.1016/j.ijengsci.2021.103457) (abstract)
The Role of Intermolecular Interactions on the Performance of Organic Thermally Activated Delayed Fluorescence (TADF) Materials, E Cho and MK Hong and V Coropceanu and JL Bredas, ADVANCED OPTICAL MATERIALS, 9, 2002135 (2021). (DOI: 10.1002/adom.202002135) (abstract)
Molecular Dynamics Simulations of the Effects of a Nanoparticle Surface Adsorption Layer on the Thermal Conductivity of a Cu-Ar Nanofluid, L Zhang and LC Tian and AL Zhang and YY Jing and PP Qu, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 42, 44 (2021). (DOI: 10.1007/s10765-021-02794-0) (abstract)
Volume heterogeneity in liquid Cu near the dynamical crossover temperature T-a, MH Sun and XW Yao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 556, 120559 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120559) (abstract)
Accelerated rejuvenation in metallic glasses subjected to elastostatic compression along alternating directions, NV Priezjev, JOURNAL OF NON- CRYSTALLINE SOLIDS, 556, 120562 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120562) (abstract)
A concurrent high strength and ductility of 3D gyroidal nanoporous metallic glasses, JJ Li and XD Hu and YH Zhang and CY Tian and GM Hu and S Liu and R Xia, JOURNAL OF NON-CRYSTALLINE SOLIDS, 556, 120567 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120567) (abstract)
Patchy particle model of hydrated amorphous silica, S Kerisit and T Mahadevan and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 556, 120555 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120555) (abstract)
Evolution of high-pressure metastable phase Si-XIII during silicon nanoindentation: A molecular dynamics study, L Zhang and JW Yan, COMPUTATIONAL MATERIALS SCIENCE, 191, 110344 (2021). (DOI: 10.1016/j.commatsci.2021.110344) (abstract)
Engineered defects to modulate the phonon thermal conductivity of Silicene: A nonequilibrium molecular dynamics study, MH Rahman and EH Chowdhury and MRB Shahadat and MM Islam, COMPUTATIONAL MATERIALS SCIENCE, 191, 110338 (2021). (DOI: 10.1016/j.commatsci.2021.110338) (abstract)
Designing Nanoparticles as Glues for Hydrogels: Insights from a Microscopic Model, N Molinari and GW Jung and S Angioletti-Uberti, MACROMOLECULES, 54, 1992-2000 (2021). (DOI: 10.1021/acs.macromol.0c02353) (abstract)
Bottlebrushes and Combs with Bimodal Distribution of the Side Chains: Diagram of States and Scattering Function, H Starvaggi and Y Tian and HY Liang and AV Dobrynin, MACROMOLECULES, 54, 1818-1828 (2021). (DOI: 10.1021/acs.macromol.0c02610) (abstract)
Atomistic insights into resistance to oxidation of Si (111) grafted different organic chains, SD Yuan and H Zhang and SL Yuan, COMPUTATIONAL MATERIALS SCIENCE, 191, 110336 (2021). (DOI: 10.1016/j.commatsci.2021.110336) (abstract)
A molecular dynamics study on the buckling behavior of x-graphyne based single- and multi-walled nanotubes, S Ajori and SH Boroushak and R Hassani and R Ansari, COMPUTATIONAL MATERIALS SCIENCE, 191, 110333 (2021). (DOI: 10.1016/j.commatsci.2021.110333) (abstract)
On the desalination performance of multi-layer graphene membranes; A molecular dynamics study, MA Abdol and S Sadeghzadeh and M Jalaly and MM Khatibi, COMPUTATIONAL MATERIALS SCIENCE, 191, 110335 (2021). (DOI: 10.1016/j.commatsci.2021.110335) (abstract)
Molecular dynamics modeling of mechanical and tribological properties of additively manufactured AlCoCrFe high entropy alloy coating on aluminum substrate, XH Yang and J Zhang and S Sagar and T Dube and BG Kim and YG Jung and DD Koo and A Jones and J Zhang, MATERIALS CHEMISTRY AND PHYSICS, 263, 124341 (2021). (DOI: 10.1016/j.matchemphys.2021.124341) (abstract)
Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents, K Goloviznina and Z Gong and MFC Gomes and AAH Padua, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 1606-1617 (2021). (DOI: 10.1021/acs.jctc.0c01002) (abstract)
Modeling glassy SiC nanoribbon by rapidly cooling from the liquid: An affirmation of appropriate potentials, DTN Tranh and VV Hoang and TTT Hanh, PHYSICA B-CONDENSED MATTER, 608, 412746 (2021). (DOI: 10.1016/j.physb.2020.412746) (abstract)
Fracture behavior dependent on crack-tip shapes in nanoscale crack- defect monolayer boron nitride sheets, WT Su and CH Zhu and AP Hua and SC Li and JH Zhao, INTERNATIONAL JOURNAL OF SMART AND NANO MATERIALS, 12, 36-48 (2021). (DOI: 10.1080/19475411.2021.1885081) (abstract)
The role of entropy in wetting of polymer brushes, LIS Mensink and S de Beer and JH Snoeijer, SOFT MATTER, 17, 1368-1375 (2021). (DOI: 10.1039/d0sm00156b) (abstract)
A structural approach to vibrational properties ranging from crystals to disordered systems, X Tan and Y Guo and D Huang and L Zhang, SOFT MATTER, 17, 1330-1336 (2021). (DOI: 10.1039/d0sm01989e) (abstract)
Long-lived electrets and lack of ferroelectricity in methylammonium lead bromide CH3NH3PbBr3 ferroelastic single crystals, AG Lehmann and F Congiu and D Marongiu and A Mura and A Filippetti and A Mattoni and M Saba and G Pegna and V Sarritzu and F Quochi and G Bongiovanni, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23 (2021). (DOI: 10.1039/d0cp05918h) (abstract)
Mechanical creep instability of nanocrystalline methane hydrates, PQ Cao and JL Sheng and JY Wu and FL Ning, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3615-3626 (2021). (DOI: 10.1039/d0cp05896c) (abstract)
Towards realistic simulations of polymer networks: tuning vulcanisation and mechanical properties, A David and U Tartaglino and G Raos, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3496-3510 (2021). (DOI: 10.1039/d0cp05124a) (abstract)
Speed-dependent adaptive partitioning in QM/MM MD simulations of displacement damage in solid-state systems, ZH Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3417-3428 (2021). (DOI: 10.1039/d0cp05149g) (abstract)
Molecular insights into MXene destructing the cell membrane as a "nano thermal blade", DX Wu and RX Zhao and Y Chen and Y Wang and JB Li and YB Fan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3341-3350 (2021). (DOI: 10.1039/d0cp05928e) (abstract)
Character angle effects on dissociated dislocation core energy in aluminum, XW Zhou and ME Foster, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3290-3299 (2021). (DOI: 10.1039/d0cp05333c) (abstract)
An interaction potential for zinc selenide: A molecular dynamics study, SC Costa-Prado and JP Rino, JOURNAL OF APPLIED PHYSICS, 129, 055104 (2021). (DOI: 10.1063/5.0033224) (abstract)
Varying Diffusion Kinetics Along Random Grain Boundaries in a Model Austenitic Stainless Steel, D Farkas, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 52, 1117-1126 (2021). (DOI: 10.1007/s11661-021-06151-6) (abstract)
Contributions of Molecular Dynamics Simulations to Elastohydrodynamic Lubrication, JP Ewen and HA Spikes and D Dini, TRIBOLOGY LETTERS, 69, 24 (2021). (DOI: 10.1007/s11249-021-01399-w) (abstract)
Origin of different thermal cycling effects in Fe80P20 and Ni60Nb40 metallic glasses, Y Tang and HF Zhou and XD Wang and QP Cao and DX Zhang and JZ Jiang, MATERIALS TODAY PHYSICS, 17, 100349 (2021). (DOI: 10.1016/j.mtphys.2021.100349) (abstract)
Precise measurement of activation parameters for individual dislocation nucleation during in situ TEM tensile testing of single crystal nickel, XQ Li and AM Minor, SCRIPTA MATERIALIA, 197, 113764 (2021). (DOI: 10.1016/j.scriptamat.2021.113764) (abstract)
Complex temperature dependence of coherent and incoherent lattice thermal transport in superlattices, P Chakraborty and IA Chiu and TF Ma and Y Wang, NANOTECHNOLOGY, 32, 065401 (2021). (DOI: 10.1088/1361-6528/abc2ef) (abstract)
The effect of loading strain rates on deformation behavior of Cu/Fe composite, ZJ Lin and WW Pang and K Xin and XT Feng and FX Yin, PHYSICS LETTERS A, 388, 127070 (2021). (DOI: 10.1016/j.physleta.2020.127070) (abstract)
Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse- grained molecular simulations coupled with metadynamics, XD Yang and W Chen and Y Ren and LY Chu, MOLECULAR SIMULATION, 47, 480-489 (2021). (DOI: 10.1080/08927022.2021.1881086) (abstract)
Size Effects of Brittle Particles in Aerosol Deposition-Molecular Dynamics Simulation, B Daneshian and F Gaertner and H Assadi and D Hoeche and W Weber and T Klassen, JOURNAL OF THERMAL SPRAY TECHNOLOGY, 30, 503-522 (2021). (DOI: 10.1007/s11666-020-01149-9) (abstract)
Clarifying the definition of 'transonic' screw dislocations, DN Blaschke and J Chen and S Fensin and BA Szajewski, PHILOSOPHICAL MAGAZINE, 101, 997-1018 (2021). (DOI: 10.1080/14786435.2021.1876269) (abstract)
Interactions between twin boundary and point defects in magnesium at low temperature, J Tang and XB Tian and WT Jiang and QY Wang and DA Wei and X Zhang and HD Fan, JOURNAL OF MATERIALS RESEARCH, 36, 2639-2650 (2021). (DOI: 10.1557/s43578-021-00120-w) (abstract)
Molecular dynamics study on the origin of fuzz structure on tungsten surface, JL Wang and DP Liu and ZC Guo and BL He and WQ Dang, JOURNAL OF NUCLEAR MATERIALS, 547, 152835 (2021). (DOI: 10.1016/j.jnucmat.2021.152835) (abstract)
The MolSSI Driver Interface Project: A framework for standardized, on- the-fly interoperability between computational molecular sciences codes, TA Barnes and E Marin-Rimoldi and S Ellis and TD Crawford, COMPUTER PHYSICS COMMUNICATIONS, 261, 107688 (2021). (DOI: 10.1016/j.cpc.2020.107688) (abstract)
Polymer interfaces with carbon nanostructures: First principles density functional theory and molecular dynamics study of polyetheretherketone adsorption on graphene and nanotubes, G Toraman and E Sert and H Gulasik and D Toffoli and H Ustunel and E Gurses, COMPUTATIONAL MATERIALS SCIENCE, 191, 110320 (2021). (DOI: 10.1016/j.commatsci.2021.110320) (abstract)
The effect of dimensional parameters of multi-asperity surfaces on friction at the nanoscale, RR Santhapuram and C Phelan and M Zou and AK Nair, COMPUTATIONAL MATERIALS SCIENCE, 191, 110276 (2021). (DOI: 10.1016/j.commatsci.2021.110276) (abstract)
Patterned nickel interlayers for enhanced silver wetting, spreading and adhesion on ceramic substrates, GZ Hu and Q Zhou and A Bhatlawande and J Park and R Termuhlen and YX Ma and TR Bieler and HC Yu and Y Qi and T Hogan and JD Nicholas, SCRIPTA MATERIALIA, 196, 113767 (2021). (DOI: 10.1016/j.scriptamat.2021.113767) (abstract)
Scale-Dependent Friction-Coverage Relations and Nonlocal Dissipation in Surfactant Monolayers, HY Gao and JP Ewen and R Hartkamp and MH Muser and D Dini, LANGMUIR, 37, 2406-2418 (2021). (DOI: 10.1021/acs.langmuir.0c03403) (abstract)
Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations, E Edin and A Blomqvist and W Luo and R Ahuja, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 3631-3639 (2021). (DOI: 10.1021/acs.jpcc.0c11485) (abstract)
Molecular Dynamics Study of the Aggregation Behavior of Polycyclic Aromatic Hydrocarbon Molecules in n-Heptane-Toluene Mixtures: Assessing the Heteroatom Content Effect, L Ramirez and I Moncayo-Riascos and FB Cortes and CA Franco and R Ribadeneira, ENERGY & FUELS, 35, 3119-3129 (2021). (DOI: 10.1021/acs.energyfuels.0c04153) (abstract)
Computational design of shape memory polymer nanocomposites, YR Sliozberg and M Kroger and TC Henry and S Datta and BD Lawrence and AJ Hall and A Chattopadhyay, POLYMER, 217, 123476 (2021). (DOI: 10.1016/j.polymer.2021.123476) (abstract)
Effects of amphoteric oxide (Al2O3 and B2O3) on the structure and properties of SiO2-CaO melts by molecular dynamics simulation, ZS Bi and KJ Li and CH Jiang and JL Zhang and SF Ma, JOURNAL OF NON- CRYSTALLINE SOLIDS, 559, 120687 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120687) (abstract)
Buckling of thermalized elastic sheets, A Morshedifard and M Ruiz- Garcia and MJA Qomi and A Kosmrlj, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 149, 104296 (2021). (DOI: 10.1016/j.jmps.2021.104296) (abstract)
Identifying key parameters for predicting materials with low defect generation efficiency by machine learning, DY Ni and W Wu and YG Guo and S Gong and Q Wang, COMPUTATIONAL MATERIALS SCIENCE, 191, 110306 (2021). (DOI: 10.1016/j.commatsci.2021.110306) (abstract)
Longitudinal crossover and the dynamics of uniform electron ellipsoids focused by a linear chirp, X Xiang and PM Duxbury and B Zerbe, PHYSICAL REVIEW E, 103, 023202 (2021). (DOI: 10.1103/PhysRevE.103.023202) (abstract)
A modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water, Q Rao and YD Xia and JY Li and J McConnell and J Sutherland and Z Li, MOLECULAR SIMULATION, 47, 363-375 (2021). (DOI: 10.1080/08927022.2021.1876233) (abstract)
Constant twist rate response of symmetric and asymmetric sigma 5 aluminium tilt grain boundaries: molecular dynamics study of deformation processes, BSK Gargeya and PN Babu and S Pal, JOURNAL OF MATERIALS SCIENCE, 56, 8544-8562 (2021). (DOI: 10.1007/s10853-021-05826-0) (abstract)
Hierarchical fivefold symmetry in CuZr metallic glasses, MH Sun and CY Han and WY Yang and YK Lan, JOURNAL OF NON-CRYSTALLINE SOLIDS, 555, 120548 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120548) (abstract)
Deformation anisotropy of nano-scratching on C-plane of sapphire: A molecular dynamics study and experiment, JM Lin and F Jiang and QL Wen and YQ Wu and J Lu and ZG Tian and NC Wang, APPLIED SURFACE SCIENCE, 546, 149091 (2021). (DOI: 10.1016/j.apsusc.2021.149091) (abstract)
Structural and chemical disorder enhance point defect diffusion and atomic transport in Ni3Al-based gamma ' phase, SJ Zhao and Y Osetsky, ACTA MATERIALIA, 207, 116704 (2021). (DOI: 10.1016/j.actamat.2021.116704) (abstract)
Abnormal dynamic behavior and structural origin of Cu-Ag eutectic melt, BQ Wu and LT Kong and JF Li, ACTA MATERIALIA, 207, 116705 (2021). (DOI: 10.1016/j.actamat.2021.116705) (abstract)
Hydrogen Bonding and Its Effect on the Orientational Dynamics of Water Molecules inside Polyelectrolyte Brush-Induced Soft and Active Nanoconfinement, HS Sachar and BS Chava and TH Pial and S Das, MACROMOLECULES, 54, 2011-2021 (2021). (DOI: 10.1021/acs.macromol.0c02813) (abstract)
Interplay of Structure and Dynamics in Lithium/Ionic Liquid Electrolytes: Experiment and Molecular Simulation, P Judeinstein and M Zeghal and D Constantin and C Iojoiu and B Coasne, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1618-1631 (2021). (DOI: 10.1021/acs.jpcb.0c09597) (abstract)
Atomistic understanding of creep and relaxation mechanisms of Cu64Zr36 metallic glass at different temperatures and stress levels, WP Wu and D Sopu and X Yuan and O Adjaoud and KK Song and J Eckert, JOURNAL OF NON- CRYSTALLINE SOLIDS, 559, 120676 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120676) (abstract)
Large-scale generation and characterization of amorphous boron nitride and its mechanical properties in atomistic simulations, Y Liu and YC Pan and DQ Yin and SF Song and LY Lin and XL Qi and MX Zhang and JY Yao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 558, 120664 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120664) (abstract)
Modeling short-chain branched polyethylenes in dilute solution under variable solvent quality conditions: Basic configurational properties, WG Zhang and F Vargas-Lara and SV Orski and KL Beers and JF Douglas, POLYMER, 217, 123429 (2021). (DOI: 10.1016/j.polymer.2021.123429) (abstract)
Interfacial modeling of flattened CNT composites with cyanate ester and PEEK polymers, WA Pisani and MS Radue and SU Patil and GM Odegard, COMPOSITES PART B-ENGINEERING, 211, 108672 (2021). (DOI: 10.1016/j.compositesb.2021.108672) (abstract)
From elastic excitations to macroscopic plasticity in metallic glasses, D Sopu and X Yuan and F Moitzi and F Spieckermann and X Bian and J Eckert, APPLIED MATERIALS TODAY, 22, 100958 (2021). (DOI: 10.1016/j.apmt.2021.100958) (abstract)
Fundamental effects of copper on dislocation loops and mechanical property of tungsten under irradiation, W Wei and CY Wu and JL Fan and HR Gong, JOURNAL OF NUCLEAR MATERIALS, 548, 152838 (2021). (DOI: 10.1016/j.jnucmat.2021.152838) (abstract)
Molecular Simulations on Tuning the Interlayer Spacing of Graphene Nanoslits for C4H6/C4H10 Separation, YX Xu and ZF Hu and ZB Liu and HJ Zhu and YS Yan and JB Xu and C Yang, ACS APPLIED NANO MATERIALS, 4, 1994-2001 (2021). (DOI: 10.1021/acsanm.0c03336) (abstract)
Hydrogen assisted crack initiation in metals under monotonic loading: A new experimental approach, A Arora and R Kumar and H Singh and DK Mahajan, THEORETICAL AND APPLIED FRACTURE MECHANICS, 112, 102917 (2021). (DOI: 10.1016/j.tafmec.2021.102917) (abstract)
Tensile mechanical performance of Al/Ni dissimilar metals bonded by self-propagating exothermic reaction based on molecular dynamics simulation, JC Li and Y Wang and XT Huang and C Zhang and JQ Ren and XF Lu and FL Tang and HT Xue, MATERIALS TODAY COMMUNICATIONS, 26, 102079 (2021). (DOI: 10.1016/j.mtcomm.2021.102079) (abstract)
Machine learning for condensed matter physics, E Bedolla and LC Padierna and R Castaneda-Priego, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 053001 (2021). (DOI: 10.1088/1361-648X/abb895) (abstract)
Amine/epoxy stoichiometric ratio dependence of crosslinked structure and ductility in amine-cured epoxy thermosetting resins, N Odagiri and K Shirasu and Y Kawagoe and G Kikugawa and Y Oya and N Kishimoto and FS Ohuchi and T Okabe, JOURNAL OF APPLIED POLYMER SCIENCE, 138, e50542 (2021). (DOI: 10.1002/app.50542) (abstract)
Open-source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework, PT Cummings and C McCabe and CR Iacovella and A Ledeczi and E Jankowski and A Jayaraman and JC Palmer and EJ Maginn and SC Glotzer and JA Anderson and JI Siepmann and J Potoff and RA Matsumoto and JB Gilmer and RS DeFever and R Singh and B Crawford, AICHE JOURNAL, 67, e17206 (2021). (DOI: 10.1002/aic.17206) (abstract)
Bimodal Polymer End-Linked Nanoparticle Network Design Strategy to Manipulate the Structure-Mechanics Relation, RS Chen and ZY Zhang and HX Wan and J Liu and LQ Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1680-1691 (2021). (DOI: 10.1021/acs.jpcb.0c09455) (abstract)
Abnormal Dielectric Constant of Nanoconfined Water between Graphene Layers in the Presence of Salt, H Jalali and E Lotfi and B Radha and M Neek-Amal, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1604-1610 (2021). (DOI: 10.1021/acs.jpcb.0c09156) (abstract)
Topological origin of phase separation in hydrated gels, C Zhao and W Zhou and Q Zhou and Z Wang and G Sant and LJ Guo and M Bauchy, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 590, 199-209 (2021). (DOI: 10.1016/j.jcis.2021.01.068) (abstract)
Atomistic Mechanism Underlying Nucleation in Al-Cu Alloys with Different Compositions and Cooling Rates, Q Zhang and JJ Li and S Tang and ZJ Wang and JC Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 3480-3494 (2021). (DOI: 10.1021/acs.jpcc.0c07483) (abstract)
Effect of incidence and size of graphite particle on the formation of graphene on Ni surfaces, AV Pham and TH Fang and V Nguyen and TH Chen, VACUUM, 187, 110092 (2021). (DOI: 10.1016/j.vacuum.2021.110092) (abstract)
Ion irradiation induced surface composition modulation in equiatomic binary alloys, BH Kim and SP Kim and J Kang and YC Chung and KS Kim and KR Lee, APPLIED SURFACE SCIENCE, 540, 148103 (2021). (DOI: 10.1016/j.apsusc.2020.148103) (abstract)
Atomistic insight into dehydrogenation and oxidation of aluminum hydride nanoparticles (AHNPs) in reaction with gaseous oxides at high temperature, L Song and SY Xu and FQ Zhao and XH Ju, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 8091-8103 (2021). (DOI: 10.1016/j.ijhydene.2020.12.002) (abstract)
Nano-pumping of fullerene and water molecules via a carbon nanotube in vacuum and aqueous environments, M Shahryari and A Nazari-Golshan and SS Nourazar, EUROPEAN PHYSICAL JOURNAL PLUS, 136, 163 (2021). (DOI: 10.1140/epjp/s13360-021-01137-0) (abstract)
Chain-End Modification: A Starting Point for Controlling Polymer Crystal Nucleation, KW Hall and S Percec and W Shinoda and ML Klein, MACROMOLECULES, 54, 1599-1610 (2021). (DOI: 10.1021/acs.macromol.0c02398) (abstract)
Enhanced mechanical properties of double-walled carbon nanotubes reinforced silica aerogels: An all-atom simulation study, SP Patil, SCRIPTA MATERIALIA, 196, 113757 (2021). (DOI: 10.1016/j.scriptamat.2021.113757) (abstract)
Interfacial bonding of CuZr metallic glass via oxide: A molecular dynamics study, M Zhang and HJ Cai and JC Zhang and QM Li and Y Wang and T Huang and JC Liu and XY Wang, CORROSION SCIENCE, 182, 109275 (2021). (DOI: 10.1016/j.corsci.2021.109275) (abstract)
The burnup raising feasibility by studying the effects of Th and U contents on the thermophysical and mechanical properties of Th1-xUxO2 solid solutions, A Rezaie and I Peivaste and G Alahyarizadeh and A Minuchehr and M Aghaie, PROGRESS IN NUCLEAR ENERGY, 134, 103644 (2021). (DOI: 10.1016/j.pnucene.2021.103644) (abstract)
Dissipation and adhesion in collisions between amorphous FeO nanoparticles, BD Doan and AR Dove and PK Schelling, JOURNAL OF AEROSOL SCIENCE, 155, 105742 (2021). (DOI: 10.1016/j.jaerosci.2020.105742) (abstract)
Associating GB characteristics with its sink efficiency in absorbing Frank loops in Cu, J Chen and K Dang and HT Vo and P Hosemann and SJ Fensin, SCRIPTA MATERIALIA, 192, 61-66 (2021). (DOI: 10.1016/j.scriptamat.2020.10.006) (abstract)
Simplified force field for molecular dynamics simulations of amorphous SiO2 for solar applications, A Anagnostopoulos and A Alexiadis and YL Ding, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 160, 106647 (2021). (DOI: 10.1016/j.ijthermalsci.2020.106647) (abstract)
Tribological properties of V2O5 studied via reactive molecular dynamics simulations, I Ponomarev and T Polcar and P Nicolini, TRIBOLOGY INTERNATIONAL, 154, 106750 (2021). (DOI: 10.1016/j.triboint.2020.106750) (abstract)
Evaluation of thermal conductivity of organic phase-change materials from equilibrium and non-equilibrium computer simulations: Paraffin as a test case, VM Nazarychev and AD Glova and IV Volgin and SV Larin and AV Lyulin and SV Lyulin and AA Gurtovenko, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 165, 120639 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2020.120639) (abstract)
Thermal Transport in Graphene Nanomesh: Unraveling the Role of Brillouin Zone Folding, Phonon Localization and Phonon Confinement, L Cui and GS Wei and Z Li and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 165, 120685 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2020.120685) (abstract)
Simulation study of helium bubble coalescence in tungsten at various temperatures relevant to fusion conditions, J Zhan and T Okita and MY Ye and D Kato and K Suzuki, COMPUTATIONAL MATERIALS SCIENCE, 187, 110076 (2021). (DOI: 10.1016/j.commatsci.2020.110076) (abstract)
Interaction potential function for the deformation analysis of potassium dihydrogen phosphate using molecular dynamics simulation, SY Yang and LC Zhang and HT Xie and WD Liu, COMPUTATIONAL MATERIALS SCIENCE, 187, 110122 (2021). (DOI: 10.1016/j.commatsci.2020.110122) (abstract)
Investigation on the stability and antifouling properties of polyvinylidene fluoride (PVDF)-zwitterion mixed matrix membranes (MMMs) using molecular dynamics simulation (MDS), VT Bui and A Abdelrasoul and DW McMartin, COMPUTATIONAL MATERIALS SCIENCE, 187, 110079 (2021). (DOI: 10.1016/j.commatsci.2020.110079) (abstract)
Molecular dynamics simulations of spontaneous and seeded nucleation and theoretical calculations for zinc selenide, L Separdar and JP Rino and ED Zanotto, COMPUTATIONAL MATERIALS SCIENCE, 187, 110124 (2021). (DOI: 10.1016/j.commatsci.2020.110124) (abstract)
Segregation and embrittlement of gold grain boundaries, D Scheiber, COMPUTATIONAL MATERIALS SCIENCE, 187, 110110 (2021). (DOI: 10.1016/j.commatsci.2020.110110) (abstract)
A DFT accurate machine learning description of molten ZnCl2 and its mixtures: 2. Potential development and properties prediction of ZnCl2-NaCl-KCl ternary salt for CSP, GCQ Pan and J Ding and YF Du and DO Lee and YT Lu, COMPUTATIONAL MATERIALS SCIENCE, 187, 110055 (2021). (DOI: 10.1016/j.commatsci.2020.110055) (abstract)
Atomistic investigation on initiation of stress corrosion cracking of polycrystalline Ni60Cr30Fe10 alloys under high-temperature water by reactive molecular dynamics simulation, XL Liu and SY Kim and SH Lee and B Lee, COMPUTATIONAL MATERIALS SCIENCE, 187, 110087 (2021). (DOI: 10.1016/j.commatsci.2020.110087) (abstract)
Atomistic simulations on orientation dependent martensitic transformation during nanoindentation of NiTi shape-memory alloys, WS Ko and JB Jeon, COMPUTATIONAL MATERIALS SCIENCE, 187, 110127 (2021). (DOI: 10.1016/j.commatsci.2020.110127) (abstract)
Graphene-based nanoscale version of da Vinci's reciprocal structures, AF Fonseca and DS Galvao, COMPUTATIONAL MATERIALS SCIENCE, 187, 110105 (2021). (DOI: 10.1016/j.commatsci.2020.110105) (abstract)
An atomistic investigation on the wear of diamond during atomic force microscope tip-based nanomachining of gallium arsenide, PF Fan and S Goel and XC Luo and YD Yan and YQ Geng and YZ Wang, COMPUTATIONAL MATERIALS SCIENCE, 187, 110115 (2021). (DOI: 10.1016/j.commatsci.2020.110115) (abstract)
Effects of cell defects on the mechanical and thermal properties of carbon honeycombs, Y Du and JL Zhou and PH Ying and J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 187, 110125 (2021). (DOI: 10.1016/j.commatsci.2020.110125) (abstract)
Surface segregation in multicomponent high entropy alloys: Atomistic simulations versus a multilayer analytical model, D Chatain and P Wynblatt, COMPUTATIONAL MATERIALS SCIENCE, 187, 110101 (2021). (DOI: 10.1016/j.commatsci.2020.110101) (abstract)
Twisted bilayer graphene/h-BN under impact of a nano-projectile, X Yang and B Zhang, APPLIED SURFACE SCIENCE, 538, 148030 (2021). (DOI: 10.1016/j.apsusc.2020.148030) (abstract)
Dislocation-graphene interactions in Cu/graphene composites and the effect of boundary conditions: a molecular dynamics study, F Shuang and KE Aifantis, CARBON, 172, 50-70 (2021). (DOI: 10.1016/j.carbon.2020.09.043) (abstract)
Influences of cooling rate on formation of amorphous germanene, NH Giang and VV Hoang, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 126, 114492 (2021). (DOI: 10.1016/j.physe.2020.114492) (abstract)
Underlying Mechanisms of the Electrolyte Structure and Dynamics on the Doped-Anode of Magnesium Batteries Based on the Molecular Dynamics Simulations, Y Liu and HH Yan and XY Cui, JOURNAL OF ELECTROCHEMICAL ENERGY CONVERSION AND STORAGE, 18, 011015 (2021). (DOI: 10.1115/1.4047224) (abstract)
A fully automated approach to calculate the melting temperature of elemental crystals, LF Zhu and J Janssen and S Ishibashi and F Kormann and B Grabowski and J Neugebauer, COMPUTATIONAL MATERIALS SCIENCE, 187, 110065 (2021). (DOI: 10.1016/j.commatsci.2020.110065) (abstract)
Temperature-dependent brittle-ductile transition of alpha-graphyne nanotubes under uniaxial tension, C Zhang and BL Yang and C Wang and JX Liu and WJ Feng and XQ Fang and SH Chen, COMPUTATIONAL MATERIALS SCIENCE, 187, 110083 (2021). (DOI: 10.1016/j.commatsci.2020.110083) (abstract)
Atomistic investigation of functionalized polyethylene-alumina interfacial strength and tensile behaviour, PAT Olsson and E Bergvall, COMPUTATIONAL MATERIALS SCIENCE, 187, 110075 (2021). (DOI: 10.1016/j.commatsci.2020.110075) (abstract)
Studies on the improved electro-chemical performance and the sodium ion migration mechanism of Na0.44MnO2-CNT electrodes for aqueous sodium batteries, FP Gu and TJ Sun and XL Yao and M Shui and J Shu, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 149, 109771 (2021). (DOI: 10.1016/j.jpcs.2020.109771) (abstract)
Promising two-dimensional nanocomposite for the anode of the lithium- ion batteries. Computer simulation, AY Galashev and OR Rakhmanova, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 126, 114446 (2021). (DOI: 10.1016/j.physe.2020.114446) (abstract)
Sintering resistance of La2Ce2O7, La2Zr2O7, and yttria stabilized zirconia ceramics, H Yi and JW Che and ZH Xu and GY Liang and XY Liu, CERAMICS INTERNATIONAL, 47, 4197-4205 (2021). (DOI: 10.1016/j.ceramint.2020.09.298) (abstract)
Study on deformation behaviors of nanopillar textured AlN in nanoindentation using molecular dynamics, PZ Zhu and BZ Li, CERAMICS INTERNATIONAL, 47, 4166-4177 (2021). (DOI: 10.1016/j.ceramint.2020.09.294) (abstract)
Effects of paraffin, fatty acid and long alkyl chain phenol on the solidification of n-hexadecane under harsh subcooling condition: A molecular dynamics simulation study, GCQ da Silva and FG Oliveira and WF de Souza and MCK de Oliveira and PM Esteves and BAC Horta, FUEL, 285, 119029 (2021). (DOI: 10.1016/j.fuel.2020.119029) (abstract)
Short- and medium-range orders in Al90Tb10 glass and their relation to the structures of competing crystalline phases, L Tang and ZJ Yang and TQ Wen and KM Ho and MJ Kramer and CZ Wang, ACTA MATERIALIA, 204, 116513 (2021). (DOI: 10.1016/j.actamat.2020.116513) (abstract)
Ultra-high strength and plasticity mediated by partial dislocations and defect networks: Part II: Layer thickness effect, RZ Su and D Neffati and Q Li and SC Xue and CC Fan and J Cho and YF Zhang and J Li and HY Wang and Y Kulkarni and XH Zhang, ACTA MATERIALIA, 204, 116494 (2021). (DOI: 10.1016/j.actamat.2020.116494) (abstract)
The effects of the van der Waals potential energy on the Young's modulus of a polymer: comparison between molecular dynamics simulation and experiment, IH Sahputra and A Echtermeyer, JOURNAL OF POLYMER RESEARCH, 28, 47 (2021). (DOI: 10.1007/s10965-021-02413-4) (abstract)
Angle-resolved STEM using an iris aperture: Scattering contributions and sources of error for the quantitative analysis in Si, T Grieb and FF Krause and K Muller-Caspary and S Firoozabadi and C Mahr and M Schowalter and A Beyer and O Oppermann and K Volz and A Rosenauer, ULTRAMICROSCOPY, 221, 113175 (2021). (DOI: 10.1016/j.ultramic.2020.113175) (abstract)
86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy, DH Lu and H Wang and MH Chen and L Lin and R Car and WN E and WL Jia and LF Zhang, COMPUTER PHYSICS COMMUNICATIONS, 259, 107624 (2021). (DOI: 10.1016/j.cpc.2020.107624) (abstract)
Valency and Binding Affinity Variations Can Regulate the Multilayered Organization of Protein Condensates with Many Components, I Sanchez- Burgos and JR Espinosa and JA Joseph and R Collepardo-Guevara, BIOMOLECULES, 11, 278 (2021). (DOI: 10.3390/biom11020278) (abstract)
An extended Mori-Tanaka micromechanics model for wavy CNT nanocomposites with interface damage, FY Zhu and C Park and GJ Yun, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 28, 295-307 (2021). (DOI: 10.1080/15376494.2018.1562135) (abstract)
Molecular dynamics simulation of ionic liquid electrospray: Revealing the effects of interaction potential models, JR Zhang and GB Cai and XH Liu and BJ He and WZ Wang, ACTA ASTRONAUTICA, 179, 581-593 (2021). (DOI: 10.1016/j.actaastro.2020.11.018) (abstract)
An error-controlled adaptive time-stepping method for particle advancement in coupled CFD-DEM simulations, H Sitaraman and D Vaidhynathan and R Grout and T Hauser and CM Hrenya and J Musser, POWDER TECHNOLOGY, 379, 203-216 (2021). (DOI: 10.1016/j.powtec.2020.10.051) (abstract)
Evolution of pressurized xenon bubble and response of uranium dioxide matrix: A molecular dynamics study, L Yang and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 544, 152730 (2021). (DOI: 10.1016/j.jnucmat.2020.152730) (abstract)
Segregation and coalescence behavior of helium bubbles in tungsten, JL Wang and DP Liu and WQ Dang and ZC Guo and W Song, JOURNAL OF NUCLEAR MATERIALS, 544, 152732 (2021). (DOI: 10.1016/j.jnucmat.2020.152732) (abstract)
Effects of pressure and velocity on the interface friction behavior of diamond utilizing ReaxFF simulations, S Yuan and XG Guo and Q Mao and J Guo and ACT van Duin and ZJ Jin and RK Kang and DM Guo, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 191, 106096 (2021). (DOI: 10.1016/j.ijmecsci.2020.106096) (abstract)
Reversibility of the structural transition in single crystal iron driven by uniaxial and triaxial strains: Atomistic study, XX Guo and JL Shao and G Lu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 191, 106064 (2021). (DOI: 10.1016/j.ijmecsci.2020.106064) (abstract)
Cs retention and diffusion in C-S-H at different Ca/Si ratio, E Duque- Redondo and K Yamada and H Manzano, CEMENT AND CONCRETE RESEARCH, 140, 106294 (2021). (DOI: 10.1016/j.cemconres.2020.106294) (abstract)
Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations, J Claverie and S Kamali-Bernard and JMM Cordeiro and F Bernard, CEMENT AND CONCRETE RESEARCH, 140, 106269 (2021). (DOI: 10.1016/j.cemconres.2020.106269) (abstract)
Bubble nucleation on grooved surfaces with hybrid wettability: Molecular dynamics study under a transient temperature boundary condition, H Zhao and LP Zhou and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 166, 120752 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2020.120752) (abstract)
Molecular dynamics study of confined water in the periclase-brucite system under conditions of reaction-induced fracturing, MG Guren and HA Sveinsson and A Hafreager and B Jamtveit and A Malthe-Sorenssen and F Renard, GEOCHIMICA ET COSMOCHIMICA ACTA, 294, 13-27 (2021). (DOI: 10.1016/j.gca.2020.11.016) (abstract)
Deep learning-based initial guess for minimum energy path calculations, H Park and S Lee and J Kim, KOREAN JOURNAL OF CHEMICAL ENGINEERING, 38, 406-410 (2021). (DOI: 10.1007/s11814-020-0704-1) (abstract)
Thermal and Transport Properties of Molten Chloride Salts with Polarization Effect on Microstructure, JF Lu and SF Yang and GCQ Pan and J Ding and SL Liu and WL Wang, ENERGIES, 14, 746 (2021). (DOI: 10.3390/en14030746) (abstract)
Understanding defect production in an hcp Zr crystal upon irradiation: An energy landscape perspective, JT Tian, CHINESE PHYSICS B, 30, 026102 (2021). (DOI: 10.1088/1674-1056/abbbe0) (abstract)
Thermal Conductivities of Crosslinked Polyisoprene and Polybutadiene from Molecular Dynamics Simulations, A Vasilev and T Lorenz and C Breitkopf, POLYMERS, 13, 315 (2021). (DOI: 10.3390/polym13030315) (abstract)
Transferability of Molecular Potentials for 2D Molybdenum Disulphide, M Mazdziarz, MATERIALS, 14, 519 (2021). (DOI: 10.3390/ma14030519) (abstract)
Effect of DC electric field on coalescence and breakup behaviors of binary emulsion nanodroplets, QC Chen and K Lu and YJ Zhang and D Qin and HM Xu and C Yang and N He, JOURNAL OF MOLECULAR LIQUIDS, 323, 114939 (2021). (DOI: 10.1016/j.molliq.2020.114939) (abstract)
A DNA Sequence Based Polymer Model for Chromatin Folding, R Zhou and YQ Gao, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 1328 (2021). (DOI: 10.3390/ijms22031328) (abstract)
Nanofracture of stretched hexagonal boron nitride strip with an edge crack, F Pan and H Tian and B Zhang, ENGINEERING FRACTURE MECHANICS, 242, 107485 (2021). (DOI: 10.1016/j.engfracmech.2020.107485) (abstract)
Theoretical Estimate of the Glass Transition Line of Yukawa One- Component Plasmas, FL Castello and P Tolias, MOLECULES, 26, 669 (2021). (DOI: 10.3390/molecules26030669) (abstract)
Ultrahigh transverse rupture strength in tungsten-based nanocomposites with minimal lattice misfit and dual microstructure, D Chakravarty and N Laxman and R Jayasree and RB Mane and S Mathiazhagan and PVV Srinivas and R Das and M Nagini and M Eizadjou and L Venkatesh and N Ravi and DR Mahapatra and R Vijay and SP Ringer and CS Tiwary, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 95, 105454 (2021). (DOI: 10.1016/j.ijrmhm.2020.105454) (abstract)
Controlled generation of luminescent centers in hexagonal boron nitride by irradiation engineering, M Fischer and JM Caridad and A Sajid and S Ghaderzadeh and M Ghorbani-Asl and L Gammelgaard and P Boggild and KS Thygesen and AV Krasheninnikov and S Xiao and M Wubs and N Stenger, SCIENCE ADVANCES, 7, eabe7138 (2021). (DOI: 10.1126/sciadv.abe7138) (abstract)
Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53(Al) for water- adsorption applications using molecular simulations, A Lamaire and J Wieme and AEJ Hoffman and V Van Speybroeck, FARADAY DISCUSSIONS, 225, 301-323 (2021). (DOI: 10.1039/d0fd00025f) (abstract)
Cooperative and synchronized rotation in motorized porous frameworks: impact on local and global transport properties of confined fluids, JD Evans and S Krause and B Feringa, FARADAY DISCUSSIONS, 225, 286-300 (2021). (DOI: 10.1039/d0fd00016g) (abstract)
OpenAWSEM with Open3SPN2: A fast, flexible, and accessible framework for large-scale coarse-grained biomolecular simulations, W Lu and C Bueno and NP Schafer and J Moller and SK Jin and X Chen and MC Chen and XY Gu and A Davtyan and JJ de Pablo and PG Wolynes, PLOS COMPUTATIONAL BIOLOGY, 17, e1008308 (2021). (DOI: 10.1371/journal.pcbi.1008308) (abstract)
Atomistic modeling of anisotropic mechanical properties of lanthanum zirconate nanocystal, XY Guo and HY Park and YG Jung and J Zhang, MATERIALS CHEMISTRY AND PHYSICS, 259, 124024 (2021). (DOI: 10.1016/j.matchemphys.2020.124024) (abstract)
Role of Surface Effects in the Vibrational Density of States and the Vibrational Entropy in Spin Crossover Nanomaterials: A Molecular Dynamics Investigation, A Fahs and W Nicolazzi and G Molnar and A Bousseksou, MAGNETOCHEMISTRY, 7, 27 (2021). (DOI: 10.3390/magnetochemistry7020027) (abstract)
The Influence of Spectator Cations on Solvent Reorganization Energy Is a Short-Range Effect, KH Myint and WD Ding and AP Willard, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1429-1438 (2021). (DOI: 10.1021/acs.jpcb.0c09895) (abstract)
Thermal Conductivity of B-DNA, V Mahalingam and D Harursampath, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1363-1368 (2021). (DOI: 10.1021/acs.jpcb.0c09288) (abstract)
Porous Characteristics of Three-Dimensional Disordered Graphene Networks, YC Wang and YB Zhu and HA Wu, CRYSTALS, 11, 127 (2021). (DOI: 10.3390/cryst11020127) (abstract)
Variation in Properties of Pre-Nucleation Calcium Carbonate Clusters Induced by Aggregation: A Molecular Dynamics Study, BB Wang and Y Xiao and ZM Xu, CRYSTALS, 11, 102 (2021). (DOI: 10.3390/cryst11020102) (abstract)
Computational Simulations of Nanoconfined Argon Film through Adsorption-Desorption in a Uniform Slit Pore, RG Xu and Q Rao and Y Xiang and MT Bian and YS Leng, COATINGS, 11, 177 (2021). (DOI: 10.3390/coatings11020177) (abstract)
Surface Functionalization Utilizing Mesoporous Silica Nanoparticles for Enhanced Evanescent-Field Mid-Infrared Waveguide Gas Sensing, D Al Husseini and Y Karanth and JC Zhou and D Willhelm and XF Qian and R Gutierrez-Osuna and GL Cote and PT Lin and SA Sukhishvili, COATINGS, 11, 118 (2021). (DOI: 10.3390/coatings11020118) (abstract)
Torsional Characteristics of Carbon Nanotubes: Micropolar Elasticity Models and Molecular Dynamics Simulation, R Izadi and M Tuna and P Trovalusci and E Ghavanloo, NANOMATERIALS, 11, 453 (2021). (DOI: 10.3390/nano11020453) (abstract)
Illustrated formalisms for total scattering data: a guide for new practitioners, PF Peterson and D Olds and MT McDonnell and K Page, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 54, 317-332 (2021). (DOI: 10.1107/S1600576720015630) (abstract)
Increase in Axial Compressibility in a Spinning Van der Waals Gas, Y Liu and H Liu and ZG Fu and WM Zhou, ENTROPY, 23, 137 (2021). (DOI: 10.3390/e23020137) (abstract)
Controlled friction on graphene via substrate deformation induced atomic pinning effect, SL Chen and B Shen and ZW Huang and Z Ji and Q Lin and ZN Zhang, COMPUTATIONAL MATERIALS SCIENCE, 190, 110315 (2021). (DOI: 10.1016/j.commatsci.2021.110315) (abstract)
Effect of the Hybrid Hydrophobic-Hydrophilic Nanostructured Surface on Explosive Boiling, MJ Liao and LQ Duan, COATINGS, 11, 212 (2021). (DOI: 10.3390/coatings11020212) (abstract)
Atomistic insights into friction and wear mechanisms of graphene oxide, J Zhang and X Gao and Q Xu and TB Ma and YZ Hu and JB Luo, APPLIED SURFACE SCIENCE, 546, 149130 (2021). (DOI: 10.1016/j.apsusc.2021.149130) (abstract)
Mechanistic study of oil adsorption onto PVP-coated magnetic nanoparticles: an integrated experimental and molecular dynamics study to inform remediation, LK Boateng and S Mirshahghassemi and HB Wu and JRV Flora and VH Grassian and JR Lead, ENVIRONMENTAL SCIENCE-NANO, 8, 485-492 (2021). (DOI: 10.1039/d0en00907e) (abstract)
Nanoconfined deep eutectic solvent in laminated MXene for efficient CO2 separation, HQ Lin and K Gong and P Hykys and DK Chen and W Ying and Z Sofer and YG Yan and Z Li and XS Peng, CHEMICAL ENGINEERING JOURNAL, 405, 126961 (2021). (DOI: 10.1016/j.cej.2020.126961) (abstract)
The Plastic Deformation Mechanisms of hcp Single Crystals with Different Orientations: Molecular Dynamics Simulations, ZC Ma and XZ Tang and Y Mao and YF Guo, MATERIALS, 14, 733 (2021). (DOI: 10.3390/ma14040733) (abstract)
Effect of interfacial bonding on dislocation strengthening in graphene nanosheet reinforced iron composite: A molecular dynamics study, L Wang and JF Jin and PJ Yang and SJ Li and SA Tang and YP Zong and Q Peng, COMPUTATIONAL MATERIALS SCIENCE, 191, 110309 (2021). (DOI: 10.1016/j.commatsci.2021.110309) (abstract)
Nanoscale mechanical behavior of kaolinite under uniaxial strain conditions, LL Zhang and YY Zheng and PC Wei and QF Diao and ZY Yin, APPLIED CLAY SCIENCE, 201, 105961 (2021). (DOI: 10.1016/j.clay.2020.105961) (abstract)
Defects in Graphene/h-BN Planar Heterostructures: Insights into the Interfacial Thermal Transport Properties, WJ Yao and L Fan, NANOMATERIALS, 11, 500 (2021). (DOI: 10.3390/nano11020500) (abstract)
The Role of Hydrogen on the Behavior of Intergranular Cracks in Bicrystalline alpha-Fe Nanowires, JQ Li and C Lu and L Wang and LQ Pei and A Godbole and G Michal, NANOMATERIALS, 11, 294 (2021). (DOI: 10.3390/nano11020294) (abstract)
The Effect of Edge Mode on Mass Sensing for Strained Graphene Resonators, X Xiao and SC Fan and C Li, MICROMACHINES, 12, 189 (2021). (DOI: 10.3390/mi12020189) (abstract)
Effect of Annealing-Induced Tensions on the Mechanical Failure of Copper/Copper Interface in Wafer-to-Wafer Hybrid Bonding, M Ghaemi and M Jafary-Zadeh, ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 10, 024008 (2021). (DOI: 10.1149/2162-8777/abe590) (abstract)
A Discrete Multi-Physics Model to Simulate Fluid Structure Interaction and Breakage of Capsules Filled with Liquid under Coaxial Load, IN Ruiz-Riancho and A Alexiadis and ZB Zhang and AG Hernandez, PROCESSES, 9, 354 (2021). (DOI: 10.3390/pr9020354) (abstract)
Pre-existing bilayer stresses modulate triglyceride accumulation in the ER versus lipid droplets, V Zoni and R Khaddaj and P Campomanes and AR Thiam and R Schneiter and S Vanni, ELIFE, 10, e62886 (2021). (DOI: 10.7554/eLife.62886) (abstract)
Ultrahigh Ballistic Resistance of Twisted Bilayer Graphene, Q Peng and S Peng and Q Cao, CRYSTALS, 11, 206 (2021). (DOI: 10.3390/cryst11020206) (abstract)
Simulation methods of cotton pyrolysis based on ReaxFF and the in fl uence of volatile removal ratio on volatile evolution and char formation, A Batuer and DZ Chen and XC He and Z Huang, CHEMICAL ENGINEERING JOURNAL, 405, 126633 (2021). (DOI: 10.1016/j.cej.2020.126633) (abstract)
Confinement Effect on Heterogeneous Electron Transfer in Aqueous Solutions inside Conducting Nanotubes, SA Shermukhamedov and RR Nazmutdinov and MD Bronshtein and M Probst, CHEMELECTROCHEM, 8, 563-569 (2021). (DOI: 10.1002/celc.202001569) (abstract)
Thermal vibration of circular single-layered MoS2 predicted by the circular Mindlin plate model, YQ Zhang and LF Wang, AIP ADVANCES, 11, 025328 (2021). (DOI: 10.1063/5.0038066) (abstract)
Numerical study of the phase behavior of rod-like colloidal particles with attractive tips, JT Jack and PC Millett, AIP ADVANCES, 11, 025030 (2021). (DOI: 10.1063/5.0035565) (abstract)
Interface and Interphase in Polymer Nanocomposites with Bare and Core- Shell Gold Nanoparticles, AJ Power and IN Remediakis and V Harmandaris, POLYMERS, 13, 541 (2021). (DOI: 10.3390/polym13040541) (abstract)
Tuning Thermal Conductivity in Si Nanowires with Patterned Structures, GP Zhu and CW Zhao and XW Wang and J Wang, CHINESE PHYSICS LETTERS, 38, 024401 (2021). (DOI: 10.1088/0256-307X/38/2/024401) (abstract)
Formation and Growth of Nuclei of the Stable Crystalline Phase in a Supercooled Yukawa Liquid, VV Reshetnyak and OB Reshetnyak and AV Filippov, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 132, 277-284 (2021). (DOI: 10.1134/S1063776121020047) (abstract)
Metadynamics Study of the Crystallization of Supercooled Lennard-Jones Liquids, VG Baidakov and EO Rozanov and SP Protsenko, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 95, 403-405 (2021). (DOI: 10.1134/S0036024421020059) (abstract)
Microporous Polymers Reinforced with Inherent Conjugation for Organic Solvent Nanofiltration, S Basak, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 95, 380-382 (2021). (DOI: 10.1134/S0036024421020060) (abstract)
Temperature-dependent deformation processes in two-phase TiAl + Ti3Al nano-polycrystalline alloys, PT Li and YQ Yang and V Koval and JX Chen and X Luo and W Zhang and BW Wang and HX Yan, MATERIALS & DESIGN, 199, 109422 (2021). (DOI: 10.1016/j.matdes.2020.109422) (abstract)
Ensemble fluctuations matter for variances of macroscopic variables, G George and L Klochko and AN Semenov and J Baschnagel and JP Wittmer, EUROPEAN PHYSICAL JOURNAL E, 44, 13 (2021). (DOI: 10.1140/epje/s10189-020-00004-7) (abstract)
Multiscale Fracture of Ti-Al-N Coatings under Uniaxial Tension, AR Shugurov and AV Panin and AI Dmitriev and AY Nikonov, PHYSICAL MESOMECHANICS, 24, 185-195 (2021). (DOI: 10.1134/S1029959921020089) (abstract)
Effects of high temperature on the mechanical behavior of calcium silicate hydrate under uniaxial tension and compression, Y Zhang and Q Chen and JW Ju and M Bauchy, INTERNATIONAL JOURNAL OF DAMAGE MECHANICS, 30, 987-1011 (2021). (DOI: 10.1177/1056789521991873) (abstract)
Statistical Characterization of the Yield Stress of Nanoparticles, L Yang and JJ Bian and WK Yuan and GF Wang, ACTA MECHANICA SOLIDA SINICA, 34, 149-156 (2021). (DOI: 10.1007/s10338-020-00212-w) (abstract)
Molecular dynamics investigation on the interfacial shear creep between carbon fiber and epoxy matrix, LH Tam and JQ Jiang and ZC Yu and J Orr and C Wu, APPLIED SURFACE SCIENCE, 537, 148013 (2021). (DOI: 10.1016/j.apsusc.2020.148013) (abstract)
Effects of H-2 pre-etching on BN seed morphology and induced graphene synthesis on Cu substrate: A theoretical study, XC Sun and XY Luo and YL Li and FP Yu and X Zhao and L Yang, APPLIED SURFACE SCIENCE, 537, 148093 (2021). (DOI: 10.1016/j.apsusc.2020.148093) (abstract)
Galvanic oxidation of bimetallic Zn-Fe nanoparticles for oxygen scavenging, A Castro and I Carvalho and L Marques and PJ Ferreira and A Cavaleiro and S Carvalho and VS Calderon, APPLIED SURFACE SCIENCE, 537, 147896 (2021). (DOI: 10.1016/j.apsusc.2020.147896) (abstract)
Self-accommodated defect structures modifying the growth of Laves phase, T Yang and Y Kong and JB Lu and ZJ Zhang and MJ Yang and N Yan and K Li and Y Du, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 62, 203-213 (2021). (DOI: 10.1016/j.jmst.2020.05.042) (abstract)
Deposited Mono-component Cu Metallic Glass: A Molecular Dynamics Study, Y Yu, MATERIALS TODAY COMMUNICATIONS, 26, 102083 (2021). (DOI: 10.1016/j.mtcomm.2021.102083) (abstract)
Outstanding sintering resistance in pyrochlore-type La-2(Zr0.7Ce0.3)(2)O-7 for thermal barrier coatings material, JW Che and XZ Wang and XY Liu and GY Liang and SL Zhang, CERAMICS INTERNATIONAL, 47, 6996-7004 (2021). (DOI: 10.1016/j.ceramint.2020.11.050) (abstract)
Interaction of a dislocation pileup with {332} tilt grain boundary in bcc metals studied by MD simulations, N Kvashin and N Anento and D Terentyev and A Bakaev and A Serra, PHYSICAL REVIEW MATERIALS, 5, 013605 (2021). (DOI: 10.1103/PhysRevMaterials.5.013605) (abstract)
Deep learning of accurate force field of ferroelectric HfO2, J Wu and YZ Zhang and LF Zhang and S Liu, PHYSICAL REVIEW B, 103, 024108 (2021). (DOI: 10.1103/PhysRevB.103.024108) (abstract)
The interaction of proton irradiation with Zr textured microstructure, A Adrych-Brunning and CP Race, JOURNAL OF NUCLEAR MATERIALS, 547, 152808 (2021). (DOI: 10.1016/j.jnucmat.2021.152808) (abstract)
The thermal transport characterization of borophene: A molecular dynamics study, A Noroozi and N Malih and J Davoodi, COMPUTATIONAL MATERIALS SCIENCE, 190, 110302 (2021). (DOI: 10.1016/j.commatsci.2021.110302) (abstract)
Zeolitic imidazolate frameworks as capacitive deionization electrodes for water desalination and Cr(VI) adsorption: A molecular simulation study, TZX Hong and M Dahanayaka and B Liu and AWK Law and K Zhou, APPLIED SURFACE SCIENCE, 546, 149080 (2021). (DOI: 10.1016/j.apsusc.2021.149080) (abstract)
MWCNT-based surfaces with tunable wettability obtained by He+ ion irradiation, AP Evseev and EA Vorobyeva and YV Balakshin and KD Kushkina and AV Stepanov and VS Chernysh and NG Chechenin and AA Shemukhin, SURFACES AND INTERFACES, 23, 100955 (2021). (DOI: 10.1016/j.surfin.2021.100955) (abstract)
Relative Resolution: A Computationally Efficient Implementation in LAMMPS, M Chaimovich and A Chaimovich, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 1045-1059 (2021). (DOI: 10.1021/acs.jctc.0c01003) (abstract)
Understanding the Impedance of CNOs-Graphene hybrid electrode through both experimental and simulated electrochemical impedance spectrum, K Ma and BY Qin and XW Wang, ELECTROCHIMICA ACTA, 371, 137839 (2021). (DOI: 10.1016/j.electacta.2021.137839) (abstract)
Hydrogen abstraction/addition reactions in soot surface growth, QZ Chu and BL Shi and HY Wang and DP Chen and LJ Liao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3071-3086 (2021). (DOI: 10.1039/d0cp06406h) (abstract)
Thermodynamic driving force in the formation of hexagonal-diamond Si and Ge nanowires, E Scalise and A Sarikov and L Barbisan and A Marzegalli and DB Migas and F Montalenti and L Miglio, APPLIED SURFACE SCIENCE, 545, 148948 (2021). (DOI: 10.1016/j.apsusc.2021.148948) (abstract)
Precise Molecular-Level Modification of Nafion with Bismuth Oxide Clusters for High-performance Proton-Exchange Membranes, BL Liu and B Hu and J Du and DM Cheng and HY Zang and X Ge and HQ Tan and YH Wang and XZ Duan and Z Jin and W Zhang and YG Li and ZM Su, ANGEWANDTE CHEMIE- INTERNATIONAL EDITION, 60, 6076-6085 (2021). (DOI: 10.1002/anie.202012079) (abstract)
Melting mechanism of Pt-Pd-Rh-Co high entropy alloy nanoparticle: An insight from molecular dynamics simulation, SP Ju and IJ Lee and HY Chen, JOURNAL OF ALLOYS AND COMPOUNDS, 858, 157681 (2021). (DOI: 10.1016/j.jallcom.2020.157681) (abstract)
Deep learning for characterizing the self-assembly of three-dimensional colloidal systems, J O'Leary and RF Mao and EJ Pretti and JA Paulson and J Mittal and A Mesbah, SOFT MATTER, 17, 989-999 (2021). (DOI: 10.1039/d0sm01853h) (abstract)
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Effectiveness of coarse graining degree and speedup on the dynamic properties of homopolymer, LJ Liao and CY Meng and CG Huang, JOURNAL OF MOLECULAR MODELING, 27, 55 (2021). (DOI: 10.1007/s00894-020-04661-5) (abstract)
Atomistic insight into the effects of order, disorder and their interface on defect evolution, SJ Zhao and D Chen and G Yeli and JJ Kai, JOURNAL OF ALLOYS AND COMPOUNDS, 859, 157770 (2021). (DOI: 10.1016/j.jallcom.2020.157770) (abstract)
Investigation of triple-coalescence behaviors for comprehensively understanding the structural evolution of coalesced TiAl droplets from an atomic-level view, T Li and JW Li and M Yan and LS Zhang and CR Fu and Y Ruan and H Li, JOURNAL OF ALLOYS AND COMPOUNDS, 859, 157791 (2021). (DOI: 10.1016/j.jallcom.2020.157791) (abstract)
Dislocation cross-slip in precipitation hardened Mg-Nd alloys, ZH Huang and CM Yang and JE Allison and L Qi and A Misra, JOURNAL OF ALLOYS AND COMPOUNDS, 859, 157858 (2021). (DOI: 10.1016/j.jallcom.2020.157858) (abstract)
Simulating the fabrication of aluminium oxide tunnel junctions, MJ Cyster and JS Smith and N Vogt and G Opletal and SP Russo and JH Cole, NPJ QUANTUM INFORMATION, 7, 12 (2021). (DOI: 10.1038/s41534-020-00360-4) (abstract)
Role of Nanoscale Interfacial Proximity in Contact Freezing in Water, S Hussain and A Haji-Akbari, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 2272-2284 (2021). (DOI: 10.1021/jacs.0c10663) (abstract)
Crystallization of the P3Sn4 Phase upon Cooling P2Sn5 Liquid by Molecular Dynamics Simulation Using a Machine Learning Interatomic Potential, C Zhang and Y Sun and HD Wang and F Zhang and TQ Wen and KM Ho and CZ Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 3127-3133 (2021). (DOI: 10.1021/acs.jpcc.0c08873) (abstract)
Locomotion of the C-60-based nanomachines on graphene surfaces, SM Mofidi and HN Pishkenari and MR Ejtehadi and AV Akimov, SCIENTIFIC REPORTS, 11, 2576 (2021). (DOI: 10.1038/s41598-021-82280-7) (abstract)
Dipolar relaxation in thin films of supramolecular stacks of benzenecarboxamides and insights to enhance their ferroelectric characteristics, DB Korlepara and S Balasubramanian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3152-3159 (2021). (DOI: 10.1039/d0cp05239f) (abstract)
Non-uniqueness of critical solid fraction considering boundary conditions and strain-rate effects, MZ Xu and ZX Zhang and X Huang and KJ Hanley, PARTICUOLOGY, 54, 37-49 (2021). (DOI: 10.1016/j.partic.2020.04.001) (abstract)
A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). I. General theory and model, J Jin and YN Han and AJ Pak and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 154, 044104 (2021). (DOI: 10.1063/5.0026651) (abstract)
A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). II. Temperature transferability and structural properties at low temperature, J Jin and AJ Pak and YN Han and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 154, 044105 (2021). (DOI: 10.1063/5.0026652) (abstract)
Quantitative bridging between full-atomistic and bead-spring models for polybutadiene and poly(butadiene-styrene) copolymers, A Baba and Y Masubuchi, JOURNAL OF CHEMICAL PHYSICS, 154, 044901 (2021). (DOI: 10.1063/5.0036555) (abstract)
Atomic Scale Characterization of Fluxional Cation Behavior on Nanoparticle Surfaces: Probing Oxygen Vacancy Creation/Annihilation at Surface Sites, EL Lawrence and BDA Levin and T Boland and SLY Chang and PA Crozier, ACS NANO, 15, 2624-2634 (2021). (DOI: 10.1021/acsnano.0c07584) (abstract)
Stability and mobility of tungsten clusters on tungsten (110) surface: Ab initio and atomistic simulations, L Yang and D Perez and BD Wirth, SURFACE SCIENCE, 707, 121806 (2021). (DOI: 10.1016/j.susc.2021.121806) (abstract)
High-Throughput 3D Ensemble Characterization of Individual Core-Shell Nanoparticles with X-ray Free Electron Laser Single-Particle Imaging, DH Cho and Z Shen and Y Ihm and DH Wi and C Jung and D Nam and S Kim and SY Park and KS Kim and D Sung and H Lee and JY Shin and J Hwang and SY Lee and SY Lee and SW Han and DY Noh and ND Loh and CY Song, ACS NANO, 15, 4066-4076 (2021). (DOI: 10.1021/acsnano.0c07961) (abstract)
The atomic interactions between Histone and 3LPT protein using an equilibrium molecular dynamics simulation, M Ibrahim and T Saeed and M Hekmatifar and R Sabetvand and YM Chu and D Toghraie and TG Iran, JOURNAL OF MOLECULAR LIQUIDS, 328, 115397 (2021). (DOI: 10.1016/j.molliq.2021.115397) (abstract)
Understanding Structural and Transport Properties of Dissolved Li2S8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations, TY Hu and YL Wang and F Huo and HY He and SJ Zhang, CHEMPHYSCHEM, 22, 419-429 (2021). (DOI: 10.1002/cphc.202000555) (abstract)
Simulation of pandemics in real cities: enhanced and accurate digital laboratories, A Alexiadis and A Albano and A Rahmat and M Yildiz and A Kefal and M Ozbulut and N Bakirci and DA Garzon-Alvarado and CA Duque- Daza and JH Eslava-Schmalbach, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 477, 20200653 (2021). (DOI: 10.1098/rspa.2020.0653) (abstract)
Mode Coarsening or Fracture: Energy Transfer Mechanisms in Dynamic Buckling of Rods, E Villermaux and K Keremidis and N Vandenberghe and MJA Qomi and FJ Ulm, PHYSICAL REVIEW LETTERS, 126, 045501 (2021). (DOI: 10.1103/PhysRevLett.126.045501) (abstract)
Quantification of the Role of Chemical Desorption in Molecular Clouds, A Fredon and AK Radchenko and HM Cuppen, ACCOUNTS OF CHEMICAL RESEARCH, 54, 745-753 (2021). (DOI: 10.1021/acs.accounts.0c00636) (abstract)
Molecular Dynamics Simulations of Self-Healing Topological Copolymers with a Comblike Structure, Y Fang and TK Yue and S Li and ZY Zhang and J Liu and LQ Zhang, MACROMOLECULES, 54, 1095-1105 (2021). (DOI: 10.1021/acs.macromol.0c02056) (abstract)
Low energy atomic traps sluggardize the diffusion in compositionally complex refractory alloys, A Roy and J Munshi and G Balasubramanian, INTERMETALLICS, 131, 107106 (2021). (DOI: 10.1016/j.intermet.2021.107106) (abstract)
Negative Poisson's ratio in graphene Miura origami, FC Meng and SY Chen and WY Zhang and PF Ou and J Zhang and C Chen and J Song, MECHANICS OF MATERIALS, 155, 103774 (2021). (DOI: 10.1016/j.mechmat.2021.103774) (abstract)
Structural Evolution of High-Rank Coals during Coalification and Graphitization: X-ray Diffraction, Raman Spectroscopy, High-Resolution Transmission Electron Microscopy, and Reactive Force Field Molecular Dynamics Simulation Study, S Zhang and BT Song and CX Cao and H Zhang and QF Liu and K Li and BJ Teppen, ENERGY & FUELS, 35, 2087-2097 (2021). (DOI: 10.1021/acs.energyfuels.0c03649) (abstract)
An algorithm for estimating kinetic parameters of atomistic rare events using finite-time temperature programmed molecular dynamics trajectories, S Shivpuje and M Kumawat and A Chatterjee, COMPUTER PHYSICS COMMUNICATIONS, 262, 107828 (2021). (DOI: 10.1016/j.cpc.2021.107828) (abstract)
Extraordinary impact resistance of carbon nanotube film with crosslinks under micro-ballistic impact, KL Xiao and XD Lei and YY Chen and Q An and DM Hu and C Wang and XQ Wu and CG Huang, CARBON, 175, 478-489 (2021). (DOI: 10.1016/j.carbon.2021.01.009) (abstract)
Compound influence of topological defects and heteroatomic inclusions on the mechanical properties of SWCNTs, A Roy and KK Gupta and S Naskar and T Mukhopadhyay and S Dey, MATERIALS TODAY COMMUNICATIONS, 26, 102021 (2021). (DOI: 10.1016/j.mtcomm.2021.102021) (abstract)
EZFF: Python library for multi-objective parameterization and uncertainty quantification of interatomic forcefields for molecular dynamics, A Krishnamoorthy and A Mishra and D Kamal and S Hong and K Nomura and S Tiwari and A Nakano and R Kalia and R Ramprasad and P Vashishta, SOFTWAREX, 13, 100663 (2021). (DOI: 10.1016/j.softx.2021.100663) (abstract)
Crack Mechanism of Al@Al2O3 Nanoparticles in Hot Energetic Materials, K Zhong and LL Niu and G Li and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 2770-2778 (2021). (DOI: 10.1021/acs.jpcc.0c10479) (abstract)
Stability of native point defects in alpha-Al2O3 under aqueous electrochemical conditions, A Sundar and L Qi, JOURNAL OF APPLIED ELECTROCHEMISTRY, 51, 639-651 (2021). (DOI: 10.1007/s10800-020-01526-w) (abstract)
Molecular Insights into the Mechanical Properties of Polymer-Fullerene Bulk Heterojunctions for Organic Photovoltaic Applications, Y Yoshimoto and S Sugiyama and S Shimada and T Kaneko and S Takagi and I Kinefuchi, MACROMOLECULES, 54, 958-969 (2021). (DOI: 10.1021/acs.macromol.0c02278) (abstract)
Interfacial Compatibilization in Ternary Polymer Nanocomposites: Comparing Theory and Experiments, SM Maguire and NM Krook and A Kulshreshtha and CR Bilchak and R Brosnan and AM Pana and P Rannou and M Marechal and K Ohno and A Jayaraman and RJ Composto, MACROMOLECULES, 54, 797-811 (2021). (DOI: 10.1021/acs.macromol.0c02345) (abstract)
Computational Reverse-Engineering Analysis of Scattering Experiments (CREASE) on Amphiphilic Block Polymer Solutions: Cylindrical and Fibrillar Assembly, MG Wessels and A Jayaraman, MACROMOLECULES, 54, 783-796 (2021). (DOI: 10.1021/acs.macromol.0c02265) (abstract)
Coarse-Grained Molecular Dynamics Simulation of Perfluorosulfonic Acid Polymer in Water-Ethanol Mixtures, AT Kuo and S Urata and K Nakabayashi and H Watabe and S Honmura, MACROMOLECULES, 54, 609-620 (2021). (DOI: 10.1021/acs.macromol.0c02364) (abstract)
Probing High-Pressure Structural Evolution in Polyurea with In Situ Energy-Dispersive X-ray Diffraction and Molecular Dynamics Simulations, T Eastmond and J Hu and V Alizadeh and R Hrubiak and J Oswald and A Amirkhizi and P Peralta, MACROMOLECULES, 54, 597-608 (2021). (DOI: 10.1021/acs.macromol.0c02266) (abstract)
Wetting Dynamics on Solvophilic, Soft, Porous, and Responsive Surfaces, SA Etha and PR Desai and HS Sachar and S Das, MACROMOLECULES, 54, 584-596 (2021). (DOI: 10.1021/acs.macromol.0c02234) (abstract)
Sieving RNA 3D Structures with SHAPE and Evaluating Mechanisms Driving Sequence-Dependent Reactivity Bias, T Hurst and SJ Chen, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1156-1166 (2021). (DOI: 10.1021/acs.jpcb.0c11365) (abstract)
RNA Pore Translocation with Static and Periodic Forces: Effect of Secondary and Tertiary Elements on Process Activation and Duration, M Becchi and P Chiarantoni and A Suma and C Micheletti, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1098-1106 (2021). (DOI: 10.1021/acs.jpcb.0c09966) (abstract)
Multiple stable dynamic responses based on interlayer and edge coupling effect in carbon nanotube transmission system, RS Zhao and H Yin and L Wang and Q Yue, COMPUTATIONAL MATERIALS SCIENCE, 190, 110305 (2021). (DOI: 10.1016/j.commatsci.2021.110305) (abstract)
Effect of incident angle on the microstructure proprieties of Cu thin film deposited on Si (001) substrate, H Mes-adi and K Saadouni and M Mazroui, THIN SOLID FILMS, 721, 138553 (2021). (DOI: 10.1016/j.tsf.2021.138553) (abstract)
An Implementation of Replica Exchange with Dynamical Scaling for Efficient Large-Scale Simulations, SW Rick and GJ Schwing and CM Summa, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 810-818 (2021). (DOI: 10.1021/acs.jcim.0c01236) (abstract)
Ion Adsorption at Solid/Water Interfaces: Establishing the Coupled Nature of Ion-Solid and Water-Solid Interactions, RP Misra and D Blankschtein, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 2666-2679 (2021). (DOI: 10.1021/acs.jpcc.0c09855) (abstract)
The effect of surface structure and arrangement on wettability of substrate surface, PY Wang and L He and ZQ Wang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 614, 126165 (2021). (DOI: 10.1016/j.colsurfa.2021.126165) (abstract)
Universal Strength Scaling in Carbon Nanotube Bundles with Frictional Load Transfer, N Gupta and JM Alred and ES Penev and BI Yakobson, ACS NANO, 15, 1342-1350 (2021). (DOI: 10.1021/acsnano.0c08588) (abstract)
Strengthening and Toughening Hierarchical Nanocellulose via Humidity- Mediated Interface, YZ Hou and QF Guan and J Xia and ZC Ling and ZZ He and ZM Han and HB Yang and P Gu and YB Zhu and SH Yu and HA Wu, ACS NANO, 15, 1310-1320 (2021). (DOI: 10.1021/acsnano.0c08574) (abstract)
Unified Description of the Specific Heat of Ionic Bulk Materials Containing Nanoparticles, E Leonardi and A Floris and S Bose and B D'Aguanno, ACS NANO, 15, 563-574 (2021). (DOI: 10.1021/acsnano.0c05892) (abstract)
Revealing twinning from triple lines in nanocrystalline copper via molecular dynamics simulation and experimental observation, SL Liu and J Yin and YH Zhao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 11, 342-350 (2021). (DOI: 10.1016/j.jmrt.2021.01.033) (abstract)
Viscometric flow of dense granular materials under controlled pressure and shear stress, I Srivastava and LE Silbert and GS Grest and JB Lechman, JOURNAL OF FLUID MECHANICS, 907, A18 (2021). (DOI: 10.1017/jfm.2020.811) (abstract)
Resistance to fracture in the glassy solid electrolyte Lipon, S Kalnaus and AS Westover and M Kornbluth and E Herbert and NJ Dudney, JOURNAL OF MATERIALS RESEARCH, 36, 787-796 (2021). (DOI: 10.1557/s43578-020-00098-x) (abstract)
The effects of nanoscale nuclei on cavitation, Z Gao and WX Wu and B Wang, JOURNAL OF FLUID MECHANICS, 911, A20 (2021). (DOI: 10.1017/jfm.2020.1049) (abstract)
Metadynamics simulations of strontium-vacancy diffusion in SrTiO3, HJ Heelweg and RA De Souza, PHYSICAL REVIEW MATERIALS, 5, 013804 (2021). (DOI: 10.1103/PhysRevMaterials.5.013804) (abstract)
Organic Photovoltaics: Understanding the Preaggregation of Polymer Donors in Solution and Its Morphological Impact, TH Wang and JL Bredas, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 1822-1835 (2021). (DOI: 10.1021/jacs.0c09542) (abstract)
Moire pattern at graphene/Al (111) interface: Experiment and simulation, S Zhang and DJ He and P Huang and F Wang, MATERIALS & DESIGN, 201, 109509 (2021). (DOI: 10.1016/j.matdes.2021.109509) (abstract)
Molecular simulation of polyether amines intercalation into Na- montmorillonite interlayer as clay-swelling inhibitors, H Mao and Y Huang and JZ Luo and MS Zhang, APPLIED CLAY SCIENCE, 202, 105991 (2021). (DOI: 10.1016/j.clay.2021.105991) (abstract)
Distilling nanoscale heterogeneity of amorphous silicon using tip- enhanced Raman spectroscopy (TERS) via multiresolution manifold learning, G Yang and X Li and YQ Cheng and MC Wang and D Ma and AP Sokolov and SV Kalinin and GM Veith and J Nanda, NATURE COMMUNICATIONS, 12, 578 (2021). (DOI: 10.1038/s41467-020-20691-2) (abstract)
On the lubrication of rough copper surfaces with graphene, JJ Bian and L Nicola, TRIBOLOGY INTERNATIONAL, 156, 106837 (2021). (DOI: 10.1016/j.triboint.2020.106837) (abstract)
A theoretical study for isopiestic equilibrium mixtures of ionic liquid 1+ionic liquid 2+water systems, S Shokri and R Sadeghi and S Ebrahimi, JOURNAL OF MOLECULAR LIQUIDS, 328, 115280 (2021). (DOI: 10.1016/j.molliq.2021.115280) (abstract)
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Atomic interactions between rock substrate and water-sand mixture with and without graphene nanosheets via molecular dynamics simulation, A Mosavi and M Hekmatifar and D Toghraie and R Sabetvand and A Alizadeh and Z Sadeghi and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 323, 114610 (2021). (DOI: 10.1016/j.molliq.2020.114610) (abstract)
Gas supersaturation and diffusion joint controlled CH4 nanobubble evolution during hydrate dissociation, C Chen and WF Hu and L Yang and JF Zhao and YC Song, JOURNAL OF MOLECULAR LIQUIDS, 323, 114614 (2021). (DOI: 10.1016/j.molliq.2020.114614) (abstract)
Interaction mechanism of an edge dislocation with a void in Fe-Ni-Cr concentrated solid-solution alloy, YK Dou and H Cao and XF He and J Gao and JL Cao and W Yang, JOURNAL OF ALLOYS AND COMPOUNDS, 857, 157556 (2021). (DOI: 10.1016/j.jallcom.2020.157556) (abstract)
Microscopic mechanism of radionuclide Cs retention in Al containing C-S-H nanopores, E Duque-Redondo and K Yamada and JS Dolado and H Manzano, COMPUTATIONAL MATERIALS SCIENCE, 190, 110312 (2021). (DOI: 10.1016/j.commatsci.2021.110312) (abstract)
An atomistically-informed phase-field model for quantifying the effect of hydrogen on the evolution of dislocations in FCC metals, ZQ Zheng and JW Chen and YX Zhu and L Zhao and MS Huang and S Liang and ZH Li, INTERNATIONAL JOURNAL OF PLASTICITY, 138, 102937 (2021). (DOI: 10.1016/j.ijplas.2021.102937) (abstract)
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Fracture mechanics of polycrystalline beryllium oxide nanosheets: A theoretical basis, MZ Dehaghani and A Salmankhani and AH Mashhadzadeh and S Habibzadeh and O Abida and MR Saeb, ENGINEERING FRACTURE MECHANICS, 244, 107552 (2021). (DOI: 10.1016/j.engfracmech.2021.107552) (abstract)
Interaction of high-intensity focused ultrasound with polymers at the atomistic scale, KY Peng and S Shahab and R Mirzaeifar, NANOTECHNOLOGY, 32, 045707 (2021). (DOI: 10.1088/1361-6528/abbfd2) (abstract)
In silico design, building and gas adsorption of nano-porous graphene scaffolds, L Bellucci and F Delfino and V Tozzini, NANOTECHNOLOGY, 32, 045704 (2021). (DOI: 10.1088/1361-6528/abbe57) (abstract)
Novel adjustable monolayer carbon nitride membranes for high- performance saline water desalination, M Mehrdad and A Moosavi, NANOTECHNOLOGY, 32, 045706 (2021). (DOI: 10.1088/1361-6528/abb6a6) (abstract)
Simulated mechanical properties of finite-size graphene nanoribbons, E Aparicio and E Tangarife and F Munoz and RI Gonzalez and FJ Valencia and C Careglio and EM Bringa, NANOTECHNOLOGY, 32, 045709 (2021). (DOI: 10.1088/1361-6528/abc036) (abstract)
A hierarchical, spherical harmonic-based approach to simulate abradable, irregularly shaped particles in DEM, R Capozza and KJ Hanley, POWDER TECHNOLOGY, 378, 528-537 (2021). (DOI: 10.1016/j.powtec.2020.10.015) (abstract)
Influence of hydrogenation on the mechanical properties of Pd nanoparticles, JJ Bian and L Yang and WK Yuan and GF Wang, RSC ADVANCES, 11, 3115-3124 (2021). (DOI: 10.1039/d0ra08974e) (abstract)
dynasor-A Tool for Extracting Dynamical Structure Factors and Current Correlation Functions from Molecular Dynamics Simulations, E Fransson and M Slabanja and P Erhart and G Wahnstrom, ADVANCED THEORY AND SIMULATIONS, 4, 2000240 (2021). (DOI: 10.1002/adts.202000240) (abstract)
The Origin of Activation of Non-basal Slip in Mg-Ce Dilute Alloy: An Atomistic Simulation Study, JK Lee and BJ Lee, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 52, 964-974 (2021). (DOI: 10.1007/s11661-020-06128-x) (abstract)
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First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles, R Morad and M Akbari and P Rezaee and A Koochaki and M Maaza and Z Jamshidi, SCIENTIFIC REPORTS, 11, 2131 (2021). (DOI: 10.1038/s41598-021-81617-6) (abstract)
Iterative Cup Overlapping: An Efficient Identification Algorithm for Cage Structures of Amorphous Phase Hydrates, YC Hao and Z Xu and S Du and XF Yang and TJ Ding and BW Wang and JF Xu and J Zhang and HQ Yin, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1282-1292 (2021). (DOI: 10.1021/acs.jpcb.0c08964) (abstract)
A novel method of determining interatomic potential for Al and Al-Li alloys and studying strength of Al-Al3Li interphase using evolutionary algorithms, S Roy and A Dutta and N Chakraborti, COMPUTATIONAL MATERIALS SCIENCE, 190, 110258 (2021). (DOI: 10.1016/j.commatsci.2020.110258) (abstract)
Strain-Induced Spectral Red-Shifting from Nanoscale Frustum Arrays Fabricated over InGaN/GaN Quantum Wells for Light-Emitting Applications, WY Fu and HW Choi, ACS APPLIED NANO MATERIALS, 4, 666-672 (2021). (DOI: 10.1021/acsanm.0c02939) (abstract)
Enhanced Gas Recovery in Kerogen Pyrolytic Pore Network: Molecular Simulations and Theoretical Analysis, HY Xu and H Yu and JC Fan and J Xia and FC Wang and HA Wu, ENERGY & FUELS, 35, 2253-2267 (2021). (DOI: 10.1021/acs.energyfuels.0c04137) (abstract)
Understanding femtosecond laser internal scribing of diamond by atomic simulation: Phase transition, structure and property, JG Zhao and C Zhang and F Liu and GJ Cheng, CARBON, 175, 352-363 (2021). (DOI: 10.1016/j.carbon.2021.01.111) (abstract)
Dynamic fluid states in organic-inorganic nanocomposite: Implications for shale gas recovery and CO2 sequestration, L Huang and W Zhou and H Xu and L Wang and J Zou and QM Zhou, CHEMICAL ENGINEERING JOURNAL, 411, 128423 (2021). (DOI: 10.1016/j.cej.2021.128423) (abstract)
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Testing the isomorph invariance of the bridge functions of Yukawa one- component plasmas, FL Castello and P Tolias and JC Dyre, JOURNAL OF CHEMICAL PHYSICS, 154, 034501 (2021). (DOI: 10.1063/5.0036226) (abstract)
Particle-based Ising model, Q Novinger and A Suma and D Sigg and G Gonnella and V Carnevale, PHYSICAL REVIEW E, 103, 012125 (2021). (DOI: 10.1103/PhysRevE.103.012125) (abstract)
Thermal conductivity of aqueous solutions of reline, ethaline, and glyceline deep eutectic solvents; a molecular dynamics simulation study, AT Celebi and TJH Vlugt and OA Moultos, MOLECULAR PHYSICS, 119, e1876263 (2021). (DOI: 10.1080/00268976.2021.1876263) (abstract)
Parametrization of the Fe-O-water cross-interaction for a more accurate Fe3O4/water interface model and its application to a spherical Fe3O4 nanoparticle of realistic size, P Siani and E Bianchetti and HS Liu and C Di Valentin, JOURNAL OF CHEMICAL PHYSICS, 154, 034702 (2021). (DOI: 10.1063/5.0035678) (abstract)
Thermal rectification in asymmetric two-phase nanowires, P Desmarchelier and A Tanguy and K Termentzidis, PHYSICAL REVIEW B, 103, 014202 (2021). (DOI: 10.1103/PhysRevB.103.014202) (abstract)
Parasitic crystallization of colloidal electrolytes: growing a metastable crystal from the nucleus of a stable phase, I Sanchez-Burgos and A Garaizar and C Vega and E Sanz and JR Espinosa, SOFT MATTER, 17 (2021). (DOI: 10.1039/d0sm01680b) (abstract)
Conformational and topological correlations in non-frustated triblock copolymers with homopolymers, N Buchanan and K Browka and L Ketcham and H Le and P Padmanabhan, SOFT MATTER, 17, 758-768 (2021). (DOI: 10.1039/d0sm01612h) (abstract)
Thermo-osmosis in hydrophilic nanochannels: mechanism and size effect, WQ Chen and M Sedighi and AP Jivkov, NANOSCALE, 13, 1696-1716 (2021). (DOI: 10.1039/d0nr06687g) (abstract)
The roles of density and oxygen concentration on the structure of silica aerogel: Insight from an atomistic study, GL Zhang and XY Shi and SJ Qin and GQ Qin and HY Wu and YF Duan and GT Zhang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 556, 120666 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120666) (abstract)
Mechanical properties and dislocation evolution of Cu-Fe interfaces from molecular dynamics simulation, YJ Shen and ST Mi and L Sun and LY Yang and HR Gong, MATERIALS CHEMISTRY AND PHYSICS, 262, 124270 (2021). (DOI: 10.1016/j.matchemphys.2021.124270) (abstract)
Hydroxyl Influence on Adsorption and Lubrication of an Ultrathin Aqueous Triblock Copolymer Lubricant, TD Ta and AK Tieu and BH Tran, LANGMUIR, 37, 1465-1479 (2021). (DOI: 10.1021/acs.langmuir.0c02987) (abstract)
Size-Sensitive Thermoelectric Properties of Electrolyte-Based Nanofluidic Systems, YK Jin and R Tao and S Luo and ZG Li, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 1144-1149 (2021). (DOI: 10.1021/acs.jpclett.0c03558) (abstract)
Dynamics of Human Serum Albumin Corona Formation on Gold Nanorods with Different Surface Ligands In Silico, N Azman and TX Nguyen and JCY Kah, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1181-1195 (2021). (DOI: 10.1021/acs.jpcb.0c09236) (abstract)
General method to sample systems in the microcanonical ensemble using Monte Carlo simulations, G Palma and A Riveros, EUROPEAN PHYSICAL JOURNAL B, 94, 23 (2021). (DOI: 10.1140/epjb/s10051-020-00022-6) (abstract)
Distribution and Transport of CO2 in Hydrated Hyperbranched Poly(ethylenimine) Membranes: A Molecular Dynamics Simulation Approach, KI Kim and R Lawler and HJ Moon and P Narayanan and MA Sakwa-Novak and CW Jones and SS Jang, ACS OMEGA, 6, 3390-3398 (2021). (DOI: 10.1021/acsomega.0c05923) (abstract)
Theoretical study of Na+ transport in the solid-state electrolyte Na3OBr based on deep potential molecular dynamics, HX Li and XY Zhou and YC Wang and H Jiang, INORGANIC CHEMISTRY FRONTIERS, 8, 425-432 (2021). (DOI: 10.1039/d0qi00921k) (abstract)
Transport of Shale Gas in Microporous/Nanoporous Media: Molecular to Pore-Scale Simulations, H Yu and HY Xu and JC Fan and YB Zhu and FC Wang and HA Wu, ENERGY & FUELS, 35, 911-943 (2021). (DOI: 10.1021/acs.energyfuels.0c03276) (abstract)
Semidefective Graphene/h-BN In-Plane Heterostructures: Enhancing Interface Thermal Conductance by Topological Defects, X Wu and Q Han, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 2748-2760 (2021). (DOI: 10.1021/acs.jpcc.0c10387) (abstract)
Effect of surface decoration on properties and drug release ability of nanogels, F Pinelli and F Pizzetti and A Rossetti and Z Posel and M Masi and A Sacchetti and P Posocco and F Rossi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 614, 126164 (2021). (DOI: 10.1016/j.colsurfa.2021.126164) (abstract)
Effects of surface modification of Nano-SiO2 imbedded in organic matrix on interfacial accumulation of water molecules: an atomistic simulation study, M Soleymanibrojeni and HW Shi and FC Liu and EH Han, SURFACES AND INTERFACES, 23, 100942 (2021). (DOI: 10.1016/j.surfin.2021.100942) (abstract)
When do short-range atomistic machine-learning models fall short?, S Yue and MC Muniz and MF Calegari Andrade and L Zhang and R Car and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 154, 034111 (2021). (DOI: 10.1063/5.0031215) (abstract)
Morphological aspect of crystal nucleation in wall-confined supercooled metallic film, EM Kirova and VV Pisarev, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 034003 (2021). (DOI: 10.1088/1361-648X/abba6b) (abstract)
Monitoring local order in the liquid-X interface, L Nowack and SA Rice, MOLECULAR PHYSICS, 119, e1875076 (2021). (DOI: 10.1080/00268976.2021.1875076) (abstract)
Quantifying the contributions of energy storage in a thermoset shape memory polymer with high stress recovery: A molecular dynamics study, CD Wick and AJ Peters and GQ Li, POLYMER, 213, 123319 (2021). (DOI: 10.1016/j.polymer.2020.123319) (abstract)
Investigation of the Gibbs-Thomson law under high pressure using all- atom simulation, A Shamloo and D Rodrigue and A Soldera, POLYMER, 213, 123321 (2021). (DOI: 10.1016/j.polymer.2020.123321) (abstract)
Intrinsic chain stiffness in flexible linear polymers under extreme confinement, J Kim and JM Kim and C Baig, POLYMER, 213, 123308 (2021). (DOI: 10.1016/j.polymer.2020.123308) (abstract)
Mode localization and suppressed heat transport in amorphous alloys, NW Lundgren and G Barbalinardo and D Donadio, PHYSICAL REVIEW B, 103, 024204 (2021). (DOI: 10.1103/PhysRevB.103.024204) (abstract)
Investigation on Designing Meltblown Fibers for the Filtering Layer of a Mask by Cross-Scale Simulations, J Shi and YZ Zou and JX Wang and XF Zeng and GW Chu and BC Sun and D Wang and JF Chen, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 60, 1962-1971 (2021). (DOI: 10.1021/acs.iecr.0c06232) (abstract)
Molecular Simulations of the Microstructure Evolution of Solid Electrolyte Interphase during Cyclic Charging/Discharging, PY Yang and CW Pao, ACS APPLIED MATERIALS & INTERFACES, 13, 5017-5027 (2021). (DOI: 10.1021/acsami.0c18783) (abstract)
Effects of Defect and Temperature on the Mechanical Performance of WS2: A Multiscale Analysis, HY Tang and D Hu and Z Cui and HY Ye and GQ Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 2680-2690 (2021). (DOI: 10.1021/acs.jpcc.0c09897) (abstract)
Pathways to controlled 3D deformation of graphene: Manipulating the motion of topological defects, E Annevelink and HT Johnson and E Ertekin, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 25, 100893 (2021). (DOI: 10.1016/j.cossms.2020.100893) (abstract)
The impact of high-velocity sand columns against rigid and deformable structures based on the smoothed particle hydrodynamics method, AM Salehizadeh and AR Shafiei, COMPUTERS & STRUCTURES, 246, 106462 (2021). (DOI: 10.1016/j.compstruc.2020.106462) (abstract)
Molecular dynamics simulations of homogeneous nucleation of liquid phase in highly supersaturated propylene glycol vapors, SN Maximoff and A Salehi and AA Rostami, JOURNAL OF AEROSOL SCIENCE, 154, 105743 (2021). (DOI: 10.1016/j.jaerosci.2020.105743) (abstract)
Rheological behaviour of shear thickening fluid of graphene oxide and SiO2 polyethylene glycol 400-based fluid with molecular dynamic simulation, M Zojaji and A Hydarinasab and SH Hashemabadi and M Mehranpour, MOLECULAR SIMULATION, 47, 317-325 (2021). (DOI: 10.1080/08927022.2021.1872786) (abstract)
Thermal conductivity of porous polycrystalline PbTe, JF Troncoso and P Chudzinski and TN Todorov and P Aguado-Puente and M Gruning and JJ Kohanoff, PHYSICAL REVIEW MATERIALS, 5, 014604 (2021). (DOI: 10.1103/PhysRevMaterials.5.014604) (abstract)
Energy-momentum conserving integration schemes for molecular dynamics, M Schiebl and I Romero, COMPUTATIONAL MECHANICS, 67, 915-935 (2021). (DOI: 10.1007/s00466-020-01971-6) (abstract)
Stone-Wales defects preserve hyperuniformity in amorphous two- dimensional networks, DY Chen and Y Zheng and L Liu and G Zhang and MH Chen and Y Jiao and HL Zhuang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2016862118 (2021). (DOI: 10.1073/pnas.2016862118) (abstract)
Local structure and distortions of mixed methane-carbon dioxide hydrates, BR Cladek and SM Everett and MT McDonnell and MG Tucker and DJ Keffer and CJ Rawn, COMMUNICATIONS CHEMISTRY, 4, 6 (2021). (DOI: 10.1038/s42004-020-00441-7) (abstract)
Unprecedented combination of strength and ductility in laser welded NiCoCr medium entropy alloy joints, ZY Zhu and SH Yan and H Chen and GQ Gou, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 803, 140501 (2021). (DOI: 10.1016/j.msea.2020.140501) (abstract)
Scalable monolayer-functionalized nanointerface for thermal conductivity enhancement in copper/diamond composite, B Xu and SW Hung and SQ Hu and C Shao and RL Guo and J Choi and T Kodama and FR Chen and J Shiomi, CARBON, 175, 299-306 (2021). (DOI: 10.1016/j.carbon.2021.01.018) (abstract)
Normal and anomalous self-healing mechanism of crystalline calcium silicate hydrates, R Dupuis and J Moon and Y Jeong and R Taylor and SH Kang and H Manzano and A Ayuela and PJM Monteiro and JS Dolado, CEMENT AND CONCRETE RESEARCH, 142, 106356 (2021). (DOI: 10.1016/j.cemconres.2021.106356) (abstract)
The effect of asperity geometry on the wear behaviour in sliding of an elliptical asperity, T Mishra and M de Rooij and DJ Schipper, WEAR, 470, 203615 (2021). (DOI: 10.1016/j.wear.2021.203615) (abstract)
Comparison of the effects of edge functionalized graphene oxide membranes on monovalent cation selectivity, RS Qiu and J Xiao and XD Chen and C Selomulya and XW Zhang and MW Woo, JOURNAL OF MEMBRANE SCIENCE, 620, 118892 (2021). (DOI: 10.1016/j.memsci.2020.118892) (abstract)
Insight of organic molecule dissolution and diffusion in cross-linked polydimethylsiloxane using molecular simulation, A Ahmad and SH Li and ZP Zhao, JOURNAL OF MEMBRANE SCIENCE, 620, 118863 (2021). (DOI: 10.1016/j.memsci.2020.118863) (abstract)
Atomic structure and electrical property of ionic liquids at the MoS2 electrode with varying interlayer spacing, MC Wang and YL Wang and MJ Li and SF Wang and HY He, JOURNAL OF MOLECULAR MODELING, 27, 41 (2021). (DOI: 10.1007/s00894-020-04644-6) (abstract)
Energetics of graphene origami and their "spatial resolution", Y Yang and ZH Zhang and ZL Hu and ES Penev and BI Yakobson, MRS BULLETIN, 46, 481-486 (2021). (DOI: 10.1557/s43577-020-00018-8) (abstract)
Effect of plasticity on nanoscale wear of third-body particles, JQ Hu and FP Yuan and XM Liu and YG Wei, TRIBOLOGY INTERNATIONAL, 155, 106739 (2021). (DOI: 10.1016/j.triboint.2020.106739) (abstract)
Influence of Complexing Additives on the Reversible Deposition/Dissolution of Magnesium in an Ionic Liquid, I Weber and J Ingenmey and J Schnaidt and B Kirchner and RJ Behm, CHEMELECTROCHEM, 8, 390-402 (2021). (DOI: 10.1002/celc.202001488) (abstract)
Atomistic insights on the pressure-induced multi-layer graphene to diamond-like structure transformation, P Geng and PS Branicio, CARBON, 175, 243-253 (2021). (DOI: 10.1016/j.carbon.2021.01.007) (abstract)
Molecular dynamics study of sessile ionic nanodroplet under external electric field, S Chatterjee and A Hens and KC Ghanta and G Biswas, CHEMICAL ENGINEERING SCIENCE, 229, 116143 (2021). (DOI: 10.1016/j.ces.2020.116143) (abstract)
{10(1)over-bar2} twinning in single-crystal titanium under shock loading, S Rawat and N Mitra, PHILOSOPHICAL MAGAZINE, 101, 836-850 (2021). (DOI: 10.1080/14786435.2021.1873449) (abstract)
On the role of the amphiphobic surface properties in droplet wetting behaviors via molecular dynamics simulation, H Dong and Y Zhou and C Zheng and JP Zhou, APPLIED SURFACE SCIENCE, 544, 148916 (2021). (DOI: 10.1016/j.apsusc.2020.148916) (abstract)
Stationary dislocation motion at stresses significantly below the Peierls stress: Example of shuffle screw and 60 degrees dislocations in silicon, H Chen and VI Levitas and LM Xiong and XC Zhang, ACTA MATERIALIA, 206, 116623 (2021). (DOI: 10.1016/j.actamat.2021.116623) (abstract)
Formation of {11(2)over-bar2} contraction twins in titanium through reversible martensitic phase transformation, AH Zahiri and J Ombogo and L Cao, SCRIPTA MATERIALIA, 195, 113694 (2021). (DOI: 10.1016/j.scriptamat.2020.113694) (abstract)
Body-centered-cubic to face-centered-cubic phase transformation of iron under compressive loading along 100 direction, HX Xie and T Ma and T Yu and FX Yin, MATERIALS TODAY COMMUNICATIONS, 26, 101961 (2021). (DOI: 10.1016/j.mtcomm.2020.101961) (abstract)
Stress-driven grain refinement in a microstructurally stable nanocrystalline binary alloy, KA Darling and S Srinivasan and RK Koju and BC Hornbuckle and J Smeltzer and Y Mishin and KN Solanki, SCRIPTA MATERIALIA, 191, 185-190 (2021). (DOI: 10.1016/j.scriptamat.2020.09.041) (abstract)
Frank partial dislocation in Ti2AlC-MAX phase induced by matrix-Cu diffusion, WB Yu and J Guenole and J Ghanbaja and M Vallet and A Guitton, SCRIPTA MATERIALIA, 191, 34-39 (2021). (DOI: 10.1016/j.scriptamat.2020.09.007) (abstract)
Diffusivity of alpha-, beta-, gamma-cyclodextrin and the inclusion complex of beta-cyclodextrin: Ibuprofen in aqueous solutions; A molecular dynamics simulation study, M Erdos and M Frangou and TJH Vlugt and OA Moultos, FLUID PHASE EQUILIBRIA, 528, 112842 (2021). (DOI: 10.1016/j.fluid.2020.112842) (abstract)
Surface modification and structure evolution of aluminum under argon ion bombardment, CN Niu and JY Han and SP Hu and XG Song and WM Long and D Liu and GD Wang, APPLIED SURFACE SCIENCE, 536, 147819 (2021). (DOI: 10.1016/j.apsusc.2020.147819) (abstract)
Tailoring polymer microstructure for the mitigation of the pattern collapse in sub-10 nm EUV lithography: Multiscale simulation study, M Kim and S Park and J Choi and J Moon and M Cho, APPLIED SURFACE SCIENCE, 536, 147514 (2021). (DOI: 10.1016/j.apsusc.2020.147514) (abstract)
Insight from perfectly selective and ultrafast proton transport through anhydrous asymmetrical graphene oxide membranes under Grotthuss mechanism, M Zakertabrizi and E Hosseini and AH Korayem and A Razmjou and AG Fane and V Chen, JOURNAL OF MEMBRANE SCIENCE, 618, 118735 (2021). (DOI: 10.1016/j.memsci.2020.118735) (abstract)
Dislocation structures below a nano-indent of the CoCrNi medium-entropy alloy, IA Alhafez and CJ Ruestes and ST Zhao and AM Minor and HM Urbassek, MATERIALS LETTERS, 283, 128821 (2021). (DOI: 10.1016/j.matlet.2020.128821) (abstract)
Rheological properties and structure of molten FeO-TiO2-B2O3 ilmenite smelting slag, Y Kim and C Nam and S Kim and H Jeon, JOURNAL OF NON- CRYSTALLINE SOLIDS, 552, 120308 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120308) (abstract)
Viscosity of molten MgF2-LiF-MgO system and structure investigation using classical molecular dynamics simulations, Y Kim and J Kang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 552, 120377 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120377) (abstract)
Atomistic investigation of machinability of monocrystalline 3C-SiC in elliptical vibration-assisted diamond cutting, L Zhao and JJ Zhang and JG Zhang and A Hartmaier, CERAMICS INTERNATIONAL, 47, 2358-2366 (2021). (DOI: 10.1016/j.ceramint.2020.09.078) (abstract)
Sintering and deposition of homo- and heteronanoparticles of aluminum and nickel on aluminum (100) substrate, E El Koraychy and M Meddad and M Badawi and M Mazroui, CHEMICAL PHYSICS, 541, 1111037 (2021). (DOI: 10.1016/j.chemphys.2020.111037) (abstract)
Nanoindentation of Amorphous Carbon: a combined experimental and simulation approach, FJ Valencia and J Santiago and RI Gonzalez and R Gonzalez-Arrabal and C Ruestes and MP Diaz and MA Monclus and J Molina- Aldareguia and PD Nunez and F Munoz and M Kiwi and JM Perlado and EM Bringa, ACTA MATERIALIA, 203, 116485 (2021). (DOI: 10.1016/j.actamat.2020.116485) (abstract)
The Mechanical Response of Nanoporous Gold and Silver Foams with Varying Composition and Surface Segregation, N Beets and D Farkas and K Albe, ACTA MATERIALIA, 203, 116445 (2021). (DOI: 10.1016/j.actamat.2020.10.064) (abstract)
Mechanisms of frictional energy dissipation at graphene grain boundaries, X Gao and WG Ouyang and O Hod and M Urbakh, PHYSICAL REVIEW B, 103, 045418 (2021). (DOI: 10.1103/PhysRevB.103.045418) (abstract)
Mechanical reliability of flexible encapsulation of III-V compound thin film solar cells, C Yang and JR Qu and ZY Wu, SOLAR ENERGY, 214, 542-550 (2021). (DOI: 10.1016/j.solener.2020.12.014) (abstract)
Effect of graphene and carbon-nitride nanofillers on the thermal transport properties of polymer nanocomposites: A combined molecular dynamics and finite element study, L Razzaghi and M Khalkhali and A Rajabpour and F Khoeini, PHYSICAL REVIEW E, 103, 013310 (2021). (DOI: 10.1103/PhysRevE.103.013310) (abstract)
Kinetic singularities at transition points from equilibrium to metastable states of the Lennard-Jones particle system, V Negodin and Y Polyachenko and D Fleita and V Pisarev and G Norman, JOURNAL OF MOLECULAR LIQUIDS, 322, 114954 (2021). (DOI: 10.1016/j.molliq.2020.114954) (abstract)
Study the atomistic structure of monatomic vanadium under different cooling rates by molecular dynamics simulation, YQ Jiang, JOURNAL OF MOLECULAR LIQUIDS, 322, 114871 (2021). (DOI: 10.1016/j.molliq.2020.114871) (abstract)
A classical molecular dynamics simulation method for the formation of "dry" gels from boro-aluminosilicate glass structures, M Taron and JM Delaye and S Gin, JOURNAL OF NON-CRYSTALLINE SOLIDS, 553, 120513 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120513) (abstract)
A comparative study of the effectiveness of empirical potentials for molecular dynamics simulations of borosilicate glasses, MI Tuheen and L Deng and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 553, 120413 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120413) (abstract)
Atomistic simulation of deformation behaviors polycrystalline CoCrFeMnNi high-entropy alloy under uniaxial loading, YM Qi and HM Xu and TW He and M Wang and ML Feng, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 95, 105415 (2021). (DOI: 10.1016/j.ijrmhm.2020.105415) (abstract)
Thermal Transport in Molecular Forests, A Bhardwaj and AS Phani and A Nojeh and D Mukherji, ACS NANO, 15, 1826-1832 (2021). (DOI: 10.1021/acsnano.0c09741) (abstract)
Development of patient-specific 3D models from histopathological samples for applications in radiation therapy, JM DeCunha and CM Poole and M Vallieres and J Torres and S Camilleri-Broet and RF Rayes and JD Spicer and SA Enger, PHYSICA MEDICA-EUROPEAN JOURNAL OF MEDICAL PHYSICS, 81, 162-169 (2021). (DOI: 10.1016/j.ejmp.2020.12.009) (abstract)
Crystal-Melt Interface Kinetics and the Capillary Wave Dynamics of the Monolayer Confined Ice-Water Coexistence Lines, Z Liang and X Zhang and ST Lv and HT Liang and Y Yang, ACTA CHIMICA SINICA, 79, 108-118 (2021). (DOI: 10.6023/A20090423) (abstract)
Modified embedded-atom method interatomic potentials for Mg-Al-Ca and Mg-Al-Zn ternary systems, HS Jang and D Seol and BJ Lee, JOURNAL OF MAGNESIUM AND ALLOYS, 9, 317-335 (2021). (DOI: 10.1016/j.jma.2020.09.006) (abstract)
Nanofiber engineering of microporous polyimides through electrospinning: Influence of electrospinning parameters and salt addition, F Topuz and MA Abdulhamid and T Holtzl and G Szekely, MATERIALS & DESIGN, 198, 109280 (2021). (DOI: 10.1016/j.matdes.2020.109280) (abstract)
Understanding the sodium ion transport properties, deintercalation mechanism, and phase evolution of a Na2Mn2Si2O7 cathode by atomistic simulation, YT Xie and KS Dai and QY Wang and FP Gu and M Shui and J Shu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 1750-1758 (2021). (DOI: 10.1039/d0cp06529c) (abstract)
Polymer modelling unveils the roles of heterochromatin and nucleolar organizing regions in shaping 3D genome organization in Arabidopsis thaliana, M Di Stefano and HW Nutzmann and MA Marti-Renom and D Jost, NUCLEIC ACIDS RESEARCH, 49, 1840-1858 (2021). (DOI: 10.1093/nar/gkaa1275) (abstract)
Thermal conductivity of perfect and defective carbon nanotubes functionalized with carbene: a molecular dynamics study, SH Boroushak and S Ajori and R Ansari, MOLECULAR SIMULATION, 47, 354-362 (2021). (DOI: 10.1080/08927022.2021.1873322) (abstract)
Tunable Positive/Negative Young's Modulus in Graphene-Based Metamaterials, F Lin and Y Xiang and HS Shen, ADVANCED THEORY AND SIMULATIONS, 4, 2000130 (2021). (DOI: 10.1002/adts.202000130) (abstract)
Effect of stable stacking fault energy and crystal orientation on fracture behaviour of thin metallic single crystals, R Singh and DK Mahajan, PHILOSOPHICAL MAGAZINE, 101, 929-963 (2021). (DOI: 10.1080/14786435.2021.1873448) (abstract)
Phenomenology of the heating, melting and diffusion processes in Au nanoparticles, DS Bertoldi and EN Millan and AF Guillermet, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 1298-1307 (2021). (DOI: 10.1039/d0cp04442c) (abstract)
A force field for bio-polymers in ionic liquids (BILFF) - part 1: EMImOAc/water mixtures, E Roos and M Brehm, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 1242-1253 (2021). (DOI: 10.1039/d0cp04537c) (abstract)
The role of solute polarity on methanol-silica interfacial solvation: a molecular dynamics study, KZ Ren and YP Wang and SL Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 1092-1102 (2021). (DOI: 10.1039/d0cp04422a) (abstract)
The dependence of the boson peak on the thickness of Cu50Zr50 film metallic glasses, DD Li and H Chen and BY Qu and FB Zhang and RL Zhou and B Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 982-989 (2021). (DOI: 10.1039/d0cp05327a) (abstract)
Wertheim's thermodynamic perturbation theory with double-bond association and its application to colloid-linker mixtures, MP Howard and ZM Sherman and DJ Milliron and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 154, 024905 (2021). (DOI: 10.1063/5.0033413) (abstract)
Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study, D Akbarian and K Ganeshan and WHH Woodward and J Moore and ACT van Duin, JOURNAL OF CHEMICAL PHYSICS, 154, 024904 (2021). (DOI: 10.1063/5.0033645) (abstract)
Ultrafast water evaporation through graphene membranes with subnanometer pores for desalination, XF Chen and YB Zhu and H Yu and JZ Liu and CD Easton and ZY Wang and YX Hu and ZL Xie and HA Wu and XW Zhang and D Li and HT Wang, JOURNAL OF MEMBRANE SCIENCE, 621, 118934 (2021). (DOI: 10.1016/j.memsci.2020.118934) (abstract)
Quantifying the High-Temperature Separation Behavior of Lamellar Interfaces in gamma-Titanium Aluminide Under Tensile Loading by Molecular Dynamics, H Ganesan and I Scheider and CJ Cyron, FRONTIERS IN MATERIALS, 7, 602567 (2021). (DOI: 10.3389/fmats.2020.602567) (abstract)
Fluorine patterning of graphene: effects of fluorine content and temperature, RD Yamaletdinov and YA Nikiforov and LG Bulusheva and AV Okotrub, NANOSCALE, 13, 1206-1212 (2021). (DOI: 10.1039/d0nr06325h) (abstract)
The hydrogen-bond configuration modulates the energy transfer efficiency in helical protein nanotubes, JL He and L Zhang and L Liu, NANOSCALE, 13, 991-999 (2021). (DOI: 10.1039/d0nr06031c) (abstract)
Examining the Hofmeister Series through Activation Energies: Water Diffusion in Aqueous Alkali-Halide Solutions, AK Borkowski and ZA Piskulich and WH Thompson, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 350-359 (2021). (DOI: 10.1021/acs.jpcb.0c09965) (abstract)
Universal Intrinsic Dynamics and Freezing of Water in Small Nanotubes, J Cobena-Reyes and M Sahimi, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 946-956 (2021). (DOI: 10.1021/acs.jpcc.0c08494) (abstract)
Mechanical Properties of a Single-Layer Diamane under Tension and Bending, YC Wu and JL Shao and ZQ Zheng and HF Zhan, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 915-922 (2021). (DOI: 10.1021/acs.jpcc.0c08172) (abstract)
Structural Phase Transformation in Amorphous Molybdenum Disulfide during Friction, YB Shi and JB Pu and LP Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 836-844 (2021). (DOI: 10.1021/acs.jpcc.0c06315) (abstract)
Searching for New Polymorphs by Epitaxial Growth, J Simbrunner and B Schrode and S Hofer and J Domke and T Fritz and R Forker and R Resel, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 618-626 (2021). (DOI: 10.1021/acs.jpcc.0c10021) (abstract)
Copper Deposition from Chloride-Containing Aqueous Solutions: Catalysis and the Role of the Water Structure, E Colombo and GD Belletti and S Fonseca and LMC Pinto and MF Juarez and R Nazmutdinov and E Santos and W Schmickler and P Quaino, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 1811-1818 (2021). (DOI: 10.1021/acs.jpcc.0c08825) (abstract)
Grain boundary-induced plasticity during thin film buckling, B Bertin and J Durinck and J Grilhe and J Colin, MECHANICS OF MATERIALS, 155, 103761 (2021). (DOI: 10.1016/j.mechmat.2021.103761) (abstract)
Formation of one-dimensional quantum crystals of molecular deuterium inside carbon nanotubes, C Cabrillo and R Fernandez-Perea and FJ Bermejo and L Chico and C Mondelli and MA Gonzalez and E Enciso and AM Benito and WK Maser, CARBON, 175, 141-154 (2021). (DOI: 10.1016/j.carbon.2020.12.067) (abstract)
Complexation of Mo in FLiNaK Molten Salt: Insight from Ab Initio Molecular Dynamics, AD Clark and WL Lee and AR Solano and TB Williams and GS Meyer and GJ Tait and B Battraw and SD Nickerson, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 211-218 (2021). (DOI: 10.1021/acs.jpcb.0c07354) (abstract)
AutoPas in ls1 mardyn: Massively parallel particle simulations with node-level auto-tuning*, S Seckler and F Gratl and M Heinen and J Vrabec and HJ Bungartz and P Neumann, JOURNAL OF COMPUTATIONAL SCIENCE, 50, 101296 (2021). (DOI: 10.1016/j.jocs.2020.101296) (abstract)
Structure of the simple harmonic-repulsive system in liquid and glassy states studied by the triple correlation function, VA Levashov and RE Ryltsev and NM Chtchelkatchev, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 025403 (2021). (DOI: 10.1088/1361-648X/abb516) (abstract)
Consistent evaluation of continuum scale properties of two-dimensional materials: a case study on graphene, SS Gandhi and PK Patra, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 025001 (2021). (DOI: 10.1088/1361-648X/abb9ba) (abstract)
Tunable ductility of a nano-network from few-layered graphene bonded with benzene: a molecular dynamics study, J Shi and JL Zhang and JX Ji and B Song, RSC ADVANCES, 11, 1794-1803 (2021). (DOI: 10.1039/d0ra09094h) (abstract)
Phase diagram of brittle fracture in the semi-grand-canonical ensemble, T Mulla and S Moeini and K Ioannidou and RJM Pellenq and FJ Ulm, PHYSICAL REVIEW E, 103, 013003 (2021). (DOI: 10.1103/PhysRevE.103.013003) (abstract)
Combined coarse-grained molecular dynamics and finite-element study of light-activated deformation of photoresponsive polymers, J Moon and H Chung and M Cho, PHYSICAL REVIEW E, 103, 012703 (2021). (DOI: 10.1103/PhysRevE.103.012703) (abstract)
Enabling simulations of helium bubble nucleation and growth: A strategy for interatomic potentials, XW Zhou and NC Bartelt and RB Sills, PHYSICAL REVIEW B, 103, 014108 (2021). (DOI: 10.1103/PhysRevB.103.014108) (abstract)
Nanoscale Simulations of Wear and Viscoelasticity of a Semi-Crystalline Polymer, R Vacher and AS de Wijn, TRIBOLOGY LETTERS, 69, 15 (2021). (DOI: 10.1007/s11249-020-01369-8) (abstract)
Molecular dynamics studies of the grain-size dependent hydrogen diffusion coefficient of nanograined Fe, XY Zhou and JH Zhu and HH Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 5842-5851 (2021). (DOI: 10.1016/j.ijhydene.2020.11.131) (abstract)
Efficient hydrogen storage in defective graphene and its mechanical stability: A combined density functional theory and molecular dynamics simulation study, GK Sunnardianto and G Bokas and A Hussein and C Walters and OA Moultos and P Dey, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 5485-5494 (2021). (DOI: 10.1016/j.ijhydene.2020.11.068) (abstract)
Enhancing the loading and swelling capacity of cellulose crystal through difunctional and multifunctional epoxy crosslinkers and the effects on the elasticity and plasticity: A computational study, AA Adeniyi and J Conradie and R Fukae and M Yoshimura and K Nishinari and OS Lawal, JOURNAL OF MOLECULAR STRUCTURE, 1228, 129436 (2021). (DOI: 10.1016/j.molstruc.2020.129436) (abstract)
Snap-through in Graphene Nanochannels: With Application to Fluidic Control, SP Jiao and MC Liu, ACS APPLIED MATERIALS & INTERFACES, 13, 1158-1168 (2021). (DOI: 10.1021/acsami.0c16468) (abstract)
Investigation on the Voltage Hysteresis of Mn3O4 for Lithium-Ion Battery Applications, YT Lee and CT Kuo and TR Yew, ACS APPLIED MATERIALS & INTERFACES, 13, 570-579 (2021). (DOI: 10.1021/acsami.0c18368) (abstract)
Material removal and surface evolution of single crystal silicon during ion beam polishing, H Xiao and YF Dai and J Duan and Y Tian and J Li, APPLIED SURFACE SCIENCE, 544, 148954 (2021). (DOI: 10.1016/j.apsusc.2021.148954) (abstract)
Computational characterization of thermal and mechanical properties of single and bilayer germanene nanoribbon, MH Rahman and EH Chowdhury and DA Redwan and S Hong, COMPUTATIONAL MATERIALS SCIENCE, 190, 110272 (2021). (DOI: 10.1016/j.commatsci.2020.110272) (abstract)
Swelling pressure of montmorillonite with multiple water layers at elevated temperatures and water pressures: A molecular dynamics study, YF Yang and R Qiao and YF Wang and SY Sun, APPLIED CLAY SCIENCE, 201, 105924 (2021). (DOI: 10.1016/j.clay.2020.105924) (abstract)
Molecular dynamics study of the effect of extended ingrain defects on grain growth kinetics in nanocrystalline copper, VV Dremov and PV Chirkov and AV Karavaev, SCIENTIFIC REPORTS, 11, 934 (2021). (DOI: 10.1038/s41598-020-79861-3) (abstract)
Efficient facilitated transport PETIM dendrimer-PVA-PEG/PTFE composite flat-bed membranes for selective removal of CO2, S Kunalan and K Dey and PK Roy and V Velachi and PK Maiti and K Palanivelu and N Jayaraman, JOURNAL OF MEMBRANE SCIENCE, 622, 119007 (2021). (DOI: 10.1016/j.memsci.2020.119007) (abstract)
Observation of Fundamental Mechanisms in Compression-Induced Phase Transformations Using Ultrafast X-ray Diffraction, MR Armstrong and HB Radousky and RA Austin and E Stavrou and HX Zong and GJ Ackland and S Brown and JC Crowhurst and AE Gleason and E Granados and P Grivickas and N Holtgrewe and HJ Lee and TT Li and S Lobanov and JT McKeown and B Nagler and I Nam and AJ Nelson and V Prakapenka and C Prescher and JD Roehling and NE Teslich and P Walter and AF Goncharov and JL Belof, JOM, 73, 2185-2193 (2021). (DOI: 10.1007/s11837-020-04535-4) (abstract)
Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials, J Nochebuena and S Naseem-Khan and GA Cisneros, WILEY INTERDISCIPLINARY REVIEWS- COMPUTATIONAL MOLECULAR SCIENCE, 11, e1515 (2021). (DOI: 10.1002/wcms.1515) (abstract)
Effects of Monovacancy on Thermal Properties of Bilayer Graphene Nanoribbons by Molecular Dynamics Simulations, M Yang and XL Zhang and H Zhang, JOURNAL OF THERMAL SCIENCE, 30, 1917-1924 (2021). (DOI: 10.1007/s11630-021-1412-9) (abstract)
Crumpling an elastoplastic thin sphere, HCF Chiang and LJ Chiu and HH Li and PY Hsiao and TM Hong, PHYSICAL REVIEW E, 103, 012209 (2021). (DOI: 10.1103/PhysRevE.103.012209) (abstract)
Interaction Models and Molecular Simulation Systems of Steel-Organic Friction Modifier Interfaces, A Pominov and J Muller-Hillebrand and J Trag and D Zahn, TRIBOLOGY LETTERS, 69, 14 (2021). (DOI: 10.1007/s11249-020-01384-9) (abstract)
Lubrication Performance of Hydrogenated Graphene on Diamond-Like Carbon Films Based on Molecular Dynamics Simulation, JH Li and Y Peng and XQ Tang and Q Xu and B Liu and LC Bai, TRIBOLOGY LETTERS, 69, 12 (2021). (DOI: 10.1007/s11249-020-01382-x) (abstract)
Development of an angular-dependent potential for radiation damage study in Fe-Si solutions, BY Zhang and Y Wang and JC Chen and JH Li and WS Lai, JOURNAL OF NUCLEAR MATERIALS, 545, 152643 (2021). (DOI: 10.1016/j.jnucmat.2020.152643) (abstract)
Radiation damage behavior of amorphous SiOC polymer-derived ceramics: the role of in situ formed free carbon, HF Gao and HJ Wang and M Niu and L Su, JOURNAL OF NUCLEAR MATERIALS, 545, 152652 (2021). (DOI: 10.1016/j.jnucmat.2020.152652) (abstract)
Hydration, Ion Distribution, and Ionic Network Formation in Sulfonated Poly(arylene ether sulfones), B Vondrasek and CY Wen and SF Cheng and JS Riffle and JJ Lesko, MACROMOLECULES, 54, 302-315 (2021). (DOI: 10.1021/acs.macromol.0c01855) (abstract)
Polymer-Mediated Adhesion: Nanoscale Surface Morphology and Failure Mechanisms, A Baggioli and M Casalegno and A David and M Pasquini and G Raos, MACROMOLECULES, 54, 195-202 (2021). (DOI: 10.1021/acs.macromol.0c02343) (abstract)
Conformational Properties of End-Grafted Bottlebrush Polymers, P Jungmann and T Kreer and JU Sommer and J Paturej, MACROMOLECULES, 54, 161-169 (2021). (DOI: 10.1021/acs.macromol.0c01586) (abstract)
Influence of Ionomer Loading and Substrate Wettability on the Morphology of Ionomer Thin Films Using Coarse-Grained Solvent Evaporation Simulations, T Mabuchi and SF Huang and T Tokumasu, MACROMOLECULES, 54, 115-125 (2021). (DOI: 10.1021/acs.macromol.0c01303) (abstract)
Mapping the Interfacial Chemistry and Structure of Partially Fluorinated Bottlebrush Polymers and Their Linear Analogues, AU Chowdhury and D Chang and YW Xu and KL Hong and BG Sumpter and JMY Carrillo and B Doughty, LANGMUIR, 37, 211-218 (2021). (DOI: 10.1021/acs.langmuir.0c02786) (abstract)
Effect of Loading on the Adhesion and Frictional Characteristics of Top Layer Articular Cartilage Nanoscale Contact: A Molecular Dynamics Study, A Chatterjee and DK Dubey and SK Sinha, LANGMUIR, 37, 46-62 (2021). (DOI: 10.1021/acs.langmuir.0c02283) (abstract)
A Quantum-Based Approach to Predict Primary Radiation Damage in Polymeric Networks, MP Kroonblawd and N Goldman and A Maiti and JP Lewicki, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 463-473 (2021). (DOI: 10.1021/acs.jctc.0c00967) (abstract)
Cu(II)-Glycerol-N-Ethylmorpholine Complex Stability Revealed by X-ray Spectroscopy, G La Penna and F Machetti and O Proux and G Rossi and F Stellato and S Morante, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 1483-1492 (2021). (DOI: 10.1021/acs.jpcc.0c08676) (abstract)
Unraveling the Hydroxide Ion Transportation Mechanism along the Surface of Two-Dimensional Layered Double Hydroxide Nanosheets, L Shi and ZX Ying and A Xu and YH Cheng, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 1240-1248 (2021). (DOI: 10.1021/acs.jpcc.0c09517) (abstract)
A finite-volume method for fluctuating dynamical density functional theory, A Russo and SP Perez and MA Duran-Olivencia and P Yatsyshin and JA Carrillo and S Kalliadasis, JOURNAL OF COMPUTATIONAL PHYSICS, 428, 109796 (2021). (DOI: 10.1016/j.jcp.2020.109796) (abstract)
The influence of CO2 and CH4 mixture on water wettability in organic rich shale nanopore Wei, W Yong and J Derksen and YF Zhou, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 87, 103746 (2021). (DOI: 10.1016/j.jngse.2020.103746) (abstract)
Hybrid diffusive-displacive helium outgassing in Cu/Nb multilayer composites, R Gao and MM Jin and QJ Li and KP So and LF Zhang and XP Wang and QF Fang and C Sun and L Shao and J Li, SCRIPTA MATERIALIA, 194, 113706 (2021). (DOI: 10.1016/j.scriptamat.2020.113706) (abstract)
Nonlinear vibration of a buckled/damaged BNC nanobeam transversally impacted by a high-speed C-60, J Shi and LK Yang and JH Shen and K Cai, SCIENTIFIC REPORTS, 11, 635 (2021). (DOI: 10.1038/s41598-020-80202-7) (abstract)
Heat diffusion-related damping process in a highly precise coarse- grained model for nonlinear motion of SWCNT, H Koh and S Chiashi and J Shiomi and S Maruyama, SCIENTIFIC REPORTS, 11, 563 (2021). (DOI: 10.1038/s41598-020-79200-6) (abstract)
Prediction of Bi2Te3-Sb2Te3 Interfacial Conductance and Superlattice Thermal Conductivity Using Molecular Dynamics Simulations, PR Chowdhury and JJ Shi and TL Feng and XL Ruan, ACS APPLIED MATERIALS & INTERFACES, 13, 4636-4642 (2021). (DOI: 10.1021/acsami.0c17851) (abstract)
Efficient Mechanical Stress Transfer in Multilayer Graphene with a Ladder-like Architecture, AP Sgouros and C Androulidakis and G Tsoukleri and G Kalosakas and N Delikoukos and S Signetti and NM Pugno and J Parthenios and C Galiotis and K Papagelis, ACS APPLIED MATERIALS & INTERFACES, 13, 4473-4484 (2021). (DOI: 10.1021/acsami.0c18774) (abstract)
Machine-Learning-Driven Simulations on Microstructure and Thermophysical Properties of MgCl2-KCl Eutectic, WS Liang and GM Lu and JG Yu, ACS APPLIED MATERIALS & INTERFACES, 13, 4034-4042 (2021). (DOI: 10.1021/acsami.0c20665) (abstract)
Microscopic dynamics of the evacuation phenomena in the context of the Social Force Model, FE Cornes and GA Frank and CO Dorso, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 568, 125744 (2021). (DOI: 10.1016/j.physa.2021.125744) (abstract)
Charge-polarized interfacial superlattices in marginally twisted hexagonal boron nitride, CR Woods and P Ares and H Nevison-Andrews and MJ Holwill and R Fabregas and F Guinea and AK Geim and KS Novoselov and NR Walet and L Fumagalli, NATURE COMMUNICATIONS, 12, 347 (2021). (DOI: 10.1038/s41467-020-20667-2) (abstract)
Selective filling of n-hexane in a tight nanopore, H Qu and A Rayabharam and XJ Wu and P Wang and YF Li and J Fagan and NR Aluru and YH Wang, NATURE COMMUNICATIONS, 12, 310 (2021). (DOI: 10.1038/s41467-020-20587-1) (abstract)
Electronically Driven 1D Cooperative Diffusion in a Simple Cubic Crystal, Y Wang and JJ Wang and A Hermann and C Liu and H Gao and E Tosatti and HT Wang and DY Xing and J Sun, PHYSICAL REVIEW X, 11, 011006 (2021). (DOI: 10.1103/PhysRevX.11.011006) (abstract)
Direct imaging of atomistic grain boundary migration, JK Wei and B Feng and R Ishikawa and T Yokoi and K Matsunaga and N Shibata and Y Ikuhara, NATURE MATERIALS, 20, 951-+ (2021). (DOI: 10.1038/s41563-020-00879-z) (abstract)
Effect of Amine Functionalization of MOF Adsorbents for Enhanced CO2 Capture and Separation: A Molecular Simulation Study, D Bahamon and W Anlu and S Builes and M Khaleel and LF Vega, FRONTIERS IN CHEMISTRY, 8, 574622 (2021). (DOI: 10.3389/fchem.2020.574622) (abstract)
A finite deformation gradient-enhanced damage model for nanoparticle/polymer nanocomposites: An atomistically-informed multiscale approach, B Arash and R Unger and W Exner and R Rolfes, COMPOSITE STRUCTURES, 258, 113211 (2021). (DOI: 10.1016/j.compstruct.2020.113211) (abstract)
Exploration of Sunflower Oil As a Renewable Biomass Source to Develop Scalable and Highly Effective Corrosion Inhibitors in a 15% HCl Medium at High Temperatures, A Farhadian and A Rahimi and N Safaei and A Shaabani and E Sadeh and M Abdouss and A Alavi, ACS APPLIED MATERIALS & INTERFACES, 13, 3119-3138 (2021). (DOI: 10.1021/acsami.0c18887) (abstract)
Toward Confined Carbyne with Tailored Properties, L Shi and R Senga and K Suenaga and H Kataura and T Saito and AP Paz and A Rubio and P Ayala and T Pichler, NANO LETTERS, 21, 1096-1101 (2021). (DOI: 10.1021/acs.nanolett.0c04482) (abstract)
Tensile deformation behavior of twist grain boundaries in CoCrFeMnNi high entropy alloy bicrystals, H Lee and M Shabani and GJ Pataky and F Abdeljawad, SCIENTIFIC REPORTS, 11, 428 (2021). (DOI: 10.1038/s41598-020-77487-z) (abstract)
The effective regulation of nanotwinning on the multichannel thermal transport in hybrid organic?inorganic halide perovskite, YF Gao and WB Ning and XL Zhang and YZ Liu and YG Zhou and DW Tang, NANO ENERGY, 82, 105747 (2021). (DOI: 10.1016/j.nanoen.2021.105747) (abstract)
Molecular dynamics simulations of uniaxial deformation of bimodal polyethylene melts, JH Song and JC Li and ZB Li, POLYMER, 213, 123210 (2021). (DOI: 10.1016/j.polymer.2020.123210) (abstract)
Molecular dynamics study of sintering of Al nanoparticles with/without organic coatings, JP Liu and MJ Wang and PG Liu and RC Sun and YX Yang and GW Zou, COMPUTATIONAL MATERIALS SCIENCE, 190, 110265 (2021). (DOI: 10.1016/j.commatsci.2020.110265) (abstract)
Fatigue-induced dynamic pull-in instability in electrically actuated microbeam resonators, S Zhang and J Zhang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 195, 106261 (2021). (DOI: 10.1016/j.ijmecsci.2020.106261) (abstract)
The effect of irradiation conditions on generation of defects and their clusters, II Novoselov and DI Savin and AV Yanilkin, JOURNAL OF NUCLEAR MATERIALS, 546, 152762 (2021). (DOI: 10.1016/j.jnucmat.2020.152762) (abstract)
CNT-sandwiched copper composites as super thermal conductors for heat management, PJ Wang and Q Cao and HP Wang and S Liu and YP Chen and Q Peng, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 128, 114557 (2021). (DOI: 10.1016/j.physe.2020.114557) (abstract)
Effect of voids on nanocrystalline gold ultrathin film, JL Liu and XF Fan and CZ Gu and YF Shi and DJ Singh and WT Zheng, COMPUTATIONAL MATERIALS SCIENCE, 189, 110255 (2021). (DOI: 10.1016/j.commatsci.2020.110255) (abstract)
An Atomistic Modelling Study of the Properties of Dislocation Loops in Zirconium, R Hulse and CP Race, JOURNAL OF NUCLEAR MATERIALS, 546, 152752 (2021). (DOI: 10.1016/j.jnucmat.2020.152752) (abstract)
Investigation on controlling diamond tool edge and wear by ultrasonic vibration, JS Wang and FZ Fang and XD Zhang and D De Simone, APPLIED ACOUSTICS, 176, 107896 (2021). (DOI: 10.1016/j.apacoust.2020.107896) (abstract)
Humidity effect on peeling of monolayer graphene and hexagonal boron nitride, J Tan and Y Wang and YF Guo, NANOTECHNOLOGY, 32, 025302 (2021). (DOI: 10.1088/1361-6528/abba97) (abstract)
Energy dissipation mechanism of commensurate graphene layers, ZL Huo and Y Chen and ZR Guo and TC Chang, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 64, 635-640 (2021). (DOI: 10.1007/s11431-020-1705-7) (abstract)
Penetration of a supersonic particle at the interface in a binary complex plasma, H Huang and M Schwabe and HM Thomas and AM Lipaev and CR Du, PHYSICAL REVIEW E, 103, 013205 (2021). (DOI: 10.1103/PhysRevE.103.013205) (abstract)
Head-on collision of binary nanodroplets on rough surfaces: Impact velocity dependent spreading dynamics, HR Ren and F Yang and C Li and C Deng, APPLIED SURFACE SCIENCE, 541, 148426 (2021). (DOI: 10.1016/j.apsusc.2020.148426) (abstract)
Effect of oxygen adsorption and oxidation on the strain state of Pd nanocrystals, B Mukherjee and A Flor and P Scardi, APPLIED SURFACE SCIENCE, 541, 148508 (2021). (DOI: 10.1016/j.apsusc.2020.148508) (abstract)
Nanospring from partly hydrogenated graphene ribbon: A molecular dynamics study, K Cai and X Li and J Shi and QH Qin, APPLIED SURFACE SCIENCE, 541, 148507 (2021). (DOI: 10.1016/j.apsusc.2020.148507) (abstract)
Thermal transport across Cu-Metal-Carbon nanotube interfaces enhanced by effective interfacial interaction, X Wang and XL Wang and Z Wang and YL Guo and YP Wang, CHEMICAL PHYSICS, 542, 111019 (2021). (DOI: 10.1016/j.chemphys.2020.111019) (abstract)
Computational study of elastic, structural stability and dynamics properties of penta-graphene membrane, JM De Sousa and AL Aguiar and EC Girao and AF Fonseca and AG Souza and DS Galvao, CHEMICAL PHYSICS, 542, 111052 (2021). (DOI: 10.1016/j.chemphys.2020.111052) (abstract)
Rate dependence and anisotropy of SiC response to ramp and wave-free quasi-isentropic compression, WH Li and EN Hahn and PS Branicio and XH Yao and XQ Zhang and B Feng and TC Germann, INTERNATIONAL JOURNAL OF PLASTICITY, 138, 102923 (2021). (DOI: 10.1016/j.ijplas.2020.102923) (abstract)
Nucleation pathways in barium silicate glasses, ME McKenzie and BH Deng and DC Van Hoesen and XS Xia and DE Baker and A Rezikyan and RE Youngman and KF Kelton, SCIENTIFIC REPORTS, 11, 69 (2021). (DOI: 10.1038/s41598-020-79749-2) (abstract)
Molecular dynamics study of dislocation-twin boundary interaction in titanium subjected to scratching, AI Dmitriev and AY Nikonov and AR Shugurov and AV Panin, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 800, 140327 (2021). (DOI: 10.1016/j.msea.2020.140327) (abstract)
Origins of structural and electronic transitions in disordered silicon, VL Deringer and N Bernstein and G Csanyi and C Ben Mahmoud and M Ceriotti and M Wilson and DA Drabold and SR Elliott, NATURE, 589, 59-+ (2021). (DOI: 10.1038/s41586-020-03072-z) (abstract)
Tunable mechanical behavior of graphene nanoribbon-metal composites fabricated through an electrocharge-assisted process, CM Shumeyko and XX Ge and CJ Klingshirn and L Salamanca-Riba and DP Cole, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 800 (2021). (abstract)
How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of heterogeneous ice nucleation, S Hussain and A Haji-Akbari, JOURNAL OF CHEMICAL PHYSICS, 154, 014108 (2021). (DOI: 10.1063/5.0026355) (abstract)
Crowding-induced interactions of ring polymers, G Chauhan and ML Simpson and SM Abel, SOFT MATTER, 17 (2021). (DOI: 10.1039/d0sm01847c) (abstract)
The squeeze strengthening effect on the rheological and microstructured behaviors of magnetorheological fluids: a molecular dynamics study, P Pei and YB Peng, SOFT MATTER, 17, 184-200 (2021). (DOI: 10.1039/d0sm01149e) (abstract)
High-performing composite membrane based on dopamine-functionalized graphene oxide incorporated two-dimensional MXene nanosheets for water purification, GY Zeng and QQ Lin and K Wei and YC Liu and SZ Zheng and YQ Zhan and SJ He and T Patra and YH Chiao, JOURNAL OF MATERIALS SCIENCE, 56, 6814-6829 (2021). (DOI: 10.1007/s10853-020-05746-5) (abstract)
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Machine Learning Approach to Design High Entropy Alloys with Heterogeneous Grain Structures, L Li and BB Xie and QH Fang and J Li, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 52, 439-448 (2021). (DOI: 10.1007/s11661-020-06099-z) (abstract)
Continuum and molecular dynamics simulations of pore collapse in shocked beta-tetramethylene tetranitramine (beta-HMX) single crystals, CA Duarte and CY Li and BW Hamilton and A Strachan and M Koslowski, JOURNAL OF APPLIED PHYSICS, 129, 015904 (2021). (DOI: 10.1063/5.0025050) (abstract)
The buckling behavior of single-layer MoS2 sheets on silica substrates, Y Li and PJ Chen and H Liu and J Peng and N Luo, JOURNAL OF APPLIED PHYSICS, 129, 014302 (2021). (DOI: 10.1063/5.0030528) (abstract)
Hydration breaking and chemical ordering in a levitated NaCl solution droplet beyond the metastable zone width limit: evidence for the early stage of two-step nucleation, H Hwang and YC Cho and S Lee and YH Lee and S Kim and Y Kim and W Jo and P Duchstein and D Zahn and GW Lee, CHEMICAL SCIENCE, 12 (2021). (DOI: 10.1039/d0sc04817h) (abstract)
Transformation-induced plasticity in omega titanium, AH Zahiri and J Ombogo and TF Ma and P Chakraborty and L Cao, JOURNAL OF APPLIED PHYSICS, 129, 015105 (2021). (DOI: 10.1063/5.0035465) (abstract)
An embedded atom model for Ga-Pd systems: From intermetallic crystals to liquid alloys, T Wonglakhon and S Maisel and A Gorling and D Zahn, JOURNAL OF CHEMICAL PHYSICS, 154, 014109 (2021). (DOI: 10.1063/5.0031185) (abstract)
The effect of an electric field on ion separation and water desalination using molecular dynamics simulations, S Rikhtehgaran and LT Wille, JOURNAL OF MOLECULAR MODELING, 27, 21 (2021). (DOI: 10.1007/s00894-020-04642-8) (abstract)
Structure and flow properties of coal ash slag using ring statistics and molecular dynamics simulation: Role of CaO/Na2O in SiO2-Al2O3-CaO- Na2O, LF Gao and XC Liu and J Bai and LX Kong and ZQ Bai and W Li, CHEMICAL ENGINEERING SCIENCE, 231, 116285 (2021). (DOI: 10.1016/j.ces.2020.116285) (abstract)
How the oil recovery in deep oil reservoirs is affected by injected gas types: A molecular dynamics simulation study, TM Fang and SJ Li and YN Zhang and YL Su and YG Yan and J Zhang, CHEMICAL ENGINEERING SCIENCE, 231, 116286 (2021). (DOI: 10.1016/j.ces.2020.116286) (abstract)
Atomistic simulation of energetic displacement cascades near an Ni- graphene interface, H Huang and B Cai and H Li and XT Yuan and YN Jin, JOURNAL OF SUPERCRITICAL FLUIDS, 170, 105162 (2021). (DOI: 10.1016/j.supflu.2021.105162) (abstract)
Shockwave response of graphene aerogels: An all-atom simulation study, SP Patil and A Kulkarni and B Markert, COMPUTATIONAL MATERIALS SCIENCE, 189, 110252 (2021). (DOI: 10.1016/j.commatsci.2020.110252) (abstract)
Insight of molecular simulation to better assess deformation and failure of clay-rich rocks in compression and extension, LP Zhu and WQ Shen and JF Shao and MC He, INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES, 138, 104589 (2021). (DOI: 10.1016/j.ijrmms.2020.104589) (abstract)
Microscopic and Macroscopic Characterization of Grain Boundary Energy and Strength in Silicon Carbide via Machine-Learning Techniques, M Guziewski and DMD Zapiain and R Dingreville and SP Coleman, ACS APPLIED MATERIALS & INTERFACES, 13, 3311-3324 (2021). (DOI: 10.1021/acsami.0c15980) (abstract)
Polycrystalline Few-Layer Graphene as a Durable Anticorrosion Film for Copper, ZJ Zhao and TY Hou and NN Wu and SP Jiao and K Zhou and J Yin and JW Suk and X Cui and MF Zhang and SP Li and Y Qu and WG Xie and XB Li and CX Zhao and Y Fu and RD Hong and SS Guo and DQ Lin and WW Cai and WJ Mai and ZT Luo and YT Tian and Y Lai and YY Liu and L Colombo and YF Hao, NANO LETTERS, 21, 1161-1168 (2021). (DOI: 10.1021/acs.nanolett.0c04724) (abstract)
Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field, V Ponce and DE Galvez- Aranda and JM Seminario, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 597-606 (2021). (DOI: 10.1039/d0cp02851g) (abstract)
Cation interstitial diffusion in lead telluride and cadmium telluride studied by means of neural network potential based molecular dynamics simulations, M Minkowski and K Hummer and C Dellago, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 015901 (2021). (DOI: 10.1088/1361-648X/abb740) (abstract)
Pulling a folded polymer through a nanopore, B Ghosh and J Sarabadani and S Chaudhury and T Ala-Nissila, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 015101 (2021). (DOI: 10.1088/1361-648X/abb687) (abstract)
Interfacial molecular layering enhances specific heat of nanofluids: Evidence from molecular dynamics, I Carrillo-Berdugo and R Grau-Crespo and D Zorrilla and J Navas, JOURNAL OF MOLECULAR LIQUIDS, 325, 115217 (2021). (DOI: 10.1016/j.molliq.2020.115217) (abstract)
Domain Aggregation and Associated Pore Growth in Lipid Membranes, Y Liu and GJ Zou and HJ Gao, ACS NANO, 15, 604-613 (2021). (DOI: 10.1021/acsnano.0c06057) (abstract)
Precipitate strengthening in nanocrystalline Ti/Ta composites, J Li and SH Xu and FS Tan and Y Liu and QH Fang, PHILOSOPHICAL MAGAZINE LETTERS, 101, 115-122 (2021). (DOI: 10.1080/09500839.2020.1866220) (abstract)
Temperature and radiation effects on brittle versus ductile fracture behavior in miscible phase boundaries: insight from atomistic simulations, R Dingreville and EY Chen and C Deo, INTERNATIONAL JOURNAL OF FRACTURE, 228, 1-13 (2021). (DOI: 10.1007/s10704-020-00502-x) (abstract)
Effect of surface coupling agents on the mechanical behaviour of polypropylene/silica composites: a molecular dynamics study, QX Pei and V Sorkin and P Liu and YC Zhong and W Thitsartarn and CB He and YW Zhang, JOURNAL OF POLYMER RESEARCH, 28, 29 (2021). (DOI: 10.1007/s10965-020-02371-3) (abstract)
Simple and Broadly Applicable Definition of Shear Transformation Zones, D Richard and G Kapteijns and JA Giannini and ML Manning and E Lerner, PHYSICAL REVIEW LETTERS, 126, 015501 (2021). (DOI: 10.1103/PhysRevLett.126.015501) (abstract)
Using Diffuse Scattering to Observe X-Ray-Driven Nonthermal Melting, NJ Hartley and J Grenzer and L Huang and Y Inubushi and N Kamimura and K Katagiri and R Kodama and A Kon and W Lu and M Makita and T Matsuoka and S Nakajima and N Ozaki and T Pikuz and AV Rode and D Sagae and AK Schuster and K Tono and K Voigt and J Vorberger and T Yabuuchi and EE McBride and D Kraus, PHYSICAL REVIEW LETTERS, 126, 015703 (2021). (DOI: 10.1103/PhysRevLett.126.015703) (abstract)
Artificial Intelligence and QM/MM with a Polarizable Reactive Force Field for Next-Generation Electrocatalysts, S Naserifar and YL Chen and S Kwon and H Xiao and WA Goddard, MATTER, 4 (2021). (DOI: 10.1016/j.matt.2020.11.010) (abstract)
Humidity-Dependent Thermal Boundary Conductance Controls Heat Transport of Super-Insulating Nanofibrillar Foams, V Apostolopoulou-Kalkavoura and SQ Hu and N Lavoine and M Garg and M Linares and P Munier and I Zozoulenko and J Shiomi and L Bergstrom, MATTER, 4 (2021). (DOI: 10.1016/j.matt.2020.11.007) (abstract)
MXE: A package for simulating long-term diffusive mass transport phenomena in nanoscale systems, JP Mendez and M Ponga, COMPUTER PHYSICS COMMUNICATIONS, 260, 107315 (2021). (DOI: 10.1016/j.cpc.2020.107315) (abstract)
Molecular dynamics simulation and experimental investigation of tribological behavior of nanodiamonds in aqueous suspensions, R Mirzaamiri and S Akbarzadeh and S Ziaei-Rad and DG Shin and DE Kim, TRIBOLOGY INTERNATIONAL, 156, 106838 (2021). (DOI: 10.1016/j.triboint.2020.106838) (abstract)
Temperature dependent mechanical properties of graphene based carbon honeycombs under tension and compression, JB Hu and JX Zhou and AB Zhang and LJ Yi and J Wang, PHYSICS LETTERS A, 391, 127130 (2021). (DOI: 10.1016/j.physleta.2020.127130) (abstract)
Does Expanding or Contracting MgO Lattice Really Help with Corrosion Resistance of Mg Surface: Insights from Molecular Dynamics Simulations, C Zhang and X Li and S Wang and JS Wang and SJ Zhu and SK Guan, ACS OMEGA, 6, 1099-1107 (2021). (DOI: 10.1021/acsomega.0c03755) (abstract)
Structural and transport properties of TiO2-SiO2-mgO-CaO system through molecular dynamics simulations, HL Fan and RX Wang and HM Duan and DF Chen and ZF Xu, JOURNAL OF MOLECULAR LIQUIDS, 325, 115226 (2021). (DOI: 10.1016/j.molliq.2020.115226) (abstract)
From first to second order nonequilibrium phase transition in crystal- amorphous interface: Effects of spatial and kinetic constraints, YY Zhu and H Wang and LK Wu and M Li, JOURNAL OF ALLOYS AND COMPOUNDS, 850, 156841 (2021). (DOI: 10.1016/j.jallcom.2020.156841) (abstract)
Achieving pronounced beta-relaxations and improved plasticity in CuZr metallic glass, S Li and P Huang and F Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 850, 156774 (2021). (DOI: 10.1016/j.jallcom.2020.156774) (abstract)
Continuous water-water hydrogen bonding network across the rim of carbon nanotubes facilitating water transport for desalination, YQ Hou and M Wang and XY Chen and X Hou, NANO RESEARCH, 14, 2171-2178 (2021). (DOI: 10.1007/s12274-020-3173-2) (abstract)
The critical model size for simulating the structure-dynamics correlation in bulk metallic glasses, SJ Sun and PF Guan, SCIENCE CHINA-MATERIALS, 64, 1545-1555 (2021). (DOI: 10.1007/s40843-020-1537-y) (abstract)
Lipid-Composition-Mediated Forces Can Stabilize Tubular Assemblies of I-BAR Proteins, Z Jarin and AJ Pak and P Bassereau and GA Voth, BIOPHYSICAL JOURNAL, 120, 46-54 (2021). (DOI: 10.1016/j.bpj.2020.11.019) (abstract)
Calculations of uniaxial tensile strength of Al-Cu-Ni based metallic glasses using molecular dynamics simulations, A Shahzad and M Kashif and T Munir and MUN Martib and A Perveen and MG He and S Bashir, PHYSICA B-CONDENSED MATTER, 602, 412566 (2021). (DOI: 10.1016/j.physb.2020.412566) (abstract)
Does Thermal Percolation Exist in Graphene-Reinforced Polymer Composites? A Molecular Dynamics Answer, SH Chen and Q Liu and L Gorbatikh and D Seveno, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 1018-1028 (2021). (DOI: 10.1021/acs.jpcc.0c09249) (abstract)
Water-Mediated Attractive Interaction between Negatively Charged GO Nanosheets at the Air-Water Interface, YW Miao and K Chen and X Zhang and ZJ Xu and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 845-853 (2021). (DOI: 10.1021/acs.jpcc.0c07429) (abstract)
Rigidity theory of glass: Determining the onset temperature of topological constraints by molecular dynamics, YS Hu and ZG Liu and K Yang and NMA Krishnan and MM Smedskjaer and G Sant and M Bauchy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 554, 120614 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120614) (abstract)
Predicting the temperature dependence of self-diffusion behavior in Ni- Cr alloys via molecular dynamics, P Simonnin and DK Schreiber and KM Rosso, MATERIALS TODAY COMMUNICATIONS, 26, 101982 (2021). (DOI: 10.1016/j.mtcomm.2020.101982) (abstract)
Promoter-proximal CTCF binding promotes distal enhancer-dependent gene activation, N Kubo and H Ishii and X Xiong and S Bianco and F Meitinger and R Hu and JD Hocker and M Conte and D Gorkin and M Yu and B Li and JR Dixon and M Hu and M Nicodemi and HM Zhao and B Ren, NATURE STRUCTURAL & MOLECULAR BIOLOGY, 28, 152-+ (2021). (DOI: 10.1038/s41594-020-00539-5) (abstract)
Liquid Transport Through Nanoscale Porous Media with Strong Wettability, J Zhang and HQ Song and WY Zhu and JL Wang, TRANSPORT IN POROUS MEDIA, 140, 697-711 (2021). (DOI: 10.1007/s11242-020-01519-5) (abstract)
Molecular Dynamics Simulations of the pH-Dependent Adsorption of Doxorubicin on Carbon Quantum Dots, P Wolski, MOLECULAR PHARMACEUTICS, 18, 257-266 (2021). (DOI: 10.1021/acs.molpharmaceut.0c00895) (abstract)
Connecting molecular simulations and laboratory experiments for the study of time-resolved cation-exchange process in the interlayer of swelling clay minerals, E Tertre and B Dazas and A Asaad and E Ferrage and B Gregoire and F Hubert and A Delville and F Delay, APPLIED CLAY SCIENCE, 200, 105913 (2021). (DOI: 10.1016/j.clay.2020.105913) (abstract)
Molecular dynamics-based multiscale nonlinear vibrations of PMMA/CNT composite plates, JF Wang and JP Yang and LH Tam and W Zhang, MECHANICAL SYSTEMS AND SIGNAL PROCESSING, 153, 107530 (2021). (DOI: 10.1016/j.ymssp.2020.107530) (abstract)
Molecular insight into flow resistance of choline chloride/urea confined in ionic model nanoslits, YM Zhang and YJ You and QW Gao and C Zhang and SS Wang and Y Qin and YD Zhu and XH Lu, FLUID PHASE EQUILIBRIA, 533, 112934 (2021). (DOI: 10.1016/j.fluid.2020.112934) (abstract)
Understanding the Nanoconfinement Effect on the Ethanol-to-Propene Mechanism Catalyzed by Acidic ZSM-5 and FAU Zeolites, JB Yin and XX Guo and YX Sun and S Han and QG Li, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 310-334 (2021). (DOI: 10.1021/acs.jpcc.0c07614) (abstract)
Uncovering a Universal Molecular Mechanism of Salt Ion Adsorption at Solid/Water Interfaces, RP Misra and D Blankschtein, LANGMUIR, 37, 722-733 (2021). (DOI: 10.1021/acs.langmuir.0c02829) (abstract)
Grain boundary-mediated plasticity accommodating the cracking process in nanograined gold: In situ observations and simulations, XS Yang and SQ Yuan and H Fu and YJ Wang, SCRIPTA MATERIALIA, 194, 113693 (2021). (DOI: 10.1016/j.scriptamat.2020.113693) (abstract)
Self-strengthening biphasic nanoparticle assemblies with intrinsic catch bonds, KC Dansuk and S Keten, NATURE COMMUNICATIONS, 12, 85 (2021). (DOI: 10.1038/s41467-020-20344-4) (abstract)
Inter-granular fracture behaviour in bicrystalline boron nitride nanosheets using atomistic and continuum mechanics-based approaches, BB Sharma and A Parashar, JOURNAL OF MATERIALS SCIENCE, 56, 6235-6250 (2021). (DOI: 10.1007/s10853-020-05697-x) (abstract)
Theoretical and Experimental Design of Heavy Metal-Mopping Magnetic Nanoparticles, E Roma and P Corsi and M Willinger and NS Leitner and R Zirbs and E Reimhult and B Capone and T Gasperi, ACS APPLIED MATERIALS & INTERFACES, 13, 1386-1397 (2021). (DOI: 10.1021/acsami.0c17759) (abstract)
Atomic-scale friction along various scan paths starting at different points, PC Wei and P Gao and JL Yang and W Pu, MICROSYSTEM TECHNOLOGIES-MICRO-AND NANOSYSTEMS-INFORMATION STORAGE AND PROCESSING SYSTEMS, 27, 3421-3428 (2021). (DOI: 10.1007/s00542-020-05117-9) (abstract)
Structural Characteristics of CaO-SiO2-Al2O3-FeO Slag with Various FeO Contents Based on Molecular Dynamics Simulations, SF Ma and KJ Li and JL Zhang and CH Jiang and MM Sun and HT Li and ZM Wang and ZS Bi, JOM, 73, 1637-1645 (2021). (DOI: 10.1007/s11837-020-04511-y) (abstract)
A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field, FD Ren and WJ Shi and DL Cao and YX Li and LL Liu and L Gao, JOURNAL OF MOLECULAR MODELING, 27, 4 (2021). (DOI: 10.1007/s00894-020-04624-w) (abstract)
Sub-to-supercritical properties and inhomogeneity of JP-10 using molecular dynamics simulation, YT Wang and SY Gong and L Li and GZ Liu, FUEL, 288, 119696 (2021). (DOI: 10.1016/j.fuel.2020.119696) (abstract)
Molecular insight of flow property for gas-water mixture (CO2/CH4-H2O) in shale organic matrix, L Zhang and QB Li and C Liu and Y Liu and SY Cai and SK Wang and QL Cheng, FUEL, 288, 119720 (2021). (DOI: 10.1016/j.fuel.2020.119720) (abstract)
Effects of applied mechanical strain on vacancy clustering in FCC Ni, SS Huang and HH Wen and Q Guo and B Wang and K Lai, JOURNAL OF NUCLEAR MATERIALS, 544, 152659 (2021). (DOI: 10.1016/j.jnucmat.2020.152659) (abstract)
Shear-coupled grain boundary migration in bicrystal Ni with metallic dopant segregation, J Li and XH Yang and P Wang, JOURNAL OF MATERIALS RESEARCH, 36, 775-783 (2021). (DOI: 10.1557/s43578-020-00030-3) (abstract)
Neutron diffraction discriminates between models for the nanoarchitecture of graphene sheets in glassy carbon, TB Shiell and DG McCulloch and JE Bradby and B Haberl and DR McKenzie, JOURNAL OF NON- CRYSTALLINE SOLIDS, 554, 120610 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120610) (abstract)
Electrochemical scissoring of disordered silicon-carbon composites for high-performance lithium storage, J Ryu and T Bok and SH Joo and S Yoo and G Song and SH Kim and S Choi and HY Jeong and MG Kim and SJ Kang and C Wang and SK Kwak and S Park, ENERGY STORAGE MATERIALS, 36, 139-146 (2021). (DOI: 10.1016/j.ensm.2020.12.023) (abstract)
Effects of hydrogen clusters on interface facilitated plasticity at semi-coherent bimetal interfaces, CJ Wang and ZR Liu and BN Yao and XF Kong and D Legut and RF Zhang and Y Deng, SCRIPTA MATERIALIA, 190, 63-68 (2021). (DOI: 10.1016/j.scriptamat.2020.08.031) (abstract)
Reduced thermal conductivity of supported and encased monolayer and bilayer MoS2, AJ Gabourie and SV Suryavanshi and AB Farimani and E Pop, 2D MATERIALS, 8, 011001 (2021). (DOI: 10.1088/2053-1583/aba4ed) (abstract)
Modelling dislocation-graphene interactions in a BCC Fe matrix by molecular dynamics simulations and gradient plasticity theory, F Shuang and KE Aifantis, APPLIED SURFACE SCIENCE, 535, 147602 (2021). (DOI: 10.1016/j.apsusc.2020.147602) (abstract)
Atomistic simulation of martensitic transformations induced by deformation of alpha-Fe single crystal during the mode-I fracture, Z Wang and XM Shi and XS Yang and WQ He and SQ Shi and XQ Ma, JOURNAL OF MATERIALS SCIENCE, 56, 2275-2295 (2021). (DOI: 10.1007/s10853-020-05401-z) (abstract)
Self-passivated nanoporous phosphorene as a membrane for water desalination, Y Pathania and Gaganpreet, DESALINATION, 497, 114777 (2021). (DOI: 10.1016/j.desal.2020.114777) (abstract)
Effect of abrasive size on nano abrasive machining for wurtzite GaN single crystal via molecular dynamics study, YQ Wang and J Guo, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 121, 105439 (2021). (DOI: 10.1016/j.mssp.2020.105439) (abstract)
Molecular dynamics study of the thermosensitive properties of poly (N-vinyl caprolactam) in water, M Camara and JF Xu and TJ Ding and WD Zhou and JS Sun and HL Liao and J Zhang, FLUID PHASE EQUILIBRIA, 527, 112831 (2021). (DOI: 10.1016/j.fluid.2020.112831) (abstract)
Investigation of vibration-assisted nano-grinding of gallium nitride via molecular dynamics, YH Huang and MC Wang and YX Xu and FL Zhu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 121, 105372 (2021). (DOI: 10.1016/j.mssp.2020.105372) (abstract)
Rendezvous algorithms for large-scale modeling and simulation, SJ Plimpton and C Knight, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 147, 184-195 (2021). (DOI: 10.1016/j.jpdc.2020.09.001) (abstract)
Nanostructural characteristics-mediated plastic behavior of Cu/Ag polycrystalline multilayered materials, Q Li and JY Zhang and J Sun and HY Tang and YG Zheng and HF Ye, PHYSICA SCRIPTA, 96, 015701 (2021). (DOI: 10.1088/1402-4896/abc382) (abstract)
Effects of B2O3 on the structure and properties of blast furnace slag by molecular dynamics simulation, ZS Bi and KJ Li and CH Jiang and JL Zhang and SF Ma and MM Sun and ZM Wang and HT Li, JOURNAL OF NON- CRYSTALLINE SOLIDS, 551, 120412 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120412) (abstract)
Molecular dynamics for cooling rate dependence of solidification of aluminum nitride, K Liang and F Dong and G Wu and S Liu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 121, 105340 (2021). (DOI: 10.1016/j.mssp.2020.105340) (abstract)
Nanoscale thermal properties of carbon nanotubes/epoxy composites by atomistic simulations, SM Nejad and R Srivastava and FM Bellussi and HC Thielemann and P Asinari and M Fasano, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 159, 106588 (2021). (DOI: 10.1016/j.ijthermalsci.2020.106588) (abstract)
Molecular dynamics study of the effect of moisture and porosity on thermal conductivity of tobermorite 14 angstrom, SN Hong and CJ Yu and KC Ri and JM Han and BH Ri, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 159, 106537 (2021). (DOI: 10.1016/j.ijthermalsci.2020.106537) (abstract)
The role of non-equilibrium grain boundary in micro-deformation and failure mechanisms of Bicrystal structural tungsten, P Li and LS Wang and SL Yan and M Meng and YF Zhou and KM Xue, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 94, 105376 (2021). (DOI: 10.1016/j.ijrmhm.2020.105376) (abstract)
Frictional behaviors of diamond-like carbon films under water lubrication: A molecular dynamics study, H Chen and GG Zhang and ZB Lu and LC Bai, TRIBOLOGY INTERNATIONAL, 153, 106609 (2021). (DOI: 10.1016/j.triboint.2020.106609) (abstract)
Defects and grain boundary effects in MoS2: A molecular dynamics study, Z Islam and A Haque, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 148, 109669 (2021). (DOI: 10.1016/j.jpcs.2020.109669) (abstract)
Thermophysical properties of magnesium arsenide with atomistic simulation methods, SD Gunay, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 148, 109614 (2021). (DOI: 10.1016/j.jpcs.2020.109614) (abstract)
Molecular dynamics simulation on the cyclic deformation of magnesium single crystals, ZY Xing and HD Fan and J Tang and B Wang and GZ Kang, COMPUTATIONAL MATERIALS SCIENCE, 186, 110003 (2021). (DOI: 10.1016/j.commatsci.2020.110003) (abstract)
Molecular characterization of carbon dioxide, methane, and water adsorption in micropore space of kerogen matrix, L Chong and S Sanguinito and AL Goodman and EM Myshakin, FUEL, 283, 119254 (2021). (DOI: 10.1016/j.fuel.2020.119254) (abstract)
Formation of metal vacancy arrays in coalesced WS2 monolayer films, DR Hickey and DE Yilmaz and M Chubarov and S Bachu and TH Choudhury and LX Miao and CH Qian and JM Redwing and ACT van Duin and N Alem, 2D MATERIALS, 8, 011003 (2021). (DOI: 10.1088/2053-1583/abc905) (abstract)
A molecular dynamics study on the tensile characteristics of various metallic glass nanocomposites reinforced by Weyl semimetals three- dimensional graphene network, H Parsapour and S Ajori and R Ansari, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 85, 104104 (2021). (DOI: 10.1016/j.euromechsol.2020.104104) (abstract)
Sputtering of the beryllium tungsten alloy Be2W by deuterium atoms: molecular dynamics simulations using machine learned forces, L Chen and A Kaiser and M Probst and S Shermukhamedov, NUCLEAR FUSION, 61, 016031 (2021). (DOI: 10.1088/1741-4326/abc9f4) (abstract)
Molecular insights into shock responses of amorphous polyethylene, LJ Liao and XTY Wang and CG Huang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 015008 (2021). (DOI: 10.1088/1361-651X/abcd89) (abstract)
Welding deformations of welded joints between 1D Ag nanowire connectors and 3D substrates: a molecular dynamics study, SY Luan and Q Zhao and CQ Gui and SJ Zhou, JAPANESE JOURNAL OF APPLIED PHYSICS, 60, 015004 (2021). (abstract)
Simultaneous improvement of plasticity and strength of metallic glasses by tailoring residual stress: Role of stress gradient on shear banding, L Zhao and DX Han and S Guan and XZ Lu and KC Chan and G Wang, MATERIALS & DESIGN, 197, 109246 (2021). (DOI: 10.1016/j.matdes.2020.109246) (abstract)
Thermal transport in amorphous graphene with varying structural quality, A Antidormi and L Colombo and S Roche, 2D MATERIALS, 8, 015028 (2021). (DOI: 10.1088/2053-1583/abc7f8) (abstract)
Ultimate impedance of coherent heat conduction in van der Waals graphene-MoS2 heterostructures, S Hu and S Ju and C Shao and J Guo and B Xu and M Ohnishi and J Shiomi, MATERIALS TODAY PHYSICS, 16, 100324 (2021). (DOI: 10.1016/j.mtphys.2020.100324) (abstract)
Radiation driven diffusion in gamma U-Mo, B Beeler and MWD Cooper and ZG Mei and D Schwen and YF Zhang, JOURNAL OF NUCLEAR MATERIALS, 543, 152568 (2021). (DOI: 10.1016/j.jnucmat.2020.152568) (abstract)
Review of peridynamic modelling of material failure and damage due to impact, M Isiet and I Miskovic and S Miskovic, INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 147, 103740 (2021). (DOI: 10.1016/j.ijimpeng.2020.103740) (abstract)
Numerical study of H-2, CH4, CO, O-2 and CO2 diffusion in water near the critical point with molecular dynamics simulation, X Zhao and H Jin and YN Chen and ZW Ge, COMPUTERS & MATHEMATICS WITH APPLICATIONS, 81, 759-771 (2021). (DOI: 10.1016/j.camwa.2019.11.012) (abstract)
Sensitivity of pore collapse heating to the melting temperature and shear viscosity of HMX, MP Kroonblawd and RA Austin, MECHANICS OF MATERIALS, 152, 103644 (2021). (DOI: 10.1016/j.mechmat.2020.103644) (abstract)
Effect of Cr Concentration on 1/2 < 111 > to < 100 > Dislocation Loop Transformation in Fe-Cr alloys, YX Zhang and ZQ Xiao and XM Bai, JOURNAL OF NUCLEAR MATERIALS, 543, 152592 (2021). (DOI: 10.1016/j.jnucmat.2020.152592) (abstract)
Theoretical and computational investigation on the radiation-induced point defects in cementite: Picosecond timescale, SM Zamzamian and SA Feghhi and M Samadfam, JOURNAL OF NUCLEAR MATERIALS, 543, 152582 (2021). (DOI: 10.1016/j.jnucmat.2020.152582) (abstract)
Interaction and thermal stability of carboxymethyl cellulose on alpha- Fe2O3(001) surface: ReaxFF molecular dynamics simulations study, B Saha and AS Patra and AK Mukherjee and I Paul, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 102, 107787 (2021). (DOI: 10.1016/j.jmgm.2020.107787) (abstract)
Tuning the Nonlinear Mechanical Anisotropy of Layered Crystals via Interlayer Twist, EL Gao and XZ Jia and LQ Shui and Z Liu, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 88, 011007 (2021). (DOI: 10.1115/1.4048647) (abstract)
Thermal coupling-decoupling mechanism of heat transfer across van der Waals interfaces in n-eicosane, Y Zeng and JJ Dong and JM Khodadadi, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 164, 120603 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2020.120603) (abstract)
Non-equilibrium molecular dynamics and continuum modelling of transient freezing of atomistic solids, F Font and W Micou and F Bresme, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 164, 120601 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2020.120601) (abstract)
Molecular dynamics simulations of energy accommodation between gases and polymers for ultra-low thermal conductivity insulation, TL Feng and A Rai and D Hun and SS Shrestha, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 164, 120459 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2020.120459) (abstract)
Quantitative analysis of structure evolution of Zr-Cu amorphous alloys caused by cooling rates based on atomic bond proportion, W Zhao and JL Cheng and G Li, COMPUTATIONAL MATERIALS SCIENCE, 186, 110011 (2021). (DOI: 10.1016/j.commatsci.2020.110011) (abstract)
Effects of pre-strain on the nanoindentation behaviors of metallic glass studied by molecular dynamics simulations, D Zhao and B Zhu and SB Wang and YH Niu and LX Xu and HW Zhao, COMPUTATIONAL MATERIALS SCIENCE, 186, 110073 (2021). (DOI: 10.1016/j.commatsci.2020.110073) (abstract)
Physically inspired atom-centered symmetry functions for the construction of high dimensional neural network potential energy surfaces, KY Zhang and LC Yin and G Liu, COMPUTATIONAL MATERIALS SCIENCE, 186, 110071 (2021). (DOI: 10.1016/j.commatsci.2020.110071) (abstract)
Molecular dynamics simulation of the combination effect of the tip inclination and scratching direction on nanomachining of single crystal silicon, YD Yan and ZH Li and JS Jia and JQ Wang and YQ Geng, COMPUTATIONAL MATERIALS SCIENCE, 186, 110014 (2021). (DOI: 10.1016/j.commatsci.2020.110014) (abstract)
Probing fundamental deformation mechanisms and trends during decohesion across random high angle grain boundaries, JP Tavenner and CR Weinberger and SP Coleman and GJ Tucker, COMPUTATIONAL MATERIALS SCIENCE, 186, 110063 (2021). (DOI: 10.1016/j.commatsci.2020.110063) (abstract)
An MD study of the polymer-polymer adhesion via connector chains: some aspects of the competition between bulk dissipation in the interphase and pull-out of interface-connecting molecules, M Solar, COMPUTATIONAL MATERIALS SCIENCE, 186, 110048 (2021). (DOI: 10.1016/j.commatsci.2020.110048) (abstract)
Ligament size dependency of strain hardening and ductility in nanoporous gold, MH Saffarini and GZ Voyiadjis and CJ Ruestes and M Yaghoobi, COMPUTATIONAL MATERIALS SCIENCE, 186, 109920 (2021). (DOI: 10.1016/j.commatsci.2020.109920) (abstract)
From atomic-scale to mesoscale: A characterization of geopolymer composites using molecular dynamics and peridynamics simulations, MR Sadat and K Muralidharan and GN Frantziskonis and LY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 186, 110038 (2021). (DOI: 10.1016/j.commatsci.2020.110038) (abstract)
Molecular dynamics studies on formation of stacking fault tetrahedra in FCC metals, AK Panda and R Divakar and A Singh and R Thirumurugesan and P Parameswaran, COMPUTATIONAL MATERIALS SCIENCE, 186, 110017 (2021). (DOI: 10.1016/j.commatsci.2020.110017) (abstract)
Mechanical properties and thickness-determined fracture mode of hexagonal boron nitride nanosheets under nanoindentation simulations, Y Liu and YC Pan and DQ Yin and SF Song and LY Lin and MX Zhang and XL Qi and JY Yao, COMPUTATIONAL MATERIALS SCIENCE, 186, 110047 (2021). (DOI: 10.1016/j.commatsci.2020.110047) (abstract)
Behaviors of carbon atoms induced by friction in mechanical polishing of diamond, HZ Liu and WJ Zong and X Cheng, COMPUTATIONAL MATERIALS SCIENCE, 186, 110069 (2021). (DOI: 10.1016/j.commatsci.2020.110069) (abstract)
Nanoindentation of bio-inspired graphene/nickel nanocomposites: A molecular dynamics simulation, YL Huang and ZY Yang and ZX Lu, COMPUTATIONAL MATERIALS SCIENCE, 186, 109969 (2021). (DOI: 10.1016/j.commatsci.2020.109969) (abstract)
Molecular dynamics simulation analysis of helium cluster growth conditions under tungsten surfaces, AY Hamid and JZ Sun and HY Zhang and T Stirner, COMPUTATIONAL MATERIALS SCIENCE, 186, 109994 (2021). (DOI: 10.1016/j.commatsci.2020.109994) (abstract)
Molecular dynamics simulation of mechanical properties of intercalated GO/C-S-H nanocomposites, D Fan and ST Yang and M Saafi, COMPUTATIONAL MATERIALS SCIENCE, 186, 110012 (2021). (DOI: 10.1016/j.commatsci.2020.110012) (abstract)
A novel approach to generate glass-ceramics samples for molecular dynamics simulations, BH Deng and JT Harris, COMPUTATIONAL MATERIALS SCIENCE, 186, 110008 (2021). (DOI: 10.1016/j.commatsci.2020.110008) (abstract)
Tensile behavior of nanoporous polyethylene reinforced with carbon- based nanostructures, U Degirmenci and AS Erturk and MB Yurtalan and M Kirca, COMPUTATIONAL MATERIALS SCIENCE, 186, 109971 (2021). (DOI: 10.1016/j.commatsci.2020.109971) (abstract)
Simulation of main chain liquid crystalline polymers using a Gay- Berne/Lennard-Jones hybrid model, E Cuierrier and S Ebrahimi and O Couture and A Soldera, COMPUTATIONAL MATERIALS SCIENCE, 186, 110041 (2021). (DOI: 10.1016/j.commatsci.2020.110041) (abstract)
Local slip resistances in equal-molar MoNbTi multi-principal element alloy, SZ Xu and YQ Su and WR Jian and IJ Beyerlein, ACTA MATERIALIA, 202, 68-79 (2021). (DOI: 10.1016/j.actamat.2020.10.042) (abstract)
Dissecting functional degradation in NiTi shape memory alloys containing amorphous regions via atomistic simulations, WS Ko and WS Choi and GL Xu and PP Choi and Y Ikeda and B Grabowski, ACTA MATERIALIA, 202, 331-349 (2021). (DOI: 10.1016/j.actamat.2020.10.070) (abstract)
Contribution of oxygen functional groups in graphene to the mechanical and interfacial behaviour of nanocomposites: Molecular dynamics and micromechanics study, S Yang and H Shin and M Cho, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 189, 105972 (2021). (DOI: 10.1016/j.ijmecsci.2020.105972) (abstract)
Nanotwin-induced strengthening in silicon: A molecular dynamics study, H Nobarani and N Zhang and MA Zaeem, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 189, 105990 (2021). (DOI: 10.1016/j.ijmecsci.2020.105990) (abstract)
High- and low-entropy layers in solids behind shock and ramp compression waves, KV Khishchenko and AE Mayer, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 189, 105971 (2021). (DOI: 10.1016/j.ijmecsci.2020.105971) (abstract)
ADP potential for the Au-Rh system and its application in element segregation of nanoparticles, G Wang and YS Xu and P Qian and YJ Su, COMPUTATIONAL MATERIALS SCIENCE, 186, 110002 (2021). (DOI: 10.1016/j.commatsci.2020.110002) (abstract)
Molecular dynamics simulations on the scattering of heavy gases on the composite surfaces, S Yousefi-Nasab and J Safdari and J Karimi-Sabet and MH Mallah, VACUUM, 183, 109864 (2021). (DOI: 10.1016/j.vacuum.2020.109864) (abstract)
First-principles investigation of electrons' thermal excitations in UN, UAl2 and ThN, B Szpunar and JI Ranasinghe and L Malakkal and JA Szpunar, SOLID STATE COMMUNICATIONS, 323, 114131 (2021). (DOI: 10.1016/j.ssc.2020.114131) (abstract)
How fluorine minimizes density fluctuations of silica glass: Molecular dynamics study with machine-learning assisted force-matching potential, S Urata and N Nakamura and K Aiba and T Tada and H Hosono, MATERIALS & DESIGN, 197, 109210 (2021). (DOI: 10.1016/j.matdes.2020.109210) (abstract)
Crystal binding effects on neutron scattering and criticality in U-Mo fuels, AA Saltos and NJ Peters and KD Hammond, JOURNAL OF NUCLEAR MATERIALS, 543 (2021). (abstract)
Collision cascade effects near an edge dislocation dipole in alpha-Fe: Induced dislocation mobility and enhanced defect clustering, S Heredia- Avalos and CD Denton and JC Moreno-Marin and E Martinez and MJ Caturla, JOURNAL OF NUCLEAR MATERIALS, 543, 152459 (2021). (DOI: 10.1016/j.jnucmat.2020.152459) (abstract)
Molecular dynamics simulations of nanodroplet evaporation of refrigerants, XH Wu and Z Yang and YY Duan, INTERNATIONAL JOURNAL OF REFRIGERATION, 121, 243-252 (2021). (DOI: 10.1016/j.ijrefrig.2020.10.014) (abstract)
Anomalously enhanced thermal performance of carbon-nanotubes coated micro heat pipes, ECJ Ng and TC Kueh and X Wang and AK Soh and YM Hung, ENERGY, 214, 118909 (2021). (DOI: 10.1016/j.energy.2020.118909) (abstract)
Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles, S Fukuhara and KM Bal and EC Neyts and Y Shibuta, CARBON, 171, 806-813 (2021). (DOI: 10.1016/j.carbon.2020.09.059) (abstract)
A multiscale cohesive law for carbon fiber networks, W Schill and LJ Abbott and JB Haskins, CARBON, 171, 376-384 (2021). (DOI: 10.1016/j.carbon.2020.09.007) (abstract)
Piezoelectric response and failure behavior of cement paste under external loading, M Laanaiya and A Zaoui, CEMENT AND CONCRETE RESEARCH, 139, 106257 (2021). (DOI: 10.1016/j.cemconres.2020.106257) (abstract)
Pressure-induced phase transition of isoreticular MOFs: Mechanical instability due to ligand buckling, PH Ying and J Zhang and Z Zhong, MICROPOROUS AND MESOPOROUS MATERIALS, 312, 110765 (2021). (DOI: 10.1016/j.micromeso.2020.110765) (abstract)
Local Plastic Properties near Grain Boundary in Magnesium by Nanoindentation, K Sudo and D Matsunaka and H Somekawa, JOURNAL OF THE JAPAN INSTITUTE OF METALS AND MATERIALS, 85, 1-6 (2021). (DOI: 10.2320/jinstmet.JD202001) (abstract)
Characterisation of pyrolysis kinetics and detailed gas species formations of engineering polymers via reactive molecular dynamics (ReaxFF), TBY Chen and ACY Yuen and B Lin and L Liu and ALP Lo and QN Chan and J Zhang and SCP Cheung and GH Yeoh, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 153, 104931 (2021). (DOI: 10.1016/j.jaap.2020.104931) (abstract)
Wetting behavior of metakaolinite on the basal surfaces - Molecular dynamics study, RP Chen and XY Liu and W Yang and Z Xia and X Kang and A Lushnikova, COMPUTERS AND GEOTECHNICS, 129, 103863 (2021). (DOI: 10.1016/j.compgeo.2020.103863) (abstract)
Interfacial adhesion mechanism between organic polymer coating and hydrating cement paste, NK Ilango and P Gujar and AK Nagesh and A Alex and P Ghosh, CEMENT & CONCRETE COMPOSITES, 115, 103856 (2021). (DOI: 10.1016/j.cemconcomp.2020.103856) (abstract)
Nonequilibrium Molecular Dynamics Simulations of Coal Ash, S Yu and RZ Chu and X Li and GG Wu and XL Meng, ENERGIES, 14, 11 (2021). (DOI: 10.3390/en14010011) (abstract)
Molecular Simulation and Statistical Learning Methods toward Predicting Drug-Polymer Amorphous Solid Dispersion Miscibility, Stability, and Formulation Design, DM Walden and Y Bundey and A Jagarapu and V Antontsev and K Chakravarty and J Varshney, MOLECULES, 26, 182 (2021). (DOI: 10.3390/molecules26010182) (abstract)
TiCl4 Dissolved in Ionic Liquid Mixtures from Ab Initio Molecular Dynamics Simulations, L Esser and R Macchieraldo and R Elfgen and M Sieland and BM Smarsly and B Kirchner, MOLECULES, 26, 79 (2021). (DOI: 10.3390/molecules26010079) (abstract)
Effect of Temperature on the Deformation Behavior of Copper Nickel Alloys under Sliding, SJ Eder and PG Grutzmacher and MR Ripoll and D Dini and C Gachot, MATERIALS, 14, 60 (2021). (DOI: 10.3390/ma14010060) (abstract)
Molecular dynamics investigation on the composition separation of binary organic mixture in a double-walled T-shaped carbon nanotube separator, XH Nie and L Zhao and Y Zhu and X Chen and S Deng, JOURNAL OF MOLECULAR LIQUIDS, 321, 114498 (2021). (DOI: 10.1016/j.molliq.2020.114498) (abstract)
Dispersion relation of square lattice waves in a two-dimensional binary complex plasma, ZC Fu and A Zampetaki and H Huang and CR Du, PHYSICS OF PLASMAS, 28, 014502 (2021). (DOI: 10.1063/5.0026106) (abstract)
Capsid opening enables genome release of iflaviruses, K Skubnik and L Sukenik and D Buchta and T Fuzik and M Prochazkova and J Moravcova and L Smerdova and A Pridal and R Vacha and P Plevka, SCIENCE ADVANCES, 7, eabd7130 (2021). (DOI: 10.1126/sciadv.abd7130) (abstract)
A molecular dynamics simulation on self-healing behavior based on disulfide bond exchange reactions, XR Zheng and H Yang and YG Sun and YQ Zhang and YF Guo, POLYMER, 212, 123111 (2021). (DOI: 10.1016/j.polymer.2020.123111) (abstract)
Molecular dynamics study of the shock response of polyurea, M Manav and M Ortiz, POLYMER, 212, 123109 (2021). (DOI: 10.1016/j.polymer.2020.123109) (abstract)
POOL BOILING ON DEFECTIVE GRAPHENE-COATED SURFACES: A MOLECULAR DYNAMICS STUDY, J Min and ZX Guo, JOURNAL OF ENHANCED HEAT TRANSFER, 28, 85-99 (2021). (DOI: 10.1615/JEnhHeatTransf.2020037002) (abstract)
Nanothermodynamic Description and Molecular Simulation of a Single- Phase Fluid in a Slit Pore, O Galteland and D Bedeaux and S Kjelstrup, NANOMATERIALS, 11, 165 (2021). (DOI: 10.3390/nano11010165) (abstract)
Investigation of Coalescence-Induced Droplet Jumping on Mixed- Wettability Superhydrophobic Surfaces, MJ Liao and LQ Duan, PROCESSES, 9, 142 (2021). (DOI: 10.3390/pr9010142) (abstract)
Interaction of Migrating Twin Boundaries with Obstacles in Magnesium, A Ostapovets and K Kushnir and K Mathis and F Siska, METALS, 11, 154 (2021). (DOI: 10.3390/met11010154) (abstract)
On the Size Effect of Additives in Amorphous Shape Memory Polymers, EM Zirdehi and H Dumlu and G Eggeler and F Varnik, MATERIALS, 14, 327 (2021). (DOI: 10.3390/ma14020327) (abstract)
Rounding Out the Understanding of ACD Toxicity with the Discovery of Cyclic Forms of Actin Oligomers, H Smith and N Pinkerton and DB Heisler and E Kudryashova and AR Hall and KR Karch and A Norris and V Wysocki and M Sotomayor and E Reisler and D Vavylonis and DS Kudryashov, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 718 (2021). (DOI: 10.3390/ijms22020718) (abstract)
Atomistic simulation of the effect of the dissolution and adsorption of hydrogen atoms on the fracture of alpha-Fe single crystal under tensile load, Z Wang and XM Shi and XS Yang and WQ He and SQ Shi and XQ Ma, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 1347-1361 (2021). (DOI: 10.1016/j.ijhydene.2020.09.216) (abstract)
Micromechanics of Void Nucleation and Early Growth at Incoherent Precipitates: Lattice-Trapped and Dislocation-Mediated Delamination Modes, QQ Zhao and BL Boyce and RB Sills, CRYSTALS, 11, 45 (2021). (DOI: 10.3390/cryst11010045) (abstract)
Machine Learning Based Prediction of Nanoscale Ice Adhesion on Rough Surfaces, S Ringdahl and SB Xiao and JY He and ZL Zhang, COATINGS, 11, 33 (2021). (DOI: 10.3390/coatings11010033) (abstract)
Adsorption of Pharmaceuticals onto Smectite Clay Minerals: A Combined Experimental and Theoretical Study, G Corbin and E Vulliet and B Lanson and A Rimola and P Mignon, MINERALS, 11, 62 (2021). (DOI: 10.3390/min11010062) (abstract)
Cooling under Applied Stress Rejuvenates Amorphous Alloys and Enhances Their Ductility, NV Priezjev, METALS, 11, 67 (2021). (DOI: 10.3390/met11010067) (abstract)
Numerical investigation of mechanical properties of aluminum-copper alloys at nanoscale, S Mojumder and MSH Thakur and M Islam and M Mahboob and M Motalab, JOURNAL OF NANOPARTICLE RESEARCH, 23, 3 (2021). (DOI: 10.1007/s11051-020-05137-6) (abstract)
Oxygen Permeation Resistances and Routes in Nanoscale Ionomer Thin Film on Platinum Surface, LH Fan and Y Wang and K Jiao, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 168, 014511 (2021). (DOI: 10.1149/1945-7111/abdd7d) (abstract)
How Does van der Waals Confinement Enhance Phonon Transport?*, XX Yu and DK Ma and CC Deng and X Wan and M An and H Meng and XB Li and XM Huang and N Yang, CHINESE PHYSICS LETTERS, 38, 014401 (2021). (DOI: 10.1088/0256-307X/38/1/014401) (abstract)
Computational and Experimental Approaches to Investigate Lipid Nanoparticles as Drug and Gene Delivery Systems, C Chan and S Du and YZ Dong and XL Cheng, CURRENT TOPICS IN MEDICINAL CHEMISTRY, 21, 92-114 (2021). (DOI: 10.2174/1568026620666201126162945) (abstract)
Arbitrary flow boundary conditions in smoothed dissipative particle dynamics: A generalized virtual rheometer, N Moreno and M Ellero, PHYSICS OF FLUIDS, 33, 012006 (2021). (DOI: 10.1063/5.0035936) (abstract)
Dynamic Crossover in Metallic Glass Nanoparticles*, S Zhang and WH Wang and PF Guan, CHINESE PHYSICS LETTERS, 38, 016802 (2021). (DOI: 10.1088/0256-307X/38/1/016802) (abstract)
Extending the resolution limits of nanoshape imprint lithography using molecular dynamics of polymer crosslinking, A Cherala and PN Pandya and KM Liechti and SV Sreenivasan, MICROSYSTEMS & NANOENGINEERING, 7, 13 (2021). (DOI: 10.1038/s41378-020-00225-y) (abstract)
Towards Efficient Short-Range Pair Interaction on Sunway Many-Core Architecture, JS Chen and H An and WT Han and Z Lin and X Liu, JOURNAL OF COMPUTER SCIENCE AND TECHNOLOGY, 36, 123-139 (2021). (DOI: 10.1007/s11390-020-9826-z) (abstract)
Coalescence of Al droplet impacting on a melt surface, M Yan and T Li and PR Zheng and F Chen and YY Jiang and H Li, RESULTS IN PHYSICS, 20, 103733 (2021). (DOI: 10.1016/j.rinp.2020.103733) (abstract)
Effects of Nb concentration and temperature on generalized stacking fault energy of Zr-Nb alloys by molecular dynamics simulations, HL Wang and RJ Pan and AT Tang and J She and XX Mi and L Wu and J Tan, MATERIALS RESEARCH EXPRESS, 8, 016540 (2021). (DOI: 10.1088/2053-1591/abde13) (abstract)
Effect of Chloride and Sulfate in the Immobilization of Cs-137 in C-S-H Gel, E Duque-Redondo and K Yamada and H Manzano, JOURNAL OF ADVANCED CONCRETE TECHNOLOGY, 19, 95-105 (2021). (DOI: 10.3151/jact.19.95) (abstract)
MONTE CARLO CALCULATION OF THERMODYNAMIC AND STRUCTURAL CHARACTERISTICS OF LIQUID HYDROCARBONS, AV Teplukhin, JOURNAL OF STRUCTURAL CHEMISTRY, 62, 70-82 (2021). (DOI: 10.1134/S002247662101008X) (abstract)
Grain-Boundary Sliding in Ice I-h: Tribology and Rheology at the Nanoscale, ID Ribeiro and M de Koning, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 627-634 (2021). (DOI: 10.1021/acs.jpcc.0c10032) (abstract)
Edge length-dependent interlayer friction of graphene, HW Zhang and YW Li and JF Qu and JN Zhang, RSC ADVANCES, 11, 328-334 (2021). (DOI: 10.1039/d0ra08457c) (abstract)
Molecular dynamics simulation of effect of temperature on Cu nanoparticles agglomeration of nanofluids, JT Wang and ZW Li and YT Jia and BB Wang and ZM Xu, JOURNAL OF NANOPARTICLE RESEARCH, 23, 28 (2021). (DOI: 10.1007/s11051-020-05131-y) (abstract)
Multi-particle molecular dynamics simulation: shell thickness effects on sintering process of Cu-Ag core-shell nanoparticles, SZ Li and Y Liu and FL Sun and HY Fang, JOURNAL OF NANOPARTICLE RESEARCH, 23, 6 (2021). (DOI: 10.1007/s11051-021-05144-1) (abstract)
On the first step in zinc deposition - A case of nonlinear coupling with the solvent, P Quaino and E Colombo and F Juarez and E Santos and G Belletti and A Gross and W Schmickler, ELECTROCHEMISTRY COMMUNICATIONS, 122, 106876 (2021). (DOI: 10.1016/j.elecom.2020.106876) (abstract)
Particle-based simulation of cold spray: Influence of oxide layer on impact process, AA Hemeda and C Zhang and XY Hu and D Fukuda and D Cote and IM Nault and A Nardi and VK Champagne and Y Ma and JW Palko, ADDITIVE MANUFACTURING, 37, 101517 (2021). (DOI: 10.1016/j.addma.2020.101517) (abstract)
On the mechanical properties of atomic and 3D printed zeolite-templated carbon nanotube networks, RS Ambekar and EF Oliveira and B Kushwaha and V Pal and LD Machado and SM Sajadi and RH Baughman and PM Ajayan and AK Roy and DS Galvao and CS Tiwary, ADDITIVE MANUFACTURING, 37, 101628 (2021). (DOI: 10.1016/j.addma.2020.101628) (abstract)
Gaining insights on high-temperature thermal conductivity and structure of oxide melts through experimental and molecular dynamics simulation study, J Yang and Y Kim and I Sohn, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 10, 268-281 (2021). (DOI: 10.1016/j.jmrt.2020.12.028) (abstract)
The role of entrance functionalization in carbon nanotube-based nanofluidic systems: An intrinsic challenge, R Tao and X Gao and DW Lin and YX Chen and YK Jin and XB Chen and SH Yao and PB Huang and J Zhang and ZG Li, PHYSICS OF FLUIDS, 33, 012015 (2021). (DOI: 10.1063/5.0037208) (abstract)
WebNet: A biomateriomic three-dimensional spider web neural net, EL Buehler and I Su and MJ Buehler, EXTREME MECHANICS LETTERS, 42, 101034 (2021). (DOI: 10.1016/j.eml.2020.101034) (abstract)
Adsorption of Cs+ Ion into Di- and Tri-Octahedral Vermiculites as Demonstrated by Classical Molecular Dynamics Simulation, A Takeuchi, MATERIALS TRANSACTIONS, 62, 469-478 (2021). (DOI: 10.2320/matertrans.MT-M2020274) (abstract)
Local Stress Field in Wafer Thinning Simulations with Phase Space Averaging, MC Wang and YH Huang and JM Li and L Xu and FL Zhu, CMC- COMPUTERS MATERIALS & CONTINUA, 68, 743-759 (2021). (DOI: 10.32604/cmc.2021.016372) (abstract)
Cyclic Plasticity of CoCrFeMnNi High-Entropy Alloy (HEA): A Molecular Dynamics Simulation, X Du and XC Lu and SY Shuang and ZW Wang and QL Xiong and GZ Kang and X Zhang, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 13, 2150006 (2021). (DOI: 10.1142/S175882512150006X) (abstract)
Modeling the Effect of External Electric Fields on the Dynamics of a Confined Water Nano-Droplet, M Kargar and A Lohrasebi, JOURNAL OF NANO RESEARCH, 67, 89-96 (2021). (DOI: 10.4028/www.scientific.net/JNanoR.67.89) (abstract)
The Local Rearrangement of Tension Deformation in AlSi Amorphous Alloy: A Molecular Dynamics Study, Y Li and HY Liang and YZ She and YL Wang, MATERIALS TRANSACTIONS, 62, 642-646 (2021). (DOI: 10.2320/matertrans.MT-M2020351) (abstract)
Theoretical Prediction of Grain Boundary Segregation Using Nano- Polycrystalline Grain Boundary Model, K Ito and H Sawada and S Ogata, MATERIALS TRANSACTIONS, 62, 575-581 (2021). (DOI: 10.2320/matertrans.MT-M2020352) (abstract)
Molecular Simulation of Electrode-Solution Interfaces, L Scalfi and M Salanne and B Rotenberg, ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 72, 72, 189-212 (2021). (DOI: 10.1146/annurev- physchem-090519-024042 physchem-090519-024042) (abstract)
Small-scale effects on the piezopotential properties of tapered gallium nitride nanowires: The synergy between surface and flexoelectric effects, J Zhang, NANO ENERGY, 79, 105489 (2021). (DOI: 10.1016/j.nanoen.2020.105489) (abstract)
Investigations into the role of non-bond interaction on gelation mechanism of silk fibroin hydrogel, XW Jiang and L Zheng and HH Wu and J Zhang, MATHEMATICAL BIOSCIENCES AND ENGINEERING, 18, 4071-4083 (2021). (DOI: 10.3934/mbe.2021204) (abstract)
Structural change of damaged polyethylene by beta-decay of substituted tritium using reactive force field, HL Li and S Fujiwara and H Nakamura and T Mizuguchi and A Nakata and T Miyazaki and S Saito, JAPANESE JOURNAL OF APPLIED PHYSICS, 60, SAAB06 (2021). (DOI: 10.35848/1347-4065/abbdc8) (abstract)
alpha-Helical Antimicrobial Peptide Encapsulation and Release from Boron Nitride Nanotubes: A Computational Study, MZ Dehaghani and F Yousefi and B Bagheri and F Seid and AH Mashhadzadeh and N Rabiee and P Zarrintaj and E Mostafavi and MR Saeb and YC Kim, INTERNATIONAL JOURNAL OF NANOMEDICINE, 16, 4277-4288 (2021). (DOI: 10.2147/IJN.S313855) (abstract)
Simulation of Elastic and Fatigue Properties of Epoxy/SiO2 Particle Composites through Molecular Dynamics, GG Zhao and JZ Chen and Y Lv and XY Zhang and L Huang, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 128, 339-357 (2021). (DOI: 10.32604/cmes.2021.015388) (abstract)
NUMERICAL MODELING OF HEAT TRANSFER AND BINDING BEHAVIOR ACROSS THE INTERFACE BETWEEN EPOXY AND GRAPHENE IN THERMAL INTERFACE MATERIALS, Y Wang, HEAT TRANSFER RESEARCH, 52, 1-11 (2021). (abstract)
ACCURATE AND EFFICIENT SPLITTING METHODS FOR DISSIPATIVE PARTICLE DYNAMICS, XC Shang, SIAM JOURNAL ON SCIENTIFIC COMPUTING, 43, A1929-A1949 (2021). (DOI: 10.1137/20M1336230) (abstract)
Segregation of Carbon in alpha-Fe Symmetrical Tilt Grain Boundaries Studied by First-Principles Based Interatomic Potential, TD Pham and TQ Nguyen and T Terai and Y Shibutani and M Sugiyama and K Sato, MATERIALS TRANSACTIONS, 62, 1057-1063 (2021). (DOI: 10.2320/matertrans.MT-M2021054) (abstract)
Predicting lanthanide coordination structures in solution with molecular simulation, DC Cantu, RARE-EARTH ELEMENT BIOCHEMISTRY: CHARACTERIZATION AND APPLICATIONS OF LANTHANIDE-BINDING BIOMOLECULES, 651, 193-233 (2021). (DOI: 10.1016/bs.mie.2021.02.002) (abstract)
Application of Molecular Dynamics Calculations to Elucidation of the Mechanism of Hydrogen-Induced Crack Initiation in Fracture Toughness Tests Using Tempered Martensitic Steels, K Matsubara, TETSU TO HAGANE- JOURNAL OF THE IRON AND STEEL INSTITUTE OF JAPAN, 107, 48-58 (2021). (DOI: 10.2355/tetsutohagane.TETSU-2021-043) (abstract)
Application of Grain Boundary Segregation Prediction Using a Nano- Polycrystalline Grain Boundary Model to Transition Metal Solute Elements: Prediction of Grain Boundary Segregation of Mn and Cr in bcc- Fe Polycrystals, K Ito and Y Tanaka and H Sawada, JOURNAL OF THE JAPAN INSTITUTE OF METALS AND MATERIALS, 85, 421-429 (2021). (DOI: 10.2320/jinstmet.J2021034) (abstract)
VISCOELASTIC MODULI OF HOMOGENEOUS FERROFLUIDS, R Peredo-Ortiz and KM Martinez and M Hernandez-Contreras, ROMANIAN JOURNAL OF PHYSICS, 66, 610 (2021). (abstract)
A NOVEL DESIGN OF PERISTALTIC CARBON NANO PUMP AND AN ANALYSIS OF HELIUM FLOW, MG Gunay and U Kemerli, MATERIALI IN TEHNOLOGIJE, 55, 877-883 (2021). (DOI: 10.17222/mit.2021.246) (abstract)
Modeling the mechanical properties of nanoparticles: a review, J Amodeo and L Pizzagalli, COMPTES RENDUS PHYSIQUE, 22, 35-66 (2021). (DOI: 10.5802/crphys.70) (abstract)
Shear-coupled migration of grain boundaries: the key missing link in the mechanical behavior of small-grained metals?, R Gautier and A Rajabzadeh and M Larranaga and N Combe and F Mompiou and M Legros, COMPTES RENDUS PHYSIQUE, 22, 19-34 (2021). (DOI: 10.5802/crphys.52) (abstract)
The core structure of screw dislocations with 001 Burgers vector inMg(2)SiO(4) olivine, S Mahendran and P Carrez and P Cordier, COMPTES RENDUS PHYSIQUE, 22, 7-18 (2021). (DOI: 10.5802/crphys.27) (abstract)
Stability of a Crystal at Temperatures below the Temperature of the End Point of the Melting Line: Molecular Dynamics Simulation, VG Baidakov and SP Protsenko, HIGH TEMPERATURE, 59, 62-65 (2021). (DOI: 10.1134/S0018151X20060048) (abstract)
From Cyclopentasilane to Thin-Film Transistors, M Gerwig and AS Ali and D Neubert and S Polster and U Bohme and G Franze and M Rosenkranz and A Popov and I Ponomarev and MPM Jank and C Viehweger and E Brendler and L Frey and P Kroll and E Kroke, ADVANCED ELECTRONIC MATERIALS, 7, 2000422 (2021). (DOI: 10.1002/aelm.202000422) (abstract)
Computational Screening of the Physical Properties of Water-in-Salt Electrolytes, T Mendez-Morales and ZJ Li and M Salanne, BATTERIES & SUPERCAPS, 4, 646-652 (2021). (DOI: 10.1002/batt.202000237) (abstract)
Effect of temperature on the evolution dynamics of voids in dynamic fracture of single crystal iron: a molecular dynamics study, S Rawat and S Chaturvedi, PHILOSOPHICAL MAGAZINE, 101, 657-672 (2021). (DOI: 10.1080/14786435.2020.1862429) (abstract)
Tyrosine phosphorylation regulates hnRNPA2 granule protein partitioning and reduces neurodegeneration, VH Ryan and TM Perdikari and MT Naik and CF Saueressig and J Lins and GL Dignon and J Mittal and AC Hart and NL Fawzi, EMBO JOURNAL, 40, e105001 (2021). (DOI: 10.15252/embj.2020105001) (abstract)
Micellization through complexation of oppositely charged diblock copolymers: Effects of composition, polymer architecture, salt of different valency, and thermoresponsive block, C Gioldasis and LN Gergidis and C Vlahos, JOURNAL OF POLYMER SCIENCE, 59, 191-204 (2021). (DOI: 10.1002/pol.20200754) (abstract)
Effect of esterification crosslinking on interfacial heat transfer between graphene and phase change material, L Cao and YJ Liu and D Zhang, COMPOSITE INTERFACES, 28, 1121-1135 (2021). (DOI: 10.1080/09276440.2020.1863179) (abstract)
QMCube (QM(3)): An all-purpose suite for multiscale QM/MM calculations, S Marti, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 447-457 (2021). (DOI: 10.1002/jcc.26465) (abstract)
Dissipative particle dynamics simulations of end-cross-linked nanogels, V Lenzi and MMD Ramos and LSA Marques, MOLECULAR SIMULATION, 47, 27-36 (2021). (DOI: 10.1080/08927022.2020.1859111) (abstract)
Crystallisation competition between cubic and hexagonal ice structures: molecular-dynamics insight, MR Ghaani and M Bernardi and NJ English, MOLECULAR SIMULATION, 47, 18-26 (2021). (DOI: 10.1080/08927022.2020.1859110) (abstract)
Accelerating Heterogeneous Multiscale Simulations of Advanced Materials Properties with Graph-Based Clustering, M Vassaux and K Gopalakrishnan and RC Sinclair and RA Richardson and PV Coveney, ADVANCED THEORY AND SIMULATIONS, 4, 2000234 (2021). (DOI: 10.1002/adts.202000234) (abstract)
Molecular-weight and cooling-rate dependence of polymer thermodynamics in molecular dynamics simulation, YC Wang and JF Zhang and MH Chiu and JH Li and CY Jui and TH Yang and WJ Lee, POLYMER JOURNAL, 53, 455-462 (2021). (DOI: 10.1038/s41428-020-00443-1) (abstract)
A theoretical insight into hydrogen clustering at defects in Ni, S He and MN Popov and W Ecker and R Pippan and VI Razumovskiy, PHILOSOPHICAL MAGAZINE LETTERS, 101, 68-78 (2021). (DOI: 10.1080/09500839.2020.1851054) (abstract)
Study on the interfacial thermal resistance between CNTs and Al with a TTM-MD model, LY Ren and QF Chen, MOLECULAR PHYSICS, 119, e1851417 (2021). (DOI: 10.1080/00268976.2020.1851417) (abstract)
Multiscale study of the dynamic friction coefficient due to asperity plowing, JQ Hu and HX Song and S Sandfeld and XM Liu and YG Wei, FRICTION, 9, 822-839 (2021). (DOI: 10.1007/s40544-020-0438-4) (abstract)
Identifying the Bottleneck for Heat Transport in Metal-Organic Frameworks, S Wieser and T Kamencek and JP Durholt and R Schmid and N Bedoya-Martinez and E Zojer, ADVANCED THEORY AND SIMULATIONS, 4, 2000211 (2021). (DOI: 10.1002/adts.202000211) (abstract)
NanoMaterialsCAD: Flexible Software for the Design of Nanostructures, G Nikoulis and P Grammatikopoulos and S Steinhauer and J Kioseoglou, ADVANCED THEORY AND SIMULATIONS, 4, 2000232 (2021). (DOI: 10.1002/adts.202000232) (abstract)
Simulation of Phase-Change-Memory and Thermoelectric Materials using Machine-Learned Interatomic Potentials: Sb2Te3, K Konstantinou and J Mavracic and FC Mocanu and SR Elliott, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 258, 2000416 (2021). (DOI: 10.1002/pssb.202000416) (abstract)
Superhierarchical Inorganic/Organic Nanocomposites Exhibiting Simultaneous Ultrahigh Dielectric Energy Density and High Efficiency, BC Luo and ZH Shen and ZM Cai and EK Tian and Y Yao and BW Li and A Kursumovic and JL MacManus-Driscoll and LT Li and LQ Chen and XH Wang, ADVANCED FUNCTIONAL MATERIALS, 31, 2007994 (2021). (DOI: 10.1002/adfm.202007994) (abstract)
RSM and MD-a roughness predictive model and simulation comparison of monocrystalline optical grade silicon, LN Abdulkadir and K Abou-El- Hossein and PB Odedeyi and MM Liman and AI Jumare, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 112, 437-451 (2021). (DOI: 10.1007/s00170-020-06277-8) (abstract)
Evolution of microstructural deformation mechanisms under equal-channel angular extrusion loading conditions: a molecular dynamics case study of single crystal titanium, S Rawat and N Mitra, PHILOSOPHICAL MAGAZINE, 101, 435-449 (2021). (DOI: 10.1080/14786435.2020.1844331) (abstract)
Cross-section effect on mechanics of nonlocal beams, L Li and RM Lin and YJ Hu, ARCHIVE OF APPLIED MECHANICS, 91, 1541-1556 (2021). (DOI: 10.1007/s00419-020-01839-4) (abstract)
CFD-DEM modelling of biofilm streamer oscillations and their cohesive failure in fluid flow, YQ Xia and PG Jayathilake and BW Li and P Zuliani and JJ Chen, BIOTECHNOLOGY AND BIOENGINEERING, 118, 918-929 (2021). (DOI: 10.1002/bit.27619) (abstract)
Molecular dynamics performance for coronavirus simulation by C, N, O, and S atoms implementation dreiding force field: drug delivery atomic interaction in contact with metallic Fe, Al, and steel, A Karimipour and A Amini and M Nouri and A D'Orazio and R Sabetvand and M Hekmatifar and A Marjani and QV Bach, COMPUTATIONAL PARTICLE MECHANICS, 8, 737-749 (2021). (DOI: 10.1007/s40571-020-00367-w) (abstract)
Atomistic modeling approach to the thermodynamics of sodium silicate glasses, PCM Fossati and TA Mellan and N Kuganathan and WE Lee, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 1331-1344 (2021). (DOI: 10.1111/jace.17549) (abstract)
Structural and transport properties for the superionic conductors AgI and RbAg4I5 through molecular dynamic simulation, EI Vivas and DP Lara and GM Alvaro, IONICS, 27, 781-788 (2021). (DOI: 10.1007/s11581-020-03819-8) (abstract)
Molecular Dynamics Study on the Effects of Metal Cations on Microscale Interfacial Properties of Oil-Water-Surfactant System, LJ Sun and KS Zhang and QY Zhao and YH Gu and CJ Zhou and WX Wang and DW Jing, TRANSPORT IN POROUS MEDIA, 140, 629-642 (2021). (DOI: 10.1007/s11242-020-01501-1) (abstract)
Predicting radiation damage in beryllium, YR Than and RW Grimes, PHILOSOPHICAL MAGAZINE, 101, 306-325 (2021). (DOI: 10.1080/14786435.2020.1834636) (abstract)
Pressure effect on structure and properties of rapidly cooled Mg70Zn30 alloy, LL Zhou and YF Mo and ZA Tian and FZ Li and XL Xie and RS Liu, JOURNAL OF MATERIALS SCIENCE, 56, 4420-4432 (2021). (DOI: 10.1007/s10853-020-05505-6) (abstract)
Stable and metastable structures and their energetics of asymmetric tilt grain boundaries in MgO: a simulated annealing approach, T Yokoi and Y Kondo and K Ikawa and A Nakamura and K Matsunaga, JOURNAL OF MATERIALS SCIENCE, 56, 3183-3196 (2021). (DOI: 10.1007/s10853-020-05488-4) (abstract)
Molecular dynamics simulation-based study of creep-ratcheting behavior of nanocrystalline aluminum, PN Babu and CS Becquart and S Pal, APPLIED NANOSCIENCE, 11, 565-581 (2021). (DOI: 10.1007/s13204-020-01595-5) (abstract)
Molecular dynamics simulations of helium migration, diffusion behavior of helium bubbles, and melting point of single crystal in bulk gamma- Fe, L Wan and SG Ma and RJ Zhang and XZ Cao and SX Jin and XQ Ye and T Gao, INDIAN JOURNAL OF PHYSICS, 95, 2375-2385 (2021). (DOI: 10.1007/s12648-020-01914-0) (abstract)
Structure and Dynamics of Supercooled Liquid Ge2Sb2Te5 from Machine- Learning-Driven Simulations, YX Zhou and HY Zhang and VL Deringer and W Zhang, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 15, 2000403 (2021). (DOI: 10.1002/pssr.202000403) (abstract)
Molecular thermodynamic understanding of transport behavior of CO2 at the ionic liquids-electrode interface, YL Wang and C Qian and F Huo and BH Xu and HY He and SJ Zhang, AICHE JOURNAL, 67, e17060 (2021). (DOI: 10.1002/aic.17060) (abstract)
Karamelo: an open source parallel C plus plus package for the material point method, A de Vaucorbeil and VP Nguyen and C Nguyen-Thanh, COMPUTATIONAL PARTICLE MECHANICS, 8, 767-789 (2021). (DOI: 10.1007/s40571-020-00369-8) (abstract)
Highly CO(2)Selective Metal-Organic Framework Membranes with Favorable Coulombic Effect, DS Chiou and HJ Yu and TH Hung and Q Lyu and CK Chang and JS Lee and LC Lin and DY Kang, ADVANCED FUNCTIONAL MATERIALS, 31, 2006924 (2021). (DOI: 10.1002/adfm.202006924) (abstract)
Molecular Dynamics Simulation of a Superhydrophobic Cellulose Derivative Targeted for Eco-Friendly Packaging Material, SQ Fernandes and CMR Madhuranthakam, MACROMOLECULAR THEORY AND SIMULATIONS, 30, 2000056 (2021). (DOI: 10.1002/mats.202000056) (abstract)
A review of advancements in coarse-grained molecular dynamics simulations, SY Joshi and SA Deshmukh, MOLECULAR SIMULATION, 47, 786-803 (2021). (DOI: 10.1080/08927022.2020.1828583) (abstract)
A new phase transformation route for the formation of metastable beta- Zr, XL An and KY An and H Zhang and XQ Ou and S Ni and M Song, JOURNAL OF MATERIALS SCIENCE, 56, 2672-2683 (2021). (DOI: 10.1007/s10853-020-05387-8) (abstract)
Atomistic insights into metal hardening, LA Zepeda-Ruiz and A Stukowski and T Oppelstrup and N Bertin and NR Barton and R Freitas and VV Bulatov, NATURE MATERIALS, 20, 315-+ (2021). (DOI: 10.1038/s41563-020-00815-1) (abstract)
Stress-Structure Relationship of the Reversible Associating Polymer Network under Start-up Shear Flow, AQ Liu and LJ Liu and WS Xu and XL Xu and JZ Chen and LJ An, CHINESE JOURNAL OF POLYMER SCIENCE, 39, 387-396 (2021). (DOI: 10.1007/s10118-020-2487-6) (abstract)
Residue of Corncob Gasification as Electrode of Supercapacitors: An Experimental and Theoretical Study, DC Martinez-Casillas and I Mascorro-Gutierrez and ML Betancourt-Mendiola and G Palestino and E Quiroga-Gonzalez and JE Pascoe-Sussoni and A Guillen-Lopez and J Muniz and AK Cuentas-Gallegos, WASTE AND BIOMASS VALORIZATION, 12, 4123-4140 (2021). (DOI: 10.1007/s12649-020-01248-2) (abstract)
Combined Molecular Dynamics Simulation and Rouse Model Analysis of Static and Dynamic Properties of Unentangled Polymer Melts with Different Chain Architectures, P Yao and LK Feng and HX Guo, CHINESE JOURNAL OF POLYMER SCIENCE, 39, 512-524 (2021). (DOI: 10.1007/s10118-020-2489-4) (abstract)
Effect of the Nanoparticle Functionalization on the Cavitation and Crazing Process in the Polymer Nanocomposites, YL Luo and TT Li and B Li and XL Chen and ZY Luo and YY Gao and LQ Zhang, CHINESE JOURNAL OF POLYMER SCIENCE, 39, 249-257 (2021). (DOI: 10.1007/s10118-020-2488-5) (abstract)
Structure and vibrations of cerium in silica glass from molecular dynamics simulations, Y Tian and W Han and XD Yuan and DX Hu and WG Zheng and QH Zhu and F Wang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 208-217 (2021). (DOI: 10.1111/jace.17453) (abstract)
DEM simulations of polydisperse media: efficient contact detection applied to investigate the quasi-static limit, T Shire and KJ Hanley and K Stratford, COMPUTATIONAL PARTICLE MECHANICS, 8, 653-663 (2021). (DOI: 10.1007/s40571-020-00361-2) (abstract)
Atomic and micro-structure features of nanoporous aluminosilicate glasses from reactive molecular dynamics simulations, TS Mahadevan and JC Du, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 229-242 (2021). (DOI: 10.1111/jace.17465) (abstract)
A computational study of water inUiO-66Zr-MOFs: Diffusion, hydrogen bonding network, and confinement effect, SS Wang and GB Zhou and YH Sun and LL Huang, AICHE JOURNAL, 67, e17035 (2021). (DOI: 10.1002/aic.17035) (abstract)
Insight into the combustion mechanism of nitroglycerin/nano-aluminum composite materials, Y Zhao and Z Mei and FQ Zhao and SY Xu and XH Ju, STRUCTURAL CHEMISTRY, 32, 387-394 (2021). (DOI: 10.1007/s11224-020-01640-7) (abstract)
Atomic rheology analysis of the external magnetic field effects on nanofluid in non-ideal microchannel via molecular dynamic method, YZ Zheng and XZ Zhang and M Nouri and A Amini and A Karimipour and M Hekmatifar and R Sabetvand and Q Ngooyen and A Karimipour, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 143, 1655-1663 (2021). (DOI: 10.1007/s10973-020-10191-2) (abstract)
On the advanced integral equation theory description of dense Yukawa one-component plasma liquids, FL Castello and P Tolias, CONTRIBUTIONS TO PLASMA PHYSICS, 61, e202000105 (2021). (DOI: 10.1002/ctpp.202000105) (abstract)
The influences of migration behaviors on annihilation of point defects trapped into grain boundaries in Tungsten, WH He and LF Zhou and X Gao and D Wang and TL Shen and ZG Wang and DY Yang and YH Li and JT Liu and ZY Liu, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 58, 218-225 (2021). (DOI: 10.1080/00223131.2020.1817809) (abstract)
Movement pattern of an ellipsoidal nanoparticle confined between solid surfaces: Theoretical model and molecular dynamics simulation, JQ Shi and XZ Zhu and K Sun and L Fang, FRICTION, 9, 1098-1109 (2021). (DOI: 10.1007/s40544-020-0402-2) (abstract)
Understanding thermal expansion of pressurized silica glass using topological pruning of ring structures, YJ Yang and H Tokunaga and K Hayashi and M Ono and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 114-127 (2021). (DOI: 10.1111/jace.17430) (abstract)
ILC1 drive intestinal epithelial and matrix remodelling, GM Jowett and MDA Norman and TTL Yu and PR Arevalo and D Hoogland and ST Lust and E Read and E Hamrud and NJ Walters and U Niazi and MWH Chung and D Marciano and OS Omer and T Zabinski and D Danovi and GM Lord and J Hilborn and ND Evans and CA Dreiss and L Bozec and OP Oommen and CD Lorenz and RMP da Silva and JF Neves and E Gentleman, NATURE MATERIALS, 20, 250-+ (2021). (DOI: 10.1038/s41563-020-0783-8) (abstract)
Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far, AT Celebi and SH Jamali and A Bardow and TJH Vlugt and OA Moultos, MOLECULAR SIMULATION, 47, 831-845 (2021). (DOI: 10.1080/08927022.2020.1810685) (abstract)
Progress and challenges in self-healing cementitious materials, CA Fernandez and M Correa and MT Nguyen and KA Rod and GL Dai and L Cosimbescu and R Rousseau and VA Glezakou, JOURNAL OF MATERIALS SCIENCE, 56, 201-230 (2021). (DOI: 10.1007/s10853-020-05164-7) (abstract)
Effect of defect guided out-of-plane deformations on the mechanical properties of graphene, TC Sagar and V Chinthapenta and MF Horstemeyer, FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 29, 83-99 (2021). (DOI: 10.1080/1536383X.2020.1813720) (abstract)
SulfonylPIM-1: A diverse separation membrane with dilation resistance, DM Anstine and NF Mendez and CM Colina, AICHE JOURNAL, 67, e17006 (2021). (DOI: 10.1002/aic.17006) (abstract)
Exploring rotation-translation coupling for a confined asymmetric rotor using molecular dynamics simulations: the case of the water molecule trapped inside a rare gas matrix, C Wespiser and P Ayotte and A Soldera, MOLECULAR SIMULATION, 47, 942-949 (2021). (DOI: 10.1080/08927022.2020.1807019) (abstract)
Study on phase transformation in cutting Ni-base superalloy based on molecular dynamics method, ZP Hao and ZZ Lou and YH Fan, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 235, 2065-2086 (2021). (DOI: 10.1177/0954406220951240) (abstract)
EMD analysis on the impact of temperature, volume fraction and molecular weight on the thermal conductivity of water-based nanofluids, SR Krishnan and VNN Namboothiri, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 146, 1525-1537 (2021). (DOI: 10.1007/s10973-020-10134-x) (abstract)
SAMPL7 TrimerTrip host-guest binding poses and binding affinities from spherical-coordinates-biased simulations, ZX Sun, JOURNAL OF COMPUTER- AIDED MOLECULAR DESIGN, 35, 105-115 (2021). (DOI: 10.1007/s10822-020-00335-9) (abstract)
Lithium and sodium ion binding in nanostructured carbon composites, DG Kizzire and AM Richter and DP Harper and DJ Keffer, MOLECULAR SIMULATION, 47, 878-887 (2021). (DOI: 10.1080/08927022.2020.1800689) (abstract)
Structural modifications of soda-lime silicate glasses using femtosecond pulse-laser irradiation, S Locker and JA Clark and SK Sundaram, INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE, 12, 25-35 (2021). (DOI: 10.1111/ijag.15823) (abstract)
Visualization of the flat electronic band in twisted bilayer graphene near the magic angle twist, MIB Utama and RJ Koch and K Lee and N Leconte and HY Li and SH Zhao and LL Jiang and JY Zhu and K Watanabe and T Taniguchi and PD Ashby and A Weber-Bargioni and A Zettl and C Jozwiak and J Jung and E Rotenberg and A Bostwick and F Wang, NATURE PHYSICS, 17, 184-+ (2021). (DOI: 10.1038/s41567-020-0974-x) (abstract)
Molecular dynamics simulation of grain size effect on friction and wear of nanocrystalline zirconium, KH Zhu and XY Zhang and XL Yuan and G Li and PD Ren, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART J-JOURNAL OF ENGINEERING TRIBOLOGY, 235, 1211-1221 (2021). (DOI: 10.1177/1350650120945079) (abstract)
Melting of alkane nanocrystals: towards a representation of polyethylene, A Shamloo and D Rodrigue and A Soldera, MOLECULAR SIMULATION, 47, 900-904 (2021). (DOI: 10.1080/08927022.2020.1797020) (abstract)
Relationship between contact size and static friction: An approach for rigid crystalline surfaces, H Chen and XL Gao, FRICTION, 9, 502-512 (2021). (DOI: 10.1007/s40544-019-0352-9) (abstract)
Investigating the effect of flow direction on suffusion and its impacts on gap-graded granular soils, H Xiong and ZY Yin and JD Zhao and Y Yang, ACTA GEOTECHNICA, 16, 399-419 (2021). (DOI: 10.1007/s11440-020-01012-9) (abstract)
Atomic-scale simulation of hugoniot relations and energy dissipation of polyurea under high-speed shock, KL Yao and DY Chu and T Li and ZL Liu and BH Guo and J Xu and Z Zhuang, ENGINEERING COMPUTATIONS, 38, 1209-1225 (2021). (DOI: 10.1108/EC-10-2019-0482) (abstract)
Molecular dynamics study of anisotropic behaviours of water droplet on textured surfaces with various energies, WY Ding and D Han and JZ Zhang and QM Ma and XY Li and JC Zhang and XY Wang, MOLECULAR PHYSICS, 119 (2021). (DOI: 10.1080/00268976.2020.1785028) (abstract)
Evidence for protein misfolding in the presence of nanoplastics, O Holloczki, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 121, e26372 (2021). (DOI: 10.1002/qua.26372) (abstract)
Orientation-Dependent Morphology and Evolution of Interfacial Dislocation Networks in Ni-Based Single-Crystal Superalloys: A Molecular Dynamics Simulation, B Chen and WP Wu and MX Chen, ACTA MECHANICA SOLIDA SINICA, 34, 79-90 (2021). (DOI: 10.1007/s10338-020-00172-1) (abstract)
Review of the Frenkel-Ladd technique for computing free energies of crystalline solids, RKR Addula and SK Veesam and SN Punnathanam, MOLECULAR SIMULATION, 47, 824-830 (2021). (DOI: 10.1080/08927022.2020.1775221) (abstract)
Deep convolutional neural network aided optimization for cold spray 3D simulation based on molecular dynamics, ZX Cheng and H Wang and GR Liu, JOURNAL OF INTELLIGENT MANUFACTURING, 32, 1009-1023 (2021). (DOI: 10.1007/s10845-020-01599-6) (abstract)
Which is better? Experimental and simulation analyses of the chemical modification of carbon nanotubes to improve their dispersion in water, I Montes-Zavala and EO Castrejon-Gonzalez and V Rico-Ramirez and E Perez and DA Santamaria-Razo and JA Gonzalez-Calderon, JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY, 42, 1338-1349 (2021). (DOI: 10.1080/01932691.2020.1763179) (abstract)
Molecular dynamics simulation on explosive boiling of thin liquid argon films on cone-shaped Al-Cu-based nanostructures, A Qasemian and M Qanbarian and B Arab, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 145, 269-278 (2021). (DOI: 10.1007/s10973-020-09748-y) (abstract)
A comprehensive analysis of the mechanical properties and fracture analysis of metallic glass nanocomposites reinforced by carbon nanotubes and Cu nanowires: A molecular dynamics study, S Ajori and H Parsapour and R Ansari, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 28, 2531-2550 (2021). (DOI: 10.1080/15376494.2020.1746447) (abstract)
Nonequilibrium versus equilibrium molecular dynamics for calculating the thermal conductivity of nanofluids, M Nejatolahi and AA Golneshan and R Kamali and S Sabbaghi, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 144, 1467-1481 (2021). (DOI: 10.1007/s10973-020-09595-x) (abstract)
Cohesive Zone Modeling of Crack Propagation in FCC Single Crystals via Atomistic Simulations, GH Lee and JH Kim and HG Beom, METALS AND MATERIALS INTERNATIONAL, 27, 584-592 (2021). (DOI: 10.1007/s12540-020-00693-x) (abstract)
Multiscale analysis of friction behavior at fretting interfaces, ZN Zhang and SH Pan and N Yin and B Shen and J Song, FRICTION, 9, 119-131 (2021). (DOI: 10.1007/s40544-019-0341-z) (abstract)
Dislocation Damping and Defect Friction Damping in Magnesium: Molecular Dynamics Study, JY Zhai and XY Song and AY Xu and YG Chen and QK Han, METALS AND MATERIALS INTERNATIONAL, 27, 1458-1468 (2021). (DOI: 10.1007/s12540-019-00566-y) (abstract)
Structural Mechanisms of the Cooling Rate Effect on the Deformation Behaviors in Metallic Glasses, B Zhou and MF Li and F Xiong and L Yang, METALS AND MATERIALS INTERNATIONAL, 27, 1060-1068 (2021). (DOI: 10.1007/s12540-019-00513-x) (abstract)
Cyclic Plastic Deformation Response of Nanocrystalline BCC Iron, A Rajput and SK Paul, METALS AND MATERIALS INTERNATIONAL, 27, 825-837 (2021). (DOI: 10.1007/s12540-019-00475-0) (abstract)
An overview: multiscale simulation in understanding the radiation damage accumulation of reactor materials, DD Chen and XF He and GS Chu and X He and LX Jia and ZS Wang and W Yang and CJ Hu, SIMULATION- TRANSACTIONS OF THE SOCIETY FOR MODELING AND SIMULATION INTERNATIONAL, 97, 659-675 (2021). (DOI: 10.1177/0037549719880940) (abstract)
Mechanical Properties of Soot Particles: The Impact of Crosslinked Polycyclic Aromatic Hydrocarbons, L Pascazio and JW Martin and ML Botero and M Sirignano and A D'Anna and M Kraft, COMBUSTION SCIENCE AND TECHNOLOGY, 193, 643-663 (2021). (DOI: 10.1080/00102202.2019.1668380) (abstract)
Temperature-dependent mechanical properties of defective graphene reinforced polymer nanocomposite, R Sun and LL Li and SY Zhao and C Feng and S Kitipornchai and J Yang, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 28, 1010-1019 (2021). (DOI: 10.1080/15376494.2019.1625987) (abstract)
Unification of Eringen's nonlocal parameter through an optimization- based approach, M Tuna and M Kirca, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 28, 839-848 (2021). (DOI: 10.1080/15376494.2019.1601312) (abstract)
Effects of Commensurability on the Friction and Energy Dissipation in Graphene/Graphene Interface, R Lin and ZY Wei and YF Chen, 2020 IEEE 15TH INTERNATIONAL CONFERENCE ON NANO/MICRO ENGINEERED AND MOLECULAR SYSTEM (IEEE NEMS 2020), 524-528 (2020). (abstract)
Atomic-Device Hybrid Modeling of Relaxation Effect in Analog RRAM for Neuromorphic Computing, F Xu and B Gao and Y Xi and JS Tang and HQ Wu and H Qian, 2020 IEEE INTERNATIONAL ELECTRON DEVICES MEETING (IEDM) (2020). (DOI: 10.1109/IEDM13553.2020.9372114) (abstract)
A Deep Reinforcement Learning Method for Solving Task Mapping Problems with Dynamic Traffic on Parallel Systems, YC Wang and J Chou and IH Chung, PROCEEDINGS OF INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING IN ASIA-PACIFIC REGION (HPC ASIA 2021), 1-10 (2020). (DOI: 10.1145/3432261.3432262) (abstract)
Achieving Computation-Communication Overlap with Overdecomposition on GPU Systems, J Choi and DF Richards and LV Kale, PROCEEDINGS OF 2020 IEEE/ACM FIFTH INTERNATIONAL WORKSHOP ON EXTREME SCALE PROGRAMMING MODELS AND MIDDLEWARE (ESPM2 2020), 1-10 (2020). (DOI: 10.1109/ESPM251964.2020.00006) (abstract)
Quantifying the impact of network congestion on application performance and network metrics, YJ Zhang and T Groves and B Cook and NJ Wright and AK Coskun, 2020 IEEE INTERNATIONAL CONFERENCE ON CLUSTER COMPUTING (CLUSTER 2020), 162-168 (2020). (DOI: 10.1109/CLUSTER49012.2020.00026) (abstract)
Machine learning Minkoswki functionals of neutron star crusts, JA Lopez and JA Munoz and CO Dorso and GA Frank, 27TH INTERNATIONAL NUCLEAR PHYSICS CONFERENCE (INPC2019), 1643, 012054 (2020). (DOI: 10.1088/1742-6596/1643/1/012054) (abstract)
The High-Angle Grain Boundaries of BCC Titanium: Structure, Energy, Width of Special Boundaries. Molecular Dynamics Simulation, MG Urazaliev and ME Stupak and VV Popov, VII INTERNATIONAL YOUNG RESEARCHERS' CONFERENCE - PHYSICS, TECHNOLOGY, INNOVATIONS (PTI-2020), 2313, 030069 (2020). (DOI: 10.1063/5.0032280) (abstract)
Machine Learning Interatomic Potential for Molten TiZrHfNb, IA Balyakin and AA Rempel, VII INTERNATIONAL YOUNG RESEARCHERS' CONFERENCE - PHYSICS, TECHNOLOGY, INNOVATIONS (PTI-2020), 2313, 030037 (2020). (DOI: 10.1063/5.0032302) (abstract)
A COMBINED CLASSICAL MOLECULAR DYNAMICS SIMULATIONS AND AB INITIO CALCULATIONS APPROACH TO STUDY a-SI:H/c-SI INTERFACES, F Buonocore and S Giusepponi and M Celino and PL Garcia-Muller and R Mayo-Garcia, 2020 WINTER SIMULATION CONFERENCE (WSC), 3117-3127 (2020). (DOI: 10.1109/WSC48552.2020.9383917) (abstract)
The confinement effect of BNNT nanofillers on the thermal conductivity of PE from molecular simulation, YY Ren and ZL Zhou and J Zhou and K Wu, PROCEEDINGS OF THE 2020 3RD IEEE INTERNATIONAL CONFERENCE ON DIELECTRICS (ICD 2020), 233-236 (2020). (DOI: 10.1109/ICD46958.2020.9341979) (abstract)
Molecular Dynamics Simulations of Phosphorus Migration in a Grain Boundary of alpha-Iron, K Ebihara and T Suzudo, TMS 2020 149TH ANNUAL MEETING & EXHIBITION SUPPLEMENTAL PROCEEDINGS, 995-1002 (2020). (DOI: 10.1007/978-3-030-36296-6_93) (abstract)
Effect of Ni-Nb Metallic Glass on Moderating the Shock Damage in Crystalline Ni-Amorphous Ni62Nb38 Nanocomposite Structure: A Molecular Dynamics Study, KV Reddy and S Pal, TMS 2020 149TH ANNUAL MEETING & EXHIBITION SUPPLEMENTAL PROCEEDINGS, 909-921 (2020). (DOI: 10.1007/978-3-030-36296-6_85) (abstract)
Multi-scale Modeling of Hydrogen Embrittlement in High-Strength Steels, TM Hatem, TMS 2020 149TH ANNUAL MEETING & EXHIBITION SUPPLEMENTAL PROCEEDINGS, 561-570 (2020). (DOI: 10.1007/978-3-030-36296-6_52) (abstract)
Discrete Integrated Circuit Electronics (DICE), Z Fredin and J Zemanek and C Blackburn and E Strand and A Abdel-Rahman and P Rowles and N Gershenfeld, 2020 IEEE HIGH PERFORMANCE EXTREME COMPUTING CONFERENCE (HPEC) (2020). (abstract)
GVPRoF: A Value Profiler for GPU-Based Clusters, KR Zhou and YM Hao and J Mellor-Crummey and XZ Meng and X Liu, PROCEEDINGS OF SC20: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC20) (2020). (DOI: 10.1109/SC41405.2020.00093) (abstract)
PARCOACH Extension for Static MPI Nonblocking and Persistent Communication Validation, VM Nguyen and E Saillard and J Jaeger and D Barthou and P Carribault, PROCEEDINGS OF CORRECTNESS 2020: FOUTH IEEE/ACM INTERNATIONAL WORKSHOP ON SOFTWARE CORRECTNESS FOR HPC APPLICATIONS, 31-39 (2020). (DOI: 10.1109/Correctness51934.2020.00009) (abstract)
Usability and Performance Improvements in Hatchet, S Brink and I Lumsden and C Scully-Allison and K Williams and O Pearce and T Gamblin and M Taufer and KE Isaacs and A Bhatele, PROCEEDINGS OF 2020 IEEE/ACM INTERNATIONAL WORKSHOP ON HPC USER SUPPORT TOOLS (HUST) AND THE WORKSHOP ON PROGRAMMING AND PERFORMANCE VISUALIZATION TOOLS (PROTOOLS), 49-58 (2020). (DOI: 10.1109/HUSTProtools51951.2020.00013) (abstract)
The Role of Faceting in {10(1)over-bar2} Twin Nucleation, CD Barrett, MAGNESIUM TECHNOLOGY 2020, 129-134 (2020). (DOI: 10.1007/978-3-030-36647-6_21) (abstract)
Insights on Solidification of Mg and Mg-Al Alloys by Large Scale Atomistic Simulations, A Mahata and MA Zaeem, MAGNESIUM TECHNOLOGY 2020, 51-53 (2020). (DOI: 10.1007/978-3-030-36647-6_10) (abstract)
Features of Structural Transformations under Deformation of Nanocrystalline BCC Fe, KP Zolnikov and DS Kryzhevich and AV Korchuganov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY, 2310, 020366 (2020). (DOI: 10.1063/5.0034178) (abstract)
Parallel Computing for the Simulation of Deformation of Hexagonal Close-Packed Crystal (HCP), AM Vlasova, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY, 2310, 020349 (2020). (DOI: 10.1063/5.0034508) (abstract)
Study of Polycrystalline Metal Surface Treatment. Molecular Dynamics Simulation, AY Nikonov and AM Nikonova, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY, 2310, 020226 (2020). (DOI: 10.1063/5.0034151) (abstract)
Molecular Dynamic Study of the Mechanical Properties of TiAlTaN Coating on a Titanium Substrate Subjected to Scratching, AY Nikonov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY, 2310, 020225 (2020). (DOI: 10.1063/5.0034153) (abstract)
Molecular Dynamic Study of Peculiarities of Plastic Deformation of Anisotropic Crystals, AY Nikonov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY, 2310, 020224 (2020). (DOI: 10.1063/5.0034141) (abstract)
Mechanisms of Grain Growth in Nanocrystalline Cu under Tension, DS Kryzhevich and KP Zolnikov and AV Korchuganov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY, 2310, 020170 (2020). (DOI: 10.1063/5.0034202) (abstract)
Activation of Plastic Deformation Mechanisms in Nanocrystalline Iron, AV Korchuganov and DS Kryzhevich and KP Zolnikov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY, 2310, 020157 (2020). (DOI: 10.1063/5.0034219) (abstract)
Molecular Dynamic Study of the Effects of Interface Between alpha-Ti and beta-Ti on the Development of Plastic Deformation during Scratch Testing, AI Dmitriev and AY Nikonov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY, 2310, 020075 (2020). (DOI: 10.1063/5.0034578) (abstract)
DRCCTPROF: A Fine-Grained Call Path Profiler for ARM-Based Clusters, QD Zhao and X Liu and M Chabbi, PROCEEDINGS OF SC20: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC20) (2020). (DOI: 10.1109/SC41405.2020.00034) (abstract)
Pushing the Limit of Molecular Dynamics with Ab Initio Accuracy to 100 Million Atoms with Machine Learning, WL Jia and H Wang and MH Chen and DH Lu and L Lin and R Car and E Weinan and LF Zhang, PROCEEDINGS OF SC20: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC20) (2020). (DOI: 10.1109/SC41405.2020.00009) (abstract)
Rocket: Efficient and Scalable All-Pairs Computations on Heterogeneous Platforms, S Heldens and P Hijma and B Van Werkhoven and J Maassen and H Bal and R Van Nieuwpoort, PROCEEDINGS OF SC20: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC20) (2020). (DOI: 10.1109/SC41405.2020.00105) (abstract)
Cell-List based Molecular Dynamics on Many-Core Processors: A Case Study on Sunway TaihuLight Supercomputer, XH Duan and P Gao and M Zhang and TJ Zhang and HS Meng and YX Li and B Schmidt and HH Fu and L Gan and W Xue and WG Liu and GW Yang, PROCEEDINGS OF SC20: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC20) (2020). (abstract)
An In-Depth Analysis of the Slingshot Interconnect, D De Sensi and S Di Girolamo and KH McMahon and D Roweth and T Hoefler, PROCEEDINGS OF SC20: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC20) (2020). (DOI: 10.1109/SC41405.2020.00039) (abstract)
Warwick Data Store: A Data Structure Abstraction Library, RO Kirk and M Nolten and R Kevis and TR Law and S Maheswaran and SA Wright and S Powell and GR Mudalige and SA Jarvis, PROCEEDINGS OF 2020 IEEE/ACM PERFORMANCE MODELING, BENCHMARKING AND SIMULATION OF HIGH PERFORMANCE COMPUTER SYSTEMS (PMBS 2020), 71-85 (2020). (DOI: 10.1109/PMBS51919.2020.00013) (abstract)
Lightweight Measurement and Analysis of HPC Performance Variability, J Dominguez-Trujillo and K Haskins and SJ Khouzani and C Leap and S Tashakkori and Q Wofford and T Estrada and PG Bridges and PM Widener, PROCEEDINGS OF 2020 IEEE/ACM PERFORMANCE MODELING, BENCHMARKING AND SIMULATION OF HIGH PERFORMANCE COMPUTER SYSTEMS (PMBS 2020), 50-60 (2020). (DOI: 10.1109/PMBS51919.2020.00011) (abstract)
Size-Dependent Melting Behavior of Silver Nanoparticles: A Molecular Dynamics Study, B Natalich and Y Kravchenko and O Maksakova and V Borysiuk, MICROSTRUCTURE AND PROPERTIES OF MICRO- AND NANOSCALE MATERIALS, FILMS, AND COATINGS (NAP 2019), 240, 343-352 (2020). (DOI: 10.1007/978-981-15-1742-6_33) (abstract)
Breathing dynamics of 2-crowdions in platinum, AM Bayazitov and EA Korznikova and IA Shepelev and PV Zakharov and SV Dmitriev, SARATOV FALL MEETING 2019: COMPUTATIONS AND DATA ANALYSIS: FROM NANOSCALE TOOLS TO BRAIN FUNCTIONS, 11459, 114590Z (2020). (DOI: 10.1117/12.2565760) (abstract)
Thermal Conductivity of CsPbBr3 Halide Perovskite: Photoacoustic Measurements and Molecular Dynamics Analysis, A Kanak and P Lishchuk and V Kuryliuk and A Kuzmich and D Lacroix and Y Khalavka and M Isaiev, THERMOPHYSICS 2020: 25TH INTERNATIONAL MEETING, 2305, 020006 (2020). (DOI: 10.1063/5.0033821) (abstract)
Nano-Scale Water Poiseuille Flow: MD Computational Experiment, A Maknickas and G Skarbalius and A Dziugys and E Misiulis, 4TH POLISH CONGRESS OF MECHANICS AND THE 23RD INTERNATIONAL CONFERENCE ON COMPUTER METHODS IN MECHANICS, 2239, 020029 (2020). (DOI: 10.1063/5.0007798) (abstract)
Integrating Machine Learning with HPC-driven Simulations for Enhanced Student Learning, V Jadhao and JCS Kadupitiya, PROCEEDINGS OF EDUHPC 2020: WORKSHOP ON EDUCATION FOR HIGH PERFORMANCE COMPUTING, 25-34 (2020). (DOI: 10.1109/EduHPC51895.2020.00009) (abstract)
Thermal Transport in Carbon Doped Armchair Stanene Nanoribbons: A Molecular Dynamics Study, IA Navid and MAZ Mamun and M Hasan and S Subrina, 2020 IEEE REGION 10 SYMPOSIUM (TENSYMP) - TECHNOLOGY FOR IMPACTFUL SUSTAINABLE DEVELOPMENT, 1848-1851 (2020). (abstract)
Investigation on the Temperature and Size Dependent Mechanical Properties and Failure Behavior of Zinc Blende (ZB) Gallium Nitride (GaN) Semiconducting Nanowire, MH Rahman and S Mitra and M Motalab and T Rakib, 2020 IEEE REGION 10 SYMPOSIUM (TENSYMP) - TECHNOLOGY FOR IMPACTFUL SUSTAINABLE DEVELOPMENT, 22-25 (2020). (abstract)
Running HTC and HPC applications opportunistically across private, academic and public clouds, A Lahiff and S De Witt and M Caballer and G La Rocca and S Pamela and D Coster, 24TH INTERNATIONAL CONFERENCE ON COMPUTING IN HIGH ENERGY AND NUCLEAR PHYSICS (CHEP 2019), 245, 07032 (2020). (DOI: 10.1051/epjconf/202024507032) (abstract)
Advanced imaging and simulations of precipitate interfaces in aluminium alloys and their role in phase transformations, ZZ Zhang and L Bourgeois and Y Zhang and JM Rosalie and N Medhekar, 17TH INTERNATIONAL CONFERENCE ON ALUMINIUM ALLOYS 2020 (ICAA17), 326, 09003 (2020). (DOI: 10.1051/matecconf/202032609003) (abstract)
Detailed investigation of the shearing mechanism of beta '' precipitates in Al-Mg-Si alloys, E Christiansen and CD Marioara and IG Ringdalen and R Bjorge and B Holmedal and OS Hopperstad and R Holmestad, 17TH INTERNATIONAL CONFERENCE ON ALUMINIUM ALLOYS 2020 (ICAA17), 326, 01005 (2020). (DOI: 10.1051/matecconf/202032601005) (abstract)
Biological verification of the long-range effect for silicon light irradiation for planaria, AV Stepanov and DI Tetelbaum and AI Dimitrieva and AV Konstantinova and DS Yumanov and AP Popov and AV Kovalenko, INTERNATIONAL AGROSCIENCE CONFERENCE (AGROSCIENCE-2019), 433, 012009 (2020). (DOI: 10.1088/1755-1315/433/1/012009) (abstract)
SeeSAw: Optimizing Performance of In-Situ Analytics Applications under Power Constraints, I Marincic and V Vishwanath and H Hoffmann, 2020 IEEE 34TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM IPDPS 2020, 789-798 (2020). (DOI: 10.1109/IPDPS47924.2020.00086) (abstract)
Measurements of errors in large-scale computational simulations at runtime, MN Dinh and QM Nguyen, 2020 RIVF INTERNATIONAL CONFERENCE ON COMPUTING & COMMUNICATION TECHNOLOGIES (RIVF 2020), 291-297 (2020). (abstract)
Molecular dynamics simulation of the microscopic interaction in Cu/water nanofluid, L Zhang and LC Tian and AL Zhang and PP Qu and YY Jing and HM Chen, 2020 6TH INTERNATIONAL CONFERENCE ON ENERGY, ENVIRONMENT AND MATERIALS SCIENCE, 585, 012135 (2020). (DOI: 10.1088/1755-1315/585/1/012135) (abstract)
Tracking scientific simulation using online time-series modelling, MN Dinh and CT Vo and D Abramson, 2020 20TH IEEE/ACM INTERNATIONAL SYMPOSIUM ON CLUSTER, CLOUD AND INTERNET COMPUTING (CCGRID 2020), 202-211 (2020). (DOI: 10.1109/CCGrid49817.2020.00-73) (abstract)
Silica glass structure simulations for optical fiber application, Z Varallyay and K Mukasa and B Csengeri and Z Puskas and B Nemeth and P Szelestey, 2020 OPTO-ELECTRONICS AND COMMUNICATIONS CONFERENCE (OECC 2020) (2020). (abstract)
Machine Learning Prediction of Defect Formation Energies in a-SiO2, D Milardovich and M Jech and D Waldhoer and M Waltl and T Grasser, 2020 INTERNATIONAL CONFERENCE ON SIMULATION OF SEMICONDUCTOR PROCESSES AND DEVICES (SISPAD 2020), 339-342 (2020). (abstract)
Reactive Force-Field Molecular Dynamics Study of the Silicon-Germanium Deposition Processes by Plasma Enhanced Chemical Vapor Deposition, N Uene and T Mabuchi and M Zaitsu and S Yasuhara and T Tokumasu, 2020 INTERNATIONAL CONFERENCE ON SIMULATION OF SEMICONDUCTOR PROCESSES AND DEVICES (SISPAD 2020), 105-108 (2020). (abstract)
Molecular Dynamics Modeling of the Radial Heat Transfer from Silicon Nanowires, I Bejenari and A Burenkov and P Pichler and I Deretzis and A La Magna, 2020 INTERNATIONAL CONFERENCE ON SIMULATION OF SEMICONDUCTOR PROCESSES AND DEVICES (SISPAD 2020), 67-70 (2020). (abstract)
Towards Communication Profile, Topology and Node Failure aware Process Placement, I Vardas and M Ploumidis and M Marazakis, 2020 IEEE 32ND INTERNATIONAL SYMPOSIUM ON COMPUTER ARCHITECTURE AND HIGH PERFORMANCE COMPUTING (SBAC-PAD 2020), 241-248 (2020). (DOI: 10.1109/SBAC- PAD49847.2020.00041 PAD49847.2020.00041) (abstract)
Predicting the lifetime of nanoelements: a new trend in micromechanics, K Sergiy and T Andrei and K Eugene and M Yuriy and S Nataliya, 1ST VIRTUAL EUROPEAN CONFERENCE ON FRACTURE - VECF1, 28, 116-123 (2020). (DOI: 10.1016/j.prostr.2020.10.015) (abstract)
Effect of Stone-Thrower-Walls Defect on Mechanical Properties of Bi- layer Graphene - A Molecular Dynamics Study, M Joshi and E Sharma and A Anand and M Thirugnanam and G Rajasekaran, 3RD INTERNATIONAL CONFERENCE ON ADVANCES IN MECHANICAL ENGINEERING (ICAME 2020), PTS 1-6, 912, 032084 (2020). (DOI: 10.1088/1757-899X/912/3/032084) (abstract)
ATOMISTIC INVESTIGATION ON MECHANICAL PROPERTIES OF Sn-Ag-Cu BASED NANOCRYSTALLINE SOLDER MATERIAL, M Motalab and RASI Subad and A Ahmed and P Bose and R Paul and JC Suhling, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION - 2019, VOL 12: ADVANCED MATERIALS: DESIGN, PROCESSING, CHARACTERIZATION, AND APPLICATIONS, V012T10A035 (2020). (abstract)
Versatile Dynamics Simulator: Dedicated Particle Dynamics Software for Construction Materials Science, V Smirnov and E Korolev, INTERNATIONAL SCIENTIFIC CONFERENCE ENERGY MANAGEMENT OF MUNICIPAL FACILITIES AND SUSTAINABLE ENERGY TECHNOLOGIES, EMMFT 2018, VOL 1, 982, 798-808 (2020). (DOI: 10.1007/978-3-030-19756-8_76) (abstract)
Molecular dynamics study of the influence of aggregation and percolation in Al2O3/polyethylene oxide nanofluids on the effective thermal conductivity, B Poliks and B Sammakia, 2020 IEEE 70TH ELECTRONIC COMPONENTS AND TECHNOLOGY CONFERENCE (ECTC 2020), 2033-2039 (2020). (DOI: 10.1109/ECTC32862.2020.00316) (abstract)
Influence of chemical composition of the surface layer on the nucleation of plasticity in CoCrFeMnNi high-entropy alloys, AV Korchuganov and IS Lutsenko and KP Zolnikov, XXXIV INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER, 1556, 012049 (2020). (DOI: 10.1088/1742-6596/1556/1/012049) (abstract)
Shear viscosity of n-pentane from diffusivity based molecular dynamics methods, ND Kondratyuk and MA Orekhov, XXXIV INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER, 1556, 012048 (2020). (DOI: 10.1088/1742-6596/1556/1/012048) (abstract)
Adhesion energy of ethane-graphite interface: Atomistic study, ES Iakovlev and PA Zhilyaev and IS Akhatov, XXXIV INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER, 1556, 012052 (2020). (DOI: 10.1088/1742-6596/1556/1/012052) (abstract)
Interaction of edge dislocation with copper atoms in an aluminum crystal, EV Fomin and VS Krasnikov, XXXIV INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER, 1556, 012050 (2020). (DOI: 10.1088/1742-6596/1556/1/012050) (abstract)
Analyzing and Understanding the Impact of Interconnect Performance on HPC, Big Data, and Deep Learning Applications: A Case Study with InfiniBand EDR and HDR, A Ruhela and SL Xu and KV Manian and H Subramoni and DK Panda, 2020 IEEE 34TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM WORKSHOPS (IPDPSW 2020), 869-878 (2020). (DOI: 10.1109/IPDPSW50202.2020.00147) (abstract)
Kinetic test of a doped silicene-graphite anode element in a computer experiment, AY Galashev and OR Rakhmanova and YP Zaikov, XVIII WORKSHOP ON HIGH ENERGY SPIN PHYSICS, DSPIN-2019, 1435, 012061 (2020). (DOI: 10.1088/1742-6596/1435/1/012061) (abstract)
Quantum Accurate SNAP Carbon Potential for MD Shock Simulations, JT Willman and AS Williams and K Nguyen-Cong and AP Thompson and MA Wood and AB Belonoshko and II Oleynik, SHOCK COMPRESSION OF CONDENSED MATTER - 2019, 2272, 070055 (2020). (DOI: 10.1063/12.0000881) (abstract)
Pore Collapse in Single-Crystal TATB Under Shock Compression, MD Nelms and MP Kroonblawd and RA Austin, SHOCK COMPRESSION OF CONDENSED MATTER - 2019, 2272, 050001 (2020). (DOI: 10.1063/12.0000955) (abstract)
Scale and Rate in CdS Pressure-induced Phase Transition, JMD Lane and AP Thompson and I Srivastava and GS Grest and T Ao and B Stoltzfus and K Austin and H Fan and D Morgan and MD Knudson, SHOCK COMPRESSION OF CONDENSED MATTER - 2019, 2272, 100016 (2020). (DOI: 10.1063/12.0001041) (abstract)
Hydrocarbon and Water Desorption from Iron-Oxide Surfaces using Molecular Dynamics, JP Koski and JMD Lane, SHOCK COMPRESSION OF CONDENSED MATTER - 2019, 2272, 070023 (2020). (DOI: 10.1063/12.0000907) (abstract)
A Reactive Molecular Dynamics Study of Phenol and Phenolic Polymers in Extreme Environments, K Jones and JMD Lane and NW Moore, SHOCK COMPRESSION OF CONDENSED MATTER - 2019, 2272, 070018 (2020). (DOI: 10.1063/12.0001031) (abstract)
Hydrodynamic and Atomistic Studies in Support of High Power Laser Experiments for Metal Ejecta Recollection and Interactions, T Haxhimali and M Echeverria and F Najjar and P Tzeferacos and SJ Ali and HS Park and J Eggert and C Huntington and B Morgan and Y Ping and HG Rinderknecht and AM Saunders, SHOCK COMPRESSION OF CONDENSED MATTER - 2019, 2272, 120006 (2020). (DOI: 10.1063/12.0000824) (abstract)
Mesoscale Simulations of Melt Production in Porous Metals Under Shock Compression, B Demaske and M Hudspeth and A Mandal and B Jensen and R Crum and T Vogler, SHOCK COMPRESSION OF CONDENSED MATTER - 2019, 2272, 070012 (2020). (DOI: 10.1063/12.0001033) (abstract)
Coupling Between Plasticity and Phase Transition in Single Crystal Iron at Ultra-High Strain Rate, N Amadou and T de Resseguier and A Dragon, SHOCK COMPRESSION OF CONDENSED MATTER - 2019, 2272, 070001 (2020). (DOI: 10.1063/12.0001011) (abstract)
Molecular Dynamics Simulations Study on the Grain Size Dependence of Deformation and Failure Behavior of Polycrystalline Cu, P Rohith and G Sainath and BK Choudhary, STRUCTURAL INTEGRITY ASSESSMENT, ICONS 2018, 253-262 (2020). (DOI: 10.1007/978-981-13-8767-8_21) (abstract)
Atomistic investigation of mechanical behavior for CNT reinforced nanocrystalline aluminum under biaxial tensile loading, PN Babu and BSK Gargeya and BC Ray and S Pal, MATERIALS TODAY-PROCEEDINGS, 33, 4942-4950 (2020). (DOI: 10.1016/j.matpr.2020.02.685) (abstract)
Molecular dynamics study of composition dependence of solid-liquid interfacial energy of Fe-Ni binary alloy, K Ueno and Y Shibuta, INTERNATIONAL CONFERENCE ON MODELLING OF CASTING, WELDING AND ADVANCED SOLIDIFICATION PROCESSES (MCWASP XV), 861, 012064 (2020). (DOI: 10.1088/1757-899X/861/1/012064) (abstract)
Molecular dynamics simulation of heterogeneous nucleation from concave cavity at surface of grain refiner, T Fujinaga and Y Shibuta, INTERNATIONAL CONFERENCE ON MODELLING OF CASTING, WELDING AND ADVANCED SOLIDIFICATION PROCESSES (MCWASP XV), 861, 012053 (2020). (DOI: 10.1088/1757-899X/861/1/012053) (abstract)
Extraordinary Phonon Transmission through Hidden Lattice-Wave Nanochannels as Resonance Quantum Phonon Tunneling, YA Kosevich and IA Strelnikov, FIFTH INTERNATIONAL CONFERENCE ON QUANTUM TECHNOLOGIES (ICQT-2019), 2241, 020023 (2020). (DOI: 10.1063/5.0011386) (abstract)
Energy Cohesive Calculation for Some Pure Metals Using the Lennard- Jones Potential in Lammps Molecular Dynamics, RU Mardiyah and A Arkundato and Misto and E Purwandari, SEMINAR NASIONAL FISIKA (SNF) UNESA 2019, 1491, 012020 (2020). (DOI: 10.1088/1742-6596/1491/1/012020) (abstract)
Molecular-dynamics simulated nerve agent-sorbent binding for interpretation of ATR spectra, A Shabaev and Y Kim and CA Roberts and RA McGill and MR Papantonakis and CA Kendziora and R Furstenberg and SG Lambrakos, INFRARED TECHNOLOGY AND APPLICATIONS XLVI, 11407, 1140710 (2020). (DOI: 10.1117/12.2558273) (abstract)
Comparing Realistic Particle Simulation Using Discrete Element Method and Physics Engine, HT He and JX Zheng and ZC Li, MODELING, GEOMATERIALS, AND SITE CHARACTERIZATION (GEO-CONGRESS 2020), 464-472 (2020). (abstract)
Stress Inhomogeneity in Gap-Graded Cohesionless Soils-A Contact Based Perspective, D Liu and C O'Sullivan and JAH Carraro, MODELING, GEOMATERIALS, AND SITE CHARACTERIZATION (GEO-CONGRESS 2020), 341-348 (2020). (abstract)
Strained ultra-thin films of BaO: a molecular dynamics investigation., VB Nascimento and JP Rino and BV Costa, X BRAZILIAN MEETING ON SIMULATIONAL PHYSICS, 1483, 012012 (2020). (DOI: 10.1088/1742-6596/1483/1/012012) (abstract)
Adsorption and Diffusion of Hexane isomers in A Series of Microporous Metal-Organic Frameworks (MOF): A Molecular Simulation Study, VA Solanki and B Borah, 3RD INTERNATIONAL CONFERENCE ON CONDENSED MATTER & APPLIED PHYSICS (ICC-2019), 2220, 130014 (2020). (DOI: 10.1063/5.0001120) (abstract)
Molecular Dynamics Simulation on Dielectric Constant and Thermal Conductivity of Crosslink Epoxy/functionalized graphene Nano- composites, L Shen and L Zou and M Ding and T Zhao and L Zhang and Q Li, ICNME 2019: 2019 THE 7TH INTERNATIONAL CONFERENCE ON NANOMATERIALS AND MATERIALS ENGINEERING, 761, 012009 (2020). (DOI: 10.1088/1757-899X/761/1/012009) (abstract)
Molecular dynamics simulation of dehydration of salt hydrates (MgSO4 center dot 7H(2)O and ZnSO4 center dot 7H(2)O), S Gulati and Z Tabassum and U Schwingenschlogl and E Iype, MATERIALS TODAY-PROCEEDINGS, 28, 1013-1017 (2020). (DOI: 10.1016/j.matpr.2019.12.341) (abstract)
Effect of aspects ratio on Young's modulus of boron nitride nanotubes: A molecular dynamics study, VK Choyal and V Choyal and S Nevhal and A Bergaley and SI Kundalwal, MATERIALS TODAY-PROCEEDINGS, 26, 1-4 (2020). (DOI: 10.1016/j.matpr.2019.05.347) (abstract)
Study of debonding phenomena at interface and its implication on mechanical behaviour of epoxy-CNT nano-composite using molecular dynamics simulation, BSK Gargeya and S Kumar and BC Ray and S Pal, MATERIALS TODAY-PROCEEDINGS, 21, 1111-1115 (2020). (abstract)
FLUID EFFECTS ON MECHANICAL EFFICIENCY OF HYDRAULIC PUMPS: DYNAMOMETER MEASUREMENTS AND MOLECULAR SIMULATIONS, P Panwar and M Len and N Gajghate and P Michael and A Martini, PROCEEDINGS OF THE ASME/BATH SYMPOSIUM ON FLUID POWER AND MOTION CONTROL, 2019, UNSP V001T01A056 (2020). (abstract)
Recorder 2.0: Efficient Parallel I/O Tracing and Analysis, C Wang and JH Sun and M Snir and K Mohror and E Gonsiorowski, 2020 IEEE 34TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM WORKSHOPS (IPDPSW 2020), 1052-1059 (2020). (DOI: 10.1109/IPDPSW50202.2020.00176) (abstract)
Adsorption behavior of thiophene on MoS2 under a microwave electric field via DFT and MD studies, TY Wang and H Shang and Q Zhang, CHEMICAL ENGINEERING SCIENCE, 228, 115950 (2020). (DOI: 10.1016/j.ces.2020.115950) (abstract)
Modeling of Diffusion of Acetone in UiO-66, JJ Wardzala and JP Ruffley and I Goodenough and AM Schmidt and PB Shukla and X Wei and A Bagusetty and M De Souza and P Das and DJ Thompson and CJ Karwacki and CE Wilmer and E Borguet and NL Rosi and JK Johnson, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 28469-28478 (2020). (DOI: 10.1021/acs.jpcc.0c07040) (abstract)
Hierarchical Multiscale Approach for Modeling the Deformation and Failure of Epoxy-Based Polymer Matrix Composites, XW Wu and A Aramoon and JA El-Awady, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 11928-11938 (2020). (DOI: 10.1021/acs.jpcb.0c07137) (abstract)
Influence of initial distance and heating rate on the aggregation of Cu and Au nanoparticles: a MD study, S Tian and XY Dai and MX Li and LX Zhang and J Chen, MODERN PHYSICS LETTERS B, 34, 2150001 (2020). (DOI: 10.1142/S0217984921500019) (abstract)
Molecular dynamics simulations of the alloying process of Cu/Au nanoparticles with different sizes, SQ Cao and HC Zuo and H Xin and LX Zhou, MODERN PHYSICS LETTERS B, 34, 2150005 (2020). (DOI: 10.1142/S0217984921500056) (abstract)
Length effects on tensile behavior of Au-Ag heterostructured nanowires with the load on different ends: A molecular dynamics study, SY Luan and B Tang and Q Zhao and H Wan and ST Yu and CQ Gui and SJ Zhou, PHYSICS LETTERS A, 384, 126929 (2020). (DOI: 10.1016/j.physleta.2020.126929) (abstract)
Ductile Shape-Memory Polymer Composite with Enhanced Shape Recovery Ability, KY Peng and Y Zhao and S Shahab and R Mirzaeifar, ACS APPLIED MATERIALS & INTERFACES, 12, 58295-58300 (2020). (DOI: 10.1021/acsami.0c18413) (abstract)
Application of machine learning potentials to predict grain boundary properties in fcc elemental metals, T Nishiyama and A Seko and I Tanaka, PHYSICAL REVIEW MATERIALS, 4, 123607 (2020). (DOI: 10.1103/PhysRevMaterials.4.123607) (abstract)
Peering into the Formation of Template-Free Hierarchical Flowerlike Nanostructures of SrTiO3, A Thesing and EJ Damiani and LF Loguercio and PG Demingos and AR Muniz and NLV Carreno and S Khan and MJL Santos and AG Brolo and JFL Santos, ACS OMEGA, 5, 33007-33016 (2020). (DOI: 10.1021/acsomega.0c04343) (abstract)
Kinetics of the Conformational Transformation between B- and A-Forms in the Drew-Dickerson Dodecamer, NA Kovaleva and IA Strelnikov and EA Zubova, ACS OMEGA, 5, 32995-33006 (2020). (DOI: 10.1021/acsomega.0c04247) (abstract)
Equivalence between condensation and boiling in a Lennard-Jones fluid, I Sanchez-Burgos and PM de Hijes and P Rosales-Pelaez and C Vega and E Sanz, PHYSICAL REVIEW E, 102, 062609 (2020). (DOI: 10.1103/PhysRevE.102.062609) (abstract)
Water diffusion in carbon nanotubes: Interplay between confinement, surface deformation, and temperature, BHS Mendonca and P Ternes and E Salcedo and AB de Oliveira and MC Barbosa, JOURNAL OF CHEMICAL PHYSICS, 153, 244504 (2020). (DOI: 10.1063/5.0031084) (abstract)
Role of sessile disconnection dipoles in shear-coupled grain boundary migration, M Larranaga and F Mompiou and M Legros and N Combe, PHYSICAL REVIEW MATERIALS, 4, 123606 (2020). (DOI: 10.1103/PhysRevMaterials.4.123606) (abstract)
Ion-specific interactions at calcite-brine interfaces: a nano-scale study of the surface charge development and preferential binding of polar hydrocarbons, MH Badizad and MM Koleini and HC Greenwell and S Ayatollahi and MH Ghazanfari and M Mohammadi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27999-28011 (2020). (DOI: 10.1039/d0cp04828c) (abstract)
Gruneisen parameters of bead-spring chains: MD simulation and theory, CS Stevenson and JG Curro and JD McCoy, JOURNAL OF CHEMICAL PHYSICS, 153, 244903 (2020). (DOI: 10.1063/5.0035451) (abstract)
Molecular Dynamics Simulations of Photo-Induced Free Radical Polymerization, HC Xie and S Basu and EC DeMeter, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 6314-6327 (2020). (DOI: 10.1021/acs.jcim.0c01156) (abstract)
Thermal Stability of Hollow Porous Gold Nanoparticles: A Molecular Dynamics Study, FJ Valencia and M Ramirez and A Varas and J Rogan and M Kiwi, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 6204-6210 (2020). (DOI: 10.1021/acs.jcim.0c00785) (abstract)
Genetic Parameterization of Interfacial Force Fields Based on Classical Bulk Force Fields and Ab Initio Data: Application to the Methanol-ZnO Interfaces, GV Huerta and G Raabe, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 6033-6043 (2020). (DOI: 10.1021/acs.jcim.0c01093) (abstract)
Temperature and composition dependent screw dislocation mobility in austenitic stainless steels from large-scale molecular dynamics, K Chu and ME Foster and RB Sills and XW Zhou and T Zhu and DL McDowell, NPJ COMPUTATIONAL MATERIALS, 6, 179 (2020). (DOI: 10.1038/s41524-020-00452-x) (abstract)
Mechanical behavior of metallic glasses with pressure-promoted thermal rejuvenation, S Li and JC Zhang and ZD Sha, JOURNAL OF ALLOYS AND COMPOUNDS, 848, 156597 (2020). (DOI: 10.1016/j.jallcom.2020.156597) (abstract)
Reactive Molecular Dynamics Investigation of Toluene Oxidation under Electrostatic Fields: Effect of the Modeling of Local Charge Distribution, E Kritikos and A Giusti, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 10705-10716 (2020). (DOI: 10.1021/acs.jpca.0c08040) (abstract)
Modeling for Structural Engineering and Synthesis of Two-Dimensional WSe2 Using a Newly Developed ReaxFF Reactive Force Field, N Nayir and YX Wang and S Shabnam and DR Hickey and LX Miao and XT Zhang and S Bachu and N Alem and J Redwing and VH Crespi and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 28285-28297 (2020). (DOI: 10.1021/acs.jpcc.0c09155) (abstract)
Tuning the Structural Rigidity of Two-Dimensional Ruddlesden-Popper Perovskites through the Organic Cation, MB Fridriksson and N van der Meer and J de Haas and FC Grozema, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 28201-28209 (2020). (DOI: 10.1021/acs.jpcc.0c08893) (abstract)
Fast Advective Water Flow Through Nanochannels in Clay Interlayers: Implications for Moisture Transport in Soils and Unconventional Oil/Gas Production, TA Ho and YF Wang and CFJ Colon and EN Coker, ACS APPLIED NANO MATERIALS, 3, 11897-11905 (2020). (DOI: 10.1021/acsanm.0c02464) (abstract)
Decoupling Poly(3-alkylthiophenes)' Backbone and Side-Chain Conformation by Selective Deuteration and Neutron Scattering, ZQ Cao and ZF Li and S Zhang and L Galuska and TY Li and C Do and WJ Xia and KL Hong and XD Gu, MACROMOLECULES, 53, 11142-11152 (2020). (DOI: 10.1021/acs.macromol.0c02086) (abstract)
Strained Polymer Thermal Conductivity Enhancement Counteracted by Additional Off-Axis Strain, BF Donovan and RJ Warzoha and T Cosby and A Giri and AA Wilson and AJ Borgdorff and NT Vu and EA Patterson and EP Gorzkowski, MACROMOLECULES, 53, 11089-11097 (2020). (DOI: 10.1021/acs.macromol.0c01243) (abstract)
Friends, Foes, and Favorites: Relative Interactions Determine How Polymer Brushes Absorb Vapors of Binary Solvents, LA Smook and GCR van Eck and S de Beer, MACROMOLECULES, 53, 10898-10906 (2020). (DOI: 10.1021/acs.macromol.0c02228) (abstract)
Nanodroplets of Polymer Solutions on Solid Surfaces: Equilibrium Structures and Solvent Evaporation, VS Kravchenko and II Potemkin, MACROMOLECULES, 53, 10882-10897 (2020). (DOI: 10.1021/acs.macromol.0c02217) (abstract)
High-Temperature Sliding Friction Behavior of Amorphous Carbon Films: Molecular Dynamics Simulation, W Shao and ZJ Shi and LX Rao and SL Zhang and XL Xing and YF Zhou and QX Yang, LANGMUIR, 36, 15319-15330 (2020). (DOI: 10.1021/acs.langmuir.0c02765) (abstract)
Oxygen Transport Routes in Ionomer Film on Polyhedral Platinum Nanoparticles, LH Fan and Y Wang and K Jiao, ACS NANO, 14, 17487-17495 (2020). (DOI: 10.1021/acsnano.0c07856) (abstract)
Stability of Lipid Coatings on Nanoparticle-Decorated Surfaces, P Patel and KP Santo and S Burgess and A Vishnyakov and AV Neimark, ACS NANO, 14, 17273-17284 (2020). (DOI: 10.1021/acsnano.0c07298) (abstract)
Predicted Confinement-Enhanced Stability and Extraordinary Mechanical Properties for Carbon Nanotube Wrapped Chains of Linear Carbon, EL Gao and RS Li and RH Baughman, ACS NANO, 14, 17071-17079 (2020). (DOI: 10.1021/acsnano.0c06602) (abstract)
Sliding Friction of Amorphous Asperities on Crystalline Substrates: Scaling with Contact Radius and Substrate Thickness, JM Monti and MO Robbins, ACS NANO, 14, 16997-17003 (2020). (DOI: 10.1021/acsnano.0c06241) (abstract)
Transport Phenomena in Nano/Molecular Confinements, M Nazari and A Davoodabadi and DZ Huang and TF Luo and H Ghasemi, ACS NANO, 14, 16348-16391 (2020). (DOI: 10.1021/acsnano.0c07372) (abstract)
Effect of Substrate on Structural Phase Transition in a Conducting Polymer during Ion Injection and Water Intake: A View from a Computational Microscope, S Ghosh and I Zozoulenko, ACS APPLIED ELECTRONIC MATERIALS, 2, 4034-4041 (2020). (DOI: 10.1021/acsaelm.0c00833) (abstract)
Hierarchical thermal transport in nanoconfined water, ZX Zhao and RF Zhou and CZ Sun, JOURNAL OF CHEMICAL PHYSICS, 153, 234701 (2020). (DOI: 10.1063/5.0030738) (abstract)
Characterising the diffusion of biological nanoparticles on fluid and cross-linked membranes, VE Debets and LMC Janssen and A Saric, SOFT MATTER, 16, 10628-10639 (2020). (DOI: 10.1039/d0sm00712a) (abstract)
Coarse-grained simulation of the translational and rotational diffusion of globular proteins by dissipative particle dynamics, JC Wei and YW Liu and F Song, JOURNAL OF CHEMICAL PHYSICS, 153, 234902 (2020). (DOI: 10.1063/5.0025620) (abstract)
The microscopic origins of stretched exponential relaxation in two model glass-forming liquids as probed by simulations in the isoconfigurational ensemble, DD Vela and DS Simmons, JOURNAL OF CHEMICAL PHYSICS, 153, 234503 (2020). (DOI: 10.1063/5.0035609) (abstract)
Integration of 3D nanographene into mesoporous germanium, S Sauze and MR Aziziyan and P Brault and G Kolhatkar and A Ruediger and A Korinek and D Machon and R Ares and A Boucherif, NANOSCALE, 12 (2020). (DOI: 10.1039/d0nr04937a) (abstract)
Simulating selective binding of a biological template to a nanoscale architecture: a core concept of a clamp-based binding-pocket-favored N-terminal-domain assembly, LN Li and AM Belcher and DK Loke, NANOSCALE, 12, 24214-24227 (2020). (DOI: 10.1039/d0nr07320b) (abstract)
Unveiling the mechanism of structure-dependent thermal transport behavior in self-folded graphene film: a multiscale study, AR Wei and H Ye and Y Gao and FL Guo, NANOSCALE, 12, 24138-24145 (2020). (DOI: 10.1039/d0nr06877b) (abstract)
Microscopic insight into nanodiamond polymer composites: reinforcement, structural, and interaction properties, MH Wang and KX Zhang and DS Hou and P Wang, NANOSCALE, 12, 24107-24118 (2020). (DOI: 10.1039/d0nr07780a) (abstract)
Gamma-ray irradiation-induced oxidation and disproportionation at the amorphous SiO2/Si interfaces, DC Meng and M Lan and ZH Yang and SL Hu and GH Zhang and CH Liang and HR Zhan and J Liu and M Li and H Zhou and X Zuo and Y Song and SH Wei, JOURNAL OF MATERIALS CHEMISTRY C, 8, 17065-17073 (2020). (DOI: 10.1039/d0tc03942j) (abstract)
Natural arrangement of AgCu bimetallic nanostructures through oleylamine reduction, RM Freire and J Rojas-Nunez and AL Elias-Arriaga and K Fujisawa and L Troncoso and JC Denardin and SE Baltazar, INORGANIC CHEMISTRY FRONTIERS, 7, 4902-4912 (2020). (DOI: 10.1039/d0qi00940g) (abstract)
Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional, JH Xu and CY Zhang and LF Zhang and MH Chen and B Santra and XF Wu, PHYSICAL REVIEW B, 102, 214113 (2020). (DOI: 10.1103/PhysRevB.102.214113) (abstract)
Effects of graft locations on dispersion behavior of polymer-grafted nanorods: A molecular dynamics simulation study, X Li and HL Kang and JX Shen, POLYMER, 211, 123077 (2020). (DOI: 10.1016/j.polymer.2020.123077) (abstract)
Phonon transport in antisite-substituted hexagonal boron nitride nanosheets: A molecular dynamics study, M Zhou and T Liang and BY Wu and JJ Liu and P Zhang, JOURNAL OF APPLIED PHYSICS, 128, 234304 (2020). (DOI: 10.1063/5.0025402) (abstract)
Screening effect of monolayer van der Waals crystals on surface deicing: a molecular simulation study, Y Wang and YF Guo and WL Guo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27873-27881 (2020). (DOI: 10.1039/d0cp04656f) (abstract)
Specific ion effects control the thermoelastic behavior of nanolayered materials: the case of crystalline alkali-silica reaction products, T Honorio and OMC Tamouya and ZG Shi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27800-27810 (2020). (DOI: 10.1039/d0cp04955g) (abstract)
Interfacial and bulk properties of concentrated solutions of ammonium nitrate, S Mosallanejad and I Oluwoye and M Altarawneh and J Gore and BZ Dlugogorski, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27698-27712 (2020). (DOI: 10.1039/d0cp04874g) (abstract)
The effects of contact atom distribution at the interface on the phonon transport, CH Liu and P Lu and ZZ Gu and JK Yang and YF Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27690-27697 (2020). (DOI: 10.1039/d0cp04784h) (abstract)
Complete equations of state for PETN and its products from atomistic simulations, OV Sergeev and AE Mukhanov and SA Murzov and AV Yanilkin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27572-27580 (2020). (DOI: 10.1039/d0cp03648j) (abstract)
Effect of carbon content on microstructure, hardness and wear resistance of CoCrFeMnNiCx high-entropy alloys, JK Xiao and H Tan and J Chen and A Martini and C Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 847, 156533 (2020). (DOI: 10.1016/j.jallcom.2020.156533) (abstract)
Comparing the performance of sulfonium and phosphonium ionic liquids as electrolytes for supercapacitors by molecular dynamics simulations, AM Sampaio and GFL Pereira and M Salanne and LJA Siqueira, ELECTROCHIMICA ACTA, 364, 137181 (2020). (DOI: 10.1016/j.electacta.2020.137181) (abstract)
Training machine-learning potentials for crystal structure prediction using disordered structures, C Hong and JM Choi and W Jeong and S Kang and S Ju and K Lee and J Jung and Y Youn and S Han, PHYSICAL REVIEW B, 102, 224104 (2020). (DOI: 10.1103/PhysRevB.102.224104) (abstract)
Ultrasonic treatment of ultrafine-grained titanium, RT Murzaev and DV Bachurin and AA Mukhametgalina and MA Murzinova and AA Nazarov, PHYSICS LETTERS A, 384, 126906 (2020). (DOI: 10.1016/j.physleta.2020.126906) (abstract)
Hierarchical morphologies in co-sputter deposited thin films, M Powers and B Derby and SN Manjunath and A Misra, PHYSICAL REVIEW MATERIALS, 4, 123801 (2020). (DOI: 10.1103/PhysRevMaterials.4.123801) (abstract)
Investigation of Adhesion between Heavy Oil/Bitumen and Reservoir Rock: A Molecular Dynamics Study, B Meghwal and N Rampal and A Malani, ENERGY & FUELS, 34, 16023-16034 (2020). (DOI: 10.1021/acs.energyfuels.0c02921) (abstract)
Impact of Adsorbed Water on the Interaction of Limonene with Hydroxylated SiO2: Implications of pi-Hydrogen Bonding for Surfaces in Humid Environments, ES Frank and HY Fan and M Shrestha and S Riahi and DJ Tobias and VH Grassian, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 10592-10599 (2020). (DOI: 10.1021/acs.jpca.0c08600) (abstract)
High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclinic Phase Transition, Hydrogen Bonding, and Anharmonicity, BA Steele and E Stavrou and VB Prakapenka and MP Kroonblawd and IFW Kuo, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 10580-10591 (2020). (DOI: 10.1021/acs.jpca.0c09463) (abstract)
Probing the Effect of Side Alkyl Chain Length on the Structural and Dynamical Micro-heterogeneities in Dicationic Ionic Liquids, M Torkzadeh and M Moosavi, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 11446-11462 (2020). (DOI: 10.1021/acs.jpcb.0c07034) (abstract)
Native-Based Dissipative Particle Dynamics Approach for alpha-Helical Folding, CK Choudhury and O Kuksenok, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 11379-11386 (2020). (DOI: 10.1021/acs.jpcb.0c08603) (abstract)
Amorphous-to-Crystalline Transition during Sintering of Nascent TiO2 Nanoparticles in Gas-Phase Synthesis: A Molecular Dynamics Study, YH Ren and YY Zhang and Q Mao and H Pitsch, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 27763-27771 (2020). (DOI: 10.1021/acs.jpcc.0c07961) (abstract)
Limiting Domain Size of MoS2: Effects of Stoichiometry and Oxygen, RM Chen and AR Konicek and A Jusufi and CE Kliewer and A Jaishankar and A Schilowitz and A Martini, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 27571-27579 (2020). (DOI: 10.1021/acs.jpcc.0c08981) (abstract)
Molecular Dynamics Study on the Effect of Long-Chain Surfactant Adsorption on Interfacial Heat Transfer between a Polymer Liquid and Silica Surface, YT Guo and D Surblys and H Matsubara and Y Kawagoe and T Ohara, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 27558-27570 (2020). (DOI: 10.1021/acs.jpcc.0c08940) (abstract)
Effect of Surface Energy on Shearing of Metal Asperities Contact at the Nanoscale, DY Yu and J Wang and M Ma and YG Meng, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 27436-27441 (2020). (DOI: 10.1021/acs.jpcc.0c06371) (abstract)
Defining and Manipulating B Cell Immunodominance Hierarchies to Elicit Broadly Neutralizing Antibody Responses against Influenza Virus, A Amitai and M Sangesland and RM Barnes and D Rohrer and N Lonberg and D Lingwood and AK Chakraborty, CELL SYSTEMS, 11, 573-+ (2020). (DOI: 10.1016/j.cels.2020.09.005) (abstract)
Mechanical and fracture properties of calcium silicate hydrate and calcium hydroxide composite from reactive molecular dynamics simulations, YZ Liang, CHEMICAL PHYSICS LETTERS, 761, 138117 (2020). (DOI: 10.1016/j.cplett.2020.138117) (abstract)
Effect of particle size on the thermal decomposition of nano epsilon- CL-20 by ReaxFF-lg molecular dynamics simulations, QB Han and WH Zhu, CHEMICAL PHYSICS LETTERS, 761, 138067 (2020). (DOI: 10.1016/j.cplett.2020.138067) (abstract)
Exceptional in-plane and interfacial thermal transport in graphene/2D-SiC van der Waals heterostructures, MS Islam and I Mia and S Ahammed and C Stampfl and J Park, SCIENTIFIC REPORTS, 10, 22050 (2020). (DOI: 10.1038/s41598-020-78472-2) (abstract)
Influence of Missing Linker Defects on the Thermal Conductivity of Metal-Organic Framework HKUST-1, M Islamov and H Babaei and CE Wilmer, ACS APPLIED MATERIALS & INTERFACES, 12, 56172-56177 (2020). (DOI: 10.1021/acsami.0c16127) (abstract)
Effects of Al on the precipitation of B2 Cu-rich particles in Fe-Cu ferritic alloy: Experimental and theoretical study, HY Wang and XY Gao and SM Chen and YM Li and ZW Wu and HP Ren, JOURNAL OF ALLOYS AND COMPOUNDS, 846, 156386 (2020). (DOI: 10.1016/j.jallcom.2020.156386) (abstract)
Quasi-work-hardening at sites of shear band interactions in a Cu50Zr50 metallic glass, DP Wang and AD Wang and YC Hu and BA Sun and CT Liu, MATERIALS LETTERS, 281, 128655 (2020). (DOI: 10.1016/j.matlet.2020.128655) (abstract)
Dynamic evolution of He bubble and its effects on void nucleation- growth and thermomechanical properties in the spallation of aluminum, TT Zhou and AM He and P Wang, JOURNAL OF NUCLEAR MATERIALS, 542, 152496 (2020). (DOI: 10.1016/j.jnucmat.2020.152496) (abstract)
Atomistic simulation of interaction between wedge disclination and self-interstitial atom in bcc tungsten, HX Xie and ZZ Mu and GH Lu and FX Yin, JOURNAL OF NUCLEAR MATERIALS, 542, 152460 (2020). (DOI: 10.1016/j.jnucmat.2020.152460) (abstract)
Atomic-scale mechanisms of He/V ratio effect on helium bubble hardening in iron for neutron irradiated F/M steels, JY Shi and X Liu and L Peng and JJ Huang and HB Sun and JG Li, JOURNAL OF NUCLEAR MATERIALS, 542, 152495 (2020). (DOI: 10.1016/j.jnucmat.2020.152495) (abstract)
Quantifying the impact of an electronic drag force on defect production from high-energy displacement cascades in alpha-zirconium, JF March- Rico and CM McSwain and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 542, 152539 (2020). (DOI: 10.1016/j.jnucmat.2020.152539) (abstract)
Synergistic effects of applied strain and cascade overlap on irradiation damage in BCC iron, K Lai and KM Li and HH Wen and Q Guo and B Wang and Y Zheng, JOURNAL OF NUCLEAR MATERIALS, 542, 152422 (2020). (DOI: 10.1016/j.jnucmat.2020.152422) (abstract)
Effects of minor alloying addition on He bubble formation in the irradiated FeCoNiCr-based high-entropy alloys, D Chen and SJ Zhao and JR Sun and PF Tai and YB Sheng and G Yeli and YL Zhao and SF Liu and WT Lin and W Kai and JJ Kai, JOURNAL OF NUCLEAR MATERIALS, 542, 152458 (2020). (DOI: 10.1016/j.jnucmat.2020.152458) (abstract)
A combined first principles and classical molecular dynamics study of clay-soil organic matters (SOMs) interactions, YC Zhang and XD Liu and C Zhang and XC Lu, GEOCHIMICA ET COSMOCHIMICA ACTA, 291, 110-125 (2020). (DOI: 10.1016/j.gca.2019.12.022) (abstract)
Classical mechanical simulations of layer- and tunnel-structured manganese oxide minerals, AG Newton and KD Kwon, GEOCHIMICA ET COSMOCHIMICA ACTA, 291, 92-109 (2020). (DOI: 10.1016/j.gca.2020.04.034) (abstract)
Multi-scale characterization and simulation of impact welding between immiscible Mg/steel alloys, JH Cheng and XH Hu and X Sun and A Vivek and G Daehn and D Cullen, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 59, 149-163 (2020). (DOI: 10.1016/j.jmst.2020.04.049) (abstract)
On the presence of nanoscale heterogeneity in Al70Ni15Co15 metallic glass under pressure, A Atila and M Kbirou and S Ouaskit and A Hasnaoui, JOURNAL OF NON-CRYSTALLINE SOLIDS, 550, 120381 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120381) (abstract)
Parametric study of the Two-Temperature Model for Molecular Dynamics simulations of collisions cascades in Si and Ge, T Jarrin and A Jay and A Hemeryck and N Richard, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 485, 1-9 (2020). (DOI: 10.1016/j.nimb.2020.09.025) (abstract)
Multiscale investigations into the fracture toughness of SiC/graphene composites: Atomistic simulations and crack-bridging model, YC Wang and YB Zhu and ZZ He and HA Wu, CERAMICS INTERNATIONAL, 46, 29101-29110 (2020). (DOI: 10.1016/j.ceramint.2020.08.082) (abstract)
Effects of minor addition of Al and Ag elements on the atomic structure and mechanical property of ZrCu-based metallic glasses, K Liang and XG Zhang and JW Qiao and SP Pan and SD Feng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 550, 120385 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120385) (abstract)
Applicability of cutting theory to nanocutting of metallic glasses: Atomistic simulation, KE Avila and VH Vardanyan and IA Alhafez and M Zimmermann and B Kirsch and HM Urbassek, JOURNAL OF NON-CRYSTALLINE SOLIDS, 550, 120363 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120363) (abstract)
Predicting the propensity for thermally activated beta events in metallic glasses via interpretable machine learning, Q Wang and J Ding and LF Zhang and E Podryabinkin and A Shapeev and E Ma, NPJ COMPUTATIONAL MATERIALS, 6, 194 (2020). (DOI: 10.1038/s41524-020-00467-4) (abstract)
New accurate molecular dynamics potential function to model the phase transformation of cesium lead triiodide perovskite (CsPbI3), SSI Almishal and O Rashwan, RSC ADVANCES, 10, 44503-44511 (2020). (DOI: 10.1039/d0ra08434d) (abstract)
Effect of the loading amount and arrangement of iodine chains on the interfacial thermal transport of carbon nanotubes: a molecular dynamics study, HY Zou and YH Feng and L Qiu and XX Zhang, RSC ADVANCES, 10, 44196-44204 (2020). (DOI: 10.1039/d0ra06870e) (abstract)
Structural, vibrational, and magnetic properties of self-assembled CoPt nanoalloys embedded in SrTiO3, M Hennes and E Fonda and N Casaretto and J Buchwald and X Weng and G Patriarche and D Demaille and Y Zheng and F Vidal, PHYSICAL REVIEW MATERIALS, 4, 126001 (2020). (DOI: 10.1103/PhysRevMaterials.4.126001) (abstract)
In-depth lithium transportation mechanism and lithium intercalation study of BaLi2Ti6O14 anode material by atomistic simulations, QY Wang and FP Gu and YT Xie and MA Shui and J Shu, JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 879, 114790 (2020). (DOI: 10.1016/j.jelechem.2020.114790) (abstract)
An investigation on the effects of nanoplastic particles on nanoporous graphene membrane desalination, W Toh and EYM Ang and TY Ng and RM Lin and ZS Liu, DESALINATION, 496, 114765 (2020). (DOI: 10.1016/j.desal.2020.114765) (abstract)
Insight into the Self-Insertion of a Protein Inside the Boron Nitride Nanotube, MZ Dehaghani and B Bagheri and A Nasiriasayesh and AH Mashhadzadeh and P Zarrintaj and N Rabiee and M Bagherzadeh and S Habibzadeh and O Abida and MR Saeb and HW Jang and M Shokouhimehr, ACS OMEGA, 5, 32051-32058 (2020). (DOI: 10.1021/acsomega.0c05080) (abstract)
Effect of Confinement on Capillary Phase Transition in Granular Aggregates, S Monfared and TT Zhou and JE Andrade and K Ioannidou and F Radja and FJ Ulm and RJM Pellenq, PHYSICAL REVIEW LETTERS, 125, 255501 (2020). (DOI: 10.1103/PhysRevLett.125.255501) (abstract)
Ionised graphene oxide membranes for seawater desalination, M Dahanayaka and B Liu and N Srikanth and K Zhou, DESALINATION, 496, 114637 (2020). (DOI: 10.1016/j.desal.2020.114637) (abstract)
Bottom-up coarse-grained models for external fields and interfaces, M DeLyser and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 153, 224103 (2020). (DOI: 10.1063/5.0030103) (abstract)
Chiral-filament self-assembly on curved manifolds, S Rode and J Elgeti and G Gompper, SOFT MATTER, 16, 10548-10557 (2020). (DOI: 10.1039/d0sm01339k) (abstract)
Synergistic effect in improving the electrical conductivity in polymer nanocomposites by mixing spherical and rod-shaped fillers, F Qu and W Sun and B Li and FZ Li and YY Gao and XY Zhao and LQ Zhang, SOFT MATTER, 16, 10454-10462 (2020). (DOI: 10.1039/d0sm00993h) (abstract)
Accelerating copolymer inverse design using monte carlo tree search, TK Patra and TD Loeffler and SKRS Sankaranarayanan, NANOSCALE, 12, 23653-23662 (2020). (DOI: 10.1039/d0nr06091g) (abstract)
Calculation of the detonation state of HN3 with quantum accuracy, CH Pham and RK Lindsey and LE Fried and N Goldman, JOURNAL OF CHEMICAL PHYSICS, 153, 224102 (2020). (DOI: 10.1063/5.0029011) (abstract)
Directional control of surface rolling molecules exploiting non-uniform heat-induced substrates, A Nemati and HN Pishkenari and A Meghdari and SS Ge, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 26887-26900 (2020). (DOI: 10.1039/d0cp04960c) (abstract)
Ab initio insights into the stabilization and binding mechanisms of MoS2 nanoflakes supported on graphene, NAMS Caturello and JFRV Silveira and JLF Da Silva, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 26865-26875 (2020). (DOI: 10.1039/d0cp04573j) (abstract)
Molecular simulation and the collaborative computational projects, W Smith and M Guest and I Todorov and P Durham, EUROPEAN PHYSICAL JOURNAL H, 45, 259-343 (2020). (DOI: 10.1140/epjh/e2020-10034-9) (abstract)
Correlated disorder in a model binary glass through a local SU(2) bonding topology, PM Derlet, PHYSICAL REVIEW MATERIALS, 4, 125601 (2020). (DOI: 10.1103/PhysRevMaterials.4.125601) (abstract)
Two-Component Dynamics and the Liquidlike to Gaslike Crossover in Supercritical Water, PH Sun and JB Hastings and D Ishikawa and AQR Baron and G Monaco, PHYSICAL REVIEW LETTERS, 125, 256001 (2020). (DOI: 10.1103/PhysRevLett.125.256001) (abstract)
Tuning band gaps in twisted bilayer MoS2, YP Zhang and Z Zhan and F Guinea and JA Silva-Guillen and SJ Yuan, PHYSICAL REVIEW B, 102, 235418 (2020). (DOI: 10.1103/PhysRevB.102.235418) (abstract)
Thermal conductivity and interfacial thermal resistance in the heterostructure of silicon/amorphous silicon dioxide: the strain and temperature effect, HQ Gu and JH Wang and XY Wei and HR Wang and ZB Li, NANOTECHNOLOGY, 31, 505703 (2020). (DOI: 10.1088/1361-6528/abb504) (abstract)
Out-of-equilibrium Monte Carlo simulations of a classical gas with Bose-Einstein statistics, MD Martinez and M Giuliano and M Hoyuelos, PHYSICAL REVIEW E, 102, 062125 (2020). (DOI: 10.1103/PhysRevE.102.062125) (abstract)
Learning grain boundary segregation energy spectra in polycrystals, M Wagih and PM Larsen and CA Schuh, NATURE COMMUNICATIONS, 11, 6376 (2020). (DOI: 10.1038/s41467-020-20083-6) (abstract)
Abrasive mechanisms and interfacial mechanics of amorphous silicon carbide thin films in chemical-mechanical planarization, VT Nguyen and TH Fang, JOURNAL OF ALLOYS AND COMPOUNDS, 845, 156100 (2020). (DOI: 10.1016/j.jallcom.2020.156100) (abstract)
Modification of lipid membrane compressibility induced by an electric field, KR Prathyusha and I Pagonabarraga and PBS Kumar, PHYSICAL REVIEW E, 102, 062413 (2020). (DOI: 10.1103/PhysRevE.102.062413) (abstract)
Bulk Metallic Glasses' Response to Oscillatory Stress Is Governed by the Topography of the Energy Landscape, LW Tang and G Ma and H Liu and W Zhou and M Bauchy, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 11294-11298 (2020). (DOI: 10.1021/acs.jpcb.0c08794) (abstract)
Derivative Properties Data for Hydrogen-Ethylene Supercritical Mixtures Using a SAFT EoS and a SAFT Force Field, RAC Bartolomeu and JT Lopes and MBM Spera and LFM Franco, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 65, 5735-5742 (2020). (DOI: 10.1021/acs.jced.0c00699) (abstract)
Designing Surface Charge Patterns for Shape Control of Deformable Nanoparticles, NE Brunk and JCS Kadupitiya and V Jadhao, PHYSICAL REVIEW LETTERS, 125, 248001 (2020). (DOI: 10.1103/PhysRevLett.125.248001) (abstract)
Prismatic Slip in Magnesium, M Stricker and WA Curtin, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 27230-27240 (2020). (DOI: 10.1021/acs.jpcc.0c09665) (abstract)
Size and Crystal Orientation-Dependent Thermal Behaviors of ZnO Nanobelts, NN Song and RX Chen and YC Yang and XD Li, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 27222-27229 (2020). (DOI: 10.1021/acs.jpcc.0c09571) (abstract)
Structural Changes in Hairy Nanoparticles-Insights from Molecular Simulations, T Staszewski, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 27118-27129 (2020). (DOI: 10.1021/acs.jpcc.0c07775) (abstract)
Graphene Oxide Membranes for Water Isotope Filtration: Insight at the Nano- and Microscale, P Saidi and LK Beland and MR Daymond, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 26864-26873 (2020). (DOI: 10.1021/acs.jpcc.0c08817) (abstract)
Capillary condensation under atomic-scale confinement, Q Yang and PZ Sun and L Fumagalli and YV Stebunov and SJ Haigh and ZW Zhou and IV Grigorieva and FC Wang and AK Geim, NATURE, 588, 250-+ (2020). (DOI: 10.1038/s41586-020-2978-1) (abstract)
Net Unidirectional Fluid Transport in Locally Heated Nanochannel by Thermo-osmosis, X Wang and MC Liu and DW Jing and A Mohamad and O Prezhdo, NANO LETTERS, 20, 8965-8971 (2020). (DOI: 10.1021/acs.nanolett.0c04331) (abstract)
( )Ionic Conduction through Reaction Products at the Electrolyte- Electrode Interface in All-Solid-State Li+ Batteries, CH Wang and K Aoyagi and M Aykol and T Mueller, ACS APPLIED MATERIALS & INTERFACES, 12, 55510-55519 (2020). (DOI: 10.1021/acsami.0c17285) (abstract)
Atomic Dislocations and Bond Rupture Govern Dissolution Enhancement under Acoustic Stimulation, LW Tang and SQ Dong and R Arnold and EC La Plante and JC Vega-Vila and D Prentice and K Ellison and A Kumar and N Neithalath and D Simonetti and G Sant and M Bauchy, ACS APPLIED MATERIALS & INTERFACES, 12, 55399-55410 (2020). (DOI: 10.1021/acsami.0c16424) (abstract)
Moisture Ingress at the Molecular Scale in Hygrothermal Aging of Fiber- Epoxy Interfaces, F Vukovic and TR Walsh, ACS APPLIED MATERIALS & INTERFACES, 12, 55278-55289 (2020). (DOI: 10.1021/acsami.0c17027) (abstract)
Assembly of Linked Nanocrystal Colloids by Reversible Covalent Bonds, MN Dominguez and MP Howard and JM Maier and SA Valenzuela and ZM Sherman and JF Reuther and LC Reimnitz and J Kang and SH Cho and SL Gibbs and AK Menta and DL Zhuang and A van der Stok and SJ Kline and EV Anslyn and TM Truskett and DJ Milliron, CHEMISTRY OF MATERIALS, 32, 10235-10245 (2020). (DOI: 10.1021/acs.chemmater.0c04151) (abstract)
Coarse-Grained Simulation of the Adsorption of Water on Au(111) Surfaces Using a Modified Stillinger-Weber Potential, G Ripani and A Flachmuller and C Peter and A Palleschi, ACS OMEGA, 5, 31055-31059 (2020). (DOI: 10.1021/acsomega.0c04071) (abstract)
A Thermodynamically Inspired Method for Quantifying Phase Transitions in Polymeric Liquids with Application to Flow-Induced Crystallization of a Polyethylene Melt, MHN Sefiddashti and BJ Edwards and B Khomami, MACROMOLECULES, 53, 10487-10502 (2020). (DOI: 10.1021/acs.macromol.0c02144) (abstract)
Conformational Scaling Relations of Two-Dimensional Macromolecular Graphene Oxide in Solution, P Li and SJ Wang and FX Meng and Y Wang and F Guo and S Rajendran and C Gao and ZP Xu and Z Xu, MACROMOLECULES, 53, 10421-10430 (2020). (DOI: 10.1021/acs.macromol.0c01425) (abstract)
Effects of the Interfacial Modeling Approach on Equilibrium Calculations of Slip Length for Nanoconfined Water in Carbon Slits, LE Paniagua-Guerra and CU Gonzalez-Valle and B Ramos-Alvarado, LANGMUIR, 36, 14772-14781 (2020). (DOI: 10.1021/acs.langmuir.0c02718) (abstract)
Solvent-Mediated Forces between Ellipsoidal Nanoparticles Adsorbed at Liquid-Vapor Interfaces, O Galteland and F Bresme and B Hafskjold, LANGMUIR, 36, 14530-14538 (2020). (DOI: 10.1021/acs.langmuir.0c02243) (abstract)
Simulation of Inelastic Neutron Scattering Spectra Directly from Molecular Dynamics Trajectories, YQ Cheng and AI Kolesnikov and AJ Ramirez-Cuesta, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 7702-7708 (2020). (DOI: 10.1021/acs.jctc.0c00937) (abstract)
Next-Generation Accurate, Transferable, and Polarizable Potentials for Material Simulations, A Hogan and B Space, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 7632-7644 (2020). (DOI: 10.1021/acs.jctc.0c00837) (abstract)
Dividing the Periodic Box into Subdivisions with Their Surroundings to Accelerate Molecular Dynamics Simulation with High Accuracy, C Liu and J Zhao and ZZ Yang and DX Zhao, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 7618-7631 (2020). (DOI: 10.1021/acs.jctc.0c00808) (abstract)
Importance of Equilibration Method and Sampling for Ab Initio Molecular Dynamics Simulations of Solvent-Lithium-Salt Systems in Lithium-Oxygen Batteries, E Crabb and A France-Lanord and G Leverick and R Stephens and Y Shao-Horn and JC Grossman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 7255-7266 (2020). (DOI: 10.1021/acs.jctc.0c00833) (abstract)
Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides, HM Wang and RS DeFever and Y Zhang and F Wu and S Roy and VS Bryantsev and CJ Margulis and EJ Maginn, JOURNAL OF CHEMICAL PHYSICS, 153, 214502 (2020). (DOI: 10.1063/5.0023225) (abstract)
Absolute chemical potentials for complex molecules in fluid phases: A centroid reference for predicting phase equilibria, V Khanna and MF Doherty and B Peters, JOURNAL OF CHEMICAL PHYSICS, 153, 214504 (2020). (DOI: 10.1063/5.0025844) (abstract)
Reaction front propagation in nanocrystalline Ni/Al composites: A molecular dynamics study, O Politano and F Baras, JOURNAL OF APPLIED PHYSICS, 128, 215301 (2020). (DOI: 10.1063/5.0028054) (abstract)
Tunability of multiple ultraflat bands and effect of spin-orbit coupling in twisted bilayer transition metal dichalcogenides, Z Zhan and YP Zhang and PF Lv and HX Zhong and GD Yu and F Guinea and JA Silva- Guillen and SJ Yuan, PHYSICAL REVIEW B, 102, 241106 (2020). (DOI: 10.1103/PhysRevB.102.241106) (abstract)
Structure Activity Relationship Approach toward the Improved Separation of Rare-Earth Elements Using Diglycolamides, D Stamberga and MR Healy and VS Bryantsev and C Albisser and Y Karslyan and B Reinhart and A Paulenova and M Foster and I Popovs and K Lyon and BA Moyer and Santa Jansone-Popova, INORGANIC CHEMISTRY, 59, 17620-17630 (2020). (DOI: 10.1021/acs.inorgchem.0c02861) (abstract)
Elucidating the constitutive relationship of calcium-silicate-hydrate gel using high throughput reactive molecular simulations and machine learning, GA Lyngdoh and HWX Li and M Zaki and NMA Krishnan and S Das, SCIENTIFIC REPORTS, 10, 21336 (2020). (DOI: 10.1038/s41598-020-78368-1) (abstract)
Novel structural motifs: Chiral AgCu nanoalloys with chiral Cu core, M Settem, JOURNAL OF ALLOYS AND COMPOUNDS, 844, 155816 (2020). (DOI: 10.1016/j.jallcom.2020.155816) (abstract)
Theoretical and experimental studies of pyranopyrazoles and their tribological compatibility with a borate ester, Kavita and J Kuntail and DK Verma and B Kumar and AK Singh and N Shukla and I Sinha and RB Rastogi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 606, 125497 (2020). (DOI: 10.1016/j.colsurfa.2020.125497) (abstract)
Energetic potential of hexogen constructed by machine learning, PJ Wang and JY Fan and Y Su and JJ Zhao, ACTA PHYSICA SINICA, 69, 238702 (2020). (DOI: 10.7498/aps.69.20200690) (abstract)
Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics, LG Lascane and EF Oliveira and DS Galvao and A Batagin, EUROPEAN POLYMER JOURNAL, 141, 110085 (2020). (DOI: 10.1016/j.eurpolymj.2020.110085) (abstract)
Optoelectronic properties of confined water in angstrom-scale slits, S Shekarforoush and H Jalali and M Yagmurcukardes and MV Milosevic and M Neek-Amal, PHYSICAL REVIEW B, 102, 235406 (2020). (DOI: 10.1103/PhysRevB.102.235406) (abstract)
Viscosity of the magnetized strongly coupled one-component plasma, B Scheiner and SD Baalrud, PHYSICAL REVIEW E, 102, 063202 (2020). (DOI: 10.1103/PhysRevE.102.063202) (abstract)
Thermal conductivity of three-dimensional metallic carbon nanostructures (T6) with boron and nitrogen dopant, S Ajori and SH Boroushak and R Ansari, EUROPEAN PHYSICAL JOURNAL D, 74, 238 (2020). (DOI: 10.1140/epjd/e2020-10287-0) (abstract)
Viscosity and Structure of Water and Ethanol within GO Nanochannels: A Molecular Simulation Study, YK Chen and ZJ Xu and M Zhan and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 10961-10970 (2020). (DOI: 10.1021/acs.jpcb.0c07147) (abstract)
Polycrystalline Ni nanotubes under compression: a molecular dynamics study, J Rojas-Nunez and SE Baltazar and RI Gonzalez and EM Bringa and S Allende and M Kiwi and FJ Valencia, SCIENTIFIC REPORTS, 10, 21096 (2020). (DOI: 10.1038/s41598-020-76276-y) (abstract)
Three-Dimensional Atomic Structure of Grain Boundaries Resolved by Atomic-Resolution Electron Tomography, CY Wang and HC Duan and CJ Chen and P Wu and DQ Qi and HQ Ye and HJ Jin and HLL Xin and K Du, MATTER, 3, 1999-2011 (2020). (DOI: 10.1016/j.matt.2020.09.003) (abstract)
beta -> delta phase transition and initial decomposition of HMX nanoparticle from reactive molecular dynamics simulations, SM Zhu and WH Zhu, JOURNAL OF NANOPARTICLE RESEARCH, 22, 362 (2020). (DOI: 10.1007/s11051-020-05099-9) (abstract)
Kinetics of Crystallization and Orientational Ordering in Dipolar Particle Systems, XQ Xu and BB Laird and JJ Hoyt and M Asta and Y Yang, CRYSTAL GROWTH & DESIGN, 20, 7862-7873 (2020). (DOI: 10.1021/acs.cgd.0c01152) (abstract)
Grain boundary strengthening in ZrB2 by segregation of W: Atomistic simulations with deep learning potential, FZ Dai and B Wen and HM Xiang and YC Zhou, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 40, 5029-5036 (2020). (DOI: 10.1016/j.jeurceramsoc.2020.06.007) (abstract)
Collisions between ice-covered silica grains: An atomistic study, ML Nietiadi and Y Rosandi and HM Urbassek, ICARUS, 352, 113996 (2020). (DOI: 10.1016/j.icarus.2020.113996) (abstract)
Structural and mechanical characterization of sputtered Cu(x)Ni(100-x )thin film using molecular dynamics, AV Pham and TH Fang and AS Tran and TH Chen, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 147, 109663 (2020). (DOI: 10.1016/j.jpcs.2020.109663) (abstract)
Wettability of clay aggregates-A coarse-grained molecular dynamic study, X Kang and HM Sun and W Yang and RP Chen, APPLIED SURFACE SCIENCE, 532, 147423 (2020). (DOI: 10.1016/j.apsusc.2020.147423) (abstract)
Robust mechanical tunability of 2D transition metal carbides via surface termination engineering: Molecular dynamics simulation, YI Jhon and YT Byun and JH Lee and YM Jhon, APPLIED SURFACE SCIENCE, 532, 147380 (2020). (DOI: 10.1016/j.apsusc.2020.147380) (abstract)
Suppression of helium bubble nucleation in beryllium exposed tungsten surfaces, MA Cusentino and MA Wood and AP Thompson, NUCLEAR FUSION, 60, 126018 (2020). (DOI: 10.1088/1741-4326/abb148) (abstract)
Equilibrium concentration of hydrogen at tungsten surface, XS Zhang and K Xu and Y Zhang and YH Li and S Jin and GH Lu, JOURNAL OF NUCLEAR MATERIALS, 541, 152377 (2020). (DOI: 10.1016/j.jnucmat.2020.152377) (abstract)
Helium implantation effects on the tensile response of nano-twinned copper, J Sun and Q Li and HY Tang and HW Zhang and HF Ye and YG Zheng, JOURNAL OF NUCLEAR MATERIALS, 541, 152426 (2020). (DOI: 10.1016/j.jnucmat.2020.152426) (abstract)
A three-dimensional axial fuel relocation framework with discrete element method to support burnup extension, ZH Ma and K Shirvan and YW Wu and GH Su, JOURNAL OF NUCLEAR MATERIALS, 541, 152408 (2020). (DOI: 10.1016/j.jnucmat.2020.152408) (abstract)
A novel displacement cascade driven irradiation creep mechanism in alpha-zirconium: A molecular dynamics study, N Khiara and F Onimus and L Dupuy and W Kassem and JP Crocombette and T Pardoen and JP Raskin and Y Brechet, JOURNAL OF NUCLEAR MATERIALS, 541, 152336 (2020). (DOI: 10.1016/j.jnucmat.2020.152336) (abstract)
Atomic scale analysis of defect clustering and predictions of their concentrations in UO2+x, E Caglak and K Govers and D Lamoen and PE Labeau and M Verwerft, JOURNAL OF NUCLEAR MATERIALS, 541, 152403 (2020). (DOI: 10.1016/j.jnucmat.2020.152403) (abstract)
Free-surface effect on displacement cascades in BCC W: molecular dynamics study, HG Lee and S Yoo and B Lee and K Kang, NUCLEAR FUSION, 60, 126009 (2020). (DOI: 10.1088/1741-4326/abb038) (abstract)
Molecular dynamics investigation of the configuration and shape of helium clusters in tungsten, JL Wang and ZC Guo and WQ Dang and DP Liu, NUCLEAR FUSION, 60, 126015 (2020). (DOI: 10.1088/1741-4326/abb147) (abstract)
Microalloying effect in ternary Al-Sm-X (X = Ag, Au, Cu) metallic glasses studied by ab initio molecular dynamics, J Xi and G Bokas and LE Schultz and M Gao and L Zhao and Y Shen and JH Perepezko and D Morgan and I Szlufarska, COMPUTATIONAL MATERIALS SCIENCE, 185, 109958 (2020). (DOI: 10.1016/j.commatsci.2020.109958) (abstract)
Atomistic investigation of aging and rejuvenation in CuZr metallic glass under cyclic loading, P Wang and XH Yang, COMPUTATIONAL MATERIALS SCIENCE, 185, 109965 (2020). (DOI: 10.1016/j.commatsci.2020.109965) (abstract)
Atomistic mechanisms of twin-twin interactions in Cu nanopillars, G Sainath and S Goyal and A Nagesha, COMPUTATIONAL MATERIALS SCIENCE, 185, 109950 (2020). (DOI: 10.1016/j.commatsci.2020.109950) (abstract)
Interfacial characteristics between flattened CNT stacks and polyimides: A molecular dynamics study, SU Patil and MS Radue and WA Pisani and P Deshpande and H Xu and H Al Mahmud and T Dumitrica and GM Odegard, COMPUTATIONAL MATERIALS SCIENCE, 185, 109970 (2020). (DOI: 10.1016/j.commatsci.2020.109970) (abstract)
A DFT accurate machine learning description of molten ZnCl2 and its mixtures: 1. Potential development and properties prediction of molten ZnCl2, GCQ Pan and P Chen and H Yan and YT Lu, COMPUTATIONAL MATERIALS SCIENCE, 185, 109955 (2020). (DOI: 10.1016/j.commatsci.2020.109955) (abstract)
Molecular dynamics investigation of temperature effect and surface configurations on multiple impacts plastic deformation in a palladium- copper composite metal membrane (CMM): A cold gas dynamic spray (CGDS) process, ST Oyinbo and TC Jen, COMPUTATIONAL MATERIALS SCIENCE, 185, 109968 (2020). (DOI: 10.1016/j.commatsci.2020.109968) (abstract)
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Size effect on mechanical properties of nanotwinned Mg2Si from molecular dynamics simulation, W Li and XL Zhang and B Duan and B Huang and M Huang and GD Li and PC Zhai, COMPUTATIONAL MATERIALS SCIENCE, 185, 109972 (2020). (DOI: 10.1016/j.commatsci.2020.109972) (abstract)
Second nearest-neighbor modified embedded atom method interatomic potentials for the Na unary and Na-Sn binary systems, YM Kim and WS Ko and BJ Lee, COMPUTATIONAL MATERIALS SCIENCE, 185, 109953 (2020). (DOI: 10.1016/j.commatsci.2020.109953) (abstract)
Interatomic potentials for Pt-C and Pd-C systems and a study of structure-adsorption relationship in large Pt/graphene system, GU Jeong and BJ Lee, COMPUTATIONAL MATERIALS SCIENCE, 185, 109946 (2020). (DOI: 10.1016/j.commatsci.2020.109946) (abstract)
Molecular dynamics study on interface formation and bond strength of impact-welded Mg-steel joints, JH Cheng and XH Hu and X Sun, COMPUTATIONAL MATERIALS SCIENCE, 185, 109988 (2020). (DOI: 10.1016/j.commatsci.2020.109988) (abstract)
Molecular dynamics study of fatigue mechanical properties and microstructural evolution of Ni-based single crystal superalloys under cyclic loading, B Chen and WP Wu and MX Chen and YF Guo, COMPUTATIONAL MATERIALS SCIENCE, 185, 109954 (2020). (DOI: 10.1016/j.commatsci.2020.109954) (abstract)
FoamExplorer: Automated measurement of ligaments and voids for atomistic systems, E Aparicio and EN Millan and CJ Ruestes and EM Bringa, COMPUTATIONAL MATERIALS SCIENCE, 185, 109942 (2020). (DOI: 10.1016/j.commatsci.2020.109942) (abstract)
Implementation of dynamic coupling in hybrid Molecular Dynamics-Lattice Boltzmann approach: Modeling aggregation of amphiphiles, X Yu and M Dutt, COMPUTER PHYSICS COMMUNICATIONS, 257, 107287 (2020). (DOI: 10.1016/j.cpc.2020.107287) (abstract)
Designing ultrahard nanostructured diamond through internal defects and interface engineering at different length scales, Q Zhang and CJ Wang and HJ Zhang and SH Zhang and ZR Liu and D Legut and S Veprek and RF Zhang, CARBON, 170, 394-402 (2020). (DOI: 10.1016/j.carbon.2020.08.036) (abstract)
Atomistic investigation of mechanical properties of metallic glass nanocomposites, XL Zhou and LQ Wang and CQ Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 085004 (2020). (DOI: 10.1088/1361-651X/abbd2c) (abstract)
Enhancing water desalination in graphene-based membranes via an oscillating electric field, V Mortazavi and A Moosavi and A Nouri- Borujerdi, DESALINATION, 495, 114672 (2020). (DOI: 10.1016/j.desal.2020.114672) (abstract)
Atomistic strain and structural analysis of 120 MeV Ni ions irradiated CdSe nanocrystals through molecular dynamics simulation method, D Nath and F Singh and R Das, VACUUM, 182, 109794 (2020). (DOI: 10.1016/j.vacuum.2020.109794) (abstract)
Solute segregation to near-coincidence site lattice grain boundaries in alpha-iron, MA Hendy and MH Hamza and HA Hegazi and TM Hatem, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 085006 (2020). (DOI: 10.1088/1361-651X/ab84c2) (abstract)
Dislocation nucleation from Zr-Nb bimetal interfaces cooperating with the dynamic evolution of interfacial dislocations, B Lin and JJ Li and ZJ Wang and JC Wang, INTERNATIONAL JOURNAL OF PLASTICITY, 135, 102830 (2020). (DOI: 10.1016/j.ijplas.2020.102830) (abstract)
Dynamics of edge dislocation in Cu-Ni solid solution alloys at atomic scale, IA Bryukhanov, INTERNATIONAL JOURNAL OF PLASTICITY, 135, 102834 (2020). (DOI: 10.1016/j.ijplas.2020.102834) (abstract)
Elastic properties of nanocrystalline materials of hexagonal symmetry: The core-shell model and atomistic estimates, K Kowalczyk-Gajewska and M Mazdziarz, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 157, 103393 (2020). (DOI: 10.1016/j.ijengsci.2020.103393) (abstract)
True origin of the size effect in cold-welded metallic nanocrystals, Y Cui and Y Toku and Y Kimura and Y Ju, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 187, 106102 (2020). (DOI: 10.1016/j.ijmecsci.2020.106102) (abstract)
Dynamics of respiratory droplets carrying SARS-CoV-2 virus in closed atmosphere, A Shadloo-Jahromi and O Bavi and MH Heydari and M Kharati- Koopaee and Z Avazzadeh, RESULTS IN PHYSICS, 19, 103482 (2020). (DOI: 10.1016/j.rinp.2020.103482) (abstract)
Ionization behavior of nanoporous polyamide membranes, CL Ritt and JR Werber and MY Wang and ZY Yang and YM Zhao and HJ Kulik and M Elimelech, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 30191-30200 (2020). (DOI: 10.1073/pnas.2008421117) (abstract)
Understanding fracture behavior of epoxy-based polymer using molecular dynamics simulation, CP Liu and WY Ning and LH Tam and ZC Yu, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 101, 107757 (2020). (DOI: 10.1016/j.jmgm.2020.107757) (abstract)
Molecular dynamics study of the effect of alloying elements and imperfections on linear friction welding of Cu and Ni metals, M Khodakarami and A Farzadi and A Ramazani, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 101, 107712 (2020). (DOI: 10.1016/j.jmgm.2020.107712) (abstract)
Aqueous solutions of hydroxyl-functionalized ionic liquids: Molecular dynamics studies, A Chandrakar and BL Bhargava, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 101, 107721 (2020). (DOI: 10.1016/j.jmgm.2020.107721) (abstract)
Molecular dynamics simulation of the material removal in the scratching of 4H-SiC and 6H-SiC substrates, ZG Tian and X Chen and XP Xu, INTERNATIONAL JOURNAL OF EXTREME MANUFACTURING, 2, 045104 (2020). (DOI: 10.1088/2631-7990/abc26c) (abstract)
Molecular-Scale Considerations of Enhanced Oil Recovery in Shale, M Mehana and QJ Kang and H Viswanathan, ENERGIES, 13, 6619 (2020). (DOI: 10.3390/en13246619) (abstract)
Machine-learning-driven discovery of polymers molecular structures with high thermal conductivity, MX Zhu and HG Song and QC Yu and JM Chen and HY Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 162, 120381 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120381) (abstract)
Light-induced latent heat reduction of silver nanofluids: A molecular dynamics simulation, C Zhao and W An and NP Gao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 162, 120343 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120343) (abstract)
Effects of surface temperature and wettability on explosive boiling of nanoscale water film over copper plate, P Bai and LP Zhou and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 162, 120375 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120375) (abstract)
Ion irradiation and modification: The role of coupled electronic and nuclear energy dissipation and subsequent nonequilibrium processes in materials, YW Zhang and WJ Weber, APPLIED PHYSICS REVIEWS, 7, 041307 (2020). (DOI: 10.1063/5.0027462) (abstract)
Role of dodecane on coal particle-bubble interaction in aqueous phase, ZQ Zhang and CS Wu and KF Yan, JOURNAL OF MOLECULAR LIQUIDS, 319, 114175 (2020). (DOI: 10.1016/j.molliq.2020.114175) (abstract)
Spreading behavior of AgCuTi/Cu at elevated temperatures: A molecular dynamics study, Y Yang and YX Liang and J Bi and S He and Y Bai and BS Li, JOURNAL OF MOLECULAR LIQUIDS, 319, 114332 (2020). (DOI: 10.1016/j.molliq.2020.114332) (abstract)
Atomistic simulation of the smectic a mesophase induced by halogen bond, C Wespiser and JW Xu and A Soldera, JOURNAL OF MOLECULAR LIQUIDS, 319, 113731 (2020). (DOI: 10.1016/j.molliq.2020.113731) (abstract)
Molecular dynamics simulation of the wetting characteristics of a nanofluid droplet on rough substrate, Z Wang and L Li and M Yang, JOURNAL OF MOLECULAR LIQUIDS, 319, 114204 (2020). (DOI: 10.1016/j.molliq.2020.114204) (abstract)
The molecular dynamics simulation of thermal manner of Ar/Cu nanofluid flow: The effects of spherical barriers size, A Mosavi and M Hekmatifar and A Alizadeh and D Toghraie and R Sabetvand and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 319, 114183 (2020). (DOI: 10.1016/j.molliq.2020.114183) (abstract)
The effect of foreign particles on liquid film evaporation at the nanoscale: A molecular dynamics simulation, Q Cao and YJ Chen and W Shao and XT Ma and C Zheng and Z Cui and Y Liu and B Yu, JOURNAL OF MOLECULAR LIQUIDS, 319, 114218 (2020). (DOI: 10.1016/j.molliq.2020.114218) (abstract)
Effects of mole fraction and surface wettability on evaporation of Ar/Kr mixtures: A molecular dynamics study, SY Cai and QB Li and WJ Li and L Zhang and XY Liu, JOURNAL OF MOLECULAR LIQUIDS, 319, 114189 (2020). (DOI: 10.1016/j.molliq.2020.114189) (abstract)
On the potential of ionic liquids to recover metals from the Martian regolith: Computational insights into interfacial interactions, A Asiaee and S Nouranian and S Jiang and AM Lopez and MR Fiske and JE Edmunson and ET Fox and WF Kaukler and H Alkhateb, JOURNAL OF MOLECULAR LIQUIDS, 319, 114208 (2020). (DOI: 10.1016/j.molliq.2020.114208) (abstract)
Superior Dynamic Penetration Resistance of Nanoscale Multilayer Polymer/Metal Films, MAN Dewapriya and RE Miller, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 87, 121009 (2020). (DOI: 10.1115/1.4048319) (abstract)
Adhesion and Interface Properties of Polydopamine and Polytetrafluoroethylene Thin Films, M Brownell and AK Nair, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 87, 121002 (2020). (DOI: 10.1115/1.4048098) (abstract)
Effect of Topological Defects on the Elasticity of Near-Ideal Polymer Networks, G Alame and L Brassart, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 87, 121006 (2020). (DOI: 10.1115/1.4048316) (abstract)
Effect of Electrolyte Cations on Organic Electrosynthesis: The Case of Adiponitrile Electrochemical Production, DE Blanco and R Atwi and S Sethuraman and A Lasri and J Morales and NN Rajput and MA Modestino, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 167, 155526 (2020). (DOI: 10.1149/1945-7111/abc766) (abstract)
Coalescence speed of two equal-sized nanobubbles, E Bird and J Zhou and Z Liang, PHYSICS OF FLUIDS, 32, 123304 (2020). (DOI: 10.1063/5.0030406) (abstract)
Interaction between nanoparticles and advancing ice-water interfaces: A molecular dynamics simulation, T Lin and XJ Quan and P Cheng and JJ Li and G Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 163, 120412 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120412) (abstract)
A phononic rectifier based on carbon schwarzite host-guest system, ZW Zhang and YL Ouyang and J Chen and S Volz, CHINESE PHYSICS B, 29, 124402 (2020). (DOI: 10.1088/1674-1056/abbbf9) (abstract)
Deformation nanomechanics and dislocation quantification at the atomic scale in nanocrystalline magnesium, MS Hasan and R Lee and WW Xu, JOURNAL OF MAGNESIUM AND ALLOYS, 8, 1296-1303 (2020). (DOI: 10.1016/j.jma.2020.08.014) (abstract)
{10(1)over-bar2} twinning nucleation in magnesium assisted by alternative sweeping of partial dislocations via an intermediate precursor, Z Zhang and JH Peng and JA Huang and P Guo and Z Liu and SC Song and Y Wang, JOURNAL OF MAGNESIUM AND ALLOYS, 8, 1102-1108 (2020). (DOI: 10.1016/j.jma.2020.06.012) (abstract)
Atomistic study on tensile fracture of densified silica glass and its dependence on strain rate*, ZQ Hu and JL Shao and YF Xie and Y Mei, CHINESE PHYSICS B, 29, 128101 (2020). (DOI: 10.1088/1674-1056/abb3f2) (abstract)
Vortex formation in a strongly coupled dusty plasma flow past an obstacle, Y Bailung and B Chutia and T Deka and A Boruah and SK Sharma and S Kumar and J Chutia and Y Nakamura and H Bailung, PHYSICS OF PLASMAS, 27, 123702 (2020). (DOI: 10.1063/5.0022356) (abstract)
Reduction of interfacial thermal resistance of overlapped graphene by bonding carbon chains*, YW Huang and WT Feng and XX Yu and CC Deng and N Yang, CHINESE PHYSICS B, 29, 126303 (2020). (DOI: 10.1088/1674-1056/abc677) (abstract)
Landslide hazard assessment by smoothed particle hydrodynamics with spatially variable soil properties and statistical rainfall distribution, H Mori and XY Chen and YF Leung and D Shimokawa and MK Lo, CANADIAN GEOTECHNICAL JOURNAL, 57, 1953-1969 (2020). (DOI: 10.1139/cgj-2019-0601) (abstract)
Characterization of irradiation-induced novel voids in alpha-quartz, N Okada and T Ohkubo and I Maruyama and K Murakami and K Suzuki, AIP ADVANCES, 10, 125212 (2020). (DOI: 10.1063/5.0029299) (abstract)
Ionic structure and decay length in highly concentrated confined electrolytes, N Anousheh and FJ Solis and V Jadhao, AIP ADVANCES, 10, 125312 (2020). (DOI: 10.1063/5.0028003) (abstract)
Insight in to the defect model, Li+ diffusion mechanism and doping level dependency of Li+ doping BPO4 by first principles and molecular dynamics method, YT Xie and QY Wang and FP Gu and M Shui and J Shu, SOLID STATE IONICS, 357, 115465 (2020). (DOI: 10.1016/j.ssi.2020.115465) (abstract)
Computational investigation of silicene/nickel anode for lithium-ion battery, AY Galashev, SOLID STATE IONICS, 357, 115463 (2020). (DOI: 10.1016/j.ssi.2020.115463) (abstract)
Ultrahigh-resolution scanning microwave impedance microscopy of moire lattices and superstructures, K Lee and MIB Utama and S Kahn and A Samudralas and N Lecontes and BR Yang and SP Wang and K Watanabe and T Taniguchi and MVP Altoe and GY Zhang and A Weber-Bargioni and M Crommie and PD Ashby and J June and F Wang and A Zettl, SCIENCE ADVANCES, 6, eabd1919 (2020). (DOI: 10.1126/sciadv.abd1919) (abstract)
An atomic-level perspective of shear band formation and interaction in monolithic metallic glasses, D Sopu and F Moitzi and N Mousseau and J Eckert, APPLIED MATERIALS TODAY, 21, 100828 (2020). (DOI: 10.1016/j.apmt.2020.100828) (abstract)
Organic monolayers disrupt plastic flow in metals, T Sugihara and A Udupa and K Viswanathan and JM Davis and S Chandrasekar, SCIENCE ADVANCES, 6, eabc8900 (2020). (DOI: 10.1126/sciadv.abc8900) (abstract)
Femtosecond quantification of void evolution during rapid material failure, J Coakley and A Higginbotham and D McGonegle and J Ilavsky and TD Swinburne and JS Wark and KM Rahman and VA Vorontsov and D Dye and TJ Lane and S Boutet and J Koglin and J Robinson and D Milathianaki, SCIENCE ADVANCES, 6, eabb4434 (2020). (DOI: 10.1126/sciadv.abb4434) (abstract)
Photoluminescence and structural similarity of crystals with oxide- fluoride stacking structure and oxyfluoride glass, K Shinozaki and S Sukenaga and K Ohara, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 128, 1030-1037 (2020). (DOI: 10.2109/jcersj2.20168) (abstract)
Physical origin of glass formation from multicomponent systems, YC Hu and H Tanaka, SCIENCE ADVANCES, 6, eabd2928 (2020). (DOI: 10.1126/sciadv.abd2928) (abstract)
Horizons of modern molecular dynamics simulation in digitalized solid freeform fabrication with advanced materials, S Goel and M Knaggs and G Goel and XW Zhou and HM Upadhyaya and VK Thakur and V Kumar and G Bizarri and A Tiwari and A Murphy and A Stukowski and A Matthews, MATERIALS TODAY CHEMISTRY, 18, 100356 (2020). (DOI: 10.1016/j.mtchem.2020.100356) (abstract)
Wrapping and unwrapping an indicaxanthin molecule: A computational approach, A Grassi and GM Lombardo and F Punzo, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1191, 113028 (2020). (DOI: 10.1016/j.comptc.2020.113028) (abstract)
Architecting neonicotinoid-scavenging nanocomposite hydrogels for environmental remediation, A Alammar and SH Park and I Ibrahim and D Arun and T Holtzl and LF Dumee and HN Lim and G Szekely, APPLIED MATERIALS TODAY, 21, 100878 (2020). (DOI: 10.1016/j.apmt.2020.100878) (abstract)
Atomistic study of grain-boundary segregation and grain-boundary diffusion in Al-Mg alloys, RK Koju and Y Mishin, ACTA MATERIALIA, 201, 596-603 (2020). (DOI: 10.1016/j.actamat.2020.10.029) (abstract)
The influence of alloying in stabilizing a faceted grain boundary structure, JL Priedeman and GB Thompson, ACTA MATERIALIA, 201, 329-340 (2020). (DOI: 10.1016/j.actamat.2020.10.085) (abstract)
Hydrogen clustering in bcc metals: Atomic origin and strong stress anisotropy, J Hou and XS Kong and CS Liu and J Song, ACTA MATERIALIA, 201, 23-35 (2020). (DOI: 10.1016/j.actamat.2020.09.048) (abstract)
Non-local cooperative atomic motions that govern dissipation in amorphous tantala unveiled by dynamical mechanical spectroscopy, F Puosi and F Fidecaro and S Capaccioli and D Pisignano and D Leporini, ACTA MATERIALIA, 201, 1-6 (2020). (DOI: 10.1016/j.actamat.2020.09.054) (abstract)
Nature-inspired design: p- toluenesulfonic acid-assisted hydrothermally engineered wood for solar steam generation, XQ Zhang and LT Yang and B Dang and JB Tao and SJ Li and SL Zhao and W Li and J Li and ZJ Chen and SX Liu, NANO ENERGY, 78, 105322 (2020). (DOI: 10.1016/j.nanoen.2020.105322) (abstract)
Molecular dynamics study of the nanoscale boiling heat transfer process on nanostructured surfaces, HQ Liu and S Ahmad and JT Chen and JY Zhao, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 119, 104963 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104963) (abstract)
A molecular dynamics study of surface wettability effects on heterogeneous bubble nucleation, Y Li and WJ Zhou and YH Zhang and BJ Qi and JJ Wei, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 119, 104991 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104991) (abstract)
Effects of functional groups and anion size on the charging mechanisms in layered electrode materials, K Xu and C Merlet and ZF Lin and H Shao and PL Taberna and L Miao and JJ Jiang and JX Zhu and P Simon, ENERGY STORAGE MATERIALS, 33, 460-469 (2020). (DOI: 10.1016/j.ensm.2020.08.030) (abstract)
Nano-scale simulation of oil-water-nanosilica-rock system: Wettability and rheological properties alteration using charged nanoparticles, JS Yekshaveh and A Jafari and Z Tohidi and RP Salehi, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 195, 107724 (2020). (DOI: 10.1016/j.petrol.2020.107724) (abstract)
Evolution of shear wave velocity during triaxial compression, TT Dutta and M Otsubo and R Kuwano and C O'Sullivan, SOILS AND FOUNDATIONS, 60, 1357-1370 (2020). (DOI: 10.1016/j.sandf.2020.07.008) (abstract)
Interdependent Linear Complexion Structure and Dislocation Mechanics in Fe-Ni, V Turlo and TJ Rupert, CRYSTALS, 10, 1128 (2020). (DOI: 10.3390/cryst10121128) (abstract)
Influence of Diamond-Like Carbon Coating on the Channel Deformation of Injection-Molded Microfluidic Chips during the Demolding Process, YL Wang and BY Jiang and MY Zhou and JC Chen and C Weng, POLYMERS, 12, 2914 (2020). (DOI: 10.3390/polym12122914) (abstract)
Scaling Theory of a Polymer Ejecting from a Cavity into a Semi-Space, PY Hsiao, POLYMERS, 12, 3014 (2020). (DOI: 10.3390/polym12123014) (abstract)
Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence, M Weiss and M Brehm, MOLECULES, 25, 5861 (2020). (DOI: 10.3390/molecules25245861) (abstract)
Thermal kinetic and mechanical behaviors of pressure-assisted Cu nanoparticles sintering: A molecular dynamics study, D Hu and Z Cui and JJ Fan and XJ Fan and GQ Zhang, RESULTS IN PHYSICS, 19, 103486 (2020). (DOI: 10.1016/j.rinp.2020.103486) (abstract)
Understanding the influences of Mg doping on the physical properties of SrMoO3 perovskite, KM Hossain and MZ Hasan and ML Ali, RESULTS IN PHYSICS, 19, 103337 (2020). (DOI: 10.1016/j.rinp.2020.103337) (abstract)
Machine Learning-Assisted High-Throughput Molecular Dynamics Simulation of High-Mechanical Performance Carbon Nanotube Structure, Y Xiang and K Shimoyama and K Shirasu and G Yamamoto, NANOMATERIALS, 10, 2459 (2020). (DOI: 10.3390/nano10122459) (abstract)
Molecular Dynamics Simulations of Ion Drift in Nanochannel Water Flow, F Sofos and T Karakasidis and IE Sarris, NANOMATERIALS, 10, 2373 (2020). (DOI: 10.3390/nano10122373) (abstract)
A Legendre-Fenchel Transform for Molecular Stretching Energies, E Bering and D Bedeaux and S Kjelstrup and A de Wijn and I Latella and JM Rubi, NANOMATERIALS, 10, 2355 (2020). (DOI: 10.3390/nano10122355) (abstract)
Research paper Investigation on void growth and coalescence in single crystal copper under high-strain-rate tensile loading by atomistic simulation, LY Zhao and Y Liu, MECHANICS OF MATERIALS, 151, 103615 (2020). (DOI: 10.1016/j.mechmat.2020.103615) (abstract)
Investigation on void growth and coalescence in single crystal copper under high-strain-rate tensile loading by atomistic simulation, LY Zhao and Y Liu, MECHANICS OF MATERIALS, 151 (2020). (abstract)
Mechanical behavior of tetragonal zirconia nanopillars subjected to uniaxial loading: A molecular dynamics study, JC Zhang and M Zhang and L Deng and JS Jin and P Gong and XY Wang, MECHANICS OF MATERIALS, 151, 103666 (2020). (DOI: 10.1016/j.mechmat.2020.103666) (abstract)
Toughening alpha-Ti by dislocation-induced phase transformation at crack tips, H Zhang and XQ Ou and S Ni and M Song, MECHANICS OF MATERIALS, 151, 103629 (2020). (DOI: 10.1016/j.mechmat.2020.103629) (abstract)
Enhancing mechanism of interfacial metal element on the thermal transport across Cu-graphene interfaces revealed by molecular dynamics simulations, X Wang and XL Wang and Z Wang and YL Guo and YP Wang, MATERIALS TODAY COMMUNICATIONS, 25, 101431 (2020). (DOI: 10.1016/j.mtcomm.2020.101431) (abstract)
Effect of external electric field on hydrogen-related defect in amorphous silica, R Wang and G Li and N Yang and AM He and SQ Duan and WD Chu, MATERIALS TODAY COMMUNICATIONS, 25, 101631 (2020). (DOI: 10.1016/j.mtcomm.2020.101631) (abstract)
Molecular dynamics simulations of brittle to ductile transition in failure mechanism of silicon nitride nanoporous membranes, AK Shargh and GR Madejski and JL McGrath and N Abdolrahim, MATERIALS TODAY COMMUNICATIONS, 25, 101657 (2020). (DOI: 10.1016/j.mtcomm.2020.101657) (abstract)
Molecular dynamics simulation on deformation behavior of DLC films based on gamma-Fe/CrN matrix, W Shao and ZJ Shi and LX Rao and XL Xing and YF Zhou and QX Yang, MATERIALS TODAY COMMUNICATIONS, 25, 101460 (2020). (DOI: 10.1016/j.mtcomm.2020.101460) (abstract)
Surface generation mechanism of monocrystalline materials under arbitrary crystal orientations in nanoscale cutting, H Liu and YB Guo and PY Zhao, MATERIALS TODAY COMMUNICATIONS, 25, 101505 (2020). (DOI: 10.1016/j.mtcomm.2020.101505) (abstract)
Study on micro-crack propagation behavior of single-crystal alpha-Ti under shear stress based on molecular dynamics, JY Li and LG Dong and X Zang and XM Zhang and WH Zhao and F Wang, MATERIALS TODAY COMMUNICATIONS, 25, 101622 (2020). (DOI: 10.1016/j.mtcomm.2020.101622) (abstract)
Effect of decomposition of chemically precipitated Al(OH)(3) on nano silicon carbide experimental and reaxff molecular dynamic study, G Erdogan, MATERIALS TODAY COMMUNICATIONS, 25, 101683 (2020). (DOI: 10.1016/j.mtcomm.2020.101683) (abstract)
The Effects of Grain Boundary Misorientation on the Mechanical Properties and Mechanism of Plastic Deformation of Ni/Ni3Al: A Molecular Dynamics Study, J Ding and SL Zhang and Q Tong and LS Wang and X Huang and K Song and SQ Lu, MATERIALS, 13, 5715 (2020). (DOI: 10.3390/ma13245715) (abstract)
Critical Shear Rate of Polymer-Enhanced Hydraulic Fluids, P Panwar and P Michael and M Devlin and A Martini, LUBRICANTS, 8, 102 (2020). (DOI: 10.3390/lubricants8120102) (abstract)
Nanoscale Stick-Slip Behavior of Na-Montmorillonite Clay, B Abbasi and B Muhunthan and I Salehinia and HM Zbib, JOURNAL OF ENGINEERING MECHANICS, 146, 04020138 (2020). (DOI: 10.1061/(ASCE)EM.1943-7889.0001881) (abstract)
Elastic Coefficients of beta-HMX as Functions of Pressure and Temperature from Molecular Dynamics, A Pereverzev and T Sewell, CRYSTALS, 10, 1123 (2020). (DOI: 10.3390/cryst10121123) (abstract)
Accuracy of Machine Learning Potential for Predictions of Multiple- Target Physical Properties, YL Ouyang and ZW Zhang and CQ Yu and J He and G Yan and J Chen, CHINESE PHYSICS LETTERS, 37, 126301 (2020). (DOI: 10.1088/0256-307X/37/12/126301) (abstract)
Molecular dynamics simulation of cavitation in a Lennard-Jones liquid at negative pressures, VG Baidakov and KR Protsenko, CHEMICAL PHYSICS LETTERS, 760, 138030 (2020). (DOI: 10.1016/j.cplett.2020.138030) (abstract)
Design, Screening, and Testing of Non-Rational Peptide Libraries with Antimicrobial Activity: In Silico and Experimental Approaches, PR Puentes and MC Henao and CE Torres and SC Gomez and LA Gomez and JC Burgos and P Arbelaez and JF Osma and C Munoz-Camargo and LH Reyes and JC Cruz, ANTIBIOTICS-BASEL, 9, 854 (2020). (DOI: 10.3390/antibiotics9120854) (abstract)
Cavitation Mean Expectation Time in a Stretched Lennard-Jones Fluid under Confinement, M Pellegrin and Y Bouret and F Celestini and X Noblin, LANGMUIR, 36, 14181-14188 (2020). (DOI: 10.1021/acs.langmuir.0c01886) (abstract)
First principles molecular dynamics investigation on the water-ion interaction: A case of diluted CsI solution, Y Ding, CHEMICAL PHYSICS LETTERS, 760, 137996 (2020). (DOI: 10.1016/j.cplett.2020.137996) (abstract)
Role of pore geometry in gas separation using nanoporous graphene - A study in contrast between equilibrium and non-equilibrium cases, R Arjun and B Raghavan and T Gupta, CHEMICAL PHYSICS LETTERS, 760, 137971 (2020). (DOI: 10.1016/j.cplett.2020.137971) (abstract)
The Effects of Hydrogen Distribution on the Elastic Properties and Hydrogen-Induced Hardening and Softening of alpha-Fe, Z Wang and XM Shi and XS Yang and ZH Liu and SQ Shi and XQ Ma, APPLIED SCIENCES-BASEL, 10, 8958 (2020). (DOI: 10.3390/app10248958) (abstract)
Unbound Natural Organic Matter Competes with Nanoparticles for Internalization Receptors During Cell Uptake, YT Zhao and S Yan and B Huang and LY Yang and HM Ding and P Wang and AJ Miao, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 54, 15215-15224 (2020). (DOI: 10.1021/acs.est.0c03950) (abstract)
Microstructure and mechanical properties of (TiB plus TiC)/Ti composites fabricated in situ via selective laser melting of Ti and B4C powders, C Han and R Babicheva and JDQ Chua and U Ramamurty and SB Tor and CN Sun and K Zhou, ADDITIVE MANUFACTURING, 36, 101466 (2020). (DOI: 10.1016/j.addma.2020.101466) (abstract)
Influence of Surface Curvature on Silicon Sputtering by Low-Energy Ar Ions, AA Sycheva, TECHNICAL PHYSICS LETTERS, 46, 1184-1187 (2020). (DOI: 10.1134/S1063785020120135) (abstract)
Molecular dynamics simulations of separator-cathode interfacial thermal transport in a Li-ion cell, A Dhakane and V Varshney and J Liu and H Heinz and A Jain, SURFACES AND INTERFACES, 21, 100674 (2020). (DOI: 10.1016/j.surfin.2020.100674) (abstract)
Study on the influence of anisotropy of ZnGeP2 single crystal on its surface cutting quality, ZH Cao and H Yang and SL Sun and YH Liu and M Zhang and XJ Dai, OPTICAL MATERIALS, 110, 110383 (2020). (DOI: 10.1016/j.optmat.2020.110383) (abstract)
Revealing the decomposition behavior of hexanitrostilbene and aluminum nanoparticles composites: A reactive molecular dynamics simulation, Y Zhao and JS Zhao and FQ Zhao and SY Xu and XH Ju, ACTA ASTRONAUTICA, 177, 320-331 (2020). (DOI: 10.1016/j.actaastro.2020.07.042) (abstract)
Study of the Parameters of Laser-Induced Shock Waves for Laser Shock Peening of Silicon, EI Mareev and BV Rumiantsev and FV Potemkin, JETP LETTERS, 112, 739-744 (2020). (DOI: 10.1134/S0021364020230095) (abstract)
Dynamic drags acting on moving defects in discrete dispersive media: From dislocation to low-angle grain boundary, S Kim and K Kang and SY Kim, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 145, 104166 (2020). (DOI: 10.1016/j.jmps.2020.104166) (abstract)
Wetting transition of a nanodrop on switchable hydrophilic-hydrophobic surfaces, JR Choudhuri and P Natha, SURFACES AND INTERFACES, 21, 100628 (2020). (DOI: 10.1016/j.surfin.2020.100628) (abstract)
Frank-Kasper Z16 local structures in Cu-Zr metallic glasses, AKA Lu and K Nishio and T Morishita and K Ohara and Z Lu and A Hirata, PHYSICAL REVIEW B, 102, 184201 (2020). (DOI: 10.1103/PhysRevB.102.184201) (abstract)
Model interatomic potentials for Fe-Ni-Cr-Co-Al high-entropy alloys, D Farkas and A Caro, JOURNAL OF MATERIALS RESEARCH, 35, 3031-3040 (2020). (DOI: 10.1557/jmr.2020.294) (abstract)
Self-healing of asphalt binder with cohesive failure: Insights from molecular dynamics simulation, W Sun and H Wang, CONSTRUCTION AND BUILDING MATERIALS, 262, 120538 (2020). (DOI: 10.1016/j.conbuildmat.2020.120538) (abstract)
Improving recycled asphalt using sustainable hybrid rejuvenators with enhanced intercalation into oxidized asphaltenes nanoaggregates, A Samieadel and AI Rajib and KPR Dandamudi and SG Deng and EH Fini, CONSTRUCTION AND BUILDING MATERIALS, 262, 120090 (2020). (DOI: 10.1016/j.conbuildmat.2020.120090) (abstract)
Fracture toughness of fly ash-based geopolymer gels: Evaluations using nanoindentation experiment and molecular dynamics simulation, GA Lyngdoh and S Nayak and NMA Krishnan and S Das, CONSTRUCTION AND BUILDING MATERIALS, 262, 120797 (2020). (DOI: 10.1016/j.conbuildmat.2020.120797) (abstract)
Molecular Dynamics Simulation Study of N-2/CO2 Displacement Process of Methane Hydrate, WL Song and XL Sun and GG Zhou and WQ Huang and GW Lu and C Wu, CHEMISTRYSELECT, 5, 13936-13950 (2020). (DOI: 10.1002/slct.202003845) (abstract)
The wetting characteristics of molten Ag-Cu-Au on Cu substrates: a molecular dynamics study, Y Yang and YX Liang and J Bi and Y Bai and S He and BS Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 25904-25917 (2020). (DOI: 10.1039/d0cp03337e) (abstract)
Nanopore sensing of single-biomolecules: a new procedure to identify protein sequence motifs from molecular dynamics, A Nicolai and A Rath and P Delarue and P Senet, NANOSCALE, 12, 22743-22753 (2020). (DOI: 10.1039/d0nr05185c) (abstract)
Phonon thermal rectification in hybrid graphene-C3N: a molecular dynamics simulation, O Farzadian and A Razeghiyadaki and C Spitas and KV Kostas, NANOTECHNOLOGY, 31, 485401 (2020). (DOI: 10.1088/1361-6528/abb04b) (abstract)
Crystal Structure Prediction of Binary Alloys via Deep Potential, HD Wang and YZ Zhang and LF Zhang and H Wang, FRONTIERS IN CHEMISTRY, 8, 589795 (2020). (DOI: 10.3389/fchem.2020.589795) (abstract)
A simple kinetic parameter indicating the origin of the relaxations induced by point(-like) defects in metallic crystals and glasses, AS Makarov and RA Konchakov and YP Mitrofanov and MA Kretova and NP Kobelev and VA Khonik, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 495701 (2020). (DOI: 10.1088/1361-648X/abaf93) (abstract)
A review on nonlinear DNA physics, D Chevizovich and D Michieletto and A Mvogo and F Zakiryanov and S Zdravkovic, ROYAL SOCIETY OPEN SCIENCE, 7, 200774 (2020). (DOI: 10.1098/rsos.200774) (abstract)
Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery, A Bunker and T Rog, FRONTIERS IN MOLECULAR BIOSCIENCES, 7, 604770 (2020). (DOI: 10.3389/fmolb.2020.604770) (abstract)
Effects of the Filler Property, Electron-Phonon Coupling on Thermal Conductivity, and Strain Rate on the Mechanical Property of Polyethylene Nanocomposites, B Zhang and YM Liang and W Liu and ZC Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 26001-26011 (2020). (DOI: 10.1021/acs.jpcc.0c07489) (abstract)
DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning, S Tovey and AN Krishnamoorthy and G Sivaraman and JC Guo and C Benmore and A Heuer and C Holm, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25760-25768 (2020). (DOI: 10.1021/acs.jpcc.0c08870) (abstract)
Hydrogen Bonds Significantly Enhance Out-of-Plane Thermal and Electrical Transport in 2D Graphamid: Implications for Energy Conversion and Storage, H Ma and C Li and ZT Tian, ACS APPLIED NANO MATERIALS, 3, 11090-11097 (2020). (DOI: 10.1021/acsanm.0c02261) (abstract)
Strain-Controlled Dynamic Rotation of Twisted 2D Atomic Layers for Tunable Nanomechanical Systems, S Bagchi and HT Johnson and HB Chew, ACS APPLIED NANO MATERIALS, 3, 10878-10884 (2020). (DOI: 10.1021/acsanm.0c02140) (abstract)
Solid-like Behaviors Govern Evaporative Transport in Adsorbed Water Nanofilms, K Montazeri and MJA Qomi and YJ Won, ACS APPLIED MATERIALS & INTERFACES, 12, 53416-53424 (2020). (DOI: 10.1021/acsami.0c13647) (abstract)
Effects of Ion Size and Dielectric Constant on Ion Transport and Transference Number in Polymer Electrolytes, KH Shen and LM Hall, MACROMOLECULES, 53, 10086-10096 (2020). (DOI: 10.1021/acs.macromol.0c02161) (abstract)
REACTER: A Heuristic Method for Reactive Molecular Dynamics, JR Gissinger and BD Jensen and KE Wise, MACROMOLECULES, 53, 9953-9961 (2020). (DOI: 10.1021/acs.macromol.0c02012) (abstract)
Molecular Simulation of Thermosetting Polymer Hardening: Reactive Events Enabled by Controlled Topology Transfer, RH Meissner and J Konrad and B Boll and B Fiedler and D Zahn, MACROMOLECULES, 53, 9698-9705 (2020). (DOI: 10.1021/acs.macromol.0c02222) (abstract)
Observation of Transient and Asymptotic Driven Structural States of Tungsten Exposed to Radiation, DR Mason and S Das and PM Derlet and SL Dudarev and AJ London and HB Yu and NW Phillips and D Yang and K Mizohata and RQ Xu and F Hofmann, PHYSICAL REVIEW LETTERS, 125, 225503 (2020). (DOI: 10.1103/PhysRevLett.125.225503) (abstract)
Molecular dynamics modeling of the influence forming process parameters on the structure and morphology of a superconducting spin valve, A Vakhrushev and A Fedotov and V Boian and R Morari and A Sidorenko, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 11, 1776-1788 (2020). (DOI: 10.3762/bjnano.11.160) (abstract)
Nanoscale Friction Behavior of Transition-Metal Dichalcogenides: Role of the Chalcogenide, MR Vazirisereshk and K Hasz and MQ Zhao and ATC Johnson and RW Carpick and A Martini, ACS NANO, 14, 16013-16021 (2020). (DOI: 10.1021/acsnano.0c07558) (abstract)
Anomalous Freezing of Low-Dimensional Water Confined in Graphene Nanowrinkles, T Verhagen and J Klimes and B Pacakova and M Kalbac and J Vejpravova, ACS NANO, 14, 15587-15594 (2020). (DOI: 10.1021/acsnano.0c03161) (abstract)
Deep machine learning interatomic potential for liquid silica, IA Balyakin and SV Rempel and RE Ryltsev and AA Rempel, PHYSICAL REVIEW E, 102, 052125 (2020). (DOI: 10.1103/PhysRevE.102.052125) (abstract)
The role of temperature in the rigidity-controlled fracture of elastic networks, J Tauber and AR Kok and J van der Gucht and S Dussi, SOFT MATTER, 16, 9975-9985 (2020). (DOI: 10.1039/d0sm01063d) (abstract)
The charge reduction rate for multiply charged polymer ions via ion-ion recombination at atmospheric pressure, T Tamadate and H Higashi and CJ Hogan and T Seto, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 25215-25226 (2020). (DOI: 10.1039/d0cp03989f) (abstract)
Selective adsorption of monovalent cations in porous electrodes, K Kiyohara and Y Yamamoto and Y Kawai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 25184-25194 (2020). (DOI: 10.1039/d0cp04396f) (abstract)
The Born model can accurately describe electrostatic ion solvation, TT Duignan and XS Zhao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 25126-25135 (2020). (DOI: 10.1039/d0cp04148c) (abstract)
Short range order and network connectivity in amorphous AsTe3: a first principles, machine learning, and XRD study, G Delaizir and A Piarristeguy and A Pradel and O Masson and A Bouzid, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 24895-24906 (2020). (DOI: 10.1039/d0cp03383a) (abstract)
Assessing long-range contributions to the charge asymmetry of ion adsorption at the air-water interface, SJ Cox and DG Thorpe and PR Shaffer and PL Geissler, CHEMICAL SCIENCE, 11, 11791-11800 (2020). (DOI: 10.1039/d0sc01947j) (abstract)
Entropic factors and structural motifs of triblock-terpolymer-based patchy nanoparticles, N Moreno and B Sutisna and E Fried, NANOSCALE, 12, 22059-22069 (2020). (DOI: 10.1039/d0nr06192a) (abstract)
Capturing the nuclear quantum effects in molecular dynamics for lattice thermal conductivity calculations: Using ice as example, RP Luo and K Yu, JOURNAL OF CHEMICAL PHYSICS, 153, 194105 (2020). (DOI: 10.1063/5.0022013) (abstract)
Kinetic energy deposited into a nanodroplet, cluster, or molecule in a sticking collision with background gas, JH Liang and VV Kresin, JOURNAL OF CHEMICAL PHYSICS, 153, 196101 (2020). (DOI: 10.1063/5.0031865) (abstract)
Irradiation-enhanced torsional buckling capacity of carbon nanotube bundles, J Wallace and D Chen and L Shao, JOURNAL OF APPLIED PHYSICS, 128, 195902 (2020). (DOI: 10.1063/5.0013229) (abstract)
Molecular dynamics study of interface thermal resistance in asymmetric nanochannel, T Mei and ZX Chen and L Yang and HM Zhu and RC Miao, ACTA PHYSICA SINICA, 69, 224701 (2020). (DOI: 10.7498/aps.69.20200491) (abstract)
Efficient perturbation-tracking method for directly probing the spectral phonon properties from molecular dynamics simulations, ZX Zheng and Y Li and X Chen and YP Chen, PHYSICAL REVIEW E, 102, 053311 (2020). (DOI: 10.1103/PhysRevE.102.053311) (abstract)
Non-Gaussian distribution of displacements for Lennard-Jones particles in equilibrium, A Pachalieva and AJ Wagner, PHYSICAL REVIEW E, 102, 053310 (2020). (DOI: 10.1103/PhysRevE.102.053310) (abstract)
Development of a general-purpose machine-learning interatomic potential for aluminum by the physically informed neural network method, GPP Pun and V Yamakov and J Hickman and EH Glaessgen and Y Mishin, PHYSICAL REVIEW MATERIALS, 4, 113807 (2020). (DOI: 10.1103/PhysRevMaterials.4.113807) (abstract)
Nano Heat Pump Based on Reverse Thermo-osmosis Effect, J Li and R Long and B Zhang and RG Yang and W Liu and ZC Liu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 9856-9861 (2020). (DOI: 10.1021/acs.jpclett.0c02475) (abstract)
Interface-Controlled Thermal Rectification Phenomenon of Monolayer Graphene/Boron Nitride Heterosheet, SY Zhuang and YD Liu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 9731-9737 (2020). (DOI: 10.1021/acs.jpclett.0c02993) (abstract)
SCC-DFTB Parameters for Fe-C Interactions, C Liu and ER Batista and NF Aguirre and P Yang and MJ Cawkwell and E Jakubikova, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 9674-9682 (2020). (DOI: 10.1021/acs.jpca.0c08202) (abstract)
Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics, O Yonder and G Schmitz and C Hattig and R Schmid and P Debiagi and C Hasse and A Locaspi and T Faravelli, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 9626-9637 (2020). (DOI: 10.1021/acs.jpca.0c07133) (abstract)
Combined light- and heat-induced shape memory behavior of anthracene- based epoxy elastomers, YZ Li and M Goswami and YH Zhang and T Liu and JW Zhang and MR Kessler and LW Wang and O Rios, SCIENTIFIC REPORTS, 10, 20214 (2020). (DOI: 10.1038/s41598-020-77246-0) (abstract)
Interaction of Poly(methyl acrylate) with Carbon Nanotubes as a Function of CNT Diameter, Chirality, and Temperature, A Garley and PJ Arias-Monje and SE Hoff and M Sharp and S Kumar and H Heinz, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25632-25644 (2020). (DOI: 10.1021/acs.jpcc.0c08626) (abstract)
Internal Forces within the Layered Structure of Na-Montmorillonite Hydrates: Molecular Dynamics Simulation, YC Li and SJ Wei and N Xu and Y He, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25557-25567 (2020). (DOI: 10.1021/acs.jpcc.0c07597) (abstract)
Molecular Dynamics Simulations of Mineral Surface Wettability by Water Versus CO2: Thin Films, Contact Angles, and Capillary Pressure in a Silica Nanopore, EWH Sun and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25382-25395 (2020). (DOI: 10.1021/acs.jpcc.0c07948) (abstract)
Caffeine Adsorption on Natural and Synthetic Smectite Clays: Adsorption Mechanism and Effect of Interlayer Cation Valence, H Sakuma and K Tamura and K Hashi and M Kamon, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25369-25381 (2020). (DOI: 10.1021/acs.jpcc.0c07834) (abstract)
Computational Evaluation of Carriers in Facilitated Transport Membranes for Postcombustion Carbon Capture, XP Deng and CL Zou and Y Han and LC Lin and WSW Ho, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25322-25330 (2020). (DOI: 10.1021/acs.jpcc.0c07627) (abstract)
Mechanical Properties of CH4-CO2 Heteroclathrate Hydrates, K Xu and L Yang and JJ Liu and ZS Zhang and JY Wu, ENERGY & FUELS, 34, 14368-14378 (2020). (DOI: 10.1021/acs.energyfuels.0c02430) (abstract)
Non-Arrhenius diffusion in bcc titanium: Vacancy-interstitialcy model, G Smirnov, PHYSICAL REVIEW B, 102, 184110 (2020). (DOI: 10.1103/PhysRevB.102.184110) (abstract)
Water-free Localization of Anion at Anode for Small-Concentration Water-in-Salt Electrolytes Confined in Boron-Nitride Nanotube, BS Chava and YB Wang and VS Sivasankar and S Das, CELL REPORTS PHYSICAL SCIENCE, 1, 100246 (2020). (DOI: 10.1016/j.xcrp.2020.100246) (abstract)
Unified Approach to Enhanced Sampling, M Invernizzi and PM Piaggi and M Parrinello, PHYSICAL REVIEW X, 10, 041034 (2020). (DOI: 10.1103/PhysRevX.10.041034) (abstract)
Understanding the effects of intercalated molecules on structural superlubric contacts, Y Cheng and M Ma, PHYSICAL REVIEW MATERIALS, 4, 113606 (2020). (DOI: 10.1103/PhysRevMaterials.4.113606) (abstract)
Spatiotemporal Formation and Growth Kinetics of Polyelectrolyte Complex Micelles with Millisecond Resolution, H Wu and JM Ting and BY Yu and NE Jackson and SQ Meng and JJ de Pablo and MV Tirrell, ACS MACRO LETTERS, 9, 1674-1680 (2020). (DOI: 10.1021/acsmacrolett.0c00543) (abstract)
Modulating Microphase Separation of Lamellae-Forming Diblock Copolymers via Ionic Junctions, W Li and JMY Carrillo and BG Sumpter and R Kumar, ACS MACRO LETTERS, 9, 1667-1673 (2020). (DOI: 10.1021/acsmacrolett.0c00592) (abstract)
Molecular Dynamics Study of Bubble Nucleation on an Ideally Smooth Substrate, YJ Chen and XJ Chen and B Yu and Y Zou and WQ Tao, LANGMUIR, 36, 13725-13734 (2020). (DOI: 10.1021/acs.langmuir.0c02832) (abstract)
Failure and Recovery of Droplet Nucleation and Growth on Damaged Nanostructures: A Molecular Dynamics Study, GH Tang and D Niu and L Guo and JL Xu, LANGMUIR, 36, 13716-13724 (2020). (DOI: 10.1021/acs.langmuir.0c02809) (abstract)
Ion-Specific Adsorption on Bare Gold (Au) Nanoparticles in Aqueous Solutions: Double-Layer Structure and Surface Potentials, ZJ Li and VG Ruiz and M Kanduc and J Dzubiella, LANGMUIR, 36, 13457-13468 (2020). (DOI: 10.1021/acs.langmuir.0c02097) (abstract)
Analysis of Chemical Reaction Process after Pentaerythritol Tetranitrate Hot Spot Ignition, YP Zhang and QK Li and YH He, ACS OMEGA, 5, 28984-28991 (2020). (DOI: 10.1021/acsomega.0c03133) (abstract)
Coalbed methane diffusion and water blocking effects investigated by mesoscale all-atom molecular dynamic simulations, QZ Zhu and L Lin and Z Liu and YX Luo and HM Fan and W Guo and C Zhang and SS Wang and WJ Luo, RSC ADVANCES, 10, 41747-41754 (2020). (DOI: 10.1039/d0ra07967g) (abstract)
Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data, KJ Harmon and K Letchworth-Weaver and AP Gaiduk and F Giberti and F Gygi and MKY Chan and P Fenter and G Galli, PHYSICAL REVIEW MATERIALS, 4, 113805 (2020). (DOI: 10.1103/PhysRevMaterials.4.113805) (abstract)
Molecular dynamics computations of brine-CO2/CH4-shale contact angles: Implications for CO2 sequestration and enhanced gas recovery, XR Yu and J Li and ZX Chen and KL Wu and LY Zhang and G Hui and M Yang, FUEL, 280, 118590 (2020). (DOI: 10.1016/j.fuel.2020.118590) (abstract)
The evolution of configuration and final state of graphene on rough iron surface, X He and QS Bai and RQ Shen and FH Zhang and YB Guo, APPLIED SURFACE SCIENCE, 530, 147084 (2020). (DOI: 10.1016/j.apsusc.2020.147084) (abstract)
Prediction of thermodynamic properties of organic mixtures: Combining molecular simulations with classical thermodynamics, A Ravichandran and H Tun and R Khare and CC Chen, FLUID PHASE EQUILIBRIA, 523, 112759 (2020). (DOI: 10.1016/j.fluid.2020.112759) (abstract)
Monitoring micro-structural evolution during aluminum sintering and understanding the sintering mechanism of aluminum nanoparticles: A molecular dynamics study, J Jiang and PW Chen and WF Sun, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 57, 92-100 (2020). (DOI: 10.1016/j.jmst.2020.03.068) (abstract)
Probing deformation mechanisms of gradient nanostructured CrCoNi medium entropy alloy, J Li and L Li and C Jiang and QH Fang and F Liu and Y Liu and PK Liaw, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 57, 85-91 (2020). (DOI: 10.1016/j.jmst.2020.03.064) (abstract)
A delayed yielding transition in mechanically annealed binary glasses at finite temperature, NV Priezjev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 548, 120324 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120324) (abstract)
Structural and energetic properties of P3HT and PCBM layers on the Ag (111) surface, C Trapalis and E Lidorikis and DG Papageorgiou, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1190, 112997 (2020). (DOI: 10.1016/j.comptc.2020.112997) (abstract)
Mechanical properties of helically twisted carbyne fibers, YS Zhao and QT Luo and JY Wu and C Sui and LY Tong and XD He and C Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 186, 105823 (2020). (DOI: 10.1016/j.ijmecsci.2020.105823) (abstract)
Conformationally tuned antibacterial oligomers target the peptidoglycan of Gram-positive bacteria, AJ Christofferson and A Elbourne and S Cheeseman and Y Shi and M Rolland and D Cozzolino and J Chapman and CF McConville and RJ Crawford and PY Wang and NP Truong and A Anastasaki and VK Truong, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 580, 850-862 (2020). (DOI: 10.1016/j.jcis.2020.07.090) (abstract)
A molecular dynamics investigation into deformation mechanism of nanotwinned Cu/high entropy alloy FeCoCrNi nanolaminates, H Feng and SY Cui and HT Chen and XH Song and QH Fang and J Li and B Liu and F Liu, SURFACE & COATINGS TECHNOLOGY, 401, 126325 (2020). (DOI: 10.1016/j.surfcoat.2020.126325) (abstract)
Molecular simulation of double layer expansion mechanism during low- salinity waterflooding, M Mehana and M Fahes and QJ Kang and H Viswanathan, JOURNAL OF MOLECULAR LIQUIDS, 318, 114079 (2020). (DOI: 10.1016/j.molliq.2020.114079) (abstract)
Interfacial phenomena during Fenton reaction on starch stabilized magnetite nanoparticles: Molecular dynamics and experimental investigations, J Kuntail and S Pal and I Sinha, JOURNAL OF MOLECULAR LIQUIDS, 318, 114037 (2020). (DOI: 10.1016/j.molliq.2020.114037) (abstract)
Prediction of the interaction between HIV viruses and Human Serum Albumin (HSA) molecules using an equilibrium dynamics simulation program for application in bio medical science, A Karimipour and A Karimipour and NA Jolfaei and M Hekmatifar and D Toghraie and R Sabetvand and S Rostami, JOURNAL OF MOLECULAR LIQUIDS, 318, 113989 (2020). (DOI: 10.1016/j.molliq.2020.113989) (abstract)
The study of asphaltene desorption from the iron surface with molecular dynamics method, M Hekmatifar and D Toghraie and A Khosravi and F Saberi and F Soltani and R Sabetvand and AS Goldanlou, JOURNAL OF MOLECULAR LIQUIDS, 318, 114325 (2020). (DOI: 10.1016/j.molliq.2020.114325) (abstract)
Investigation of iron carbide (Fe3C) corrosion in water and acidic solution using ReaxFF molecular dynamics, N Farzi and MH Hydarifard and ME Izadi and H Sabzyan, JOURNAL OF MOLECULAR LIQUIDS, 318, 114006 (2020). (DOI: 10.1016/j.molliq.2020.114006) (abstract)
Investigation of additives nanoparticles and sphere barriers effects on the fluid flow inside a nanochannel impressed by an extrinsic electric field: A molecular dynamics simulation, A Asgari and Q Nguyen and A Karimipour and QV Bach and M Hekmatifar and R Sabetvand, JOURNAL OF MOLECULAR LIQUIDS, 318, 114023 (2020). (DOI: 10.1016/j.molliq.2020.114023) (abstract)
Elastomeric high-kappa composites of low dielectric loss tangent: Experiment and simulation, Y Ko and H Yoon and S Kwon and H Lee and M Park and I Jeon and JA Lim and S Chung and SS Lee and BJ Sung and JH Kim and H Kim, COMPOSITES PART B-ENGINEERING, 201, 108337 (2020). (DOI: 10.1016/j.compositesb.2020.108337) (abstract)
Geometry and molecular arrangement of phosphatidylcholine- montmorillonite bioclays via classical molecular dynamics simulation, P Grancic and D Tunega, APPLIED CLAY SCIENCE, 198, 105815 (2020). (DOI: 10.1016/j.clay.2020.105815) (abstract)
Atomistic simulations to study point defect dynamics in bi-crystalline niobium, D Singh and P Sharma and A Parashar, MATERIALS CHEMISTRY AND PHYSICS, 255, 123628 (2020). (DOI: 10.1016/j.matchemphys.2020.123628) (abstract)
Forced oscillation dynamics of surface nanobubbles, D Dockar and L Gibelli and MK Borg, JOURNAL OF CHEMICAL PHYSICS, 153, 184705 (2020). (DOI: 10.1063/5.0028437) (abstract)
Densification of single-walled carbon nanotube films: Mesoscopic distinct element method simulations and experimental validation, G Drozdov and I Ostanin and H Xu and YZ Wang and T Dumitrica and A Grebenko and AP Tsapenko and Y Gladush and G Ermolaev and VS Volkov and S Eibl and U Rude and AG Nasibulin, JOURNAL OF APPLIED PHYSICS, 128, 184701 (2020). (DOI: 10.1063/5.0025505) (abstract)
Conformation and dynamics of ring polymers under symmetric thin film confinement, TR Zhang and KI Winey and RA Riggleman, JOURNAL OF CHEMICAL PHYSICS, 153, 184905 (2020). (DOI: 10.1063/5.0024729) (abstract)
Magnetic viscoelastic behavior in a colloidal ferrofluid, R Peredo- Ortiz and M Hernandez-Contreras and R Hernandez-Gomez, JOURNAL OF CHEMICAL PHYSICS, 153, 184903 (2020). (DOI: 10.1063/5.0021186) (abstract)
Does the Sastry transition control cavitation in simple liquids?, CM Gish and K Nan and RS Hoy, JOURNAL OF CHEMICAL PHYSICS, 153, 184504 (2020). (DOI: 10.1063/5.0023236) (abstract)
Dynamics of a driven confined polyelectrolyte solution, D Bagchi and MO de la Cruz, JOURNAL OF CHEMICAL PHYSICS, 153, 184904 (2020). (DOI: 10.1063/5.0027049) (abstract)
A molecular dynamics study on the chemical reaction of Ni/Al reactive intermetallics, JR Feng and R Liu and FY Gao and Q Zhou and RJ Yang and HF Wang and PW Chen, JOURNAL OF APPLIED PHYSICS, 128, 185901 (2020). (DOI: 10.1063/5.0023588) (abstract)
Strain effects in core-shell PtCo nanoparticles: a comparison of experimental observations and computational modelling, T Ellaby and A Varambhia and XN Luo and L Briquet and M Sarwar and D Ozkaya and D Thompsett and PD Nellist and CK Skylaris, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 24784-24795 (2020). (DOI: 10.1039/d0cp04318d) (abstract)
Water flow inside various geometric nano-confinement channels, XJ Xu and YY Zhao and JC Wang and N Zhang and CL Wang and JC Zhang and N Wei, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 24633-24639 (2020). (DOI: 10.1039/d0cp04491a) (abstract)
Extension of transferable coarse-grained models to dicationic ionic liquids, M Moosavi and ZO Memar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 24431-24445 (2020). (DOI: 10.1039/d0cp03709e) (abstract)
Nanoscale thin-film flows with thermal fluctuations and slip, YX Zhang and JE Sprittles and DA Lockerby, PHYSICAL REVIEW E, 102, 053105 (2020). (DOI: 10.1103/PhysRevE.102.053105) (abstract)
Embracing the Chaos: Alloying Adds Stochasticity to Twin Embryo Growth, Y Hu and V Turlo and IJ Beyerlein and S Mahajan and EJ Lavernia and JM Schoenung and TJ Rupert, PHYSICAL REVIEW LETTERS, 125, 205503 (2020). (DOI: 10.1103/PhysRevLett.125.205503) (abstract)
Chiral Polyurea from Tartaric Acid Derived and Lysine Backbone: A Synthetic and Computational Study, GC Unay and E Yildirim and A Akdag, CHEMISTRYSELECT, 5, 13358-13369 (2020). (DOI: 10.1002/slct.202003534) (abstract)
Constrained minimal-interface structures in polycrystalline copper with extremely fine grains, XY Li and ZH Jin and X Zhou and K Lu, SCIENCE, 370, 831-+ (2020). (DOI: 10.1126/science.abe1267) (abstract)
Effect of Annealing on Structure and Diffusion in Hydrated Nafion Membranes, AV Lyulin and S Sengupta and A Varughese and P Komarov and A Venkatnathan, ACS APPLIED POLYMER MATERIALS, 2, 5058-5066 (2020). (DOI: 10.1021/acsapm.0c00875) (abstract)
The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design, K Choudhary and KF Garrity and ACE Reid and B DeCost and AJ Biacchi and AHR Walker and Z Trautt and J Hattrick-Simpers and AG Kusne and A Centrone and A Davydov and J Jiang and R Pachter and G Cheon and E Reed and A Agrawal and XF Qian and V Sharma and HL Zhuang and SV Kalinin and BG Sumpter and G Pilania and P Acar and S Mandal and K Haule and D Vanderbilt and K Rabe and F Tavazza, NPJ COMPUTATIONAL MATERIALS, 6, 173 (2020). (DOI: 10.1038/s41524-020-00440-1) (abstract)
Topologically derived dislocation theory for twist and stretch moire superlattices in bilayer graphene, E Annevelink and HT Johnson and E Ertekin, PHYSICAL REVIEW B, 102, 184107 (2020). (DOI: 10.1103/PhysRevB.102.184107) (abstract)
Modified clustering algorithm for molecular simulation, FC de Oliveira and S Khani and JM Maia and FW Tavares, MOLECULAR SIMULATION, 46, 1453-1466 (2020). (DOI: 10.1080/08927022.2020.1839661) (abstract)
Salt Effects on the Structure and Dynamics of Interfacial Water on Calcite Probed by Equilibrium Molecular Dynamics Simulations, A Ali and TTB Le and A Striolo and DR Cole, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 24822-24836 (2020). (DOI: 10.1021/acs.jpcc.0c07621) (abstract)
Characterizing the Tensile Strength of Metastable Grain Boundaries in Silicon Carbide Using Machine Learning, DMD Zapiain and M Guziewski and SP Coleman and R Dingreville, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 24809-24821 (2020). (DOI: 10.1021/acs.jpcc.0c07590) (abstract)
Graphene origami structures with superflexibility and highly tunable auxeticity, DT Ho and SY Kim and U Schwingenschlogl, PHYSICAL REVIEW B, 102, 174106 (2020). (DOI: 10.1103/PhysRevB.102.174106) (abstract)
Symmetry-breaking bifurcations and hysteresis in compressible Taylor- Couette flow of a dense gas: a molecular dynamics study, N Gopan and M Alam, JOURNAL OF FLUID MECHANICS, 902, A18 (2020). (DOI: 10.1017/jfm.2020.534) (abstract)
Preventing cement-based materials failure by embedding Fe2O3 nanoparticles, M Laanaiya and A Zaoui, CONSTRUCTION AND BUILDING MATERIALS, 260, 120466 (2020). (DOI: 10.1016/j.conbuildmat.2020.120466) (abstract)
A combined simulation and experiment study on polyisoprene rubber composites, BG Xie and H Wang and RL Lu and H Wang and R Xia and P Chen and JS Qian, COMPOSITES SCIENCE AND TECHNOLOGY, 200, 108398 (2020). (DOI: 10.1016/j.compscitech.2020.108398) (abstract)
Strategies for simultaneous strengthening and toughening via nanoscopic intracrystalline defects in a biogenic ceramic, ZF Deng and HS Chen and T Yang and Z Jia and JC Weaver and PD Shevchenko and F De Carlo and R Mirzaeifar and L Li, NATURE COMMUNICATIONS, 11, 5678 (2020). (DOI: 10.1038/s41467-020-19416-2) (abstract)
How Does Monomer Structure Affect the Interfacial Dynamics of Supported Ultrathin Polymer Films?, AN Storey and WG Zhang and JF Douglas and FW Starr, MACROMOLECULES, 53, 9654-9664 (2020). (DOI: 10.1021/acs.macromol.0c01413) (abstract)
Onsager Transport Coefficients and Transference Numbers in Polyelectrolyte Solutions and Polymerized Ionic Liquids, KD Fong and J Self and BD McCloskey and KA Persson, MACROMOLECULES, 53, 9503-9512 (2020). (DOI: 10.1021/acs.macromol.0c02001) (abstract)
Degradation of Block Copolymer Films Confined in Elastic Media: Molecular Dynamics Simulations, R Sayko and ZL Wang and HY Liang and ML Becker and AV Dobrynin, MACROMOLECULES, 53, 9460-9469 (2020). (DOI: 10.1021/acs.macromol.0c01795) (abstract)
Design of Polymer Blend Electrolytes through a Machine Learning Approach, BK Wheatle and EF Fuentes and NA Lynd and V Ganesan, MACROMOLECULES, 53, 9449-9459 (2020). (DOI: 10.1021/acs.macromol.0c01547) (abstract)
Energy Renormalization for Coarse-Graining a Biomimetic Copolymer, Poly(catechol-styrene), M Dunbar and S Keten, MACROMOLECULES, 53, 9397-9405 (2020). (DOI: 10.1021/acs.macromol.0c01217) (abstract)
Universality in Spatio-Temporal High-Mobility Domains Across the Glass Transition from Bulk Polymers to Single Chains, L Alzate-Vargas and N Onofrio and A Strachan, MACROMOLECULES, 53, 9375-9385 (2020). (DOI: 10.1021/acs.macromol.0c00853) (abstract)
Optimization of a New Reactive Force Field for Silver-Based Materials, C Dulong and B Madebene and S Monti and J Richardi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 7089-7099 (2020). (DOI: 10.1021/acs.jctc.0c00480) (abstract)
Reduced methane recovery at high pressure due to methane trapping in shale nanopores, CW Neil and M Mehana and RP Hjelm and ME Hawley and EB Watkins and YM Mao and H Viswanathan and QJ Kang and HW Xu, COMMUNICATIONS EARTH & ENVIRONMENT, 1, 49 (2020). (DOI: 10.1038/s43247-020-00047-w) (abstract)
Polymer-Clay Nanocomposite Solid-State Electrolyte with Selective Cation Transport Boosting and Retarded Lithium Dendrite Formation, YM Jeon and S Kim and M Lee and WB Lee and JH Park, ADVANCED ENERGY MATERIALS, 2003114 (2020). (DOI: 10.1002/aenm.202003114) (abstract)
Machine learning potentials for multicomponent systems: The Ti-Al binary system, A Seko, PHYSICAL REVIEW B, 102, 174104 (2020). (DOI: 10.1103/PhysRevB.102.174104) (abstract)
Shuffling mode competition leads to directionally anisotropic mobility of faceted Sigma 11 boundaries in fcc metals, MJ McCarthy and TJ Rupert, PHYSICAL REVIEW MATERIALS, 4, 113402 (2020). (DOI: 10.1103/PhysRevMaterials.4.113402) (abstract)
Chemical bonding in metallic glasses from machine learning and crystal orbital Hamilton population, AR Ferreira, PHYSICAL REVIEW MATERIALS, 4, 113603 (2020). (DOI: 10.1103/PhysRevMaterials.4.113603) (abstract)
Embedded atom method potential for hydrogen on palladium surfaces, RA Ciufo and G Henkelman, JOURNAL OF MOLECULAR MODELING, 26, 336 (2020). (DOI: 10.1007/s00894-020-04588-x) (abstract)
Oxygen depletion in FLASH ultra-high-dose-rate radiotherapy: A molecular dynamics simulation, R Abolfath and D Grosshans and R Mohan, MEDICAL PHYSICS, 47, 6551-6561 (2020). (DOI: 10.1002/mp.14548) (abstract)
Size dependent influence of contact line pinning on wetting of nano- textured/patterned silica surfaces, HG Ozcelik and E Satiroglu and M Barisik, NANOSCALE, 12, 21376-21391 (2020). (DOI: 10.1039/d0nr05392a) (abstract)
Charging-driven coarsening and melting of a colloidal nanoparticle monolayer at an ionic liquid-vacuum interface, CG Bischak and JG Raybin and JW Kruppe and NS Ginsberg, SOFT MATTER, 16, 9578-9589 (2020). (DOI: 10.1039/d0sm01395a) (abstract)
Aging of living polymer networks: a model with patchy particles, S Iubini and M Baiesi and E Orlandini, SOFT MATTER, 16, 9543-9552 (2020). (DOI: 10.1039/d0sm01391a) (abstract)
Temperature gradient-driven motion and assembly of two-dimensional (2D) materials on the liquid surface: a theoretical framework and molecular dynamics simulation, YS Wen and QC Liu and YS Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 24097-24108 (2020). (DOI: 10.1039/d0cp03834b) (abstract)
Dynamics of confined water and its interplay with alkali cations in sodium aluminosilicate hydrate gel: insights from reactive force field molecular dynamics, GA Lyngdoh and R Kumar and NMA Krishnan and S Das, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 23707-23724 (2020). (DOI: 10.1039/d0cp04646a) (abstract)
Molecular dynamics simulation of CO2-switchable surfactant regulated reversible emulsification/demulsification processes of a dodecane-saline system, LH Zhang and XC Lu and XD Liu and Q Li and YX Cheng and QF Hou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 23574-23585 (2020). (DOI: 10.1039/d0cp03904g) (abstract)
Shape control of soft patchy nanoparticles under confinement, IEV Rosales and L Rovigatti and E Bianchi and CN Likos and E Locatelli, NANOSCALE, 12, 21188-21197 (2020). (DOI: 10.1039/d0nr05058j) (abstract)
Enhanced nanoparticle rejection in aligned boron nitride nanotube membranes, S Casanova and S Mistry and S Mazinani and MK Borg and YMJ Chew and D Mattia, NANOSCALE, 12, 21138-21145 (2020). (DOI: 10.1039/d0nr04058d) (abstract)
Computationally efficient approach for the identification of ice- binding surfaces and how they bind ice, PM Naullage and AK Metya and V Molinero, JOURNAL OF CHEMICAL PHYSICS, 153, 174106 (2020). (DOI: 10.1063/5.0021631) (abstract)
Mechanical properties of graphene-CNT van der Waals heterostructures: a molecular dynamics study, V Menon and A Buldum, NANOTECHNOLOGY, 31, 455707 (2020). (DOI: 10.1088/1361-6528/abaa4e) (abstract)
Memory effects in fluctuating dynamic density-functional theory: theory and simulations, A Russo and MA Duran-Olivencia and P Yatsyshin and S Kalliadasis, JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 53, 445007 (2020). (DOI: 10.1088/1751-8121/ab9e8d) (abstract)
Dynamic Observation of Dendritic Quasicrystal Growth upon Laser-Induced Solid-State Transformation, IS Han and JT McKeown and L Tang and CZ Wang and H Parsamehr and ZC Xi and YR Lu and MJ Kramer and AJ Shahani, PHYSICAL REVIEW LETTERS, 125, 195503 (2020). (DOI: 10.1103/PhysRevLett.125.195503) (abstract)
A molecular dynamics study on the mechanical properties of Fe-Ni alloy nanowires and their temperature dependence, JX Chen and PT Li and EE Lin, RSC ADVANCES, 10, 40084-40091 (2020). (DOI: 10.1039/d0ra07831j) (abstract)
Strengthening mechanisms of graphene in copper matrix nanocomposites: A molecular dynamics study, YH Zhang and Q An and JJ Li and BB Lu and WW Wu and R Xia, JOURNAL OF MOLECULAR MODELING, 26, 335 (2020). (DOI: 10.1007/s00894-020-04595-y) (abstract)
Modified single-wall carbon nanotube for reducing fouling in perfluorinated membrane-based reverse electrodialysis, SA Shah and SY Choi and S Cho and M Shahbabaei and R Singh and D Kim, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 30703-30719 (2020). (DOI: 10.1016/j.ijhydene.2020.08.111) (abstract)
Mechanical Properties of Glassy Nanopillars: A Comparative, Computational Study of Size Effects in Nanoglasses and Homogeneous Bulk Glasses, O Adjaoud and K Albe, FRONTIERS IN MATERIALS, 7, 544660 (2020). (DOI: 10.3389/fmats.2020.544660) (abstract)
Computational study of the formation of aluminum-graphene nanocrystallites, AY Galashev and OR Rakhmanova, PHYSICS LETTERS A, 384, 126790 (2020). (DOI: 10.1016/j.physleta.2020.126790) (abstract)
Wettability behavior of nanodroplets on copper surfaces with hierarchical nanostructures, MY Zhang and LJ Ma and Q Wang and P Hao and X Zheng, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 604, 125291 (2020). (DOI: 10.1016/j.colsurfa.2020.125291) (abstract)
Simulating transient heat transfer in graphene at finite Knudsen number via the Boltzmann transport equation and molecular dynamics, JG Christenson and MP Kroonblawd and RA Austin and LE Fried and RJ Phillips, PHYSICAL REVIEW B, 102, 205406 (2020). (DOI: 10.1103/PhysRevB.102.205406) (abstract)
Crystallographic orientation effect on cutting-based single atomic layer removal, WK Xie and FZ Fang, FRONTIERS OF MECHANICAL ENGINEERING, 15, 631-644 (2020). (DOI: 10.1007/s11465-020-0599-x) (abstract)
Structure of disordered TiO2 phases from ab initio based deep neural network simulations, MFC Andrade and A Selloni, PHYSICAL REVIEW MATERIALS, 4, 113803 (2020). (DOI: 10.1103/PhysRevMaterials.4.113803) (abstract)
Vibrational Spectra of the OH Radical in Water: Ab Initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals, C Apostolidou, ADVANCED THEORY AND SIMULATIONS, 3, 2000174 (2020). (DOI: 10.1002/adts.202000174) (abstract)
Bathochromic Shift in the UV-Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations, FC Bononi and ZK Chen and D Rocca and O Andreussi and T Hullar and C Anastasio and D Donadio, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 9288-9298 (2020). (DOI: 10.1021/acs.jpca.0c07038) (abstract)
Unsupervised Learning-Based Multiscale Model of Thermochemistry in 1,3,5-Trinitro-1,3,5-triazinane (RDX), MN Sakano and A Hamed and EM Kober and N Grilli and BW Hamilton and MM Islam and M Koslowski and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 9141-9155 (2020). (DOI: 10.1021/acs.jpca.0c07320) (abstract)
Core-Satellite Gold Nanoparticle Complexes Grown by Inert Gas-Phase Condensation, JL Zhao and A Mayoral and L Martinez and MP Johansson and F Djurabekova and Y Huttel, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 24441-24450 (2020). (DOI: 10.1021/acs.jpcc.0c07346) (abstract)
Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations, C Andreani and G Romanelli and A Parmentier and R Senesi and AI Kolesnikov and HY Ko and MFC Andrade and R Car, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 9461-9467 (2020). (DOI: 10.1021/acs.jpclett.0c02547) (abstract)
Anomalous versus Normal Room-Temperature Diffusion of Metal Adatoms on Graphene, V Gervilla and M Zarshenas and DG Sangiovanni and K Sarakinos, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 8930-8936 (2020). (DOI: 10.1021/acs.jpclett.0c02375) (abstract)
Tailoring a Three-Phase Microenvironment for High-Performance Oxygen Reduction Reaction in Proton Exchange Membrane Fuel Cells, ZP Zhao and MD Hossain and CC Xu and ZJ Lu and YS Liu and SH Hsieh and I Lee and WP Gao and J Yang and BV Merinov and W Xue and ZY Liu and JX Zhou and ZT Luo and XQ Pan and F Zaera and JH Guo and XF Duan and WA Goddard and Y Huang, MATTER, 3, 1774-1790 (2020). (DOI: 10.1016/j.matt.2020.09.025) (abstract)
Heat current anticorrelation effects leading to thermal conductivity reduction in nanoporous Si, LD Oliveira and SA Hosseini and A Greaney and N Neophytou, PHYSICAL REVIEW B, 102, 205405 (2020). (DOI: 10.1103/PhysRevB.102.205405) (abstract)
Electro-strengthening of the additively manufactured Ti-6Al-4V alloy, D Waryoba and Z Islam and T Reutzel and A Haque, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 798, 140062 (2020). (DOI: 10.1016/j.msea.2020.140062) (abstract)
Effect of hydrogen on vacancy diffusion, SE Restrepo and H Lambert and AT Paxton, PHYSICAL REVIEW MATERIALS, 4, 113601 (2020). (DOI: 10.1103/PhysRevMaterials.4.113601) (abstract)
Statistics of dislocation avalanches in FCC and BCC metals: dislocation mechanisms and mean swept distances across microsample sizes and temperatures, J Alcala and J Ocenasek and J Varillas and JA El-Awady and JM Wheeler and J Michler, SCIENTIFIC REPORTS, 10, 19024 (2020). (DOI: 10.1038/s41598-020-75934-5) (abstract)
Coarse-grained modelling of DNA plectoneme pinning in the presence of base-pair mismatches, PR Desai and S Brahmachari and JF Marko and S Das and KC Neuman, NUCLEIC ACIDS RESEARCH, 48, 10713-10725 (2020). (DOI: 10.1093/nar/gkaa836) (abstract)
High-Index Faceted RuCo Nanoscrews for Water Electrosplitting, T Zhu and J Huang and BL Huang and N Zhang and SH Liu and Q Yao and SC Haw and YC Chang and CW Pao and JM Chen and Q Shao and ZW Hu and YH Ma and XQ Huang, ADVANCED ENERGY MATERIALS, 2002860 (2020). (DOI: 10.1002/aenm.202002860) (abstract)
Expanded scaling relations for locomotion in sloped or cohesive granular beds, Q Zhang and S Townsend and K Kamrin, PHYSICAL REVIEW FLUIDS, 5, 114301 (2020). (DOI: 10.1103/PhysRevFluids.5.114301) (abstract)
Confinement effects on the mechanical heterogeneity of polymer fiber glasses, T Kwon and BJ Sung, PHYSICAL REVIEW E, 102, 052501 (2020). (DOI: 10.1103/PhysRevE.102.052501) (abstract)
Do Internal and External Surfaces of Metal-Organic Frameworks Have the Same Hydrophobicity? Insights from Molecular Simulations, A von Wedelstedt and HY Chen and G Kalies and RQ Snurr, LANGMUIR, 36, 13070-13078 (2020). (DOI: 10.1021/acs.langmuir.0c02527) (abstract)
Data-Driven Polymer Model for Mechanistic Exploration of Diploid Genome Organization, YF Qi and A Reyes and SE Johnstone and MJ Aryee and BE Bernstein and B Zhang, BIOPHYSICAL JOURNAL, 119, 1905-1916 (2020). (DOI: 10.1016/j.bpj.2020.09.009) (abstract)
Modeling Fibrillogenesis of Collagen-Mimetic Molecules, AE Hafner and NG Gyori and CA Bench and LK Davis and A Saric, BIOPHYSICAL JOURNAL, 119, 1791-1799 (2020). (DOI: 10.1016/j.bpj.2020.09.013) (abstract)
Prediction of the relaxation modulus of a fluoroelastomer using molecular dynamics simulation, E Tamir and S Srebnik and A Sidess, CHEMICAL ENGINEERING SCIENCE, 225, 115786 (2020). (DOI: 10.1016/j.ces.2020.115786) (abstract)
Machine learning driven simulated deposition of carbon films: From low- density to diamondlike amorphous carbon, MA Caro and G Csanyi and T Laurila and VL Deringer, PHYSICAL REVIEW B, 102, 174201 (2020). (DOI: 10.1103/PhysRevB.102.174201) (abstract)
Closing the gap between theory and experiment for lithium manganese oxide spinels using a high-dimensional neural network potential, M Eckhoff and F Schonewald and M Risch and CA Volkert and PE Blochl and J Behler, PHYSICAL REVIEW B, 102, 174102 (2020). (DOI: 10.1103/PhysRevB.102.174102) (abstract)
Molecular Dynamics Simulations of Molten Magnesium Chloride Using Machine-Learning-Based Deep Potential, WS Liang and GM Lu and JG Yu, ADVANCED THEORY AND SIMULATIONS, 3, 2000180 (2020). (DOI: 10.1002/adts.202000180) (abstract)
Near-ideal strength and large compressive deformability of a nano-dual- phase glass-crystal alloy in sub-micron, G Wu and LG Sun and LL Zhu and C Liu and Q Wang and Y Bao and J Lu, SCRIPTA MATERIALIA, 188, 290-295 (2020). (DOI: 10.1016/j.scriptamat.2020.07.056) (abstract)
Ferroelasticity in MgSiO3 bridgmanite: Assessing the intrinsic structure and motion of ((1)over-bar10) twin walls with atomic-scale simulations, P Hirel and P Carrez and P Cordier, SCRIPTA MATERIALIA, 188, 102-106 (2020). (DOI: 10.1016/j.scriptamat.2020.07.016) (abstract)
Between supercritical liquids and gases - Reconciling dynamic and thermodynamic state transitions, DT Banuti and M Raju and M Ihme, JOURNAL OF SUPERCRITICAL FLUIDS, 165, 104895 (2020). (DOI: 10.1016/j.supflu.2020.104895) (abstract)
Investigations on 6FDA/BPDA-DAM polymer melt properties and CO2 adsorption using molecular dynamics simulations, PK Roy and K Kumar and FM Thakkar and AD Pathak and KG Ayappa and PK Maiti, JOURNAL OF MEMBRANE SCIENCE, 613, 118377 (2020). (DOI: 10.1016/j.memsci.2020.118377) (abstract)
Water and humic acid transport in graphene-derived membrane: Mechanisms and implications to functional membrane design, LL Qin and JE Tobiason and HO Huang, JOURNAL OF MEMBRANE SCIENCE, 613, 118441 (2020). (DOI: 10.1016/j.memsci.2020.118441) (abstract)
Anharmonicities in the temperature-dependent bending rigidity of BC3 monolayer, MS Mrudul and S Thomas and KM Ajith, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 146, 109574 (2020). (DOI: 10.1016/j.jpcs.2020.109574) (abstract)
Filamentary and interface switching of CMOS-compatible Ta2O5 memristor for non-volatile memory and synaptic devices, JH Ryu and F Hussain and C Mahata and M Ismail and Y Abbas and MH Kim and C Choi and BG Park and S Kim, APPLIED SURFACE SCIENCE, 529, 147167 (2020). (DOI: 10.1016/j.apsusc.2020.147167) (abstract)
Cooling rate dependence of Ni-catalyzed transformation of amorphous carbon into graphene in rapid thermal processing: An experimental and reactive molecular dynamics study, XW Li and HC Li and KR Lee and AY Wang, APPLIED SURFACE SCIENCE, 529, 147042 (2020). (DOI: 10.1016/j.apsusc.2020.147042) (abstract)
OpenFSI: A highly efficient and portable fluid-structure simulation package based on immersed-boundary method, HL Ye and ZQ Shen and WK Xian and T Zhang and S Tang and Y Li, COMPUTER PHYSICS COMMUNICATIONS, 256, 107463 (2020). (DOI: 10.1016/j.cpc.2020.107463) (abstract)
Insights into NinTim clusters adsorption and diffusion on B2-NiTi phase from atomistic simulations, L El Atouani and K Sbiaai and A Hasnaoui, SURFACE SCIENCE, 701, 121655 (2020). (DOI: 10.1016/j.susc.2020.121655) (abstract)
Insights into the mechanisms affecting water/oil interfacial tension as a function of salt types and concentrations, M Alhosani and D Asthagiri and M Puerto and WG Chapman, FLUID PHASE EQUILIBRIA, 522, 112771 (2020). (DOI: 10.1016/j.fluid.2020.112771) (abstract)
Atomic simulation of crystal orientation effect on coating surface generation mechanisms in cold spray, PY Zhao and Q Zhang and YB Guo and H Liu and ZQ Deng, COMPUTATIONAL MATERIALS SCIENCE, 184, 109859 (2020). (DOI: 10.1016/j.commatsci.2020.109859) (abstract)
Grain boundary structure search by using an evolutionary algorithm with effective mutation methods, CM Yang and MF Zhang and L Qi, COMPUTATIONAL MATERIALS SCIENCE, 184, 109812 (2020). (DOI: 10.1016/j.commatsci.2020.109812) (abstract)
The solid-liquid interface free energy of Al: A comparison between molecular dynamics calculations and experimental measurements, R Yan and SD Ma and WZ Sun and T Jing and HB Dong, COMPUTATIONAL MATERIALS SCIENCE, 184, 109910 (2020). (DOI: 10.1016/j.commatsci.2020.109910) (abstract)
{10-12} twin boundaries migration accompanied by void in magnesium, CL Xu and L Yuan and DB Shan and B Guo, COMPUTATIONAL MATERIALS SCIENCE, 184, 109857 (2020). (DOI: 10.1016/j.commatsci.2020.109857) (abstract)
Thermal conductivity of monolayer hexagonal boron nitride: From defective to amorphous, X Wu and Q Han, COMPUTATIONAL MATERIALS SCIENCE, 184, 109938 (2020). (DOI: 10.1016/j.commatsci.2020.109938) (abstract)
Nano-cutting mechanical properties and microstructure evolution mechanism of amorphous/single crystal alloy interface, PC Wang and JG Yu and QX Zhang, COMPUTATIONAL MATERIALS SCIENCE, 184, 109915 (2020). (DOI: 10.1016/j.commatsci.2020.109915) (abstract)
Molecular dynamics simulation and experimental investigation of structural transformation and graphitization in diamond during friction, CC Wang and X Song and XT Shen and FH Sun, COMPUTATIONAL MATERIALS SCIENCE, 184, 109862 (2020). (DOI: 10.1016/j.commatsci.2020.109862) (abstract)
Molecular dynamics simulation study of a polymer droplet transport over an array of spherical nanoparticles, A Thomas and NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 184, 109872 (2020). (DOI: 10.1016/j.commatsci.2020.109872) (abstract)
Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems, S Starikov and I Gordeev and Y Lysogorskiy and L Kolotova and S Makarov, COMPUTATIONAL MATERIALS SCIENCE, 184, 109891 (2020). (DOI: 10.1016/j.commatsci.2020.109891) (abstract)
On the nature of the structural transitions between anti-Mackay stacking, chiral stacking and their thermal stability in AgCu nanoalloys, M Settem and AK Kanjarla, COMPUTATIONAL MATERIALS SCIENCE, 184, 109822 (2020). (DOI: 10.1016/j.commatsci.2020.109822) (abstract)
Atomistic simulation of interfacial properties and damage mechanism in graphene nanoplatelet/epoxy composites, AA Sahraei and AH Mokarizadeh and M Foroutan and D George and D Rodrigue and M Baniassadi, COMPUTATIONAL MATERIALS SCIENCE, 184, 109888 (2020). (DOI: 10.1016/j.commatsci.2020.109888) (abstract)
Influence of rolling temperature on the structural evolution and residual stress generation of nanocrystalline Nickel during nano-rolling process, KV Reddy and S Pal, COMPUTATIONAL MATERIALS SCIENCE, 184, 109935 (2020). (DOI: 10.1016/j.commatsci.2020.109935) (abstract)
Tuning thermal resistance of SiC crystal/amorphous layered nanostructures via changing layer thickness, QF Liu and WS Yu and H Luo and X Ren and SP Shen, COMPUTATIONAL MATERIALS SCIENCE, 184, 109868 (2020). (DOI: 10.1016/j.commatsci.2020.109868) (abstract)
Effect of interatomic potentials on modeling the nanostructure of amorphous carbon by liquid quenching method, QK Liu and LQ Li and YR Jeng and GY Zhang and CJ Shuai and XH Zhu, COMPUTATIONAL MATERIALS SCIENCE, 184, 109939 (2020). (DOI: 10.1016/j.commatsci.2020.109939) (abstract)
Atomistic simulations of the face-centered-cubic-to-hexagonal-close- packed phase transformation in the equiatomic CoCrFeMnNi high entropy alloy under high compression, KT Hsieh and YY Lin and CH Lu and JR Yang and PK Liaw and CL Kuo, COMPUTATIONAL MATERIALS SCIENCE, 184, 109864 (2020). (DOI: 10.1016/j.commatsci.2020.109864) (abstract)
Migration energy barriers and diffusion anisotropy of point defects on tungsten surfaces, JN Hao and S JIn and GH Lu and HX Xu, COMPUTATIONAL MATERIALS SCIENCE, 184, 109893 (2020). (DOI: 10.1016/j.commatsci.2020.109893) (abstract)
Machine learning approach to automated analysis of atomic configuration of molecular dynamics simulation, T Fukuya and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 184, 109880 (2020). (DOI: 10.1016/j.commatsci.2020.109880) (abstract)
Reliability of molecular dynamics interatomic potentials for modeling of titanium in additive manufacturing processes, SA Etesami and M Laradji and E Asadi, COMPUTATIONAL MATERIALS SCIENCE, 184, 109883 (2020). (DOI: 10.1016/j.commatsci.2020.109883) (abstract)
Role of geometric shapes on the load transfer in graphene-PMMA nanocomposites, P Ding and JY Wu and J Zhang and JY Shao and WH Tang and GZ Hou and LY Zhang and XM Chen, COMPUTATIONAL MATERIALS SCIENCE, 184, 109863 (2020). (DOI: 10.1016/j.commatsci.2020.109863) (abstract)
Molecular dynamics study of the mechanical behaviour of ultrathin polymer-metal multilayers under extreme dynamic conditions, MAN Dewapriya and RE Miller, COMPUTATIONAL MATERIALS SCIENCE, 184, 109951 (2020). (DOI: 10.1016/j.commatsci.2020.109951) (abstract)
Shear transformation zones structure characterization in Cu50Zr50 metallic glasses under tensile test, N Amigo and F Urbina and F Valencia, COMPUTATIONAL MATERIALS SCIENCE, 184, 109941 (2020). (DOI: 10.1016/j.commatsci.2020.109941) (abstract)
The role of brine in gas adsorption and dissolution in kerogen nanopores for enhanced gas recovery and CO2 sequestration, J Zhou and ZH Jin and KH Luo, CHEMICAL ENGINEERING JOURNAL, 399, 125704 (2020). (DOI: 10.1016/j.cej.2020.125704) (abstract)
Visualizing oxidation of Cu nanoparticles at atomic resolution during the reverse water-gas shift reaction, M Hu and J He and RJ Guo and WJ Yuan and W Xi and J Luo and Y Ding, CATALYSIS COMMUNICATIONS, 146, 106129 (2020). (DOI: 10.1016/j.catcom.2020.106129) (abstract)
Grain size effect on the mechanical behaviors in nanocrystalline Cu-Ag alloy with grain boundary affect zone segregation, F Zhang and G Li and DS Zhu and JQ Zhou, MATERIALS LETTERS, 278, 128406 (2020). (DOI: 10.1016/j.matlet.2020.128406) (abstract)
Noise filtering in atomistic stress calculations for crystalline materials, M Shi and NC Admal and EB Tadmor, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 144, 104083 (2020). (DOI: 10.1016/j.jmps.2020.104083) (abstract)
Efficient adsorption of endocrine-disrupting pesticides from water with a reusable magnetic covalent organic framework, V Romero and SPS Fernandes and P Kovar and M Psenicka and YV Kolen'ko and LM Salonen and B Espina, MICROPOROUS AND MESOPOROUS MATERIALS, 307, 110523 (2020). (DOI: 10.1016/j.micromeso.2020.110523) (abstract)
Aluminium nanoparticle modelling coupled with molecular dynamic simulation method to compare the effect of annealing rates on diethyl ether coating and oxidation behaviours, RC Sun and PG Liu and H Qi and WC Wang and FW Lv and JP Liu, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 100, 107667 (2020). (DOI: 10.1016/j.jmgm.2020.107667) (abstract)
Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranes, R Brandolt and R Paupitz, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 100, 107664 (2020). (DOI: 10.1016/j.jmgm.2020.107664) (abstract)
In situ formation of rare-earth-doped nanoparticles in a silica matrix from Molecular Dynamics simulations, J Turlier and J Fourmont and X Bidault and W Blanc and S Chaussedent, CERAMICS INTERNATIONAL, 46, 26264-26272 (2020). (DOI: 10.1016/j.ceramint.2020.03.293) (abstract)
Chromium carbide micro-whiskers: Preparation and strengthening effects in extreme conditions with experiments and molecular dynamics simulations, MC Wang and ZJ Feng and CX Zhai and QJ Zhou and T Wei and JC Liu, JOURNAL OF SOLID STATE CHEMISTRY, 291, 121598 (2020). (DOI: 10.1016/j.jssc.2020.121598) (abstract)
Electronic stopping in molecular dynamics simulations of cascades in 3C-SiC, E Zarkadoula and G Samolyuk and YW Zhang and WJ Weber, JOURNAL OF NUCLEAR MATERIALS, 540, 152371 (2020). (DOI: 10.1016/j.jnucmat.2020.152371) (abstract)
A quantitative analysis of an in situ Xe ion implantation experiment on single crystal molybdenum via a molecular dynamics informed kinetic rate theory simulation, D Yun and J Rest and WH Zhang and X Xie and WB Liu and L Gu, JOURNAL OF NUCLEAR MATERIALS, 540, 152409 (2020). (DOI: 10.1016/j.jnucmat.2020.152409) (abstract)
Atomistic modeling of hardening in spinodally-decomposed Fe-Cr binary alloys, T Suzudo and H Takamizawa and Y Nishiyama and A Caro and T Toyama and Y Nagai, JOURNAL OF NUCLEAR MATERIALS, 540, 152306 (2020). (DOI: 10.1016/j.jnucmat.2020.152306) (abstract)
Thermal conductivity variation in uranium dioxide with gadolinia additions, MJ Qin and SC Middleburgh and MWD Cooper and MJD Rushton and M Puide and EY Kuo and RW Grimes and GR Lumpkin, JOURNAL OF NUCLEAR MATERIALS, 540, 152258 (2020). (DOI: 10.1016/j.jnucmat.2020.152258) (abstract)
Ionic and thermal conductivity of pure and doped ceria by molecular dynamics, S Grieshammer and L Momenzadeh and IV Belova and GE Murch, SOLID STATE IONICS, 355, 115424 (2020). (DOI: 10.1016/j.ssi.2020.115424) (abstract)
Nanoindentation of ZrH2 by molecular dynamics simulation, LY Shi and ML Fullarton and SR Phillpot, JOURNAL OF NUCLEAR MATERIALS, 540, 152391 (2020). (DOI: 10.1016/j.jnucmat.2020.152391) (abstract)
Experimentally guided MD simulation to enhance the shape memory behavior of polymer-based nanocomposites: Towards elaborating the underlying mechanism, M Amini and K Hasheminejad and A Montazeri, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 138, 106055 (2020). (DOI: 10.1016/j.compositesa.2020.106055) (abstract)
Edge effect on interlayer shear in multilayer two-dimensional material assemblies, ZZ He and YB Zhu and HA Wu, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 204, 128-137 (2020). (DOI: 10.1016/j.ijsolstr.2020.08.021) (abstract)
Engineered porous borophene with tunable anisotropic properties, S Arabha and AH Akbarzadeh and A Rajabpour, COMPOSITES PART B-ENGINEERING, 200, 108260 (2020). (DOI: 10.1016/j.compositesb.2020.108260) (abstract)
Graphdiyne family-tunable solution to shock resistance, K Xia and HF Zhan and XJ Zhang and ZY Li, MATERIALS RESEARCH EXPRESS, 7, 115602 (2020). (DOI: 10.1088/2053-1591/abc771) (abstract)
Mesomechanics of a three-dimensional spider web, I Su and MJ Buehler, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 144, 104096 (2020). (DOI: 10.1016/j.jmps.2020.104096) (abstract)
Atomistic calculations of the surface energy as a function of composition and temperature in gamma U-Zr to inform fuel performance modeling, B Beeler and A Casagranda and L Aagesen and YF Zhang and S Novascone, JOURNAL OF NUCLEAR MATERIALS, 540, 152271 (2020). (DOI: 10.1016/j.jnucmat.2020.152271) (abstract)
Interface kinetics of rapid solidification of binary alloys by atomistic simulations: Application to Ti-Ni alloys, S Kavousi and BR Novak and J Hoyt and D Moldovan, COMPUTATIONAL MATERIALS SCIENCE, 184, 109854 (2020). (DOI: 10.1016/j.commatsci.2020.109854) (abstract)
Supersonic voidions in 2D Morse lattice, IA Shepelev and SV Dmitriev and AA Kudreyko and MG Velarde and EA Korznikova, CHAOS SOLITONS & FRACTALS, 140, 110217 (2020). (DOI: 10.1016/j.chaos.2020.110217) (abstract)
A deep learning approach for determining the chiral indices of carbon nanotubes from high-resolution transmission electron microscopy images, GD Forster and A Castan and A Loiseau and J Nelayah and D Alloyeau and F Fossard and C Bichara and H Amara, CARBON, 169, 465-474 (2020). (DOI: 10.1016/j.carbon.2020.06.086) (abstract)
Selection and mechanical evaluation of gamma/gamma boundary in gamma- TiAl alloy, JH Zhang and CY Teng and ZC Meng and HS Xu and L Yang and DS Xu and R Yang, INTERMETALLICS, 126, 106946 (2020). (DOI: 10.1016/j.intermet.2020.106946) (abstract)
Structural mechanism of glass forming ability in Zr-based binary alloys, MF Li and CY Song and YF Wang and YS Cho and QS Zeng and JY Kim and BF Malomo and L Yang and DS Kim, INTERMETALLICS, 126, 106911 (2020). (DOI: 10.1016/j.intermet.2020.106911) (abstract)
Morphologies of spherical bidisperse polyelectrolyte brushes in the presence of trivalent counterions, Y Li and QH Hao and SY Xia and DX Yan and HG Tan, CHEMICAL PHYSICS, 539, 110941 (2020). (DOI: 10.1016/j.chemphys.2020.110941) (abstract)
Fullerene rotational dynamics generate disordered configurations that suppress thermal conductivity in superatomic crystals, Q Liang and M Bartnof and YL He and JA Malen and AJH McGaughey, NANOSCALE HORIZONS, 5, 1524-1529 (2020). (DOI: 10.1039/d0nh00358a) (abstract)
Atomic-scale structural evolution and welding deformations of laser welded joints in Ag nanowire connectors on homogeneous substrates, SY Luan and ST Yu and CQ Gui and SJ Zhou, JAPANESE JOURNAL OF APPLIED PHYSICS, 59, 115002 (2020). (DOI: 10.35848/1347-4065/abc02b) (abstract)
Gradient microstructure induced shear band constraint, delocalization, and delayed failure in CuZr nanoglasses, SY Yuan and PS Branicio, INTERNATIONAL JOURNAL OF PLASTICITY, 134, 102845 (2020). (DOI: 10.1016/j.ijplas.2020.102845) (abstract)
Slip of low-angle tilt grain boundary (110) in FCC metals at perpendicular shear, EV Fomin and AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 134, 102843 (2020). (DOI: 10.1016/j.ijplas.2020.102843) (abstract)
Selecting an Appropriate Shear Plate Configuration to Measure Elastic Wave Velocities, M Otsubo and C O'Sullivan and S Ackerley and D Parker, GEOTECHNICAL TESTING JOURNAL, 43, 1519-1540 (2020). (DOI: 10.1520/GTJ20180146) (abstract)
Coarse-grained molecular dynamics simulations study of the conformational properties of single polyelectrolyte diblock copolymers, M Samanta and S Chaudhury, BIOPHYSICAL CHEMISTRY, 266, 106437 (2020). (DOI: 10.1016/j.bpc.2020.106437) (abstract)
Interlayer friction and superlubricity in bilayer graphene and MoS2/MoSe2 van der Waals heterostructures, GL Ru and WH Qi and KW Tang and YR Wei and TW Xue, TRIBOLOGY INTERNATIONAL, 151, 106483 (2020). (DOI: 10.1016/j.triboint.2020.106483) (abstract)
Mechanisms of friction and wear reduction by h-BN nanosheet and spherical W nanoparticle additives to base oil: Experimental study and molecular dynamics simulation, AV Bondarev and A Fraile and T Polcar and DV Shtansky, TRIBOLOGY INTERNATIONAL, 151, 106493 (2020). (DOI: 10.1016/j.triboint.2020.106493) (abstract)
Development and application of interatomic potentials to study the stability and shear strength of Ti/TiN and Cu/TiN interfaces, AM Miraz and N Dhariwal and WJ Meng and BR Ramachandran and CD Wick, MATERIALS & DESIGN, 196, 109123 (2020). (DOI: 10.1016/j.matdes.2020.109123) (abstract)
Pore size effect on selective gas transport in shale nanopores, TA Ho and YF Wang, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 83, 103543 (2020). (DOI: 10.1016/j.jngse.2020.103543) (abstract)
Voltage-gated multilayer graphene nanochannel for K+/Na+ separation: A molecular dynamics study, K Gong and TM Fang and T Wan and YG Yan and W Li and J Zhang, JOURNAL OF MOLECULAR LIQUIDS, 317, 114025 (2020). (DOI: 10.1016/j.molliq.2020.114025) (abstract)
The study of atomic porosity effect on water/Fe nanofluid flow in a microchannel with a molecular dynamics method, A Arjmandfard and D Toghraie and B Mehmandoust and M Hashemian and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 317, 114291 (2020). (DOI: 10.1016/j.molliq.2020.114291) (abstract)
Energy stored in nanoscale water capillary bridges formed between chemically heterogeneous surfaces with circular patches*, BZ Tang and XJ Yu and SV Buldyrev and N Giovambattista and LM Xu, CHINESE PHYSICS B, 29, 114703 (2020). (DOI: 10.1088/1674-1056/abb664) (abstract)
Interfacial Thermal Conductance across Graphene/MoS2 van der Waals Heterostructures, S Wu and JF Wang and HQ Xie and ZX Guo, ENERGIES, 13, 5851 (2020). (DOI: 10.3390/en13215851) (abstract)
Extrapolation of thermal conductivity in non-equilibrium molecular dynamics simulations to bulk scale, K Talaat and MS El-Genk and B Cowen, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 118, 104880 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104880) (abstract)
Study the time evolution of nanofluid flow in a microchannel with various sizes of Fe nanoparticle using molecular dynamics simulation, A Arjmandfard and D Toghraie and B Mehmandoust and M Hashemian and A Karimipour, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 118, 104874 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104874) (abstract)
On the grain size dependence of shock responses in nanocrystalline sic ceramics at high strain rates, WH Li and EN Hahn and XH Yao and TC Germann and B Feng and XQ Zhang, ACTA MATERIALIA, 200, 632-651 (2020). (DOI: 10.1016/j.actamat.2020.09.044) (abstract)
Mechanical degradation due to vacancies produced by grain boundary corrosion of steel, D Yavas and T Phan and LM Xiong and KR Hebert and AF Bastawros, ACTA MATERIALIA, 200, 471-480 (2020). (DOI: 10.1016/j.actamat.2020.08.080) (abstract)
Wear-induced microstructural evolution of nanocrystalline aluminum and the role of zirconium dopants, YQ Shi and I Szlufarska, ACTA MATERIALIA, 200, 432-441 (2020). (DOI: 10.1016/j.actamat.2020.09.005) (abstract)
Influence of step structure on preferred orientation relationships of Ag deposited on Ni(111), D Chatain and S Singh and B Courtois and J Silvent and E Verzeroli and GS Rohrer and M De Graef and P Wynblatt, ACTA MATERIALIA, 200, 287-296 (2020). (DOI: 10.1016/j.actamat.2020.08.082) (abstract)
Heterogeneous solute segregation suppresses strain localization in nanocrystalline Ag-Ni alloys, ZL Pan and F Sansoz, ACTA MATERIALIA, 200, 91-100 (2020). (DOI: 10.1016/j.actamat.2020.08.074) (abstract)
PANNA: Properties from Artificial Neural Network Architectures, R Lot and F Pellegrini and Y Shaidu and E Kucukbenli, COMPUTER PHYSICS COMMUNICATIONS, 256, 107402 (2020). (DOI: 10.1016/j.cpc.2020.107402) (abstract)
LBsoft: A parallel open-source software for simulation of colloidal systems, F Bonaccorso and A Montessori and A Tiribocchi and G Amati and M Bernaschi and M Lauricella and S Succi, COMPUTER PHYSICS COMMUNICATIONS, 256, 107455 (2020). (DOI: 10.1016/j.cpc.2020.107455) (abstract)
FLAME: A library of atomistic modeling environments, M Amsler and S Rostami and H Tahmasbi and ER Khajehpasha and S Faraji and R Rasoulkhani and SA Ghasemi, COMPUTER PHYSICS COMMUNICATIONS, 256, 107415 (2020). (DOI: 10.1016/j.cpc.2020.107415) (abstract)
Solid solution softening in dislocation-starved Mg-Al alloys, MS Nitol and S Adibi and CD Barrett and JW Wilkerson, MECHANICS OF MATERIALS, 150, 103588 (2020). (DOI: 10.1016/j.mechmat.2020.103588) (abstract)
Atomistic investigation of hydrogen induced decohesion of Ni grain boundaries, JQ Li and C Lu and LQ Pei and C Zhang and R Wang, MECHANICS OF MATERIALS, 150, 103586 (2020). (DOI: 10.1016/j.mechmat.2020.103586) (abstract)
Effect of particle surface corrugation on colloidal interactions, T Kamarainen and BL Tardy and SJ Nikkhah and P Batys and M Sammalkorpi and OJ Rojas, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 579, 794-804 (2020). (DOI: 10.1016/j.jcis.2020.06.082) (abstract)
Brittle-fracture simulations of curved cleavage cracks in alpha-iron: A molecular dynamics study, T Suzudo and K Ebihara and T Tsuru, AIP ADVANCES, 10, 115209 (2020). (DOI: 10.1063/5.0026659) (abstract)
Performance of Cu-Ag Thin Films as Diffusion Barrier Layer, PH Sung and TC Chen, COATINGS, 10, 1087 (2020). (DOI: 10.3390/coatings10111087) (abstract)
Interaction Patterns for Staggered Assembly of Fibrils from Semiflexible Chains, A Jongeling and C Svaneborg and R de Vries, SYMMETRY-BASEL, 12, 1926 (2020). (DOI: 10.3390/sym12111926) (abstract)
Phase Behavior of Gradient Copolymer Melts with Different Gradient Strengths Revealed by Mesoscale Simulations, P Beranek and P Posocco and Z Posel, POLYMERS, 12, 2462 (2020). (DOI: 10.3390/polym12112462) (abstract)
Molecular Dynamics Study on the Impact of Cu Clusters at the BCC-Fe Grain Boundary on the Tensile Properties of Crystal, HC Zhang and XF Wang and HR Li and CQ Li and YG Li, METALS, 10, 1533 (2020). (DOI: 10.3390/met10111533) (abstract)
Crystallization of FCC and BCC Liquid Metals Studied by Molecular Dynamics Simulation, DV Louzguine-Luzgin and AI Bazlov, METALS, 10, 1532 (2020). (DOI: 10.3390/met10111532) (abstract)
Molecular Dynamics Simulation of Dislocation Plasticity Mechanism of Nanoscale Ductile Materials in the Cold Gas Dynamic Spray Process, ST Oyinbo and TC Jen, COATINGS, 10, 1079 (2020). (DOI: 10.3390/coatings10111079) (abstract)
Drop Your Thesis! 2018 results: 4.74 seconds of microgravity conditions to enable future cubesat landings on asteroids, F Gautier and E Sitepu and C Le Blay and G Kersey and JP Sanchez, ACTA ASTRONAUTICA, 176, 139-155 (2020). (DOI: 10.1016/j.actaastro.2020.06.003) (abstract)
Effects of Topological Constraints on Penetration Structures of Semi- Flexible Ring Polymers, FC Guo and K Li and JX Wu and LL He and LX Zhang, POLYMERS, 12, 2659 (2020). (DOI: 10.3390/polym12112659) (abstract)
Topological Disentanglement of Linear Polymers under Tension, M Caraglio and B Marcone and F Baldovin and E Orlandini and AL Stella, POLYMERS, 12, 2580 (2020). (DOI: 10.3390/polym12112580) (abstract)
Size-Dependent Mechanical Properties of Amorphous SiO2 Nanowires: A Molecular Dynamics Study, K Sun and J Chen and BJ Wu and LB Wang and L Fang, MATERIALS, 13, 5110 (2020). (DOI: 10.3390/ma13225110) (abstract)
Polymer Conformations, Entanglements and Dynamics in Ionic Nanocomposites: A Molecular Dynamics Study, A Moghimikheirabadi and C Mugemana and M Kroger and AV Karatrantos, POLYMERS, 12, 2591 (2020). (DOI: 10.3390/polym12112591) (abstract)
Development of Coarse-Grained Models for Poly(4-vinylphenol) and Poly(2-vinylpyridine): Polymer Chemistries with Hydrogen Bonding, U Kapoor and A Kulshreshtha and A Jayaraman, POLYMERS, 12, 2764 (2020). (DOI: 10.3390/polym12112764) (abstract)
Optical Diagnostics of Supercritical CO2 and CO2-Ethanol Mixture in the Widom Delta, E Mareev and T Semenov and A Lazarev and N Minaev and A Sviridov and F Potemkin and V Gordienko, MOLECULES, 25, 5424 (2020). (DOI: 10.3390/molecules25225424) (abstract)
Computer-Aided Design of Boron Nitride-Based Membranes with Armchair and Zigzag Nanopores for Efficient Water Desalination, AA Tsukanov and EV Shilko, MATERIALS, 13, 5256 (2020). (DOI: 10.3390/ma13225256) (abstract)
Investigation of Silicon Carbide Oxidation Mechanism Using ReaxFF Molecular Dynamics Simulation, T Park and C Park and J Jung and GJ Yun, JOURNAL OF SPACECRAFT AND ROCKETS, 57, 1328-1334 (2020). (DOI: 10.2514/1.A34669) (abstract)
Modeling Adsorption in Silica Pores via Minkowski Functionals and Molecular Electrostatic Moments, F Simeski and AMP Boelens and M Ihme, ENERGIES, 13, 5976 (2020). (DOI: 10.3390/en13225976) (abstract)
Understanding Nanoparticle Toxicity to Direct a Safe-by-Design Approach in Cancer Nanomedicine, JA Damasco and S Ravi and JD Perez and DE Hagaman and MP Melancon, NANOMATERIALS, 10, 2186 (2020). (DOI: 10.3390/nano10112186) (abstract)
Study and Design of High Strength and Low Heat Generation Polymer Composites by Molecular Dynamics Simulation, RR Zhang and B Wu and P Chen and JS Qian, POLYMER-KOREA, 44, 804-808 (2020). (DOI: 10.7317/pk.2020.44.6.804) (abstract)
Investigation of the Ionic Liquid Graphene Electric Double Layer in Supercapacitors Using Constant Potential Simulations, B Demir and DJ Searles, NANOMATERIALS, 10, 2181 (2020). (DOI: 10.3390/nano10112181) (abstract)
Molecular-replacement phasing using predicted protein structures from AWSEM-Suite, SK Jin and MD Miller and MC Chen and NP Schafer and XC Lin and X Chen and GN Phillips and PG Wolynes, IUCRJ, 7, 1168-1178 (2020). (DOI: 10.1107/S2052252520013494) (abstract)
Leveraging Extraction Testing to Predict Patient Exposure to Polymeric Medical Device Leachables Using Physics-based Models, P Turner and RM Elder and K Nahan and A Talley and S Shah and TV Duncan and EM Sussman and DM Saylor, TOXICOLOGICAL SCIENCES, 178, 201-211 (2020). (DOI: 10.1093/toxsci/kfaa140) (abstract)
Molecular Dynamics Simulation of Ultra-Fast Phase Transition in Water Nanofilms, M Porterfield and DA Borca-Tasciuc, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 142, 112501 (2020). (DOI: 10.1115/1.4047642) (abstract)
In-situ SEM compression of accordion-like multilayer MXenes, YX Li and CJ Wei and SH Huang and CL Wu and VN Mochalin, EXTREME MECHANICS LETTERS, 41, 101054 (2020). (DOI: 10.1016/j.eml.2020.101054) (abstract)
Star topology increases ballistic resistance in thin polymer films, A Giuntoli and NK Hansoge and S Keten, EXTREME MECHANICS LETTERS, 41, 101038 (2020). (DOI: 10.1016/j.eml.2020.101038) (abstract)
On the shuttling across the blood-brain barrier via tubule formation: Mechanism and cargo avidity bias, XH Tian and DM Leite and E Scarpa and S Nyberg and G Fullstone and J Forth and DL Matias and A Apriceno and A Poma and A Duro-Castano and M Vuyyuru and L Harker-Kirschneck and A Saric and ZP Zhang and P Xiang and B Fang and YP Tian and L Luo and L Rizzello and G Battaglia, SCIENCE ADVANCES, 6, eabc4397 (2020). (DOI: 10.1126/sciadv.abc4397) (abstract)
Nonlinear potential field in contact electrification, BJ Kulbago and J Chen, JOURNAL OF ELECTROSTATICS, 108, 103511 (2020). (DOI: 10.1016/j.elstat.2020.103511) (abstract)
Thermomechanical insight into the stability of nanoporous graphene membranes, ML Pereira and LA Ribeiro, FLATCHEM, 24, 100196 (2020). (DOI: 10.1016/j.flatc.2020.100196) (abstract)
Molecular Dynamics Simulation of CO2 Diffusion in a Carbonated Water- Decane System, L Yuan and CZ Zhao and YS Xu and Y Zhang, ENERGIES, 13, 6031 (2020). (DOI: 10.3390/en13226031) (abstract)
Solid-solid phase transition of tungsten induced by high pressure: A molecular dynamics simulation, XZ Deng and L Lang and YF Mo and KJ Dong and ZA Tian and WY Hu, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 30, 2980-2993 (2020). (DOI: 10.1016/S1003-6326(20)65436-X) (abstract)
Machine learning bridges local static structure with multiple properties in metallic glasses, Z Fan and J Ding and E Ma, MATERIALS TODAY, 40, 48-62 (2020). (DOI: 10.1016/j.mattod.2020.05.021) (abstract)
Shale gas transport mechanisms in inorganic and organic pores based on lattice Boltzmann simulation, P Hou and F Gao and J He and J Liu and Y Xue and ZP Zhang, ENERGY REPORTS, 6, 2641-2650 (2020). (DOI: 10.1016/j.egyr.2020.09.021) (abstract)
Effect of oxidation degree on the thermal properties of graphene oxide, JJ Chen and LK Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 9, 13740-13748 (2020). (DOI: 10.1016/j.jmrt.2020.09.092) (abstract)
Effects of grain size and temperature on mechanical properties of nano- polycrystalline Nickel-cobalt alloy, XF Lu and CY Dong and X Guo and JQ Ren and HT Xue and FL Tang and YT Ding, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 9, 13161-13173 (2020). (DOI: 10.1016/j.jmrt.2020.09.060) (abstract)
LARMD: integration of bioinformatic resources to profile ligand-driven protein dynamics with a case on the activation of estrogen receptor, JF Yang and F Wang and YZ Chen and GF Hao and GF Yang, BRIEFINGS IN BIOINFORMATICS, 21, 2206-2218 (2020). (DOI: 10.1093/bib/bbz141) (abstract)
Effect of an Electric Field on a Lithium Ion in a Channel of the Doped Silicene-Graphite System, AE Galashev and OR Rakhmanova and KP Katin and MM Maslov and YP Zaikov, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 14, 1055-1062 (2020). (DOI: 10.1134/S1990793120060044) (abstract)
Experiments and Molecular Simulations to Study the Role of Coadsorption of Oil in Corrosion Inhibitor Films in Improving Corrosion Mitigation, XY Ko and JD Olivo and B Brown and S Nesic and S Sharma, CORROSION, 76 (2020). (DOI: 10.5006/3606) (abstract)
Atomistic Modeling of the Mechanical Properties of Chiral Metallic Nanotubes, IA Bryukhanov and VA Gorodtsov and DS Lisovenko, PHYSICAL MESOMECHANICS, 23, 477-486 (2020). (DOI: 10.1134/S102995992006003X) (abstract)
Elinvar effect in beta-Ti simulated by on-the-fly trained moment tensor potential, AV Shapeev and EV Podryabinkin and K Gubaev and F Tasnadi and IA Abrikosov, NEW JOURNAL OF PHYSICS, 22, 113005 (2020). (DOI: 10.1088/1367-2630/abc392) (abstract)
Effect of crystal orientation on the size effects of nano-scale fcc metals, M Bagheripoor and R Klassen, MATERIALS SCIENCE AND TECHNOLOGY, 36, 1829-1850 (2020). (DOI: 10.1080/02670836.2020.1839193) (abstract)
Load- and Size Effects of the Diamond Friction Coefficient at the Nanoscale, HZ Liu and WJ Zong and X Cheng, TRIBOLOGY LETTERS, 68, 120 (2020). (DOI: 10.1007/s11249-020-01360-3) (abstract)
Transport behavior of pressure-driven electrolyte solution through a surface-charged nanochannel, GX Cao, NANOTECHNOLOGY, 31, 445404 (2020). (DOI: 10.1088/1361-6528/aba8bb) (abstract)
Effects of defects on heat conduction of graphene/hexagonal boron nitride heterointerface, YC Pan and L Li and XM Yuan and J Guo and P Yang, PHYSICS LETTERS A, 384, 126774 (2020). (DOI: 10.1016/j.physleta.2020.126774) (abstract)
Mechanical properties of kirigami phosphorene via molecular dynamics simulation, M Gamil and QH Zeng and YY Zhang, PHYSICS LETTERS A, 384, 126784 (2020). (DOI: 10.1016/j.physleta.2020.126784) (abstract)
Improving interfacial shear strength between graphene sheets by strain- induced wrinkles, SY Zhao and YY Zhang and J Yang and S Kitipornchai, CARBON, 168, 135-143 (2020). (DOI: 10.1016/j.carbon.2020.06.054) (abstract)
2D g-C3N4 monolayer for amino acids sequencing, XF Zhao and PK Panda and D Singh and XY Yang and YK Mishra and R Ahuja, APPLIED SURFACE SCIENCE, 528, 146609 (2020). (DOI: 10.1016/j.apsusc.2020.146609) (abstract)
Numerical and experimental investigation on ductile deformation and subsurface defects of monocrystalline silicon during nano-scratching, B Liu and ZW Xu and C Chen and R Li and X Gao and L Liang, APPLIED SURFACE SCIENCE, 528, 147034 (2020). (DOI: 10.1016/j.apsusc.2020.147034) (abstract)
Effects of grafting oxygen atoms on the tribological properties of graphene: Molecular dynamics simulation and experimental analysis, R Yuan and P Li and L Chen and J Yuan and BH Xu and GQ Sun and EL Ding and JM Chen, APPLIED SURFACE SCIENCE, 528, 147045 (2020). (DOI: 10.1016/j.apsusc.2020.147045) (abstract)
Autonomously revealing hidden local structures in supercooled liquids, E Boattini and S Marin-Aguilar and S Mitra and G Foffi and F Smallenburg and L Filion, NATURE COMMUNICATIONS, 11, 5479 (2020). (DOI: 10.1038/s41467-020-19286-8) (abstract)
Mechanical properties of intrinsic and defective hybrid polyaniline (C3N)-BC3 nanosheets in the armchair and zigzag configurations: a molecular dynamics study, A Mayelifartash and MA Abdol and S Sadeghzadeh, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 126, 905 (2020). (DOI: 10.1007/s00339-020-04088-y) (abstract)
A general-purpose machine-learning force field for bulk and nanostructured phosphorus, VL Deringer and MA Caro and G Csanyi, NATURE COMMUNICATIONS, 11, 5461 (2020). (DOI: 10.1038/s41467-020-19168-z) (abstract)
Ultrafast formation of a transient two-dimensional diamondlike structure in twisted bilayer graphene, D Luo and DD Hui and B Wen and RK Li and J Yang and XZ Shen and AH Reid and S Weathersby and ME Kozina and S Park and Y Ren and TD Loeffler and SKRS Sankaranarayanan and MKY Chan and X Wang and JS Tian and I Arslan and XJ Wang and T Rajh and JG Wen, PHYSICAL REVIEW B, 102, 155431 (2020). (DOI: 10.1103/PhysRevB.102.155431) (abstract)
Effect of bilayer stacking on the atomic and electronic structure of twisted double bilayer graphene, X Liang and ZAH Goodwin and V Vitale and F Corsetti and AA Mostofi and J Lischner, PHYSICAL REVIEW B, 102, 155146 (2020). (DOI: 10.1103/PhysRevB.102.155146) (abstract)
Predicting the Rate of Homogeneous Intermetallic Nucleation within Steep Composition Gradients, P Yi and DH Ruan and TP Weihs and ML Falk, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 23807-23814 (2020). (DOI: 10.1021/acs.jpcc.0c08591) (abstract)
Modeling of Cell-Mediated Self-Assembled Colloidal Scaffolds, CS Dias and CA Custodio and GC Antunes and MMT da Gama and JF Mano and NAM Araujo, ACS APPLIED MATERIALS & INTERFACES, 12, 48321-48328 (2020). (DOI: 10.1021/acsami.0c13457) (abstract)
Understanding the binary interactions of noble metal and semiconductor nanoparticles, HOS Yadav, SOFT MATTER, 16, 9262-9272 (2020). (DOI: 10.1039/d0sm00949k) (abstract)
Structure and dynamics of the molten alkali-chloride salts from an X-ray, simulation, and rate theory perspective, S Roy and F Wu and HM Wang and AS Ivanov and S Sharma and P Halstenberg and SK Gill and AMM Abeykoon and G Kwon and M Topsakal and B Layne and K Sasaki and Y Zhang and SM Mahurin and S Dai and CJ Margulis and EJ Maginn and VS Bryantsev, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22900-22917 (2020). (DOI: 10.1039/d0cp03672b) (abstract)
Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks, J Ruza and WJ Wang and D Schwalbe- Koda and S Axelrod and WH Harris and R Gomez-Bombarelli, JOURNAL OF CHEMICAL PHYSICS, 153, 164501 (2020). (DOI: 10.1063/5.0022431) (abstract)
Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels, M Eckhoff and KN Lausch and PE Blochl and J Behler, JOURNAL OF CHEMICAL PHYSICS, 153, 164107 (2020). (DOI: 10.1063/5.0021452) (abstract)
Heat conduction in polymer chains with controlled end-to-end distance, M Dinpajooh and A Nitzan, JOURNAL OF CHEMICAL PHYSICS, 153, 164903 (2020). (DOI: 10.1063/5.0023085) (abstract)
Non-dilute helium-related defect interactions in the near-surface region of plasma-exposed tungsten, A Weerasinghe and L Hu and KD Hammond and BD Wirth and D Maroudas, JOURNAL OF APPLIED PHYSICS, 128, 165109 (2020). (DOI: 10.1063/5.0023356) (abstract)
Molecular dynamics modeling of lithium ion intercalation induced change in the mechanical properties of LixMn2O4, R Tyagi and S Srinivasan, JOURNAL OF CHEMICAL PHYSICS, 153, 164712 (2020). (DOI: 10.1063/5.0020823) (abstract)
Macroscopic surface charges from microscopic simulations, T Sayer and SJ Cox, JOURNAL OF CHEMICAL PHYSICS, 153, 164709 (2020). (DOI: 10.1063/5.0022596) (abstract)
Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface, P Raiteri and P Kraus and JD Gale, JOURNAL OF CHEMICAL PHYSICS, 153, 164714 (2020). (DOI: 10.1063/5.0027876) (abstract)
Thermostat-induced spurious interfacial resistance in non-equilibrium molecular dynamics simulations of solid-liquid and solid-solid systems, D Ghatage and G Tomar and RK Shukla, JOURNAL OF CHEMICAL PHYSICS, 153, 164110 (2020). (DOI: 10.1063/5.0019665) (abstract)
Turning a Superhydrophilic Surface Weakly Hydrophilic: Topological Wetting States, YR Gao and CQ Zhu and C Zuhlke and D Alexander and JS Francisco and XC Zeng, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 18491-18502 (2020). (DOI: 10.1021/jacs.0c07224) (abstract)
Extracting grain boundary motion in Cu-Al alloy from atomistic simulations, XB Li and HL Sun and YX Pu and CW Mi, JOURNAL OF MATERIALS RESEARCH, 35, 2701-2708 (2020). (DOI: 10.1557/jmr.2020.226) (abstract)
Assembly of Polymer-Grafted Nanoparticles in Polymer Matrices, C Koh and GS Grest and SK Kumar, ACS NANO, 14, 13491-13499 (2020). (DOI: 10.1021/acsnano.0c05495) (abstract)
van der Waals Epitaxy of Soft Twisted Bilayers: Lattice Relaxation and Mass Density Waves, C Jin and BC Olsen and EJ Luber and JM Buriak, ACS NANO, 14, 13441-13450 (2020). (DOI: 10.1021/acsnano.0c05310) (abstract)
Twisted bilayer graphene as a linear nanoactuator, ZS Meng and ZY Wu and J Carrete and Z Wang, PHYSICAL REVIEW B, 102, 155424 (2020). (DOI: 10.1103/PhysRevB.102.155424) (abstract)
Unveiling the atomic-scale origins of high damage tolerance of single- crystal high entropy alloys, J Li and HT Chen and QF He and QH Fang and B Liu and C Jiang and Y Liu and Y Yang and PK Liaw, PHYSICAL REVIEW MATERIALS, 4, 103612 (2020). (DOI: 10.1103/PhysRevMaterials.4.103612) (abstract)
SBA-16-Mediated Nanoparticles Enabling Accelerated Kinetics in Cyclic Methane Conversion to Syngas at Low Temperatures, Y Liu and L Qin and JH Pan and YY Chen and JW Goetze and DK Xu and JA Fan and LS Fan, ACS APPLIED ENERGY MATERIALS, 3, 9833-9840 (2020). (DOI: 10.1021/acsaem.0c01495) (abstract)
The Effects of p-Azidophenylalanine Incorporation on Protein Structure and Stability, JW Wilkerson and AK Smith and KM Wilding and BC Bundy and TA Knotts, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 5117-5125 (2020). (DOI: 10.1021/acs.jcim.0c00725) (abstract)
Self-Learning Molecular Design for High Lithium-Ion Conductive Ionic Liquids using Maze Game, N Kikkawa and S Kajita and K Takechi, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 4904-4911 (2020). (DOI: 10.1021/acs.jcim.0c00692) (abstract)
Ideal and limiting strength of a Lennard-Jones crystal at temperatures lower than the melting line endpoint temperature: molecular dynamics simulation, VG Baidakov and SP Protsenko, MOLECULAR SIMULATION, 46, 1417-1425 (2020). (DOI: 10.1080/08927022.2020.1836371) (abstract)
Molecular Dynamics Simulation of Chiral Carbon Nanothread Bundles for Nanofiber Applications, P Wang and HF Zhan and YT Gu, ACS APPLIED NANO MATERIALS, 3, 10218-10225 (2020). (DOI: 10.1021/acsanm.0c02183) (abstract)
Multiscale analysis of dislocation loops and voids in tungsten, PW Ma and DR Mason and SL Dudarev, PHYSICAL REVIEW MATERIALS, 4, 103609 (2020). (DOI: 10.1103/PhysRevMaterials.4.103609) (abstract)
Mechanics of 2D Materials-Based Cellular Kirigami Structures: A Computational Study, SH Li and N Liu and M Becton and N Winter and RM Pidaparti and XQ Wang, JOM, 72, 4706-4717 (2020). (DOI: 10.1007/s11837-020-04429-5) (abstract)
Effect of Solid-Liquid Interactions on Substrate Wettability and Dynamic Spreading of Nanodroplets: A Molecular Dynamics Study, HB A and ZB Yang and R Hu and YF Chen and L Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 23260-23269 (2020). (DOI: 10.1021/acs.jpcc.0c07919) (abstract)
Synthesis of computer simulation and machine learning for achieving the best material properties of filled rubber, T Kojima and T Washio and S Hara and M Koishi, SCIENTIFIC REPORTS, 10, 18127 (2020). (DOI: 10.1038/s41598-020-75038-0) (abstract)
The journey of a single polymer chain to a nanopore, N Afrasiabian and C Denniston, SOFT MATTER, 16, 9101-9112 (2020). (DOI: 10.1039/d0sm01045f) (abstract)
Thermoelectric and Plasmonic Properties of Metal Nanoparticles Linked by Conductive Molecular Bridges, AS Fedorov and PO Krasnov and MA Visotin and FN Tomilin and SP Polyutov, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 257, 2000249 (2020). (DOI: 10.1002/pssb.202000249) (abstract)
Fast increase of nanofluidic slip in supercooled water: the key role of dynamics, C Herrero and G Tocci and S Merabia and L Joly, NANOSCALE, 12, 20396-20403 (2020). (DOI: 10.1039/d0nr06399a) (abstract)
Membrane poration, wrinkling, and compression: deformations of lipid vesicles induced by amphiphilic Janus nanoparticles, JT Wiemann and ZQ Shen and HL Ye and Y Li and Y Yu, NANOSCALE, 12, 20326-20336 (2020). (DOI: 10.1039/d0nr05355d) (abstract)
Selectivity of nitrate and chloride ions in microporous carbons: the role of anisotropic hydration and applied potentials, F Aydin and MR Ceron and SA Hawks and DI Oyarzun and C Zhan and TA Pham and M Stadermann and PG Campbell, NANOSCALE, 12, 20292-20299 (2020). (DOI: 10.1039/d0nr04496b) (abstract)
Engineered liquid crystal nano droplets: insights from multi-scale simulations, Z Sumer and FA Fernandez and A Striolo, NANOSCALE, 12, 20211-20219 (2020). (DOI: 10.1039/d0nr04989a) (abstract)
Electron localization governed plasticity in nanotwinned metals beyond the Hall-Petch type limit, JW Xiao and N Wu and O Ojo and C Deng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 797, 140251 (2020). (DOI: 10.1016/j.msea.2020.140251) (abstract)
Intermittent rearrangements accompanying thermal fluctuations distinguish glasses from crystals, H Mizuno and H Tong and A Ikeda and S Mossa, JOURNAL OF CHEMICAL PHYSICS, 153, 154501 (2020). (DOI: 10.1063/5.0021228) (abstract)
Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations, ND Kondratyuk and VV Pisarev and JP Ewen, JOURNAL OF CHEMICAL PHYSICS, 153, 154502 (2020). (DOI: 10.1063/5.0028393) (abstract)
Energy barriers and cooperative motion at the surface of freestanding glassy polystyrene films, D Fujimoto and WA MacFarlane and J Rottler, JOURNAL OF CHEMICAL PHYSICS, 153, 154901 (2020). (DOI: 10.1063/5.0022958) (abstract)
Role of local order in anomalous ion diffusion: Interrogation through tetrahedral entropy of aqueous solvation shells, P Banerjee and B Bagchi, JOURNAL OF CHEMICAL PHYSICS, 153, 154505 (2020). (DOI: 10.1063/5.0022580) (abstract)
Computation of solid-fluid interfacial free energy in molecular systems using thermodynamic integration, RKR Addula and SN Punnathanam, JOURNAL OF CHEMICAL PHYSICS, 153, 154504 (2020). (DOI: 10.1063/5.0028653) (abstract)
Crack kinking in h-BN monolayer predicted by energy dissipation, H Tian and F Pan and B Zhang, JOURNAL OF APPLIED PHYSICS, 128, 154302 (2020). (DOI: 10.1063/5.0020130) (abstract)
Shuttleworth equation: A molecular simulations perspective, N Di Pasquale and RL Davidchack, JOURNAL OF CHEMICAL PHYSICS, 153, 154705 (2020). (DOI: 10.1063/5.0028219) (abstract)
Accessing slow diffusion in solids by employing metadynamics simulation, K Pramanik and S Borah and PP Kumar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22796-22804 (2020). (DOI: 10.1039/d0cp03239e) (abstract)
Thermal transport properties of graphite carbon nitride, JR Song and ZH Xu and LZ Tang and LL Miao and CC Cai and YJ Bai and RG Wang and XD He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22785-22795 (2020). (DOI: 10.1039/d0cp03513k) (abstract)
Hidden porous boron nitride as a high-efficiency membrane for hydrogen purification, SY Lin and ML Xu and ZY Qu and YW Liang and Y Li and WW Cui and JM Shi and QX Zeng and J Hao and YW Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22778-22784 (2020). (DOI: 10.1039/d0cp03785k) (abstract)
Self-assembly of mono- and poly-dispersed nanoparticles on emulsion droplets: antagonistic vs. synergistic effects as a function of particle size, A Khedr and A Striolo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22662-22673 (2020). (DOI: 10.1039/d0cp02588g) (abstract)
Effect of Poly(vinyl butyral) Comonomer Sequence on Adhesion to Amorphous Silica: A Coarse-Grained Molecular Dynamics Study, CC Walker and J Genzer and EE Santiso, ACS APPLIED MATERIALS & INTERFACES, 12, 47879-47890 (2020). (DOI: 10.1021/acsami.0c10747) (abstract)
Synergistic effects of a novel method of preparing graphene/polyvinyl alcohol to modify cementitious material, C Pei and XY Zhou and JH Zhu and MN Su and YC Wang and F Xing, CONSTRUCTION AND BUILDING MATERIALS, 258, 119647 (2020). (DOI: 10.1016/j.conbuildmat.2020.119647) (abstract)
Molecular dynamics and continuum analyses of the electrokinetic zeta potential in nanostructured slit channels, SJ Huang and AM Rahmani and T Singletary and CE Colosqui, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 603, 125100 (2020). (DOI: 10.1016/j.colsurfa.2020.125100) (abstract)
Phase transformation of poly (vinylidene fluoride)/TiO2 nanocomposite film prepared by microwave-assisted solvent evaporation: An experimental and molecular dynamics study, H Hong and SA Song and SS Kim, COMPOSITES SCIENCE AND TECHNOLOGY, 199, 108375 (2020). (DOI: 10.1016/j.compscitech.2020.108375) (abstract)
Scale Effects in Nanoscale Heat Transfer for Fourier's Law in a Dissimilar Molecular Interface, M Masuduzzaman and B Kim, ACS OMEGA, 5, 26527-26536 (2020). (DOI: 10.1021/acsomega.0c03241) (abstract)
A molecular dynamics study on the thermal properties of carbon-based gold nanoparticles, E Gowdini and AA Ahmad and A Mabudi and NL Hadipour and B Kharazian, JOURNAL OF MOLECULAR MODELING, 26, 307 (2020). (DOI: 10.1007/s00894-020-04559-2) (abstract)
All-atom molecular dynamics study of impact fracture of glassy polymers. II: Microscopic origins of stresses in elasticity, yielding, and strain hardening, ZY Tang and K Fujimoto and S Okazaki, POLYMER, 207, 122908 (2020). (DOI: 10.1016/j.polymer.2020.122908) (abstract)
Signatures of a liquid-liquid transition in an ab initio deep neural network model for water, TE Gartner and LF Zhang and PM Piaggi and R Car and AZ Panagiotopoulos and PG Debenedetti, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 26040-26046 (2020). (DOI: 10.1073/pnas.2015440117) (abstract)
The Relationship between Wormlike Micelle Scission Free Energy and Micellar Composition: The Case of Sodium Lauryl Ether Sulfate and Cocamidopropyl Betaine, CR Wand and M Panoukidou and A Del Regno and RL Anderson and P Carbone, LANGMUIR, 36, 12288-12298 (2020). (DOI: 10.1021/acs.langmuir.0c02210) (abstract)
Investigation of alloying process of Cu and Au nanoparticles based on molecular dynamics simulation, HC Zuo and SQ Cao and QZ Yin and JJ Huang, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 34, 2050239 (2020). (DOI: 10.1142/S0217979220502392) (abstract)
Three-Dimensional Mass Spectrometric Imaging of Biological Structures Using a Vacuum-Compatible Microfluidic Device, WX Guo and M Kanski and W Liu and M Golunski and YD Zhou and YN Wang and CX Cheng and YG Du and Z Postawa and WD Wei and ZH Zhu, ANALYTICAL CHEMISTRY, 92, 13785-13793 (2020). (DOI: 10.1021/acs.analchem.0c02204) (abstract)
Simulation and analysis of melting behavior of local atomic structure of refractory metals vanadium, YQ Jiang, ACTA PHYSICA SINICA, 69, 203601 (2020). (DOI: 10.7498/aps.69.20200185) (abstract)
Alternating Shear Orientation During Cyclic Loading Facilitates Yielding in Amorphous Materials, NV Priezjev, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 29, 7328-7335 (2020). (DOI: 10.1007/s11665-020-05138-5) (abstract)
Reduction of dislocation, mean free path, and migration barriers using high entropy alloy: insights from the atomistic study of irradiation damage of CoNiCrFeMn, YG Li and R Li and Q Peng and S Ogata, NANOTECHNOLOGY, 31, 425701 (2020). (DOI: 10.1088/1361-6528/ab9cf5) (abstract)
Non-isothermal flow of an electrolyte in a charged nanochannel, K Prakash and KVS Dheeraj and SK Kannam and SP Sathian, NANOTECHNOLOGY, 31, 425403 (2020). (DOI: 10.1088/1361-6528/ab8fe4) (abstract)
Hidden microscopic life of the moving contact line of a waterlike liquid, JC Fernandez-Toledano and TD Blake and J De Coninck and M Kanduc, PHYSICAL REVIEW FLUIDS, 5, 104004 (2020). (DOI: 10.1103/PhysRevFluids.5.104004) (abstract)
Adiabatic pumping driven by a moving kink in a buckled graphene nanoribbon with implications for a quantum standard for the ampere, D Suszalski and A Rycerz, PHYSICAL REVIEW B, 102, 165408 (2020). (DOI: 10.1103/PhysRevB.102.165408) (abstract)
Composition fluctuations in polydisperse liquids: Glasslike effects well above the glass transition, L Klochko and J Baschnagel and JP Wittmer and O Benzerara and C Ruscher and AN Semenov, PHYSICAL REVIEW E, 102, 042611 (2020). (DOI: 10.1103/PhysRevE.102.042611) (abstract)
Molecular dynamics simulations about isotope fractionation of methane in shale nanopores, WJ Zhang and BJ Shen and YL Chen and TX Wang and W Chen, FUEL, 278, 118378 (2020). (DOI: 10.1016/j.fuel.2020.118378) (abstract)
Molecular dynamics of methane flow behavior through realistic organic nanopores under geologic shale condition: Pore size and kerogen types, Z Sun and XF Li and WY Liu and T Zhang and MX He and H Nasrabadi, CHEMICAL ENGINEERING JOURNAL, 398, 124341 (2020). (DOI: 10.1016/j.cej.2020.124341) (abstract)
An approach of peridynamic modeling associated with molecular dynamics for fracture simulation of particle reinforced metal matrix composites, JM Zhan and XH Yao and F Han, COMPOSITE STRUCTURES, 250, 112613 (2020). (DOI: 10.1016/j.compstruct.2020.112613) (abstract)
Shear-induced diamondization of multilayer graphene structures: A computational study, S Paul and K Momeni and VI Levitas, CARBON, 167, 140-147 (2020). (DOI: 10.1016/j.carbon.2020.05.038) (abstract)
Nanoporous C3N4, C3N5 and C3N6 nanosheets; novel strong semiconductors with low thermal conductivities and appealing optical/electronic properties, B Mortazavi and F Shojaei and M Shahrokhi and M Azizi and T Rabczuk and AV Shapeev and XY Zhuang, CARBON, 167, 40-50 (2020). (DOI: 10.1016/j.carbon.2020.05.105) (abstract)
Self-assembly of nano-scroll/nano-helix from a diamondene nanoribbon with one passivated surface, L Wang and K Cai and J Shi and QH Qin, APPLIED SURFACE SCIENCE, 527, 146848 (2020). (DOI: 10.1016/j.apsusc.2020.146848) (abstract)
Iron silicides formation on Si (100) and (111) surfaces through theoretical modeling of sputtering and annealing, IV Chepkasov and VS Baidyshev and EV Sukhanova and MA Visotin and P Sule and ZI Popov, APPLIED SURFACE SCIENCE, 527, 146736 (2020). (DOI: 10.1016/j.apsusc.2020.146736) (abstract)
Molecular dynamics simulation of bis(2-chloroethyl) sulfide gas separation by metal-organic and porous aromatic frameworks, H Ahady and RA Taheri and MH Baghersad and M Kamali, MICROPOROUS AND MESOPOROUS MATERIALS, 306, 110402 (2020). (DOI: 10.1016/j.micromeso.2020.110402) (abstract)
Molecular dynamics simulations of surface welding in crosslinked networks with thermally reversible linkages, YG Sun and H Yang and WJ Xia and YF Guo, APPLIED SURFACE SCIENCE, 527, 146947 (2020). (DOI: 10.1016/j.apsusc.2020.146947) (abstract)
Strengthening and toughening mechanisms of metallic glass nanocomposites via graphene nanoplatelets, ZC Xie and WR Jian and XC Tang and XQ Zhang and XH Yao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 546, 120284 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120284) (abstract)
Atomistic study on size-dependent mechanical properties of monatomic tantalum metallic glass nanowires, Y Gan and BL Zhang, JOURNAL OF NON- CRYSTALLINE SOLIDS, 546, 120285 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120285) (abstract)
Heterogeneous microstructure of Zr46Cu46Al8 nanoglasses studied by quantifying glass-glass interfaces, SD Feng and L Li and YD Liu and LM Wang and RP Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 546, 120265 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120265) (abstract)
Nanoparticle assembly under block copolymer confinement: The effect of nanoparticle size and confinement strength, A Horechyy and J Paturej and B Nandan and D Jehnichen and M Gobel and U Reuter and JU Sommer and M Stamm, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 578, 441-451 (2020). (DOI: 10.1016/j.jcis.2020.05.115) (abstract)
Carrot-based covalently bonded saccharides as a new 2D material for healing defective calcium-silicate-hydrate in cement: Integrating atomistic computational simulation with experimental studies, Y Chi and B Huang and M Saafi and JQ Ye and C Lambert, COMPOSITES PART B-ENGINEERING, 199, 108235 (2020). (DOI: 10.1016/j.compositesb.2020.108235) (abstract)
Shock response of metal-ceramic nanolayered composites, JM Zhan and XH Yao and XQ Zhang, COMPOSITES PART B-ENGINEERING, 199, 108272 (2020). (DOI: 10.1016/j.compositesb.2020.108272) (abstract)
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Electrical and thermal transport properties of medium-entropy SiyGeySnx alloys, D Wang and L Liu and M Chen and HL Zhuang, ACTA MATERIALIA, 199, 443-452 (2020). (DOI: 10.1016/j.actamat.2020.08.053) (abstract)
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An experimental and modeling investigation of tensile creep resistance of a stable nanocrystalline alloy, C Kale and S Srinivasan and BC Hornbuckle and RK Koju and K Darling and Y Mishin and KN Solanki, ACTA MATERIALIA, 199, 141-154 (2020). (DOI: 10.1016/j.actamat.2020.08.020) (abstract)
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In situ atomistic observation of grain boundary migration subjected to defect interaction, Q Zhu and SC Zhao and C Deng and XH An and KX Song and SX Mao and JW Wang, ACTA MATERIALIA, 199, 42-52 (2020). (DOI: 10.1016/j.actamat.2020.08.021) (abstract)
Molecular Dynamics Study on Tip-Based Nanomachining: A Review, ZH Li and YD Yan and JQ Wang and YQ Geng, NANOSCALE RESEARCH LETTERS, 15, 201 (2020). (DOI: 10.1186/s11671-020-03419-5) (abstract)
Flow-Induced Formation of Thin PEO Fibers in Water and Their Stability After the Strain Release, S Donets and O Guskova and JU Sommer, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 9224-9229 (2020). (DOI: 10.1021/acs.jpcb.0c05627) (abstract)
Structure-Elasticity Relationship of Potassium Silicate Glasses from Brillouin Light Scattering Spectroscopy and Molecular Dynamics Simulations, E Ghardi and H Jabraoui and M Badawi and A Hasnaoui and S Ouaskit and Y Vaills, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 9216-9223 (2020). (DOI: 10.1021/acs.jpcb.0c05555) (abstract)
On the Network Topology of Cross-Linked Acrylate Photopolymers: A Molecular Dynamics Case Study, JJ Karnes and TH Weisgraber and JS Oakdale and M Mettry and M Shusteff and J Biener, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 9204-9215 (2020). (DOI: 10.1021/acs.jpcb.0c05319) (abstract)
Computation of the Dissociation Temperature of TBAB Semiclathrate in an Aqueous Solution Using Molecular Simulations, SK Veesam and SN Punnathanam, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 9195-9203 (2020). (DOI: 10.1021/acs.jpcb.0c05238) (abstract)
ReaxFF Reactive Molecular Dynamics Simulations of Mechano-Chemical Decomposition of Perfluoropolyether Lubricants in Heat-Assisted Magnetic Recording, XY Chen and K Kawai and HD Zhang and K Fukuzawa and N Koga and S Itoh and N Azuma, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 22496-22505 (2020). (DOI: 10.1021/acs.jpcc.0c06486) (abstract)
Targeted free energy estimation via learned mappings, P Wirnsberger and AJ Ballard and G Papamakarios and S Abercrombie and S Racaniere and A Pritzel and DJ Rezende and C Blundell, JOURNAL OF CHEMICAL PHYSICS, 153, 144112 (2020). (DOI: 10.1063/5.0018903) (abstract)
Molecular mechanism of anion size regulating the nanostructure and charging process at ionic liquid-electrode interfaces, YL Wang and C Qian and F Huo and JY Qin and HY He, JOURNAL OF MATERIALS CHEMISTRY A, 8, 19908-19916 (2020). (DOI: 10.1039/d0ta06643e) (abstract)
A new planar BCN lateral heterostructure with outstanding strength and defect-mediated superior semiconducting to metallic properties, S Thomas and MA Zaeem, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22066-22077 (2020). (DOI: 10.1039/d0cp02973d) (abstract)
Atomic-scale insights into electro-steric substitutional chemistry of cerium oxide, HW Zhang and IE Castelli and S Santucci and S Sanna and N Pryds and V Esposito, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 21900-21908 (2020). (DOI: 10.1039/d0cp03298k) (abstract)
Understanding the Complex Surface Interplay for Extraction: A Molecular Dynamics Study, R Macchieraldo and J Ingenmey and B Kirchner, CHEMISTRY-A EUROPEAN JOURNAL, 26, 14969-14977 (2020). (DOI: 10.1002/chem.202002744) (abstract)
Nanocomposite desalination membranes made of aromatic polyamide with cellulose nanofibers: synthesis, performance, and water diffusion study, R Cruz-Silva and K Izu and J Maeda and S Saito and A Morelos- Gomez and C Aguilar and Y Takizawa and A Yamanaka and S Tejiima and K Fujisawa and K Takeuchi and T Hayashi and T Noguchi and A Isogai and M Endo, NANOSCALE, 12, 19628-19637 (2020). (DOI: 10.1039/d0nr02915g) (abstract)
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Influenza A M2 Inhibitor Binding Understood through Mechanisms of Excess Proton Stabilization and Channel Dynamics, LC Watkins and WF DeGrado and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 17425-17433 (2020). (DOI: 10.1021/jacs.0c06419) (abstract)
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Molecular models for creep in oriented polyethylene fibers, TC O'Connor and MO Robbins, JOURNAL OF CHEMICAL PHYSICS, 153, 144904 (2020). (DOI: 10.1063/5.0021286) (abstract)
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Double membrane formation in heterogeneous vesicles, D Bolmatov and JMY Carrillo and BG Sumpter and J Katsaras and MO Lavrentovich, SOFT MATTER, 16, 8806-8817 (2020). (DOI: 10.1039/d0sm01167c) (abstract)
Controllable Thermal Conductivity in Twisted Homogeneous Interfaces of Graphene and Hexagonal Boron Nitride, WG Ouyang and HS Qin and M Urbakh and O Hod, NANO LETTERS, 20, 7513-7518 (2020). (DOI: 10.1021/acs.nanolett.0c02983) (abstract)
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One-Dimensional Moire Superlattices and Flat Bands in Collapsed Chiral Carbon Nanotubes, O Arroyo-Gascon and R Fernandez-Perea and ES Morell and C Cabrillo and L Chico, NANO LETTERS, 20, 7588-7593 (2020). (DOI: 10.1021/acs.nanolett.0c03091) (abstract)
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Large-Scale Free Energy Calculations on a Computational Metal-Organic Frameworks Database: Toward Synthetic Likelihood Predictions, R Anderson and DA Gomez-Gualdron, CHEMISTRY OF MATERIALS, 32, 8106-8119 (2020). (DOI: 10.1021/acs.chemmater.0c00744) (abstract)
Double-Well Ultra-Coarse-Grained Model to Describe Protein Conformational Transitions, YW Zhang and Z Cao and JZ Zhang and F Xia, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 6678-6689 (2020). (DOI: 10.1021/acs.jctc.0c00551) (abstract)
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A deep neural network interatomic potential for studying thermal conductivity of beta-Ga2O3, RY Li and ZY Liu and A Rohskopf and K Gordiz and A Henry and E Lee and TF Luo, APPLIED PHYSICS LETTERS, 117, 152102 (2020). (DOI: 10.1063/5.0025051) (abstract)
Nucleation of Plasticity in Alpha-Iron Nanowires, KP Zolnikov and DS Kryzhevich and AV Korchuganov, RUSSIAN PHYSICS JOURNAL, 63, 947-953 (2020). (DOI: 10.1007/s11182-020-02122-3) (abstract)
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Atomic structure evolution and its correlation with the kinetic fragility of liquid tantalum during cooling, DD Wen and YH Deng and YF Su and ZA Tian, MODERN PHYSICS LETTERS B, 34, 2050316 (2020). (DOI: 10.1142/S0217984920503169) (abstract)
From graphene to graphene ribbons: atomically precise cutting via hydrogenation pseudo-crack, CG Qi and WF Peng and JX Zhou and LJ Yi and J Wang and YY Zhang, NANOTECHNOLOGY, 31, 415705 (2020). (DOI: 10.1088/1361-6528/ab9046) (abstract)
Nanoscale Modeling of Surface Phenomena in Aluminum Using Machine Learning Force Fields, J Chapman and R Ramprasad, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 22127-22136 (2020). (DOI: 10.1021/acs.jpcc.0c05512) (abstract)
Multiscale Modeling of Defect Phenomena in Platinum Using Machine Learning of Force Fields, J Chapman and R Ramprasad, JOM, 72, 4346-4358 (2020). (DOI: 10.1007/s11837-020-04385-0) (abstract)
Influence of gas aggregation on water-solid interface: molecular simulation, TH Yen, MOLECULAR SIMULATION, 46, 1373-1382 (2020). (DOI: 10.1080/08927022.2020.1828881) (abstract)
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Machine Learning Potential for Hexagonal Boron Nitride Applied to Thermally and Mechanically Induced Rippling, FL Thiemann and P Rowe and EA Muller and A Michaelides, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 22278-22290 (2020). (DOI: 10.1021/acs.jpcc.0c05831) (abstract)
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Structural Dynamics of Two-Dimensional Ruddlesden-Popper Perovskites: A Computational Study, MB Fridriksson and S Maheshwari and FC Grozema, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 22096-22104 (2020). (DOI: 10.1021/acs.jpcc.0c05225) (abstract)
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Modeling Loop Composition and Ion Concentration Effects in RNA Hairpin Folding Stability, CH Zhao and D Zhang and YW Jiang and SJ Chen, BIOPHYSICAL JOURNAL, 119, 1439-1455 (2020). (DOI: 10.1016/j.bpj.2020.07.042) (abstract)
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Atomic Insights into Robust Pt-PdO Interfacial Site-Boosted Hydrogen Generation, WY Chen and WZ Zheng and JB Cao and WZ Fu and G Qian and D Chen and XG Zhou and XZ Duan, ACS CATALYSIS, 10, 11417-11429 (2020). (DOI: 10.1021/acscatal.0c03214) (abstract)
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Vapor-assisted deposition of highly efficient, stable black-phase FAPbI(3) perovskite solar cells, HZ Lu and YH Liu and P Ahlawat and A Mishra and WR Tress and FT Eickemeyer and YG Yang and F Fu and ZW Wang and CE Avalos and BI Carlsen and A Agarwalla and X Zhang and XG Li and YQ Zhan and SM Zakeeruddin and L Emsley and U Rothlisberger and LR Zheng and A Hagfeldt and M Gratzel, SCIENCE, 370, 74-+ (2020). (DOI: 10.1126/science.abb8985) (abstract)
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Helium diffusion and bubble evolution in tungsten nanotendrils, MA Cusentino and BD Wirth, COMPUTATIONAL MATERIALS SCIENCE, 183, 109875 (2020). (DOI: 10.1016/j.commatsci.2020.109875) (abstract)
Molecular dynamic investigation of the structure and stress in crystalline and amorphous silicon during lithiation, S Chen and AJ Du and C Yan, COMPUTATIONAL MATERIALS SCIENCE, 183, 109811 (2020). (DOI: 10.1016/j.commatsci.2020.109811) (abstract)
Effects and correction of angular momentum non-conservation in RNEMD for calculating thermal conductivity, HA Yang and BY Cao, COMPUTATIONAL MATERIALS SCIENCE, 183, 109753 (2020). (DOI: 10.1016/j.commatsci.2020.109753) (abstract)
Application of artificial neural networks for rigid lattice kinetic Monte Carlo studies of Cu surface diffusion, J Kimari and V Jansson and S Vigonski and E Baibuz and R Domingos and V Zadin and F Djurabekova, COMPUTATIONAL MATERIALS SCIENCE, 183, 109789 (2020). (DOI: 10.1016/j.commatsci.2020.109789) (abstract)
Effect of hydrophilicity on water transport through sub-nanometer pores, F Xu and MJ Wei and X Zhang and Y Wang, JOURNAL OF MEMBRANE SCIENCE, 611, 118297 (2020). (DOI: 10.1016/j.memsci.2020.118297) (abstract)
Thermal transport characteristics of supported carbon nanotube: Molecular dynamics simulation and theoretical analysis, YF Zhang and AR Fan and M An and WG Ma and X Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 159, 120111 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120111) (abstract)
Atomic-scale insights into interface thermal resistance between epoxy and boron nitride in nanocomposites, XM Yang and X Wang and WC Wang and Y Fu and Q Xie, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 159, 120105 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120105) (abstract)
Intermolecular interactions of nanocrystalline alkali-silica reaction products under sorption, T Honorio and OMC Tamouya and ZG Shi and A Bourdot, CEMENT AND CONCRETE RESEARCH, 136, 106155 (2020). (DOI: 10.1016/j.cemconres.2020.106155) (abstract)
First principles and molecular dynamics study of Li wetting and diffusion on W surfaces, S Xu and XF Fan and CZ Gu and YF Shi and DJ Singh and WT Zheng, JOURNAL OF NUCLEAR MATERIALS, 539, 152345 (2020). (DOI: 10.1016/j.jnucmat.2020.152345) (abstract)
The effect on the mechanical response of Cr and Ni segregation on dislocation lines in bcc Fe, MI Pascuet and G Bonny and G Monnet and L Malerba, JOURNAL OF NUCLEAR MATERIALS, 539, 152319 (2020). (DOI: 10.1016/j.jnucmat.2020.152319) (abstract)
Vacancy and interstitial interactions with crystal/amorphous, metal/covalent interfaces, SS Navale and MJ Demkowicz, JOURNAL OF NUCLEAR MATERIALS, 539, 152329 (2020). (DOI: 10.1016/j.jnucmat.2020.152329) (abstract)
Covalent coupling regulated thermal conductivity of poly(vinyl alcohol)/boron nitride composite film based on silane molecular structure, H Cheng and K Zhao and Y Gong and X Wang and R Wang and FY Wang and R Hu and FK Wang and X Zhang and JY He and XY Tian, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 137, 106026 (2020). (DOI: 10.1016/j.compositesa.2020.106026) (abstract)
Effect of argon gas in oxygen catalytic recombination on a silica surface: A reactive molecular dynamics study, Y Yang and SA Peddakotla and R Kumar and G Park, ACTA ASTRONAUTICA, 175, 531-539 (2020). (DOI: 10.1016/j.actaastro.2020.05.044) (abstract)
On the theory of dislocation and generalized disclination fields and its application to straight and stepped symmetrical tilt boundaries, C Fressengeas and XY Sun, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 143, 104092 (2020). (DOI: 10.1016/j.jmps.2020.104092) (abstract)
Mechanical properties of yttria-stabilized zirconia: A study by ReaxFF molecular dynamics simulations, JL Zhou and J Zhang and Z Zhong, MECHANICS OF MATERIALS, 149, 103542 (2020). (DOI: 10.1016/j.mechmat.2020.103542) (abstract)
Study on subsurface layer of nano-cutting single crystal tungsten in different orientations, XG Guo and YJ Gou and ZG Dong and S Yuan and M Li and WH Du and RK Kang, APPLIED SURFACE SCIENCE, 526, 146608 (2020). (DOI: 10.1016/j.apsusc.2020.146608) (abstract)
The nucleonic thermal conductivity of "pastas" in neutron star matter, CO Dorso and A Strachan and GA Frank, NUCLEAR PHYSICS A, 1002, 122004 (2020). (DOI: 10.1016/j.nuclphysa.2020.122004) (abstract)
Effective pair potential for random fcc CoCrFeMnNi alloys, R Groger and V Vitek and A Dlouhy, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 075006 (2020). (DOI: 10.1088/1361-651X/ab7f8b) (abstract)
Molecular dynamics simulation of the interactions between screw dislocation and stacking fault tetrahedron in Fe-10Ni-20Cr and Ni, XP Chen and XF He and YC Chen and LX Jia and W Yang and WY Hu and F Gao and HQ Deng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 075002 (2020). (DOI: 10.1088/1361-651X/abac50) (abstract)
Molecular dynamics simulation study of the solid polymer electrolyte that PEO grafted POSS, YX Zhu and SK Cao and F Huo, CHEMICAL PHYSICS LETTERS, 756, 137834 (2020). (DOI: 10.1016/j.cplett.2020.137834) (abstract)
On the elastic properties of single-walled phagraphene nanotubes, ML Pereira and JM De Sousa and WHS Brandao and AL Aguiar and RA Bizao and LA Ribeiro and DS Galvao, CHEMICAL PHYSICS LETTERS, 756, 137830 (2020). (DOI: 10.1016/j.cplett.2020.137830) (abstract)
Formation of Moire superstructure of epitaxial graphene on Pt(111): A molecular dynamic simulation investigation, B Sun and WZ Ouyang and JB Gu and CJ Wang and JJ Wang and LW Mi, MATERIALS CHEMISTRY AND PHYSICS, 253, 123126 (2020). (DOI: 10.1016/j.matchemphys.2020.123126) (abstract)
Study of nanoscale deformation mechanisms in bulk hexagonal hydroxyapatite under uniaxial loading using molecular dynamics, AD Snyder and I Salehinia, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 110, 103894 (2020). (DOI: 10.1016/j.jmbbm.2020.103894) (abstract)
Effects of an adsorbent accessible volume on methane adsorption on shale, XR Yu and J Li and ZX Chen and KL Wu and LY Zhang, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 370, 113222 (2020). (DOI: 10.1016/j.cma.2020.113222) (abstract)
The duality between particle methods and artificial neural networks, A Alexiadis and MJH Simmons and K Stamatopoulos and HK Batchelor and I Moulitsas, SCIENTIFIC REPORTS, 10, 16247 (2020). (DOI: 10.1038/s41598-020-73329-0) (abstract)
Targeted sequence design within the coarse-grained polymer genome, MA Webb and NE Jackson and PS Gil and JJ de Pablo, SCIENCE ADVANCES, 6, eabc6216 (2020). (DOI: 10.1126/sciadv.abc6216) (abstract)
Evaluating diffusion and the thermodynamic factor for binary ionic mixtures, D Rosenberger and N Lubbers and TC Germann, PHYSICS OF PLASMAS, 27, 102705 (2020). (DOI: 10.1063/5.0017788) (abstract)
Calorimetric Signature of Deuterated Ice II: Turning an Endotherm to an Exotherm, V Fuentes-Landete and S Rasti and R Schlogl and J Meyer and T Loerting, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 8268-8274 (2020). (DOI: 10.1021/acs.jpclett.0c02368) (abstract)
Modified Lucas-Washburn function of capillary transport in the calcium silicate hydrate gel pore: A coarse-grained molecular dynamics study, DS Hou and W Zhang and M Sun and P Wang and MH Wang and JR Zhang and ZJ Li, CEMENT AND CONCRETE RESEARCH, 136, 106166 (2020). (DOI: 10.1016/j.cemconres.2020.106166) (abstract)
Effects of grain dimensions and edge states on the thermal conductivity of graphene ribbons, JJ Chen and C Yang, DIAMOND AND RELATED MATERIALS, 108, 107919 (2020). (DOI: 10.1016/j.diamond.2020.107919) (abstract)
Interfacial interaction and its influence on the mechanical performances of hydroxyapatite through a polycrystalline model, XT Ma and L Zhang and ML Yang, PHYSICA B-CONDENSED MATTER, 594, 412338 (2020). (DOI: 10.1016/j.physb.2020.412338) (abstract)
How interlayer twist angles affect thermal conduction of double-walled nanotubes: A non-equilibrium molecular dynamics study, XH Nie and L Zhao and S Deng and X Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 160, 120234 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120234) (abstract)
Mechanical and vibrational characteristics of functionally graded Cu-Ni nanowire: A molecular dynamics study, M Islam and MSH Thakur and S Mojumder and A Al Amin and MM Islam, COMPOSITES PART B-ENGINEERING, 198, 108212 (2020). (DOI: 10.1016/j.compositesb.2020.108212) (abstract)
Dissolution and conformational behavior of functionalized cellulose chains in the bulk, aqueous and non-aqueous media: A simulation study, A Koochaki and MR Moghbeli and S Rasouli and MR Gharib-Zahedi, CARBOHYDRATE RESEARCH, 496, 108107 (2020). (DOI: 10.1016/j.carres.2020.108107) (abstract)
Direct atomistic modeling of solute drag by moving grain boundaries, RK Koju and Y Mishin, ACTA MATERIALIA, 198, 111-120 (2020). (DOI: 10.1016/j.actamat.2020.07.052) (abstract)
Giant shape- and size-dependent compressive strength of molybdenum nano- and microparticles, A Sharma and R Kositski and O Kovalenko and D Mordehai and E Rabkin, ACTA MATERIALIA, 198, 72-84 (2020). (DOI: 10.1016/j.actamat.2020.07.054) (abstract)
Density and viscosity of a polyol ester lubricant: Measurement and molecular dynamics simulation, LN Lin and MA Kedzierski, INTERNATIONAL JOURNAL OF REFRIGERATION, 118, 188-201 (2020). (DOI: 10.1016/j.ijrefrig.2020.07.004) (abstract)
Dynamics of growth and collapse of nanopores in copper, FT Latypov and AE Mayer and VS Krasnikov, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 202, 418-433 (2020). (DOI: 10.1016/j.ijsolstr.2020.06.027) (abstract)
Unraveling the dislocation-precipitate interactions in high-entropy alloys, J Li and HT Chen and QH Fang and C Jiang and Y Liu and PK Liaw, INTERNATIONAL JOURNAL OF PLASTICITY, 133, 102819 (2020). (DOI: 10.1016/j.ijplas.2020.102819) (abstract)
Not So Far, Not So Close: A Configurational Study of a Carbon Nanotube Bundle for Better Dielectric Phenomena, M Orhan, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 41, 1086-1098 (2020). (DOI: 10.1002/bkcs.12115) (abstract)
Molecular dynamics studies of thermal conductivity and mechanical properties of single crystalline alpha-quartz, F Molaei and H Siavoshi, SOLID STATE COMMUNICATIONS, 320, 114020 (2020). (DOI: 10.1016/j.ssc.2020.114020) (abstract)
Visualization of microstructural mechanisms in nanocrystalline ferrite during grinding, P Grutzmacher and C Gachot and SJ Eder, MATERIALS & DESIGN, 195, 109053 (2020). (DOI: 10.1016/j.matdes.2020.109053) (abstract)
Modelling and understanding battery materials with machine-learning- driven atomistic simulations, VL Deringer, JOURNAL OF PHYSICS-ENERGY, 2, 041003 (2020). (DOI: 10.1088/2515-7655/abb011) (abstract)
An atomistic perspective on lithiation kinetics and morphological evolution in void-involved silicon/carbon nanohybrid, C Feng and JJ Li and SY Cheng and MY Li and C Chen and GL Liao and TL Shi and ZR Tang, MATERIALS & DESIGN, 195, 109037 (2020). (DOI: 10.1016/j.matdes.2020.109037) (abstract)
Molecular dynamics simulation of the phase transition process in the atomic scale for Ar/Cu nanofluid on the platinum plates, M Hekmatifar and D Toghraie and B Mehmandoust and F Aghadavoudi and SA Eftekhari, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 117, 104798 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104798) (abstract)
Revealing ion transport in supercapacitors with Sub-2 nm two- dimensional graphene channels, Z Bo and JY Yang and HL Qi and JH Yan and KF Cen and ZJ Han, ENERGY STORAGE MATERIALS, 31, 64-71 (2020). (DOI: 10.1016/j.ensm.2020.06.001) (abstract)
Selective laser melting of aluminum nano-powder particles, a molecular dynamics study, S Kurian and R Mirzaeifar, ADDITIVE MANUFACTURING, 35, 101272 (2020). (DOI: 10.1016/j.addma.2020.101272) (abstract)
Out-of-Equilibrium Polymorph Selection in Nanoparticle Freezing, J Amodeo and F Pietrucci and J Lam, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 8060-8066 (2020). (DOI: 10.1021/acs.jpclett.0c02129) (abstract)
Alkamides and Piperamides as Potential Antivirals against the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), JM Gutierrez- Villagomez and T Campos-Garcia and J Molina-Torres and MG Lopez and J Vazquez-Martinez, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 8008-8016 (2020). (DOI: 10.1021/acs.jpclett.0c01685) (abstract)
Interfacial Properties of Water on Hydrogenated and Fluorinated Graphene Surfaces: Parametrization of Nonbonded Interactions, A Taqieddin and M Heiranian and NR Aluru, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 21467-21475 (2020). (DOI: 10.1021/acs.jpcc.0c05951) (abstract)
Nanostructures of Nafion Film at Platinum/Carbon Surface in Catalyst Layer of PEMFC: Molecular Dynamics Simulation Approach, H Kang and SH Kwon and R Lawler and JH Lee and G Doo and HT Kim and SD Yim and SS Jang and SG Lee, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 21386-21395 (2020). (DOI: 10.1021/acs.jpcc.0c03651) (abstract)
Characterization of Aqueous Lower-Polarity Solvation Shells Around Amphiphilic 2,2,6,6-Tetramethylpiperidine-1-oxyl Radicals in Water, J Hunold and J Eisermann and M Brehm and D Hinderberger, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 8601-8609 (2020). (DOI: 10.1021/acs.jpcb.0c04863) (abstract)
Bragg coherent imaging of nanoprecipitates: role of superstructure reflections, M Dupraz and SJ Leake and MI Richard, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 53, 1353-1369 (2020). (DOI: 10.1107/S1600576720011358) (abstract)
Topological origin of strain induced damage of multi-network elastomers by bond breaking, YK Yin and N Bertin and YM Wang and ZN Bao and W Cai, EXTREME MECHANICS LETTERS, 40, 100883 (2020). (DOI: 10.1016/j.eml.2020.100883) (abstract)
Coarse-grained modeling of nanocellulose network towards understanding the mechanical performance, ZF Li and WJ Xia, EXTREME MECHANICS LETTERS, 40, 100942 (2020). (DOI: 10.1016/j.eml.2020.100942) (abstract)
Dimensionality effects in crystal plasticity, from 3D silicon to 2D silicene, E Dontsova and R Ballarini and BI Yakobson, EXTREME MECHANICS LETTERS, 40, 100892 (2020). (DOI: 10.1016/j.eml.2020.100892) (abstract)
Effect of surface topography on anisotropic friction of graphene layers, MD Ding and Y Cong and RY Li and F Xu, EXTREME MECHANICS LETTERS, 40, 100988 (2020). (DOI: 10.1016/j.eml.2020.100988) (abstract)
Monomolecular wire cutting of copper nanocolumns via carbyne, SW Cranford, EXTREME MECHANICS LETTERS, 40, 100922 (2020). (DOI: 10.1016/j.eml.2020.100922) (abstract)
Tailoring nanocomposite interfaces with graphene to achieve high strength and toughness, NN Song and Z Gao and XD Li, SCIENCE ADVANCES, 6, eaba7016 (2020). (DOI: 10.1126/sciadv.aba7016) (abstract)
Machine learning for metallurgy II. A neural-network potential for magnesium, M Stricker and BL Yin and E Mak and WA Curtin, PHYSICAL REVIEW MATERIALS, 4, 103602 (2020). (DOI: 10.1103/PhysRevMaterials.4.103602) (abstract)
Machine learning for metallurgy I. A neural-network potential for Al- Cu, D Marchand and A Jain and A Glensk and WA Curtin, PHYSICAL REVIEW MATERIALS, 4, 103601 (2020). (DOI: 10.1103/PhysRevMaterials.4.103601) (abstract)
Mechanistic basis of oxygen sensitivity in titanium, Y Chong and M Poschmann and RP Zhang and ST Zhao and MS Hooshmand and E Rothchild and DL Olmsted and JWM Jr and DC Chrzan and M Asta and AM Minor, SCIENCE ADVANCES, 6, eabc4060 (2020). (DOI: 10.1126/sciadv.abc4060) (abstract)
Dynamic behavior of droplets on confined porous substrates: A many-body dissipative particle dynamics study, H Chen and QC Nie and HC Fang, PHYSICS OF FLUIDS, 32, 102003 (2020). (DOI: 10.1063/5.0020471) (abstract)
Simulation of electrorheological plasmas with superthermal ion drift, D Kana and C Dietz and MH Thoma, PHYSICS OF PLASMAS, 27, 103703 (2020). (DOI: 10.1063/5.0010021) (abstract)
Improving the fracture property of polymer nanocomposites by employing nanoparticles as cross-linking points, GY Mu and HX Li and W Sun and HY Wu and YL Luo and YY Gao and XY Zhao and LQ Zhang, ENGINEERING FRACTURE MECHANICS, 237, 107229 (2020). (DOI: 10.1016/j.engfracmech.2020.107229) (abstract)
A theoretical and experimental study of castor oil-based inhibitor for corrosion inhibition of mild steel in acidic medium at elevated temperatures, A Farhadian and A Rahimi and N Safaei and A Shaabani and M Abdouss and A Alavi, CORROSION SCIENCE, 175, 108871 (2020). (DOI: 10.1016/j.corsci.2020.108871) (abstract)
Artificial neural network potential for gold clusters*, LZ Cao and PJ Wang and LW Sai and J Fu and XM Duan, CHINESE PHYSICS B, 29, 117304 (2020). (DOI: 10.1088/1674-1056/abc15d) (abstract)
Recovery of Scratch Grooves in Ti-6Al-4V Alloy Caused by Reversible Phase Transformations, AR Shugurov and AV Panin and AI Dmitriev and AY Nikonov, METALS, 10, 1332 (2020). (DOI: 10.3390/met10101332) (abstract)
Investigation of Interface Thermal Resistance between Polymer and Mold Insert in Micro-Injection Molding by Non-Equilibrium Molecular Dynamics, C Weng and JW Li and J Lai and JW Liu and H Wang, POLYMERS, 12, 2409 (2020). (DOI: 10.3390/polym12102409) (abstract)
Predicting Cytotoxicity of Metal Oxide Nanoparticles Using Isalos Analytics Platform, AG Papadiamantis and J Janes and E Voyiatzis and L Sikk and J Burk and P Burk and A Tsoumanis and MK Ha and TH Yoon and E Valsami-Jones and I Lynch and G Melagraki and K Tamm and A Afantitis, NANOMATERIALS, 10, 2017 (2020). (DOI: 10.3390/nano10102017) (abstract)
Expansion of Intrinsically Disordered Proteins Increases the Range of Stability of Liquid-Liquid Phase Separation, A Garaizar and I Sanchez- Burgos and R Collepardo-Guevara and JR Espinosa, MOLECULES, 25, 4705 (2020). (DOI: 10.3390/molecules25204705) (abstract)
Stacking Interactions of Poly Para-Phenylene Vinylene Oligomers with Graphene and Single-Walled Carbon Nanotubes: A Molecular Dynamics Approach, NA Dagadu and S Ajori and YD Bensah and K Kan-Dapaah and SK Armah and B Onwona-Agyeman and A Yaya, MOLECULES, 25, 4812 (2020). (DOI: 10.3390/molecules25204812) (abstract)
The Effect of Strain Rate on the Deformation Processes of NC Gold with Small Grain Size, JL Liu and XF Fan and YF Shi and DJ Singh and WT Zheng, CRYSTALS, 10, 858 (2020). (DOI: 10.3390/cryst10100858) (abstract)
PyOIF: Computational tool for modelling of multi-cell flows in complex geometries, I Jancigova and K Kovalcikova and R Weeber and I Cimrak, PLOS COMPUTATIONAL BIOLOGY, 16, e1008249 (2020). (DOI: 10.1371/journal.pcbi.1008249; 10.1371/journal.pcbi.1008249.r001; 10.1371/journal.pcbi.1008249.r002; 10.1371/journal.pcbi.1008249.r003; 10.1371/journal.pcbi.1008249.r004; 10.1371/journal.pcbi.1008249.r001; 10.1371/journal.pcbi.1008249.r002; 10.1371/journal.pcbi.1008249.r003; 10.1371/journal.pcbi.1008249.r004) (abstract)
A computational study of the mixed-mode crack behavior by molecular dynamics method and the multi - Parameter crack field description of classical fracture mechanics, L Stepanova and S Bronnikov, THEORETICAL AND APPLIED FRACTURE MECHANICS, 109, 102691 (2020). (DOI: 10.1016/j.tafmec.2020.102691) (abstract)
Multi-scale numerical simulation of fracture behavior of nickel- aluminum alloy by coupled molecular dynamics and cohesive finite element method (CFEM), J Ding and HR Zheng and Y Tian and X Huang and K Song and SQ Lu and XG Zeng and WS Ma, THEORETICAL AND APPLIED FRACTURE MECHANICS, 109, 102735 (2020). (DOI: 10.1016/j.tafmec.2020.102735) (abstract)
Wall Slip Behaviour of Polymers Based on Molecular Dynamics at the Micro/Nanoscale and Its Effect on Interface Thermal Resistance, Y Lou and G Wu and YF Feng, POLYMERS, 12, 2182 (2020). (DOI: 10.3390/polym12102182) (abstract)
Molecular dynamics simulations of the diffusion characteristics on the Fe-W interfaces system, J Wei and C Xu and P Li and HQ Deng and SF Xiao and WY Hu, FUSION ENGINEERING AND DESIGN, 159, 111850 (2020). (DOI: 10.1016/j.fusengdes.2020.111850) (abstract)
Local thickness and composition measurements from scanning convergent- beam electron diffraction of a binary non-crystalline material obtained by a pixelated detector, K Nakazawa and K Mitsuishi and K Shibata and S Amma and T Mizoguchi, ULTRAMICROSCOPY, 217, 113077 (2020). (DOI: 10.1016/j.ultramic.2020.113077) (abstract)
Adhesive wear law at the single asperity level, K Zhao and R Aghababaei, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 143, 104069 (2020). (DOI: 10.1016/j.jmps.2020.104069) (abstract)
Surface specificity and mechanistic pathway of de-fluorination of C60F48 on coinage metals, R Palacios-Rivera and DC Malaspina and N Tessler and O Solomeshch and J Faraudo and E Barrena and C Ocal, NANOSCALE ADVANCES, 2, 4529-4538 (2020). (DOI: 10.1039/d0na00513d) (abstract)
Computational approaches for inferring 3D conformations of chromatin from chromosome conformation capture data, D Meluzzi and G Arya, METHODS, 181, 24-34 (2020). (DOI: 10.1016/j.ymeth.2019.08.008) (abstract)
Understanding the role of Nanomorphology on Resistance Evolution in the Hybrid Form-Fuse Process for Conformal Electronics, H Devaraj and HJ Hwang and R Malhotra, JOURNAL OF MANUFACTURING PROCESSES, 58, 1088-1102 (2020). (DOI: 10.1016/j.jmapro.2020.08.066) (abstract)
A Molecular Dynamics Study of Primary Production from Shale Organic Pores, F Perez and D Devegowda, SPE JOURNAL, 25, 2521-2533 (2020). (abstract)
Particle-scale insight into soil arching under trapdoor condition, U Ali and M Otsubo and H Ebizuka and R Kuwano, SOILS AND FOUNDATIONS, 60, 1171-1188 (2020). (DOI: 10.1016/j.sandf.2020.06.011) (abstract)
Surface evolution of Janus Cu-Ag nanoparticles: Influence of atom arrangements and interface structures, MF Liang and ZY Xiong and YM Hu and YL Liu and T Shen and SH Sun and Y Zhu, FUNCTIONAL MATERIALS LETTERS, 13, 2050037 (2020). (DOI: 10.1142/S179360472050037X) (abstract)
Molecular-scale descriptions and experimental characterizations of nitrocellulose soaked in pure liquid ethanol or diethyl ether respectively at room temperature, PG Liu and RC Sun and PH Sui and S Gao and ZC Feng and GW Zou and H Qi, MATERIALS RESEARCH EXPRESS, 7, 105101 (2020). (DOI: 10.1088/2053-1591/abbaf8) (abstract)
Mechanical properties of graphene oxide: The impact of functional groups, M Tavakol and A Montazeri and SH Aboutalebi and R Asgari, APPLIED SURFACE SCIENCE, 525, 146554 (2020). (DOI: 10.1016/j.apsusc.2020.146554) (abstract)
Shear exfoliation synthesis of large-scale graphene-reinforced nano fibers, J Joyner and B Javvaji and PS Owuor and P Raghavan and D Salpekar and T Tsafack and S Bhowmick and R Vajtai and DR Mahapatra and CS Tiwary and PM Ajayan, CARBON, 166, 405-413 (2020). (DOI: 10.1016/j.carbon.2020.05.009) (abstract)
Multivalent Assembly of Flexible Polymer Chains into Supramolecular Nanofibers, CB Cooper and JHO Kang and YK Yin and ZA Yu and HC Wu and S Nikzad and Y Ochiai and HP Yan and W Cai and ZN Bao, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 16814-16824 (2020). (DOI: 10.1021/jacs.0c07651) (abstract)
Synthesis and Characterization of Zinc Phthalocyanine-Cellulose Nanocrystal (CNC) Conjugates: Toward Highly Functional CNCs, KM Alam and P Kumar and S Gusarov and AE Kobryn and AP Kalra and S Zeng and A Goswami and T Thundat and K Shankar, ACS APPLIED MATERIALS & INTERFACES, 12, 43992-44006 (2020). (DOI: 10.1021/acsami.0c07179) (abstract)
Homopolymer self-assembly of poly(propylene sulfone) hydrogels via dynamic noncovalent sulfone-sulfone bonding, FF Du and BF Qiao and TD Nguyen and MP Vincent and S Bobbala and SJ Yi and C Lescott and VP Dravid and M Olvera de la Cruz and EA Scott, NATURE COMMUNICATIONS, 11, 4896 (2020). (DOI: 10.1038/s41467-020-18657-5) (abstract)
Progressive Molecular Rearrangement and Heat Generation of Amorphous Polyethene Under Sliding Friction: Insight from the United-Atom Molecular Dynamics Simulations, YB Qang and WQ Wu and J Lu and BY Jiang and G Ziegmann, LANGMUIR, 36, 11303-11315 (2020). (DOI: 10.1021/acs.langmuir.0c01949) (abstract)
Mechanical Properties and Microstructure of Reinforced Passivation Film: A Reactive Molecular Dynamics Study, LQ Wang and MM Li and ZP Li and XQ Xu and MH Wang and P Wang and XX Hu and Y Zhang and XP Wang, FRONTIERS IN MATERIALS, 7, 523126 (2020). (DOI: 10.3389/fmats.2020.523126) (abstract)
Tracer diffusion in crowded solutions of sticky polymers, TPO Nogueira and HO Frota and F Piazza and JR Bordin, PHYSICAL REVIEW E, 102, 032618 (2020). (DOI: 10.1103/PhysRevE.102.032618) (abstract)
Gaussian approximation potentials for body-centered-cubic transition metals, J Byggmastar and K Nordlund and F Djurabekova, PHYSICAL REVIEW MATERIALS, 4, 093802 (2020). (DOI: 10.1103/PhysRevMaterials.4.093802) (abstract)
Structure and vibrational properties of sodium silicate glass surfaces, Z Zhang and S Ispas and W Kob, JOURNAL OF CHEMICAL PHYSICS, 153, 124503 (2020). (DOI: 10.1063/5.0019514) (abstract)
Translational and rotational dynamics of a self-propelled Janus probe in crowded environments, L Theeyancheri and S Chaki and N Samanta and R Goswami and R Chelakkot and R Chakrabarti, SOFT MATTER, 16, 8482-8491 (2020). (DOI: 10.1039/d0sm00339e) (abstract)
Data-driven coarse-grained modeling of polymers in solution with structural and dynamic properties conserved, S Wang and Z Ma and WX Pan, SOFT MATTER, 16, 8330-8344 (2020). (DOI: 10.1039/d0sm01019g) (abstract)
Can crosslinking improve both CO2 permeability and plasticization resistance in 6FDA-pBAPS/DABA copolyimides?, M Balcik and S Velioglu and SB Tantekin-Ersolmaz and MG Ahunbay, POLYMER, 205, 122789 (2020). (DOI: 10.1016/j.polymer.2020.122789) (abstract)
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Molecular dynamics simulation of soot formation during diesel combustion with oxygenated fuel addition, C Chen and X Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 20829-20836 (2020). (DOI: 10.1039/d0cp01917h) (abstract)
Investigating the validity of Schrage relationships for water using molecular dynamics simulations, A Chandra and P Keblinski, JOURNAL OF CHEMICAL PHYSICS, 153, 124505 (2020). (DOI: 10.1063/5.0018726) (abstract)
Fragility and correlated dynamics in supercooled liquids, A Banerjee and DJ Wales, JOURNAL OF CHEMICAL PHYSICS, 153, 124501 (2020). (DOI: 10.1063/5.0015091) (abstract)
Molecular dynamics simulation of soundwave propagation in a simple fluid, Y Asano and H Watanabe and H Noguchi, JOURNAL OF CHEMICAL PHYSICS, 153, 124504 (2020). (DOI: 10.1063/5.0024150) (abstract)
Intrinsic and extrinsic effects on the brittle-to-ductile transition in metallic glasses, X Yuan and D Sopu and F Moitzi and KK Song and J Eckert, JOURNAL OF APPLIED PHYSICS, 128, 125102 (2020). (DOI: 10.1063/5.0020201) (abstract)
Modeling nonlocal electron-phonon coupling in organic crystals using interpolative maps: The spectroscopy of crystalline pentacene and 7,8,15,16-tetraazaterrylene, SE Strong and NJ Hestand, JOURNAL OF CHEMICAL PHYSICS, 153, 124113 (2020). (DOI: 10.1063/5.0021731) (abstract)
Effective mass path integral simulations of quasiparticles in condensed phases, RC Remsing and JE Bates, JOURNAL OF CHEMICAL PHYSICS, 153, 121104 (2020). (DOI: 10.1063/5.0020555) (abstract)
Abnormal orderly transformation in supercooled state of an Al-based alloy, JJ Han and CP Wang and SY Yang and Y Lu and XJ Liu, PHYSICAL REVIEW MATERIALS, 4, 093608 (2020). (DOI: 10.1103/PhysRevMaterials.4.093608) (abstract)
Localization model description of the interfacial dynamics of crystalline Cu and Cu64Zr36 metallic glass films, G Mahmud and H Zhang and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 153, 124508 (2020). (DOI: 10.1063/5.0022937) (abstract)
Compositional and structural origins of radiation damage mitigation in high-entropy alloys, MA Cusentino and MA Wood and R Dingreville, JOURNAL OF APPLIED PHYSICS, 128, 125904 (2020). (DOI: 10.1063/5.0024014) (abstract)
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Should Sea-Ice Modeling Tools Designed for Climate Research Be Used for Short-Term Forecasting?, E Hunke and R Allard and P Blain and E Blockley and D Feltham and T Fichefet and G Garric and R Grumbine and JF Lemieux and T Rasmussen and M Ribergaard and A Roberts and A Schweiger and S Tietsche and B Tremblay and M Vancoppenolle and JL Zhang, CURRENT CLIMATE CHANGE REPORTS, 6, 121-136 (2020). (DOI: 10.1007/s40641-020-00162-y) (abstract)
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Nickel Impurities in the Solid-Electrolyte Interphase of Lithium-Metal Anodes Revealed by Cryogenic Electron Microscopy, RA Vila and W Huang and Y Cui, CELL REPORTS PHYSICAL SCIENCE, 1, 100188 (2020). (DOI: 10.1016/j.xcrp.2020.100188) (abstract)
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Divergent Transcription of the Nkx2-5 Locus Generates Two Enhancer RNAs with Opposing Functions, I Salamon and S Serio and S Bianco and C Pagiatakis and S Crasto and AM Chiariello and M Conte and P Cattaneo and L Fiorillo and A Felicetta and E di Pasquale and P Kunderfranco and M Nicodemi and R Papait and G Condorelli, ISCIENCE, 23 (2020). (DOI: 10.1016/j.isci.2020.101539) (abstract)
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SEM-Drude Model for the Accurate and Efficient Simulation of MgCl2-KCl Mixtures in the Condensed Phase, S Sharma and MS Emerson and F Wu and HM Wang and EJ Maginn and CJ Margulis, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 7832-7842 (2020). (DOI: 10.1021/acs.jpca.0c06721) (abstract)
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Tailoring the Nanostructure of Graphene as an Oil-Based Additive: toward Synergistic Lubrication with an Amorphous Carbon Film, XW Li and DK Zhang and XW Xu and KR Lee, ACS APPLIED MATERIALS & INTERFACES, 12, 43320-43330 (2020). (DOI: 10.1021/acsami.0c12890) (abstract)
Cation Selectivity in Capacitive Deionization: Elucidating the Role of Pore Size, Electrode Potential, and Ion Dehydration, MR Ceron and F Aydin and SA Hawks and DI Oyarzun and CK Loeb and A Deinhart and C Zhan and TA Pham and M Stadermann and PG Campbell, ACS APPLIED MATERIALS & INTERFACES, 12, 42644-42652 (2020). (DOI: 10.1021/acsami.0c07903) (abstract)
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NiAl thin film growth on Ni(001) substrate using molecular dynamics simulations, H El Azrak and A Hassani and K Sbiaai and A Hasnaoui, EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS, 91, 30301 (2020). (DOI: 10.1051/epjap/2020200186) (abstract)
Kinetic concepts and local failure in the interfacial shear strength of epoxy-graphene nanocomposites, SV Kallivokas and AP Sgouros and DN Theodorou, PHYSICAL REVIEW E, 102, 030501 (2020). (DOI: 10.1103/PhysRevE.102.030501) (abstract)
Coupling effects in electromechanical ion transport in graphene nanochannels, YK Jin and TN Ng and R Tao and S Luo and Y Su and ZG Li, PHYSICAL REVIEW E, 102, 033112 (2020). (DOI: 10.1103/PhysRevE.102.033112) (abstract)
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Molecular View of Cavitation in Model-Solvated Polymer Networks, ZY Ye and RA Riggleman, MACROMOLECULES, 53, 7825-7834 (2020). (DOI: 10.1021/acs.macromol.0c00994) (abstract)
Structural Electrolytes Based on Epoxy Resins and Ionic Liquids: A Molecular-Level Investigation, B Demir and KY Chan and DJ Searles, MACROMOLECULES, 53, 7635-7649 (2020). (DOI: 10.1021/acs.macromol.0c00824) (abstract)
A Database of Porous Rigid Amorphous Materials, R Thyagarajan and DS Sholl, CHEMISTRY OF MATERIALS, 32, 8020-8033 (2020). (DOI: 10.1021/acs.chemmater.0c03057) (abstract)
Investigation of Indenter-Size-Dependent Nanoplasticity of Silicon by Molecular Dynamics Simulation, JP Sun and BQ Xu and XR Zhuo and J Han and ZQ Yang and JH Jiang and AB Ma and GS Wu and PK Chu, ACS APPLIED ELECTRONIC MATERIALS, 2, 3039-3047 (2020). (DOI: 10.1021/acsaelm.0c00659) (abstract)
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The Role of Dimer Formation in the Nucleation of Superlattice Transformations and Its Impact on Disorder, IY Chen and JC daSilva and DM Balazs and MA Smeaton and LF Kourkoutis and T Hanrath and P Clancy, ACS NANO, 14, 11431-11441 (2020). (DOI: 10.1021/acsnano.0c03800) (abstract)
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Modeling Intrinsic Wrinkles in Graphene and Their Effects on the Mechanical Properties, WQ Zhu and Y Liu and XD Wei, JOM, 72, 3987-3992 (2020). (DOI: 10.1007/s11837-020-04371-6) (abstract)
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Sodium diffusion in ionic liquid-based electrolytes for Na-ion batteries: the effect of polarizable force fields, A Massaro and J Avila and K Goloviznina and I Rivalta and C Gerbaldi and M Pavone and MFC Gomes and AAH Padua, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 20114-20122 (2020). (DOI: 10.1039/d0cp02760j) (abstract)
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Designing high thermal conductivity of cross-linked epoxy resin via molecular dynamics simulations, R Huo and ZY Zhang and N Athir and YH Fan and J Liu and L Shi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 19735-19745 (2020). (DOI: 10.1039/d0cp02819c) (abstract)
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Structural properties and thermal stability of multi-walled black phosphorene nanotubes and their operation as temperature driven nanorotors, G Cuba-Supanta and HN Fernandez-Escamilla and J Guerrero- Sanchez and J Rojas-Tapia and N Takeuchi, NANOSCALE, 12, 18313-18321 (2020). (DOI: 10.1039/d0nr03815f) (abstract)
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The coalescence behavior of water and ethanol droplets: A molecular dynamic study, Y Que and S Tian and MX Li and XY Dai, MODERN PHYSICS LETTERS B, 34, 2050280 (2020). (DOI: 10.1142/S0217984920502802) (abstract)
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Investigations into the role of water concentration on mechanical behavior and nanomechanics ofBombyx morisilk fibroin using molecular dynamics simulations, M Patel and DK Dubey and SP Singh, JOURNAL OF MATERIALS SCIENCE, 55, 17019-17045 (2020). (DOI: 10.1007/s10853-020-05249-3) (abstract)
Large-Scale Topological Changes Restrain Malignant Progression in Colorectal Cancer, SE Johnstone and A Reyes and YF Qi and C Adriaens and E Hegazi and K Pelka and JH Chen and LLS Zou and Y Drier and V Hecht and N Shoresh and MK Selig and CA Lareau and S Iyer and SC Nguyen and EF Joyce and N Hacohen and RA Irizarry and B Zhang and MJ Aryee and BE Bernstein, CELL, 182, 1474-+ (2020). (DOI: 10.1016/j.cell.2020.07.030) (abstract)
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Molecular Dynamics Simulations of Aqueous Nonionic Surfactants on a Carbonate Surface, S Das and F Khabaz and Q Nguyen and RT Bonnecaze, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 8158-8166 (2020). (DOI: 10.1021/acs.jpcb.0c03997) (abstract)
Thermodynamics, Dynamics, and Rheology of Fuel Surrogates: Application of the Time-Temperature Superposition Principle in Molecular Dynamics Simulations, A Perego and F Khabaz, ENERGY & FUELS, 34, 10631-10640 (2020). (DOI: 10.1021/acs.energyfuels.0c01183) (abstract)
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Quantitatively Predicting Impact of Structural Flexibility on Molecular Diffusion in Small Pore Metal-Organic Frameworks-A Molecular Dynamics Study of Hypothetical ZIF-8 Polymorphs, C Han and YH Yang and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 20203-20212 (2020). (DOI: 10.1021/acs.jpcc.0c05942) (abstract)
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Archimedean Tessellation Found by the Variation of Building Blocks' and Linkers' Geometry: In Silico Investigations, L Baran and W Rzysko and S Szajnar, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 20101-20108 (2020). (DOI: 10.1021/acs.jpcc.0c05137) (abstract)
SARS-CoV-2 Virion Stabilization by Zn Binding, S Morante and G La Penna and G Rossi and F Stellato, FRONTIERS IN MOLECULAR BIOSCIENCES, 7, 222 (2020). (DOI: 10.3389/fmolb.2020.00222) (abstract)
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The effects of interface layer in LZ/YSZ coupled system during thermal transportation at elevated temperatures: A molecular dynamics simulation study, XZ Wang and S Pilla and JW Che and QY Chen and JJ Linghu, CHEMICAL PHYSICS LETTERS, 755, 137788 (2020). (DOI: 10.1016/j.cplett.2020.137788) (abstract)
The phase transition of rapidly super-cooled Tungsten under 100 GPa, XZ Deng and L Lang and YF Mo and ZA Tian and WY Hu, CHEMICAL PHYSICS LETTERS, 755, 137789 (2020). (DOI: 10.1016/j.cplett.2020.137789) (abstract)
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Antiphase Boundaries Constitute Fast Cation Diffusion Paths in SrTiO(3)Memristive Devices, T Heisig and J Kler and HC Du and C Baeumer and F Hensling and M Glss and M Moors and A Locatelli and TO Mentes and F Genuzio and J Mayer and RA De Souza and R Dittmann, ADVANCED FUNCTIONAL MATERIALS, 30, 2004118 (2020). (DOI: 10.1002/adfm.202004118) (abstract)
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Effects of temperature and intrinsic structural defects on mechanical properties and thermal conductivities of InSe monolayers, VT Pham and TH Fang, SCIENTIFIC REPORTS, 10, 15082 (2020). (DOI: 10.1038/s41598-020-72162-9) (abstract)
Molecular dynamics simulation on the deformation mechanism of monocrystalline and nano-twinned TiN under nanoindentation, P Liu and JP Xie and AQ Wang and DQ Ma and ZP Mao, MATERIALS CHEMISTRY AND PHYSICS, 252, 123263 (2020). (DOI: 10.1016/j.matchemphys.2020.123263) (abstract)
Molecular mechanisms of thermal instability in hybrid perovskite light absorbers for photovoltaic solar cells, MC Wang and V Vasudevan and SC Lin and J Jasieniak and SP Russo and N Birbilis and NV Medhekar, JOURNAL OF MATERIALS CHEMISTRY A, 8, 17765-17779 (2020). (DOI: 10.1039/d0ta05356b) (abstract)
Efficient Kr/Xe separation from triangular g-C(3)N(4)nanopores, a simulation study, MT Vahdat and D Campi and N Colonna and LF Villalobos and N Marzari and KV Agrawal, JOURNAL OF MATERIALS CHEMISTRY A, 8, 17747-17755 (2020). (DOI: 10.1039/d0ta03071f) (abstract)
Unravelling the structural complexity and photophysical properties of adamantyl-based layered hybrid perovskites, F Jahanbakhshi and M Mladenovic and E Kneschaurek and L Merten and MC Gelvez-Rueda and P Ahlawat and Y Li and A Ducinskas and A Hinderhofer and MI Dar and W Tress and B Carlsen and A Ummadisingu and SM Zakeeruddin and A Hagfeldt and F Schreiber and FC Grozema and U Rothlisberger and JV Milic and M Graetzel, JOURNAL OF MATERIALS CHEMISTRY A, 8, 17732-17740 (2020). (DOI: 10.1039/d0ta05022a) (abstract)
Atomic structure causing an obvious difference in thermal conductance at the Pd-H2O interface: a molecular dynamics simulation, SC Li and Y Chen and JH Zhao and CL Wang and N Wei, NANOSCALE, 12, 17870-17879 (2020). (DOI: 10.1039/d0nr04594b) (abstract)
Remarkably high thermal-driven MoS(2)grain boundary migration mobility and its implications on defect healing, XJ Liu and ZG Yu and G Zhang and YW Zhang, NANOSCALE, 12, 17746-17753 (2020). (DOI: 10.1039/d0nr03871g) (abstract)
On-the-fly determination of active region centers in adaptive- partitioning QM/MM, ZH Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 19307-19317 (2020). (DOI: 10.1039/d0cp03034a) (abstract)
Homogeneous nucleation of carbon dioxide in supersonic nozzles I: experiments and classical theories, KK Dingilian and R Halonen and V Tikkanen and B Reischl and H Vehkamaki and BE Wyslouzil, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 19282-19298 (2020). (DOI: 10.1039/d0cp02279a) (abstract)
Lithium, sodium and magnesium ion conduction in solid state mixed polymer electrolytes, AB Puthirath and T Tsafack and S Patra and P Thakur and N Chakingal and SK Saju and A Baburaj and K Kato and G Babu and TN Narayanan and PM Ajayan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 19108-19119 (2020). (DOI: 10.1039/d0cp02609c) (abstract)
Thermal transport and spin-dependent Seebeck effect in parallel step- like zigzag graphene nanoribbon junctions, XY Tan and LL Liu and GF Du and HH Fu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 19100-19107 (2020). (DOI: 10.1039/d0cp02732d) (abstract)
Universal Effect of Excitation Dispersion on the Heat Capacity and Gapped States in Fluids, NP Kryuchkov and LA Mistryukova and AV Sapelkin and VV Brazhkin and SO Yurchenko, PHYSICAL REVIEW LETTERS, 125, 125501 (2020). (DOI: 10.1103/PhysRevLett.125.125501) (abstract)
Phase transitions on non-uniformly curved surfaces: coupling between phase and location, JO Law and JM Dean and MA Miller and H Kusumaatmaja, SOFT MATTER, 16, 8069-8077 (2020). (DOI: 10.1039/d0sm00652a) (abstract)
Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation, S Menon and GD Leines and R Drautz and J Rogal, JOURNAL OF CHEMICAL PHYSICS, 153, 104508 (2020). (DOI: 10.1063/5.0017575) (abstract)
Effects of grain boundary structures on primary radiation damage and radiation-induced segregation in austenitic stainless steel, J Gao and FD Chen and XB Tang and GJ Ge and JW Lin and SK Shen, JOURNAL OF APPLIED PHYSICS, 128, 105304 (2020). (DOI: 10.1063/5.0016404) (abstract)
Shear localization in molecular crystal cyclotetramethylene- tetranitramine (beta-HMX): Constitutive behavior of the shear band, M Khan and CR Picu, JOURNAL OF APPLIED PHYSICS, 128, 105902 (2020). (DOI: 10.1063/5.0020561) (abstract)
Heteroatom-Rich Porous Carbons Derived from Nontoxic Green Organic Crystals for High-Performance Symmetric and Asymmetric Supercapacitors with Aqueous/Gel Electrolyte, MM Wang and KH Han and JH Qi and JX Li and ZC Teng and JG Zhang, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 8, 13634-13647 (2020). (DOI: 10.1021/acssuschemeng.0c03267) (abstract)
Influence of substrate on ultrafast water transport property of multilayer graphene coatings, TC Kueh and H Yu and A Soh and HA Wu and YM Hung, NANOTECHNOLOGY, 31, 375704 (2020). (DOI: 10.1088/1361-6528/ab9864) (abstract)
Signature of local stress states in the deformation behavior of metallic glasses, XL Bian and D Sopu and G Wang and BA Sun and J Bednarcik and C Gammer and QJ Zhai and J Eckert, NPG ASIA MATERIALS, 12, 59 (2020). (DOI: 10.1038/s41427-020-00241-4) (abstract)
Stacking fault formation created by plastic deformation at low temperature and small scales in silicon, L Pizzagalli and J Godet and S Brochard and HJ Gotsis and T Albaret, PHYSICAL REVIEW MATERIALS, 4, 093603 (2020). (DOI: 10.1103/PhysRevMaterials.4.093603) (abstract)
Emergent Elasticity in Amorphous Solids, JN Nampoothiri and YQ Wang and K Ramola and J Zhang and S Bhattacharjee and B Chakraborty, PHYSICAL REVIEW LETTERS, 125, 118002 (2020). (DOI: 10.1103/PhysRevLett.125.118002) (abstract)
The Intrinsic Structural Resistance of a Grain Boundary to Transverse Ionic Conduction, AR Genreith-Schriever and JP Parras and HJ Heelweg and RA De Souza, CHEMELECTROCHEM, 7, 4718-4723 (2020). (DOI: 10.1002/celc.202000773) (abstract)
The effects of stacking mode and thickness on the frictional behaviour of multilayer silicene, C Qian and JG Wang, RSC ADVANCES, 10, 33129-33136 (2020). (DOI: 10.1039/d0ra05282e) (abstract)
Efficient recursive Adams-Bashforth methods in molecular dynamics simulations of N-body systems interacting through pairwise potentials, J Marti and B Diaz, MOLECULAR SIMULATION, 46, 1248-1254 (2020). (DOI: 10.1080/08927022.2020.1815730) (abstract)
Design, Synthesis, and Characterization of Metal-Organic Frameworks for Enhanced Sorption of Chemical Warfare Agent Simulants (vol 123, pg 19748, 2019), JP Ruffley and I Goodenough and TY Luo and M Richard and E Borguet and NL Rosi and JK Johnson, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 19873-19873 (2020). (DOI: 10.1021/acs.jpcc.0c07650) (abstract)
On Self-Limiting Rotation and Diffusion Mechanisms during Sintering of Silver Nanowires, MN Jahangir and H Devaraj and R Malhotra, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 19849-19857 (2020). (DOI: 10.1021/acs.jpcc.0c05716) (abstract)
Crystal Nucleation Kinetics in Supercooled Germanium: MD Simulations versus Experimental Data, AO Tipeev and ED Zanotto and JP Rino, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 7979-7988 (2020). (DOI: 10.1021/acs.jpcb.0c05480) (abstract)
Ionic Liquids as Extractants for Nanoplastics, R Elfgen and S Gehrke and O Holloczki, CHEMSUSCHEM, 13, 5449-5459 (2020). (DOI: 10.1002/cssc.202001749) (abstract)
Interfacial Layering in the Electric Double Layer of Ionic Liquids, JP de Souza and ZAH Goodwin and M McEldrew and AA Kornyshev and MZ Bazant, PHYSICAL REVIEW LETTERS, 125, 116001 (2020). (DOI: 10.1103/PhysRevLett.125.116001) (abstract)
Atomistic Simulation of Nano-Rolling Process for Nanocrystalline Tungsten, KV Reddy and S Pal, JOM, 72, 3977-3986 (2020). (DOI: 10.1007/s11837-020-04337-8) (abstract)
An Implicit-Solvent Model for the Interfacial Configuration of Colloidal Nanoparticles and Application to the Self-Assembly of Truncated Cubes, U Gupta and FA Escobedo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 5866-5875 (2020). (DOI: 10.1021/acs.jctc.0c00283) (abstract)
An Iterative Fragment Scheme for the ACKS2 Electronic Polarization Model: Application to Molecular Dimers and Chains, P Gutlein and J Blumberger and H Oberhofer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 5723-5735 (2020). (DOI: 10.1021/acs.jctc.0c00151) (abstract)
Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube, KH Shi and YF Shen and EE Santiso and KE Gubbins, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 5548-5561 (2020). (DOI: 10.1021/acs.jctc.0c00607) (abstract)
Local self-motion of water through the Van Hove function, Y Shinohara and W Dmowski and T Iwashita and D Ishikawa and AQR Baron and T Egami, PHYSICAL REVIEW E, 102, 032604 (2020). (DOI: 10.1103/PhysRevE.102.032604) (abstract)
End-Adsorbing Chains in Polymer Brushes: Pathway to Highly Metastable Switchable Surfaces, M Koch and D Romeis and JU Sommer, MACROMOLECULES, 53, 7356-7368 (2020). (DOI: 10.1021/acs.macromol.0c01094) (abstract)
In situ Synthesizing Carbon-Based Film by Tribo-Induced Catalytic Degradation of Poly-alpha-Olefin Oil for Reducing Friction and Wear, X Xu and ZB Xu and JF Sun and GB Tang and FH Su, LANGMUIR, 36, 10555-10564 (2020). (DOI: 10.1021/acs.langmuir.0c01896) (abstract)
Enhanced carbon dioxide conversion at ambient conditions via a pore enrichment effect, W Zhou and QW Deng and GQ Ren and L Sun and L Yang and YM Li and D Zhai and YH Zhou and WQ Deng, NATURE COMMUNICATIONS, 11, 4481 (2020). (DOI: 10.1038/s41467-020-18154-9) (abstract)
All-atom molecular dynamics simulations of weak polyionic brushes: influence of charge density on the properties of polyelectrolyte chains, brush-supported counterions, and water molecules, HS Sachar and TH Pial and BS Chava and S Das, SOFT MATTER, 16, 7808-7822 (2020). (DOI: 10.1039/d0sm01000f) (abstract)
Single-molecule confinement with uniform electrodynamic nanofluidics, S Ghosh and N Karedla and I Gregor, LAB ON A CHIP, 20, 3249-3257 (2020). (DOI: 10.1039/d0lc00398k) (abstract)
Evolution of high-frequency Raman modes and their doping dependence in twisted bilayer MoS2, R Debnath and I Maity and R Biswas and V Raghunathan and M Jain and A Ghosh, NANOSCALE, 12, 17272-17280 (2020). (DOI: 10.1039/c9nr09897f) (abstract)
Development of interatomic potential for Al-Tb alloys using a deep neural network learning method, L Tang and ZJ Yang and TQ Wen and KM Ho and MJ Kramer and CZ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 18467-18479 (2020). (DOI: 10.1039/d0cp01689f) (abstract)
Machine Learning-Based Detection of Graphene Defects with Atomic Precision, BW Zheng and GX Gu, NANO-MICRO LETTERS, 12, 181 (2020). (DOI: 10.1007/s40820-020-00519-w) (abstract)
A theoretical study on three long-range interactions between two nanoparticles under the humid condition, AP Hua and JH Zhu and J Ma and JH Zhao, JOURNAL OF APPLIED PHYSICS, 128, 095107 (2020). (DOI: 10.1063/5.0020044) (abstract)
Seeding method for ice nucleation under shear, A Goswami and IS Dalal and JK Singh, JOURNAL OF CHEMICAL PHYSICS, 153, 094502 (2020). (DOI: 10.1063/5.0021206) (abstract)
Room temperature dynamic indentation response of partially crystallized Zr-Cu metallic glass, KSNS Idury and P Rastogi and RL Narayan and N Singh and KR Ravi and BS Murty and J Bhatt, JOURNAL OF ALLOYS AND COMPOUNDS, 834, 155161 (2020). (DOI: 10.1016/j.jallcom.2020.155161) (abstract)
Understanding the Dehydrogenation Pathways of Ammonium Octahydrotriborate (NH4B3H8) by Molecular Dynamics Simulations with the Reactive Force Field (ReaxFF), P Gao and J Zhang, ADVANCED THEORY AND SIMULATIONS, 3, 2000139 (2020). (DOI: 10.1002/adts.202000139) (abstract)
An ESCRT-III Polymerization Sequence Drives Membrane Deformation and Fission, AK Pfitzner and V Mercier and XY Jiang and JM von Filseck and B Baum and A Saric and A Roux, CELL, 182, 1140-+ (2020). (DOI: 10.1016/j.cell.2020.07.021) (abstract)
Combined Small-Angle Neutron Scattering, Diffusion NMR, and Molecular Dynamics Study of a Eutectogel: Illuminating the Dynamical Behavior of Glyceline Confined in Bacterial Cellulose Gels, CJ Smith and DV Wagle and N Bhawawet and S Gehrke and O Holloczki and SV Pingali and H O'Neill and GA Baker, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 7647-7658 (2020). (DOI: 10.1021/acs.jpcb.0c04916) (abstract)
Using Molecular Simulation to Compute Transport Coefficients of Molecular Gases, XP Wang and S Ramirez-Hinestrosa and D Frenkel, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 7636-7646 (2020). (DOI: 10.1021/acs.jpcb.0c04462) (abstract)
Molecular Features of Reline and Homologous Deep Eutectic Solvents Contributing to Nonideal Mixing Behavior, O Shayestehpour and S Zahn, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 7586-7597 (2020). (DOI: 10.1021/acs.jpcb.0c03091) (abstract)
An Atomistic Study of the Stress Corrosion Cracking in Graphene, MSR Elapolu and A Tabarraei, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 7060-7070 (2020). (DOI: 10.1021/acs.jpca.0c04758) (abstract)
Supertough Lignin Hydrogels with Multienergy Dissipative Structures and Ultrahigh Antioxidative Activities, XY You and XL Wang and HJ Zhang and KP Cui and AK Zhang and LP Wang and C Yadav and XP Li, ACS APPLIED MATERIALS & INTERFACES, 12, 39892-39901 (2020). (DOI: 10.1021/acsami.0c10657) (abstract)
A Revisited Mechanism of the Graphite-to-Diamond Transition at High Temperature, SC Zhu and XZ Yan and J Liu and AR Oganov and Q Zhu, MATTER, 3, 864-878 (2020). (DOI: 10.1016/j.matt.2020.05.013) (abstract)
Optimal number of faces for fast self-folding kirigami, HPM Melo and CS Dias and NAM Araujo, COMMUNICATIONS PHYSICS, 3, 154 (2020). (DOI: 10.1038/s42005-020-00423-0) (abstract)
Effect of Electric Potential and Chain Length on Tribological Performances of Ionic Liquids as Additives for Aqueous Systems and Molecular Dynamics Simulations, R Dong and LY Bao and QL Yu and Y Wu and ZF Ma and JY Zhang and MR Cai and F Zhou and WM Liu, ACS APPLIED MATERIALS & INTERFACES, 12, 39910-39919 (2020). (DOI: 10.1021/acsami.0c11016) (abstract)
Giant Effect of Negative Compressibility in a Water-Porous Metal-CO2 System for Sensing Applications, A Anagnostopoulos and S Knauer and YL Ding and Y Grosu, ACS APPLIED MATERIALS & INTERFACES, 12, 39756-39763 (2020). (DOI: 10.1021/acsami.0c08752) (abstract)
Energy exchange in M-crowdion clusters in 2D Morse lattice, IA Shepelev and DV Bachurin and EA Korznikova and SV Dmitriev, EUROPEAN PHYSICAL JOURNAL B, 93, 167 (2020). (DOI: 10.1140/epjb/e2020-10160-0) (abstract)
Study of liquid-liquid two-phase flow in hydrophilic nanochannels by molecular simulations and theoretical modeling, SY Zhan and YL Su and ZH Jin and MS Zhang and WD Wang and YM Hao and L Li, CHEMICAL ENGINEERING JOURNAL, 395, 125053 (2020). (DOI: 10.1016/j.cej.2020.125053) (abstract)
Vacancy effect of antimony on shear deformation mechanisms of CoSb3 thermoelectric material, XL Zhang and GD Li and B Duan and G Chen and XQ Yang and PC Zhai, COMPUTATIONAL MATERIALS SCIENCE, 182, 109761 (2020). (DOI: 10.1016/j.commatsci.2020.109761) (abstract)
Efficient calculation of the ECO driving force for atomistic simulations of grain boundary motion, AA Schratt and V Mohles, COMPUTATIONAL MATERIALS SCIENCE, 182, 109774 (2020). (DOI: 10.1016/j.commatsci.2020.109774) (abstract)
Molecular dynamics study of the thermodynamic and kinetic properties of the solid-liquid interface in FeMn, S Raman and JJ Hoyt and P Saidi and M Asta, COMPUTATIONAL MATERIALS SCIENCE, 182, 109773 (2020). (DOI: 10.1016/j.commatsci.2020.109773) (abstract)
Three-dimensional carbon nanotube networks from beta zeolite templates: Thermal stability and mechanical properties, EF Oliveira and LD Machado and RH Baughman and DS Galvao, COMPUTATIONAL MATERIALS SCIENCE, 182, 109781 (2020). (DOI: 10.1016/j.commatsci.2020.109781) (abstract)
An interatomic potential for accurately describing the atomic-scale deformation behaviors of Ti2AlC crystal, P Liu and JP Xie and AQ Wang and DQ Ma and ZP Mao, COMPUTATIONAL MATERIALS SCIENCE, 182, 109757 (2020). (DOI: 10.1016/j.commatsci.2020.109757) (abstract)
Application of Monte Carlo techniques to grain boundary structure optimization in silicon and silicon-carbide, M Guziewski and AD Banadaki and S Patala and SP Coleman, COMPUTATIONAL MATERIALS SCIENCE, 182, 109771 (2020). (DOI: 10.1016/j.commatsci.2020.109771) (abstract)
Nucleation dynamics in Al solidification with Al-Ti refiners by molecular dynamics simulation, T Fujinaga and Y Watanabe and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 182, 109763 (2020). (DOI: 10.1016/j.commatsci.2020.109763) (abstract)
Hansen solubility parameters obtained via molecular dynamics simulations as a route to predict siloxane surfactant adsorption, DP Faasen and A Jarray and HJW Zandvliet and ES Kooij and W Kwiecinski, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 575, 326-336 (2020). (DOI: 10.1016/j.jcis.2020.04.070) (abstract)
Molecular dynamics simulations of single -layer and rotated double -layer graphene sheets under a high velocity impact by fullerene, Y Qiu and Y Zhang and AS Ademiloye and ZT Wu, COMPUTATIONAL MATERIALS SCIENCE, 182, 109798 (2020). (DOI: 10.1016/j.commatsci.2020.109798) (abstract)
An inspired nanoscale system to evaluate interfacial behavior of layered structures, PJ Chen and Y Li and J Peng and F Gao and ZJ Li, COMPUTATIONAL MATERIALS SCIENCE, 182, 109793 (2020). (DOI: 10.1016/j.commatsci.2020.109793) (abstract)
A comprehensive study on the mechanical properties and failure mechanisms of graphyne nanotubes (GNTs) in different phases, B Azizi and S Rezaee and MJ Hadianfard and KH Dehnou, COMPUTATIONAL MATERIALS SCIENCE, 182, 109794 (2020). (DOI: 10.1016/j.commatsci.2020.109794) (abstract)
Inverse Hall-Petch relationship of high-entropy alloy by atomistic simulation, L Zhang and Y Shibuta, MATERIALS LETTERS, 274, 128024 (2020). (DOI: 10.1016/j.matlet.2020.128024) (abstract)
Understanding the effect of the base oil on the physical adsorption process of organic additives using molecular using molecular dynamics, M Konishi and H Washizu, TRIBOLOGY INTERNATIONAL, 149, 105568 (2020). (DOI: 10.1016/j.triboint.2019.01.027) (abstract)
The preparation, characterization, electro-chemical performance and transporting mechanism of Na1.25Cr0.25Ti1.75(PO4)(3)/C as anode material for SIBs, QY Wang and YX Luo and FP Gu and M Shui and J Shu, SOLID STATE IONICS, 352, 115368 (2020). (DOI: 10.1016/j.ssi.2020.115368) (abstract)
Mirheo: High-performance mesoscale simulations for microfluidics, D Alexeev and L Amoudruz and S Litvinov and P Koumoutsakos, COMPUTER PHYSICS COMMUNICATIONS, 254, 107298 (2020). (DOI: 10.1016/j.cpc.2020.107298) (abstract)
Water diffusion in carbon nanotubes under directional electric frields: Coupling between mobility and hydrogen bonding, DN de Freitas and BHS Mendonca and MH Kohler and MC Barbosa and MJS Matos and RJC Batista and AB de Oliveira, CHEMICAL PHYSICS, 537, 110849 (2020). (DOI: 10.1016/j.chemphys.2020.110849) (abstract)
Effect of BN seeds on locating and promoting the initial nucleation of graphene on Cu substrate and its mechanism: A theoretical study, XC Sun and XY Luo and Z Su and FP Yu and YL Li and XF Cheng and X Zhao, APPLIED SURFACE SCIENCE, 523, 146469 (2020). (DOI: 10.1016/j.apsusc.2020.146469) (abstract)
Engineered defects to modulate fracture strength of single layer MoS 2: An atomistic study, RASI Subad and TS Akash and P Bose and MM Islam, PHYSICA B-CONDENSED MATTER, 592, 412219 (2020). (DOI: 10.1016/j.physb.2020.412219) (abstract)
Geometric configuration of five-coordinated Al and Si in tectosilicate calcium aluminosilicate glasses and its effect on plastic flow, NT Wiles and S Goyal and SP Baker, JOURNAL OF NON-CRYSTALLINE SOLIDS, 543, 120129 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120129) (abstract)
Identifying flow defects in amorphous alloys using machine learning outlier detection methods, L Tian and Y Fan and L Li and N Mousseau, SCRIPTA MATERIALIA, 186, 185-189 (2020). (DOI: 10.1016/j.scriptamat.2020.05.038) (abstract)
A new crystallization pattern of nested tetrahedral lamellar structure for the face-centered cubic metals with low stacking fault energy, YQ Wu and T Zhou and RG Yu and QM Lai and H Wang and JL You, SCRIPTA MATERIALIA, 186, 74-78 (2020). (DOI: 10.1016/j.scriptamat.2020.04.031) (abstract)
Tuning the Mechanical Properties of Shape Memory Metallic Glass Composites with Brick and Mortar Designs, SY Yuan and XX Song and PS Branicio, SCRIPTA MATERIALIA, 186, 69-73 (2020). (DOI: 10.1016/j.scriptamat.2020.04.032) (abstract)
Multi-scale analysis of the interaction in ultra-long carbon nanotubes and bundles, MX Liu and X Ye and YX Bai and RF Zhang and F Wei and XD Li, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 142, 104032 (2020). (DOI: 10.1016/j.jmps.2020.104032) (abstract)
ReaxFF MD simulations of thermolysis mechanism of 2, 6-diamino-3, 5-dinitropyrazine-1-oxidated, J Jun and QL Jiang and YH Chen and WZ Hao and YB Liu and SH Zhang, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1185, 112891 (2020). (DOI: 10.1016/j.comptc.2020.112891) (abstract)
Characterization of two carbon allotropes, cyclicgraphene and graphenylene, as semi-permeable materials for membranes, RI Babicheva and M Dahanayaka and B Liu and EA Korznikova and SV Dmitriev and MS Wu and K Zhou, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 259, 114569 (2020). (DOI: 10.1016/j.mseb.2020.114569) (abstract)
Accelerated Molecular Statics Based on Atomic Inertia Effect, F Shuang and P Xiao and YL Bai and FJ Ke, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 28, 1019-1037 (2020). (DOI: 10.4208/cicp.OA-2019-0157) (abstract)
Polymer rheology predictions from first principles using the slip-link model, D Becerra and A Cordoba and M Katzarova and M Andreev and DC Venerus and JD Schieber, JOURNAL OF RHEOLOGY, 64, 1035-1043 (2020). (DOI: 10.1122/8.0000040) (abstract)
Vibrational density of states of free and embedded semiconducting GaN nanoparticles, P Desmarchelier and K Termentzidis and A Tanguy, SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 35, 094001 (2020). (DOI: 10.1088/1361-6641/ab957c) (abstract)
Tunable sieving of small gas molecules using horizontal graphene oxide membrane, SE Lee and J Jang and J Kim and JY Woo and S Seo and S Jo and JW Kim and ES Jeon and Y Jung and CS Han, JOURNAL OF MEMBRANE SCIENCE, 610, 118178 (2020). (DOI: 10.1016/j.memsci.2020.118178) (abstract)
Atomistic calculations of the generalized stacking fault energies in two refractory multi-principal element alloys, SZ Xu and E Hwang and WR Jian and YQ Su and IJ Beyerlein, INTERMETALLICS, 124, 106844 (2020). (DOI: 10.1016/j.intermet.2020.106844) (abstract)
Modeling the effect of the addition of alumina on structural characteristics and tensile deformation response of aluminosilicate glasses, T Benitez and JSR Murillo and D de Ligny and N Travitzky and APN de Oliveira and D Hotza, CERAMICS INTERNATIONAL, 46, 21657-21666 (2020). (DOI: 10.1016/j.ceramint.2020.05.273) (abstract)
Material removal and wear mechanism in abrasive polishing of SiO2/SiC using molecular dynamics, VT Nguyen and TH Fang, CERAMICS INTERNATIONAL, 46, 21578-21595 (2020). (DOI: 10.1016/j.ceramint.2020.05.263) (abstract)
Grain-size effect on plastic flow stress of nanolaminated polycrystalline aluminum/graphene composites, XH Zhou and X Liu and JJ Shang and QS Yang, MECHANICS OF MATERIALS, 148, 103530 (2020). (DOI: 10.1016/j.mechmat.2020.103530) (abstract)
Strain hardening and embrittlement of Al crystal with a surface oxidized void, YH Wu and WS Yu and SP Shen, MECHANICS OF MATERIALS, 148, 103531 (2020). (DOI: 10.1016/j.mechmat.2020.103531) (abstract)
Comparative investigation of microjetting from tin surface subjected to laser and plane impact loadings via molecular dynamics simulations, GQ Tang and B Li and XL Deng and L Wang and WJ Zhu and WY Hu and F Gao, MECHANICS OF MATERIALS, 148, 103479 (2020). (DOI: 10.1016/j.mechmat.2020.103479) (abstract)
Strain-rate effect on plasticity and omega-phase transformation in single crystal titanium: A molecular dynamics study, S Rawat and S Chaturvedi, MECHANICS OF MATERIALS, 148, 103529 (2020). (DOI: 10.1016/j.mechmat.2020.103529) (abstract)
Mechanics of folding of nanorings, FW Li and H Li and M Li and Z Kang, MECHANICS OF MATERIALS, 148, 103493 (2020). (DOI: 10.1016/j.mechmat.2020.103493) (abstract)
Deformation mechanisms of the subgranular cellular structures in selective laser melted 316L stainless steel, S Kurian and R Mirzaeifar, MECHANICS OF MATERIALS, 148, 103478 (2020). (DOI: 10.1016/j.mechmat.2020.103478) (abstract)
Molecular dynamics simulation on evaporation of a suspending difluoromethane nanodroplet, XH Wu and Z Yang and YY Duan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 158, 120024 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120024) (abstract)
Shock-induced plasticity and damage in single-crystalline Cu at elevated temperatures by molecular dynamics simulations, X Tian and JZ Cui and KP Ma and MZ Xiang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 158, 120013 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120013) (abstract)
Molecular dynamics studies of bubble nucleation on a grooved substrate, YJ Chen and B Yu and Y Zou and BN Chen and WQ Tao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 158, 119850 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119850) (abstract)
Molecular simulation of the structure and elastic properties of ettringite and monosulfoaluminate, T Honorio and P Guerra and A Bourdot, CEMENT AND CONCRETE RESEARCH, 135, 106126 (2020). (DOI: 10.1016/j.cemconres.2020.106126) (abstract)
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals, E Fransson and P Erhart, ACTA MATERIALIA, 196, 770-775 (2020). (DOI: 10.1016/j.actamat.2020.06.040) (abstract)
Generality of abnormal viscosity drop on cooling of CuZr alloy melts and its structural origin, W Chu and JX Shang and KB Yin and NN Ren and LN Hu and YB Zhao and BS Dong, ACTA MATERIALIA, 196, 690-703 (2020). (DOI: 10.1016/j.actamat.2020.07.018) (abstract)
In-situ TEM study of dislocation interaction with twin boundary and retraction in twinned metallic nanowires, GM Cheng and S Yin and CJ Li and TH Chang and G Richter and HJ Gao and Y Zhu, ACTA MATERIALIA, 196, 304-312 (2020). (DOI: 10.1016/j.actamat.2020.06.055) (abstract)
Energetic upscaling strategy for grain growth. i: Fast mesoscopic model based on dissipation, S Sakout and D Weisz-Patrault and A Ehrlacher, ACTA MATERIALIA, 196, 261-279 (2020). (DOI: 10.1016/j.actamat.2020.06.032) (abstract)
Vacancy diffusion in multi-principal element alloys: The role of chemical disorder in the ordered lattice, SL Thomas and S Patala, ACTA MATERIALIA, 196, 144-153 (2020). (DOI: 10.1016/j.actamat.2020.06.022) (abstract)
Enhanced radiation tolerance of the Ni-Co-Cr-Fe high-entropy alloy as revealed from primary damage, YP Lin and TF Yang and L Lang and C Shan and HQ Deng and WY Hu and F Gao, ACTA MATERIALIA, 196, 133-143 (2020). (DOI: 10.1016/j.actamat.2020.06.027) (abstract)
Twin boundary sliding in single crystalline Cu and Al nanowires, SH Kim and JH Park and HK Kim and JP Ahn and DM Whang and JC Lee, ACTA MATERIALIA, 196, 69-77 (2020). (DOI: 10.1016/j.actamat.2020.06.028) (abstract)
Bulk nanolaminated graphene (reduced graphene oxide)-aluminum composite tolerant of radiation damage, Y Liu and YP Zeng and Q Guo and J Zhang and ZQ Li and DB Xiong and XY Li and D Zhang, ACTA MATERIALIA, 196, 17-29 (2020). (DOI: 10.1016/j.actamat.2020.06.018) (abstract)
Effects of point defects on oxidation of 3C-SiC, JQ Xi and C Liu and I Szlufarska, JOURNAL OF NUCLEAR MATERIALS, 538, 152308 (2020). (DOI: 10.1016/j.jnucmat.2020.152308) (abstract)
Highly porous tungsten for plasma-facing applications in nuclear fusion power plants: a computational analysis of hollow nanoparticles, P Diaz- Rodriguez and F Munoz and J Rogan and I Martin-Bragado and JM Perlado and O Pena-Rodriguez and A Rivera and FJ Valencia, NUCLEAR FUSION, 60, 096017 (2020). (DOI: 10.1088/1741-4326/aba092) (abstract)
Crystalline structure and grain boundary identification in nanocrystalline aluminum using K-means clustering, N Amigo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 065009 (2020). (DOI: 10.1088/1361-651X/ab9dd9) (abstract)
Unexpected hydroxide ion structure and properties at low hydration, I Zadok and H Long and B Pivovar and A Roznowska and A Michalak and DR Dekel and S Srebnik, JOURNAL OF MOLECULAR LIQUIDS, 313, 113485 (2020). (DOI: 10.1016/j.molliq.2020.113485) (abstract)
Investigation the effects of an external driving force and cone shape of roughness on the phase change behavior of Argon fluid within a microchannel by molecular dynamic simulation, AS Goldanlou and M Zarringhalam and N Shirani and A Alizadeh and D Toghraie and S Rostami, JOURNAL OF MOLECULAR LIQUIDS, 313, 113503 (2020). (DOI: 10.1016/j.molliq.2020.113503) (abstract)
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Evolutionary multi-objective optimization and Pareto-frontal uncertainty quantification of interatomic forcefields for thermal conductivity simulations, A Krishnamoorthy and A Mishra and N Grabar and N Baradwaj and RK Kalia and A Nakano and P Vashishta, COMPUTER PHYSICS COMMUNICATIONS, 254, 107337 (2020). (DOI: 10.1016/j.cpc.2020.107337) (abstract)
Molecular deposition condition dependent structural and charge transport properties of CBP films, ZH Li and YJ Cheng and YM Yao and SY Xiong and XH Zhang, COMPUTATIONAL MATERIALS SCIENCE, 182, 109785 (2020). (DOI: 10.1016/j.commatsci.2020.109785) (abstract)
A theoretical investigation of different point charges combined with GAFF and OPLS-AA for acetic anhydride, V Ponnuchamy, CHEMICAL PHYSICS LETTERS, 754, 137707 (2020). (DOI: 10.1016/j.cplett.2020.137707) (abstract)
Molecular dynamics investigation of material deformation behavior of PMMA in nanoimprint lithography, JI Odujole and S Desai, AIP ADVANCES, 10, 095102 (2020). (DOI: 10.1063/5.0014458) (abstract)
Intercalated ion tuning of the cross-plane thermal transport properties of graphite, WJ Ju and CM Zhu and ZY Wei, AIP ADVANCES, 10, 095225 (2020). (DOI: 10.1063/5.0023229) (abstract)
Exploiting model uncertainty to improve the scalability of long-time simulations using Parallel Trajectory Splicing, A Garmon and D Perez, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 065015 (2020). (DOI: 10.1088/1361-651X/aba511) (abstract)
Irradiation of nanoporous structures with light and heavy low-energy ions: Sputtering enhancement and pore sealing, AA Sycheva and EN Voronina and TV Rakhimova and LS Novikov and AT Rakhimov, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 38, 053004 (2020). (DOI: 10.1116/6.0000389) (abstract)
Grain boundary migration and Zener pinning in a nanocrystalline Cu-Ag alloy, RJ Li and J Zhou and Y Li and YH Liu and BB Zhao and FZ Ren, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 065017 (2020). (DOI: 10.1088/1361-651X/aba737) (abstract)
Anisotropic mechanical strength, negative Poisson's ratio and fracture mechanism of borophene with defects, VT Pham and TH Fang, THIN SOLID FILMS, 709, 138197 (2020). (DOI: 10.1016/j.tsf.2020.138197) (abstract)
Deformation and instability of three-dimensional graphene honeycombs under in-plane compression: Atomistic simulations, LX Cao and FF Fan, EXTREME MECHANICS LETTERS, 39, 100861 (2020). (DOI: 10.1016/j.eml.2020.100861) (abstract)
Graphene gets bent Two-dimensional nanomaterials are bending the rules of the papercraft known as kirigami, B Grosso and E Mele, PHYSICS TODAY, 73, 46-52 (2020). (abstract)
Modified Timoshenko beam model for bending behaviors of layered materials and structures, HS Qin and YB Yan and HC Liu and JR Liu and YW Zhang and YL Liu, EXTREME MECHANICS LETTERS, 39, 100799 (2020). (DOI: 10.1016/j.eml.2020.100799) (abstract)
Exploring the internal structure of soot particles using nanoindentation: A reactive molecular dynamics study, L Pascazio and JW Martin and K Bowal and J Akroyd and M Kraft, COMBUSTION AND FLAME, 219, 45-56 (2020). (DOI: 10.1016/j.combustflame.2020.04.029) (abstract)
Multiscale Simulation Reveals Passive Proton Transport Through SERCA on the Microsecond Timescale, CH Li and Z Yue and LM Espinoza-Fonseca and GA Voth, BIOPHYSICAL JOURNAL, 119, 1033-1040 (2020). (DOI: 10.1016/j.bpj.2020.07.027) (abstract)
Insights into the Spin-Lattice Dynamics of Organic Radicals Beyond Molecular Tumbling: A Combined Molecular Dynamics and Machine-Learning Approach, A Lunghi, APPLIED MAGNETIC RESONANCE, 51, 1343-1356 (2020). (DOI: 10.1007/s00723-020-01255-5) (abstract)
Machine-learning interatomic potentials enable first-principles multiscale modeling of lattice thermal conductivity in graphene/borophene heterostructures, B Mortazavi and EV Podryabinkin and S Roche and T Rabczuk and XY Zhuang and AV Shapeev, MATERIALS HORIZONS, 7, 2359-2367 (2020). (DOI: 10.1039/d0mh00787k) (abstract)
Cooling-rate dependence of thermal conductivity in a sodium silicate glass: A molecular dynamics study, K Chojin and M Shimizu and Y Shimotsuma and K Miura, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 128, 656-659 (2020). (DOI: 10.2109/jcersj2.20039) (abstract)
Active Brownian particles simulated in molecular dynamics*, LY Wang and XP Xu and ZG Li and TZ Qian, CHINESE PHYSICS B, 29, 090501 (2020). (DOI: 10.1088/1674-1056/aba60d) (abstract)
Study of nickel-coated aluminum nanoparticles using molecular dynamic simulations and thermodynamic modeling, M Singh and SK Naspoori and VK Arghode and R Kumar, JOURNAL OF NANOPARTICLE RESEARCH, 22, 269 (2020). (DOI: 10.1007/s11051-020-04979-4) (abstract)
Molecular-scale friction at a water-graphene interface and its relationship with slip behavior, LY Zhang and KL Wu and ZX Chen and J Li and XR Yu and S Yang, PHYSICS OF FLUIDS, 32, 092001 (2020). (DOI: 10.1063/5.0016028) (abstract)
Dense gas flow simulations in ultra-tight confinement, Q Sheng and L Gibelli and J Li and MK Borg and YH Zhang, PHYSICS OF FLUIDS, 32, 092003 (2020). (DOI: 10.1063/5.0019559) (abstract)
Shock-induced deformation twinning and softening in magnesium single crystals, TJ Flanagan and S Vijayan and S Galitskiy and J Davis and BA Bedard and CL Williams and AM Dongare and M Aindow and SW Lee, MATERIALS & DESIGN, 194, 108884 (2020). (DOI: 10.1016/j.matdes.2020.108884) (abstract)
Fracture properties of thin film TiN at elevated temperatures, J Buchinger and L Lofler and J Ast and A Wagner and Z Chen and J Michler and ZL Zhang and PH Mayrhofer and D Holec and M Bartosik, MATERIALS & DESIGN, 194, 108885 (2020). (DOI: 10.1016/j.matdes.2020.108885) (abstract)
Simulation study of evolution of helium induced defects in bulk tungsten, MY Ye and J Zhan and SF Mao and Z Liu and YM Ding, FUSION ENGINEERING AND DESIGN, 158, 111864 (2020). (DOI: 10.1016/j.fusengdes.2020.111864) (abstract)
Improving thermal conduction across cathode/electrolyte interfaces in solid-state lithium-ion batteries by hierarchical hydrogen-bond network, JL He and L Zhang and L Liu, MATERIALS & DESIGN, 194, 108927 (2020). (DOI: 10.1016/j.matdes.2020.108927) (abstract)
Molecular Dynamics Simulation on Thin-Film Lubrication of a Mixture of Three Alkanes, R Du and AY Zhang and ZH Du and XY Zhang, MATERIALS, 13, 3689 (2020). (DOI: 10.3390/ma13173689) (abstract)
Formation of Interstellar Complex Polycyclic Aromatic Hydrocarbons: Insights from Molecular Dynamics Simulations of Dehydrogenated Benzene, M Hanine and ZS Meng and SR Lu and P Xie and S Picaud and M Devel and Z Wang, ASTROPHYSICAL JOURNAL, 900, 188 (2020). (DOI: 10.3847/1538-4357/abab06) (abstract)
Theoretical Study of a New Porous 2D Silicon-Filled Composite Based on Graphene and Single-Walled Carbon Nanotubes for Lithium-Ion Batteries, DA Kolosov and OE Glukhova, APPLIED SCIENCES-BASEL, 10, 5786 (2020). (DOI: 10.3390/app10175786) (abstract)
Investigation on gallium nitride with N-vacancy defect nano-grinding by molecular dynamics, YH Huang and MC Wang and YX Xu and FL Zhu, JOURNAL OF MANUFACTURING PROCESSES, 57, 153-162 (2020). (DOI: 10.1016/j.jmapro.2020.06.018) (abstract)
Revealing hidden medium-range order in amorphous materials using topological data analysis, SS Sorensen and CAN Biscio and M Bauchy and L Fajstrup and MM Smedskjaer, SCIENCE ADVANCES, 6, eabc2320 (2020). (DOI: 10.1126/sciadv.abc2320) (abstract)
Effects of porosity and pore microstructure on the mechanical behavior of nanoporous silver, Y Yao and Q Huang and SB Wang, MATERIALS TODAY COMMUNICATIONS, 24, 101236 (2020). (DOI: 10.1016/j.mtcomm.2020.101236) (abstract)
Insights into dynamic sliding contacts from conductive atomic force microscopy, N Chan and MR Vazirisereshk and A Martini and P Egberts, NANOSCALE ADVANCES, 2, 4117-4124 (2020). (DOI: 10.1039/d0na00414f) (abstract)
Insight into the pressure-induced displacement mechanism for selecting efficient nanofluids in various capillaries, X Wang and ZL Zhang and J Zhang and JY He, ENVIRONMENTAL SCIENCE-NANO, 7, 2785-2794 (2020). (DOI: 10.1039/d0en00462f) (abstract)
Curvature-induced hydrophobicity at imogolite-water interfaces, A Fernandez-Martinez and JH Tao and AF Wallace and IC Bourg and MR Johnson and JJ De Yoreo and G Sposito and GJ Cuello and L Charlet, ENVIRONMENTAL SCIENCE-NANO, 7, 2759-2772 (2020). (DOI: 10.1039/d0en00304b) (abstract)
Disordered Filaments Mediate the Fibrillogenesis of Type I Collagen in Solution, AR McCluskey and KSW Hung and B Marzec and JO Sindt and NAJM Sommerdijk and PJ Camp and F Nudelman, BIOMACROMOLECULES, 21, 3631-3643 (2020). (DOI: 10.1021/acs.biomac.0c00667) (abstract)
Thermal Compaction of Disordered and Elastin-like Polypeptides: A Temperature-Dependent, Sequence-Specific Coarse-Grained Simulation Model, U Baul and M Bley and J Dzubiella, BIOMACROMOLECULES, 21, 3523-3538 (2020). (DOI: 10.1021/acs.biomac.0c00546) (abstract)
Interfacial coupling effects on the thermal conductivity of few-layer graphene, YJ Kan and F Hong and ZY Wei and KD Bi, MATERIALS RESEARCH EXPRESS, 7, 095602 (2020). (DOI: 10.1088/2053-1591/abb69c) (abstract)
Water-ion permselectivity of narrow-diameter carbon nanotubes, YH Li and ZW Li and F Aydin and JN Quan and X Chen and YC Yao and C Zhan and YF Chen and TA Pham and A Noy, SCIENCE ADVANCES, 6, eaba9966 (2020). (DOI: 10.1126/sciadv.aba9966) (abstract)
Mechanical and microstructural response of densified silica glass under uniaxial compression: Atomistic simulations*, YF Xie and F Feng and YJ Li and ZQ Hu and JL Shao and Y Mei, CHINESE PHYSICS B, 29, 108101 (2020). (DOI: 10.1088/1674-1056/aba5fe) (abstract)
Ultimate suppression of thermal transport in amorphous silicon nitride by phononic nanostructure, N Tambo and YX Liao and C Zhou and EM Ashley and K Takahashi and PF Nealey and Y Naito and J Shiomi, SCIENCE ADVANCES, 6, eabc0075 (2020). (DOI: 10.1126/sciadv.abc0075) (abstract)
Molecular dynamics study of the effect of lithium on the tensile behaviors of bcc iron, W Wei and XG Yu, MATERIALS TODAY COMMUNICATIONS, 24, 101217 (2020). (DOI: 10.1016/j.mtcomm.2020.101217) (abstract)
Characterizing chromatin folding coordinate and landscape with deep learning, WJ Xie and YF Qi and B Zhang, PLOS COMPUTATIONAL BIOLOGY, 16, e1008262 (2020). (DOI: 10.1371/journal.pcbi.1008262) (abstract)
A machine-learning-enhanced hierarchical multiscale method for bridging from molecular dynamics to continua, SP Xiao and RJ Hu and Z Li and S Attarian and KM Bjork and A Lendasse, NEURAL COMPUTING & APPLICATIONS, 32, 14359-14373 (2020). (DOI: 10.1007/s00521-019-04480-7) (abstract)
Interaction Between Interstitial Dislocation Loop and Micro-Crack in bcc Iron Investigated by Molecular Dynamics Method, JJ Liang and N Gao and YH Li, ACTA METALLURGICA SINICA, 56, 1286-1294 (2020). (DOI: 10.11900/0412.1961.2020.00021) (abstract)
A computational investigation of particle acoustic agglomeration in a resonance tube, JZ Liu and XD Li, POWDER TECHNOLOGY, 374, 82-94 (2020). (DOI: 10.1016/j.powtec.2020.07.042) (abstract)
Compression behavior of microcrystalline cellulose spheres: Single particle compression and confined bulk compression across regimes, MA Cooper and MS Oliver and DC Bufford and BC White and JB Lechman, POWDER TECHNOLOGY, 374, 10-21 (2020). (DOI: 10.1016/j.powtec.2020.06.089) (abstract)
Molecular Dynamics Simulation on Creep Behavior of Nanocrystalline TiAl Alloy, F Zhao and J Zhang and CW He and Y Zhang and XL Gao and L Xie, NANOMATERIALS, 10, 1693 (2020). (DOI: 10.3390/nano10091693) (abstract)
Review of Non-Classical Features of Deformation Twinning in hcp Metals and Their Description by Disconnection Mechanisms, A Ostapovets and A Serra, METALS, 10, 1134 (2020). (DOI: 10.3390/met10091134) (abstract)
A Molecular Dynamics Investigation of the Temperature Effect on the Mechanical Properties of Selected Thin Films for Hydrogen Separation, ST Oyinbo and TC Jen, MEMBRANES, 10, 241 (2020). (DOI: 10.3390/membranes10090241) (abstract)
When Thermodynamic Properties of Adsorbed Films Depend on Size: Fundamental Theory and Case Study, BA Strom and JY He and D Bedeaux and S Kjelstrup, NANOMATERIALS, 10, 1691 (2020). (DOI: 10.3390/nano10091691) (abstract)
Dependencies of Surface Condensation on the Wettability and Nanostructure Size Differences, MJ Liao and LQ Duan, NANOMATERIALS, 10, 1831 (2020). (DOI: 10.3390/nano10091831) (abstract)
Role of Chemical Composition of Recycling Agents in Their Interactions with Oxidized Asphaltene Molecules, E Fini and AI Rajib and D Oldham and A Samieadel and S Hosseinnezhad, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 32, 04020268 (2020). (DOI: 10.1061/(ASCE)MT.1943-5533.0003352) (abstract)
Relationship Between Structure and Energy of Symmetric Tilt Grain Boundaries in Ag and Ni, A Ayadi and H Laib and O Khalfallah, ACTA PHYSICA POLONICA A, 138, 528-532 (2020). (DOI: 10.12693/APhysPolA.138.528) (abstract)
Wave-Packet Dynamics Study of the Transport Characteristics of Perforated Bilayer Graphene Nanoribbons, VA Demin and DG Kvashnin and P Vancso and GI Mark and LA Chernozatonskii, JETP LETTERS, 112, 305-309 (2020). (DOI: 10.1134/S0021364020170063) (abstract)
Atomic-Scale Simulations of Meteor Ablation, G Guttormsen and AC Fletcher and MM Oppenheim, JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS, 125, e2020JA028229 (2020). (DOI: 10.1029/2020JA028229) (abstract)
Atomistic Simulation of Short Crack Growth in Correlation with Fatigue Indicator Parameter, DP Zhu and W Zhang and ZX Ding, JOURNAL OF AEROSPACE ENGINEERING, 33, 04020063 (2020). (DOI: 10.1061/(ASCE)AS.1943-5525.0001184) (abstract)
Atomic diffusion behavior and diffusion mechanism in Fe-Cu bimetal casting process studied by molecular dynamics simulation and experiment, GW Zhang and YY Kang and MJ Wang and H Xu and HM Jia, MATERIALS RESEARCH EXPRESS, 7, 096519 (2020). (DOI: 10.1088/2053-1591/abb90f) (abstract)
Defect Structure and Oxide-ion Conduction in (La, Sr)(2)NiO4+delta with Layered Perovskite Structure, N Kitamura and K Ishizaki and N Ishida and Y Idemoto, CHEMISTRY LETTERS, 49, 1071-1074 (2020). (DOI: 10.1246/cl.200344) (abstract)
Asymmetric elastoplasticity of stacked graphene assembly actualizes programmable untethered soft robotics, S Wang and Y Gao and AR Wei and P Xiao and Y Liang and W Lu and CY Chen and C Zhang and GL Yang and HM Yao and T Chen, NATURE COMMUNICATIONS, 11, 4359 (2020). (DOI: 10.1038/s41467-020-18214-0) (abstract)
Species Separation and Hydrogen Streaming upon Shock Release from Polystyrene under Inertial Confinement Fusion Conditions, S Zhang and SX Hu, PHYSICAL REVIEW LETTERS, 125, 105001 (2020). (DOI: 10.1103/PhysRevLett.125.105001) (abstract)
Thermal conductance enhanced via inelastic phonon transport by atomic vacancies at Cu/Si interfaces, ZX Lu and AM Chaka and PV Sushko, PHYSICAL REVIEW B, 102, 075449 (2020). (DOI: 10.1103/PhysRevB.102.075449) (abstract)
Molecular dynamics simulations for evaluation of surfactant compatibility and mechanical characteristics of carbon nanotubes incorporated cementitious composite, BS Sindu and S Sasmal, CONSTRUCTION AND BUILDING MATERIALS, 253, 119190 (2020). (DOI: 10.1016/j.conbuildmat.2020.119190) (abstract)
Tensile properties of hydrogenated hybrid graphene-hexagonal boron nitride nanosheets: a reactive force field study, JFN Dethan and V Swamy, MOLECULAR SIMULATION, 46, 1220-1229 (2020). (DOI: 10.1080/08927022.2020.1810854) (abstract)
Optimization of the Reax force field for the lithium-oxygen system using a high fidelity charge model, KA O'Hearn and MW Swift and JL Liu and I Magoulas and P Piecuch and ACT van Duin and HM Aktulga and Y Qi, JOURNAL OF CHEMICAL PHYSICS, 153, 084107 (2020). (DOI: 10.1063/5.0014406) (abstract)
Augmenting machine learning of energy landscapes with local structural information, SJ Honrao and SR Xie and RG Hennig, JOURNAL OF APPLIED PHYSICS, 128, 085101 (2020). (DOI: 10.1063/5.0012407) (abstract)
Molecular simulation study on the flexibility in the interpenetrated metal-organic framework LMOF-201 using reactive force field, A Agrawal and M Agrawal and D Suh and YS Ma and R Matsuda and A Endo and WL Hsu and H Daiguji, JOURNAL OF MATERIALS CHEMISTRY A, 8, 16385-16391 (2020). (DOI: 10.1039/c9ta12065c) (abstract)
Different structural transitions of rapidly supercooled tantalum melt under pressure, YF Mo and ZA Tian and L Lang and LL Zhou and YC Liang and HT Zhang and RS Liu and P Peng and DD Wen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 18078-18090 (2020). (DOI: 10.1039/d0cp01432j) (abstract)
Extending scaled-interaction adaptive-partitioning QM/MM to covalently bonded systems, ZH Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 17987-17998 (2020). (DOI: 10.1039/d0cp02855j) (abstract)
Molecular dynamics simulations for glass transition temperature predictions of polyhydroxyalkanoate biopolymers, KK Bejagam and CN Iverson and BL Marrone and G Pilania, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 17880-17889 (2020). (DOI: 10.1039/d0cp03163a) (abstract)
Complications of using thin film geometries for nanocrystalline thermal stability investigations, XY Zhou and T Kaub and F Vogel and GB Thompson, JOURNAL OF MATERIALS RESEARCH, 35, 2087-2097 (2020). (DOI: 10.1557/jmr.2020.174) (abstract)
Displacement of carbon atoms in few-layer graphene, J Wang and D Chen and TY Chen and L Shao, JOURNAL OF APPLIED PHYSICS, 128, 085902 (2020). (DOI: 10.1063/5.0013310) (abstract)
Novel ferroelectric phase in bulk BaO obtained by application of anisotropic strain, VB Nascimento and BV da Costa and JP Rino, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 126, 744 (2020). (DOI: 10.1007/s00339-020-03930-7) (abstract)
Aspect ratio-dependent nanoindentation behavior of Cu64Zr36 metallic glass nanopillars investigated by molecular dynamics simulations, WP Wu and D Sopu and X Yuan and J Eckert, JOURNAL OF APPLIED PHYSICS, 128, 084303 (2020). (DOI: 10.1063/5.0014263) (abstract)
Creep Deformation of a Cu-Zr Nanoglass and Interface Reinforced Nanoglass-Composite Studied by Molecular Dynamics Simulations, C Kalcher and O Adjaoud and K Albe, FRONTIERS IN MATERIALS, 7, 223 (2020). (DOI: 10.3389/fmats.2020.00223) (abstract)
Effect of Flexibility on Thermal Transport in Breathing Porous Crystals, KB Sezginel and S Lee and H Babaei and CE Wilmer, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 18604-18608 (2020). (DOI: 10.1021/acs.jpcc.0c04353) (abstract)
Calcite (104) Surface-Electrolyte Structure: A 3D Comparison of Surface X-ray Diffraction and Simulations, SJT Brugman and P Raiteri and P Accordini and F Megens and JD Gale and E Vlieg, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 18564-18575 (2020). (DOI: 10.1021/acs.jpcc.0c04094) (abstract)
Supercritical CO2 Effects on Calcite Wettability: A Molecular Perspective, TTB Le and A Striolo and DR Cole, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 18532-18543 (2020). (DOI: 10.1021/acs.jpcc.0c03210) (abstract)
Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular Dynamics, V Alizadeh and F Malberg and AAH Padua and B Kirchner, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 7433-7443 (2020). (DOI: 10.1021/acs.jpcb.0c04844) (abstract)
pH, Nanosheet Concentration, and Antioxidant Affect the Oxidation of Ti(3)C(2)T(x)and Ti(2)CT(x)MXene Dispersions, XF Zhao and A Vashisth and JW Blivin and ZY Tan and DE Holta and V Kotasthane and SA Shah and T Habib and SH Liu and JL Lutkenhaus and M Radovic and MJ Green, ADVANCED MATERIALS INTERFACES, 7, 2000845 (2020). (DOI: 10.1002/admi.202000845) (abstract)
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Competitive Supramolecular Associations Mediate the Viscoelasticity of Binary Hydrogels, E Vereroudakis and M Bantawa and RPM Lafleur and D Parisi and NM Matsumoto and JW Peeters and E Del Gado and EW Meijer and D Vlassopoulos, ACS CENTRAL SCIENCE, 6, 1401-1411 (2020). (DOI: 10.1021/acscentsci.0c00279) (abstract)
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Polymerization of Low-Entangled Ultrahigh Molecular Weight Polyethylene: Analytical Model and Computer Simulations, A Petrov and VY Rudyak and P Kos and A Chertovich, MACROMOLECULES, 53, 6796-6808 (2020). (DOI: 10.1021/acs.macromol.0c01077) (abstract)
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Influence of Gravity on the Sliding Angle of Water Drops on Nanopillared Superhydrophobic Surfaces, H Li and TY Yan and KA Fichthorn, LANGMUIR, 36, 9916-9925 (2020). (DOI: 10.1021/acs.langmuir.0c01597) (abstract)
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Multiscale simulation of plasma flows using active learning, A Diaw and K Barros and J Haack and C Junghans and B Keenan and YW Li and D Livescu and N Lubbers and M McKerns and RS Pavel and D Rosenberger and I Sagert and TC Germann, PHYSICAL REVIEW E, 102, 023310 (2020). (DOI: 10.1103/PhysRevE.102.023310) (abstract)
Phase diagram of grain boundary facet and line junctions in silicon, M Alam and L Lymperakis and J Neugebauer, PHYSICAL REVIEW MATERIALS, 4, 083604 (2020). (DOI: 10.1103/PhysRevMaterials.4.083604) (abstract)
Electrode surface modification of graphene-MnO2 supercapacitors using molecular dynamics simulations, M Galib and MM Hosen and JK Saha and MM Islam and SH Firoz and MA Rahman, JOURNAL OF MOLECULAR MODELING, 26, 251 (2020). (DOI: 10.1007/s00894-020-04483-5) (abstract)
Fundamental Understanding of the Formation Mechanism for Graphene Quantum Dots Fabricated by Pulsed Laser Fragmentation in Liquid: Experimental and Theoretical Insight, S Kang and KH Jung and S Mhin and Y Son and K Lee and WR Kim and H Choi and JH Ryu and H Han and KM Kim, SMALL, 16, 2003538 (2020). (DOI: 10.1002/smll.202003538) (abstract)
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Discovery and design of soft polymeric bio-inspired materials with multiscale simulations and artificial intelligence, CX Zhai and TJ Li and HY Shi and JJ Yeo, JOURNAL OF MATERIALS CHEMISTRY B, 8, 6562-6587 (2020). (DOI: 10.1039/d0tb00896f) (abstract)
Large-area periodic arrays of gold nanostars derived from HEPES-, DMF-, and ascorbic-acid-driven syntheses, TB Demille and RA Hughes and N Dominique and JE Olson and S Rouvimov and JP Camden and S Neretina, NANOSCALE, 12, 16489-16500 (2020). (DOI: 10.1039/d0nr04141f) (abstract)
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Analytic first and second derivatives of the energy in the fragment molecular orbital method combined with molecular mechanics, H Nakata and DG Fedorov, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 120, e26414 (2020). (DOI: 10.1002/qua.26414) (abstract)
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Activation energies and the extended jump model: How temperature affects reorientation and hydrogen-bond exchange dynamics in water, ZA Piskulich and D Laage and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 153, 074110 (2020). (DOI: 10.1063/5.0020015) (abstract)
Molecular Dynamics Analysis of Chemical Disorders Induced by Irradiated Point Defects in 6H-SiC, XY Zhang and XF Chen and H Wang and X Guo and JM Xue, JOURNAL OF INORGANIC MATERIALS, 35, 889-894 (2020). (DOI: 10.15541/jim20190472) (abstract)
Silicate Bond Characteristics in Calcium-Silicate-Hydrates Determined by High Pressure Raman Spectroscopy, DW Gardner and JQ Li and A Morshedifard and S Masoumi and MJA Qomi and PJM Monteiro and R Maboudian and C Carraro, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 18335-18345 (2020). (DOI: 10.1021/acs.jpcc.0c04563) (abstract)
Mode-specific pressure effects on the relaxation of an excited nitromethane molecule in an argon bath, LA Rivera-Rivera and AF Wagner, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 52, 979-989 (2020). (DOI: 10.1002/kin.21415) (abstract)
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Universality of the Nonphononic Vibrational Spectrum across Different Classes of Computer Glasses, D Richard and K Gonzalez-Lopez and G Kapteijns and R Pater and T Vaknin and E Bouchbinder and E Lerner, PHYSICAL REVIEW LETTERS, 125, 085502 (2020). (DOI: 10.1103/PhysRevLett.125.085502) (abstract)
Universal Low-Frequency Vibrational Modes in Silica Glasses, S Bonfanti and R Guerra and C Mondal and I Procaccia and S Zapperi, PHYSICAL REVIEW LETTERS, 125, 085501 (2020). (DOI: 10.1103/PhysRevLett.125.085501) (abstract)
Freestanding and Supported MoS2 Monolayers under Cluster Irradiation: Insights from Molecular Dynamics Simulations, S Ghaderzadeh and V Ladygin and M Ghorbani-Asl and G Hlawacek and M Schleberger and AV Krasheninnikov, ACS APPLIED MATERIALS & INTERFACES, 12, 37454-37463 (2020). (DOI: 10.1021/acsami.0c09255) (abstract)
Woven Polymer Networks via the Topological Transformation of a 2Catenane, GF Li and L Wang and L Wu and ZW Guo and J Zhao and YH Liu and RX Bai and XZ Yan, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 14343-14349 (2020). (DOI: 10.1021/jacs.0c06416) (abstract)
Martensite transformation induced superplasticity and strengthening in single crystalline CoNiCrFeMn high entropy alloy nanowires: A molecular dynamics study, JW Xiao and C Deng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 793, 139853 (2020). (DOI: 10.1016/j.msea.2020.139853) (abstract)
Design of Thermal Metamaterials with Excellent Thermal Control Functions by Using Functional Nanoporous Graphene, PZ Jia and D Wu and QQ Zhang and WX Zhou and ZQ Fan and YX Feng and LM Tang and KQ Chen, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 14, 2000333 (2020). (DOI: 10.1002/pssr.202000333) (abstract)
The Interplay between Phase Separation and Gene-Enhancer Communication: A Theoretical Study, AM Chiariello and F Corberi and M Salerno, BIOPHYSICAL JOURNAL, 119, 873-883 (2020). (DOI: 10.1016/j.bpj.2020.07.007) (abstract)
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Remarkable Reduction of Interfacial Thermal Resistance in Nanophononic Heterostructures, K Ren and XJ Liu and S Chen and Y Cheng and WC Tang and G Zhang, ADVANCED FUNCTIONAL MATERIALS, 30, 2004003 (2020). (DOI: 10.1002/adfm.202004003) (abstract)
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Dynamics of bond breaking and formation in polyethylene near shock front, H Liu and H Zhou and W Kang and P Zhang and HL Duan and WY Zhang and XT He, PHYSICAL REVIEW E, 102, 023207 (2020). (DOI: 10.1103/PhysRevE.102.023207) (abstract)
Flow heterogeneities in supercooled liquids and glasses under shear, M Golkia and GP Shrivastav and P Chaudhuri and J Horbach, PHYSICAL REVIEW E, 102, 023002 (2020). (DOI: 10.1103/PhysRevE.102.023002) (abstract)
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Boosting Li-Ion Transport in Transition-Metal-Doped Li2SnO3, YA Zulueta and MT Nguyen and JA Dawson, INORGANIC CHEMISTRY, 59, 11841-11846 (2020). (DOI: 10.1021/acs.inorgchem.0c01923) (abstract)
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Characterizing fracture stress of defective graphene samples using shallow and deep artificial neural networks, MAN Dewapriya and RKND Rajapakse and WPS Dias, CARBON, 163, 425-440 (2020). (DOI: 10.1016/j.carbon.2020.03.038) (abstract)
High toughness carbon-nanotube-reinforced ceramics via ion-beam engineering of interfaces, CE Athanasiou and HL Zhang and C Ramirez and JQ Xi and T Baba and X Wang and W Zhang and NP Padture and I Szlufarska and BW Sheldon, CARBON, 163, 169-177 (2020). (DOI: 10.1016/j.carbon.2020.02.075) (abstract)
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Phonons and thermophysical properties of U 1_ y Pu y O 2 mixed oxide (MOX) fuels, IC Njifon and E Torres, JOURNAL OF NUCLEAR MATERIALS, 537, 152158 (2020). (DOI: 10.1016/j.jnucmat.2020.152158) (abstract)
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The formation and accumulation of radiation-induced defects and the role of lamellar interfaces in radiation damage of titanium aluminum alloy irradiated with Kr-ions at room temperature, HL Zhu and MJ Qin and R Aughterson and T Wei and G Lumpkin and Y Ma and HJ Li, ACTA MATERIALIA, 195, 654-667 (2020). (DOI: 10.1016/j.actamat.2020.06.009) (abstract)
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Using molecular dynamics to determine mechanical grain boundary energies and capture their dependence on residual Burgers vector, segregation and grain size, F Shuang and KE Aifantis, ACTA MATERIALIA, 195, 358-370 (2020). (DOI: 10.1016/j.actamat.2020.05.014) (abstract)
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Twisting of pre-twinned alpha-Fe nanowires: from mild to wild avalanche dynamics, Y Yang and SZ Li and XD Ding and J Sun and J Weiss and EKH Salje, ACTA MATERIALIA, 195, 50-58 (2020). (DOI: 10.1016/j.actamat.2020.04.023) (abstract)
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Molecular dynamics study on the coalescence and break-up behaviors of ionic droplets under DC electric field, FH Song and H Niu and J Fan and QC Chen and G Wang and L Liu, JOURNAL OF MOLECULAR LIQUIDS, 312, 113195 (2020). (DOI: 10.1016/j.molliq.2020.113195) (abstract)
Molecular dynamic simulation of Argon boiling flow inside smooth and rough microchannels by considering the effects of cubic barriers, S Rostami and M Zarringhalam and A Alizadeh and D Toghraie and AS Goldanlou, JOURNAL OF MOLECULAR LIQUIDS, 312, 113130 (2020). (DOI: 10.1016/j.molliq.2020.113130) (abstract)
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Effects of additives on oil displacement in nanocapillaries: A mesoscale simulation study, GCQ da Silva and R Giro and BAC Horta and RF Neumann and M Engel and MB Steiner, JOURNAL OF MOLECULAR LIQUIDS, 312, 112953 (2020). (DOI: 10.1016/j.molliq.2020.112953) (abstract)
Coupled thermodynamically consistent thermo-mechanical model of silica glass subjected to hypervelocity impact, Y Jiao and J Fish, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 368, 113153 (2020). (DOI: 10.1016/j.cma.2020.113153) (abstract)
Ionic self-diffusion and the glass transition anomaly in aluminosilicates, A Atila and S Ouaskit and A Hasnaoui, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 17205-17212 (2020). (DOI: 10.1039/d0cp02910f) (abstract)
Uncertainty quantification in molecular simulations with dropout neural network potentials, MJ Wen and EB Tadmor, NPJ COMPUTATIONAL MATERIALS, 6, 124 (2020). (DOI: 10.1038/s41524-020-00390-8) (abstract)
Sound attenuation in finite-temperature stable glasses, LJ Wang and G Szamel and E Flenner, SOFT MATTER, 16, 7165-7171 (2020). (DOI: 10.1039/d0sm00633e) (abstract)
Observation of soft glassy behavior in a magnetic colloid exposed to an external magnetic field, S Vinod and PJ Camp and J Philip, SOFT MATTER, 16, 7126-7136 (2020). (DOI: 10.1039/d0sm00830c) (abstract)
Stability of amphiphilic Janus dimers in shear flow: a molecular dynamics study, S Safaei and SC Hendy and GR Willmott, SOFT MATTER, 16, 7116-7125 (2020). (DOI: 10.1039/d0sm00871k) (abstract)
Mechanochemical synthesis of glycine oligomers in a virtual rotational diamond anvil cell, BA Steele and N Goldman and IFW Kuo and MP Kroonblawd, CHEMICAL SCIENCE, 11, 7760-7771 (2020). (DOI: 10.1039/d0sc00755b) (abstract)
Temperature Effects on the Fracture Dynamics and Elastic Properties of Popgraphene Membranes, ML Pereira and LA Ribeiro and WHS Brandao and AL Aguiar and DS Galvao and JM de Sousa, CHEMPHYSCHEM, 21, 1918-1924 (2020). (DOI: 10.1002/cphc.202000403) (abstract)
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The OpenKIM processing pipeline: A cloud-based automatic material property computation engine, DS Karls and M Bierbaum and AA Alemi and RS Elliott and JP Sethna and EB Tadmor, JOURNAL OF CHEMICAL PHYSICS, 153, 064104 (2020). (DOI: 10.1063/5.0014267) (abstract)
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Disorder-induced electron and hole trapping in amorphous TiO2, D Mora- Fonz and M Kaviani and AL Shluger, PHYSICAL REVIEW B, 102, 054205 (2020). (DOI: 10.1103/PhysRevB.102.054205) (abstract)
Enhancement of oxygen reduction reaction activity by grain boundaries in platinum nanostructures, EB Zhu and W Xue and SY Wang and XC Yan and JX Zhou and Y Liu and J Cai and ES Liu and QY Jia and XF Duan and YJ Li and H Heinz and Y Huang, NANO RESEARCH, 13, 3310-3314 (2020). (DOI: 10.1007/s12274-020-3007-2) (abstract)
Dependence of Tribological Performance and Tribopolymerization on the Surface Binding Strength of Selected Cycloalkane-Carboxylic Acid Additives, Q Ma and AM Khan and QJ Wang and Yip-Wah-Chung, TRIBOLOGY LETTERS, 68, 86 (2020). (DOI: 10.1007/s11249-020-01329-2) (abstract)
Nanoconfined Water Dynamics in Multilayer Graphene Nanopores, JC Pan and SB Xiao and ZL Zhang and N Wei and JY He and JH Zhao, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 17819-17828 (2020). (DOI: 10.1021/acs.jpcc.0c04897) (abstract)
Hydrogen Bond Exchange and Ca2+ Binding of Aqueous N-Methylacetamide Revealed by 2DIR Spectroscopy, OM Cracchiolo and DK Geremia and SA Corcelli and AL Serrano, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 6947-6954 (2020). (DOI: 10.1021/acs.jpcb.0c02444) (abstract)
Efficient optimization method for finding minimum energy paths of magnetic transitions, AV Ivanov and D Dagbartsson and J Tranchida and VM Uzdin and H Jonsson, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 345901 (2020). (DOI: 10.1088/1361-648X/ab8b9c) (abstract)
Tubulin islands containing slowly hydrolyzable GTP analogs regulate the mechanism and kinetics of microtubule depolymerization, JA Bollinger and ZI Imam and MJ Stevens and GD Bachand, SCIENTIFIC REPORTS, 10, 13661 (2020). (DOI: 10.1038/s41598-020-70602-0) (abstract)
Creation of Single-Photon Emitters in WSe2 Monolayers Using Nanometer- Sized Gold Tips, LT Peng and H Chan and P Choo and TW Odom and SKRS Sankaranarayanan and XD Ma, NANO LETTERS, 20, 5866-5872 (2020). (DOI: 10.1021/acs.nanolett.0c01789) (abstract)
Voltage-Induced Rearrangements in Atomic-Size Contacts, M Ring and D Weber and P Haiber and F Pauly and P Nielaba and E Scheer, NANO LETTERS, 20, 5773-5778 (2020). (DOI: 10.1021/acs.nanolett.0c01597) (abstract)
How Universal Is the Wetting Aging in 2D Materials, X Chen and ZB Yang and SZ Feng and TW Golbek and WH Xu and HJ Butt and T Weidner and ZP Xu and JH Hao and ZK Wang, NANO LETTERS, 20, 5670-5677 (2020). (DOI: 10.1021/acs.nanolett.0c00855) (abstract)
Mesoscale structure-based investigation of polyurea dynamic modulus and shock-wave dissipation, KL Yao and ZL Liu and T Li and BH Guo and Z Zhuang, POLYMER, 202, 122741 (2020). (DOI: 10.1016/j.polymer.2020.122741) (abstract)
Investigating nature of stresses in extension and compression of glassy polymers via stress relaxation, JN Liu and YX Zheng and Z Zhao and M Yuan and M Tsige and SQ Wang, POLYMER, 202, 122517 (2020). (DOI: 10.1016/j.polymer.2020.122517) (abstract)
Out-of-plane permittivity of confined water, H Jalali and H Ghorbanfekr and I Hamid and M Neek-Amal and R Rashidi and FM Peeters, PHYSICAL REVIEW E, 102, 022803 (2020). (DOI: 10.1103/PhysRevE.102.022803) (abstract)
Observation of reduced thermal conductivity in a metal-organic framework due to the presence of adsorbates, H Babaei and ME DeCoster and M Jeong and ZM Hassan and T Islamoglu and H Baumgart and AJH McGaughey and E Redel and OK Farha and PE Hopkins and JA Malen and CE Wilmer, NATURE COMMUNICATIONS, 11, 4010 (2020). (DOI: 10.1038/s41467-020-17822-0) (abstract)
Structure and Mechanics of Bundled Semiflexible Polymer Networks, EP DeBenedictis and Y Zhang and S Keten, MACROMOLECULES, 53, 6123-6134 (2020). (DOI: 10.1021/acs.macromol.0c00191) (abstract)
Reliable Computational Prediction of the Supramolecular Ordering of Complex Molecules under Electrochemical Conditions, B Hartl and S Sharma and O Brugner and SFL Mertens and M Walter and G Kahl, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 5227-5243 (2020). (DOI: 10.1021/acs.jctc.9b01251) (abstract)
Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch, GQ Zhou and B Nebgen and N Lubbers and W Malone and AMN Niklasson and S Tretiak, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 4951-4962 (2020). (DOI: 10.1021/acs.jctc.0c00243) (abstract)
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Neural network potential from bispectrum components: A case study on crystalline silicon, H Yanxon and D Zagaceta and BC Wood and Q Zhu, JOURNAL OF CHEMICAL PHYSICS, 153, 054118 (2020). (DOI: 10.1063/5.0014677) (abstract)
Water desalination of a new three-dimensional covalent organic framework: a molecular dynamics simulation study, YF Zhang and TM Fang and QG Hou and Z Li and YG Yan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 16978-16984 (2020). (DOI: 10.1039/d0cp01792b) (abstract)
Search for stable cocrystals of energetic materials using the evolutionary algorithm USPEX, M Pakhnova and I Kruglov and A Yanilkin and AR Oganov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 16822-16830 (2020). (DOI: 10.1039/d0cp03042b) (abstract)
Revisiting stress-strain behavior and mechanical reinforcement of polymer nanocomposites from molecular dynamics simulations, JX Shen and XS Lin and J Liu and X Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 16760-16771 (2020). (DOI: 10.1039/d0cp02225j) (abstract)
Molecular docking and molecular dynamics simulation studies on the adsorption/desorption behavior of bone morphogenetic protein-7 on the beta-tricalcium phosphate surface, XY Zhao and ZY Xue and KF Wang and X Wang and DG Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 16747-16759 (2020). (DOI: 10.1039/d0cp01950j) (abstract)
Intersectional nanotwinned diamond-the hardest polycrystalline diamond by design, JW Xiao and B Wen and B Xu and XY Zhang and YB Wang and YJ Tian, NPJ COMPUTATIONAL MATERIALS, 6, 119 (2020). (DOI: 10.1038/s41524-020-00387-3) (abstract)
Electric field effects on hydrogen/methane oxidation: A reactive force field based molecular dynamics study, FZ Sun and WL Zeng, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 20194-20199 (2020). (DOI: 10.1016/j.ijhydene.2019.12.145) (abstract)
Origin and evolution of ultraflat bands in twisted bilayer transition metal dichalcogenides: Realization of triangular quantum dots, MH Naik and S Kundu and I Maity and M Jain, PHYSICAL REVIEW B, 102, 075413 (2020). (DOI: 10.1103/PhysRevB.102.075413) (abstract)
The proteasome controls ESCRT-III-mediated cell division in an archaeon, GT Risa and F Hurtig and S Bray and AE Hafner and L Harker- Kirschneck and P Faull and C Davis and D Papatziamou and DR Mutavchiev and C Fan and L Meneguello and AA Pulschen and G Dey and S Culley and M Kilkenny and DP Souza and L Pellegrini and RAM de Bruin and R Henriques and AP Snijders and A Saric and AC Lindas and NP Robinson and B Baum, SCIENCE, 369, 642-+ (2020). (DOI: 10.1126/science.aaz2532) (abstract)
Many-body reactive force field development for carbon condensation in C/O systems under extreme conditions, RK Lindsey and N Goldman and LE Fried and S Bastea, JOURNAL OF CHEMICAL PHYSICS, 153, 054103 (2020). (DOI: 10.1063/5.0012840) (abstract)
Electronic density of states engineering of a 3D 14 nm Si/Ge alloy metalattice, ZH Huang and RX Wang, JOURNAL OF APPLIED PHYSICS, 128, 054302 (2020). (DOI: 10.1063/5.0011079) (abstract)
Global optimization of copper clusters at the ZnO(10(1)over-bar0) surface using a DFT-based neural network potential and genetic algorithms, ML Paleico and J Behler, JOURNAL OF CHEMICAL PHYSICS, 153, 054704 (2020). (DOI: 10.1063/5.0014876) (abstract)
Unusual internal friction and its size dependence in nanoscale metallic glasses, GJ Yang and RS Wang and MX Wang and LF Liu and LT Kong and JF Li, JOURNAL OF APPLIED PHYSICS, 128, 055103 (2020). (DOI: 10.1063/5.0013705) (abstract)
A protocol for preparing explicitly solvated systems for stable molecular dynamics simulations, DR Roe and BR Brooks, JOURNAL OF CHEMICAL PHYSICS, 153, 054123 (2020). (DOI: 10.1063/5.0013849) (abstract)
Parallel algorithms for hyperdynamics and local hyperdynamics, SJ Plimpton and D Perez and AF Voter, JOURNAL OF CHEMICAL PHYSICS, 153, 054116 (2020). (DOI: 10.1063/5.0014448) (abstract)
Design of nearly perfect hyperuniform polymeric materials, A Chremos, JOURNAL OF CHEMICAL PHYSICS, 153, 054902 (2020). (DOI: 10.1063/5.0017861) (abstract)
Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells, GC Zhang and XK Chen and JY Xiao and PCY Chow and MR Ren and G Kupgan and XC Jiao and CCS Chan and XY Du and RX Xia and ZM Chen and J Yuan and YQ Zhang and SF Zhang and YD Liu and YP Zou and H Yan and KS Wong and V Coropceanu and N Li and CJ Brabec and JL Bredas and HL Yip and Y Cao, NATURE COMMUNICATIONS, 11, 3943 (2020). (DOI: 10.1038/s41467-020-17867-1) (abstract)
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Molecular dynamic study of temperature dependence of mechanical properties and plastic inception of CoCrCuFeNi high-entropy alloy, J Liu, PHYSICS LETTERS A, 384, 126516 (2020). (DOI: 10.1016/j.physleta.2020.126516) (abstract)
3D Ordering at the Liquid-Solid Polar Interface of Nanowires, M Zamani and G Imbalzano and N Tappy and DTL Alexander and S Marti-Sanchez and L Ghisalberti and QM Ramasse and M Friedl and G Tutuncuoglu and L Francaviglia and S Bienvenue and C Hebert and J Arbiol and M Ceriotti and AFI Morral, ADVANCED MATERIALS, 32, 2001030 (2020). (DOI: 10.1002/adma.202001030) (abstract)
Impact-Induced Removal of a Deposited Droplet: Implications for Self- Cleaning Properties, T Li and MY Li and H Li, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 6396-6403 (2020). (DOI: 10.1021/acs.jpclett.0c01718) (abstract)
Efficient Atomic-Resolution Uncertainty Estimation for Neural Network Potentials Using a Replica Ensemble, W Jeong and D Yoo and K Lee and J Jung and S Han, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 6090-6096 (2020). (DOI: 10.1021/acs.jpclett.0c01614) (abstract)
On the Edge of Bilayered Graphene: Unexpected Atomic Geometry and Specific Electronic Properties, SV Erohin and LA Chernozatonskii and PB Sorokin, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 5871-5876 (2020). (DOI: 10.1021/acs.jpclett.0c01341) (abstract)
Heterogeneous Rotational Dynamics of Imidazolium-Based Organic Ionic Plastic Crystals, CB Park and BJ Sung, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 6894-6904 (2020). (DOI: 10.1021/acs.jpcb.0c02433) (abstract)
Atomistic Simulation-Based Cohesive Zone Law of Hydrogenated Grain Boundaries of Graphene, MSR Elapolu and A Tabarraei, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 17308-17319 (2020). (DOI: 10.1021/acs.jpcc.0c04122) (abstract)
Effects of Free Volume on Shock-Wave Energy Absorption in A Metal- Organic Framework: A Molecular Dynamics Investigation, K Banlusan and V Amornkitbamrung, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 17027-17038 (2020). (DOI: 10.1021/acs.jpcc.0c04381) (abstract)
Enhancement of Interfacial Thermal Transport between Metal and Organic Semiconductor Using Self-Assembled Monolayers with Different Terminal Groups, HZ Fan and M Wang and D Han and JZ Zhang and JC Zhang and XY Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 16748-16757 (2020). (DOI: 10.1021/acs.jpcc.0c02753) (abstract)
Elucidating the effect of CaF 2 on structure, biocompatibility and antibacterial properties of S53P4 glass, S Prasad and S Ganisetti and A Jana and S Kant and PK Sinha and S Tripathy and K Illath and TG Ajithkumar and K Annapurna and AR Allu and K Biswas, JOURNAL OF ALLOYS AND COMPOUNDS, 831 (2020). (abstract)
Thermodynamic stability and vibrational anharmonicity of black phosphorene-beyond quasi-harmonic analysis, P Anees, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 335402 (2020). (DOI: 10.1088/1361-648X/ab8761) (abstract)
Quasi-equilibrium predictions of water desorption kinetics from rapidly-heated metal oxide surfaces, K Leung and LJ Criscenti and AC Robinson, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 335101 (2020). (DOI: 10.1088/1361-648X/ab85f6) (abstract)
Controlling Binder Adhesion to Impact Electrode Mesostructures and Transport, I Srivastava and DS Bolintineanu and JB Lechman and SA Roberts, ACS APPLIED MATERIALS & INTERFACES, 12, 34919-34930 (2020). (DOI: 10.1021/acsami.0c08251) (abstract)
Influence of atomic -scale defect on thermal conductivity of single - layer MoS 2 sheet, DS Chen and HF Chen and SQ Hu and H Guo and SW Sharshir and M An and WG Ma and X Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 831 (2020). (abstract)
Origins of the suppression of fibril formation in grafted methylcellulose solutions, V Sethuraman and KD Dorfman, PHYSICAL REVIEW MATERIALS, 4, 085601 (2020). (DOI: 10.1103/PhysRevMaterials.4.085601) (abstract)
Insights into Actin Polymerization and Nucleation Using a Coarse- Grained Model, BG Horan and AR Hall and D Vavylonis, BIOPHYSICAL JOURNAL, 119, 553-566 (2020). (DOI: 10.1016/j.bpj.2020.06.019) (abstract)
Coarse-Grained Modeling of Pore Dynamics on the Red Blood Cell Membrane under Large Deformations, M Razizadeh and M Nikfar and R Paul and YL Liu, BIOPHYSICAL JOURNAL, 119, 471-482 (2020). (DOI: 10.1016/j.bpj.2020.06.016) (abstract)
Deformation of a Liquid Near an AFM Tip: Molecular Dynamics Approach, L Hilaire and B Siboulet and R Ledesma-Alonso and D Legendre and P Tordjeman and S Charton and JF Dufreche, LANGMUIR, 36, 8993-9004 (2020). (DOI: 10.1021/acs.langmuir.0c00023) (abstract)
Molecular Fractionation in the Organic Materials of Source Rocks, S Alafnan and AS Sultan and J Aljaberi, ACS OMEGA, 5, 18968-18974 (2020). (DOI: 10.1021/acsomega.0c02239) (abstract)
Transport Properties of Waxy Crude Oil: A Molecular Dynamics Simulation Study, XJ Chen and L Hou and XY Wei and D Bedrov, ACS OMEGA, 5, 18557-18564 (2020). (DOI: 10.1021/acsomega.0c00070) (abstract)
Plato's cube and the natural geometry of fragmentation, G Domokos and DJ Jerolmack and F Kun and J Torok, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 18178-18185 (2020). (DOI: 10.1073/pnas.2001037117) (abstract)
Selective excitation of two-wave structure depending on crystal orientation under shock compression, QL Xiong and T Shimada and T Kitamura and ZH Li, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 63, 114611 (2020). (DOI: 10.1007/s11433-020-1555-y) (abstract)
Structure and atomic transport of liquid titanium from a pair potential model, AB Patel and H Sheng, PHYSICAL REVIEW B, 102, 064101 (2020). (DOI: 10.1103/PhysRevB.102.064101) (abstract)
Nonequilibrium master kinetic equation modeling of colloidal gelation, J Rouwhorst and P Schall and C Ness and T Blijdenstein and A Zaccone, PHYSICAL REVIEW E, 102, 022602 (2020). (DOI: 10.1103/PhysRevE.102.022602) (abstract)
Effective aspect ratio of helices in shear flow, B Rost and JT Stimatze and DA Egolf and JS Urbach, PHYSICAL REVIEW E, 102, 023103 (2020). (DOI: 10.1103/PhysRevE.102.023103) (abstract)
Anisotropic In-Plane Phonon Transport in Silicon Membranes Guided by Nanoscale Surface Resonators, S Neogi and D Donadio, PHYSICAL REVIEW APPLIED, 14, 024004 (2020). (DOI: 10.1103/PhysRevApplied.14.024004) (abstract)
Amorphous and 'crystalline' penta-silicene, VV Hoang and NH Giang and TQ Dong, PHILOSOPHICAL MAGAZINE, 100, 1962-1981 (2020). (DOI: 10.1080/14786435.2020.1750724) (abstract)
The Adhesion of Mica Nanolayers on a Silicon Substrate in Air, BW Yu and F Wang and SL Wang and YJ Hu and H Huang, ADVANCED MATERIALS INTERFACES, 7, 2000541 (2020). (DOI: 10.1002/admi.202000541) (abstract)
Atomistic Modeling of Grain Boundary Migration in Nickel, MA Korneva and SV Starikov and AP Zhilyaev and IS Akhatov and PA Zhilyaev, ADVANCED ENGINEERING MATERIALS, 22, 2000115 (2020). (DOI: 10.1002/adem.202000115) (abstract)
Insight into the mechanism of low friction and wear during the chemical mechanical polishing process of diamond: A reactive molecular dynamics simulation, S Yuan and XG Guo and JX Huang and YJ Gou and ZJ Jin and RK Kang and DM Guo, TRIBOLOGY INTERNATIONAL, 148, 106308 (2020). (DOI: 10.1016/j.triboint.2020.106308) (abstract)
Origins for the anisotropy of the friction force of diamond sliding on diamond, HZ Liu and WJ Zong and X Cheng, TRIBOLOGY INTERNATIONAL, 148, 106298 (2020). (DOI: 10.1016/j.triboint.2020.106298) (abstract)
Molecular dynamics simulation of argon cluster ion collisions with argon atoms, VV Sirotkin, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 476, 14-25 (2020). (DOI: 10.1016/j.nimb.2020.05.004) (abstract)
Molecular dynamics simulations of interactions of organic molecules found in oil with smectite: Influence of brine chemistry on oil recovery, M Szczerba and DK McCarty and A Derkowski and M Kowalik, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 191, 107148 (2020). (DOI: 10.1016/j.petrol.2020.107148) (abstract)
Probing the compound effect of spatially varying intrinsic defects and doping on mechanical properties of hybrid graphene monolayers, KK Gupta and T Mukhopadhyay and A Roy and S Dey, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 50, 44-58 (2020). (DOI: 10.1016/j.jmst.2020.03.004) (abstract)
Coupled molecular dynamics and micromechanics study of planar elastic properties of graphene with void defects, T Doan and H Le-Quang and QD To, MECHANICS OF MATERIALS, 147, 103450 (2020). (DOI: 10.1016/j.mechmat.2020.103450) (abstract)
AMR-based molecular dynamics for non-uniform, highly dynamic particle simulations, R Prat and T Carrard and L Soulard and O Durand and R Namyst and L Colombet, COMPUTER PHYSICS COMMUNICATIONS, 253, 107177 (2020). (DOI: 10.1016/j.cpc.2020.107177) (abstract)
Silica nanocluster binding rate coefficients from molecular dynamics trajectory calculations, E Goudeli and J Lee and CJ Hogan, JOURNAL OF AEROSOL SCIENCE, 146, 105558 (2020). (DOI: 10.1016/j.jaerosci.2020.105558) (abstract)
Effect of lattice defects on the plastic Poisson's ratio of nanoporous gold, LX Cao and Z Zeng and FF Fan, SCRIPTA MATERIALIA, 185, 175-180 (2020). (DOI: 10.1016/j.scriptamat.2020.03.046) (abstract)
A molecular to macro level assessment of direct contact membrane distillation for separating organics from water, S Pillai and A Santana and R Das and BR Shrestha and E Manalastas and H Mishra, JOURNAL OF MEMBRANE SCIENCE, 608, 118140 (2020). (DOI: 10.1016/j.memsci.2020.118140) (abstract)
Effect of porosity and temperature on thermal conductivity of jennite: A molecular dynamics study, SN Hong and CJ Yu and US Hwang and CH Kim and BH Ri, MATERIALS CHEMISTRY AND PHYSICS, 250, 123146 (2020). (DOI: 10.1016/j.matchemphys.2020.123146) (abstract)
Molecular insight into the aggregation and dispersion behavior of modified nanoparticles, TM Fang and YN Zhang and YG Yan and CL Dai and J Zhang, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 191, 107193 (2020). (DOI: 10.1016/j.petrol.2020.107193) (abstract)
Does GaAs bulk lattice really expand due to defects in the low concentration regime?, MC Escano and TQ Nguyen, SOLID STATE COMMUNICATIONS, 316, 113918 (2020). (DOI: 10.1016/j.ssc.2020.113918) (abstract)
Controllable dewetting transition on graphene-based nanotextured surfaces, HR Ren and F Yang and C Li and C Deng, APPLIED SURFACE SCIENCE, 520, 146374 (2020). (DOI: 10.1016/j.apsusc.2020.146374) (abstract)
Disconnection-mediated twin embryo growth in Mg, Y Hu and V Turlo and IJ Beyerlein and S Mahajan and EJ Lavernia and JM Schoenung and TJ Rupert, ACTA MATERIALIA, 194, 437-451 (2020). (DOI: 10.1016/j.actamat.2020.04.010) (abstract)
On the temperature dependence of grain boundary mobility, KT Chen and J Han and DJ Srolovitz, ACTA MATERIALIA, 194, 412-421 (2020). (DOI: 10.1016/j.actamat.2020.04.057) (abstract)
Novel atomic-scale mechanism of incipient plasticity in a chemically complex CrCoNi medium-entropy alloy associated with inhomogeneity in local chemical environment, FH Cao and YJ Wang and LH Dai, ACTA MATERIALIA, 194, 283-294 (2020). (DOI: 10.1016/j.actamat.2020.05.042) (abstract)
Revealing the atomistic mechanisms of strain glass transition in ferroelastics, CX Liang and D Wang and Z Wang and XD Ding and YZ Wang, ACTA MATERIALIA, 194, 134-143 (2020). (DOI: 10.1016/j.actamat.2020.04.014) (abstract)
Thermal energy transport across the graphene/C3N interface, JR Song and ZH Xu and XD He, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 157, 119954 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119954) (abstract)
Ballistic-diffusive phonon transport and thermal rectification across single-molecule junctions, CH Diao and Z Yang and Y Dong and YY Duan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 157, 119851 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119851) (abstract)
Multiscale Modeling and Simulation of Heat Transfer between Alumina Nanoparticles and Helium Gas, P Kulkarni and J Thoudam and M Doiphode and D Sundaram, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 156, 119806 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119806) (abstract)
Evaporation Kinetics of Nano Water Droplets using Coarse-Grained Molecular Dynamic Simulations, HT Kieu and AYC Tsang and K Zhou and AWK Law, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 156, 119884 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119884) (abstract)
Computing critical energy release rates for fracture in atomistic simulations, GQ Xu and MJ Demkowicz, COMPUTATIONAL MATERIALS SCIENCE, 181, 109738 (2020). (DOI: 10.1016/j.commatsci.2020.109738) (abstract)
Two-dimensional FeC compound with square and triangle lattice structure - Molecular dynamics and DFT study, VV Hoang and NTT Tran and NH Giang and TQ Dong, COMPUTATIONAL MATERIALS SCIENCE, 181, 109730 (2020). (DOI: 10.1016/j.commatsci.2020.109730) (abstract)
Crystallization of amorphous GeTe simulated by neural network potential addressing medium-range order, D Lee and K Lee and D Yoo and W Jeong and S Han, COMPUTATIONAL MATERIALS SCIENCE, 181, 109725 (2020). (DOI: 10.1016/j.commatsci.2020.109725) (abstract)
Effects of cascade-induced dislocation structures on the long-term microstructural evolution in tungsten, G Bonny and N Castin and A Bakaev and AE Sand and D Terentyev, COMPUTATIONAL MATERIALS SCIENCE, 181, 109727 (2020). (DOI: 10.1016/j.commatsci.2020.109727) (abstract)
Molecular Dynamics Simulations of the Effects of Surface Sinusoidal Nanostructures on Nanoscale Liquid Film Phase-Change, Q Cao and Z Cui, JOURNAL OF THERMAL SCIENCE, 29, 1076-1084 (2020). (DOI: 10.1007/s11630-019-1152-2) (abstract)
Molecular insight into the boundary conditions of water flow in clay nanopores, SY Zhan and YL Su and ZH Jin and WD Wang and MY Cai and L Li and YM Hao, JOURNAL OF MOLECULAR LIQUIDS, 311, 113292 (2020). (DOI: 10.1016/j.molliq.2020.113292) (abstract)
Acetonitrile confined in carbon nanotubes, part I: Structure, dynamic and transport properties, M Orhan and A Kinaci and T Cagin, JOURNAL OF MOLECULAR LIQUIDS, 311, 113053 (2020). (DOI: 10.1016/j.molliq.2020.113053) (abstract)
Molecular dynamics simulation study on the wetting behavior of liquid iron and graphite, CH Jiang and ZX Xiong and KJ Li and JL Zhang and ZJ Liu and W Liang and MM Sun and ZM Wang, JOURNAL OF MOLECULAR LIQUIDS, 311, 113350 (2020). (DOI: 10.1016/j.molliq.2020.113350) (abstract)
Effects of simulation system on the phase transition behavior of liquid film: A molecular dynamics study, YJ Chen and Q Cao and JF Li and B Yu and WQ Tao, JOURNAL OF MOLECULAR LIQUIDS, 311, 113306 (2020). (DOI: 10.1016/j.molliq.2020.113306) (abstract)
Effect of water occupancy on the excess adsorption of methane in montmorillonites, L Wang and DB Wang and CH Cai and N Li and L Zhang and ML Yang, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 80, 103393 (2020). (DOI: 10.1016/j.jngse.2020.103393) (abstract)
Co-segregation of Mg and Zn atoms at the planar eta(1)-precipitate/Al matrix interface in an aged Al-Zn-Mg alloy, BQ Cheng and XJ Zhao and Y Zhang and HW Chen and I Polmear and JF Nie, SCRIPTA MATERIALIA, 185, 51-55 (2020). (DOI: 10.1016/j.scriptamat.2020.04.004) (abstract)
Significant enhancement of thermal boundary conductance in graphite/Al interface by ion intercalation, ZY Wei and WJ Ju and KD Bi and JK Yang and YF Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 157, 119946 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119946) (abstract)
DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models, YZ Zhang and HD Wang and WJ Chen and JZ Zeng and LF Zhang and H Wang and E Weinan, COMPUTER PHYSICS COMMUNICATIONS, 253, 107206 (2020). (DOI: 10.1016/j.cpc.2020.107206) (abstract)
Key factors governing lifetime of carbyne-graphene nanoelements, S Kotrechko and A Timoshevskii and E Kolyvoshko and Y Matviychuk and N Stetsenko and I Mikhailovskij, THEORETICAL AND APPLIED FRACTURE MECHANICS, 108, 102609 (2020). (DOI: 10.1016/j.tafmec.2020.102609) (abstract)
Effects of solutes on dislocation nucleation and interface sliding of bimetal semi-coherent interface, CJ Wang and BN Yao and ZR Liu and XF Kong and D Legut and RF Zhang and Y Deng, INTERNATIONAL JOURNAL OF PLASTICITY, 131, 102725 (2020). (DOI: 10.1016/j.ijplas.2020.102725) (abstract)
Cost-effective materials discovery: Bayesian optimization across multiple information sources, HC Herbol and M Poloczek and P Clancy, MATERIALS HORIZONS, 7, 2113-2123 (2020). (DOI: 10.1039/d0mh00062k) (abstract)
Fracture toughness and crack propagation behavior of nanoscale beryllium oxide graphene-like structures: A molecular dynamics simulation analysis, MZ Dehaghani and AH Mashhadzadeh and A Salmankhani and Z Karami and S Habibzadeh and MR Ganjali and MR Saeb, ENGINEERING FRACTURE MECHANICS, 235, 107194 (2020). (DOI: 10.1016/j.engfracmech.2020.107194) (abstract)
Structural evolution of BCN systems from graphene oxide towards electrocatalytically active atomic layers, S Bawari and K Sharma and G Kalita and PK Madhu and TN Narayanan and J Mondal, MATERIALS CHEMISTRY FRONTIERS, 4, 2330-2338 (2020). (DOI: 10.1039/d0qm00220h) (abstract)
Compaction simulation of crystalline nano-powders under cold compaction process with molecular dynamics analysis, AR Khoei and AR Sameti and H Mofatteh, POWDER TECHNOLOGY, 373, 741-753 (2020). (DOI: 10.1016/j.powtec.2020.06.069) (abstract)
Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions, M Brehm and J Radicke and M Pulst and F Shaabani and D Sebastiani and J Kressler, MOLECULES, 25, 3539 (2020). (DOI: 10.3390/molecules25153539) (abstract)
A Review of Experimentally Informed Micromechanical Modeling of Nanoporous Metals: From Structural Descriptors to Predictive Structure- Property Relationships, C Richert and N Huber, MATERIALS, 13, 3307 (2020). (DOI: 10.3390/ma13153307) (abstract)
Modeling and analysis of tool wear mechanisms in diamond turning of copper beryllium alloy, A Sharma and SS Joshi and D Datta and R Balasubramaniam, JOURNAL OF MANUFACTURING PROCESSES, 56, 439-450 (2020). (DOI: 10.1016/j.jmapro.2020.04.053) (abstract)
Rake angle effect in cutting-based single atomic layer removal, WK Xie and FZ Fang, JOURNAL OF MANUFACTURING PROCESSES, 56, 280-294 (2020). (DOI: 10.1016/j.jmapro.2020.04.068) (abstract)
A multiscale modeling on fracture and strength of graphene platelets reinforced epoxy, PL Bian and W Verestek and S Yan and X Xu and H Qing and S Schmauder, ENGINEERING FRACTURE MECHANICS, 235, 107197 (2020). (DOI: 10.1016/j.engfracmech.2020.107197) (abstract)
Enhanced desalination performance in compacted carbon-based reverse osmosis membranes, H Kitano and K Takeuchi and J Ortiz-Medina and I Ito and A Morelos-Gomez and R Cruz-Silva and T Yokokawa and M Terrones and A Yamaguchi and T Hayashi and M Endo, NANOSCALE ADVANCES, 2, 3444-3451 (2020). (DOI: 10.1039/d0na00263a) (abstract)
Exploration of mechanical, thermal conductivity and electromechanical properties of graphene nanoribbon springs, B Javvaji and B Mortazavi and T Rabczuk and XY Zhuang, NANOSCALE ADVANCES, 2, 3394-3403 (2020). (DOI: 10.1039/d0na00217h) (abstract)
Multicomponent Shale Oil Flow in Real Kerogen Structures via Molecular Dynamic Simulation, J Liu and Y Zhao and YF Yang and QY Mei and S Yang and CC Wang, ENERGIES, 13, 3815 (2020). (DOI: 10.3390/en13153815) (abstract)
Placement of tyrosine residues as a design element for tuning the phase transition of elastin-peptide-containing conjugates: experiments and simulations, PA Taylor and HF Huang and KL Kiick and A Jayaraman, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 1239-1254 (2020). (DOI: 10.1039/d0me00051e) (abstract)
Modeling diffusion of nanocars on a Cu (110) surface, KB Sezginel and CE Wilmer, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 1186-1192 (2020). (DOI: 10.1039/c9me00171a) (abstract)
Investigation of gas separation technique based on selective rotational excitation of different species by a laser, N Andric and P Jenny, PHYSICS OF FLUIDS, 32, 087106 (2020). (DOI: 10.1063/5.0013007) (abstract)
Surface slip on rotating graphene membrane enables the temporal selectivity that breaks the permeability-selectivity trade-off, ZQ Zhang and SF Li and BX Mi and JB Wang and JN Ding, SCIENCE ADVANCES, 6, eaba9471 (2020). (DOI: 10.1126/sciadv.aba9471) (abstract)
Focal construct geometry for high-intensity x-ray diffraction from laser-shocked polycrystalline, XH Chen and B Li and T Xue and J Li, REVIEW OF SCIENTIFIC INSTRUMENTS, 91, 083908 (2020). (DOI: 10.1063/1.5131857) (abstract)
Atomistic Investigation on the Wetting Behavior and Interfacial Joining of Polymer-Metal Interface, MY Zhou and L Fu and FZ Jiang and BY Jiang and D Drummer, POLYMERS, 12, 1696 (2020). (DOI: 10.3390/polym12081696) (abstract)
Machine Learning Enabled Prediction of Stacking Fault Energies in Concentrated Alloys, G Arora and DS Aidhy, METALS, 10, 1072 (2020). (DOI: 10.3390/met10081072) (abstract)
Sintering Process and Effects on LST and LST-GDC Particles Simulated by Molecular Dynamics Modeling Method, CY Liang and C Yang and JT Wang and PJ Lin and XK Li and XY Wu and JL Yuan, ENERGIES, 13, 4128 (2020). (DOI: 10.3390/en13164128) (abstract)
Crystallographic and Geometric Factors in the Shear Development in FCC Single Crystals: Molecular Dynamics Simulation and Experimental Study, DV Lychagin and AI Dmitriev and AY Nikonov and EA Alfyorova, CRYSTALS, 10, 666 (2020). (DOI: 10.3390/cryst10080666) (abstract)
Size effect of He clusters on the interactions with self-interstitial tungsten atoms at different temperatures*, JL Wang and WQ Dang and DP Liu and ZC Guo, CHINESE PHYSICS B, 29, 093101 (2020). (DOI: 10.1088/1674-1056/ab9619) (abstract)
Displacement cascade evolution in tungsten with pre-existing helium and hydrogen clusters: a molecular dynamics study, M Abu-Shams and J Moran and I Shabib, INTERNATIONAL JOURNAL OF MATERIALS RESEARCH, 111, 698-705 (2020). (DOI: 10.3139/146.111927) (abstract)
An anisotropic mesoscale model of fatigue failure in a titanium alloy containing duplex microstructure and hard alpha inclusions, DY Hu and JC Pan and JX Mao and XJ Guo and HB Ji and RQ Wang, MATERIALS & DESIGN, 193, 108844 (2020). (DOI: 10.1016/j.matdes.2020.108844) (abstract)
Molecular Dynamics Simulation of Glass Transition of the Supercooled Zr-Nb Melt, SS Kliavinek and LN Kolotova, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 131, 284-297 (2020). (DOI: 10.1134/S1063776120080105) (abstract)
Effects of interstitial carbon on the radiation tolerance of carbon- doped NiFe binary alloys from atomistic simulations, GJ Ge and FD Chen and XB Tang and H Huang and JW Lin and SK Shen and J Gao, NUCLEAR MATERIALS AND ENERGY, 24, 100785 (2020). (DOI: 10.1016/j.nme.2020.100785) (abstract)
Multinanoparticle translocations in phospholipid membranes: Translocation modes and dynamic processes, PP Xia and Y Shan and LL He and YY Ji and XH Wang and SB Li, CHINESE JOURNAL OF CHEMICAL PHYSICS, 33, 468-476 (2020). (DOI: 10.1063/1674-0068/cjcp1910174) (abstract)
Effects of Anisotropy on Single Crystal Silicon in Polishing Non- Continuous Surface, GL Wang and ZJ Feng and YH Hu and J Liu and QC Zheng, MICROMACHINES, 11, 742 (2020). (DOI: 10.3390/mi11080742) (abstract)
Construction of Ni-Al-Ru EAM potential and application in misfit dislocation system, EL Yue and T Yu and CY Wang and JP Du, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 30, 539-544 (2020). (DOI: 10.1016/j.pnsc.2020.08.006) (abstract)
Influence of composition and size on the thermodynamic stability and structural evolution of CuAlNi nanoclusters, Q Liu and Y Su and KK Song and XX Wang and PP Gao and CT Wang and YQ Xiao and XD Jian and P Qian, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 30, 477-484 (2020). (DOI: 10.1016/j.pnsc.2020.07.001) (abstract)
Accumulation of collagen molecular unfolding is the mechanism of cyclic fatigue damage and failure in collagenous tissues, JL Zitnay and GS Jung and AH Lin and Z Qin and Y Li and SM Yu and MJ Buehler and JA Weiss, SCIENCE ADVANCES, 6, eaba2795 (2020). (DOI: 10.1126/sciadv.aba2795) (abstract)
Slowing of acoustic waves in electrorheological and string-fluid complex plasmas, M Schwabe and SA Khrapak and SK Zhdanov and MY Pustylnik and C Rath and M Fink and M Kretschmer and AM Lipaev and VI Molotkov and AS Schmitz and MH Thoma and AD Usachev and AV Zobnin and GI Padalka and VE Fortov and OF Petrov and HM Thomas, NEW JOURNAL OF PHYSICS, 22, 083079 (2020). (DOI: 10.1088/1367-2630/aba91b) (abstract)
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Atomic origin of the morphological evolution of aluminum hydride (AlH3) nanoparticles during oxidation using reactive force field simulations, L Song and FQ Zhao and SY Xu and XH Ju, APPLIED SURFACE SCIENCE, 519, 146249 (2020). (DOI: 10.1016/j.apsusc.2020.146249) (abstract)
Many-body dissipative particle dynamics simulation of Newtonian and non-Newtonian nanodroplets spreading upon flat and textured substrates, H Chen and QC Nie and HS Fang, APPLIED SURFACE SCIENCE, 519, 146250 (2020). (DOI: 10.1016/j.apsusc.2020.146250) (abstract)
Effects of aggregate type and SBS copolymer on the interfacial heat transport ability of asphalt mixture using molecular dynamics simulation, HC Dan and ZM Zou and Z Zhang and JW Tan, CONSTRUCTION AND BUILDING MATERIALS, 250, 118922 (2020). (DOI: 10.1016/j.conbuildmat.2020.118922) (abstract)
Investigating the Mechanism of Lithium Transport at Solid Electrolyte Interphases, R Jorn and L Raguette and S Peart, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 16261-16270 (2020). (DOI: 10.1021/acs.jpcc.0c03018) (abstract)
Free-energy calculations of the host-guest association in grafted supramolecular assemblies, L Garnier and C Bonal and P Malfreyt, JOURNAL OF COMPUTATIONAL CHEMISTRY, 41, 2189-2196 (2020). (DOI: 10.1002/jcc.26382) (abstract)
Effect of Chain Configuration on Thermal Conductivity of Polyethylene-A Molecular Dynamic Simulation Study, X Zhang and Y Wang and R Xia and B Wu and P Chen and JS Qian and HJ Liang, CHINESE JOURNAL OF POLYMER SCIENCE, 38, 1418-1425 (2020). (DOI: 10.1007/s10118-020-2466-y) (abstract)
Thermally Induced Diffusion and Restructuring of Iron Triade (Fe, Co, Ni) Nanoparticles Passivated by Several Layers of Gold, M Schnedlitz and D Knez and M Lasserus and F Hofer and R Fernandez-Perea and AW Hauser and MP de Lara-Castells and WE Ernst, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 16680-16688 (2020). (DOI: 10.1021/acs.jpcc.0c04561) (abstract)
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Mesoscale Simulations of Quaternary Ammonium-Tethered Triblock Copolymers: Effects of the Degree of Functionalization and Styrene Content, XB Luo and HJ Liu and C Bae and ME Tuckerman and MA Hickner and SJ Paddison, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 16315-16323 (2020). (DOI: 10.1021/acs.jpcc.0c03903) (abstract)
A Deep-Learning Potential for Crystalline and Amorphous Li-Si Alloys, N Xu and Y Shi and Y He and Q Shao, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 16278-16288 (2020). (DOI: 10.1021/acs.jpcc.0c03333) (abstract)
Ether-Functionalized Sulfonium Ionic Liquid and Its Binary Mixtures with Acetonitrile as Electrolyte for Electrochemical Double Layer Capacitors: A Molecular Dynamics Study, AM Sampaio and LJA Siqueira, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 6679-6689 (2020). (DOI: 10.1021/acs.jpcb.0c02643) (abstract)
Parameterization of Unnatural Amino Acids with Azido and Alkynyl R-Groups for Use in Molecular Simulations, AK Smith and JW Wilkerson and TA Knotts, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 6246-6253 (2020). (DOI: 10.1021/acs.jpca.0c04605) (abstract)
Dynamics of water trapped in transition metal oxide-graphene nano- confinement, E Tendong and TS Dasgupta and J Chakrabarti, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 325101 (2020). (DOI: 10.1088/1361-648X/ab814f) (abstract)
Molecular dynamics simulation on structure evolution of silica glass in nano-cutting at high temperature, CL Liu and JN Chu and X Chen and JF Xiao and JF Xu, MOLECULAR SIMULATION, 46, 957-965 (2020). (DOI: 10.1080/08927022.2020.1791860) (abstract)
Molecular Dynamics Investigation on Thermal Conductivity and Phonon Transmission of Folded Graphene, J Gao and C Si and YR Yang and BY Cao and XD Wang, ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 9, 093005 (2020). (DOI: 10.1149/2162-8777/aba7fb) (abstract)
Inert gas bubble formation in magnetron sputtered thin-film CdTe solar cells, P Hatton and A Abbas and P Kaminski and S Yilmaz and M Watts and M Walls and P Goddard and R Smith, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 476, 20200056 (2020). (DOI: 10.1098/rspa.2020.0056) (abstract)
Influence of surface hydrophilicity and hydration on the rotational relaxation of supercooled water on graphene oxide surfaces, M Rajasekaran and KG Ayappa, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 16080-16095 (2020). (DOI: 10.1039/d0cp01515f) (abstract)
Epitaxial Formation of SiC on (100) Diamond, A Tsai and A Aghajamali and N Dontschuk and BC Johnson and M Usman and AK Schenk and M Sear and CI Pakes and LCL Hollenberg and JC McCallum and S Rubanov and A Tadich and NA Marks and A Stacey, ACS APPLIED ELECTRONIC MATERIALS, 2, 2003-2009 (2020). (DOI: 10.1021/acsaelm.0c00289) (abstract)
Self-assembly of polyelectrolyte diblock copolymers within mixtures of monovalent and multivalent counterions, LY Liu and ZX Yu and LX Liu and JQ Yang and QH Hao and T Wei and HG Tan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 16334-16344 (2020). (DOI: 10.1039/d0cp01019g) (abstract)
Evaporation of Ar/Kr mixtures on platinum surface: a molecular dynamics study, SY Cai and QB Li and C Liu and L Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 16157-16164 (2020). (DOI: 10.1039/d0cp02808h) (abstract)
Thermodynamics, dynamics, and structure of supercritical water at extreme conditions, TJ Yoon and LA Patel and TH Ju and MJ Vigil and AT Findikoglu and RP Currier and KA Maerzke, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 16051-16062 (2020). (DOI: 10.1039/d0cp02288h) (abstract)
Impact of anion shape on Li+ solvation and on transport properties for lithium-air batteries: a molecular dynamics study, J Fiates and Y Zhang and LFM Franco and EJ Maginn and G Doubek, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 15842-15852 (2020). (DOI: 10.1039/d0cp00853b) (abstract)
The strain-induced martensitic phase transformation of Fe-C alloys considering C addition: A molecular dynamics study, Y Jiao and WJ Dan and WG Zhang, JOURNAL OF MATERIALS RESEARCH, 35, 1803-1816 (2020). (DOI: 10.1557/jmr.2020.154) (abstract)
Principles Governing Control of Aggregation and Dispersion of Graphene and Graphene Oxide in Polymer Melts, JL Suter and RC Sinclair and PV Coveney, ADVANCED MATERIALS, 32, 2003213 (2020). (DOI: 10.1002/adma.202003213) (abstract)
Sampling mobility profiles of confined fluids with equilibrium molecular dynamics simulations, E Mangaud and B Rotenberg, JOURNAL OF CHEMICAL PHYSICS, 153, 044125 (2020). (DOI: 10.1063/5.0013952) (abstract)
Combining phonon accuracy with high transferability in Gaussian approximation potential models, J George and G Hautier and AP Bartok and G Csanyi and VL Deringer, JOURNAL OF CHEMICAL PHYSICS, 153, 044104 (2020). (DOI: 10.1063/5.0013826) (abstract)
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Unraveling the Water-Mediated Proton Conduction Mechanism along the Surface of Graphene Oxide, L Shi and ZX Ying and A Xu and YH Cheng, CHEMISTRY OF MATERIALS, 32, 6062-6069 (2020). (DOI: 10.1021/acs.chemmater.0c01512) (abstract)
ReaxFF Molecular Dynamics Simulation of Hydrostatic and Uniaxial Compression of Nitrate Energetic Materials, YP Zhang and QK Li and YH He, ACS OMEGA, 5, 18535-18543 (2020). (DOI: 10.1021/acsomega.0c02829) (abstract)
A Comparative Assessment of Emerging Solvents and Adsorbents for Mitigating CO2 Emissions From the Industrial Sector by Using Molecular Modeling Tools, D Bahamon and III Alkhatib and N Alkhatib and S Builes and M Sinnokrot and LF Vega, FRONTIERS IN ENERGY RESEARCH, 8, 165 (2020). (DOI: 10.3389/fenrg.2020.00165) (abstract)
Graphene Origami with Highly Tunable Coefficient of Thermal Expansion, DT Ho and HS Park and SY Kim and U Schwingenschlogl, ACS NANO, 14, 8969-8974 (2020). (DOI: 10.1021/acsnano.0c03791) (abstract)
Mechanics of Mineralized Collagen Fibrils upon Transient Loads, M Milazzo and GS Jung and S Danti and MJ Buehler, ACS NANO, 14, 8307-8316 (2020). (DOI: 10.1021/acsnano.0c02180) (abstract)
Solvent-Solvent Correlations across Graphene: The Effect of Image Charges, N Ojaghlou and D Bratko and M Salanne and M Shafiei and A Luzar, ACS NANO, 14, 7987-7998 (2020). (DOI: 10.1021/acsnano.9b09321) (abstract)
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Correlating dynamic microstructure to observed color in electrophoretic displays via in situ small-angle x-ray scattering, SC Bukosky and JA Hammons and B Giera and E Lee and J Han and MC Freyman and A Ivanovskaya and KG Krauter and JD Kuntz and MA Worsley and TYJ Han and WD Ristenpart and AJ Pascall, PHYSICAL REVIEW MATERIALS, 4, 075802 (2020). (DOI: 10.1103/PhysRevMaterials.4.075802) (abstract)
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Nano-topology optimization for materials design with atom-by-atom control, CT Chen and DC Chrzan and GX Gu, NATURE COMMUNICATIONS, 11, 3745 (2020). (DOI: 10.1038/s41467-020-17570-1) (abstract)
DICE: A Monte Carlo Code for Molecular Simulation Including the Configurational Bias Monte Carlo Method, HM Cezar and S Canuto and K Coutinho, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 3472-3488 (2020). (DOI: 10.1021/acs.jcim.0c00077) (abstract)
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How graphene oxide affects shape memory properties and strength of poly(l-lactide-co-epsilon-caprolactone), XJ Zhang and QS Yang and JS Leng, JOURNAL OF INTELLIGENT MATERIAL SYSTEMS AND STRUCTURES, 31, 2152-2164 (2020). (DOI: 10.1177/1045389X20942581) (abstract)
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Consistent Computational Modeling of Mechanical Properties of Carbon and Boron Nitride Nanotubes, V Vijayaraghavan and LC Zhang, JOM, 72, 3968-3976 (2020). (DOI: 10.1007/s11837-020-04287-1) (abstract)
Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide, G Sivaraman and AN Krishnamoorthy and M Baur and C Holm and M Stan and G Csanyi and C Benmore and A Vazquez- Mayagoitia, NPJ COMPUTATIONAL MATERIALS, 6, 104 (2020). (DOI: 10.1038/s41524-020-00367-7) (abstract)
The Electric Field and Microchannel Type Effects on H2O/Fe(3)O(4)Nanofluid Boiling Process: Molecular Dynamics Study, KG Dehkordi and A Karimipour and M Afrand and D Toghraie and AHM Isfahani, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 41, 132 (2020). (DOI: 10.1007/s10765-020-02714-8) (abstract)
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Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111), N Gerrits and J Geweke and EWF Smeets and J Voss and AM Wodtke and GJ Kroes, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 15944-15960 (2020). (DOI: 10.1021/acs.jpcc.0c03756) (abstract)
Fracture Toughness and Surface Energy Density of Kerogen by Molecular Dynamics Simulations in Tensile Failure, TH Wu and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 15895-15901 (2020). (DOI: 10.1021/acs.jpcc.0c03158) (abstract)
Microstructural and Electronic Properties of the YSZ/CeO2 Interface via Multiscale Modeling, KK Ghuman and E Gilardi and D Pergolesi and J Kilner and T Lippert, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 15680-15687 (2020). (DOI: 10.1021/acs.jpcc.0c01797) (abstract)
The Attraction of Water for Itself at Hydrophobic Quartz Interfaces, QA Besford and AJ Christofferson and J Kalayan and JU Sommer and RH Henchman, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 6369-6375 (2020). (DOI: 10.1021/acs.jpcb.0c04545) (abstract)
N-Heterocyclic Carbene Organocatalysis: With or Without Carbenes?, S Gehrke and O Holloczki, CHEMISTRY-A EUROPEAN JOURNAL, 26, 10140-10151 (2020). (DOI: 10.1002/chem.202002656) (abstract)
Polymer compaction and bridging-induced clustering of protein-inspired patchy particles, CA Brackley, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 314002 (2020). (DOI: 10.1088/1361-648X/ab7f6c) (abstract)
Scaling up the lattice dynamics of amorphous materials by orders of magnitude, I Kriuchevskyi and VV Palyulin and R Milkus and RM Elder and TW Sirk and A Zaccone, PHYSICAL REVIEW B, 102, 024108 (2020). (DOI: 10.1103/PhysRevB.102.024108) (abstract)
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Molecular dynamics-based analysis of the effect of voids and HCP-Phase inclusion on deformation of single-crystal CoCrFeMnNi high-entropy alloy, YM Qi and XH Chen and ML Feng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 791, 139444 (2020). (DOI: 10.1016/j.msea.2020.139444) (abstract)
Vibrational Analysis of Silicon Nanoparticles Using Simulation and Decomposition of Raman Spectra, ME Povarnitsyn and NS Shcheblanov and DS Ivanov and VY Timoshenko and SM Klimentov, PHYSICAL REVIEW APPLIED, 14, 014067 (2020). (DOI: 10.1103/PhysRevApplied.14.014067) (abstract)
Linking Fluid Densimetry and Molecular Simulation: Adsorption Behavior of Carbon Dioxide on Planar Gold Surfaces, C Tietz and M Sekulla and XX Yang and R Schmid and M Richter, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 59, 13283-13289 (2020). (DOI: 10.1021/acs.iecr.0c01423) (abstract)
Cluster Formation and Its Role in the Elimination of Azeotrope of the Acetone-Methanol Mixture by Ionic Liquids, F Chen and L Zhang and ZP Liu and GR Yu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 59, 13271-13282 (2020). (DOI: 10.1021/acs.iecr.0c01292) (abstract)
Artificial Intracellular Filaments, ZQQ Feng and HM Wang and FB Wang and Y Oh and C Berciu and Q Cui and EH Egelman and B Xu, CELL REPORTS PHYSICAL SCIENCE, 1, 100085 (2020). (DOI: 10.1016/j.xcrp.2020.100085) (abstract)
An accurate and transferable machine learning potential for carbon, P Rowe and VL Deringer and P Gasparotto and G Csanyi and A Michaelides, JOURNAL OF CHEMICAL PHYSICS, 153, 034702 (2020). (DOI: 10.1063/5.0005084) (abstract)
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Multiscale simulations of electron and ion dynamics in self-irradiated silicon, CW Lee and JA Stewart and R Dingreville and SM Foiles and A Schleife, PHYSICAL REVIEW B, 102, 024107 (2020). (DOI: 10.1103/PhysRevB.102.024107) (abstract)
A coarse-grained model of dimethyl sulfoxide for molecular dynamics simulations with lipid membranes, Shobhna and M Kumari and HK Kashyap, JOURNAL OF CHEMICAL PHYSICS, 153, 035104 (2020). (DOI: 10.1063/5.0014614) (abstract)
Comparison of umbrella sampling and steered molecular dynamics methods for computing free energy profiles of aromatic substrates through phospholipid bilayers, SY Noh and R Notman, JOURNAL OF CHEMICAL PHYSICS, 153, 034115 (2020). (DOI: 10.1063/5.0016114) (abstract)
Structural evolution and fusion behavior of gold supercrystals under stress: Insights from atomistic simulations, XP Liu and YL Wu and GF Li and Y Zhang and H Zhai, JOURNAL OF APPLIED PHYSICS, 128, 035109 (2020). (DOI: 10.1063/5.0012445) (abstract)
Remarkable Role of Grain Boundaries in the Thermal Transport Properties of Phosphorene, XJ Liu and JF Gao and G Zhang and JJ Zhao and YW Zhang, ACS OMEGA, 5, 17416-17422 (2020). (DOI: 10.1021/acsomega.0c01806) (abstract)
Polyelectrolyte Complex Coacervate Assembly with Cellulose Nanofibers, N Khan and NZ Zaragoza and CE Travis and M Goswami and BK Brettmann, ACS OMEGA, 5, 17129-17140 (2020). (DOI: 10.1021/acsomega.0c00977) (abstract)
Atomistic insight into shell-core evolution of aluminum nanoparticles in reaction with gaseous oxides at high temperature, L Song and SY Xu and FQ Zhao and XH Ju, JOURNAL OF MATERIALS SCIENCE, 55, 14858-14872 (2020). (DOI: 10.1007/s10853-020-05062-y) (abstract)
Thermal Conductivity of Graphene Oxide: A Molecular Dynamics Study, J Chen and L Li, JETP LETTERS, 112, 117-121 (2020). (DOI: 10.1134/S0021364020140015) (abstract)
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N-Aryl-linked spirocyclic polymers for membrane separations of complex hydrocarbon mixtures, KA Thompson and R Mathias and D Kim and J Kim and N Rangnekar and JR Johnson and SJ Hoy and I Bechis and A Tarzia and KE Jelfs and BA McCool and AG Livingston and RP Lively and MG Finn, SCIENCE, 369, 310-+ (2020). (DOI: 10.1126/science.aba9806) (abstract)
Harnessing atomistic simulations to quantify activation parameters for dislocation nucleation from a grain boundary in Nickel, S Chandra and MK Samal and VM Chavan, PHYSICS LETTERS A, 384, 126501 (2020). (DOI: 10.1016/j.physleta.2020.126501) (abstract)
Heterogeneous Surface Growth and Gelation of Cement Hydrates, A Goyal and K Ioannidou and C Tiede and P Levitz and RJM Pellenq and E Del Gado, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 15500-15510 (2020). (DOI: 10.1021/acs.jpcc.0c02944) (abstract)
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Molecular Dynamics Simulations on the Tensile Failure of Crystalline CoSb(3)Along Different Orientations, Y Tan and XQ Yang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 29, 4659-4668 (2020). (DOI: 10.1007/s11665-020-04953-0) (abstract)
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Molecular Investigation of Mechanical Properties and Fracture Behavior of Graphene Aerogel, SP Patil and P Shendye and B Markert, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 6132-6139 (2020). (DOI: 10.1021/acs.jpcb.0c03977) (abstract)
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Molecular dynamics simulation of the effects of different thermodynamic parameters on methane hydrate dissociation: An analysis of temperature, pressure and gas concentrations, KH Li and BB Chen and YC Song and MJ Yang, FLUID PHASE EQUILIBRIA, 516, 112606 (2020). (DOI: 10.1016/j.fluid.2020.112606) (abstract)
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Potential and Design of Zeolite Nanosheets as Pervaporation Membranes for Ethanol Extraction, CL Zou and LC Lin, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 59 (2020). (DOI: 10.1021/acs.iecr.0c01171) (abstract)
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Novel semi-fluorinated poly(ether imide)s with benzyl ether side groups: Synthesis, physicochemical characterization, gas transport properties and simulation, R Chatterjee and AG Kumar and R Nikiforov and V Ryzhikh and N Belov and V Padmanabhan and Y Yampolskii and S Banerjee, EUROPEAN POLYMER JOURNAL, 135, 109879 (2020). (DOI: 10.1016/j.eurpolymj.2020.109879) (abstract)
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DFT and MD simulation supplemented experiments for isotopic fractionation of zinc compounds using a macrocyclic crown ether appended polymeric resin, AKS Deb and P Sahu and A Boda and SM Ali and KT Shenoy and D Upadhyay, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 14682-14693 (2020). (DOI: 10.1039/d0cp01660h) (abstract)
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Molecular Description of Grafted Supramolecular Assemblies on Gold Surfaces: Effect of Grafting Points and Chain Lengths, L Garnier and C Bonal and P Malfreyt, ACS OMEGA, 5, 16628-16634 (2020). (DOI: 10.1021/acsomega.0c01453) (abstract)
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Development of a New Coarse-Grained Model to Simulate Assembly of Cellulose Chains Due to Hydrogen Bonding, ZJ Wu and DJ Beltran-Villegas and A Jayaraman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 4599-4614 (2020). (DOI: 10.1021/acs.jctc.0c00225) (abstract)
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Tuning hydrogen adsorption and electronic properties from graphene to fluorographone, GR Schleder and E Marinho and DJR Baquiao and YM Celaschi and F Gollino and GM Dalpian and PAS Autreto, PHYSICAL REVIEW MATERIALS, 4, 074005 (2020). (DOI: 10.1103/PhysRevMaterials.4.074005) (abstract)
Develop Molecular Dynamics Method to Simulate the Flow and Thermal Domains of H2O/Cu Nanofluid in a Nanochannel Affected by an External Electric Field, A Asgari and Q Nguyen and A Karimipour and QV Bach and M Hekmatifar and R Sabetvand, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 41, 126 (2020). (DOI: 10.1007/s10765-020-02708-6) (abstract)
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Characterization of a Microscale Superlubric Graphite Interface, KQ Wang and CY Qu and J Wang and BG Quan and QS Zheng, PHYSICAL REVIEW LETTERS, 125, 026101 (2020). (DOI: 10.1103/PhysRevLett.125.026101) (abstract)
Metadynamics of Paths, D Mandelli and B Hirshberg and M Parrinello, PHYSICAL REVIEW LETTERS, 125, 026001 (2020). (DOI: 10.1103/PhysRevLett.125.026001) (abstract)
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Mechanical properties of nanocrystalline aluminium: a molecular dynamics investigation, S Subedi and SM Handrigan and LS Morrissey and S Nakhla, MOLECULAR SIMULATION, 46, 898-904 (2020). (DOI: 10.1080/08927022.2020.1788217) (abstract)
Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems, LW Bertels and LB Newcomb and M Alaghemandi and JR Green and M Head-Gordon, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 5631-5645 (2020). (DOI: 10.1021/acs.jpca.0c02734) (abstract)
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The origin and nature of killer defects in 3C-SiC for power electronic applications by a multiscale atomistic approach, E Scalise and L Barbisan and A Sarikov and F Montalenti and L Miglio and A Marzegalli, JOURNAL OF MATERIALS CHEMISTRY C, 8, 8380-8392 (2020). (DOI: 10.1039/d0tc00909a) (abstract)
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The surprisingly high activation barrier for oxygen-vacancy migration in oxygen-excess manganite perovskites, JM Borgers and RA De Souza, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 14329-14339 (2020). (DOI: 10.1039/d0cp01281e) (abstract)
Molecular Understanding of Ion Effect on Polyzwitterion Conformation in an Aqueous Environment, Y Xiang and RG Xu and YS Leng, LANGMUIR, 36, 7648-7657 (2020). (DOI: 10.1021/acs.langmuir.0c01287) (abstract)
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Computational Insight into the Thermal Conductivity of CaO- SiO2-Al2O3-MgO-Na2O Melts, Z Wang and SH Huang and GG Wen and WB Jiang and P Tang, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 51, 2391-2399 (2020). (DOI: 10.1007/s11663-020-01891-z) (abstract)
Mechanical response of eta-layered borophene: impact of strain, temperature, vacancies and intercalation, M Saaoud and K Sadki and LB Drissi and F Djeffal, EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS, 90, 30401 (2020). (DOI: 10.1051/epjap/2020200119) (abstract)
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Computational study of transient shear banding in soft jammed solids, VV Vasisht and E Del Gado, PHYSICAL REVIEW E, 102, 012603 (2020). (DOI: 10.1103/PhysRevE.102.012603) (abstract)
Understanding the atomistic deformation mechanisms of polycrystalline gamma-TiAl under nanoindentation: Effect of lamellar structure, W Li and W Yu and Q Xu and JX Zhou and H Nan and YJ Yin and X Shen, JOURNAL OF ALLOYS AND COMPOUNDS, 828, 154443 (2020). (DOI: 10.1016/j.jallcom.2020.154443) (abstract)
Molecular dynamics and experimental study of the growth, structure and properties of Zr-Cu films, J Houska and P Machanova and M Zitek and P Zeman, JOURNAL OF ALLOYS AND COMPOUNDS, 828, 154433 (2020). (DOI: 10.1016/j.jallcom.2020.154433) (abstract)
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Molecular dynamics simulation of migration behavior of FCC-BCC atomic terrace-step phase boundary in iron-based alloy, ZZ Wei and X Ma and CB Ke and XP Zhang, ACTA PHYSICA SINICA, 69, 136102 (2020). (DOI: 10.7498/aps.69.20191903) (abstract)
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Thermal conductivity and mechanical properties of graphene-like BC2, BC(3)and B4C3, AE Senturk and AS Oktem and AES Konukman, MOLECULAR SIMULATION, 46, 879-888 (2020). (DOI: 10.1080/08927022.2020.1786085) (abstract)
Outstanding thermo-mechanical properties of graphene-like B3C3 and C3N3, AE Senturk, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 126 (2020). (DOI: 10.1007/s00339-020-03764-3) (abstract)
Numerical investigation of microscale dynamic contact angles of the CO2-water-silica system using coarse-grained molecular approach, PY Huang and LM Shen and YX Gan and F Maggi and A El-Zein, COMPUTATIONAL MECHANICS, 66, 707-722 (2020). (DOI: 10.1007/s00466-020-01873-7) (abstract)
Polymer physics indicates chromatin folding variability across single- cells results from state degeneracy in phase separation, M Conte and L Fiorillo and S Bianco and AM Chiariello and A Esposito and M Nicodemi, NATURE COMMUNICATIONS, 11 (2020). (DOI: 10.1038/s41467-020-17141-4) (abstract)
Effect of substitutional and vacancy defects on the electrical and mechanical properties of 2D-hexagonal boron nitride, TC Sagar and V Chinthapenta, JOURNAL OF MOLECULAR MODELING, 26, 192 (2020). (DOI: 10.1007/s00894-020-04452-y) (abstract)
Explicit Multielement Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems, MA Cusentino and MA Wood and AP Thompson, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 5456-5464 (2020). (DOI: 10.1021/acs.jpca.0c02450) (abstract)
Effects of defects on the interfacial shear characteristics between graphene and poly (methyl methacrylate), Y Xin and FL Duan and XJ Mu, POLYMER COMPOSITES, 41, 4297-4306 (2020). (DOI: 10.1002/pc.25712) (abstract)
Plastic deformation mechanisms of nanotwinned Mg with different twin boundary orientations: molecular dynamics simulations, XW Hou and YF Guo and L Zhou and Q Zu and XZ Tang, MOLECULAR SIMULATION, 46, 757-765 (2020). (DOI: 10.1080/08927022.2020.1770751) (abstract)
Cholesterol-like Condensing Effect of Perfluoroalkyl Substances on a Phospholipid Bilayer, ZQ Shen and J Ge and HL Ye and S Tang and Y Li, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 5415-5425 (2020). (DOI: 10.1021/acs.jpcb.0c00980) (abstract)
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Effect of the Packing Density on the Surface Hydrophobicity of omega- Functionalized (-CF3, -CH3, -OCH3, and -OH) Self-Assembled Monolayers: A Molecular Dynamics Study, HOS Yadav and AT Kuo and S Urata and W Shinoda, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 14237-14244 (2020). (DOI: 10.1021/acs.jpcc.0c03485) (abstract)
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Hollow Gold Nanoparticles Produced by Femtosecond Laser Irradiation, JC Castro-Palacio and K Ladutenko and A Prada and G Gonzalez-Rubio and P Diaz-Nunez and A Guerrero-Martinez and PF de Cordoba and J Kohanoff and JM Perlado and O Pena-Rodriguez and A Rivera, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 5108-5114 (2020). (DOI: 10.1021/acs.jpclett.0c01233) (abstract)
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Tensile properties of pillared graphene block, H Amiri and JA Mohandesi and P Marashi, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 257, 114557 (2020). (DOI: 10.1016/j.mseb.2020.114557) (abstract)
Impulsive generation of < 100 & rang; dislocation loops in BCC iron, AI Bertoni and OR Deluigi and GJ Dos Santos and MP Diaz and EM Bringa, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 055001 (2020). (DOI: 10.1088/1361-651X/ab81a7) (abstract)
Automatic differentiation approach for property computations in nanoscale thermal transport, P Marepalli and SR Mathur and JY Murthy, COMPUTER PHYSICS COMMUNICATIONS, 252, 107138 (2020). (DOI: 10.1016/j.cpc.2020.107138) (abstract)
CALANIE: Anisotropic elastic correction to the total energy, to mitigate the effect of periodic boundary conditions, PW Ma and SL Dudarev, COMPUTER PHYSICS COMMUNICATIONS, 252, 107130 (2020). (DOI: 10.1016/j.cpc.2019.107130) (abstract)
Interplay of wall force field and wall physical characteristics on interfacial phenomena of a nano-confined gas medium, R Rabani and G Heidarinejad and J Harting and E Shirani, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 153, 106394 (2020). (DOI: 10.1016/j.ijthermalsci.2020.106394) (abstract)
Mechanical properties of defective cyanoethynyl (2D polyaniline-C3N): A comparative molecular dynamics study versus graphene and hexagonal boron nitride, H Ghasemi and JE Rutledge and H Yazdani, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 121, 114085 (2020). (DOI: 10.1016/j.physe.2020.114085) (abstract)
Theoretical study of post-shock stress relaxation and shock wave deformation around a pore in single and poly-crystalline alpha-RDX, Y Long and J Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 055003 (2020). (DOI: 10.1088/1361-651X/ab8696) (abstract)
Structural origin of the anomalous density maximum in silica and alkali silicate glasses, YT Shih and S Sundararaman and LP Huang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 3942-3953 (2020). (DOI: 10.1111/jace.16850) (abstract)
Simulating dendrite growth in lithium batteries under cycling conditions, JW Tan and A Cannon and E Ryan, JOURNAL OF POWER SOURCES, 463, 228187 (2020). (DOI: 10.1016/j.jpowsour.2020.228187) (abstract)
Development of a CPU/GPU portable software library for Lagrangian- Eulerian simulations of liquid sprays, WJ Ge and R Sankaran and JH Chen, INTERNATIONAL JOURNAL OF MULTIPHASE FLOW, 128, 103293 (2020). (DOI: 10.1016/j.ijmultiphaseflow.2020.103293) (abstract)
Solid-like and liquid-like granular flows on inclined surfaces under vibration - Implications for earthquake-induced landslides, CQ Zhu and Y Huang and J Sun, COMPUTERS AND GEOTECHNICS, 123, 103598 (2020). (DOI: 10.1016/j.compgeo.2020.103598) (abstract)
Higher thermal conductivity and mechanical enhancements in hybrid 2D polymer nanocomposites, H Ribeiro and JPC Trigueiro and CF Woellner and JJ Pedrotti and DR Miquita and WM Silva and MC Lopes and G Jose and M Fechine and MA Luciano and GG Silva and PM Ajayan, POLYMER TESTING, 87, 106510 (2020). (DOI: 10.1016/j.polymertesting.2020.106510) (abstract)
Contribution of nonlocality to surface elasticity, L Li and RM Lin and T Ng, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 152, 103311 (2020). (DOI: 10.1016/j.ijengsci.2020.103311) (abstract)
Atomic dynamics under oscillatory shear in metallic glasses, HK Li and HS Liu and HL Peng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 539, 120069 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120069) (abstract)
Predicting the photoresponse of soot nuclei: Spectroscopic characteristics of aromatic aggregates containing five-membered rings, RA Krueger and G Blanquart, COMBUSTION AND FLAME, 217, 85-92 (2020). (DOI: 10.1016/j.combustflame.2019.10.028) (abstract)
FastNBL: fast neighbor lists establishment for molecular dynamics simulation based on bitwise operations, K Li and SG Li and S Huang and YF Chen and YQ Zhang, JOURNAL OF SUPERCOMPUTING, 76, 5501-5520 (2020). (DOI: 10.1007/s11227-019-02860-3) (abstract)
Emergence of directionally-anisotropic mobility in a faceted Sigma 11 (110) tilt grain boundary in Cu, MJ McCarthy and TJ Rupert, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 055008 (2020). (DOI: 10.1088/1361-651X/ab8baa) (abstract)
Interactions between hydrogen bubbles and prismatic interstitial dislocation loops in BCC iron, YX Wei and N Gao and ZY Shen and C Chen and ZY Xie and LP Guo, COMPUTATIONAL MATERIALS SCIENCE, 180, 109724 (2020). (DOI: 10.1016/j.commatsci.2020.109724) (abstract)
A comparison study between the Lennard-Jones and DRIP potentials for friction of graphene layers, HY Li and WK Kim, COMPUTATIONAL MATERIALS SCIENCE, 180, 109723 (2020). (DOI: 10.1016/j.commatsci.2020.109723) (abstract)
Spherically localized discrete breathers in bcc metals V and Nb, KA Krylova and IP Lobzenko and AS Semenov and AA Kudreyko and SV Dmitriev, COMPUTATIONAL MATERIALS SCIENCE, 180, 109695 (2020). (DOI: 10.1016/j.commatsci.2020.109695) (abstract)
Topological and chemical short-range order and their correlation with glass form ability of Mg-Zn metallic glasses: A molecular dynamics study, A Foroughi and R Tavakoli, COMPUTATIONAL MATERIALS SCIENCE, 180, 109709 (2020). (DOI: 10.1016/j.commatsci.2020.109709) (abstract)
alpha <-> gamma phase transformation in iron: comparative study of the influence of the interatomic interaction potential, J Meiser and HM Urbassek, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 055011 (2020). (DOI: 10.1088/1361-651X/ab8f21) (abstract)
Rethinking Lindemann criterion: A molecular dynamics simulation of surface mediated melting, X Fan and D Pan and M Li, ACTA MATERIALIA, 193, 280-290 (2020). (DOI: 10.1016/j.actamat.2020.05.013) (abstract)
Influence of topological structure and chemical segregation on the thermal and mechanical properties of Pd-Si nanoglasses, SH Nandam and O Adjaoud and R Schwaiger and Y Ivanisenko and MR Chellali and D Wang and K Albe and H Hahn, ACTA MATERIALIA, 193, 252-260 (2020). (DOI: 10.1016/j.actamat.2020.03.021) (abstract)
Insights into dislocation climb efficiency in FCC metals from atomistic simulations, A Abu-Odeh and M Cottura and M Asta, ACTA MATERIALIA, 193, 172-181 (2020). (DOI: 10.1016/j.actamat.2020.04.047) (abstract)
ADIOS 2: The Adaptable Input Output System. A framework for high- performance data management, WF Godoy and N Podhorszki and RN Wang and C Atkins and G Eisenhauer and JM Gu and P Davis and J Choi and K Germaschewski and K Huck and A Huebl and M Kim and J Kress and T Kurc and Q Liu and J Logan and K Mehta and G Ostrouchov and M Parashar and F Poeschel and D Pugmire and E Suchyta and K Takahashi and N Thompson and S Tsutsumi and LP Wan and M Wolf and KS Wu and S Klasky, SOFTWAREX, 12, 100561 (2020). (DOI: 10.1016/j.softx.2020.100561) (abstract)
Molecular dynamics study on temperature and strain rate dependences of mechanical properties of single crystal Al under uniaxial loading, ZG Li and YY Gao and SP Zhan and HH Fang and ZY Zhang, AIP ADVANCES, 10, 075321 (2020). (DOI: 10.1063/1.5086903) (abstract)
The dimensionality effect on phonon localization in graphene/hexagonal boron nitride superlattices, TF Ma and CT Lin and Y Wang, 2D MATERIALS, 7, 035029 (2020). (DOI: 10.1088/2053-1583/ab93e2) (abstract)
Primary damage of 10 keV Ga PKA in bulk GaN material under different temperatures, H He and CH He and JH Zhang and WL Liao and H Zang and YH Li and WB Liu, NUCLEAR ENGINEERING AND TECHNOLOGY, 52, 1537-1544 (2020). (DOI: 10.1016/j.net.2019.12.027) (abstract)
Poisson's ratio of two-dimensional hexagonal crystals: A mechanics model study, CB Zhang and N Wei and EL Gao and QP Sun, EXTREME MECHANICS LETTERS, 38, 100748 (2020). (DOI: 10.1016/j.eml.2020.100748) (abstract)
Continuous Zachariasen carbon monolayers under tensile deformation: Insights from molecular dynamics simulations, F Ebrahem and J Stratmann and M Stoffel and B Markert and F Bamer, EXTREME MECHANICS LETTERS, 38, 100744 (2020). (DOI: 10.1016/j.eml.2020.100744) (abstract)
Effect of substrate bias on microstructure of epitaxial film grown by HiPIMS: An atomistic simulation, M Kateb and JT Gudmundsson and S Ingvarsson, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 38, 043006 (2020). (DOI: 10.1116/6.0000233) (abstract)
Structure and interaction properties of MBIL BmimFeCl4 and methanol: A combined FTIR and simulation study, YQ Zhang and T Zhang and F Huo and YL Wang and XH Li and HY He, JOURNAL OF MOLECULAR LIQUIDS, 309, 113061 (2020). (DOI: 10.1016/j.molliq.2020.113061) (abstract)
Highly Thermo-Conductive Three-Dimensional Graphene Aqueous Medium, Z Bo and CY Ying and HC Yang and SH Wu and JY Yang and J Kong and SL Yang and YG Zhou and JH Yan and KF Cen, NANO-MICRO LETTERS, 12, 138 (2020). (DOI: 10.1007/s40820-020-00478-2) (abstract)
The influences of boron doping in various defect sites on the thermo- mechanical properties of armchair graphene nanoribbons, AE Senturk and AS Oktem and AES Konukman, EUROPEAN PHYSICAL JOURNAL B, 93 (2020). (DOI: 10.1140/epjb/e2020-10025-6) (abstract)
How Charged Amino Acids Regulate Nucleation of Biomimetic Hydroxyapatite Nanoparticles on the Surface of Collagen Mimetic Peptides: Molecular Dynamics and Free Energy Investigations, XH Tan and ZY Xue and H Zhu and X Wang and DG Xu, CRYSTAL GROWTH & DESIGN, 20, 4561-4572 (2020). (DOI: 10.1021/acs.cgd.0c00353) (abstract)
Identifying Physical and Chemical Contributions to Friction: A Comparative Study of Chemically Inert and Active Graphene Step Edges, Z Chen and A Khajeh and A Martini and SH Kim, ACS APPLIED MATERIALS & INTERFACES, 12, 30007-30015 (2020). (DOI: 10.1021/acsami.0c08121) (abstract)
Charge Recombination in Polaron Pairs: A Key Factor for Operational Stability of Blue-Phosphorescent Light-Emitting Devices, A Odinokov and A Osipov and J Oh and YK Moon and SG Ihn and H Lee and I Kim and WJ Son and S Kim and D Kravchuk and JS Kim and J Kim and H Choi and S Kim and W Kim and N Lee and S Kang and D Kim and Y You and A Yakubovich, ADVANCED THEORY AND SIMULATIONS, 3, 2000028 (2020). (DOI: 10.1002/adts.202000028) (abstract)
Applicability of molecular statics simulation to partial dislocations in GaAs, T Riedl and JKN Lindner, SOLID STATE COMMUNICATIONS, 314, 113927 (2020). (DOI: 10.1016/j.ssc.2020.113927) (abstract)
Characteristic boundaries associated with three-dimensional twins in hexagonal metals, SJ Wang and MY Gong and RJ McCabe and L Capolungo and J Wang and CN Tome, SCIENCE ADVANCES, 6, eaaz2600 (2020). (DOI: 10.1126/sciadv.aaz2600) (abstract)
Dynamic metal-polymer interaction for the design of chemoselective and long-lived hydrogenation catalysts, S Lee and SJ Shin and H Baek and Y Choi and K Hyun and M Seo and K Kim and DY Koh and H Kim and M Choi, SCIENCE ADVANCES, 6, eabb7369 (2020). (DOI: 10.1126/sciadv.abb7369) (abstract)
Increasing ammonia recovery from high-level ammonium wastewater via adding sodium sulfate to prevent nitrogen generation in the cathode, LJ Xu and YS Pang and DZ Huang and HC Zhuang and TF Luo and PH Lee and WZ Liu and S Zhang and L Feng, ENVIRONMENTAL RESEARCH, 186, 109521 (2020). (DOI: 10.1016/j.envres.2020.109521) (abstract)
Dynamic and reversible electrowetting with low voltage on the dimethicone infused carbon nanotube array in air, M Wang and L Zhou and YQ Hou and W He and W Liu and F Wu and X Hou, CHINESE CHEMICAL LETTERS, 31, 1914-1918 (2020). (DOI: 10.1016/j.cclet.2020.04.059) (abstract)
Synthesis of the porous spinel Co-Al2O4 powder produced by ball milling and annealing, AS Bolokang and R Modiba and DE Motaung and PE Ngoepe, ADVANCED POWDER TECHNOLOGY, 31, 2742-2748 (2020). (DOI: 10.1016/j.apt.2020.05.003) (abstract)
Simulation of Single Particle Displacement Damage in Si1-xGex Alloys- Interaction of Primary Particles With the Material and Generation of the Damage Structure, T Jarrin and A Jay and M Raine and N Mousseau and A Hemeryck and N Richard, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 67, 1273-1283 (2020). (DOI: 10.1109/TNS.2020.2970488) (abstract)
Effect of copper nanoparticles on thermal behavior of water flow in a zig-zag nanochannel using molecular dynamics simulation, Y Jiang and S Dehghan and A Karimipour and D Toghraie and ZX Li and I Tlili, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 116, 104652 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104652) (abstract)
Molecular dynamics simulation of ferro-nanofluid flow in a microchannel in the presence of external electric field: Effects of Fe3O4 nanoparticles, RB Dehkordi and D Toghraie and M Hashemian and F Aghadavoudi and M Akbari, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 116, 104653 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104653) (abstract)
Molecular Dynamics as a Means to Investigate Grain Size and Strain Rate Effect on Plastic Deformation of 316 L Nanocrystalline Stainless-Steel, A Husain and PQ La and Y Hongzheng and S Jie, MATERIALS, 13, 3223 (2020). (DOI: 10.3390/ma13143223) (abstract)
Atomistic Modelling of Size-Dependent Mechanical Properties and Fracture of Pristine and Defective Cove-Edged Graphene Nanoribbons, DA Damasceno and RKNDN Rajapakse and E Mesquita, NANOMATERIALS, 10, 1422 (2020). (DOI: 10.3390/nano10071422) (abstract)
Fracture Toughness of Biological Composites With Multilevel Structural Hierarchy, F Wang and K Liu and DC Li and BH Ji, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 87, 071004 (2020). (DOI: 10.1115/1.4046845) (abstract)
Controlled Release of Doxorubicin from the Drug Delivery Formulation Composed of Single-Walled Carbon Nanotubes and Congo Red: A Molecular Dynamics Study and Dynamic Light Scattering Analysis, A Jagusiak and K Chlopas and G Zemanek and P Wolski and T Panczyk, PHARMACEUTICS, 12, 622 (2020). (DOI: 10.3390/pharmaceutics12070622) (abstract)
Machine learning for multi-fidelity scale bridging and dynamical simulations of materials, R Batra and S Sankaranarayanan, JOURNAL OF PHYSICS-MATERIALS, 3, 031002 (2020). (DOI: 10.1088/2515-7639/ab8c2d) (abstract)
A Coarse-Grained Force Field for Silica-Polybutadiene Interfaces and Nanocomposites, A David and M Pasquini and U Tartaglino and G Raos, POLYMERS, 12, 1484 (2020). (DOI: 10.3390/polym12071484) (abstract)
Extraction of Ibuprofen from Natural Waters Using a Covalent Organic Framework, SPS Fernandes and A Mellah and P Kovar and MP Sarria and M Psenicka and H Djamila and LM Salonen and B Espina, MOLECULES, 25, 3132 (2020). (DOI: 10.3390/molecules25143132) (abstract)
Atomistic Simulation of the Strain Driven Phase Transition in Pure Iron Thin Films Containing Twin Boundaries, YQ Jiang and BJ Wang and C Xu and JG Zhang, METALS, 10, 953 (2020). (DOI: 10.3390/met10070953) (abstract)
A composition transferable and time-scale consistent coarse-grained model for cis-polyisoprene and vinyl-polybutadiene oligomeric blends, T Ohkuma and K Kremer, JOURNAL OF PHYSICS-MATERIALS, 3, 034007 (2020). (DOI: 10.1088/2515-7639/ab906b) (abstract)
Multiscale Molecular Dynamics Simulations of Fuel Cell Nanocatalyst Plasma Sputtering Growth and Deposition, P Brault, ENERGIES, 13, 3584 (2020). (DOI: 10.3390/en13143584) (abstract)
Constitutive relations for plasticity of amorphous carbon, R Jana and J von Lautz and SM Khosrownejad and WB Andrews and M Moseler and L Pastewka, JOURNAL OF PHYSICS-MATERIALS, 3, 035005 (2020). (DOI: 10.1088/2515-7639/ab953c) (abstract)
Atomic deformation mechanism and interface toughening in metastable high entropy alloy, P Wang and YQ Bu and JB Liu and QQ Li and HT Wang and W Yang, MATERIALS TODAY, 37, 64-73 (2020). (DOI: 10.1016/j.mattod.2020.02.017) (abstract)
Stability of a Two-Layer Silicene on a Nickel Substrate upon Intercalation of Graphite, AE Galashev and OR Rakhmanova, GLASS PHYSICS AND CHEMISTRY, 46, 321-328 (2020). (DOI: 10.1134/S1087659620040069) (abstract)
Strain-controlled graphdiyne membrane for CO2/CH4 separation: First- principle and molecular dynamic simulation, X Zheng and S Ban and B Liu and GJ Chen, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 28, 1898-1903 (2020). (DOI: 10.1016/j.cjche.2020.05.024) (abstract)
Atomistic investigation of process parameter variations on material deformation behavior in nanoimprint lithography of gold, A Gaikwad and J Odujole and S Desai, PRECISION ENGINEERING-JOURNAL OF THE INTERNATIONAL SOCIETIES FOR PRECISION ENGINEERING AND NANOTECHNOLOGY, 64, 7-19 (2020). (DOI: 10.1016/j.precisioneng.2020.03.007) (abstract)
Molecular Dynamic Behavior of Lithium Atoms in a Flat Silicene Pore on a Copper Substrate, AE Galashev and OR Rakhmanova and AV Isakov, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 14, 705-713 (2020). (DOI: 10.1134/S1990793120040053) (abstract)
A generalized formula for two-dimensional diffusion of CO in graphene nanoslits with different Pt loadings, CL Qiu and YB Wang and YJ Li and X Sun and GL Zhuang and ZH Yao and SW Deng and JG Wang, GREEN ENERGY & ENVIRONMENT, 5, 322-332 (2020). (DOI: 10.1016/j.gee.2020.04.012) (abstract)
Computational Design of Nanostructured Soft Interfaces: Focus on Shape Changes and Spreading of Cubic Nanogels, CK Choudhury and V Palkar and O Kuksenok, LANGMUIR, 36, 7109-7123 (2020). (DOI: 10.1021/acs.langmuir.9b03486) (abstract)
Mechanical response of nanoporous nickel investigated using molecular dynamics simulations, CD Wu and YW Cheng and GW Hong, JOURNAL OF MOLECULAR MODELING, 26, 185 (2020). (DOI: 10.1007/s00894-020-04439-9) (abstract)
Weakening or losing of surfactant drag reduction ability: A coarse- grained molecular dynamics study, F Liu and DJ Liu and WJ Zhou and S Wang and F Chen and JJ Wei, CHEMICAL ENGINEERING SCIENCE, 219, 115610 (2020). (DOI: 10.1016/j.ces.2020.115610) (abstract)
Liquid-Solid Slip on Charged Walls: The Dramatic Impact of Charge Distribution, YB Xie and L Fu and T Niehaus and L Joly, PHYSICAL REVIEW LETTERS, 125, 014501 (2020). (DOI: 10.1103/PhysRevLett.125.014501) (abstract)
Chirality-induced relaxor properties in ferroelectric polymers, Y Liu and B Zhang and WH Xu and A Haibibu and ZB Han and WC Lu and J Bernholc and Q Wang, NATURE MATERIALS, 19, 1169-+ (2020). (DOI: 10.1038/s41563-020-0724-6) (abstract)
Ultrafast ion transport at a cathode-electrolyte interface and its strong dependence on salt solvation, BH Wen and Z Deng and PC Tsai and ZW Lebens-Higgins and LFJ Piper and SP Ong and YM Chiang, NATURE ENERGY, 5, 578-586 (2020). (DOI: 10.1038/s41560-020-0647-0) (abstract)
Infinite switch simulated tempering in force (FISST), MJ Hartmann and Y Singh and E Vanden-Eijnden and GM Hocky, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0009280) (abstract)
Vacancy-induced thermal transport in two-dimensional silicon carbide: a reverse non-equilibrium molecular dynamics study, ASMJ Islam and MS Islam and N Ferdous and J Park and A Hashimoto, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 13592-13602 (2020). (DOI: 10.1039/d0cp00990c) (abstract)
Unraveling atomic-scale crystallization and microstructural evolution of a selective laser melted FeCrNi medium-entropy alloy, HT Chen and QH Fang and K Zhou and Y Liu and J Li, CRYSTENGCOMM, 22, 4136-4146 (2020). (DOI: 10.1039/d0ce00358a) (abstract)
Multicomponent gas separation and purification using advanced 2D carbonaceous nanomaterials, SJ Mahdizadeh and EK Goharshadi, RSC ADVANCES, 10, 24255-24264 (2020). (DOI: 10.1039/d0ra04286b) (abstract)
Twistronics in tensile strained bilayer black phosphorus, P Kang and WT Zhang and V Michaud-Rioux and X Wang and JG Yun and H Guo, NANOSCALE, 12, 12909-12916 (2020). (DOI: 10.1039/d0nr02179b) (abstract)
Ejecta distribution and transport property of fused silica under the laser shock loading, RQ Shen and QS Bai and YH Li and YB Guo and FH Zhang, JOURNAL OF APPLIED PHYSICS, 127, 245114 (2020). (DOI: 10.1063/1.5144187) (abstract)
Molecular modeling of aqueous electrolytes at interfaces: Effects of long-range dispersion forces and of ionic charge rescaling, G Le Breton and L Joly, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0011058) (abstract)
Uncovering the effects of interface-induced ordering of liquid on crystal growth using machine learning, R Freitas and EJ Reed, NATURE COMMUNICATIONS, 11 (2020). (DOI: 10.1038/s41467-020-16892-4) (abstract)
Lithiation of Sulfur-Graphene Compounds Using Reactive Force-Field Molecular Dynamics Simulations, V Ponce and JM Seminario, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 167, 100555 (2020). (DOI: 10.1149/1945-7111/ab9ccf) (abstract)
Models and regressions to describe primary damage in silicon carbide, G Bonny and L Buongiorno and A Bakaev and N Castin, SCIENTIFIC REPORTS, 10, 10483 (2020). (DOI: 10.1038/s41598-020-67070-x) (abstract)
Tribochemical Reactions of MoDTC Lubricant Additives with Iron by Quantum Mechanics/Molecular Mechanics Simulations, S Peeters and P Restuccia and S Loehle and B Thiebaut and MC Righi, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 13688-13694 (2020). (DOI: 10.1021/acs.jpcc.0c02211) (abstract)
Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline Published as part of The Journal of Physical Chemistry virtual special issue "Deep Eutectic Solvents"., Y Zhang and D Poe and L Heroux and H Squire and BW Doherty and ZR Long and M Dadmun and B Gurkan and ME Tuckerman and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 5251-5264 (2020). (DOI: 10.1021/acs.jpcb.0c04058) (abstract)
A computational study of the behavior of colloidal gel networks at low volume fraction, H Hatami-Marbini, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 275101 (2020). (DOI: 10.1088/1361-648X/ab76ab) (abstract)
Multiple character of non-monotonic size-dependence for relaxation dynamics in polymer-particle and binary mixtures, EM Zirdehi and T Voigtmann and F Varnik, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 275104 (2020). (DOI: 10.1088/1361-648X/ab757c) (abstract)
Thermophysical properties of supercritical H-2 from Molecular Dynamics simulations, RAC Bartolomeu and LFM Franco, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 16372-16380 (2020). (DOI: 10.1016/j.ijhydene.2020.04.164) (abstract)
Atomistic simulations of the interaction of basal dislocations with MgZn2 precipitates in Mg alloys, G Esteban-Manzanares and R Alizadeh and I Papadimitriou and D Dickel and CD Barrett and J LLorca, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 788, 139555 (2020). (DOI: 10.1016/j.msea.2020.139555) (abstract)
Thermally induced stress in a nanoconfined gas medium, R Rabani and G Heidarinejad and J Harting and E Shirani, JOURNAL OF MOLECULAR MODELING, 26, 180 (2020). (DOI: 10.1007/s00894-020-04443-z) (abstract)
The Nanostructure of HMT-PMBI, a Sterically Hindered Ionene, EM Schibli and JC Stewart and AA Wright and BY Chen and S Holdcroft and BJ Frisken, MACROMOLECULES, 53, 4908-4916 (2020). (DOI: 10.1021/acs.macromol.0c00978) (abstract)
Atomistic Modeling of Plastic Deformation in Semicrystalline Polyethylene: Role of Interphase Topology, Entanglements, and Chain Dynamics, R Ranganathan and V Kumar and AL Brayton and M Kroger and GC Rutledge, MACROMOLECULES, 53, 4605-4617 (2020). (DOI: 10.1021/acs.macromol.9b02308) (abstract)
Extraction of Two-Dimensional Aluminum Alloys from Decagonal Quasicrystals, TP Yadav and CF Woellner and T Sharifi and SK Sinha and LL Qu and A Apte and NK Mukhopadhyay and ON Srivastava and R Vajtai and DS Galvao and CS Tiwary and PM Ajayan, ACS NANO, 14, 7435-7443 (2020). (DOI: 10.1021/acsnano.0c03081) (abstract)
Entry Dynamics of Single Ebola Virus Revealed by Force Tracing, QR Zhang and FL Tian and F Wang and ZY Guo and MJ Cai and HJ Xu and HD Wang and GC Yang and XH Shi and YP Shan and ZQ Cui, ACS NANO, 14, 7046-7054 (2020). (DOI: 10.1021/acsnano.0c01739) (abstract)
Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model, S Ren and Y Sun and F Zhang and A Travesset and CZ Wang and KM Ho, ACS NANO, 14, 6795-6802 (2020). (DOI: 10.1021/acsnano.0c00250) (abstract)
From Absorption Spectra to Charge Transfer in Nanoaggregates of Oligomers with Machine Learning, LM Roch and SK Saikin and F Hase and P Friederich and RH Goldsmith and S Leon and A Aspuru-Guzik, ACS NANO, 14, 6589-6598 (2020). (DOI: 10.1021/acsnano.0c00384) (abstract)
Molecular-dynamics-based characterization and comparison of the radiation damage properties of three polytypes of cubic BC3, E Kishor and N Swaminathan, SADHANA-ACADEMY PROCEEDINGS IN ENGINEERING SCIENCES, 45, 161 (2020). (DOI: 10.1007/s12046-020-01396-0) (abstract)
Revealing the three-dimensional structure of liquids using four -point correlation functions, Z Zhang and W Kob, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 14032-14037 (2020). (DOI: 10.1073/pnas.2005638117) (abstract)
Yielding, rigidity, and tensile stress in sheared columns of hexapod granules, YC Zhao and J Bares and JES Socolar, PHYSICAL REVIEW E, 101, 062903 (2020). (DOI: 10.1103/PhysRevE.101.062903) (abstract)
Strain-engineered high-responsivity MoTe2 photodetector for silicon photonic integrated circuits, R Maiti and C Patil and MASR Saadi and T Xie and JG Azadani and B Uluutku and R Amin and AF Briggs and M Miscuglio and D Van Thourhout and SD Solares and T Low and R Agarwal and SR Bank and VJ Sorger, NATURE PHOTONICS, 14, 578-+ (2020). (DOI: 10.1038/s41566-020-0647-4) (abstract)
Vibrational and magnetic signatures of extended defects in Fe, R Meyer and A Mutter and P Umstatter and V Schunemann and T Beck and M Smaga and HM Urbassek, EUROPEAN PHYSICAL JOURNAL B, 93 (2020). (DOI: 10.1140/epjb/e2020-10111-9) (abstract)
Understanding the Contributions of Microscopic Heat Transfer to Thermal Conductivities of Liquid Aldehydes and Ketones by Molecular Dynamics Simulation, F Yang and HX Lu and WQ Liu and H Zhou, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 3022-3029 (2020). (DOI: 10.1021/acs.jcim.0c00184) (abstract)
Effect of the Generation of PAMAM Dendrimers on the Stabilization of Gold Nanoparticles, F Avila-Salas and RI Gonzalez and PL Rios and I Araya-Duran and MB Camarada, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 2966-2976 (2020). (DOI: 10.1021/acs.jcim.0c00052) (abstract)
Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method, R Hens and A Rahbari and S Caro-Ortiz and N Dawass and M Erdos and A Poursaeidesfahani and HS Salehi and AT Celebi and M Ramdin and OA Moultos and D Dubbeldam and TJH Vlugt, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 2678-2682 (2020). (DOI: 10.1021/acs.jcim.0c00334) (abstract)
Nonequilibrium processes in repulsive binary mixtures, PA Santos- Florez and M de Koning, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0011375) (abstract)
Remarkable thermal rectification in pristine and symmetric monolayer graphene enabled by asymmetric thermal contact, PF Jiang and SQ Hu and YL Ouyang and WJ Ren and CQ Yu and ZW Zhang and J Chen, JOURNAL OF APPLIED PHYSICS, 127 (2020). (DOI: 10.1063/5.0004484) (abstract)
Molecular dynamics calculations of collision-induced absorption in a gas mixture of neon and krypton, W Fakhardji and P Szabo and MSA El- Kader and M Gustafsson, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0006186) (abstract)
Effect of heavy impurities on the dynamics of supercooled liquids, S Chakrabarty and R Ni, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0012096) (abstract)
Efficient modelling of ion structure and dynamics in inorganic metal halide perovskites, SRG Balestra and JM Vicent-Luna and S Calero and SX Tao and JA Anta, JOURNAL OF MATERIALS CHEMISTRY A, 8, 11824-11836 (2020). (DOI: 10.1039/d0ta03200j) (abstract)
Thermal stability mechanism via energy absorption by chemical bonds bending and stretching in free space and the interlayer reaction of layered molecular structure explosives, KN Zhang and L Chen and DS Geng and JY Lu and JY Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 13248-13260 (2020). (DOI: 10.1039/d0cp01470b) (abstract)
A molecular dynamics study on magnetic imidazolium-based ionic liquids: the effect of an external magnetic field, A Daneshvar and M Moosavi and H Sabzyan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 13070-13083 (2020). (DOI: 10.1039/c9cp06994a) (abstract)
The transformation of cuboctahedral to icosahedral nanoparticles: atomic structure and dynamics, PN Plessow, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 12939-12945 (2020). (DOI: 10.1039/d0cp01651a) (abstract)
Atomistic simulation of tensile strength properties of graphene with complex vacancy and topological defects, DA Damasceno and RKND Rajapakse and E Mesquita and R Pavanello, ACTA MECHANICA, 231, 3387-3404 (2020). (DOI: 10.1007/s00707-020-02715-6) (abstract)
Viscoelastic relaxation time of the monoatomic Lennard-Jones system, Y Wang and LL Zhao, ACTA PHYSICA SINICA, 69, 123101 (2020). (DOI: 10.7498/aps.69.20200138) (abstract)
High Adsorption of Benzoic Acid on Single Walled Carbon Nanotube Bundles, SF Li and T De Silva and I Arsano and D Gallaba and R Karunanithy and M Wasala and XF Zhang and P Sivakumar and A Migone and M Tsige and XM Ma and S Talapatra, SCIENTIFIC REPORTS, 10, 10013 (2020). (DOI: 10.1038/s41598-020-66871-4) (abstract)
Strain-induced room-temperature ferroelectricity in SrTiO3 membranes, RJ Xu and JW Huang and ES Barnard and SS Hong and P Singh and EK Wong and T Jansen and V Harbola and J Xiao and BY Wang and S Crossley and D Lu and S Liu and HY Hwang, NATURE COMMUNICATIONS, 11 (2020). (DOI: 10.1038/s41467-020-16912-3) (abstract)
Flow-induced inhomogeneity and enhanced nucleation in a long alkane melt, DA Nicholson and GC Rutledge, POLYMER, 200, 122605 (2020). (DOI: 10.1016/j.polymer.2020.122605) (abstract)
Molecular tail chemistry controls thermal transport in fullerene films, A Giri and SS Chou and DE Drury and KQ Tomko and D Olson and JT Gaskins and B Kaehr and PE Hopkins, PHYSICAL REVIEW MATERIALS, 4, 065404 (2020). (DOI: 10.1103/PhysRevMaterials.4.065404) (abstract)
Observation of Protected Photonic Edge States Induced by Real-Space Topological Lattice Defects, Q Wang and HR Xue and BL Zhang and YD Chong, PHYSICAL REVIEW LETTERS, 124, 243602 (2020). (DOI: 10.1103/PhysRevLett.124.243602) (abstract)
Synthetic Self-Limiting Structures Engineered with Defective Colloidal Clusters, N Parvez and MB Zanjani, ADVANCED FUNCTIONAL MATERIALS, 30, 2003317 (2020). (DOI: 10.1002/adfm.202003317) (abstract)
Stress concentration and instabilities in the atomistic process of brittle failure initiation, S Souguir and L Brochard and K Sab, INTERNATIONAL JOURNAL OF FRACTURE, 224, 235-249 (2020). (DOI: 10.1007/s10704-020-00459-x) (abstract)
Increasing the thermal conductivity of styrene butadiene rubber: insights from molecular dynamics simulation, XY Zhao and BZ Fu and WF Zhang and HX Li and YL Lu and YY Gao and LQ Zhang, RSC ADVANCES, 10, 23394-23402 (2020). (DOI: 10.1039/d0ra04103c) (abstract)
Adsorption based realistic molecular model of amorphous kerogen, H Lee and FA Shakib and KQ Liu and B Liu and B Bubach and RS Varma and HW Jang and M Shokouhimher and M Ostadhassan, RSC ADVANCES, 10, 23312-23320 (2020). (DOI: 10.1039/d0ra04453a) (abstract)
Metallic nanocrystals with low angle grain boundary for controllable plastic reversibility, Q Zhu and QS Huang and C Guang and XH An and SX Mao and W Yang and Z Zhang and HJ Gao and HF Zhou and JW Wang, NATURE COMMUNICATIONS, 11 (2020). (DOI: 10.1038/s41467-020-16869-3) (abstract)
The Role of Local Inhomogeneities on Dendrite Growth in LLZO-Based Solid Electrolytes, P Barai and AT Ngo and B Narayanan and K Higa and LA Curtiss and V Srinivasan, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 167, 100537 (2020). (DOI: 10.1149/1945-7111/ab9b08) (abstract)
Single-Protein Collapse Determines Phase Equilibria of a Biological Condensate, HY Chou and A Aksimentiev, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 4923-4929 (2020). (DOI: 10.1021/acs.jpclett.0c01222) (abstract)
Shock-Induced Anisotropic Metal Combustion, XY Chang and QZ Chu and DP Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 13206-13214 (2020). (DOI: 10.1021/acs.jpcc.0c02876) (abstract)
Principal Vibration Modes of the La2O3-Ga2O3 Binary Glass Originated from Diverse Coordination Environments of Oxygen Atoms, K Yoshimoto and A Masuno and I Sato and Y Ezura and H Inoue and M Ueda and M Mizuguchi and Y Yanaba and T Kawashima and T Oya and Y Onodera and S Kohara and K Ohara, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 5056-5066 (2020). (DOI: 10.1021/acs.jpcb.0c02147) (abstract)
Selective Separation of CO2 from Flue Gas Using Carbon and Boron Nitride Nanotubes as a Membrane, M Maurya and PK Sappidi and JK Singh, ENERGY & FUELS, 34, 7223-7231 (2020). (DOI: 10.1021/acs.energyfuels.0c00311) (abstract)
Coarse-Grained Force Field Calibration Based on Multiobjective Bayesian Optimization to Simulate Water Diffusion in Poly-epsilon-caprolactone, JM Sestito and ML Thatcher and LS Shu and TAL Harris and Y Wang, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 5042-5052 (2020). (DOI: 10.1021/acs.jpca.0c01939) (abstract)
Mechanical properties and enhancement mechanisms of titanium-graphene nanocomposites, WH Tang and J Zhang and JY Wu and JY Shao and P Ding and GZ Hou and XM Chen, ACTA MECHANICA SINICA, 36, 855-865 (2020). (DOI: 10.1007/s10409-020-00968-x) (abstract)
Molecular dynamics approach to thin-film liquid phase change phenomena on functionally gradient wettability surface, MSH Thakur and M Islam and S Alam and MN Hasan and Y Mitsutake and M Monde, MICRO & NANO LETTERS, 15, 455-460 (2020). (DOI: 10.1049/mnl.2019.0657) (abstract)
Underoil Superhydrophilic Metal Felt Fabricated by Modifying Ultrathin Fumed Silica Coatings for the Separation of Water-in-Oil Emulsions, CL Chen and S Chen and L Chen and YD Yu and D Weng and A Mahmood and JD Wang and IP Parkin and CJ Carmalt, ACS APPLIED MATERIALS & INTERFACES, 12, 27663-27671 (2020). (DOI: 10.1021/acsami.0c03801) (abstract)
Metal-matrix nanocomposites under compressive loading: Towards an understanding of how twinning formation can enhance their plastic deformation, A Kardani and A Montazeri, SCIENTIFIC REPORTS, 10, 9745 (2020). (DOI: 10.1038/s41598-020-66696-1) (abstract)
Imaging the kinetics of anisotropic dissolution of bimetallic core- shell nanocubes using graphene liquid cells, L Chen and A Leonardi and J Chen and MH Cao and N Li and D Su and Q Zhang and M Engel and XC Ye, NATURE COMMUNICATIONS, 11, 3041 (2020). (DOI: 10.1038/s41467-020-16645-3) (abstract)
Complexion dictated thermal resistance with interface density in reactive metal multilayers, CB Saltonstall and ZD McClure and MJ Abere and D Guzman and ST Reeve and A Strachan and PG Kotula and DP Adams and TE Beechem, PHYSICAL REVIEW B, 101, 245422 (2020). (DOI: 10.1103/PhysRevB.101.245422) (abstract)
Cross-Plane and In-Plane Heat Conductions in Layer-by-Layer Membrane: Molecular Dynamics Study, Y Kawagoe and D Surblys and H Matsubara and G Kikugawa and T Ohara, LANGMUIR, 36, 6482-6493 (2020). (DOI: 10.1021/acs.langmuir.0c00845) (abstract)
Dissociation of salts in water under pressure, CZ Zhang and F Giberti and E Sevgen and JJ de Pablo and F Gygi and G Galli, NATURE COMMUNICATIONS, 11, 3037 (2020). (DOI: 10.1038/s41467-020-16704-9) (abstract)
Thermodynamic-driven polychromatic quantum dot patterning for light- emitting diodes beyond eye-limiting resolution, TW Nam and M Kim and YM Wang and GY Kim and W Choi and H Lim and KM Song and MJ Choi and DY Jeon and JC Grossman and YS Jung, NATURE COMMUNICATIONS, 11, 3040 (2020). (DOI: 10.1038/s41467-020-16865-7) (abstract)
Interaction of the (2 root 3 x 3)rect. Adsorption-Site Basis and Alkyl- Chain Close Packing in Alkanethiol Self-Assembled Monolayers on Au(111): A Molecular Dynamics Study of Alkyl-Chain Conformation, S Bhattacharya and MP Yothers and LL Huang and LA Bumm, ACS OMEGA, 5, 13802-13812 (2020). (DOI: 10.1021/acsomega.0c01111) (abstract)
The thermo-wetting instability driving Leidenfrost film collapse, TY Zhao and NA Patankar, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 13321-13328 (2020). (DOI: 10.1073/pnas.1917868117) (abstract)
Effects of helium adsorption in carbon nanopores on apparent void volumes and excess methane adsorption isotherms, XR Yu and J Li and ZX Chen and KL Wu and LY Zhang and S Yang, FUEL, 270, 117499 (2020). (DOI: 10.1016/j.fuel.2020.117499) (abstract)
Insights into different stages of formation of swift heavy ion tracks, RA Rymzhanov and N Medvedev and JH O'Connell and VA Skuratov and AJ van Vuuren and SA Gorbunov and AE Volkov, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 473, 27-42 (2020). (DOI: 10.1016/j.nimb.2020.04.005) (abstract)
SHI induced tetragonal tracks in natural zirconia, JH O'Connell and ME Lee and VA Skuratov and RA Rymzhanov, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 473, 1-5 (2020). (DOI: 10.1016/j.nimb.2020.04.002) (abstract)
Defect nucleation from a pre-existing intrinsic I-1 stacking fault in magnesium by molecular dynamics simulations, S Yoshikawa and D Matsunaka, COMPUTATIONAL MATERIALS SCIENCE, 179, 109644 (2020). (DOI: 10.1016/j.commatsci.2020.109644) (abstract)
Mechanical behaviors of MoS nanowires under tension from molecular dynamics simulations, PH Ying and J Zhang and JL Zhou and QX Liang and Z Zhong, COMPUTATIONAL MATERIALS SCIENCE, 179, 109691 (2020). (DOI: 10.1016/j.commatsci.2020.109691) (abstract)
Nanoindentation of polycrystalline Pd hollow nanoparticles: Grain size role, FJ Valencia and B Pinto and M Kiwi and CJ Ruestes and EM Bringa and J Rogan, COMPUTATIONAL MATERIALS SCIENCE, 179, 109642 (2020). (DOI: 10.1016/j.commatsci.2020.109642) (abstract)
Two-scale simulation of plasticity in molybdenum: Combination of atomistic simulation and dislocation dynamics with non-linear mobility function, S Starikov and V Tseplyaev, COMPUTATIONAL MATERIALS SCIENCE, 179, 109585 (2020). (DOI: 10.1016/j.commatsci.2020.109585) (abstract)
Displacement damage in silicon studied by the electronic force field method in the keV regime, M Lan and ZH Yang and XF Wang, COMPUTATIONAL MATERIALS SCIENCE, 179, 109697 (2020). (DOI: 10.1016/j.commatsci.2020.109697) (abstract)
Effect of solute segregation on diffusion induced grain boundary migration studied by molecular dynamics simulations, N Kaur and C Deng and OA Ojo, COMPUTATIONAL MATERIALS SCIENCE, 179, 109685 (2020). (DOI: 10.1016/j.commatsci.2020.109685) (abstract)
Effects of cooling rate and sub-T-g annealing on Ni80P20 metallic glass: A molecular dynamic (MD) study, F Hayat and J Yin and A Tabassum and HY Hou and S Lan and T Feng, COMPUTATIONAL MATERIALS SCIENCE, 179, 109681 (2020). (DOI: 10.1016/j.commatsci.2020.109681) (abstract)
Effects of temperature and wax binder on thermal conductivity of RDX: A molecular dynamics study, W Chen and L Chen and JY Lu and DS Geng and JY Wu and P Zhao, COMPUTATIONAL MATERIALS SCIENCE, 179, 109698 (2020). (DOI: 10.1016/j.commatsci.2020.109698) (abstract)
Simulation of bicrystal deformation including grain boundary effects: Atomistic computations and crystal plasticity finite element analysis, S Chandra and MK Samal and R Kapoor and VM Chavan, COMPUTATIONAL MATERIALS SCIENCE, 179, 109641 (2020). (DOI: 10.1016/j.commatsci.2020.109641) (abstract)
Mechanisms of particle ejection from free-standing two-layered graphene stimulated by keV argon gas cluster projectile bombardment - Molecular dynamics study, M Golunski and S Hrabar and Z Postawa, SURFACE & COATINGS TECHNOLOGY, 391, 125683 (2020). (DOI: 10.1016/j.surfcoat.2020.125683) (abstract)
Building Confidence in Simulation: Applications of EasyVVUQ, DW Wright and RA Richardson and W Edeling and J Lakhlili and RC Sinclair and V Jancauskas and D Suleimenova and B Bosak and M Kulczewski and T Piontek and P Kopta and I Chirca and H Arabnejad and OO Luk and O Hoenen and J Weglarz and D Crommelin and D Groen and PV Coveney, ADVANCED THEORY AND SIMULATIONS, 3, 1900246 (2020). (DOI: 10.1002/adts.201900246) (abstract)
Molecular dynamics study of barrier effects on Ferro- nanofluid flow in the presence of constant and time-dependent external magnetic fields, M Farzinpour and D Toghraie and B Mehmandoust and F Aghadavoudi and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 308, 113152 (2020). (DOI: 10.1016/j.molliq.2020.113152) (abstract)
Molecular Dynamics Study of Thermal Conductivity of Silver Chalcogenides, S Fukushima and K Shimamura and A Koura and F Shimojo, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 257, 2000183 (2020). (DOI: 10.1002/pssb.202000183) (abstract)
Machine learning surrogate models for prediction of point defect vibrational entropy, C Lapointe and TD Swinburne and L Thiry and S Mallat and L Proville and CS Becquart and MC Marinica, PHYSICAL REVIEW MATERIALS, 4, 063802 (2020). (DOI: 10.1103/PhysRevMaterials.4.063802) (abstract)
On the Molecular Level Cavitation in Soft Gelatin Hydrogel, KAH Al Mahmud and F Hasan and MI Khan and A Adnan, SCIENTIFIC REPORTS, 10, 9635 (2020). (DOI: 10.1038/s41598-020-66591-9) (abstract)
Imogolite in water: Simulating the effects of nanotube curvature on structure and dynamics, RI Gonzalez and J Rojas-Nunez and FJ Valencia and F Munoz and SE Baltazar and S Allende and J Rogan and JA Valdivia and M Kiwi and R Ramirez and JA Greathouse, APPLIED CLAY SCIENCE, 191, 105582 (2020). (DOI: 10.1016/j.clay.2020.105582) (abstract)
Study of the Dielectric Property of Monolayer Confined Water Using A Polarizable Model, Q Fan and HT Liang and XQ Xu and ST Lv and Z Liang and Y Yang, ACTA CHIMICA SINICA, 78, 547-556 (2020). (DOI: 10.6023/A20030054) (abstract)
Predicting the dynamic behavior of the mechanical properties of platinum with machine learning, J Chapman and R Ramprasad, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0008955) (abstract)
Kapitza resistance at water-graphene interfaces, S Alosious and SK Kannam and SP Sathian and BD Todd, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0009001) (abstract)
Optimized utilization of COMB3 reactive potentials in LAMMPS, R Slapikas and I Dabo and SB Sinnott, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0009011) (abstract)
Molecular dynamics simulations of thermal conductivity between two nanoparticles in contact, G Mora-Barzaga and EN Miranda and EM Bringa, JOURNAL OF APPLIED PHYSICS, 127, 224303 (2020). (DOI: 10.1063/5.0004117) (abstract)
Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni3Al, YY Liang and GD Leines and R Drautz and J Rogal, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0010074) (abstract)
Milestoning with wind: Exploring the impact of a biasing potential in exact calculation of kinetics, H Wang and R Elber, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0011050) (abstract)
Numerical calculation of free-energy barriers for entangled polymer nucleation, XL Tang and FC Tian and TY Xu and LB Li and A Reinhardt, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0009716) (abstract)
Predicting the phase diagram of titanium dioxide with random search and pattern recognition, A Reinhardt and CJ Pickard and BQ Cheng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 12697-12705 (2020). (DOI: 10.1039/d0cp02513e) (abstract)
The effects of van der Waals interactions on the vibrational behavior of single-walled carbon nanotubes using the hammer impact test: a molecular dynamics study, E Ghavaminezhad and M Mahnama and N Zolfaghari, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 12613-12623 (2020). (DOI: 10.1039/d0cp00856g) (abstract)
Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties, A Lorenzoni and M Baldoni and E Besley and F Mercuri, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 12482-12488 (2020). (DOI: 10.1039/d0cp00939c) (abstract)
Reverse shape selectivity of hexane isomer in ligand inserted MOF-74, BL Suh and J Kim, RSC ADVANCES, 10, 22601-22605 (2020). (DOI: 10.1039/d0ra03377d) (abstract)
A new insight into encapsulation process of a drug molecule in the polymer/surfactant system: a molecular simulation study, M Eslami and SJ Nikkhah and E Eslami and SM Hashemianzadeh, STRUCTURAL CHEMISTRY, 31, 2051-2062 (2020). (DOI: 10.1007/s11224-020-01550-8) (abstract)
Atomistic simulation of phonon and magnon thermal transport across the ferromagnetic-paramagnetic transition, YG Zhou and J Tranchida and YJ Ge and JY Murthy and TS Fisher, PHYSICAL REVIEW B, 101, 224303 (2020). (DOI: 10.1103/PhysRevB.101.224303) (abstract)
Thermostat effect on water transport dynamics across CNT membranes, JB Tao and XY Song and W Chen and SL Zhao and HL Liu, MOLECULAR SIMULATION, 46, 699-705 (2020). (DOI: 10.1080/08927022.2018.1475740) (abstract)
Molecular dynamics simulations on the water flux in different two- dimension materials, XY Song and LH Lu and MJ Wei and ZY Dai and SS Wang, MOLECULAR SIMULATION, 46, 689-698 (2020). (DOI: 10.1080/08927022.2018.1510179) (abstract)
Tracking dynamics of glass formers and modifiers via correlation maps of molecular dynamics simulation, R Dongol and TM Zhang and K Rajan, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 5638-5653 (2020). (DOI: 10.1111/jace.17280) (abstract)
Empirical potential optimization for the investigation of lithiation- delithiation cycles of amorphous Si nanowires, J Godet and T Bunjaku and M Luisier, PHYSICAL REVIEW MATERIALS, 4, 065402 (2020). (DOI: 10.1103/PhysRevMaterials.4.065402) (abstract)
Spatially resolved atomic-scale friction: Theory and simulation, M Lee and RLC Vink and M Kruger, PHYSICAL REVIEW B, 101, 235426 (2020). (DOI: 10.1103/PhysRevB.101.235426) (abstract)
Ultra-Fast High-Precision Metallic Nanoparticle Synthesis using Laser- Accelerated Protons, M Barberio and S Giusepponi and S Vallieres and M Sciscio and M Celino and P Antici, SCIENTIFIC REPORTS, 10, 9570 (2020). (DOI: 10.1038/s41598-020-65282-9) (abstract)
Layer-based thermal migration of an ionic liquid nano-droplet on a graphene surface: a molecular dynamics study, JQ Wang and Y Zhang and XL Wang and EJ Maginn, MOLECULAR SIMULATION, 46, 829-836 (2020). (DOI: 10.1080/08927022.2020.1776277) (abstract)
Molecular dynamics simulation of fracture mechanism in the double interpenetrated cross-linked polymer, HX Li and HY Wu and B Li and YY Gao and XY Zhao and LQ Zhang, POLYMER, 199, 122571 (2020). (DOI: 10.1016/j.polymer.2020.122571) (abstract)
Star Polymer Translocation into a Spheroidal Cavity, K Nagarajan and SB Chen, MACROMOLECULAR THEORY AND SIMULATIONS, 29, 2000032 (2020). (DOI: 10.1002/mats.202000032) (abstract)
Dynamical Transitions of Supercooled Water in Graphene Oxide Nanopores: Influence of Surface Hydrophilicity, M Rajasekaran and KG Ayappa, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 4805-4820 (2020). (DOI: 10.1021/acs.jpcb.0c02052) (abstract)
Property Decoupling across the Embryonic Nucleus-Melt Interface during Polymer Crystal Nucleation, KW Hall and S Percec and W Shinoda and ML Klein, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 4793-4804 (2020). (DOI: 10.1021/acs.jpcb.0c01972) (abstract)
Role of Viscosity in Deviations from the Nernst-Einstein Relation, YQ Shao and K Shigenobu and M Watanabe and C Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 4774-4780 (2020). (DOI: 10.1021/acs.jpcb.0c02544) (abstract)
C-13 NMR Parameters of Disordered Carbons: Atomistic Simulations, DFT Calculations, and Experimental Results, AR Ambrozio and JM Leyssale and RJM Pellenq and FAL de Souza and GL Vignoles and WL Scopel and JCC Freitas, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 12784-12793 (2020). (DOI: 10.1021/acs.jpcc.0c02921) (abstract)
Properties of alpha-Brass Nanoparticles. 1. Neural Network Potential Energy Surface, J Weinreich and A Romer and ML Paleico and J Behler, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 12682-12695 (2020). (DOI: 10.1021/acs.jpcc.0c00559) (abstract)
Halide-Induced Step Faceting and Dissolution Energetics from Atomistic Machine Learned Potentials on Cu(100), MC Groenenboom and TP Moffat and KA Schwarz, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 12359-12369 (2020). (DOI: 10.1021/acs.jpcc.0c00683) (abstract)
An atomistic gateway into capturing twin nucleation in crystal plasticity, D Giri and H ElKadiri and KR Limmer and CD Barrett, PHILOSOPHICAL MAGAZINE LETTERS, 100, 375-385 (2020). (DOI: 10.1080/09500839.2020.1774932) (abstract)
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Direct numerical simulations of turbulence and hyporheic mixing near sediment-water interfaces, GC Shen and JL Yuan and MS Phanikumar, JOURNAL OF FLUID MECHANICS, 892, A20 (2020). (DOI: 10.1017/jfm.2020.173) (abstract)
Quench-rate and size-dependent behaviour in glassy Ge2Sb2Te5 models simulated with a machine-learned Gaussian approximation potential, FC Mocanu and K Konstantinou and SR Elliott, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 53, 244002 (2020). (DOI: 10.1088/1361-6463/ab77de) (abstract)
Three-dimensional solvation structure of ethanol on carbonate minerals, H Songen and YM Jaques and P Spijker and C Marutschke and S Klassen and I Hermes and R Bechstein and L Zivanovic and J Tracey and AS Foster and A Kuhnle, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 11, 891-898 (2020). (DOI: 10.3762/bjnano.11.74) (abstract)
Towards the prediction of intergranular fatigue crack initiation in metals due to hydrogen, A Arora and H Singh and DK Mahajan, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 787, 139488 (2020). (DOI: 10.1016/j.msea.2020.139488) (abstract)
Influence Mechanism of Composition and Topology on the Comprehensive Properties of Styrene-Isoprene-Butadiene Elastomers, SB Zhang and XF Leng and ZW Li and L Han and W Li and C Li and L Lei and HW Ma and Y Li, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 59, 10955-10966 (2020). (DOI: 10.1021/acs.iecr.0c01632) (abstract)
Hardening in Au-Ag nanoboxes from stacking fault-dislocation interactions, RP Patil and D Doan and ZH Aitken and S Chen and MT Kiani and CM Barr and K Hattar and YW Zhang and XW Gu, NATURE COMMUNICATIONS, 11, 2923 (2020). (DOI: 10.1038/s41467-020-16760-1) (abstract)
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Droplet impingement and wetting behavior on a chemically heterogeneous surface in the Beyond-Cassie-Baxter regime, GN Yi and ZQ Cai and ZM Gao and ZC Jiang and XB Huang and JJ Derksen, AICHE JOURNAL, 66, e16263 (2020). (DOI: 10.1002/aic.16263) (abstract)
Quantized Grain Boundary States Promote Nanoparticle Alignment During Imperfect Oriented Attachment, AP Lange and A Samanta and TY Olson and S Elhadj, SMALL, 16, 2001423 (2020). (DOI: 10.1002/smll.202001423) (abstract)
Nanoparticle Mobility within Permanently Cross-Linked Polymer Networks, YL Chen and R Ma and X Qian and RY Zhang and XF Huang and HH Xu and M Zhou and J Liu, MACROMOLECULES, 53, 4172-4184 (2020). (DOI: 10.1021/acs.macromol.0c00334) (abstract)
Probing the Metrology and Chemistry Dependences of the Onset Condition of Strong "Nanoconfinement" Effects on Dynamics, DD Vela and A Ghanekarade and DS Simmons, MACROMOLECULES, 53, 4158-4171 (2020). (DOI: 10.1021/acs.macromol.9b02693) (abstract)
Protein Structure Prediction in CASP13 Using AWSEM-Suite, SK Jin and MC Chen and X Chen and C Bueno and W Lu and NP Schafer and XC Lin and JN Onuchic and PG Wolynes, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 3977-3988 (2020). (DOI: 10.1021/acs.jctc.0c00188) (abstract)
Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation, SH Jamali and A Bardow and TJH Vlugt and OA Moultos, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 3799-3806 (2020). (DOI: 10.1021/acs.jctc.0c00268) (abstract)
New Patchy Particle Model with Anisotropic Patches for Molecular Dynamics Simulations: Application to a Coarse-Grained Model of Cellulose Nanocrystal, N Rolland and AY Mehandzhiyski and M Garg and M Linares and IV Zozoulenko, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 3699-3711 (2020). (DOI: 10.1021/acs.jctc.0c00259) (abstract)
Structural evolution of free-standing 2D silicon carbide upon heating, TML Nguyen and VV Hoang and HTT Nguyen, EUROPEAN PHYSICAL JOURNAL D, 74, 108 (2020). (DOI: 10.1140/epjd/e2020-10101-1) (abstract)
Computer Test of a Modified Silicene/Graphite Anode for Lithium-Ion Batteries, AY Galashev and KA Ivanichkina and KP Katin and MM Maslov, ACS OMEGA, 5, 13207-13218 (2020). (DOI: 10.1021/acsomega.0c01240) (abstract)
Sintering neck growth mechanism of Fe nanoparticles: A molecular dynamics simulation, ZJ Liu and Q Cheng and YZ Wang and Y Li and JL Zhang, CHEMICAL ENGINEERING SCIENCE, 218, 115583 (2020). (DOI: 10.1016/j.ces.2020.115583) (abstract)
Atomistic simulation of hydrogen-induced plastic zone compression during cyclic loading, X Xing and YC Zhang and SH Wang and ZL Li and C Yang and G Cui and SX Zhang and JG Liu and JX Gou and H Yu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 15697-15709 (2020). (DOI: 10.1016/j.ijhydene.2020.04.062) (abstract)
Mechanistic modeling of chromatin folding to understand function, CA Brackey and D Marenduzzo and N Gilbert, NATURE METHODS, 17, 767-775 (2020). (DOI: 10.1038/s41592-020-0852-6) (abstract)
Simulations of the 2D self-assembly of tripod-shaped building blocks, L Baran and W Rzysko and E Slyk, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 11, 884-890 (2020). (DOI: 10.3762/bjnano.11.73) (abstract)
Bulk Heterojunction Solar Cells: Insight into Ternary Blends from a Characterization of the Intermolecular Packing and Electronic Properties in the Corresponding Binary Blends, A Ashokan and TH Wang and V Coropceanu and JL Bredas, ADVANCED THEORY AND SIMULATIONS, 3, 2000049 (2020). (DOI: 10.1002/adts.202000049) (abstract)
Low friction in bcc metals via grain boundary sliding, AR Hinkle and JF Curry and H Lim and BL Nation and MR Jones and J Wellington-Johnson and P Lu and N Argibay and M Chandross, PHYSICAL REVIEW MATERIALS, 4, 063602 (2020). (DOI: 10.1103/PhysRevMaterials.4.063602) (abstract)
Mixed brushes consisting of oppositely charged Y-shaped polymers in salt free, monovalent, and divalent salt solutions, K Miliou and LN Gergidis and C Vlahos, JOURNAL OF POLYMER SCIENCE, 58, 1757-1770 (2020). (DOI: 10.1002/pol.20200141) (abstract)
Mining of effective local order parameters for classifying crystal structures: A machine learning study, H Doi and KZ Takahashi and T Aoyagi, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0005228) (abstract)
Texture evolution in nanocrystalline Cu under shock compression, SC Hu and JW Huang and ZY Zhong and YY Zhang and Y Cai and SN Luo, JOURNAL OF APPLIED PHYSICS, 127 (2020). (DOI: 10.1063/5.0006713) (abstract)
Tuning the melting point of selected ionic liquids through adjustment of the cation's dipole moment, BD Rabideau and M Soltani and RA Parker and B Siu and EA Salter and A Wierzbicki and KN West and JH Davis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 12301-12311 (2020). (DOI: 10.1039/d0cp01214a) (abstract)
Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites, JR Golebiowski and JR Kermode and PD Haynes and AA Mostofi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 12007-12014 (2020). (DOI: 10.1039/d0cp01841d) (abstract)
Conjugated bilayer structure of the homogeneous solid-liquid interface of metals, YQ Wu and K Zhang and JJ Xiao and YW Jiang and LL Lv, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 11996-12006 (2020). (DOI: 10.1039/d0cp01756f) (abstract)
Anisotropic hydrogen bond structures and orientation dependence of shock sensitivity in crystalline 1,3,5-tri-amino-2,4,6-tri-nitrobenzene (TATB), XN Huang and F Guo and KG Yao and ZP Lu and Y Ma and YS Wen and XG Dai and M Li and XP Long, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 11956-11966 (2020). (DOI: 10.1039/c9cp06208d) (abstract)
Wetting state transition of a liquid gallium drop at the nanoscale, M Yan and T Li and PR Zheng and RB Wei and YY Jiang and H Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 11809-11816 (2020). (DOI: 10.1039/d0cp00985g) (abstract)
A simulation investigation on elliptical vibration cutting of single- crystal silicon, CL Liu and JG Zhang and JJ Zhang and X Chen and JF Xiao and JF Xu, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 108, 2231-2243 (2020). (DOI: 10.1007/s00170-020-05519-z) (abstract)
Observation of High-Frequency Transverse Phonons in Metallic Glasses, XY Li and HP Zhang and S Lan and DL Abernathy and T Otomo and FW Wang and Y Ren and MZ Li and XL Wang, PHYSICAL REVIEW LETTERS, 124, 225902 (2020). (DOI: 10.1103/PhysRevLett.124.225902) (abstract)
How Wettability Controls Nanoprinting, JC Fernandez-Toledano and B Braeckeveldt and M Marengo and J De Coninck, PHYSICAL REVIEW LETTERS, 124, 224503 (2020). (DOI: 10.1103/PhysRevLett.124.224503) (abstract)
Modeling and investigation for atomic diffusion and mechanical properties of TiAl/Ti3Al interface: temperature effect, JS Chen and WJ Chen and CH Wang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 126, 493 (2020). (DOI: 10.1007/s00339-020-03678-0) (abstract)
Effect of interstitial < 100 > dislocation loop on expansion of micro- crack in body centered cubic iron investigated by molecular dynamics method, JJ Liang and N Gao and YH Li, ACTA PHYSICA SINICA, 69, 116102 (2020). (DOI: 10.7498/aps.69.20200317) (abstract)
Molecular dynamics simulation of shock-induced isostructural phase transition in single crystal Ce, MJ Diwu and XM Hu, ACTA PHYSICA SINICA, 69, 116202 (2020). (DOI: 10.7498/aps.69.20200323) (abstract)
Dynamical Fracture in Ice I-h as Modeled by TIP4P/Ice and mW Water Potentials, PAFP Moreira, ANNALEN DER PHYSIK, 532, 1900587 (2020). (DOI: 10.1002/andp.201900587) (abstract)
Solvation Energy of Ions in a Stockmayer Fluid, CJ Shock and MJ Stevens and AL Frischknecht and I Nakamura, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 4598-4604 (2020). (DOI: 10.1021/acs.jpcb.0c00769) (abstract)
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Structure-Dependent Wear and Shear Mechanics of Nanostructured MoS2 Coatings, P Serles and H Sun and G Colas and J Tam and E Nicholson and G Wang and J Howe and A Saulot and CV Singh and T Filleter, ADVANCED MATERIALS INTERFACES, 7, 1901870 (2020). (DOI: 10.1002/admi.201901870) (abstract)
Welding dynamics in an atomistic model of an amorphous polymer blend with polymer-polymer interface, DG Luchinsky and H Hafiychuk and V Hafiychuk and K Chaki and H Nitta and T Ozawa and KR Wheeler and TJ Prater and PVE McClintock, JOURNAL OF POLYMER SCIENCE, 58, 2051-2061 (2020). (DOI: 10.1002/pol.20190253) (abstract)
Densely Grafted Polyelectrolyte Brushes Trigger "Water-in-Salt"-like Scenarios and Ultraconfinement Effect, HS Sachar and TH Pial and PR Desai and SA Etha and YB Wang and PW Chung and S Das, MATTER, 2, 1509-1521 (2020). (DOI: 10.1016/j.matt.2020.02.022) (abstract)
Dynamic metastable long-living droplets formed by sticker-spacer proteins, S Ranganathan and EI Shakhnovich, ELIFE, 9, e56159 (2020). (DOI: 10.7554/eLife.56159) (abstract)
Ion Migration-Induced Amorphization and Phase Segregation as a Degradation Mechanism in Planar Perovskite Solar Cells, D Di Girolamo and N Phung and FU Kosasih and F Di Giacomo and F Matteocci and JA Smith and MA Flatken and H Kobler and SHT Cruz and A Mattoni and L Cina and B Rech and A Latini and G Divitini and C Ducati and A Di Carlo and D Dini and A Abate, ADVANCED ENERGY MATERIALS, 10, 2000310 (2020). (DOI: 10.1002/aenm.202000310) (abstract)
Complex strengthening mechanisms in the NbMoTaW multi-principal element alloy, XG Li and C Chen and H Zheng and YX Zuo and SYP Ong, NPJ COMPUTATIONAL MATERIALS, 6, 70 (2020). (DOI: 10.1038/s41524-020-0339-0) (abstract)
In situ X-ray diffraction of silicate liquids and glasses under dynamic and static compression to megabar pressures, G Morard and JA Hernandez and M Guarguaglini and R Bolis and A Benuzzi-Mounaix and T Vinci and G Fiquet and MA Baron and SH Shim and B Ko and AE Gleason and WL Mao and R Alonso-Mori and HJ Lee and B Nagler and E Galtier and D Sokaras and SH Glenzer and D Andrault and G Garbarino and M Mezouar and AK Schuster and A Ravasio, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 11981-11986 (2020). (DOI: 10.1073/pnas.1920470117) (abstract)
Multiscale Coarse-Grained Approach to Investigate Self-Association of Antibodies, S Izadi and TW Patapoff and BT Walters, BIOPHYSICAL JOURNAL, 118, 2741-2754 (2020). (DOI: 10.1016/j.bpj.2020.04.022) (abstract)
Effects of severe-strain-induced defects on the mechanical response of two kinds of high-angle grain boundaries, L Neier and KA Padmanabhan and S Divinski and G Wilde, PHILOSOPHICAL MAGAZINE, 100, 2365-2385 (2020). (DOI: 10.1080/14786435.2020.1767310) (abstract)
A powder-metallurgy-based strategy toward three-dimensional graphene- like network for reinforcing copper matrix composites, X Zhang and YX Xu and MC Wang and EZ Liu and NQ Zhao and CS Shi and D Lin and FL Zhu and CN He, NATURE COMMUNICATIONS, 11, 2775 (2020). (DOI: 10.1038/s41467-020-16490-4) (abstract)
Carbon monoxide release mechanism in cellulose combustion using reactive forcefield, HL Hao and CL Chow and D Lau, FUEL, 269, 117422 (2020). (DOI: 10.1016/j.fuel.2020.117422) (abstract)
Role of boundary conditions and thermostats in the uniaxial tensile loading of silicon nanowires, WT Xu and WK Kim, COMPUTATIONAL MATERIALS SCIENCE, 178, 109636 (2020). (DOI: 10.1016/j.commatsci.2020.109636) (abstract)
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Molecular dynamics simulation of mechanical properties of polystyrene nanoparticles under uniaxial compression test, HA Moayyer and M Naderi and JA Mohandesi and A Ramazani, COMPUTATIONAL MATERIALS SCIENCE, 178, 109553 (2020). (DOI: 10.1016/j.commatsci.2020.109553) (abstract)
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Investigation into the fracture mechanism and thermal conductivity of borophene nanofilm; a reactive molecular dynamics simulation, R Abadi and A Jenabidehkordi and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 178, 109625 (2020). (DOI: 10.1016/j.commatsci.2020.109625) (abstract)
Comparative modeling of the disregistry and Peierls stress for dissociated edge and screw dislocations in Al, SZ Xu and JR Mianroodi and A Hunter and B Svendsen and IJ Beyerlein, INTERNATIONAL JOURNAL OF PLASTICITY, 129, 102689 (2020). (DOI: 10.1016/j.ijplas.2020.102689) (abstract)
Molecular dynamics simulations of silica aerogel nanocomposites reinforced by glass fibers, graphene sheets and carbon nanotubes: A comparison study on mechanical properties, SP Patil and P Shendye and B Markert, COMPOSITES PART B-ENGINEERING, 190, 107884 (2020). (DOI: 10.1016/j.compositesb.2020.107884) (abstract)
Design materials based on simulation results of silicon induced segregation at AlSi10Mg interface fabricated by selective laser melting, YC Ji and CF Dong and DC Kong and XG Li, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 46, 145-155 (2020). (DOI: 10.1016/j.jmst.2020.01.037) (abstract)
On the molecular dynamics simulation of fatigue behavior of pre-cracked aluminum chip for NEMS application: Effect of cyclic loading mode and surface roughness geometry, S Akbarian and K Dehghani, INTERNATIONAL JOURNAL OF FATIGUE, 135, 105570 (2020). (DOI: 10.1016/j.ijfatigue.2020.105570) (abstract)
Structure-property relation of nanoporous graphene membranes, JJ Li and CY Tian and YH Zhang and HJ Zhou and GM Hu and R Xia, CARBON, 162, 392-401 (2020). (DOI: 10.1016/j.carbon.2020.02.066) (abstract)
Mass difference and polarization lead to low thermal conductivity of graphene-like carbon nitride (C3N), M An and LF Li and SQ Hu and ZD Ding and XX Yu and B Demir and N Yang and WG Ma and X Zhang, CARBON, 162, 202-208 (2020). (DOI: 10.1016/j.carbon.2020.02.055) (abstract)
The effect of solute cloud formation on the second order pyramidal to basal transition of < c plus a > edge dislocations in Mg-Y solid solutions, D Utt and A Stukowski and M Ghazisaeidi, SCRIPTA MATERIALIA, 182, 53-56 (2020). (DOI: 10.1016/j.scriptamat.2020.02.033) (abstract)
Multiscale simulation study of anisotropic nanomechanical properties of graphene spirals and their polymer nanocomposites, S Norouzi and A Kianfar and MMS Fakhrabadi, MECHANICS OF MATERIALS, 145, 103376 (2020). (DOI: 10.1016/j.mechmat.2020.103376) (abstract)
Tension-Compression asymmetry of single-crystalline and nanocrystalline NiTi shape memory alloy: An atomic scale study, X Chen and W Chen and Y Ma and Y Zhao and CY Deng and XH Peng and T Fu, MECHANICS OF MATERIALS, 145, 103402 (2020). (DOI: 10.1016/j.mechmat.2020.103402) (abstract)
Influence of CaO on structural features of polyphosphate P2O5-Fe2O3-FeO glasses by molecular dynamics simulations, P Goj and P Stoch, JOURNAL OF NON-CRYSTALLINE SOLIDS, 537, 120014 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120014) (abstract)
Carbon rings as building blocks for single-walled carbon nanotubes, HY Cao and JW Jiang, NANO FUTURES, 4, 025001 (2020). (DOI: 10.1088/2399-1984/ab794c) (abstract)
Molecular dynamics modelling of metric scaling effects in nanosized Cu beams holding a grain boundary, P Hansson and A Ahadi and S Melin, THEORETICAL AND APPLIED FRACTURE MECHANICS, 107, 102509 (2020). (DOI: 10.1016/j.tafmec.2020.102509) (abstract)
Separation of methane from ethane and propane by selective adsorption and diffusion in MOF Cu-BTC: A molecular simulation study, YK Ponraj and B Borah, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 97, 107574 (2020). (DOI: 10.1016/j.jmgm.2020.107574) (abstract)
Temperature effect on mechanical response of c-plane monocrystalline gallium nitride in nanoindentation: A molecular dynamics study, J Guo and JJ Chen and YQ Wang, CERAMICS INTERNATIONAL, 46, 12686-12694 (2020). (DOI: 10.1016/j.ceramint.2020.02.035) (abstract)
Amorphization-governed elasto-plastic deformation under nanoindentation in cubic (3C) silicon carbide, L Zhao and M Alam and JJ Zhang and R Janisch and A Hartmaier, CERAMICS INTERNATIONAL, 46, 12470-12479 (2020). (DOI: 10.1016/j.ceramint.2020.02.009) (abstract)
The effect of chitosan adsorption on the stability characteristics of single- and double-walled boron-nitride nanotubes under compressive force using molecular dynamics simulations, S Ajori and A Ameri and R Ansari, STRUCTURAL CHEMISTRY, 31, 909-915 (2020). (DOI: 10.1007/s11224-019-01477-9) (abstract)
Molecular dynamics simulation of effects of nanoparticles on frictional heating and tribological properties at various temperatures, CZ Hu and JZ Lv and ML Bai and XL Zhang and DW Tang, FRICTION, 8, 531-541 (2020). (DOI: 10.1007/s40544-019-0271-9) (abstract)
Atomistic simulations of dynamics of an edge dislocation and its interaction with a void in copper: a comparative study, WR Jian and M Zhang and SH Xu and IJ Beyerlein, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 045004 (2020). (DOI: 10.1088/1361-651X/ab8358) (abstract)
Improved energy minimization of iron-carbon systems: on the influence of positioning interstitial atoms, N Gunkelmann and M Merkert, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 045005 (2020). (DOI: 10.1088/1361-651X/ab6bb6) (abstract)
Static and dynamic behavior of CO2 enhanced oil recovery in nanoslits: Effects of mineral type and oil components, TM Fang and YN Zhang and B Ding and YG Yan and J Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 153, 119583 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119583) (abstract)
Molecular dynamics simulations and mathematical optimization method for surface structures regarding evaporation heat transfer enhancement at the nanoscale, Q Cao and W Shao and Z Cui, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 153, 119616 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119616) (abstract)
Atomic Study on Copper-Copper Bonding Using Nanoparticles, XH Song and R Zhang and HD Zhao, JOURNAL OF ELECTRONIC PACKAGING, 142, 021005 (2020). (DOI: 10.1115/1.4046164) (abstract)
A molecular dynamics study on the interfacial properties of carbene- functionalized graphene/polymer nanocomposites, S Haghighi and R Ansari and S Ajori, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 16, 387-400 (2020). (DOI: 10.1007/s10999-019-09472-y) (abstract)
Incipient plasticity and dislocation loop evolution in rock-salt vanadium nitride, SY Weng and X Yue and T Fu and X Chen and XS Long and XH Peng, CERAMICS INTERNATIONAL, 46, 11169-11178 (2020). (DOI: 10.1016/j.ceramint.2020.01.138) (abstract)
Self-organization of vapor-deposited polyolefins at the solid/vacuum interface, A Choukourov and I Melnichuk and I Gordeev and D Nikitin and R Tafiichuk and P Pleskunov and J Hanus and J Houska and T Kretkova and M Dopita, PROGRESS IN ORGANIC COATINGS, 143, 105630 (2020). (DOI: 10.1016/j.porgcoat.2020.105630) (abstract)
Roadmap on multiscale materials modeling, E van der Giessen and PA Schultz and N Bertin and VV Bulatov and W Cai and G Csanyi and SM Foiles and MGD Geers and C Gonzalez and M Hutter and WK Kim and DM Kochmann and J LLorca and AE Mattsson and J Rottler and A Shluger and RB Sills and I Steinbach and A Strachan and EB Tadmor, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 043001 (2020). (DOI: 10.1088/1361-651X/ab7150) (abstract)
Molecular basis for coke strength: Stacking-fault structure of wrinkled carbon layers, Y Tian and GY Li and H Zhang and JP Wang and ZZ Ding and R Guo and H Cheng and YH Liang, CARBON, 162, 56-65 (2020). (DOI: 10.1016/j.carbon.2020.02.026) (abstract)
Fast electrostatic solvers for kinetic Monte Carlo simulations, WR Saunders and J Grant and EH Muller and I Thompson, JOURNAL OF COMPUTATIONAL PHYSICS, 410 (2020). (abstract)
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Using molecular dynamics to predict the solidus and liquidus of mixed oxides (Th, U)O-2, (Th, Pu)O-2 and (Pu, U)O-2, COT Galvin and PA Burr and MWD Cooper and PCM Fossati and RW Grimes, JOURNAL OF NUCLEAR MATERIALS, 534, 152127 (2020). (DOI: 10.1016/j.jnucmat.2020.152127) (abstract)
Prediction of interface and vacancy segregation energies at silver interfaces without determining interface structures, R Otani and S Kiyohara and K Shibata and T Mizoguchi, APPLIED PHYSICS EXPRESS, 13, 065504 (2020). (DOI: 10.35848/1882-0786/ab8b6c) (abstract)
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Effects of carbide forming elements Me on residual stress and mechanical properties of DLC films by molecular dynamics simulation, W Shao and YF Zhou and ZJ Shi and LX Rao and TS Hu and XL Xing and QX Yang, MATERIALS TODAY COMMUNICATIONS, 23, 100946 (2020). (DOI: 10.1016/j.mtcomm.2020.100946) (abstract)
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Water in confinement of epoxy layer and hydroxylated (001) gamma- alumina: An atomistic simulation view, M Soleymanibrojeni and HW Shi and FC Liu and EH Han, JOURNAL OF MOLECULAR LIQUIDS, 307, 112976 (2020). (DOI: 10.1016/j.molliq.2020.112976) (abstract)
Understanding transport and separation of organic mixed working fluids in T-junction from multi-scale insights: Literature review and case study, XH Nie and L Zhao and S Deng and X Chen and Y Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 154, 119702 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119702) (abstract)
Rapid thermal transport at rough solid-fluid interface: Evaporation and explosive boiling on concave nanostructure, RK Liu and ZY Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 154, 119676 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119676) (abstract)
Performance enhancement of graphene-coated micro heat pipes for light- emitting diode cooling, JS Gan and H Yu and MK Tan and AK Soh and HA Wu and YM Hung, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 154, 119687 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119687) (abstract)
Effect of nanoparticles in molten salts - MD simulations and experimental study, A Svobodova-Sedlackova and C Barreneche and G Alonso and AI Fernandez and P Gamallo, RENEWABLE ENERGY, 152, 208-216 (2020). (DOI: 10.1016/j.renene.2020.01.046) (abstract)
Mechanical properties of continuous fiber composites of cubic silicon carbide (3C-SiC)/different types of carbon nanotubes (SWCNTs, RSWCNTs, and MWCNTs): A molecular simulation, M Kohestanian and Z Sohbatzadeh and S Rezaee, MATERIALS TODAY COMMUNICATIONS, 23, 100922 (2020). (DOI: 10.1016/j.mtcomm.2020.100922) (abstract)
Deformation behavior of annealed Cu64Zr36 metallic glass via molecular dynamics simulations, XX Yue and J Brechtl and F Wang and ZX Chang and PK Liaw and C Fan, MATERIALS & DESIGN, 191, 108660 (2020). (DOI: 10.1016/j.matdes.2020.108660) (abstract)
A GHz rotary nanoflake driven by diamond needles: A molecular dynamics study, JA Shi and AW Wang and B Song and K Cai, MATERIALS & DESIGN, 191, 108593 (2020). (DOI: 10.1016/j.matdes.2020.108593) (abstract)
On the slip and twinning mechanisms on first order pyramidal plane of magnesium: Molecular dynamics simulations and first principal studies, R Namakian and GZ Voyiadjis and P Kwasniak, MATERIALS & DESIGN, 191, 108648 (2020). (DOI: 10.1016/j.matdes.2020.108648) (abstract)
Effect of temperature on small-scale deformation of individual face- centered-cubic and body-centered-cubic phases of an Al0.7CoCrFeNi high- entropy alloy, AM Giwa and ZH Aitken and PK Liaw and YW Zhang and JR Greer, MATERIALS & DESIGN, 191, 108611 (2020). (DOI: 10.1016/j.matdes.2020.108611) (abstract)
A molecular dynamics study of effects of crystal orientation, size scale, and strain rate on penetration mechanisms of monocrystalline copper subjected to impact from a nickel penetrator at very high strain rates, YQ Dou and YC Liu and B Huddleston and Y Hammi and MF Horstemeyer, ACTA MECHANICA, 231, 2173-2201 (2020). (DOI: 10.1007/s00707-020-02632-8) (abstract)
Modifying microstructures and mechanical properties of laser-arc welded joints of dissimilar advanced aluminum alloys, SH Yan and CP Ma and H Chen, MATERIALS CHARACTERIZATION, 164, 110331 (2020). (DOI: 10.1016/j.matchar.2020.110331) (abstract)
Current investigations in theoretical studies of nanostructure-liquid interfaces, SM Fatemi and SJ Fatemi, CHINESE JOURNAL OF PHYSICS, 65, 93-107 (2020). (DOI: 10.1016/j.cjph.2020.02.004) (abstract)
Structures and phase transition of liquid crystals in a dynamic slit confinement, RF Zhang and X Wen, AIP ADVANCES, 10 (2020). (DOI: 10.1063/5.0009727) (abstract)
Origin of micrometer-scale dislocation motion during hydrogen desorption, M Koyama and SM Taheri-Mousavi and HX Yan and J Kim and BC Cameron and SS Moeini-Ardakani and J Li and CC Tasan, SCIENCE ADVANCES, 6, eaaz1187 (2020). (DOI: 10.1126/sciadv.aaz1187) (abstract)
Investigation of tetracosane thermal transport in presence of graphene and carbon nanotube fillers-A molecular dynamics study, H Tafrishi and S Sadeghzadeh and R Ahmadi and F Molaei and F Yousefi and H Hassanloo, JOURNAL OF ENERGY STORAGE, 29, 101321 (2020). (DOI: 10.1016/j.est.2020.101321) (abstract)
Probing the surface activity of hydroxyapatite nanoparticles through their interaction with water molecules, X Wang and H Wu and XJ Cheng and ML Yang and L Zhang, AIP ADVANCES, 10 (2020). (DOI: 10.1063/5.0010750) (abstract)
Nucleate boiling on nanostructured surfaces using molecular dynamics simulations, LY Zhang and JL Xu and GL Liu and JP Lei, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 152, 106325 (2020). (abstract)
Modelling and simulation of the hydrodynamics and mixing profiles in the human proximal colon using Discrete Multiphysics, M Schutt and K Stamatopoulos and MJH Simmons and HK Batchelor and A Alexiadis, COMPUTERS IN BIOLOGY AND MEDICINE, 121, 103819 (2020). (DOI: 10.1016/j.compbiomed.2020.103819) (abstract)
Local Dynamics of Excitations in Glassy Liquids, HT Lee and J Landy and JU Kim and Y Jho, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 76, 1076-1082 (2020). (DOI: 10.3938/jkps.76.1076) (abstract)
Regenerated Hoof Keratin from 1-Ethyl-3-Methylimidazolium Acetate and Insights into Disulfide-Ionic Liquid Interactions from MD Simulation, C Apostolidou, CHEMISTRYOPEN, 9, 695-702 (2020). (DOI: 10.1002/open.202000096) (abstract)
Cooperative Switching in Large-Area Assemblies of Magnetic Janus Particles, S Hwang and TD Nguyen and S Bhaskar and J Yoon and M Klaiber and KJ Lee and SC Glotzer and J Lahann, ADVANCED FUNCTIONAL MATERIALS, 30 (2020). (DOI: 10.1002/adfm.201907865) (abstract)
Active learning a coarse-grained neural network model for bulk water from sparse training data, TD Loeffler and TK Patra and H Chan and SKRS Sankaranarayanan, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 902-910 (2020). (DOI: 10.1039/c9me00184k) (abstract)
Molecule design of effective C2H4/C2H6 separation membranes: From 2D nanoporous graphene to 3D AHT zeolite, YX Xu and JB Xu and C Yang, JOURNAL OF MEMBRANE SCIENCE, 604, 118033 (2020). (DOI: 10.1016/j.memsci.2020.118033) (abstract)
Ion-gated carbon molecular sieve gas separation membranes, W Guo and SM Mahurin and S Wang and HM Meyer and HM Luo and XX Hu and DE Jiang and S Dai, JOURNAL OF MEMBRANE SCIENCE, 604, 118013 (2020). (DOI: 10.1016/j.memsci.2020.118013) (abstract)
Reconstruction of effective potential from statistical analysis of dynamic trajectories, AY Nobakht and O Dyck and DB Lingerfelt and F Bao and M Ziatdinov and A Maksov and BG Sumpter and R Archibald and S Jesse and SV Kalinin and KJH Law, AIP ADVANCES, 10 (2020). (DOI: 10.1063/5.0006103) (abstract)
Impact of defects in self-assembled monolayer on humidity sensing by molecular functionalized transistors, T Tanaka and T Yajima and K Uchida, JAPANESE JOURNAL OF APPLIED PHYSICS, 59, SIIE04 (2020). (DOI: 10.35848/1347-4065/ab80dc) (abstract)
Two-body entropy of two-dimensional fluids, BA Klumov and SA Khrapak, RESULTS IN PHYSICS, 17, 103020 (2020). (DOI: 10.1016/j.rinp.2020.103020) (abstract)
Role of Internal Stress in the Early-Stage Nucleation of Amorphous Calcium Carbonate Gels, Q Zhou and T Du and LJ Guo and G Sant and M Bauchy, APPLIED SCIENCES-BASEL, 10, 4359 (2020). (DOI: 10.3390/app10124359) (abstract)
Features of Low-Energy He and Ar Ion Irradiation of Nanoporous Si/SiO2-Based Materials, AA Sycheva and EN Voronina, TECHNICAL PHYSICS LETTERS, 46, 532-535 (2020). (DOI: 10.1134/S1063785020060140) (abstract)
Enhancing the Thermo-Mechanical Property of Polymer by Weaving and Mixing High Length-Diameter Ratio Filler, B Zhang and YM Liang and BW Liu and W Liu and ZC Liu, POLYMERS, 12, 1255 (2020). (DOI: 10.3390/polym12061255) (abstract)
Material Properties of Zr-Cu-Ni-Al Thin Films as Diffusion Barrier Layer, PH Sung and TC Chen, CRYSTALS, 10, 540 (2020). (DOI: 10.3390/cryst10060540) (abstract)
Influence of the Rake Angle on Nanocutting of Fe Single Crystals: A Molecular-Dynamics Study, IA Alhafez and HM Urbassek, CRYSTALS, 10, 516 (2020). (DOI: 10.3390/cryst10060516) (abstract)
Structure and Phase Transition Features of Monoclinic and Tetragonal Phases in U-Mo Alloys, L Kolotova and I Gordeev, CRYSTALS, 10, 515 (2020). (DOI: 10.3390/cryst10060515) (abstract)
Towards molecular simulations that are transparent, reproducible, usable by others, and extensible (TRUE), MW Thompson and JB Gilmer and RA Matsumoto and CD Quach and P Shamaprasad and AH Yang and CR Iacovella and C McCabe and PT Cummings, MOLECULAR PHYSICS, 118, e1742938 (2020). (DOI: 10.1080/00268976.2020.1742938) (abstract)
Effect of Cutting Depth on Mechanical Properties of Single Crystal gamma-TiAl Alloy, HY Li and HY Qiao and RC Feng and Q Wang and MM Wang and JH Li, RARE METAL MATERIALS AND ENGINEERING, 49, 1931-1937 (2020). (abstract)
Atomistic Simulations and Experimental Investigations of the Diffusion Behavior of Steel/ZCuPb20Sn5 Bimetals, MJ Wang and GW Zhang and H Xu and YF Zhang, COATINGS, 10, 549 (2020). (DOI: 10.3390/coatings10060549) (abstract)
Pressure Effects on the Transport and Structural Properties of Metallic Glass-Forming Liquid, QL Cao and DH Huang and JS Yang and FH Wang, CHINESE PHYSICS LETTERS, 37, 076201 (2020). (DOI: 10.1088/0256-307X/37/7/076201) (abstract)
Influence of Temperature on Mechanical Properties of Nanocrystalline 316L Stainless Steel Investigated via Molecular Dynamics Simulations, A Husain and PQ La and HZ Yue and S Jie, MATERIALS, 13, 2803 (2020). (DOI: 10.3390/ma13122803) (abstract)
Effect of chain length on structure and dynamics in a melt of semiflexible rings, J Li and BK Zhang, EPL, 130, 56001 (2020). (DOI: 10.1209/0295-5075/130/56001) (abstract)
Molecular Dynamics-Based Cohesive Zone Model for Mg/Mg(17)Al(12)Interface, XR Zhuo and AB Ma, METALS, 10, 836 (2020). (DOI: 10.3390/met10060836) (abstract)
Molecular Dynamics Simulation of Electrons in Gold Nanoparticles, M Salandari and H Sabzyan, ACTA PHYSICA POLONICA A, 137, 1175-1181 (2020). (DOI: 10.12693/APhysPolA.137.1175) (abstract)
Point Defects and Their Properties in the Fe(20)Ni(20)Cr(20)Co(20)Cu(20)High-Entropy Alloy, MA Kretova and RA Konchakov and NP Kobelev and VA Khonik, JETP LETTERS, 111, 679-684 (2020). (DOI: 10.1134/S0021364020120097) (abstract)
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Multiscale Modeling of Gas Transport in Shale Matrix: An Integrated Study of Molecular Dynamics and Rigid-Pore-Network Model, S Wang and QH Feng and F Javadpour and M Zha and RH Cui, SPE JOURNAL, 25, 1416-1442 (2020). (abstract)
A Potential High-Throughput Route to Collagen-Mimicked Carbon Nanotube Fiber via Domino Pushing and Ion Bombardment, QF Yin and K Geng and YA Yuan and ZQ Zhang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 87, 061008 (2020). (DOI: 10.1115/1.4046582) (abstract)
Multislice image simulations of sheared needle-like precipitates in an Al-Mg-Si alloy, E Christiansen and IG Ringdalen and R Bjorge and CD Marioara and R Holmestad, JOURNAL OF MICROSCOPY, 279, 265-273 (2020). (DOI: 10.1111/jmi.12901) (abstract)
Computational exploration of the anion exchange on the basal surface of layered double hydroxides by molecular dynamics, SR Tavares and JFS Haddad and PIR Moraes and AA Leitao, APPLIED SURFACE SCIENCE, 513, 145743 (2020). (DOI: 10.1016/j.apsusc.2020.145743) (abstract)
Experimentally-driven protein structure modeling, NV Dokholyan, JOURNAL OF PROTEOMICS, 220, 103777 (2020). (DOI: 10.1016/j.jprot.2020.103777) (abstract)
Mechanical responses of pristine and defective hexagonal boron-nitride nanosheets: A molecular dynamics investigation, M Salavati and A Mojahedin and AHN Shirazi, FRONTIERS OF STRUCTURAL AND CIVIL ENGINEERING, 14, 623-631 (2020). (DOI: 10.1007/s11709-020-0616-5) (abstract)
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Hydrogen effects on the mechanical properties of nanocrystalline free- standing Palladium thin films, ML Ali and EA Crespo and M Ruda and EM Bringa and SB Ramos, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 15213-15225 (2020). (DOI: 10.1016/j.ijhydene.2020.03.225) (abstract)
Time reversal symmetry breaking and odd viscosity in active fluids: Green-Kubo and NEMD results, C Hargus and K Klymko and JM Epstein and KK Mandadapu, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0006441) (abstract)
Orientation of Janus particles under thermal fields: The role of internal mass anisotropy, JD Olarte-Plata and F Bresme, JOURNAL OF CHEMICAL PHYSICS, 152, 204902 (2020). (DOI: 10.1063/5.0008237) (abstract)
Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations, PM Piaggi and R Car, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0011140) (abstract)
Shear-induced ordering in systems with competing interactions: A machine learning study, J Pekalski and W Rzadkowski and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 152, 204905 (2020). (DOI: 10.1063/5.0005194) (abstract)
Controlled release of entrapped nanoparticles from thermoresponsive hydrogels with tunable network characteristics, Y Wang and Z Li and J Ouyang and GE Karniadakis, SOFT MATTER, 16, 4756-4766 (2020). (DOI: 10.1039/d0sm00207k) (abstract)
Sound damping in glasses: Interplay between anharmonicities and elastic heterogeneities, H Mizuno and G Ruocco and S Mossa, PHYSICAL REVIEW B, 101, 174206 (2020). (DOI: 10.1103/PhysRevB.101.174206) (abstract)
Dispersibility and Photochemical Stability of Delaminated MXene Flakes in Water, SY Shen and T Ke and K Rajavel and K Yang and DH Lin, SMALL, 16, 2002433 (2020). (DOI: 10.1002/smll.202002433) (abstract)
Simulation of interpenetrating networks microgel synthesis, VY Rudyak and EY Kozhunova and AV Chertovich, SOFT MATTER, 16, 4858-4865 (2020). (DOI: 10.1039/d0sm00287a) (abstract)
Effect of strain and defects on the thermal conductance of the graphene/hexagonal boron nitride interface, JR Song and ZH Xu and XD He and CC Cai and YJ Bai and LL Miao and RG Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 11537-11545 (2020). (DOI: 10.1039/d0cp01727b) (abstract)
The influence of surface roughness on the adhesive interactions and phase behavior of suspensions of calcite nanoparticles, JD Olarte-Plata and G Brekke-Svaland and F Bresme, NANOSCALE, 12, 11165-11173 (2020). (DOI: 10.1039/d0nr00834f) (abstract)
Water Slippage on Graphitic and Metallic Surfaces: Impact of the Surface Packing Structure and Electron Density Tail, KJ Cho and S Gim and HK Lim and C Kim and H Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 11392-11400 (2020). (DOI: 10.1021/acs.jpcc.0c00854) (abstract)
Modeling the Hydration-Induced Structural Transitions of the SAPO-34 Zeolite and Their Impact on the Water's Sorbed Phase Equilibrium and Dynamics, PD Kolokathis and E Pantatosaki and GK Papadopoulos, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 11480-11489 (2020). (DOI: 10.1021/acs.jpcc.0c02174) (abstract)
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On the mechanical properties of the graphyne and graphdiyne with patterned hydrogenation and hole: a molecular dynamics investigation, S Rouhi and H Moradi and Y Hakimi and F Nikpour, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 126, 465 (2020). (DOI: 10.1007/s00339-020-03623-1) (abstract)
Ice-Templated MXene/Ag-Epoxy Nanocomposites as High-Performance Thermal Management Materials, C Ji and Y Wang and ZQ Ye and LY Tan and DS Mao and WG Zhao and XL Zeng and CZ Yan and R Sun and DJ Kang and JB Xu and CP Wong, ACS APPLIED MATERIALS & INTERFACES, 12, 24298-24307 (2020). (DOI: 10.1021/acsami.9b22744) (abstract)
Dehydration-Determined Ion Selectivity of Graphene Subnanopores, YJ Fu and SH Su and N Zhang and YH Wang and X Guo and JM Xue, ACS APPLIED MATERIALS & INTERFACES, 12, 24281-24288 (2020). (DOI: 10.1021/acsami.0c03932) (abstract)
Ab initio phase diagram and nucleation of gallium, HY Niu and L Bonati and PM Piaggi and M Parrinello, NATURE COMMUNICATIONS, 11, 2654 (2020). (DOI: 10.1038/s41467-020-16372-9) (abstract)
Molecular dynamics simulation of ferronanofluid behavior in a nanochannel in the presence of constant and time-dependent magnetic fields, M Farzinpour and D Toghraie and B Mehmandoust and F Aghadavoudi and A Karimipour, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 141, 2625-2633 (2020). (DOI: 10.1007/s10973-020-09846-x) (abstract)
Interface binding and mechanical properties of MXene-epoxy nanocomposites, Y Sliozberg and J Andzelm and CB Hatter and B Anasori and Y Gogotsi and A Hall, COMPOSITES SCIENCE AND TECHNOLOGY, 192, 108124 (2020). (DOI: 10.1016/j.compscitech.2020.108124) (abstract)
DPD Simulations of Homopolymer-Copolymer-Homopolymer Mixtures: Effects of Copolymer Structure and Concentration, T Lemos and C Abreu and JC Pinto, MACROMOLECULAR THEORY AND SIMULATIONS, 29, 2000014 (2020). (DOI: 10.1002/mats.202000014) (abstract)
Assessing the impact of disjoining pressure on thin-film evaporation with atomistic simulation and kinetic theory, XM Wang and Y Li and JA Malen and AJH McGaughey, APPLIED PHYSICS LETTERS, 116, 213701 (2020). (DOI: 10.1063/5.0010467) (abstract)
Computational Study of APTES Surface Functionalization of Diatom-like Amorphous SiO2 Surfaces for Heavy Metal Adsorption, JJG Moreno and K Pan and Y Wang and WJ Li, LANGMUIR, 36, 5680-5689 (2020). (DOI: 10.1021/acs.langmuir.9b03755) (abstract)
Toward Designing Highly Conductive Polymer Electrolytes by Machine Learning Assisted Coarse-Grained Molecular Dynamics, YM Wang and T Xie and A France-Lanord and A Berkley and JA Johnson and Y Shao-Horn and J Grossman, CHEMISTRY OF MATERIALS, 32, 4144-4151 (2020). (DOI: 10.1021/acs.chemmater.9b04830) (abstract)
Ordering of Functional Groups by Confining Grafted Chains, Star Polymers, or Polymer-Stabilized Nanoparticles, M Heidari and M Labousse and L Leibler, MACROMOLECULES, 53, 3907-3913 (2020). (DOI: 10.1021/acs.macromol.0c00385) (abstract)
Aging of Thermoreversible Gel of Associating Polymers, K Singh and Y Rabin, MACROMOLECULES, 53, 3883-3890 (2020). (DOI: 10.1021/acs.macromol.0c00258) (abstract)
Coarse-Grained Molecular Dynamics Modeling of Segmented Block Copolymers: Impact of the Chain Architecture on Crystallization and Morphology, M Nebouy and J Morthomas and C Fusco and GP Baeza and L Chazeau, MACROMOLECULES, 53, 3847-3860 (2020). (DOI: 10.1021/acs.macromol.9b02549) (abstract)
Molecular Simulations and Mechanistic Analysis of the Effect of CO2 Sorption on Thermodynamics, Structure, and Local Dynamics of Molten Atactic Polystyrene, E Ricci and N Vergadou and GG Vogiatzis and MG De Angelis and DN Theodorou, MACROMOLECULES, 53, 3669-3689 (2020). (DOI: 10.1021/acs.macromol.0c00323) (abstract)
Ion Conductivity and Correlations in Model Salt-Doped Polymers: Effects of Interaction Strength and Concentration, KH Shen and LM Hall, MACROMOLECULES, 53, 3655-3668 (2020). (DOI: 10.1021/acs.macromol.0c00216) (abstract)
Magnetic Field-Induced Through-Plane Alignment of the Proton Highway in a Proton Exchange Membrane, J Hyun and G Doo and S Yuk and DH Lee and DW Lee and S Choi and J Kwen and H Kang and R Tenne and SG Lee and HT Kim, ACS APPLIED ENERGY MATERIALS, 3, 4619-4628 (2020). (DOI: 10.1021/acsaem.0c00289) (abstract)
When Like Destabilizes Like: Inverted Solvent Effects in Apolar Nanoparticle Dispersions, D Monego and T Kister and N Kirkwood and D Doblas and P Mulvaney and T Kraus and A Widmer-Cooper, ACS NANO, 14, 5278-5287 (2020). (DOI: 10.1021/acsnano.9b03552) (abstract)
Formation of argon cluster with proton seeding, OCF Brown and D Vrinceanu and V Kharchenko and HR Sadeghpour, MOLECULAR PHYSICS, 118, e1767813 (2020). (DOI: 10.1080/00268976.2020.1767813) (abstract)
Atomic-scale insights into structural and thermodynamic stability of spherical Al@Ni and Ni@Al core-shell nanoparticles, SO Kart and HH Kart and T Cagin, JOURNAL OF NANOPARTICLE RESEARCH, 22, 140 (2020). (DOI: 10.1007/s11051-020-04862-2) (abstract)
Aluminum nanocomposites reinforced with monolayer polyaniline (C3N): assessing the mechanical and ballistic properties, KE Eshkalak and S Sadeghzadeh and F Molaei, RSC ADVANCES, 10, 19134-19148 (2020). (DOI: 10.1039/d0ra03204b) (abstract)
Toward the Prediction and Control of Glass Transition Temperature for Donor-Acceptor Polymers, S Zhang and A Alesadi and M Selivanova and ZQ Cao and ZY Qian and SC Luo and L Galuska and C Teh and MU Ocheje and GT Mason and PBJ St Onge and DS Zhou and S Rondeau-Gagne and WJ Xia and XD Gu, ADVANCED FUNCTIONAL MATERIALS, 30, 2002221 (2020). (DOI: 10.1002/adfm.202002221) (abstract)
Density functional study of one- and two-component bottlebrush molecules in solvents of varying quality, YC Zhang and S Xi and AV Parambathu and WG Chapman, MOLECULAR PHYSICS, 118 (2020). (DOI: 10.1080/00268976.2020.1767812) (abstract)
Thermal conductivity of defective graphene: an efficient molecular dynamics study based on graphics processing units, X Wu and Q Han, NANOTECHNOLOGY, 31, 215708 (2020). (DOI: 10.1088/1361-6528/ab73bc) (abstract)
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Field-Dependent Ionic Conductivities from Generalized Fluctuation- Dissipation Relations, D Lesnicki and CY Gao and B Rotenberg and DT Limmer, PHYSICAL REVIEW LETTERS, 124, 206001 (2020). (DOI: 10.1103/PhysRevLett.124.206001) (abstract)
High Explosive Ignition through Chemically Activated Nanoscale Shear Bands, MP Kroonblawd and LE Fried, PHYSICAL REVIEW LETTERS, 124, 206002 (2020). (DOI: 10.1103/PhysRevLett.124.206002) (abstract)
Molecular Dynamics Study of Interactions between the Water/ice Interface and a Nanoparticle in the Vicinity of a Solid Surface, S Uchida and K Fujiwara and M Shibahara, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 24, 53-65 (2020). (DOI: 10.1080/15567265.2020.1765912) (abstract)
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Effect of metallic nanowire encapsulation on the tensile behavior of single-walled carbon nanotubes: a molecular dynamics study, S Ajori and H Parsapour and R Ansari and S Haghighi, EUROPEAN PHYSICAL JOURNAL D, 74 (2020). (DOI: 10.1140/epjd/e2020-10104-x) (abstract)
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Open-boundary Hamiltonian adaptive resolution. From grand canonical to non-equilibrium molecular dynamics simulations, M Heidari and K Kremer and R Golestanian and R Potestio and R Cortes-Huerto, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/1.5143268) (abstract)
Salt parameterization can drastically affect the results from classical atomistic simulations of water desalination by MoS2 nanopores, JPK Abal and JR Bordin and MC Barbosa, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 11053-11061 (2020). (DOI: 10.1039/d0cp00484g) (abstract)
Revisiting nuclear tunnelling in the aqueous ferrous-ferric electron transfer, W Fang and RA Zarotiadis and JO Richardson, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 10687-10698 (2020). (DOI: 10.1039/c9cp06841d) (abstract)
Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations, M DelloStritto and JH Xu and XF Wu and ML Klein, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 10666-10675 (2020). (DOI: 10.1039/c9cp06821j) (abstract)
The Lennard-Jones potential: when (not) to use it, XP Wang and S Ramirez-Hinestrosa and J Dobnikar and D Frenkel, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 10624-10633 (2020). (DOI: 10.1039/c9cp05445f) (abstract)
Water dynamics at electrified graphene interfaces: a jump model perspective, YW Zhang and G Stirnemann and JT Hynes and D Laage, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 10581-10591 (2020). (DOI: 10.1039/d0cp00359j) (abstract)
Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions, YQ Shao and M Hellstrom and A Yllo and J Mindemark and K Hermansson and J Behler and C Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 10426-10430 (2020). (DOI: 10.1039/c9cp06479f) (abstract)
Heterogeneity of Water Molecules on the Free Surface of Thin Reduced Graphene Oxide Sheets, Z Liu and CX Yang and L Zhang and YX Yu and MH Yu and VG Sakai and MS Tyagi and T Yamada and LH He and XH Zhang and L Hong, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 11064-11074 (2020). (DOI: 10.1021/acs.jpcc.0c03519) (abstract)
Global and local mechanical properties control endonuclease reactivity of a DNA origami nanostructure, A Suma and A Stopar and AW Nicholson and M Castronovo and V Carnevale, NUCLEIC ACIDS RESEARCH, 48, 4672-4680 (2020). (DOI: 10.1093/nar/gkaa080) (abstract)
Effects of sodium/calcium cation exchange on the mechanical properties of calcium silicate hydrate (C-S-H), YL Yaphary and D Lau and F Sanchez and CS Poon, CONSTRUCTION AND BUILDING MATERIALS, 243, 118283 (2020). (DOI: 10.1016/j.conbuildmat.2020.118283) (abstract)
Molecular-Scale Nanodiamond with High-Density Color Centers Fabricated from Graphite by Laser Shocking, M Motlag and XT Liu and NPD Nurmalasari and SY Jin and Q Nian and C Park and LR Jin and LB Huang and J Liu and GJ Cheng, CELL REPORTS PHYSICAL SCIENCE, 1, 100054 (2020). (DOI: 10.1016/j.xcrp.2020.100054) (abstract)
Competing Dissolution Pathways and Ligand Passivation-Enhanced Interfacial Stability of Hybrid Perovskites with Liquid Water, HH Zhou and JF Wang and MC Wang and SC Lin, ACS APPLIED MATERIALS & INTERFACES, 12, 23584-23594 (2020). (DOI: 10.1021/acsami.0c03532) (abstract)
Effect of Structural Disorders on the Li Storage Capacity of Graphene Nanomaterials: A First-Principles Study, YJ Tsai and CL Kuo, ACS APPLIED MATERIALS & INTERFACES, 12, 22917-22929 (2020). (DOI: 10.1021/acsami.0c04188) (abstract)
Nanocrystalline gold with small size: inverse Hall-Petch between mixed regime and super-soft regime, JL Liu and XF Fan and WT Zheng and DJ Singh and YF Shi, PHILOSOPHICAL MAGAZINE, 100, 2335-2351 (2020). (DOI: 10.1080/14786435.2020.1765039) (abstract)
Molecular Dynamics Investigation of Liquid and Vapor Interactions Near an Evaporating Interface: A Theoretical Genetics Perspective, K Montazeri and S Hao and MJA Qomi and Y Won, ADVANCED THEORY AND SIMULATIONS, 3, 2000017 (2020). (DOI: 10.1002/adts.202000017) (abstract)
Threading-Induced Dynamical Transition in Tadpole-Shaped Polymers, A Rosa and J Smrek and MS Turner and D Michieletto, ACS MACRO LETTERS, 9, 743-748 (2020). (DOI: 10.1021/acsmacrolett.0c00197) (abstract)
Molecular Dynamics Study of Bubble Nucleation on a Substrate with Nonuniform Wettability, YJ Chen and BN Chen and B Yu and WQ Tao and Y Zou, LANGMUIR, 36, 5336-5348 (2020). (DOI: 10.1021/acs.langmuir.0c00747) (abstract)
Intuitive Model of Surface Modification Induced by Cluster Ion Beams, D Maciazek and M Kanski and Z Postawa, ANALYTICAL CHEMISTRY, 92, 7349-7353 (2020). (DOI: 10.1021/acs.analchem.0c01219) (abstract)
Molecular Model Construction and Evaluation of Jincheng Anthracite, GC Yan and G Ren and LJ Bai and JP Feng and ZQ Zhang, ACS OMEGA, 5, 10663-10670 (2020). (DOI: 10.1021/acsomega.9b03894) (abstract)
Shear Bands in Monolithic Metallic Glasses: Experiment, Theory, and Modeling, R Hubek and S Hilke and FA Davani and M Golkia and GP Shrivastav and SV Divinski and H Rosner and J Horbach and G Wilde, FRONTIERS IN MATERIALS, 7, 144 (2020). (DOI: 10.3389/fmats.2020.00144) (abstract)
Nonlinear compositional and morphological evolution of ion irradiated GaSb prior to nanostructure formation, MA Lively and B Holybee and M Toriyama and S Facsko and JP Allain, SCIENTIFIC REPORTS, 10, 8253 (2020). (DOI: 10.1038/s41598-020-64971-9) (abstract)
A helical assembly of human ESCRT-I scaffolds reverse-topology membrane scission, TG Flower and Y Takahashi and A Hudait and K Rose and N Tjahjono and AJ Pak and AL Yokom and XW Liang and HG Wang and F Bouamr and GA Voth and JH Hurley, NATURE STRUCTURAL & MOLECULAR BIOLOGY, 27, 570-+ (2020). (DOI: 10.1038/s41594-020-0426-4) (abstract)
Porous effects on heat transfer and ions distribution in YSZ using molecular dynamics simulation, XZ Wang and S Pilla and JW Che and QY Chen, CHEMICAL PHYSICS LETTERS, 747, 137339 (2020). (DOI: 10.1016/j.cplett.2020.137339) (abstract)
Theoretical insight into tar carbonization mechanism, WC Li and BR Wang and T Lu and R Guo and GY Li and JP Wang, CHEMICAL PHYSICS LETTERS, 747, 137373 (2020). (DOI: 10.1016/j.cplett.2020.137373) (abstract)
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Effects of alloy elements on adsorption of fibrinogen on biodegradable magnesium alloys surfaces: The MD simulations and experimental studies, HY Wang and Z Fang and Y Zhao and SC Yao and JA Li and JF Wang and SJ Zhu and CY Niu and Y Jia and SK Guan, APPLIED SURFACE SCIENCE, 512, 145725 (2020). (DOI: 10.1016/j.apsusc.2020.145725) (abstract)
New insights into the structure of sodium silicate glasses by force- enhanced atomic refinement, Q Zhou and T Du and LJ Guo and MM Smedskjaer and M Bauchy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 536, 120006 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120006) (abstract)
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The effect of individual elements of alkali aluminosilicate glass on scratch characteristics: A molecular dynamics study, YN Ahn and JT Harris, JOURNAL OF NON-CRYSTALLINE SOLIDS, 536, 119840 (2020). (DOI: 10.1016/j.jnoncrysol.2019.119840) (abstract)
Atomic-level structural identification for prediction of localized shear deformation in metallic glasses, RH Shi and P Xiao and R Yang and YL Bai, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 191, 363-369 (2020). (DOI: 10.1016/j.ijsolstr.2020.01.012) (abstract)
Impact of hydrogen microalloying on the mechanical behavior of Zr- bearing metallic glasses: A molecular dynamics study, BB Wang and LS Luo and FY Dong and L Wang and HY Wang and FX Wang and L Luo and BX Su and YQ Su and JJ Guo and HZ Fu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 45, 198-206 (2020). (DOI: 10.1016/j.jmst.2019.11.027) (abstract)
Chemical short range order strengthening in a model FCC high entropy alloy, E Antillon and C Woodward and SI Rao and B Akdim and TA Parthasarathy, ACTA MATERIALIA, 190, 29-42 (2020). (DOI: 10.1016/j.actamat.2020.02.041) (abstract)
An atomistic study of damage and localized anisotropic mechanical property evolution in thermoset polymers, JJ Schichtel and A Chattopadhyay, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 174, 105507 (2020). (DOI: 10.1016/j.ijmecsci.2020.105507) (abstract)
Rectification in Nonequilibrium Parity Violating Metamaterials, ZH Liao and WTM Irvine and S Vaikuntanathan, PHYSICAL REVIEW X, 10, 021036 (2020). (DOI: 10.1103/PhysRevX.10.021036) (abstract)
Novel phonon resonator based on surface screw thread for suppressing thermal transport of Si nanowires, HG Zhang and B Sun and S Hu and HY Wang and YJ Cheng and SY Xiong and S Volz and YX Ni, PHYSICAL REVIEW B, 101, 205418 (2020). (DOI: 10.1103/PhysRevB.101.205418) (abstract)
Hydrodynamic slip can align thin nanoplatelets in shear flow, C Kamal and S Gravelle and L Botto, NATURE COMMUNICATIONS, 11, 2425 (2020). (DOI: 10.1038/s41467-020-15939-w) (abstract)
Studying the orifice jamming of a polydispersed particle system via coupled CFD-DEM simulations, SL Xu and HL Sun and YQ Cai and XY Geng, POWDER TECHNOLOGY, 368, 308-322 (2020). (DOI: 10.1016/j.powtec.2020.01.003) (abstract)
Multi-component colloidal gels: interplay between structure and mechanical properties, C Ferreiro-Cordova and E Del Gado and G Foffi and M Bouzid, SOFT MATTER, 16, 4414-4421 (2020). (DOI: 10.1039/c9sm02410g) (abstract)
Magnesium-rich nanoprecipitates in calcite: atomistic mechanisms responsible for toughening in Ophiocoma wendtii, A Broad and IJ Ford and DM Duffy and R Darkins, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 10056-10062 (2020). (DOI: 10.1039/d0cp00887g) (abstract)
Molecular Dynamics Insight into the Evolution of Al Nanoparticles in the Thermal Decomposition of Energetic Materials, WZ Hao and G Li and LL Niu and RJ Gou and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 10783-10792 (2020). (DOI: 10.1021/acs.jpcc.0c02337) (abstract)
The inhibition of concentrated active baths, C Wang and HY Jiang, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0005313) (abstract)
The non-classical kinetics and the mutual information of polymer loop formation, YR Lee and S Kwon and BJ Sung, JOURNAL OF CHEMICAL PHYSICS, 152, 184905 (2020). (DOI: 10.1063/5.0005453) (abstract)
Enabling Efficient and Accurate Computational Studies of MOF Reactivity via QM/MM and QM/QM Methods, K Cui and JR Schmidt, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 10550-10560 (2020). (DOI: 10.1021/acs.jpcc.0c01220) (abstract)
The joint effect of surface polarity and concentration on the structure and dynamics of acetonitrile solution: a molecular dynamics simulation study, YP Wang and KZ Ren and SL Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 10322-10334 (2020). (DOI: 10.1039/d0cp00819b) (abstract)
Different-shaped micro-objects driven by active particle aggregations, C Wang and HY Jiang, SOFT MATTER, 16, 4422-4430 (2020). (DOI: 10.1039/d0sm00160k) (abstract)
Exploring the structure-property relationship of three-dimensional hexagonal boron nitride aerogels with gyroid surfaces, Y Chen and HS Qin and JZ Song and ZM Liu and YL Liu and QX Pei, NANOSCALE, 12, 10180-10188 (2020). (DOI: 10.1039/d0nr01055c) (abstract)
Complex three-dimensional graphene structures driven by surface functionalization, DT Ho and VH Ho and V Babar and SY Kim and U Schwingenschlogl, NANOSCALE, 12, 10172-10179 (2020). (DOI: 10.1039/d0nr01733g) (abstract)
Oxidation of graphene with variable defects: alternately symmetrical escape and self-restructuring of carbon rings, PR Zheng and XF Zhang and YR Duan and M Yan and R Chapman and YY Jiang and H Li, NANOSCALE, 12, 10140-10148 (2020). (DOI: 10.1039/c9nr10613h) (abstract)
Mesoscale computational protocols for the design of highly cooperative bivalent macromolecules, S Saurabh and F Piazza, SCIENTIFIC REPORTS, 10, 7992 (2020). (DOI: 10.1038/s41598-020-64646-5) (abstract)
Mechanical properties of CNT-reinforced Ni3Al composites: the role of chirality, temperature, and volume fraction, ZW Wang and F Yang and J Shang and N Wei and LZ Kou and C Li, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 205301 (2020). (DOI: 10.1088/1361-648X/ab6b8d) (abstract)
Atomic picture of crack propagation in Li2O-2SiO(2) glass-ceramics revealed by molecular dynamics simulations, BH Deng and JT Harris and J Luo, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 4304-4312 (2020). (DOI: 10.1111/jace.17183) (abstract)
Effects of void shape and orientation on the elastoplastic properties of spheroidally voided single-crystal and nanotwinned copper, B Li and CW Mi, PHILOSOPHICAL MAGAZINE, 100, 2291-2319 (2020). (DOI: 10.1080/14786435.2020.1764655) (abstract)
Separation of 1-Butene and 2-Butene Isomers via Nanoporous Graphene: A Molecular Simulation Study, YX Xu and HJ Zhu and M Wang and JB Xu and C Yang, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 59, 9215-9222 (2020). (DOI: 10.1021/acs.iecr.0c00362) (abstract)
Elastic Properties of Plasma-Exposed Tungsten Predicted by Molecular- Dynamics Simulations, A Weerasinghe and BD Wirth and D Maroudas, ACS APPLIED MATERIALS & INTERFACES, 12, 22287-22297 (2020). (DOI: 10.1021/acsami.0c01381) (abstract)
Efficiency of Electropumping in Nanochannels, D Ostler and SK Kannam and F Frascoli and PJ Daivis and BD Todd, NANO LETTERS, 20, 3396-3402 (2020). (DOI: 10.1021/acs.nanolett.0c00308) (abstract)
Collective behaviour of a glass-forming film of pure aluminium, DI Fleita and GE Norman and VV Pisarev, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 214009 (2020). (DOI: 10.1088/1361-648X/ab7133) (abstract)
Steady state dynamic dependence between local mobility and non-affine fluctuations in two-dimensional aggregates, T Das and MM Bandi, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 214004 (2020). (DOI: 10.1088/1361-648X/ab6e94) (abstract)
Ab initio molecular dynamics and high-dimensional neural network potential study of VZrNbHfTa melt, IA Balyakin and AA Yuryev and BR Gelchinski and AA Rempel, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 214006 (2020). (DOI: 10.1088/1361-648X/ab6f87) (abstract)
Interaction potentials for modelling GaN precipitation and solid state polymorphism, T Wonglakhon and D Zahn, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 205401 (2020). (DOI: 10.1088/1361-648X/ab6cbe) (abstract)
Gauge Fixing for Heat-Transport Simulations, A Marcolongo and L Ercole and S Baroni, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 3352-3362 (2020). (DOI: 10.1021/acs.jctc.9b01174) (abstract)
Lithium Ion Conduction in Cathode Coating Materials from On-the Fly Machine Learning, CH Wang and K Aoyagi and P Wisesa and T Mueller, CHEMISTRY OF MATERIALS, 32, 3741-3752 (2020). (DOI: 10.1021/acs.chemmater.9b04663) (abstract)
Nonequilibrium Strategy for Fast Target Search on the Genome, F Cagnetta and D Michieletto and D Marenduzzo, PHYSICAL REVIEW LETTERS, 124, 198101 (2020). (DOI: 10.1103/PhysRevLett.124.198101) (abstract)
Multilayer Structures of Graphene and Pt Nanoparticles: A Multiscale Computational Study, S Nasiri and C Greff and K Wang and MJ Yang and QQ Li and P Moretti and M Zaiser, ADVANCED ENGINEERING MATERIALS, 22, 2000207 (2020). (DOI: 10.1002/adem.202000207) (abstract)
Coalescence of martensite under uniaxial tension of iron crystallites by atomistic simulations, XQ Ou and J Sietsma and MJ Santofimia, MATERIALS SCIENCE AND TECHNOLOGY, 36, 1191-1199 (2020). (DOI: 10.1080/02670836.2020.1762301) (abstract)
Dispersion of Nafion lonomer Aggregates in 1-Propanol/Water Solutions: Effects of lonomer Concentration, Alcohol Content, and Salt Addition, T Mabuchi and SF Huang and T Tokumasu, MACROMOLECULES, 53, 3273-3283 (2020). (DOI: 10.1021/acs.macromol.9b02725) (abstract)
Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids, C Scherer and R Scheid and D Andrienko and T Bereau, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 3194-3204 (2020). (DOI: 10.1021/acs.jctc.9b01256) (abstract)
Surface Coating Structure and Its Interaction with Cytochrome c in EG(6)-Coated Nanoparticles Varies with Surface Curvature, CA Daly and C Allen and N Rozanov and G Chong and ES Melby and TR Kuech and SE Lohse and CJ Murphy and JA Pedersen and R Hernandez, LANGMUIR, 36, 5030-5039 (2020). (DOI: 10.1021/acs.langmuir.0c00681) (abstract)
Dynamics of Neutral and Charged Nanodiamonds in Aqueous Media Confined between Gold Surfaces under Normal and Shear Loading, LL Su and J Krim and DW Brenner, ACS OMEGA, 5, 10349-10358 (2020). (DOI: 10.1021/acsomega.0c00073) (abstract)
Motion Characteristics of < c plus a > Edge Dislocation on the Second- Order Pyramidal Plane in Magnesium Simulated by Molecular Dynamics, ML Li and SY Li, ACTA METALLURGICA SINICA, 56, 795-800 (2020). (DOI: 10.11900/0412.1961.2019.00305) (abstract)
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Coarse-Grained Simulations of the Impact of Chain Length and Stiffness on the Formation and Aggregation of Polyelectrolyte Complexes, CE Gallops and JD Ziebarth and YM Wang, MACROMOLECULAR THEORY AND SIMULATIONS, 29, 2000015 (2020). (DOI: 10.1002/mats.202000015) (abstract)
Coordinate transformation methodology for simulating quasistatic elastoplastic solids, NM Boffi and CH Rycroft, PHYSICAL REVIEW E, 101, 053304 (2020). (DOI: 10.1103/PhysRevE.101.053304) (abstract)
Glass transition temperature of a polymer thin film: Statistical and fitting uncertainties, D McKechnie and J Cree and D Wadkin-Snaith and K Johnston, POLYMER, 195, 122433 (2020). (DOI: 10.1016/j.polymer.2020.122433) (abstract)
Molecular dynamics simulations of nucleation details in stretched polyethylene, ZF Liu and ZP Zhou and YQ Ming and SH Zhang and TF Hao and YJ Nie, POLYMER, 195, 122442 (2020). (DOI: 10.1016/j.polymer.2020.122442) (abstract)
An atomistically-informed multiplicative hyper-elasto-plasticity-damage model for high-pressure induced densification of silica glass, WT Xu and Y Jiao and J Fish, COMPUTATIONAL MECHANICS, 66, 155-187 (2020). (DOI: 10.1007/s00466-020-01846-w) (abstract)
Enhanced mechanical properties of 4H-SiC by epitaxial carbon films obtained from bilayer graphene, KX Lin and DS Li and SL Song and ZG Ye and WG Jiang and QH Qin, NANOTECHNOLOGY, 31, 195702 (2020). (DOI: 10.1088/1361-6528/ab6d9e) (abstract)
Mean force kinetic theory applied to self-diffusion in supercritical Lennard-Jones fluids, B Scheiner and SD Baalrud, JOURNAL OF CHEMICAL PHYSICS, 152, 174102 (2020). (DOI: 10.1063/5.0005435) (abstract)
Surface-topology-controlled mechanical characteristics of triply periodic carbon Schwarzite foams, H Gong and JJ Liu and K Xu and JY Wu and Y Li, SOFT MATTER, 16, 4324-4338 (2020). (DOI: 10.1039/d0sm00136h) (abstract)
Systematic approach for wettability prediction using molecular dynamics simulations, A Jarray and H Wijshoff and JA Luiken and WK den Otter, SOFT MATTER, 16, 4299-4310 (2020). (DOI: 10.1039/d0sm00197j) (abstract)
Geometry underlies the mechanical stiffening and softening of an indented floating film, MM Ripp and V Demery and T Zhang and JD Paulsen, SOFT MATTER, 16, 4121-4130 (2020). (DOI: 10.1039/d0sm00250j) (abstract)
Boosting the hole transport of conductive polymers by regulating the ion ratio in ionic liquid additives, WL Ding and ZZ Sun and XL Peng and CL Wang and YQ Zhang and HY He and SJ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 9796-9807 (2020). (DOI: 10.1039/d0cp01164a) (abstract)
Tunable interaction potentials and morphology of polymer-nanoparticle blends, M Pasquini and G Raos, JOURNAL OF CHEMICAL PHYSICS, 152, 174902 (2020). (DOI: 10.1063/5.0004437) (abstract)
Path integral molecular dynamics for fermions: Alleviating the sign problem with the Bogoliubov inequality, B Hirshberg and M Invernizzi and M Parrinello, JOURNAL OF CHEMICAL PHYSICS, 152, 171102 (2020). (DOI: 10.1063/5.0008720) (abstract)
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Electrocaloric effects in monolayer germanium sulfide: A study by molecular dynamics simulations and thermodynamic analyses, J Zhang, JOURNAL OF APPLIED PHYSICS, 127 (2020). (DOI: 10.1063/1.5139007) (abstract)
Molecular dynamics investigation on the nano-mechanical behaviour of C-60 fullerene and its crystallized structure, KJ Seo and DE Kim, NANOSCALE, 12, 9849-9858 (2020). (DOI: 10.1039/d0nr00584c) (abstract)
Transpiration Mechanism in Confined Nanopores, A Zou and M Gupta and SC Maroo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 3637-3641 (2020). (DOI: 10.1021/acs.jpclett.0c00798) (abstract)
Understanding the Stability of Hollow Nanoparticles with Polycrystalline Shells, FJ Valencia and M Ramirez and A Varas and J Rogan, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 10143-10149 (2020). (DOI: 10.1021/acs.jpcc.0c00258) (abstract)
Multiscale Modeling to Predict the Hydrophobicity of an Experimentally Designed Coating, S Chen and JHR Yune and ZQ Zhang and ZG Liu and N Sridhar and LYL Wu and SY Chng and J Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 9866-9875 (2020). (DOI: 10.1021/acs.jpcc.9b11884) (abstract)
Substituent Effects on the Thermal Decomposition of Phosphate Esters on Ferrous Surfaces, JP Ewen and CA Latorre and C Gattinoni and A Khajeh and JD Moore and JE Remias and A Martini and D Dini, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 9852-9865 (2020). (DOI: 10.1021/acs.jpcc.9b11787) (abstract)
Homogeneous Ice Nucleation Under Shear, S Luo and J Wang and ZG Li, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 3701-3708 (2020). (DOI: 10.1021/acs.jpcb.9b11209) (abstract)
Electronic, dielectric, and optical properties of two-dimensional and bulk ice: A multiscale simulation study, S Ghasemi and M Alihosseini and F Peymanirad and H Jalali and SA Ketabi and F Khoeini and M Neek- Amal, PHYSICAL REVIEW B, 101, 184202 (2020). (DOI: 10.1103/PhysRevB.101.184202) (abstract)
Possible role of grain-boundary and dislocation structure for the magnetic-flux trapping behavior of niobium: A first-principles study, P Garg and C Muhich and LD Cooley and TR Bieler and KN Solanki, PHYSICAL REVIEW B, 101, 184102 (2020). (DOI: 10.1103/PhysRevB.101.184102) (abstract)
Laser-induced depletion of ultrathin PFPE lubricants using a quantitative coarse-grained model, B Li and AQ Lei and QB Chen and CH Wong, JOURNAL OF MOLECULAR MODELING, 26 (2020). (DOI: 10.1007/s00894-020-04373-w) (abstract)
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Correlation for self-diffusion coefficients of H-2, CH4, CO, O-2 and CO2 in supercritical water from molecular dynamics simulation, X Zhao and H Jin, APPLIED THERMAL ENGINEERING, 171, 114941 (2020). (DOI: 10.1016/j.applthermaleng.2020.114941) (abstract)
Heat transport in carbon nanotubes: Length dependence of phononic conductivity from the Boltzmann transport equation and molecular dynamics, D Bruns and A Nojeh and AS Phani and J Rottler, PHYSICAL REVIEW B, 101, 195408 (2020). (DOI: 10.1103/PhysRevB.101.195408) (abstract)
Chromatin and Cytoskeletal Tethering Determine Nuclear Morphology in Progerin-Expressing Cells, MC Lionetti and S Bonfanti and MR Fumagalli and Z Budrikis and F Font-Clos and G Costantini and O Chepizhko and S Zapperi and CAM La Porta, BIOPHYSICAL JOURNAL, 118, 2319-2332 (2020). (DOI: 10.1016/j.bpj.2020.04.001) (abstract)
Predicting synthesizable multi-functional edge reconstructions in two- dimensional transition metal dichalcogenides, GX Hu and V Fung and XH Sang and RR Unocic and P Ganesh, NPJ COMPUTATIONAL MATERIALS, 6, 44 (2020). (DOI: 10.1038/s41524-020-0327-4) (abstract)
Post-processing and visualization of large-scale DEM simulation data with the open-source VELaSSCo platform, JP Morrissey and P Totoo and KJ Hanley and SA Papanicolopulos and JY Ooi and IC Gonzalez and B Raffin and S Mostajabodaveh and T Gierlinger, SIMULATION-TRANSACTIONS OF THE SOCIETY FOR MODELING AND SIMULATION INTERNATIONAL, 96, 567-581 (2020). (DOI: 10.1177/0037549720906465) (abstract)
Reverse osmotic characteristics and mechanism of hydrogenated porous graphene, ZQ Zhang and FS Yu and Z Liu and FJ Zhang and GG Cheng, ACTA PHYSICA SINICA, 69, 098201 (2020). (DOI: 10.7498/aps.69.20191761) (abstract)
Oscillatory instabilities in three-dimensional frictional granular matter, S Bonfanti and J Chattoraj and R Guerra and I Procaccia and S Zapperi, PHYSICAL REVIEW E, 101, 052902 (2020). (DOI: 10.1103/PhysRevE.101.052902) (abstract)
Mechanism of collective interstitial ordering in Fe-C alloys, X Zhang and HC Wang and T Hickel and J Rogal and YJ Li and J Neugebauer, NATURE MATERIALS, 19, 849-+ (2020). (DOI: 10.1038/s41563-020-0677-9) (abstract)
A Multiscale Model to Predict Neuronal Cell Deformation with Varying Extracellular Matrix Stiffness and Topography, M Yasodharababu and AK Nair, CELLULAR AND MOLECULAR BIOENGINEERING (2020). (DOI: 10.1007/s12195-020-00615-2) (abstract)
Ion Dynamics of Water-in-Salt Electrolyte with Organic Solvents in Nanoporous Supercapacitor Electrodes, CW Li and Z Bo and HC Yang and JY Yang and J Kong and SH Wu and JH Yan and KF Cen and K Ostrikov, CHEMELECTROCHEM, 7, 2048-2054 (2020). (DOI: 10.1002/celc.202000101) (abstract)
Highly Stretchable Polymers: Mechanical Properties Improvement by Balancing Intra- and Intermolecular Interactions, O Galant and S Bae and MN Silberstein and CE Diesendruck, ADVANCED FUNCTIONAL MATERIALS, 30, 1901806 (2020). (DOI: 10.1002/adfm.201901806) (abstract)
Understanding the effect of functionalization in CNT-epoxy nanocomposite from molecular level, W Jian and D Lau, COMPOSITES SCIENCE AND TECHNOLOGY, 191, 108076 (2020). (DOI: 10.1016/j.compscitech.2020.108076) (abstract)
Calculation of liquidus curve in phase diagram LiCl-KCl by molecular dynamics simulation, MA Kobelev and AS Tatarinov and DO Zakiryanov and NK Tkachev, PHASE TRANSITIONS, 93, 504-508 (2020). (DOI: 10.1080/01411594.2020.1758318) (abstract)
Insights into recovery of multi-component shale gas by CO2 injection: A molecular perspective, J Zhou and ZH Jin and KH Luo, FUEL, 267, 117247 (2020). (DOI: 10.1016/j.fuel.2020.117247) (abstract)
Molecular dynamics simulation of nanoindentation on amorphous/amorphous nanolaminates, DP Hua and WT Ye and Q Jia and Q Zhou and QS Xia and JQ Shi and YY Deng and HF Wang, APPLIED SURFACE SCIENCE, 511, 145545 (2020). (DOI: 10.1016/j.apsusc.2020.145545) (abstract)
Oil displacement by supercritical CO2 in a water cut dead-end pore: Molecular dynamics simulation, YL Luan and B Liu and P Hao and KY Zhan and JL Liu, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 188, 106899 (2020). (DOI: 10.1016/j.petrol.2019.106899) (abstract)
Molecular reaction dynamics simulation of thermal decomposition for aluminiferous RDX composites, Y Zhao and FQ Zhao and SY Xu and XH Ju, COMPUTATIONAL MATERIALS SCIENCE, 177, 109556 (2020). (DOI: 10.1016/j.commatsci.2020.109556) (abstract)
Layer thickness effects on the strengthening and toughening mechanisms in metallic glass-graphene nanolaminates, ZC Xie and WR Jian and ZH Wang and XQ Zhang and XH Yao, COMPUTATIONAL MATERIALS SCIENCE, 177, 109536 (2020). (DOI: 10.1016/j.commatsci.2020.109536) (abstract)
An atomistic view of heat propagation from graphene to polyether ether ketone (PEEK), T Tsafack and SF Bartolucci and JA Maurer, COMPUTATIONAL MATERIALS SCIENCE, 177, 109590 (2020). (DOI: 10.1016/j.commatsci.2020.109590) (abstract)
A comparative analysis of the phonon properties in UO2 using the Boltzmann transport equation coupled with DFT plus U and empirical potentials, E Torres and I CheikNjifon and TP Kaloni and J Pencer, COMPUTATIONAL MATERIALS SCIENCE, 177, 109594 (2020). (DOI: 10.1016/j.commatsci.2020.109594) (abstract)
Shock waves in graphene and boron nitride, IA Shepelev and AP Chetverikov and SV Dmitriev and EA Korznikova, COMPUTATIONAL MATERIALS SCIENCE, 177, 109549 (2020). (DOI: 10.1016/j.commatsci.2020.109549) (abstract)
Molecular dynamics simulations of radiation damage generation and dislocation loop evolution in Ni and binary Ni-based alloys, C Shan and L Lang and TF Yang and YP Lin and F Gao and HQ Deng and WY Hu, COMPUTATIONAL MATERIALS SCIENCE, 177, 109555 (2020). (DOI: 10.1016/j.commatsci.2020.109555) (abstract)
Tensile strength and failure mechanism of hcp zirconium nanowires: Effect of diameter, temperature and strain rate, V Guder and S Sengul, COMPUTATIONAL MATERIALS SCIENCE, 177, 109551 (2020). (DOI: 10.1016/j.commatsci.2020.109551) (abstract)
Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics, S Fukuhara and KM Bal and EC Neyts and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 177, 109581 (2020). (DOI: 10.1016/j.commatsci.2020.109581) (abstract)
Structural characteristics, diffusion mechanism and mechanical behaviour of cathode catalyst layer, C Feng and Y Li and K Song and PF He, COMPUTATIONAL MATERIALS SCIENCE, 177, 109572 (2020). (DOI: 10.1016/j.commatsci.2020.109572) (abstract)
Interface dominated deformation mechanisms in two-phase fcc/B2 nanostructures: Nishiyama-Wasserman vs. Kurdjumov-Sachs interfaces, D Choudhuri and A CampBell, COMPUTATIONAL MATERIALS SCIENCE, 177, 109577 (2020). (DOI: 10.1016/j.commatsci.2020.109577) (abstract)
The effect of rhenium on the diffusion of small interstitial clusters in tungsten, N Castin and P Dwivedi and L Messina and A Bakaev and D Terentyev and G Bonny, COMPUTATIONAL MATERIALS SCIENCE, 177, 109580 (2020). (DOI: 10.1016/j.commatsci.2020.109580) (abstract)
Friction properties of carbon nanoparticles (nanodiamond and nanoscroll) confined between DLC and a-SiO2 surfaces, WL Zhao and FL Duan, TRIBOLOGY INTERNATIONAL, 145, 106153 (2020). (DOI: 10.1016/j.triboint.2019.106153) (abstract)
Atomistic study of < 1 (2)over-bar 1 0 >-oriented interfacial crack behaviors in Mg bicrystal, Q Zu and HX Gong and S Liu and SQ Liu, MATERIALS LETTERS, 266, 127493 (2020). (DOI: 10.1016/j.matlet.2020.127493) (abstract)
Elucidating the guest disorder in structure II argon hydrate - A neutron diffraction isotopic substitution study, PHBB Carvalho and A Mace and O Andersson and CA Tulk and J Molaison and U Haussermann, JOURNAL OF SOLID STATE CHEMISTRY, 285, 121220 (2020). (DOI: 10.1016/j.jssc.2020.121220) (abstract)
Molecular dynamics simulations of the mechanical properties of two new types of graphyne nanotubes: alpha-graphyne and alpha 2-graphyne nanotubes, H Pourmirzaagha and AY Sendi and S Rouhi, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 119, 114044 (2020). (DOI: 10.1016/j.physe.2020.114044) (abstract)
Melting of two-dimensional perfect crystalline and polycrystalline germanene, NH Giang and VV Hoang and TTT Hanh, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 119, 114021 (2020). (DOI: 10.1016/j.physe.2020.114021) (abstract)
Molecular dynamics investigation of the mechanical properties of two different graphyne allotropes: alpha-graphyne and alpha(2)-graphyne, SN Jafari and Y Hakimi and S Rouhi, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 119, 114022 (2020). (DOI: 10.1016/j.physe.2020.114022) (abstract)
Evaporation of R32/R152a mixtures on the Pt surface: A molecular dynamics study, SY Cai and QB Li and C Liu and YJ Zhou, INTERNATIONAL JOURNAL OF REFRIGERATION, 113, 156-163 (2020). (DOI: 10.1016/j.ijrefrig.2020.02.007) (abstract)
Orientation measurements of clay minerals by polarized attenuated total reflection infrared spectroscopy, B Gregoire and B Dazas and F Hubert and E Tertre and E Ferrage and L Grasset and S Petit, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 567, 274-284 (2020). (DOI: 10.1016/j.jcis.2020.02.021) (abstract)
Electric double-layer of emimDCA ionic liquid at heterogeneous interface of TiO2/C composite: From simulation to experiment, JB Zhu and LH Lu and LL Shi and ZY Dai and W Zhuang and ZS Weng, ELECTROCHIMICA ACTA, 341, 135981 (2020). (DOI: 10.1016/j.electacta.2020.135981) (abstract)
Investigating the potentialities of Ni3Al alloy formation on Ni substrates: Molecular dynamics simulation, H El Azrak and A Hassani and K Sbiaai and A Hasnaoui, JOURNAL OF CRYSTAL GROWTH, 537, 125607 (2020). (DOI: 10.1016/j.jcrysgro.2020.125607) (abstract)
Size-dependent formation and thermal stability of high-order twins in hierarchical nanotwinned metals, LG Sun and DF Li and LL Zhu and HH Ruan and J Lu, INTERNATIONAL JOURNAL OF PLASTICITY, 128, 102685 (2020). (DOI: 10.1016/j.ijplas.2020.102685) (abstract)
Prediction of the shear strength of aluminum with 0 phase inclusions based on precipitate statistics, dislocation and molecular dynamics, VS Krasnikov and AE Mayer and VV Pogorelko, INTERNATIONAL JOURNAL OF PLASTICITY, 128, 102672 (2020). (DOI: 10.1016/j.ijplas.2020.102672) (abstract)
Quantifying the dynamics of dislocation kinks in iron and tungsten through atomistic simulations, R Ji and T Phan and H Chen and LM Xiong, INTERNATIONAL JOURNAL OF PLASTICITY, 128, 102675 (2020). (DOI: 10.1016/j.ijplas.2020.102675) (abstract)
Shock wave compression behavior and dislocation density evolution in Al microstructures at the atomic scales and the mesoscales, G Agarwal and RR Valisetty and AM Dongare, INTERNATIONAL JOURNAL OF PLASTICITY, 128, 102678 (2020). (DOI: 10.1016/j.ijplas.2020.102678) (abstract)
A modified model for estimating excess adsorption of methane in moist nanoporous silica, DB Wang and L Wang and L Zhang and CH Cai and N Li and ML Yang, CHEMICAL PHYSICS, 533, 110740 (2020). (DOI: 10.1016/j.chemphys.2020.110740) (abstract)
Nonlinear fracture of two-dimensional transition metal carbides (MXenes), CJ Wei and CL Wu, ENGINEERING FRACTURE MECHANICS, 230, 106978 (2020). (DOI: 10.1016/j.engfracmech.2020.106978) (abstract)
A consistent parallel isotropic unstructured mesh generation method based on multi-phase SPH, Z Ji and L Fu and XY Hu and N Adams, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 363, 112881 (2020). (DOI: 10.1016/j.cma.2020.112881) (abstract)
Calculation of the thermal conductivity of human serum albumin (HSA) with equilibrium/non-equilibrium molecular dynamics approaches, AZ Ashkezari and NA Jolfaei and NA Jolfaei and M Hekmatifar and D Toghraie and R Sabetvand and S Rostami, COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE, 188, 105256 (2020). (DOI: 10.1016/j.cmpb.2019.105256) (abstract)
Thermal conductivity of graphene polymorphs and compounds: From C3N to graphdiyne lattices, SM Hatam-Lee and A Rajabpour and S Volz, CARBON, 161, 816-826 (2020). (DOI: 10.1016/j.carbon.2020.02.007) (abstract)
Single layer diamond - A new ultrathin 2D carbon nanostructure for mechanical resonator, ZQ Zheng and HF Zhan and YH Nie and X Xu and DC Qi and YT Gu, CARBON, 161, 809-815 (2020). (DOI: 10.1016/j.carbon.2020.02.017) (abstract)
Thermal conductivity reduction in carbon nanotube by fullerene encapsulation: A molecular dynamics study, HK Dong and ZY Fan and P Qian and T Ala-Nissila and YJ Su, CARBON, 161, 800-808 (2020). (DOI: 10.1016/j.carbon.2020.01.114) (abstract)
Carbon nanotube-geopolymer nanocomposites: A molecular dynamics study of the influence of interfacial chemical bonding upon the structural and mechanical properties, MF Kai and LW Zhang and KM Liew, CARBON, 161, 772-783 (2020). (DOI: 10.1016/j.carbon.2020.02.014) (abstract)
The transition from an inverse pseudo Hall-Petch to a pseudo Hall-Petch behavior in nanocrystalline graphene, J Han, CARBON, 161, 542-549 (2020). (DOI: 10.1016/j.carbon.2020.01.107) (abstract)
Fast atom effect on helium gas/graphite interfacial energy transfer, L Zhang and ZR Song and BX Zhao and E Villarreal and H Ban, CARBON, 161, 206-218 (2020). (DOI: 10.1016/j.carbon.2020.01.058) (abstract)
Graphene-boundary strengthening mechanism in Cu/graphene nanocomposites: A molecular dynamics simulation, S Zhang and P Huang and F Wang, MATERIALS & DESIGN, 190, 108555 (2020). (DOI: 10.1016/j.matdes.2020.108555) (abstract)
SAMPL6 host-guest binding affinities and binding poses from spherical- coordinates-biased simulations, ZX Sun and QL He and X Li and ZD Zhu, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 34, 589-600 (2020). (DOI: 10.1007/s10822-020-00294-1) (abstract)
Mirrored continuum and molecular scale simulations of deflagration in a nano-slab of HMX, K Lee and K Joshi and S Chaudhuri and DS Stewart, COMBUSTION AND FLAME, 215, 352-363 (2020). (DOI: 10.1016/j.combustflame.2020.01.043) (abstract)
Molecular simulations of oil adsorption and transport behavior in inorganic shale, HG Sui and FY Zhang and ZQ Wang and DS Wang and YD Wang, JOURNAL OF MOLECULAR LIQUIDS, 305, 112745 (2020). (DOI: 10.1016/j.molliq.2020.112745) (abstract)
Study on the effect of foreign particle on bubble nucleation by using molecular dynamics simulation, YJ Chen and B Yu and Y Zou and BN Chen and WQ Tao, JOURNAL OF MOLECULAR LIQUIDS, 305, 112876 (2020). (DOI: 10.1016/j.molliq.2020.112876) (abstract)
The local slip length and flow fields over nanostructured superhydrophobic surfaces, LY Bao and NV Priezjev and HB Hu, INTERNATIONAL JOURNAL OF MULTIPHASE FLOW, 126, 103258 (2020). (DOI: 10.1016/j.ijmultiphaseflow.2020.103258) (abstract)
Atomic-level insights into nano-salt droplets wetting on the MgO surface using molecular dynamics simulations, X Li and C Zhang and JS Wang and HB Huang and S Wang, CORROSION SCIENCE, 167, 108549 (2020). (DOI: 10.1016/j.corsci.2020.108549) (abstract)
Relating the strength of graphene/metal composites to the graphene orientation and position, F Shuang and KE Aifantis, SCRIPTA MATERIALIA, 181, 70-75 (2020). (DOI: 10.1016/j.scriptamat.2020.02.014) (abstract)
Atomic-scale properties of jogs along 1/2 < 110 >{(1)over-bar10} edge dislocations in MgO, JH Zhai and P Hirel and P Carrez, SCRIPTA MATERIALIA, 181, 66-69 (2020). (DOI: 10.1016/j.scriptamat.2020.02.013) (abstract)
Revealing a hidden dynamic signature of the non-Arrhenius crossover in metallic glass-forming liquids, NN Ren and LN Hu and LJ Wang and PF Guan, SCRIPTA MATERIALIA, 181, 43-47 (2020). (DOI: 10.1016/j.scriptamat.2020.02.012) (abstract)
Local Structure and Magnetism of Fe2O3 Maghemite Nanocrystals: The Role of Crystal Dimension, M Coduri and P Masala and L Del Bianco and F Spizzo and D Ceresoli and C Castellano and S Cappelli and C Oliva and S Checchia and M Allieta and DV Szabo and S Schlabach and M Hagelstein and C Ferrero and M Scavini, NANOMATERIALS, 10, 867 (2020). (DOI: 10.3390/nano10050867) (abstract)
The effect of Zr on precipitation in oxide dispersion strengthened FeCrAl alloys, XY Zhu and HF Gong and YF Zhao and DY Lin and GM Han and T Liu and HF Song, JOURNAL OF NUCLEAR MATERIALS, 533, 152080 (2020). (DOI: 10.1016/j.jnucmat.2020.152105) (abstract)
Carbon Nanotubes and Short Cytosine-Rich Telomeric DNA Oligomeres as Platforms for Controlled Release of Doxorubicin-A Molecular Dynamics Study, P Wolski and K Nieszporek and T Panczyk, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 21, 3619 (2020). (DOI: 10.3390/ijms21103619) (abstract)
A molecular dynamics study of lubricating mechanism of graphene nanoflakes embedded in Cu-based nanocomposite, J Zhang and Q Xu and L Gao and TB Ma and M Qiu and YZ Hu and H Wang and JB Luo, APPLIED SURFACE SCIENCE, 511, 145620 (2020). (DOI: 10.1016/j.apsusc.2020.145620) (abstract)
All-Natural, Degradable, Rolled-Up Straws Based on Cellulose Micro- and Nano-Hybrid Fibers, XZ Wang and ZQ Pang and CJ Chen and QQ Xia and YB Zhou and SS Jing and RL Wang and U Ray and WT Gan and CR Li and GG Chen and B Foster and T Li and LB Hu, ADVANCED FUNCTIONAL MATERIALS, 30, 1910417 (2020). (DOI: 10.1002/adfm.201910417) (abstract)
Thermal-pressure treatment for tuning the atomic structure of metallic glass Cu-Zr, MZ Wang and HS Liu and JY Li and Q Jiang and WM Yang and CG Tang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 535, 119963 (2020). (DOI: 10.1016/j.jnoncrysol.2020.119963) (abstract)
Metallic glass instability induced by the continuous dislocation absorption at an amorphous/crystalline interface, T Phan and J Rigelesaiyin and YP Chen and A Bastawros and LM Xiong, ACTA MATERIALIA, 189, 10-24 (2020). (DOI: 10.1016/j.actamat.2020.02.038) (abstract)
Thermal conductivity of confined-water in graphene nanochannels, ZX Zhao and CZ Sun and RF Zhou, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 152, 119502 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119502) (abstract)
Interfacial thermal transport properties of polyurethane/carbon nanotube hybrid composites, L Qiu and N Zhu and YH Feng and XX Zhang and XT Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 152, 119565 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119565) (abstract)
Effects of temperature and strain rate on plastic deformation mechanisms of nanocrystalline high-entropy alloys, L Li and HT Chen and QH Fang and J Li and F Liu and Y Liu and PK Liaw, INTERMETALLICS, 120, 106741 (2020). (DOI: 10.1016/j.intermet.2020.106741) (abstract)
Si-doped graphene in geopolymer: Its interfacial chemical bonding, structure evolution and ultrastrong reinforcing ability, LW Zhang and MF Kai and XH Chen, CEMENT & CONCRETE COMPOSITES, 109, 103522 (2020). (DOI: 10.1016/j.cemconcomp.2020.103522) (abstract)
Plasticity of borosilicate glasses under uniaxial tension, KH Lee and YJ Yang and LF Ding and B Ziebarth and MJ Davis and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 4295-4303 (2020). (DOI: 10.1111/jace.17163) (abstract)
Continuous preparation and formation mechanism of few-layer graphene by gliding arc plasma, RP Zhong and RY Hong, CHEMICAL ENGINEERING JOURNAL, 387, 124102 (2020). (DOI: 10.1016/j.cej.2020.124102) (abstract)
The interstitial emission mechanism in a vanadium -based alloy, XT Li and XZ Tang and Y Fan and YF Guo, JOURNAL OF NUCLEAR MATERIALS, 533, 152121 (2020). (DOI: 10.1016/j.jnucmat.2020.152121) (abstract)
Thermal and mechanical properties of U3Si2: A combined ab-initio and molecular dynamics study, TP Kaloni and E Torres, JOURNAL OF NUCLEAR MATERIALS, 533, 152090 (2020). (DOI: 10.1016/j.jnucmat.2020.152090) (abstract)
Plastic deformation of bi-crystalline Zr-ZrH2, H Ghaffarian and DC Jang, JOURNAL OF NUCLEAR MATERIALS, 533, 152111 (2020). (DOI: 10.1016/j.jnucmat.2020.152111) (abstract)
A threshold density of helium bubbles induces a ductile -to -brittle transition at a grain boundary in nickel, MJ Demkowicz, JOURNAL OF NUCLEAR MATERIALS, 533, 152118 (2020). (DOI: 10.1016/j.jnucmat.2020.152118) (abstract)
Nanobubbles diffusion in bcc uranium: Theory and atomistic modelling, A Antropov and V Stegailov, JOURNAL OF NUCLEAR MATERIALS, 533, 152110 (2020). (DOI: 10.1016/j.jnucmat.2020.152110) (abstract)
Molecular dynamic simulation of thermal transport in monolayer C3BxN1-x alloy, BW Yang and D Han and XY Wang and SQ Hu and Q Xin and BY Cao and GM Xin, NANOTECHNOLOGY, 31, 185404 (2020). (DOI: 10.1088/1361-6528/ab6d23) (abstract)
Genetic algorithm-driven discovery of unexpected thermal conductivity enhancement by disorder, H Wei and H Bao and XL Ruan, NANO ENERGY, 71, 104619 (2020). (DOI: 10.1016/j.nanoen.2020.104619) (abstract)
Materials informatics approach for design of Si/Ge layered nanostructures with low thermal conductivity, N Takahashi and Y Liu and C Kaneta, JAPANESE JOURNAL OF APPLIED PHYSICS, 59, 051005 (2020). (DOI: 10.35848/1347-4065/ab8700) (abstract)
Nanoscale flaw tolerance behaviour of polycrystalline tetragonal zirconia nanopillars, N Zhang and MA Zaeem, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 173, 105405 (2020). (DOI: 10.1016/j.ijmecsci.2019.105405) (abstract)
Full strain tensor measurements with X-ray diffraction and strain field mapping: a simulation study, MX Tang and JW Huang and YY Zhang and SN Luo, JOURNAL OF SYNCHROTRON RADIATION, 27, 646-652 (2020). (DOI: 10.1107/S1600577520003926) (abstract)
Energy dissipation in soil samples during cyclic triaxial simulations, J Keishing and X Huang and KJ Hanley, COMPUTERS AND GEOTECHNICS, 121, 103481 (2020). (DOI: 10.1016/j.compgeo.2020.103481) (abstract)
Tunable solidification of cornstarch under impact: How to make someone walking on cornstarch sink, R Niu and M Ramaswamy and C Ness and A Shetty and I Cohen, SCIENCE ADVANCES, 6, eaay6661 (2020). (DOI: 10.1126/sciadv.aay6661) (abstract)
The interaction of nanoparticulate Fe2O3 in the sintering process: A molecular dynamics simulation, ZJ Liu and Q Cheng and KJ Li and YZ Wang and JL Zhang, POWDER TECHNOLOGY, 367, 97-104 (2020). (DOI: 10.1016/j.powtec.2020.03.043) (abstract)
Bidirectional regulation of configuration of the carbon nanotube containing a water droplet, F Wang and ZZ Cui and DC Li and BH Ji, NANOTECHNOLOGY, 31, 295603 (2020). (DOI: 10.1088/1361-6528/ab8519) (abstract)
Fluorinated graphene nanoparticles with 1-3 nm electrically active graphene quantum dots, NA Nebogatikova and IV Antonova and AI Ivanov and VA Demin and DG Kvashnin and A Olejniczak and AK Gutakovskii and KA Kornieieva and PLJ Renault and VA Skuratov and LA Chernozatonskii, NANOTECHNOLOGY, 31, 295602 (2020). (DOI: 10.1088/1361-6528/ab83b8) (abstract)
Surface composition and ordering of binary nanoparticle mixtures in spherical confinement, TE Gartner and CM Heil and A Jayaraman, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 864-875 (2020). (DOI: 10.1039/c9me00185a) (abstract)
Atomistic simulations of the tensile behavior of graphene fibers, L Zhong and HJ Gao and XY Li, EXTREME MECHANICS LETTERS, 37, 100699 (2020). (DOI: 10.1016/j.eml.2020.100699) (abstract)
Controlling Ionomer Film Morphology through Altering Pt Catalyst Surface Properties for Polymer Electrolyte Membrane Fuel Cells, JH Lee and G Doo and SH Kwon and H Kang and S Choi and SD Yim and HT Kim and SG Lee, ACS APPLIED POLYMER MATERIALS, 2, 1807-1818 (2020). (DOI: 10.1021/acsapm.0c00042) (abstract)
Molecular Dynamics Simulations of Deformation Mechanisms in the Mechanical Response of Nanoporous Gold, MN Esfahani and M Jabbari, MATERIALS, 13, 2071 (2020). (DOI: 10.3390/ma13092071) (abstract)
Molecular simulation of nanocolloid rheology: Viscosity, viscoelasticity, and time-concentration superposition, DS Devarajan and P Nourian and GB McKenna and R Khare, JOURNAL OF RHEOLOGY, 64, 529-543 (2020). (DOI: 10.1122/1.5125142) (abstract)
Molecular Simulations of Water Transport Resistance in Polyamide RO Membranes: Interfacial and Interior Contributions, Y Song and MJ Wei and F Xu and Y Wang, ENGINEERING, 6, 577-584 (2020). (DOI: 10.1016/j.eng.2020.03.008) (abstract)
Thermal Conductivity of Polyisoprene and Polybutadiene from Molecular Dynamics Simulations and Transient Measurements, A Vasilev and T Lorenz and C Breitkopf, POLYMERS, 12, 1081 (2020). (DOI: 10.3390/polym12051081) (abstract)
Interacting Ru(bpy)(3)(2+) Dye Molecules and TiO2 Semiconductor in Dye- Sensitized Solar Cells, S Putthikorn and T Tran-Duc and N Thamwattana and JM Hill and D Baowan, MATHEMATICS, 8, 841 (2020). (DOI: 10.3390/math8050841) (abstract)
Analogous Diamondene Nanotube Structure Prediction Based on Molecular Dynamics and First-Principle Calculations, X Zhou and HF Cai and CW Hu and J Shi and ZL Li and K Cai, NANOMATERIALS, 10, 846 (2020). (DOI: 10.3390/nano10050846) (abstract)
Plasticity through De-Twinning in Twinned BCC Nanowires, G Sainath and S Goyal and A Nagesha, CRYSTALS, 10, 366 (2020). (DOI: 10.3390/cryst10050366) (abstract)
Effect of Twin Boundary Motion and Dislocation-Twin Interaction on Mechanical Behavior in Fcc Metals, JR Mianroodi and B Svendsen, MATERIALS, 13, 2238 (2020). (DOI: 10.3390/ma13102238) (abstract)
Structural evaluation and deformation features of polycrystalline BCC Fe with carbides during creep process, KM Wang and HY Jing and LY Xu and YD Han and L Zhao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 9, 2969-2982 (2020). (DOI: 10.1016/j.jmrt.2020.01.047) (abstract)
Phase separation and super diffusion of binary mixtures of active and passive particles, Y Wang and ZL Shen and YQ Xia and GQ Feng and WD Tian, CHINESE PHYSICS B, 29, 053103 (2020). (DOI: 10.1088/1674-1056/ab81f4) (abstract)
Molecular dynamics study on deformation behaviour of monocrystalline GaN during nano abrasive machining, YQ Wang and S Tang and J Guo, APPLIED SURFACE SCIENCE, 510, 145492 (2020). (DOI: 10.1016/j.apsusc.2020.145492) (abstract)
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Reaction Rates in Nitromethane under High Pressure from Density Functional Tight Binding Molecular Dynamics Simulations, R Perriot and MJ Cawkwell and E Martinez and SD McGrane, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 3314-3328 (2020). (DOI: 10.1021/acs.jpca.9b11897) (abstract)
The effect of temperature on water desalination through two-dimensional nanopores, PK Vishnu and SP Sathian, JOURNAL OF CHEMICAL PHYSICS, 152, 164701 (2020). (DOI: 10.1063/1.5143069) (abstract)
Crystal growth rates and liquid dynamics at the crossover between stable crystal phases, G Sun and P Harrowell, JOURNAL OF CHEMICAL PHYSICS, 152, 164505 (2020). (DOI: 10.1063/5.0006527) (abstract)
Studying polymer diffusiophoresis with non-equilibrium molecular dynamics, S Ramirez-Hinestrosa and H Yoshida and L Bocquet and D Frenkel, JOURNAL OF CHEMICAL PHYSICS, 152, 164901 (2020). (DOI: 10.1063/5.0007235) (abstract)
TRAVIS-A free analyzer for trajectories from molecular simulation, M Brehm and M Thomas and S Gehrke and B Kirchner, JOURNAL OF CHEMICAL PHYSICS, 152, 164105 (2020). (DOI: 10.1063/5.0005078) (abstract)
Molecular dynamics simulation of the interaction of water and humic acid in the adsorption of polycyclic aromatic hydrocarbons, N Zhao and F Ju and H Pan and ZH Tang and H Ling, ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH, 27, 25754-25765 (2020). (DOI: 10.1007/s11356-020-09018-2) (abstract)
On the equivalence of vapor-deposited and melt-quenched glasses, Z Wang and T Du and NMA Krishnan and MM Smedskjaer and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 152, 164504 (2020). (DOI: 10.1063/5.0006590) (abstract)
Fracture toughness of sodium aluminosilicate hydrate (NASH) gels: Insights from molecular dynamics simulations, GA Lyngdoh and S Nayak and R Kumar and NMA Krishnan and S Das, JOURNAL OF APPLIED PHYSICS, 127 (2020). (DOI: 10.1063/1.5144876) (abstract)
Neural Network Interatomic Potential for Predicting the Formation of Planar Defect in Nanocrystal, K Min and E Cho, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 9424-9433 (2020). (DOI: 10.1021/acs.jpcc.9b11698) (abstract)
An Unexpected Role of H During SiC Corrosion in Water, JQ Xi and C Liu and D Morgan and I Szlufarska, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 9394-9400 (2020). (DOI: 10.1021/acs.jpcc.0c02027) (abstract)
Atomistic Simulation of Nanoindentation of Ice I-h, PA Santos-Florez and CJ Ruestes and M de Koning, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 9329-9336 (2020). (DOI: 10.1021/acs.jpcc.0c00255) (abstract)
Molecular Recognition and Band Alignment in 3D Covalent Organic Frameworks for Cocrystalline Organic Photovoltaics, JM Cox and B Mileson and A Sadagopan and SA Lopez, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 9126-9133 (2020). (DOI: 10.1021/acs.jpcc.0c00087) (abstract)
Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics, P Raiteri and A Schuitemaker and JD Gale, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 3568-3582 (2020). (DOI: 10.1021/acs.jpcb.0c01582) (abstract)
Anisotropic Motions of Fibrils Dictated by Their Orientations in the Lamella: A Coarse-Grained Model of a Plant Cell Wall, S Mani and DJ Cosgrove and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 3527-3539 (2020). (DOI: 10.1021/acs.jpcb.0c01697) (abstract)
The nano-structural inhomogeneity of dynamic hydrogen bond network of TIP4P/2005 water, V Belosludov and K Gets and R Zhdanov and V Malinovsky and Y Bozhko and R Belosludov and N Surovtsev and O Subbotin and Y Kawazoe, SCIENTIFIC REPORTS, 10, 7323 (2020). (DOI: 10.1038/s41598-020-64210-1) (abstract)
A perspective on conventional high-temperature superconductors at high pressure: Methods and materials, JA Flores-Livas and L Boeri and A Sanna and G Profeta and R Arita and M Eremets, PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 856, 1-78 (2020). (DOI: 10.1016/j.physrep.2020.02.003) (abstract)
Thermal expansion of silicate glass-forming systems at high temperatures from topological pruning of ring structures, YJ Yang and H Tokunaga and M Ono and K Hayashi and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 4256-4265 (2020). (DOI: 10.1111/jace.17126) (abstract)
Power-Law Scaling of Early-Stage Forces during Granular Impact, N Krizou and AH Clark, PHYSICAL REVIEW LETTERS, 124, 178002 (2020). (DOI: 10.1103/PhysRevLett.124.178002) (abstract)
Intermolecular interactions, vibrational spectra, and detonation performance ofCL-20/TNTcocrystal, SM Zhu and JC Ji and WH Zhu, JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 67, 1742-1752 (2020). (DOI: 10.1002/jccs.202000001) (abstract)
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Spatiotemporal Analysis of Nonaffine Displacements in Disordered Solids Sheared Across the Yielding Point, NV Priezjev, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 51, 3713-3720 (2020). (DOI: 10.1007/s11661-020-05774-5) (abstract)
Origin of Mechanical Enhancement in Polymer Nanoparticle (NP) Composites with Ultrahigh NP Loading, EY Lin and AL Frischknecht and RA Riggleman, MACROMOLECULES, 53, 2976-2982 (2020). (DOI: 10.1021/acs.macromol.9b02733) (abstract)
On the role of heterogeneity in concentrated solid-solution alloys in enhancing their irradiation resistance, SJ Zhao, JOURNAL OF MATERIALS RESEARCH, 35, 1103-1112 (2020). (DOI: 10.1557/jmr.2019.339) (abstract)
First-principles identification of localized trap states in polymer nanocomposite interfaces, A Shandilya and LS Schadler and R Sundararaman, JOURNAL OF MATERIALS RESEARCH, 35, 931-939 (2020). (DOI: 10.1557/jmr.2020.18) (abstract)
Asymmetric gel polymer electrolyte with high lithium ion conductivity for dendrite-free lithium metal batteries, LG Li and MC Wang and J Wang and FM Ye and SF Wang and YA Xu and JY Liu and GG Xu and Y Zhang and YY Zhang and C Yan and NV Medhekar and MN Liu and YG Zhang, JOURNAL OF MATERIALS CHEMISTRY A, 8, 8033-8040 (2020). (DOI: 10.1039/d0ta01883j) (abstract)
Gating of Hydrophobic Nanopores with Large Anions, JW Polster and ET Acar and F Aydin and C Zhan and TA Pham and ZS Siwy, ACS NANO, 14, 4306-4315 (2020). (DOI: 10.1021/acsnano.9b09777) (abstract)
Low Energy Implantation into Transition-Metal Dichalcogenide Monolayers to Form Janus Structures, YC Lin and CZ Liu and YL Yu and E Zarkadoula and M Yoon and AA Puretzky and LB Liang and XR Kong and YY Gu and A Strasser and HM Meyer and M Lorenz and MF Chisholm and IN Ivanov and CM Rouleau and G Duscher and K Xiao and DB Geohegan, ACS NANO, 14, 3896-3906 (2020). (DOI: 10.1021/acsnano.9b10196) (abstract)
An inelastic neutron scattering, Raman, far-infrared, and molecular dynamics study of the intermolecular dynamics of two ionic liquids, TA Lima and VH Paschoal and RS Freitas and LFO Faria and ZX Li and M Tyagi and MCC Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 9074-9085 (2020). (DOI: 10.1039/d0cp00374c) (abstract)
Effects of temperature on the thermal conductivity of amorphous CaO- SiO2-Al2O3 slags: a computational insight, Z Wang and SH Huang and GH Wen and WB Jiang and FH Chen and P Tang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 8808-8816 (2020). (DOI: 10.1039/d0cp00382d) (abstract)
Adsorption-induced co-assembly of hairy and isotropic particles, T Staszewski and M Borowko, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 8757-8767 (2020). (DOI: 10.1039/c9cp06854f) (abstract)
The wetting behavior of aqueous imidazolium based ionic liquids: a molecular dynamics study, S Bhattacharjee and S Khan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 8595-8605 (2020). (DOI: 10.1039/d0cp00143k) (abstract)
Tunable in-plane thermal conductivity of a single PEDOT:PSS nanotube, HJ Lee and H Shin and G Anoop and TJ Yoo and S So and J Ryu and BH Lee and JY Song and E Lee and S Hong and JH Lee and JY Jo, NANOSCALE, 12, 8701-8705 (2020). (DOI: 10.1039/d0nr00215a) (abstract)
Water desalination performance of h-BN and optimized charged graphene membranes, CT Nguyen and A Beskok, MICROFLUIDICS AND NANOFLUIDICS, 24, 39 (2020). (DOI: 10.1007/s10404-020-02340-8) (abstract)
Shocked ceramics melt: An atomistic analysis of thermodynamic behavior of boron carbide, M DeVries and G Subhash and A Awasthi, PHYSICAL REVIEW B, 101, 144107 (2020). (DOI: 10.1103/PhysRevB.101.144107) (abstract)
TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations, S Seritan and K Thompson and TJ Martinez, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 2126-2137 (2020). (DOI: 10.1021/acs.jcim.9b01152) (abstract)
Structure and dynamics of molten SrCl2, YD Fomin, PHYSICS AND CHEMISTRY OF LIQUIDS, 58, 693-700 (2020). (DOI: 10.1080/00319104.2020.1757095) (abstract)
Investigation on the micro-mechanism of martensitic transformation in nano-polycrystalline NiTi shape memory alloys using molecular dynamics simulations, YF Li and XG Zeng and F Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 821, 153509 (2020). (DOI: 10.1016/j.jallcom.2019.153509) (abstract)
DMA unveiling of unique mechanical properties in pressurized quenching Zr50Cu50 metallic glass, H Kang and ZJ Li and SD Feng and SP Pan and LM Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 821, 153211 (2020). (DOI: 10.1016/j.jallcom.2019.153211) (abstract)
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Atomistic simulation and evolutionary optimization of Fe-Cr nanoparticles, S Singhal and A Sijaria and V Pai and A Dutta and N Chakraborti, MATERIALS AND MANUFACTURING PROCESSES, 35, 652-657 (2020). (DOI: 10.1080/10426914.2019.1655155) (abstract)
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Reversible deformation in nanocrystalline TWIP steel during cyclic loading by partial slip reversal and detwinning, R Mohammadzadeh, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 782, 139251 (2020). (DOI: 10.1016/j.msea.2020.139251) (abstract)
Long-time self-diffusion in quasi-two-dimensional colloidal fluids of paramagnetic particles, NH Siboni and AL Thorneywork and A Damm and RPA Dullens and J Horbach, PHYSICAL REVIEW E, 101, 042609 (2020). (DOI: 10.1103/PhysRevE.101.042609) (abstract)
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Characterization of the Al-Ga solid-liquid interface using classical and ab initio molecular dynamics simulation, JL Kern and PR Barry and BB Laird, PHYSICAL REVIEW MATERIALS, 4, 043604 (2020). (DOI: 10.1103/PhysRevMaterials.4.043604) (abstract)
Molecular-Dynamics Analysis of Nanoindentation of Graphene Nanomeshes: Implications for 2D Mechanical Metamaterials, MX Chen and AM Christmann and AR Muniz and A Ramasubramaniam and D Maroudas, ACS APPLIED NANO MATERIALS, 3, 3613-3624 (2020). (DOI: 10.1021/acsanm.0c00327) (abstract)
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Instability analysis of silicon cylindrical nanoshells under axial compressive load using molecular dynamics simulations, BH Xie and QX Li and KH Zeng and S Sahmani and DM Madyira, MICROSYSTEM TECHNOLOGIES- MICRO-AND NANOSYSTEMS-INFORMATION STORAGE AND PROCESSING SYSTEMS, 26, 3753-3764 (2020). (DOI: 10.1007/s00542-020-04851-4) (abstract)
Nanoscale Friction of Hydrophilic and Hydrophobic Self-Assembled Monolayers in Water, QP Yang and W Nanney and XL Hu and T Ye and A Martini, TRIBOLOGY LETTERS, 68, 63 (2020). (DOI: 10.1007/s11249-020-01301-0) (abstract)
Investigation into the improved axial compressibility of a spinning non-ideal gas, YW Zhang and SL Su and SB Xie and WM Zhou and H Liu, FRONTIERS OF PHYSICS, 15 (2020). (DOI: 10.1007/s11467-020-0962-8) (abstract)
Evolution of voids in single-crystal iron under uniaxial, biaxial and triaxial loading conditions, S Rawat and S Chaturvedi, PHILOSOPHICAL MAGAZINE, 100, 2068-2090 (2020). (DOI: 10.1080/14786435.2020.1754486) (abstract)
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Molecular Insights into the Abnormal Wetting Behavior of Ionic Liquids Induced by the Solidified Ionic Layer, CL Wang and C Qlan and Z Li and N Wei and N Zhang and YL Wang and HY He, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 59, 8028-8036 (2020). (DOI: 10.1021/acs.iecr.0c00439) (abstract)
Experimental study of water thermodynamics up to 1.2 GPa and 473 K, LN Dzhavadov and VV Brazhkin and YD Fomin and VN Ryzhov and EN Tsiok, JOURNAL OF CHEMICAL PHYSICS, 152, 154501 (2020). (DOI: 10.1063/5.0002720) (abstract)
Computational design of probes to detect bacterial genomes by multivalent binding, T Curk and CA Brackley and JD Farrell and ZY Xing and D Joshi and S Direito and U Bren and S Angioletti-Uberti and J Dobnikar and E Eiser and D Frenkel and RJ Allen, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 8719-8726 (2020). (DOI: 10.1073/pnas.1918274117) (abstract)
Quantifying Single-Ion Transport in Percolated Ionic Aggregates of Polymer Melts, JA Bollinger and MJ Stevens and AL Frischknecht, ACS MACRO LETTERS, 9, 583-587 (2020). (DOI: 10.1021/acsmacrolett.0c00139) (abstract)
Optimization and validation of a deep learning CuZr atomistic potential: Robust applications for crystalline and amorphous phases with near-DFT accuracy, CM Andolina and P Williamson and WA Saidi, JOURNAL OF CHEMICAL PHYSICS, 152, 154701 (2020). (DOI: 10.1063/5.0005347) (abstract)
Atomistic study on the dynamic response of the void or helium bubble in aluminum under compression and tension, WD Wu and JL Shao, JOURNAL OF APPLIED PHYSICS, 127 (2020). (DOI: 10.1063/5.0004698) (abstract)
Accumulative roll bonding of Cu-Zr nanolaminate: Atomistic-scale investigation of structural evolution and grain orientation scatter dependence on rolling parameters, KV Reddy and S Pal, JOURNAL OF APPLIED PHYSICS, 127 (2020). (DOI: 10.1063/5.0004320) (abstract)
On the wetting translucency of hexagonal boron nitride, E Wagemann and YB Wang and S Das and SK Mitra, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 7710-7718 (2020). (DOI: 10.1039/d0cp00200c) (abstract)
Quantum Monte Carlo Compton profiles of solid and liquid lithium, YB Yang and N Hiraoka and K Matsuda and M Holzmann and DM Ceperley, PHYSICAL REVIEW B, 101, 165125 (2020). (DOI: 10.1103/PhysRevB.101.165125) (abstract)
Direct observation of the momentum distribution and renormalization factor in lithium, N Hiraoka and Y Yang and T Hagiya and A Niozu and K Matsuda and S Huotari and M Holzmann and DM Ceperley, PHYSICAL REVIEW B, 101, 165124 (2020). (DOI: 10.1103/PhysRevB.101.165124) (abstract)
Directional bonding explains the high conductance of atomic contacts in bcc metals, W Dednam and C Sabater and MR Calvo and C Untiedt and JJ Palacios and AE Botha and MJ Caturla, PHYSICAL REVIEW B, 101, 165417 (2020). (DOI: 10.1103/PhysRevB.101.165417) (abstract)
Tuning the rheological behavior of colloidal gels through competing interactions, J Ruiz-Franco and F Camerin and N Gnan and E Zaccarelli, PHYSICAL REVIEW MATERIALS, 4, 045601 (2020). (DOI: 10.1103/PhysRevMaterials.4.045601) (abstract)
The FLAME-accelerated signalling tool (FaST) for facile parallelisation of flexible agent-based models of cell signalling, G Fullstone and C Gutta and A Beyer and M Rehm, NPJ SYSTEMS BIOLOGY AND APPLICATIONS, 6, 10 (2020). (DOI: 10.1038/s41540-020-0128-x) (abstract)
Numerical study via total Lagrangian smoothed particle hydrodynamics on chip formation in micro cutting, JS Wang and XD Zhang and FZ Fang, ADVANCES IN MANUFACTURING, 8, 144-159 (2020). (DOI: 10.1007/s40436-020-00297-z) (abstract)
High density mechanical energy storage with carbon nanothread bundle, HF Zhan and G Zhang and JM Bell and VBC Tan and YT Gu, NATURE COMMUNICATIONS, 11, 1905 (2020). (DOI: 10.1038/s41467-020-15807-7) (abstract)
The Role of Grain Boundaries on Ionic Defect Migration in Metal Halide Perovskites, N Phung and A Al-Ashouri and S Meloni and A Mattoni and S Albrecht and EL Unger and A Merdasa and A Abate, ADVANCED ENERGY MATERIALS, 10, 1903735 (2020). (DOI: 10.1002/aenm.201903735) (abstract)
Atomistic investigation on effect of Ca doping ratio on mechanical behaviors of nanocrystalline Mg-Ca alloys, F Gao and Q Yang and JG Du and G Jiang, JOURNAL OF MOLECULAR MODELING, 26, 103 (2020). (DOI: 10.1007/s00894-020-04361-0) (abstract)
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Effects of interlayer interactions on the nanoindentation response of freely suspended multilayer gallium telluride, J Zhang and Y Zhou and PH Ying and HR Sun and JL Zhou and T Wang and WQ Jie and M Kuball, NANOTECHNOLOGY, 31, 165706 (2020). (DOI: 10.1088/1361-6528/ab668b) (abstract)
Balancing volumetric and gravimetric uptake in highly porous materials for clean energy, ZJ Chen and PH Li and R Anderson and XJ Wang and X Zhang and L Robison and LR Redfern and S Moribe and T Islamoglu and DA Gomez-Gualdron and T Yildirim and JF Stoddart and OK Farha, SCIENCE, 368, 297-+ (2020). (DOI: 10.1126/science.aaz8881) (abstract)
Poiseuille Flow of Soft Polycrystals in 2D Rough Channels, T Sarkar and P Chaudhuri and A Sain, PHYSICAL REVIEW LETTERS, 124, 158003 (2020). (DOI: 10.1103/PhysRevLett.124.158003) (abstract)
Revealing Structural Changes at Glass Transition via Radial Distribution Functions, MI Ojovan and DV Louzguine-Luzgin, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 3186-3194 (2020). (DOI: 10.1021/acs.jpcb.0c00214) (abstract)
Thermal Conductivity of a 2D Covalent Organic Framework and Its Enhancement Using Fullerene 3D Self-Assembly: a Molecular Dynamics Simulation, DL Feng and YH Feng and YZ Liu and WS Zhang and YY Yan and XX Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 8386-8393 (2020). (DOI: 10.1021/acs.jpcc.0c00448) (abstract)
From Collisions to Bundles: An Adaptive Coarse-Grained Model for the Aggregation of High-Aspect-Ratio Carbon Nanotubes, N Kateris and PA Kloza and RL Qiao and JA Elliott and A Boies, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 8359-8370 (2020). (DOI: 10.1021/acs.jpcc.9b10479) (abstract)
Wettability of NaNO3 and KNO3 on MgO and Carbon Surfaces-Understanding the Substrate and the Length Scale Effects, A Anagnostopoulos and H Navarro and A Alexiadis and Y Ding, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 8140-8152 (2020). (DOI: 10.1021/acs.jpcc.0c00978) (abstract)
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Multiscale model of the role of grain boundary structures in the dynamic intergranular failure of polycrystal aggregates, AF Galvis and PA Santos-Florez and P Sollero and M de Koning and LC Wrobel, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 362, 112868 (2020). (DOI: 10.1016/j.cma.2020.112868) (abstract)
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Comparing quantum, molecular and continuum models for graphene at large deformations, A Mokhalingam and R Ghaffari and RA Sauer and SS Gupta, CARBON, 159, 478-494 (2020). (DOI: 10.1016/j.carbon.2019.12.014) (abstract)
Crosslink-tuned large-deformation behavior and fracture mode in buckypapers, T Yang and C Wang and ZB Wu, CARBON, 159, 412-421 (2020). (DOI: 10.1016/j.carbon.2019.12.037) (abstract)
Energy barriers for collapsing large-diameter carbon nanotubes, RR Del Grande and AF Fonseca and RB Capaz, CARBON, 159, 161-165 (2020). (DOI: 10.1016/j.carbon.2019.12.030) (abstract)
Strain rate and shear-transformation zone response of nanoindentation and nanoscratching on Ni50Zr50 metallic glasses using molecular dynamics, TX Bui and TH Fang and CI Lee, PHYSICA B-CONDENSED MATTER, 583, 412021 (2020). (DOI: 10.1016/j.physb.2020.412021) (abstract)
Grain boundary migration in nanocrystalline Ni under constant shear strains and its mechanism, XH Yang and J Li and P Wang, COMPUTATIONAL MATERIALS SCIENCE, 176, 109530 (2020). (DOI: 10.1016/j.commatsci.2020.109530) (abstract)
Effective self-healing behavior of amorphous-nanocrystalline alloy under neutron irradiation, F Xiong and MF Li and L Yang, COMPUTATIONAL MATERIALS SCIENCE, 176, 109532 (2020). (DOI: 10.1016/j.commatsci.2020.109532) (abstract)
Structural optimization and melting behavior investigation of Pd-Ag bimetallic nanoparticles by molecular simulations, MM Guo and HZ He and ZP Zhang and ZT Liu and F Xie and B Shan and XB Duan, COMPUTATIONAL MATERIALS SCIENCE, 176, 109520 (2020). (DOI: 10.1016/j.commatsci.2020.109520) (abstract)
Aluminum composites reinforced by gamma-graphynes: The effect of nanofillers porosity and shape on crystal growth and composite strengthening, B Faria and C Guarda and N Silvestre and JNC Lopes, COMPUTATIONAL MATERIALS SCIENCE, 176, 109538 (2020). (DOI: 10.1016/j.commatsci.2020.109538) (abstract)
Creep behaviors of surface-modified silicon: A molecular dynamics study, J Chen and L Fang and K Sun and J Han, COMPUTATIONAL MATERIALS SCIENCE, 176, 109494 (2020). (DOI: 10.1016/j.commatsci.2019.109494) (abstract)
CNT-reinforced iron and titanium nanocomposites: Strength and deformation mechanisms, B Faria and C Guarda and N Silvestre and JNC Lopes, COMPOSITES PART B-ENGINEERING, 187, 107836 (2020). (DOI: 10.1016/j.compositesb.2020.107836) (abstract)
Theoretical prediction on thermal and mechanical properties of high entropy (Zr0.2Hf0.2Ti0.2Nb0.2Ta0.2)C by deep learning potential, FZ Dai and B Wen and YJ Sun and HM Xiang and YC Zhou, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 43, 168-174 (2020). (DOI: 10.1016/j.jmst.2020.01.005) (abstract)
Enhancing strength and plasticity by pre-introduced indent-notches in Zr(36)Cu(64 )metallic glass: A molecular dynamics simulation study, SD Feng and L Li and KC Chan and L Zhao and LM Wang and RP Liu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 43, 119-125 (2020). (DOI: 10.1016/j.jmst.2019.10.034) (abstract)
Force-field coefficient optimization of coarse-grained molecular dynamics models with a small computational budget, M Razi and A Narayan and RM Kirby and D Bedrov, COMPUTATIONAL MATERIALS SCIENCE, 176, 109518 (2020). (DOI: 10.1016/j.commatsci.2020.109518) (abstract)
Hydrogen in zirconium: Atomistic simulations of diffusion and interaction with defects using a new embedded atom method potential, E Wimmer and M Christensen and W Wolf and WH Howland and B Kammenzind and RW Smith, JOURNAL OF NUCLEAR MATERIALS, 532, 152055 (2020). (DOI: 10.1016/j.jnucmat.2020.152055) (abstract)
A better nanochannel tungsten film in releasing helium atoms, G Wei and JW Li and YG Li and HQ Deng and CZ Jiang and F Ren, JOURNAL OF NUCLEAR MATERIALS, 532, 152044 (2020). (DOI: 10.1016/j.jnucmat.2020.152044) (abstract)
Dependence of thermal conductivity on fission-product defects and vacancy concentration in thorium dioxide, MJ Rahman and B Szpunar and JA Szpunar, JOURNAL OF NUCLEAR MATERIALS, 532, 152050 (2020). (DOI: 10.1016/j.jnucmat.2020.152050) (abstract)
Molecular characteristics of BMIMBF4 ionic liquids and water mixtures on the Pt surface, SY Cai and QB Li and MX Li and C Liu, JOURNAL OF MOLECULAR LIQUIDS, 304, 112782 (2020). (DOI: 10.1016/j.molliq.2020.112782) (abstract)
Continuous strengthening in nanotwinned high-entropy alloys enabled by martensite transformation, JW Xiao and C Deng, PHYSICAL REVIEW MATERIALS, 4, 043602 (2020). (DOI: 10.1103/PhysRevMaterials.4.043602) (abstract)
Performance of Activated Carbons Derived from Date Seeds in CO2 Swing Adsorption Determined by Combining Experimental and Molecular Simulation Data, D Bahamon and AE Ogungbenro and M Khaleel and MRM Abu-Zahra and LF Vega, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 59, 7161-7173 (2020). (DOI: 10.1021/acs.iecr.9b05542) (abstract)
Cooling rate effects on the structure of 45S5 bioglass: Insights from experiments and simulations, P Bhaskar and R Kumar and Y Maurya and R Ravinder and AR Allu and S Das and NN Gosvami and RE Youngman and MS Bodker and N Mascaraque and MM Smedskjaer and M Bauchy and NMA Krishnan, JOURNAL OF NON-CRYSTALLINE SOLIDS, 534, 119952 (2020). (DOI: 10.1016/j.jnoncrysol.2020.119952) (abstract)
Nanoengineering Microstructure of Hybrid C-S-H/Silicene Gel, Q Zheng and JY Jiang and C Chen and J Yu and XL Li and LP Tang and SF Li, ACS APPLIED MATERIALS & INTERFACES, 12, 17818-17826 (2020). (DOI: 10.1021/acsami.9b22833) (abstract)
Solute/twin boundary interaction as a new atomic-scale mechanism for dynamic strain aging, MS Hooshmand and M Ghazisaeidi, ACTA MATERIALIA, 188, 711-719 (2020). (DOI: 10.1016/j.actamat.2020.01.066) (abstract)
Interface facilitated transformation of voids directly into stacking fault tetrahedra, XF Kong and N Gao and IJ Beyerlein and BN Yao and SJ Zheng and XL Ma and D Legut and TC Germann and HJ Zhang and RF Zhang, ACTA MATERIALIA, 188, 623-634 (2020). (DOI: 10.1016/j.actamat.2020.02.044) (abstract)
Study of grain boundary self-diffusion in iron with different atomistic models, S Starikov and M Mrovec and R Drautz, ACTA MATERIALIA, 188, 560-569 (2020). (DOI: 10.1016/j.actamat.2020.02.027) (abstract)
Unexpected partial dislocations within stacking faults in a cold deformed Mg-Bi alloy, C He and Y Zhang and CQ Liu and Y Yue and HW Chen and JF Nie, ACTA MATERIALIA, 188, 328-343 (2020). (DOI: 10.1016/j.actamat.2020.02.010) (abstract)
Chemical bonding effects on the brittle-to-ductile transition in metallic glasses, F Moitzi and D Sopu and D Holec and D Perera and N Mousseau and J Eckert, ACTA MATERIALIA, 188, 273-281 (2020). (DOI: 10.1016/j.actamat.2020.02.002) (abstract)
Investigating the effects of adding hybrid nanoparticles, graphene and boron nitride nanosheets, to octadecane on its thermal properties, H Tafrishi and S Sadeghzadeh and F Molaei and H Siavoshi, RSC ADVANCES, 10, 14785-14793 (2020). (DOI: 10.1039/d0ra01847c) (abstract)
Molecular dynamics simulations on shock response and spalling behaviors of semi-coherent {111} Cu-Al multilayers, X Tian and JZ Cui and M Yang and KP Ma and MZ Xiang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 172, 105414 (2020). (DOI: 10.1016/j.ijmecsci.2019.105414) (abstract)
Quantitative prediction of grain boundary thermal conductivities from local atomic environments, S Fujii and T Yokoi and CAJ Fisher and H Moriwake and M Yoshiya, NATURE COMMUNICATIONS, 11, 1854 (2020). (DOI: 10.1038/s41467-020-15619-9) (abstract)
Assessing the structural heterogeneity of supercooled liquids through community inference, J Paret and RL Jack and D Coslovich, JOURNAL OF CHEMICAL PHYSICS, 152, 144502 (2020). (DOI: 10.1063/5.0004732) (abstract)
Topology of the polarization field in PbTiO3 nanoparticles of different shapes by atomic-level simulations, F Di Rino and M Sepliarsky and MG Stachiotti, JOURNAL OF APPLIED PHYSICS, 127 (2020). (DOI: 10.1063/1.5143243) (abstract)
Theoretical investigations on heat transfer to H2O/CO2 mixtures in supercritical region, LF Chen and D Liu and HL Zhang and Q Li, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 63, 1018-1024 (2020). (DOI: 10.1007/s11431-019-1515-3) (abstract)
Understanding the Role of Cohesive Interaction in Mechanical Behavior of a Glassy Polymer, A Alesadi and WJ Xia, MACROMOLECULES, 53, 2754-2763 (2020). (DOI: 10.1021/acs.macromol.0c00067) (abstract)
Fully Atomistic Molecular Dynamics Simulations of Hydroxyl-Terminated Polybutadiene with Insights into Hydroxyl Aggregation, GM Tow and EJ Maginn, MACROMOLECULES, 53, 2594-2605 (2020). (DOI: 10.1021/acs.macromol.9b02632) (abstract)
Determining the Mesh Size of Polymer Solutions via the Pore Size Distribution, V Sorichetti and V Hugouvieux and W Kob, MACROMOLECULES, 53, 2568-2581 (2020). (DOI: 10.1021/acs.macromol.9b02166) (abstract)
Near-Theta Polymers in a Cylindrical Space, Y Jung and C Hyeon and BY Ha, MACROMOLECULES, 53, 2412-2419 (2020). (DOI: 10.1021/acs.macromol.9b02370) (abstract)
Molecular Simulations of Thermoset Polymers Implementing Theoretical Kinetics with Top-Down Coarse-Grained Models, AK Pervaje and JC Tilly and AT Detwiler and RJ Spontak and SA Khan and EE Santiso, MACROMOLECULES, 53, 2310-2322 (2020). (DOI: 10.1021/acs.macromol.9b02255) (abstract)
The mechanical response of glassy carbon recovered from high pressure, X Huang and TB Shiell and C de Tomas and I Suarez-Martinez and S Wong and S Mann and DR McKenzie and NA Marks and DG McCulloch and JE Bradby, JOURNAL OF APPLIED PHYSICS, 127 (2020). (DOI: 10.1063/1.5142309) (abstract)
Reactivity of the Ti-Al system: Experimental study and molecular dynamics simulations, Q Bizot and O Politano and AA Nepapushev and SG Vadchenko and AS Rogachev and F Baras, JOURNAL OF APPLIED PHYSICS, 127 (2020). (DOI: 10.1063/5.0004550) (abstract)
Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene, T Kamencek and S Wieser and H Kojima and N Bedoya-Martinez and JP Durholt and R Schmid and E Zojer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 2716-2735 (2020). (DOI: 10.1021/acs.jctc.0c00119) (abstract)
Confining Liquids inside Carbon Nanotubes: Accelerated Molecular Dynamics with Spliced, Soft-Core Potentials and Simulated Annealing, A Bernardi and ER Meshot and R Faller, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 2692-2702 (2020). (DOI: 10.1021/acs.jctc.0c00009) (abstract)
Reactive Coarse-Grained Molecular Dynamics, T Dannenhoffer-Lafage and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 2541-2549 (2020). (DOI: 10.1021/acs.jctc.9b01140) (abstract)
A Force Field for Poly(oxymethylene) Dimethyl Ethers (OMEn), A Kulkarni and EJ Garcia and A Damone and M Schappals and S Stephan and M Kohns and H Hasse, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 2517-2528 (2020). (DOI: 10.1021/acs.jctc.9b01106) (abstract)
Lennard-Jones Parameters Determined to Reproduce the Solubility of NaCl and KCl in SPC/E, TIP3P, and TIP4P/2005 Water, T Yagasaki and M Matsumoto and H Tanaka, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 2460-2473 (2020). (DOI: 10.1021/acs.jctc.9b00941) (abstract)
Solid-solid phase equilibria in the NaCl-KCl system, J Anwar and C Leitold and B Peters, JOURNAL OF CHEMICAL PHYSICS, 152, 144109 (2020). (DOI: 10.1063/5.0003224) (abstract)
Enhancing the targeting ability of nanoparticles via protected copolymers, QS Xia and T Zhu and ZY Jiang and HM Ding and YQ Ma, NANOSCALE, 12, 7804-7813 (2020). (DOI: 10.1039/d0nr01176b) (abstract)
Theoretical investigation of a potentially important formation pathway of organosulfate in atmospheric aqueous aerosols, KP Chen and J Zhao, SCIENTIFIC REPORTS, 10, 6299 (2020). (DOI: 10.1038/s41598-020-61968-2) (abstract)
Determination of glass transition temperature of polyimides from atomistic molecular dynamics simulations and machine-learning algorithms, CY Wen and BH Liu and J Wolfgang and TE Long and R Odle and SF Cheng, JOURNAL OF POLYMER SCIENCE, 58, 1521-1534 (2020). (DOI: 10.1002/pol.20200050) (abstract)
Discriminating High-Pressure Water Phases Using Rare-Event Determined Ionic Dynamical Properties*, L Zhuan and QJ Ye and D Pan and XZ Li, CHINESE PHYSICS LETTERS, 37, 043101 (2020). (DOI: 10.1088/0256-307X/37/4/043101) (abstract)
Molecular dynamics simulations of amorphous Ni-P alloy formation by rapid quenching and atomic deposition, R Bruning and DA Brown and H Bera and N Jakse, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 154001 (2020). (DOI: 10.1088/1361-648X/ab6023) (abstract)
Dissipative particle dynamics simulation of microphase separation in polyurethane urea nanocomposites, YR Sliozberg and JL Gair and AJ Hsieh, POLYMER, 193, 122339 (2020). (DOI: 10.1016/j.polymer.2020.122339) (abstract)
Computing activation energies of non-thermal reactions, H Rafatijo, MOLECULAR PHYSICS, 118 (2020). (DOI: 10.1080/00268976.2020.1749952) (abstract)
Direct Measurement of Electronic Band Structures at Oxide Grain Boundaries, JK Wei and T Ogawa and B Feng and T Yokoi and R Ishikawa and A Kuwabara and K Matsunaga and N Shibata and Y Ikuhara, NANO LETTERS, 20, 2530-2536 (2020). (DOI: 10.1021/acs.nanolett.9b05298) (abstract)
Prediction of Nanoscale Friction for Two-Dimensional Materials Using a Machine Learning Approach, BS Baboukani and ZJ Ye and KG Reyes and PC Nalam, TRIBOLOGY LETTERS, 68, 57 (2020). (DOI: 10.1007/s11249-020-01294-w) (abstract)
Unified Analytic Expressions for the Entanglement Length, Tube Diameter, and Plateau Modulus of Polymer Melts, RS Hoy and M Kroger, PHYSICAL REVIEW LETTERS, 124, 147801 (2020). (DOI: 10.1103/PhysRevLett.124.147801) (abstract)
Molecular Recognition at Mineral Interfaces: Implications for the Beneficiation of Rare Earth Ores, JE Sutton and S Roy and AU Chowdhury and LL Wu and AK Wanhala and N De Silva and S Jansone-Popova and BP Hay and MC Cheshire and TL Windus and AG Stack and A Navrotsky and BA Moyer and B Doughty and VS Bryantsev, ACS APPLIED MATERIALS & INTERFACES, 12, 16327-16341 (2020). (DOI: 10.1021/acsami.9b22902) (abstract)
Surveying the free energy landscape of clusters of attractive colloidal spheres, SH Huang and MJ Quevillon and S Kyhl and JK Whitmer, JOURNAL OF CHEMICAL PHYSICS, 152, 134901 (2020). (DOI: 10.1063/1.5144984) (abstract)
Double-shock-induced spall and recompression processes in copper, JN Wang and FC Wu and P Wang and AM He and HA Wu, JOURNAL OF APPLIED PHYSICS, 127, 135903 (2020). (DOI: 10.1063/1.5144567) (abstract)
A simple generalization of Prandtl-Tomlinson model to study nanoscale rolling friction, A Sircar and PK Patra, JOURNAL OF APPLIED PHYSICS, 127, 135102 (2020). (DOI: 10.1063/1.5143062) (abstract)
Atomic-level calculations and experimental study of dislocations in InSb, A Kumar and B Kedjar and YQ Su and L Thilly and IJ Beyerlein, JOURNAL OF APPLIED PHYSICS, 127, 135104 (2020). (DOI: 10.1063/1.5139285) (abstract)
Evolving structure-property relationships in metals with nonequilibrium concentrations of vacancies, SA Adibi and JW Wilkerson, JOURNAL OF APPLIED PHYSICS, 127, 135901 (2020). (DOI: 10.1063/5.0004014) (abstract)
Low-dimensional projection approach for efficient sampling of molecular recognition and polymer aggregation, H Nakata and CH Choi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 6953-6963 (2020). (DOI: 10.1039/c9cp06964j) (abstract)
Study on the Structure and Properties of High-Calcium Coal Ash in the High-Temperature Zone of a Blast Furnace: A Molecular Dynamics Simulation Investigation, CH Jiang and ZX Xiong and YH Bu and YL Yu and HH Yu and KJ Li and W Liang and JL Zhang and ZJ Liu and S Ren, JOM, 72, 2713-2720 (2020). (DOI: 10.1007/s11837-020-04154-z) (abstract)
Coexistence of Lipid Phases Stabilizes Interstitial Water in the Outer Layer of Mammalian Skin, CM MacDermaid and KW Hall and RH DeVane and ML Klein and G Fiorin, BIOPHYSICAL JOURNAL, 118, 1588-1601 (2020). (DOI: 10.1016/j.bpj.2020.01.044) (abstract)
Effect of Tip Roundness on the Nanoindentation of Fe Crystals, MC Zonana and CJ Ruestes and EM Bringa and HM Urbassek, TRIBOLOGY LETTERS, 68, 56 (2020). (DOI: 10.1007/s11249-020-01295-9) (abstract)
Molecular simulation of the shape deformation of a polymersome, K Chakraborty and W Shinoda and SM Loverde, SOFT MATTER, 16, 3234-3244 (2020). (DOI: 10.1039/c9sm02165e) (abstract)
Grand canonical inverse design of multicomponent colloidal crystals, NA Mahynski and RF Mao and E Pretti and VK Shen and J Mittal, SOFT MATTER, 16, 3187-3194 (2020). (DOI: 10.1039/c9sm02426c) (abstract)
Molecular Dynamics Study of Binary Nanodroplet Evaporation on a Heated Homogeneous Substrate, JJ Zhang and HB Huang and XY Lu, LANGMUIR, 36, 3439-3451 (2020). (DOI: 10.1021/acs.langmuir.0c00019) (abstract)
Molecular dynamics simulations of the mechanical behavior of alumina coated aluminum nanowires under tension and compression, Y Rosandi and HT Luu and HM Urbassek and N Gunkelmann, RSC ADVANCES, 10, 14353-14359 (2020). (DOI: 10.1039/d0ra01206h) (abstract)
Viscosity of molten CaO-K2O-SiO2 woody biomass ash slags in relation to structural characteristics from molecular dynamics simulation, C Ma and N Skoglund and M Carlborg and M Brostrom, CHEMICAL ENGINEERING SCIENCE, 215, 115464 (2020). (DOI: 10.1016/j.ces.2019.115464) (abstract)
Tortuosity of kerogen pore structure to gas diffusion at molecular- and nano-scales: A molecular dynamics simulation, J He and Y Ju and L Lammers and K Kulasinski and LG Zheng, CHEMICAL ENGINEERING SCIENCE, 215, 115460 (2020). (DOI: 10.1016/j.ces.2019.115460) (abstract)
Molecular Dynamics Study of Water Diffusivity in Graphene Nanochannels, ZX Zhao and RF Zhou and CZ Sun, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 41, 79 (2020). (DOI: 10.1007/s10765-020-02660-5) (abstract)
Structural changes and kinetics of shear banding in metallic glass composites, M Tercini and RGD Veiga and A Zuniga, JOURNAL OF ALLOYS AND COMPOUNDS, 819, 153046 (2020). (DOI: 10.1016/j.jallcom.2019.153046) (abstract)
Structure and dynamics of warm dense aluminum: a molecular dynamics study with density functional theory and deep potential, QR Liu and DH Lu and MH Chen, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 144002 (2020). (DOI: 10.1088/1361-648X/ab5890) (abstract)
Controlled fabrication of gold nanotip arrays by nanomolding-necking technology, GX Han and YP Wu and WD Yan and LQ Shui and XZ Jia and EL Gao and MQ Jiang and Z Liu, NANOTECHNOLOGY, 31, 144001 (2020). (DOI: 10.1088/1361-6528/ab62cb) (abstract)
The mechanism underlying silicon oxide based resistive random-access memory (ReRAM), YL Chen and MS Ho and WJ Lee and PF Chung and B Balraj and C Sivakumar, NANOTECHNOLOGY, 31, 145709 (2020). (DOI: 10.1088/1361-6528/ab62ca) (abstract)
Dynamics of liquid nanothreads: Fluctuation-driven instability and rupture, CX Zhao and DA Lockerby and JE Sprittles, PHYSICAL REVIEW FLUIDS, 5, 044201 (2020). (DOI: 10.1103/PhysRevFluids.5.044201) (abstract)
Interface of Hydrated Perfluorosulfonic Acid Electrolyte with a Platinum Catalyst: Structural Analyses with Dissipative Particle Dynamics Simulations, N Tajima and J Nara and T Ozawa and H Nitta and K Ohata and T Ohno, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 167, 064513 (2020). (DOI: 10.1149/1945-7111/ab7a0c) (abstract)
Heating-Rate and Particle-Size Effects on Melting Process of Au Nanoparticles, JX Chen and XF Fan and JL Liu and CZ Gu and YF Shi and DJ Singh and WT Zheng, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 7414-7420 (2020). (DOI: 10.1021/acs.jpcc.9b10769) (abstract)
Entropic Origin of the Attenuated Width of the Ice-Water Interface, S Mukherjee and B Bagchi, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 7334-7340 (2020). (DOI: 10.1021/acs.jpcc.0c02030) (abstract)
First-Principles Informed Atomistic-Scale Calculations of Equilibrium Energy Accommodation Coefficients for Aluminum-Noble Gas Systems, Pinki and P Kulkarni and DS Sundaram, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 7182-7195 (2020). (DOI: 10.1021/acs.jpcc.9b11394) (abstract)
Unraveling the Lithium Bis(trifluoromethanesulfonyl)imide (LiTFSI) Doping Mechanism of Regioregular Poly(3-hexylthiophene): Experimental and Theoretical Study, D Mombru and M Romero and R Faccio and AW Mombru, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 7061-7070 (2020). (DOI: 10.1021/acs.jpcc.0c00407) (abstract)
Soft-Mode Parameter as an Indicator for the Activation Energy Spectra in Metallic Glass, S Zhang and CY Liu and Y Fan and Y Yang and PF Guan, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 2781-2787 (2020). (DOI: 10.1021/acs.jpclett.0c00495) (abstract)
Chelation-Induced Reversal of Negative Cation Transference Number in Ionic Liquid Electrolytes, N Molinari and B Kozinsky, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 2676-2684 (2020). (DOI: 10.1021/acs.jpcb.0c01089) (abstract)
Pseudo-Optical Modes in Room-Temperature Ionic Liquids, VH Paschoal and MCC Ribeiro, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 2661-2667 (2020). (DOI: 10.1021/acs.jpcb.0c00890) (abstract)
Indirect-to-direct bandgap transition in bilayer InSe: roles of twistronics, P Kang, 2D MATERIALS, 7, 021002 (2020). (DOI: 10.1088/2053-1583/ab6707) (abstract)
Control of nanoscale material removal in diamond polishing by using iron at low temperature, N Yang and W Huang and DJ Lei, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 278, 116521 (2020). (DOI: 10.1016/j.jmatprotec.2019.116521) (abstract)
Removal of phenolic pollutants from wastewater streams using ionic liquids, OG Sas and PB Sanchez and B Gonzalez and A Dominguez, SEPARATION AND PURIFICATION TECHNOLOGY, 236, 116310 (2020). (DOI: 10.1016/j.seppur.2019.116310) (abstract)
Study of transmutation, gas production, and displacement damage in chromium for fusion neutron spectrum, M Rajput and R Srinivasan, ANNALS OF NUCLEAR ENERGY, 138, 107187 (2020). (DOI: 10.1016/j.anucene.2019.107187) (abstract)
Screening PIM-1 performance as a membrane for binary mixture separation of gaseous organic compounds, DM Anstine and AG Demidov and NF Mendez and WJ Morgan and CM Colina, JOURNAL OF MEMBRANE SCIENCE, 599, 117798 (2020). (DOI: 10.1016/j.memsci.2019.117798) (abstract)
Coherent phase decomposition in the Pd-H system, RB Schwarz and AK Khachaturyan and A Caro and MI Baskes and E Martinez, JOURNAL OF MATERIALS SCIENCE, 55, 4864-4882 (2020). (DOI: 10.1007/s10853-019-04179-z) (abstract)
Molecular dynamics simulation of strengthening dependence on precipitate Cr composition in Fe-15at.%Cr alloy, SA Ibrahim and QY Wang and Y Zhang and M Ado and GD Chung and MM Azeem, MICRON, 131, 102823 (2020). (DOI: 10.1016/j.micron.2020.102823) (abstract)
Free energy calculations by molecular simulations of deformed polymer glasses, GG Vogiatzis and LCA van Breemen and DN Theodorou and M Hutter, COMPUTER PHYSICS COMMUNICATIONS, 249, 107008 (2020). (DOI: 10.1016/j.cpc.2019.107008) (abstract)
Material removal and interactions between an abrasive and a SiC substrate: A molecular dynamics simulation study, VT Nguyen and TH Fang, CERAMICS INTERNATIONAL, 46, 5623-5633 (2020). (DOI: 10.1016/j.ceramint.2019.11.006) (abstract)
A map between excitation magnitude and critical stable temperature for screwing oscillators built on double-walled nanotubes, YW Lin and WG Jiang and QH Qin and SM Liao, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 118, 113943 (2020). (DOI: 10.1016/j.physe.2019.113943) (abstract)
Migration of oil/methane mixture in shale inorganic nano-pore throat: A molecular dynamics simulation study, YN Zhang and TM Fang and B Ding and WD Wang and YG Yan and Z Li and WY Guo and J Zhang, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 187, 106784 (2020). (DOI: 10.1016/j.petrol.2019.106784) (abstract)
Effects of different parameters on thermal and mechanical properties of aminated graphene/epoxy nanocomposites connected by covalent: A molecular dynamics study, HP Yu and ZH Tong and P Chen and AW Cai and F Qin, CURRENT APPLIED PHYSICS, 20, 510-518 (2020). (DOI: 10.1016/j.cap.2020.01.011) (abstract)
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Intrinsic fracture behavior of Mg-Y alloys, E Mak and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 035012 (2020). (DOI: 10.1088/1361-651X/ab76b3) (abstract)
Multiscale simulation of gas transport in mixed-matrix membranes with interfacial polymer rigidification, GM Monsalve-Bravo and RC Dutta and SK Bhatia, MICROPOROUS AND MESOPOROUS MATERIALS, 296, 109982 (2020). (DOI: 10.1016/j.micromeso.2019.109982) (abstract)
Influence of NO(2)(-)on the Microscopic Structure and Physical Properties of the Binary Nitrate Salts: a Molecular Dynamics Simulation Study, HO Ni and J Wu and Z Sun and GM Lu and JG Yu, JOURNAL OF THERMAL SCIENCE, 29, 464-476 (2020). (DOI: 10.1007/s11630-020-1226-1) (abstract)
Molecular dynamics simulation of nanoparticle effect on melting enthalpy of paraffin phase change material, CY Zhao and YB Tao and YS Yu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 150, 119382 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119382) (abstract)
MD-based design of bilayer graphene-hBN heterostructures: An insight into enhanced thermal transport, F Momeni and B Mehrafrooz and A Montazeri and A Rajabpour, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 150, 119282 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2019.119282) (abstract)
Evaluation of Cr Concentration Effect on Displacement Cascades in Fe-Cr Alloys with Piecewise Potential, XH Yang and Y Zheng and J Li, ACTA MECHANICA SOLIDA SINICA, 33, 239-250 (2020). (DOI: 10.1007/s10338-019-00131-5) (abstract)
Unified Effect of Dispersed Xe on the Thermal Conductivity of UO2 Predicted by Three Interatomic Potentials, WM Chen and XM Bai, JOM, 72, 1710-1718 (2020). (DOI: 10.1007/s11837-019-03985-9) (abstract)
Mechanical properties of nanoporous metallic glasses: Insights from large-scale atomic simulations, WH Lin and Y Teng and ZD Sha and SY Yuan and PS Branicio, INTERNATIONAL JOURNAL OF PLASTICITY, 127, 102657 (2020). (DOI: 10.1016/j.ijplas.2019.102657) (abstract)
Study of the plastic deformation mechanism of TRIP-TWIP high entropy alloys at the atomic level, M Bahramyan and RT Mousavian and D Brabazon, INTERNATIONAL JOURNAL OF PLASTICITY, 127, 102649 (2020). (DOI: 10.1016/j.ijplas.2019.102649) (abstract)
Molecular insights into the microstructure of ethanol/water binary mixtures confined within typical 2D nanoslits: The role of the adsorbed layers induced by different solid surfaces, Y Qin and NN Zhao and YD Zhu and YM Zhang and QW Gao and ZY Dai and YJ You and XH Lu, FLUID PHASE EQUILIBRIA, 509, 112452 (2020). (DOI: 10.1016/j.fluid.2019.112452) (abstract)
Structural failure of layered thermoelectric In4Se3-delta semiconductors is dominated by shear slippage, M Huang and GD Li and Q An and PC Zhai and WA Goddard, ACTA MATERIALIA, 187, 84-90 (2020). (DOI: 10.1016/j.actamat.2020.01.045) (abstract)
A continuum thermodynamic framework for grain boundary motion, I Chesser and TT Yu and C Deng and E Holm and B Runnels, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 137, 103827 (2020). (DOI: 10.1016/j.jmps.2019.103827) (abstract)
Coupling of sorption and deformation in soft nanoporous polymers: Molecular simulation and poromechanics, MY Chen and B Coasne and D Derome and J Carmeliet, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 137, 103830 (2020). (DOI: 10.1016/j.jmps.2019.103830) (abstract)
Epoxy resin thermo-mechanics and failure modes: Effects of cure and cross-linker length, SC Chowdhury and RM Elder and TW Sirk and JW Gillespie, COMPOSITES PART B-ENGINEERING, 186, 107814 (2020). (DOI: 10.1016/j.compositesb.2020.107814) (abstract)
Overcoming immiscibility toward bimetallic catalyst library, CP Yang and BH Ko and S Hwang and ZY Liu and YG Yao and W Luc and MJ Cui and AS Malkani and TY Li and XZ Wang and JQ Dai and BJ Xu and GF Wang and D Su and F Jiao and LB Hu, SCIENCE ADVANCES, 6, eaaz6844 (2020). (DOI: 10.1126/sciadv.aaz6844) (abstract)
Negative friction coefficient in microscale graphite/mica layered heterojunctions, BT Liu and J Wang and SJ Zhao and CY Qu and Y Liu and LR Ma and ZH Zhang and KH Liu and QS Zheng and M Ma, SCIENCE ADVANCES, 6, eaaz6787 (2020). (DOI: 10.1126/sciadv.aaz6787) (abstract)
Porous films from cyclic block copolymers, HJ Liu and HP Li and JY Yu and Y Jiang and YZ Liu, POLYMER JOURNAL, 52, 449-455 (2020). (DOI: 10.1038/s41428-019-0291-3) (abstract)
Using metadynamics to explore complex free-energy landscapes, G Bussi and A Laio, NATURE REVIEWS PHYSICS, 2, 200-212 (2020). (DOI: 10.1038/s42254-020-0153-0) (abstract)
Electric and antiferromagnetic chiral textures at multiferroic domain walls, JY Chauleau and T Chirac and S Fusil and V Garcia and W Akhtar and J Tranchida and P Thibaudeau and I Gross and C Blouzon and A Finco and M Bibes and B Dkhil and DD Khalyavin and P Manuel and V Jacques and N Jaouen and M Viret, NATURE MATERIALS, 19, 386-+ (2020). (DOI: 10.1038/s41563-019-0516-z) (abstract)
Two-dimensional halide perovskite lateral epitaxial heterostructures, EZ Shi and B Yuan and SB Shiring and Y Gao and Akriti and YF Guo and C Su and ML Lai and PD Yang and J Kong and BM Savoie and Y Yu and LT Dou, NATURE, 580, 614-+ (2020). (DOI: 10.1038/s41586-020-2219-7) (abstract)
Strain rate effects on tensile and compression behavior of nano- crystalline nanoporous gold: A molecular dynamic study, YO Yildiz and A Ahadi and M Kirca, MECHANICS OF MATERIALS, 143, 103338 (2020). (DOI: 10.1016/j.mechmat.2020.103338) (abstract)
Structure and kinetics of three-dimensional defects on the {10(1)over- bar2} twin boundary in magnesium: Atomistic and phase-field simulations, DE Spearot and V Taupin and K Dang and L Capolungo, MECHANICS OF MATERIALS, 143, 103314 (2020). (DOI: 10.1016/j.mechmat.2020.103314) (abstract)
The effect of crystal anisotropy and pre-existing defects on the incipient plasticity of FCC single crystals during nanoindentation, M Bagheripoor and R Klassen, MECHANICS OF MATERIALS, 143, 103311 (2020). (DOI: 10.1016/j.mechmat.2020.103311) (abstract)
Atomistic simulations of a helium bubble in silicon carbide, L Pizzagalli and ML David, JOURNAL OF NUCLEAR MATERIALS, 531, 151990 (2020). (DOI: 10.1016/j.jnucmat.2020.151990) (abstract)
Atomistic simulation study of clustering and evolution of irradiation- induced defects in zirconium, C Maxwell and J Pencer and E Torres, JOURNAL OF NUCLEAR MATERIALS, 531, 151979 (2020). (DOI: 10.1016/j.jnucmat.2019.151979) (abstract)
Machine learning surrogates for molecular dynamics simulations of soft materials, JCS Kadupitiya and FB Sun and G Fox and V Jadhao, JOURNAL OF COMPUTATIONAL SCIENCE, 42, 101107 (2020). (DOI: 10.1016/j.jocs.2020.101107) (abstract)
Atomistic insight into the microexplosion-accelerated oxidation process of molten aluminum nanoparticles, G Li and LL Niu and WZ Hao and Y Liu and CY Zhang, COMBUSTION AND FLAME, 214, 238-250 (2020). (DOI: 10.1016/j.combustflame.2019.12.027) (abstract)
ReaxFF molecular dynamics study on nitrogen-transfer mechanism in the hydropyrolysis process of lignite, JP Wang and YN Wang and GY Li and ZZ Ding and Q Lu and YH Liang, CHEMICAL PHYSICS LETTERS, 744, 137214 (2020). (DOI: 10.1016/j.cplett.2020.137214) (abstract)
Reversible crystalline-to-amorphous phase transformation in monolayer MoS2 under grazing ion irradiation, P Valerius and S Kretschmer and BV Senkovskiy and SL Wu and J Hall and A Herman and N Ehlen and M Ghorbani- Asl and A Gruneis and AV Krasheninnikov and T Michely, 2D MATERIALS, 7, 025005 (2020). (DOI: 10.1088/2053-1583/ab5df4) (abstract)
Influencing factors of droplet aggregation on hierarchical wedge-shaped functional surfaces, S Wang and ZL Peng and JJ Li and YZ Yang and C Wang and SH Chen, COMPUTATIONAL MATERIALS SCIENCE, 175, 109616 (2020). (DOI: 10.1016/j.commatsci.2020.109616) (abstract)
Computational homogenization of material surfaces: From atomistic ensimulations to continuum models, C Sievers and J Mosler and L Brendel and P Kurzeja, COMPUTATIONAL MATERIALS SCIENCE, 175, 109431 (2020). (DOI: 10.1016/j.commatsci.2019.109431) (abstract)
Importance of moderate size of pillars and dual-scale structures for stable superhydrophobic surfaces: A molecular dynamics simulation study, H Li and TY Yan, COMPUTATIONAL MATERIALS SCIENCE, 175, 109613 (2020). (DOI: 10.1016/j.commatsci.2020.109613) (abstract)
Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPS, J Guenole and WG Nohring and A Vaid and F Houlle and ZC Xie and A Prakash and E Bitzek, COMPUTATIONAL MATERIALS SCIENCE, 175, 109584 (2020). (DOI: 10.1016/j.commatsci.2020.109584) (abstract)
Volume and pressure of helium bubbles inside liquid Pb16Li. A molecular dynamics study, A Fraile and T Polcar, NUCLEAR FUSION, 60, 046018 (2020). (DOI: 10.1088/1741-4326/ab73c2) (abstract)
Element dependence of radiation-induced structural changes in metallic glasses, YF Wang and MF Li and L Yang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 533, 119933 (2020). (DOI: 10.1016/j.jnoncrysol.2020.119933) (abstract)
Multilayer in-plane graphene/hexagonal boron nitride heterostructures: Insights into the interfacial thermal transport properties, T Liang and M Zhou and P Zhang and P Yuan and DG Yang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 151, 119395 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119395) (abstract)
Intrinsic hydrophobicity of smectite basal surfaces quantitatively probed by molecular dynamics simulations, M Szczerba and AG Kalinichev and M Kowalik, APPLIED CLAY SCIENCE, 188, 105497 (2020). (DOI: 10.1016/j.clay.2020.105497) (abstract)
Study on chemical effects of H2O2 and glycine in the Copper CMP process using ReaxFF MD, XG Guo and S Yuan and YJ Gou and XL Wang and J Guo and ZJ Jin and RK Kang, APPLIED SURFACE SCIENCE, 508, 145262 (2020). (DOI: 10.1016/j.apsusc.2020.145262) (abstract)
Surface anchoring behavior of 5CB liquid crystal confined between iron surfaces: A molecular dynamics study, H Chen and CH Xu and GC Xiao and ZQ Chen and MD Yi and JJ Zhang, APPLIED SURFACE SCIENCE, 508, 145284 (2020). (DOI: 10.1016/j.apsusc.2020.145284) (abstract)
Vaporizable endoskeletal droplets via tunable interfacial melting transitions, G Shakya and SE Hoff and SY Wang and H Heinz and XY Ding and MA Borden, SCIENCE ADVANCES, 6, eaaz7188 (2020). (DOI: 10.1126/sciadv.aaz7188) (abstract)
Unveiling the predictive power of static structure in glassy systems, V Bapst and T Keck and A Grabska-Barwinska and C Donner and ED Cubuk and SS Schoenholz and A Obika and AWR Nelson and T Back and D Hassabis and P Kohli, NATURE PHYSICS, 16, 448-+ (2020). (DOI: 10.1038/s41567-020-0842-8) (abstract)
Microstructural Investigation of Plasma Sprayed Ceramic Coatings Using Peridynamics, V Guski and W Verestek and E Oterkus and S Schmauder, JOURNAL OF MECHANICS, 36, 183-196 (2020). (DOI: 10.1017/jmech.2019.58) (abstract)
Determination of atomic-scale structure and compressive behavior of solidified AlCxCoFeCuNi high entropy alloys, M Bahramyan and RT Mousavian and D Brabazon, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 171, 105389 (2020). (DOI: 10.1016/j.ijmecsci.2019.105389) (abstract)
A molecular dynamics study of nanoscale titanium nitrides formation in ferrite, YN Lv and D Chen, MODERN PHYSICS LETTERS B, 34, 2050099 (2020). (DOI: 10.1142/S0217984920500992) (abstract)
The Stokes-Einstein Relation for Non-spherical Molecular Liquids, N Ohtori and Y Kondo and K Shintani and T Murakami and T Nobuta and Y Ishii, CHEMISTRY LETTERS, 49, 379-382 (2020). (DOI: 10.1246/cl.200021) (abstract)
Constitutive description of skin dermis: Through analytical continuum and coarse-grained approaches for multi-scale understanding, A Pissarenko and CJ Ruestes and MA Meyers, ACTA BIOMATERIALIA, 106, 208-224 (2020). (DOI: 10.1016/j.actbio.2020.01.026) (abstract)
Brine-Oil Interfacial Tension Modeling: Assessment of Machine Learning Techniques Combined with Molecular Dynamics, A Kirch and YM Celaschi and JM de Almeida and CR Miranda, ACS APPLIED MATERIALS & INTERFACES, 12, 15837-15843 (2020). (DOI: 10.1021/acsami.9b22189) (abstract)
Thermal Rectification in Asymmetric Graphene/Hexagonal Boron Nitride van der Waals Heterostructures, XK Chen and M Pang and T Chen and D Du and KQ Chen, ACS APPLIED MATERIALS & INTERFACES, 12, 15517-15526 (2020). (DOI: 10.1021/acsami.9b22498) (abstract)
Force Fields with Fixed Bond Lengths and with Flexible Bond Lengths: Comparing Static and Dynamic Fluid Properties, M Fischer and G Bauer and J Gross, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 65, 1583-1593 (2020). (DOI: 10.1021/acs.jced.9b01031) (abstract)
Translocation of links through a pore: effects of link complexity and size, M Caraglio and E Orlandini and SG Whittington, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2020, 043203 (2020). (DOI: 10.1088/1742-5468/ab7a20) (abstract)
Ab initio calculations on oxygen vacancy defects in strained amorphous silica*, BH Zhou and FJ Zhang and X Liu and Y Song and X Zuo, CHINESE PHYSICS B, 29, 047103 (2020). (DOI: 10.1088/1674-1056/ab75db) (abstract)
Influence of external load on friction coefficient of Fe- polytetrafluoroethylene, XH Hao and D Pan and ZY Zhang and SQ Wang and YJ Gao and DP Gu, CHINESE PHYSICS B, 29, 046802 (2020). (DOI: 10.1088/1674-1056/ab7da0) (abstract)
Disordered hyperuniformity in two-dimensional amorphous silica, Y Zheng and L Liu and HQ Nan and ZX Shen and G Zhang and DY Chen and LX He and WX Xu and M Chen and Y Jiao and HL Zhuang, SCIENCE ADVANCES, 6, eaba0826 (2020). (DOI: 10.1126/sciadv.aba0826) (abstract)
Collective Motion of Atoms in a Superheated Crystal and a Supercooled Melt of a Simple Metal, GE Norman and DI Fleita, JETP LETTERS, 111, 245-250 (2020). (DOI: 10.1134/S0021364020040104) (abstract)
Disorderly Conduct of Benzamide IV: Crystallographic and Computational Analysis of High Entropy Polymorphs of Small Molecules, N Fellah and AG Shtukenberg and EJ Chan and L Vogt-Maranto and WQ Xu and C Li and ME Tuckerman and B Kahr and MD Ward, CRYSTAL GROWTH & DESIGN, 20, 2670-2682 (2020). (DOI: 10.1021/acs.cgd.0c00096) (abstract)
New Insights into the Role of Portlandite in the Cement System: Elastic Anisotropy, Thermal Stability, and Structural Compatibility with C-S-H, Q Zheng and JY Jiang and GY Xu and J Yu and LP Tang and SF Li, CRYSTAL GROWTH & DESIGN, 20, 2477-2488 (2020). (DOI: 10.1021/acs.cgd.9b01644) (abstract)
Conformational and Nonconformational Polymorphism in 4 '-Hydroxyvalerophenone: A Structure-Energetics-Dynamics Perspective, RG Simoes and CSD Lopes and MFM Piedade and CES Bernardes and HP Diogo and MEM da Piedade, CRYSTAL GROWTH & DESIGN, 20, 2321-2336 (2020). (DOI: 10.1021/acs.cgd.9b01481) (abstract)
Direct Atomic Simulations of Facet Formation and Equilibrium Shapes of SiC Nanoparticles, HA Sveinsson and A Hafreager and RK Kalia and A Nakano and P Vashishta and A Malthe-Sorenssen, CRYSTAL GROWTH & DESIGN, 20, 2147-2152 (2020). (DOI: 10.1021/acs.cgd.9b00612) (abstract)
Laser-engineered heavy hydrocarbons: Old materials with new opportunities, X Zang and C Jian and S Ingersoll and HS Li and JJ Adams and Z Lu and N Ferralis and JC Grossman, SCIENCE ADVANCES, 6, eaaz5231 (2020). (DOI: 10.1126/sciadv.aaz5231) (abstract)
Graphene reinforced carbon fibers, Z Gao and JD Zhu and S Rajabpour and K Joshi and M Kowalik and B Croom and Y Schwab and LW Zhang and C Bumgardner and KR Brown and D Burden and JW Klett and ACT van Duin and LV Zhigilei and XD Li, SCIENCE ADVANCES, 6, eaaz4191 (2020). (DOI: 10.1126/sciadv.aaz4191) (abstract)
Actin modulates shape and mechanics of tubular membranes, A Allard and M Bouzid and T Betz and C Simon and M Abou-Ghali and J Lemiere and F Valentino and J Manzi and F Brochard-Wyart and K Guevorkian and J Plastino and M Lenz and C Campillo and C Sykes, SCIENCE ADVANCES, 6, eaaz3050 (2020). (DOI: 10.1126/sciadv.aaz3050) (abstract)
Strength of Graphene-Coated Ni Bi-Crystals: A Molecular Dynamics Nano- Indentation Study, VH Vardanyan and HM Urbassek, MATERIALS, 13, 1683 (2020). (DOI: 10.3390/ma13071683) (abstract)
The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study, L Kahle and X Cheng and T Binninger and SD Lacey and A Marcolongo and F Zipoli and E Gilardi and C Villevieille and M El Kazzi and N Marzari and D Pergolesi, SOLID STATE IONICS, 347, 115226 (2020). (DOI: 10.1016/j.ssi.2020.115226) (abstract)
Probing the Interfacial Behavior of Type IIIa Binary Mixtures Along the Three-Phase Line Employing Molecular Thermodynamics, G Alonso and G Chaparro and M Cartes and EA Muller and A Mejia, MOLECULES, 25, 1499 (2020). (DOI: 10.3390/molecules25071499) (abstract)
Lignin solvation by ionic liquids: The role of cation, J Zubeltzu and E Formoso and E Rezabal, JOURNAL OF MOLECULAR LIQUIDS, 303, 112588 (2020). (DOI: 10.1016/j.molliq.2020.112588) (abstract)
Theoretical-experimental evaluation of rheological behavior of asphaltene solutions in toluene and p-xylene: Effect of the additional methyl group, I Moncayo-Riascos and E Taborda and BA Hoyos and CA Franco and FB Cortes, JOURNAL OF MOLECULAR LIQUIDS, 303, 112664 (2020). (DOI: 10.1016/j.molliq.2020.112664) (abstract)
Thermophysical properties of simple molecular liquid mixtures: On the limitations of some force fields, AWS Hamani and JP Bazile and H Hoang and HT Luc and JL Daridon and G Galliero, JOURNAL OF MOLECULAR LIQUIDS, 303, 112663 (2020). (DOI: 10.1016/j.molliq.2020.112663) (abstract)
Coincident Correlation between Vibrational Dynamics and Primary Relaxation of Polymers with Strong or Weak Johari-Goldstein Relaxation, A Tripodo and F Puosi and M Malvaldi and S Capaccioli and D Leporini, POLYMERS, 12, 761 (2020). (DOI: 10.3390/polym12040761) (abstract)
Calculation of Surface Properties of Cubic and Hexagonal Crystals through Molecular Statics Simulations, ZH Tang and Y Chen and W Ye, CRYSTALS, 10, 329 (2020). (DOI: 10.3390/cryst10040329) (abstract)
Dynamics studies of diglycine scattering from highly oriented pyrolytic graphite(dagger), LS Zhou and YQ Wang and H Guo, CHINESE JOURNAL OF CHEMICAL PHYSICS, 33, 196-202 (2020). (DOI: 10.1063/1674-0068/cjcp2001013) (abstract)
Ideal Oscillation of a Hydrogenated Deformable Rotor in a Gigahertz Rotation-Translation Nanoconverter at Low Temperatures, B Song and J Shi and JB Wang and JH Shen and K Cai, SENSORS, 20, 1969 (2020). (DOI: 10.3390/s20071969) (abstract)
Tungsten migration energy barriers for surface diffusion: a parameterization for KMC simulations, V Jansson and A Kyritsakis and S Vigonski and E Baibuz and V Zadin and A Aabloo and F Djurabekova, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 035011 (2020). (DOI: 10.1088/1361-651X/ab7151) (abstract)
Molecular dynamics studies on the strength and ductility of symmetric thermally welded joints, I Aggarwal and S Paul and NK Sinha and S Basu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 035001 (2020). (DOI: 10.1088/1361-651X/ab6a44) (abstract)
Two-Phase Equilibrium Conditions in Nanopores, MT Rauter and O Galteland and M Erdos and OA Moultos and TJH Vlugt and SK Schnell and D Bedeaux and S Kjelstrup, NANOMATERIALS, 10, 608 (2020). (DOI: 10.3390/nano10040608) (abstract)
Effects of crystal orientation and temperature on the deformation mechanism and mechanical property of Cu nanowire, WW Pang and SY Yu and ZJ Lin and YZ Zhao and FX Yin, MICRO & NANO LETTERS, 15, 261-265 (2020). (DOI: 10.1049/mnl.2019.0559) (abstract)
Protic vs aprotic ionic liquid for CO2 fixation: A simulation study, WZ Sun and MC Wang and YQ Zhang and WL Ding and F Huo and L Wei and HY He, GREEN ENERGY & ENVIRONMENT, 5, 183-194 (2020). (DOI: 10.1016/j.gee.2020.04.004) (abstract)
Computer Study of Silicene Applicability in Electrochemical Devices, AE Galashev and KA Ivanichkina, JOURNAL OF STRUCTURAL CHEMISTRY, 61, 659-667 (2020). (DOI: 10.1134/S0022476620040204) (abstract)
Carbide effects on tensile deformation behavior of 001 symmetric tilt grain boundaries in bcc Fe, KM Wang and HY Jing and LY Xu and YD Han and L Zhao and WY Hu and HQ Deng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 035006 (2020). (DOI: 10.1088/1361-651X/ab6ec7) (abstract)
Efficient machine-learning based interatomic potentialsfor exploring thermal conductivity in two-dimensional materials, B Mortazavi and EV Podryabinkin and IS Novikov and S Roche and T Rabczuk and XY Zhuang and AV Shapeev, JOURNAL OF PHYSICS-MATERIALS, 3, 02LT02 (2020). (DOI: 10.1088/2515-7639/ab7cbb) (abstract)
Is excess faster than deficient? A molecular-dynamics study of oxygen- interstitial and oxygen-vacancy diffusion in CeO2, SP Waldow and RA De Souza, JOURNAL OF PHYSICS-ENERGY, 2, 024001 (2020). (DOI: 10.1088/2515-7655/ab5cfd) (abstract)
A Molecular Dynamics Study of Soaking During Enhanced Oil Recovery in Shale Organic Pores, F Perez and D Devegowda, SPE JOURNAL, 25, 832-841 (2020). (abstract)
Morphology and surface properties of Cu thin film on Si (001), H Mes- adi and Y Lachtioui and K Saadouni and M Mazroui, THIN SOLID FILMS, 698, 137853 (2020). (DOI: 10.1016/j.tsf.2020.137853) (abstract)
Reconciling computational and experimental trends in the temperature dependence of the interfacial mobility of polymer films, WG Zhang and FW Starr and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 152, 124703 (2020). (DOI: 10.1063/1.5144262) (abstract)
Insight into the interface between Fe3O4 (001) surface and water overlayers through multiscale molecular dynamics simulations, HS Liu and E Bianchetti and P Siani and C Di Valentin, JOURNAL OF CHEMICAL PHYSICS, 152, 124711 (2020). (DOI: 10.1063/1.5140268) (abstract)
Role of grain boundary structure on diffusion and dissolution during Ni/Al nanolaminate combustion, B Witbeck and DE Spearot, JOURNAL OF APPLIED PHYSICS, 127, 125111 (2020). (DOI: 10.1063/5.0002036) (abstract)
Tuning martensitic transformations via coherent second phases in nanolaminates using free energy landscape engineering, S Desai and ST Reeve and KG Vishnu and A Strachan, JOURNAL OF APPLIED PHYSICS, 127, 125112 (2020). (DOI: 10.1063/1.5145008) (abstract)
Self-diffusion of nanoscale particles with hard and soft sphere models, HW Sun and YH Wang, COLLOID AND POLYMER SCIENCE, 298, 579-585 (2020). (DOI: 10.1007/s00396-020-04643-2) (abstract)
Microscopic Insights into the Formation of Methane Hydrate in the Absence/Presence of Electrolyte Ions, TS Liu and N Liu and LT Chen, CHEMISTRYSELECT, 5, 3508-3517 (2020). (DOI: 10.1002/slct.201904693) (abstract)
Exfoliation and re-aggregation mechanisms of black phosphorus: A molecular dynamics study, I Benabdallah and A Kara and M Benaissa, APPLIED SURFACE SCIENCE, 507, 144826 (2020). (DOI: 10.1016/j.apsusc.2019.144826) (abstract)
Coupled molecular dynamics-Monte Carlo modeling of gold nanowire surface fasteners, AR Alian and E Mahdi and SA Meguid, APPLIED SURFACE SCIENCE, 507, 145183 (2020). (DOI: 10.1016/j.apsusc.2019.145183) (abstract)
Thermal conductivity and its relation to atomic structure for symmetrical tilt grain boundaries in silicon, J Hickman and Y Mishin, PHYSICAL REVIEW MATERIALS, 4, 033405 (2020). (DOI: 10.1103/PhysRevMaterials.4.033405) (abstract)
Modeling of epitaxial film growth of C-60 revisited, W Janke and T Speck, PHYSICAL REVIEW B, 101, 125427 (2020). (DOI: 10.1103/PhysRevB.101.125427) (abstract)
Bouncing of Hydroxylated Silica Nanoparticles: an Atomistic Study Based on REAX Potentials, ML Nietiadi and Y Rosandi and HM Urbassek, NANOSCALE RESEARCH LETTERS, 15, 67 (2020). (DOI: 10.1186/s11671-020-03296-y) (abstract)
Enhancement of WSe2 FET Performance Using Low-Temperature Annealing, Z Islam and A Kozhakhmetov and J Robinson and A Haque, JOURNAL OF ELECTRONIC MATERIALS, 49, 3770-3779 (2020). (DOI: 10.1007/s11664-020-08087-w) (abstract)
Electronic structure, ion diffusion and cation doping in the Na4VO(PO4)(2) compound as a cathode material for Na-ion batteries, PA Aparicio and NH de Leeuw, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 6653-6659 (2020). (DOI: 10.1039/c9cp05559b) (abstract)
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Enhancement of toughness of SiC through compositing SiC-Al interpenetrating phase composites, L Xie and TW Sun and CW He and JC Deng and HG Yi and X Yang and Q Qin and Q Peng, NANOTECHNOLOGY, 31, 135706 (2020). (DOI: 10.1088/1361-6528/ab6468) (abstract)
Reverse Janssen Effect in Narrow Granular Columns, S Mahajan and M Tennenbaum and SN Pathak and D Baxter and XC Fan and P Padilla and C Anderson and A Fernandez-Nieves and MP Ciamarra, PHYSICAL REVIEW LETTERS, 124, 128002 (2020). (DOI: 10.1103/PhysRevLett.124.128002) (abstract)
Tunable macroscale structural superlubricity in two-layer graphene via strain engineering, C Androulidakis and EN Koukaras and G Paterakis and G Trakakis and C Galiotis, NATURE COMMUNICATIONS, 11, 1595 (2020). (DOI: 10.1038/s41467-020-15446-y) (abstract)
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Effect of pore solution calcium and substrate calcium on PMMA/cement paste interface during early stages of hydration, AK Nagesh and NK Ilango and A Alex and P Ghosh, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 4664-4677 (2020). (DOI: 10.1111/jace.17104) (abstract)
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Lattice distortion effect on elastic anisotropy of high entropy alloys, CC Yen and GR Huang and YC Tan and HW Yeh and DJ Luo and KT Hsieh and EW Huang and JW Yeh and SJ Lin and CC Wang and CL Kuo and SY Chang and YC Lo, JOURNAL OF ALLOYS AND COMPOUNDS, 818, 152876 (2020). (DOI: 10.1016/j.jallcom.2019.152876) (abstract)
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Revisiting the breakdown of Stokes-Einstein relation in glass-forming liquids with machine learning, ZW Wu and RZ Li, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 63, 276111 (2020). (DOI: 10.1007/s11433-020-1539-4) (abstract)
Optimization Method for Grooved Surface Structures Regarding the Evaporation Heat Transfer of Ultrathin Liquid Films at the Nanoscale, Q Cao and Z Cui and W Shao, LANGMUIR, 36, 2802-2815 (2020). (DOI: 10.1021/acs.langmuir.9b03989) (abstract)
Why Do Elastin-Like Polypeptides Possibly Have Different Solvation Behaviors in Water-Ethanol and Water-Urea Mixtures?, YN Zhao and MK Singh and K Kremer and R Cortes-Huerto and D Mukherji, MACROMOLECULES, 53, 2101-2110 (2020). (DOI: 10.1021/acs.macromol.9b02123) (abstract)
Characteristic Time and Length Scales in Melts of Kremer-Grest Bead- Spring Polymers with Wormlike Bending Stiffness, C Svaneborg and R Everaers, MACROMOLECULES, 53, 1917-1941 (2020). (DOI: 10.1021/acs.macromol.9b02437) (abstract)
Kremer-Grest Models for Commodity Polymer Melts: Linking Theory, Experiment, and Simulation at the Kuhn Scale, R Everaers and HA Karimi- Varzaneh and F Fleck and N Hojdis and C Svaneborg, MACROMOLECULES, 53, 1901-1916 (2020). (DOI: 10.1021/acs.macromol.9b02428) (abstract)
Ultrasensitive detection of nucleic acids using deformed graphene channel field effect biosensors, MT Hwang and M Heiranian and Y Kim and S You and J Leem and A Taqieddin and V Faramarzi and YH Jing and I Park and AM van der Zande and S Nam and NR Aluru and R Bashir, NATURE COMMUNICATIONS, 11, 1543 (2020). (DOI: 10.1038/s41467-020-15330-9) (abstract)
Evolution of internal granular structure at the flow-arrest transition, I Srivastava and JB Lechman and GS Grest and LE Silbert, GRANULAR MATTER, 22, 41 (2020). (DOI: 10.1007/s10035-020-1003-6) (abstract)
Spatially-varying inversion near grain boundaries in MgAl2O4 spinel, BP Uberuaga and R Perriot, RSC ADVANCES, 10, 11737-11742 (2020). (DOI: 10.1039/d0ra00700e) (abstract)
Synergetic Evolution of Sacrificial Bonds and Strain-Induced Defects Facilitating Large Deformation of the Bi2Te3 Semiconductor, B Huang and GD Li and B Duan and PC Zhai and WA Goddard, ACS APPLIED ENERGY MATERIALS, 3, 3042-3048 (2020). (DOI: 10.1021/acsaem.0c00149) (abstract)
Decorated Dislocations against Phonon Propagation for Thermal Management, S Giaremis and J Kioseoglou and P Desmarchelier and A Tanguy and M Isaiev and I Belabbas and P Komninou and K Termentzidis, ACS APPLIED ENERGY MATERIALS, 3, 2682-2694 (2020). (DOI: 10.1021/acsaem.9b02368) (abstract)
Amphiphilic PVCL/TBCHA microgels: From synthesis to characterization in a highly selective solvent, RA Gumerov and E Gau and WJ Xu and A Melle and SA Filippov and AS Sorokina and NA Wolter and A Pich and II Potemkin, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 564, 344-356 (2020). (DOI: 10.1016/j.jcis.2019.12.123) (abstract)
Understanding attenuated solvent reorganization energies near electrode interfaces, AM Limaye and W Ding and AP Willard, JOURNAL OF CHEMICAL PHYSICS, 152, 114706 (2020). (DOI: 10.1063/5.0003428) (abstract)
An atomistic study of shear-band formation during cutting of metallic glasses, KE Avila and S Kuchemann and IA Alhafez and HM Urbassek, JOURNAL OF APPLIED PHYSICS, 127, 115101 (2020). (DOI: 10.1063/1.5141336) (abstract)
Stretching and breaking of PEO nanofibres. A classical force field and ab initio simulation study, E Bering and AS de Wijn, SOFT MATTER, 16, 2736-2752 (2020). (DOI: 10.1039/d0sm00089b) (abstract)
Field-enhanced selectivity in nanoconfined ionic transport, K Zhou and ZP Xu, NANOSCALE, 12, 6512-6521 (2020). (DOI: 10.1039/c9nr10731b) (abstract)
Impact of intrinsic framework flexibility for selective adsorption of sarin in non-aqueous solvents using metal-organic frameworks, J Park and M Agrawal and DFS Gallis and JA Harvey and JA Greathouse and DS Sholl, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 6441-6448 (2020). (DOI: 10.1039/c9cp06788d) (abstract)
Water plays a dynamical role in a hydrogen-bonded, hexameric supramolecular assembly, A Katiyar and JCF Sovierzoski and PB Calio and AA Vartia and WH Thompson, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 6167-6175 (2020). (DOI: 10.1039/c9cp06874k) (abstract)
The antibacterial activity of p-tert-butylcalix6arene and its effect on a membrane model: molecular dynamics and Langmuir film studies, EC Wrobel and LS de Lara and TAS Carmo and P Castellen and M Lazzarotto and SR de Lazaro and AC Camilo and L Caseli and R Schmidt and CE DeWolf and K Wohnrath, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 6154-6166 (2020). (DOI: 10.1039/d0cp00432d) (abstract)
Phonon coupling induced thermophoresis of water confined in a carbon nanotube, R Rajegowda and A Anandankrishnan and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 6081-6085 (2020). (DOI: 10.1039/d0cp00048e) (abstract)
Molecular dynamics simulation on the formation and development of interlayer dislocations in bilayer graphene, L Yang and H Xu and KH Liu and DY Gao and YF Huang and Q Zhou and ZJ Wu, NANOTECHNOLOGY, 31, 125704 (2020). (DOI: 10.1088/1361-6528/ab5c7e) (abstract)
Dynamics of water confined in a graphene nanochannel: dependence of friction on graphene chirality, L Yang and YJ Guo, NANOTECHNOLOGY, 31, 235702 (2020). (DOI: 10.1088/1361-6528/ab76f3) (abstract)
Predicting densities and elastic moduli of SiO2-based glasses by machine learning, YJ Hu and G Zhao and MF Zhang and B Bin and T Del Rose and Q Zhao and Q Zu and Y Chen and XK Sun and M de Jong and L Qi, NPJ COMPUTATIONAL MATERIALS, 6, 25 (2020). (DOI: 10.1038/s41524-020-0291-z) (abstract)
Molecular dynamics simulation of sintering of Cu and Au nanoparticles, ZJ Wu and MX Li and S Tian and LX Zhang, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 34, 2050049 (2020). (DOI: 10.1142/S0217979220500496) (abstract)
The effects of yttrium on the {10-12} twinning behaviour in magnesium alloys: a molecular dynamics study, YC Dou and H Luo and J Zhang, PHILOSOPHICAL MAGAZINE LETTERS, 100, 224-234 (2020). (DOI: 10.1080/09500839.2020.1742939) (abstract)
Linking local connectivity to atomic-scale relaxation dynamics in metallic glass-forming systems, ZW Wu and WH Wang, ACTA PHYSICA SINICA, 69, 066101 (2020). (DOI: 10.7498/aps.69.20191870) (abstract)
Structure and Conformation of a Crystalline P3HT Film Adsorbed on an Alkanethiol Self-Assembled Monolayer Deposited on Gold, EN Skountzos and F von Wrochem and VG Mavrantzas, MACROMOLECULAR THEORY AND SIMULATIONS, 29, 2000010 (2020). (DOI: 10.1002/mats.202000010) (abstract)
Interfacial Concentration Effect Facilitates Heterogeneous Nucleation from Solution, D McKechnie and S Anker and S Zahid and PA Mulheran and J Sefcik and K Johnston, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 2263-2271 (2020). (DOI: 10.1021/acs.jpclett.0c00540) (abstract)
Hydration and reaction mechanisms on sodium silicate glass surfaces from molecular dynamics simulations with reactive force fields, TS Mahadevan and JC Du, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 3676-3690 (2020). (DOI: 10.1111/jace.17059) (abstract)
Effects of Anion on Liquid Structures of Ionic Liquids at Graphene Electrode Interface Analyzed by Molecular Dynamics Simulations, S Tsuzuki and T Nakamura and T Morishita and W Shinoda and S Seki and Y Umebayashi and K Ueno and K Dokko and M Watanabe, BATTERIES & SUPERCAPS, 3, 658-667 (2020). (DOI: 10.1002/batt.201900197) (abstract)
Interplay between Confinement and Drag Forces Determine the Fate of Amyloid Fibrils, KB Smith and M Wehrli and A Japaridze and S Assenza and C Dekker and R Mezzenga, PHYSICAL REVIEW LETTERS, 124, 118102 (2020). (DOI: 10.1103/PhysRevLett.124.118102) (abstract)
Impacts of Functional Group Substitution and Pressure on the Thermal Conductivity of ZIF-8, PH Ying and J Zhang and X Zhang and Z Zhong, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 6274-6283 (2020). (DOI: 10.1021/acs.jpcc.0c00597) (abstract)
Influence of Polarizability on the Prediction of the Electrical Double Layer Structure in a Clay Mesopore: A Molecular Dynamics Study, S Le Crom and C Tournassat and JC Robinet and V Marry, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 6221-6232 (2020). (DOI: 10.1021/acs.jpcc.0c00190) (abstract)
Modeling the Oxidative Aging Kinetics and Pathways of Asphalt: A ReaxFF Molecular Dynamics Study, DL Hu and XY Gu and BY Cui and JZ Pei and QP Zhang, ENERGY & FUELS, 34, 3601-3613 (2020). (DOI: 10.1021/acs.energyfuels.9b03740) (abstract)
Stabilizing mechanism of single-atom catalysts on a defective carbon surface, LP Wu and SL Hu and WS Yu and SP Shen and T Li, NPJ COMPUTATIONAL MATERIALS, 6, 23 (2020). (DOI: 10.1038/s41524-020-0292-y) (abstract)
Nonadiabatic effects and excitonlike states during the insulator-to- metal transition in warm dense hydrogen, ID Fedorov and ND Orekhov and VV Stegailov, PHYSICAL REVIEW B, 101, 100101 (2020). (DOI: 10.1103/PhysRevB.101.100101) (abstract)
Elevated Temperature Compression Behavior of Al-Cu50Zr50 Nano- laminates, P Gupta and K Vaduganathan and N Yedla, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 73, 1579-1585 (2020). (DOI: 10.1007/s12666-020-01933-9) (abstract)
Hydrogen-modified interaction between lattice dislocations and grain boundaries by atomistic modelling, JQ Li and C Lu and LQ Pei and C Zhang and R Wang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 9174-9187 (2020). (DOI: 10.1016/j.ijhydene.2020.01.103) (abstract)
Graphene Supported MoS2 Structures with High Defect Density for an Efficient HER Electrocatalysts, J Joyner and EF Oliveira and H Yamaguchi and K Kato and S Vinod and DS Galvao and D Salpekar and S Roy and U Martinez and CS Tiwary and S Ozden and PM Ajayan, ACS APPLIED MATERIALS & INTERFACES, 12, 12629-12638 (2020). (DOI: 10.1021/acsami.9b17713) (abstract)
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Thermal Stability of pi-Conjugated n-Ethylene-Glycol-Terminated Quaterthiophene Oligomers: A Computational and Experimental Study, M Misra and ZW Liu and BX Dong and SN Patel and PF Nealey and CK Ober and FA Escobedo, ACS MACRO LETTERS, 9, 295-300 (2020). (DOI: 10.1021/acsmacrolett.9b00935) (abstract)
Anomalous behavior of fluid flow through thin carbon nanotubes, M Rezaee and H Ghassemi, THEORETICAL AND COMPUTATIONAL FLUID DYNAMICS, 34, 177-186 (2020). (DOI: 10.1007/s00162-020-00521-3) (abstract)
Molecular dynamics simulation of polystyrene copolymer with octyl short-chain branches in toluene, S Rasouli and MR Moghbeli and SJ Nikkhah, JOURNAL OF MOLECULAR MODELING, 26 (2020). (DOI: 10.1007/s00894-020-4339-2) (abstract)
A non-equilibrium molecular dynamics study of subcritical, supercritical and transcritical mixing of liquid-gas systems, F Rahmani and T Weathers and A Hosangadi and YC Chiew, CHEMICAL ENGINEERING SCIENCE, 214, 115424 (2020). (DOI: 10.1016/j.ces.2019.115424) (abstract)
Effect of temperature on the viscoelastic damage behaviour of nanoparticle/epoxy nanocomposites: Constitutive modelling and experimental validation, R Unger and B Arash and W Exner and R Rolfes, POLYMER, 191, 122265 (2020). (DOI: 10.1016/j.polymer.2020.122265) (abstract)
In silico study of bio-based epoxy precursors for sustainable and renewable thermosets, B Demir, POLYMER, 191, 122253 (2020). (DOI: 10.1016/j.polymer.2020.122253) (abstract)
Effect of relative tool sharpness on subsurface damage and material recovery in nanometric cutting of mono-crystalline silicon: A molecular dynamics approach, SNA Kalkhoran and M Vahdati and J Yan, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 108, 104868 (2020). (DOI: 10.1016/j.mssp.2019.104868) (abstract)
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Mechanistic understanding of the adsorption of natural organic matter by heated aluminum oxide particles (HAOPs) via molecular dynamics simulation, YQ Ma and S Velioglu and MB Tanis-Kanbur and R Wang and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 598, 117651 (2020). (DOI: 10.1016/j.memsci.2019.117651) (abstract)
Investigations on different two-dimensional materials as slit membranes for enhanced desalination, EYM Ang and TY Ng and J Yeo and RM Lin and ZS Liu and KR Geethalakshmi, JOURNAL OF MEMBRANE SCIENCE, 598, 117653 (2020). (DOI: 10.1016/j.memsci.2019.117653) (abstract)
A survey of the crystallography-dependency of twist grain boundary mobility in Al based on atomistic simulations, L Yang and CM Lai and SY Li, MATERIALS LETTERS, 263, 127293 (2020). (DOI: 10.1016/j.matlet.2019.127293) (abstract)
Effects of temperature and alloying content on the phase transformation and {10(1)over-bar1} twinning in Zr during rolling, XL An and H Zhang and S Ni and XQ Ou and XZ Liao and M Song, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 41, 76-80 (2020). (DOI: 10.1016/j.jmst.2019.09.022) (abstract)
The critical role of the interaction potential and simulation protocol for the structural and mechanical properties of sodosilicate glasses, Z Zhang and S Ispas and W Kob, JOURNAL OF NON-CRYSTALLINE SOLIDS, 532, 119895 (2020). (DOI: 10.1016/j.jnoncrysol.2020.119895) (abstract)
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The role of incoherent interface in evading strength-ductility trade- off dilemma of Ti2AlN/TiAl composite: A combined in-situ TEM and atomistic simulations, XL Han and P Liu and DL Sun and Q Wang, COMPOSITES PART B-ENGINEERING, 185, 107794 (2020). (DOI: 10.1016/j.compositesb.2020.107794) (abstract)
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Parametrizing hydrogen bond interactions in dissipative particle dynamics simulations: The case of water, methanol and their binary mixtures, G Kacar and G de With, JOURNAL OF MOLECULAR LIQUIDS, 302, 112581 (2020). (DOI: 10.1016/j.molliq.2020.112581) (abstract)
Dielectric properties of the pore solution in cement-based materials, T Honorio and T Bore and F Benboudjema and E Vourc'h and M Ferhat, JOURNAL OF MOLECULAR LIQUIDS, 302, 112548 (2020). (DOI: 10.1016/j.molliq.2020.112548) (abstract)
Phonon thermal conductivity reduction in silicene nanotubes with isotope substitution, XD Yu and HP Li and JS Zhou, RSC ADVANCES, 10, 10752-10757 (2020). (DOI: 10.1039/d0ra00834f) (abstract)
Molecular dynamics study of damage nearby silicon surface bombarded by energetic carbon ions, GY Liang and HW Zhong and SJ Zhang and MF Xu and SC Kuang and JH Ren and N Zhang and S Yan and X Yu and GE Remnev and XY Le, SURFACE & COATINGS TECHNOLOGY, 385, 125350 (2020). (DOI: 10.1016/j.surfcoat.2020.125350) (abstract)
Dynamic mechanical contact behaviours of amorphous nanoparticles subjected to high-speed impact, WF Sun and J Jiang and PW Chen, POWDER TECHNOLOGY, 364, 689-697 (2020). (DOI: 10.1016/j.powtec.2020.02.030) (abstract)
Modelling mineral slurries using coupled discrete element method and smoothed particle hydrodynamics, DL Wu and W Chen and D Glowinski and C Wheeler, POWDER TECHNOLOGY, 364, 553-561 (2020). (DOI: 10.1016/j.powtec.2020.02.011) (abstract)
Engineered superhydrophilicity and superhydrophobicity of graphene- nanoplatelet coatings via thermal treatment, CS Lim and TC Kueh and AK Soh and YM Hung, POWDER TECHNOLOGY, 364, 88-97 (2020). (DOI: 10.1016/j.powtec.2020.01.070) (abstract)
On the shear dilation of polycrystalline lubricant films in boundary lubricated contacts, RG Xu and Y Xiang and S Papanikolaou and YS Leng, JOURNAL OF CHEMICAL PHYSICS, 152, 104708 (2020). (DOI: 10.1063/1.5144296) (abstract)
New interaction potentials for borate glasses with mixed network formers, S Sundararaman and LP Huang and S Ispas and W Kob, JOURNAL OF CHEMICAL PHYSICS, 152, 104501 (2020). (DOI: 10.1063/1.5142605) (abstract)
Dielectric function of hybrid perovskites at finite temperature investigated by classical molecular dynamics, A Mattoni and C Caddeo, JOURNAL OF CHEMICAL PHYSICS, 152, 104705 (2020). (DOI: 10.1063/1.5133064) (abstract)
Liquid exfoliation of multilayer graphene in sheared solvents: A molecular dynamics investigation, S Gravelle and C Kamal and L Botto, JOURNAL OF CHEMICAL PHYSICS, 152, 104701 (2020). (DOI: 10.1063/1.5141515) (abstract)
Surface softening in palladium nanoparticles: effects of a capping agent on vibrational properties, L Rebuffi and B Mukherjee and S Siboni and APP Young and BPP Williams and CK Tsung and P Scardi, NANOSCALE, 12, 5876-5887 (2020). (DOI: 10.1039/d0nr00182a) (abstract)
Steady-state rheology and structure of soft hybrid mixtures of liquid crystals and magnetic nanoparticles, GP Shrivastav and HN Siboni and SHL Klapp, SOFT MATTER, 16, 2516-2527 (2020). (DOI: 10.1039/c9sm02080b) (abstract)
The usefulness of molecular-dynamics simulations in clarifying the activation enthalpy of oxygen-vacancy migration in the perovskite oxide BaTiO3, J Kaub and J Kler and SC Parker and RA De Souza, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 5413-5417 (2020). (DOI: 10.1039/c9cp06838d) (abstract)
Nucleation of Dislocations in 3.9 nm Nanocrystals at High Pressure, A Parakh and S Lee and KA Harkins and MT Kiani and D Doan and M Kunz and A Doran and LA Hanson and S Ryu and XW Gu, PHYSICAL REVIEW LETTERS, 124, 106104 (2020). (DOI: 10.1103/PhysRevLett.124.106104) (abstract)
Sublattice melting in binary superionic colloidal crystals, YG Lin and MO de la Cruz, PHYSICAL REVIEW E, 101, 032603 (2020). (DOI: 10.1103/PhysRevE.101.032603) (abstract)
A supertough electro-tendon based on spider silk composites, L Pan and F Wang and Y Cheng and WR Leow and YW Zhang and M Wang and PQ Cai and BH Ji and DC Li and XD Chen, NATURE COMMUNICATIONS, 11, 1332 (2020). (DOI: 10.1038/s41467-020-14988-5) (abstract)
Electrical Double Layer Capacitance of Curved Graphite Electrodes, J Seebeck and P Schiffels and S Schweizer and JR Hill and RH Meissner, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 5515-5521 (2020). (DOI: 10.1021/acs.jpcc.9b10428) (abstract)
Effect of Loop Defects on the High Strain Rate Behavior of PEGDA Hydrogels: A Molecular Dynamics Study, K Luo and C Wangari and G Subhash and DE Spearot, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 2029-2039 (2020). (DOI: 10.1021/acs.jpcb.9b11378) (abstract)
Application of the 2PT model to understanding entropy change in molecular coarse-graining, MP Bernhardt and M Dallavalle and NFA Van der Vegt, SOFT MATERIALS, 18, 274-289 (2020). (DOI: 10.1080/1539445X.2020.1737118) (abstract)
TRIM5 alpha self-assembly and compartmentalization of the HIV-1 viral capsid, A Yu and KA Skorupka and AJ Pak and BK Ganser-Pornillos and O Pornillos and GA Voth, NATURE COMMUNICATIONS, 11, 1307 (2020). (DOI: 10.1038/s41467-020-15106-1) (abstract)
Plasma Synthesis of Spherical Crystalline and Amorphous Electrolyte Nanopowders for Solid-State Batteries, AS Westover and AK Kercher and M Kornbluth and M Naguib and MJ Palmer and DA Cullen and NJ Dudney, ACS APPLIED MATERIALS & INTERFACES, 12, 11570-11578 (2020). (DOI: 10.1021/acsami.9b20812) (abstract)
Comparison of CHARMM and OPLS-aa forcefield predictions for components in one model asphalt mixture, K Sonibare and L Rathnayaka and L Zhang, CONSTRUCTION AND BUILDING MATERIALS, 236, 117577 (2020). (DOI: 10.1016/j.conbuildmat.2019.117577) (abstract)
Nonempirical Free Volume Viscosity Model for Alkane Lubricants under Severe Pressures, K Falk and D Savio and M Moseler, PHYSICAL REVIEW LETTERS, 124, 105501 (2020). (DOI: 10.1103/PhysRevLett.124.105501) (abstract)
Assessment of Thermal Transport Properties of Group-III Nitrides: A Classical Molecular Dynamics Study with Transferable Tersoff-Type Interatomic Potentials, Y Karaaslan and H Yapicioglu and C Sevik, PHYSICAL REVIEW APPLIED, 13, 034027 (2020). (DOI: 10.1103/PhysRevApplied.13.034027) (abstract)
Group Vibrational Mode Assignments as a Broadly Applicable Tool for Characterizing lonomer Membrane Structure as a Function of Degree of Hydration, N Loupe and K Abu-Hakmeh and ST Gao and L Gonzalez and M Ingargiola and K Mathiowetz and R Cruse and J Doan and A Schide and I Salas and N Dimakis and SS Jang and WA Goddard and ES Smotkin, CHEMISTRY OF MATERIALS, 32, 1828-1843 (2020). (DOI: 10.1021/acs.chemmater.9b04037) (abstract)
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Surface Energies and Structure of Salt-Brine Interfaces, JM Rimsza and KL Kuhlman, LANGMUIR, 36, 2482-2491 (2020). (DOI: 10.1021/acs.langmuir.9b03172) (abstract)
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Viscous properties of nickel-containing binary metal melts, RM Khusnutdinoff and RR Khairullina and AL Beltyukov and VI Lad'yanov and AV Mokshin, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 104006 (2020). (DOI: 10.1088/1361-648X/abd119) (abstract)
Chromatic neuronal jamming in a primitive brain, M Khariton and X Kong and J Qin and B Wang, NATURE PHYSICS, 16, 553-+ (2020). (DOI: 10.1038/s41567-020-0809-9) (abstract)
Interplay of Chemistry and Faceting at Grain Boundaries in a Model Al Alloy, H Zhao and L Huber and WJ Lu and NJ Peter and DY An and F De Geuser and G Dehm and D Ponge and J Neugebauer and B Gault and D Raabe, PHYSICAL REVIEW LETTERS, 124, 106102 (2020). (DOI: 10.1103/PhysRevLett.124.106102) (abstract)
Mechanical Transmission of Rotational Motion between Molecular-Scale Gears, HH Lin and A Croy and R Gutierrez and C Joachim and G Cuniberti, PHYSICAL REVIEW APPLIED, 13, 034024 (2020). (DOI: 10.1103/PhysRevApplied.13.034024) (abstract)
Activity-modulated phase transition in a two-dimensional mixture of active and passive colloids, M Elismaili and S Hamze and H Xu and D Gonzalez-Rodriguez, EUROPEAN PHYSICAL JOURNAL E, 43, 18 (2020). (DOI: 10.1140/epje/i2020-11942-3) (abstract)
Statistical analysis of emission, interaction and annihilation of phonons by kink motion in ferroelastic materials, LB Zhang and SZ Li and XD Ding and J Sun and EKH Salje, APPLIED PHYSICS LETTERS, 116, 102902 (2020). (DOI: 10.1063/1.5143977) (abstract)
Onset and critical radius of heterogeneous bubble nucleation, M Gupta and A Zou and SC Maroo, APPLIED PHYSICS LETTERS, 116, 103704 (2020). (DOI: 10.1063/1.5139961) (abstract)
Moving contact lines and Langevin formalism, JC Fernandez-Toledano and TD Blake and J De Coninck, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 562, 287-292 (2020). (DOI: 10.1016/j.jcis.2019.11.123) (abstract)
Why liquids can appear to solidify during squeeze-out - Even when they don't, HY Gao and MH Muser, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 562, 273-278 (2020). (DOI: 10.1016/j.jcis.2019.10.097) (abstract)
Free energy of proton transfer at the water-TiO2 interface from ab initio deep potential molecular dynamics, MFC Andrade and HY Ko and LF Zhang and R Car and A Selloni, CHEMICAL SCIENCE, 11, 2335-2341 (2020). (DOI: 10.1039/c9sc05116c) (abstract)
Phonon Thermal Properties of Heterobilayers with a Molecular Dynamics Study, M Zhang and GH Tang and YF Li and B Fu and XY Wang, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 41, 57 (2020). (DOI: 10.1007/s10765-020-02627-6) (abstract)
Chromosome compaction and chromatin stiffness enhance diffusive loop extrusion by slip-link proteins, A Bonato and CA Brackley and J Johnson and D Michieletto and D Marenduzzo, SOFT MATTER, 16, 2406-2414 (2020). (DOI: 10.1039/c9sm01875a) (abstract)
Elastocapillarity and rolling dynamics of solid nanoparticles on soft elastic substrates, Y Tian and HY Liang and AVV Dobrynin, SOFT MATTER, 16, 2230-2237 (2020). (DOI: 10.1039/c9sm02280e) (abstract)
A flexible and adaptive grid algorithm for global optimization utilizing basin hopping Monte Carlo, ML Paleico and J Behler, JOURNAL OF CHEMICAL PHYSICS, 152, 094109 (2020). (DOI: 10.1063/1.5142363) (abstract)
Simulation study of the effects of phase separation on hydroxide solvation and transport in anion exchange membranes, C Chen and C Arntsen and YLS Tse, JOURNAL OF CHEMICAL PHYSICS, 152, 094903 (2020). (DOI: 10.1063/1.5143168) (abstract)
Temperature and pressure dependence of the alpha relaxation in ortho- terphenyl, JC Yungbluth and GA Medvedev and BM Savoie and JM Caruthers, JOURNAL OF CHEMICAL PHYSICS, 152, 094504 (2020). (DOI: 10.1063/1.5144283) (abstract)
Calculation of the ion-ion recombination rate coefficient via a hybrid continuum-molecular dynamics approach, T Tamadate and H Higashi and T Seto and CJ Hogan, JOURNAL OF CHEMICAL PHYSICS, 152, 094306 (2020). (DOI: 10.1063/1.5144772) (abstract)
Comparison study of carbon clusters formation during thermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene and benzotrifuroxan: a ReaxFF based sequential molecular dynamics simulation, XN Huang and XF Zhao and XP Long and XG Dai and KL Zhang and M Li and F Guo and ZQ Qiao and YS Wen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 5154-5162 (2020). (DOI: 10.1039/c9cp05734j) (abstract)
Probing the concept of line tension down to the nanoscale, R Bey and B Coasne and C Picard, JOURNAL OF CHEMICAL PHYSICS, 152, 094707 (2020). (DOI: 10.1063/1.5143201) (abstract)
Structural and dynamic properties of aluminosilicate melts: a molecular dynamics study, M Bouhadja and N Jakse, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 104002 (2020). (DOI: 10.1088/1361-648X/ab58ea) (abstract)
Exascale applications: skin in the game, F Alexander and A Almgren and J Bell and A Bhattacharjee and J Chen and P Colella and D Daniel and J DeSlippe and L Diachin and E Draeger and A Dubey and T Dunning and T Evans and I Foster and M Francois and T Germann and M Gordon and S Habib and M Halappanavar and S Hamilton and W Hart and ZY Huang and A Hungerford and D Kasen and PRC Kent and T Kolev and DB Kothe and A Kronfeld and Y Luo and P Mackenzie and D McCallen and B Messer and S Mniszewski and C Oehmen and A Perazzo and D Perez and D Richards and WJ Rider and R Rieben and K Roche and A Siegel and M Sprague and C Steefel and R Stevens and M Syamlal and M Taylor and J Turner and JL Vay and AF Voter and TL Windus and K Yelick, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 378, 20190056 (2020). (DOI: 10.1098/rsta.2019.0056) (abstract)
Atomistic mechanism for vacancy-enhanced grain boundary migration, DK Chen and SZ Xu and Y Kulkarni, PHYSICAL REVIEW MATERIALS, 4, 033602 (2020). (DOI: 10.1103/PhysRevMaterials.4.033602) (abstract)
Coarse-graining of microscopic dynamics into a mesoscopic transient potential model, T Uneyama, PHYSICAL REVIEW E, 101, 032106 (2020). (DOI: 10.1103/PhysRevE.101.032106) (abstract)
Transforming solid-state precipitates via excess vacancies, L Bourgeois and Y Zhang and ZZ Zhang and YQ Chen and NV Medhekar, NATURE COMMUNICATIONS, 11, 1248 (2020). (DOI: 10.1038/s41467-020-15087-1) (abstract)
Exploring the Anomalous Phase Behavior of High-Pressure Ices in Diamond Confinement, A Goswami and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 5460-5468 (2020). (DOI: 10.1021/acs.jpcc.9b11531) (abstract)
Aggregation shapes of amphiphilic ring polymers: from spherical to toroidal micelles, M Jehser and CN Likos, COLLOID AND POLYMER SCIENCE, 298, 735-745 (2020). (DOI: 10.1007/s00396-020-04614-7) (abstract)
Impact of synthetic conditions on the anisotropic thermal conductivity of poly(3,4-ethylenedioxythiophene) (PEDOT): A molecular dynamics investigation, A Cappai and A Antidormi and A Bosin and D Narducci and L Colombo and C Melis, PHYSICAL REVIEW MATERIALS, 4, 035401 (2020). (DOI: 10.1103/PhysRevMaterials.4.035401) (abstract)
Exploration of the Dehydrogenation Pathways of Ammonia Diborane and Diammoniate of Diborane by Molecular Dynamics Simulations Using Reactive Force Fields, P Gao and ZG Huang and HB Yu, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 1698-1704 (2020). (DOI: 10.1021/acs.jpca.9b10441) (abstract)
Evidence of Facilitated Transport in Crowded Nanopores, A Phan and A Striolo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 1814-1821 (2020). (DOI: 10.1021/acs.jpclett.9b03751) (abstract)
Na- and K-Doped Li2SiO3 as an Alternative Solid Electrolyte for Solid- State Lithium Batteries, YA Zulueta and MT Nguyen and JA Dawson, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 4982-4988 (2020). (DOI: 10.1021/acs.jpcc.9b10003) (abstract)
Indentation-induced plastic behaviour of nanotwinned Cu/high entropy alloy FeCoCrNi nanolaminate: an atomic simulation, H Feng and JW Tang and HT Chen and YY Tian and QH Fang and J Li and F Liu, RSC ADVANCES, 10, 9187-9192 (2020). (DOI: 10.1039/d0ra00518e) (abstract)
Slow Propagation of Ice Binding Limits the Ice-Recrystallization Inhibition Efficiency of PVA and Other Flexible Polymers, PM Naullage and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 4356-4366 (2020). (DOI: 10.1021/jacs.9b12943) (abstract)
Low-Noise Nanopore Enables In-Situ and Label-Free Tracking of a Trigger-Induced DNA Molecular Machine at the Single-Molecular Level, ZT Zhu and XZ Duan and Q Li and RP Wu and YS Wang and BL Li, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 4481-4492 (2020). (DOI: 10.1021/jacs.0c00029) (abstract)
Induced Charge Anisotropy: A Hidden Variable Affecting Ion Transport through Membranes, H Malmir and R Epsztein and M Elimelech and A Haji- Akbari, MATTER, 2, 735-750 (2020). (DOI: 10.1016/j.matt.2019.12.022) (abstract)
Coarse-Grained Molecular Dynamics Simulations of Boundary Lubrication on Nanostructured Metal Surfaces, JM Albina and A Kubo and Y Shiihara and Y Umeno, TRIBOLOGY LETTERS, 68, 49 (2020). (DOI: 10.1007/s11249-020-1276-2) (abstract)
Void growth by dislocation adsorption, RB Sills and BL Boyce, MATERIALS RESEARCH LETTERS, 8, 103-109 (2020). (DOI: 10.1080/21663831.2019.1702114) (abstract)
The grain boundary mobility tensor, KT Chen and J Han and XQ Pan and DJ Srolovitz, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 4533-4538 (2020). (DOI: 10.1073/pnas.1920504117) (abstract)
Thermal Transport at Interface Between Single-Layer Graphene and Water Film, GF Chen and J Chen and ZL Wang, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 41, 48 (2020). (DOI: 10.1007/s10765-020-02629-4) (abstract)
Strain rate dependence of spall strength for solid and molten lead and tin, AE Mayer and PN Mayer, INTERNATIONAL JOURNAL OF FRACTURE, 222, 171-195 (2020). (DOI: 10.1007/s10704-020-00440-8) (abstract)
Mechanical Properties of Monolayer MoS2 with Randomly Distributed Defects, MJ Akhter and W Kus and A Mrozek and T Burczynski, MATERIALS, 13, 1307 (2020). (DOI: 10.3390/ma13061307) (abstract)
Development of one-dimensional periodic packing in metallic glass spheres, YY Zhu and H Wang and LK Wu and M Li, SCRIPTA MATERIALIA, 177, 132-136 (2020). (DOI: 10.1016/j.scriptamat.2019.10.026) (abstract)
Mechanical properties and behavior of glass fiber-reinforced silica aerogel nanocomposites: Insights from all-atom simulations, SP Patil and P Shendye and B Markert, SCRIPTA MATERIALIA, 177, 65-68 (2020). (DOI: 10.1016/j.scriptamat.2019.10.010) (abstract)
Interfacial parameters of Pt/gamma-Al2O3: A first-principle and MD simulation study, HW Li and H Wang and XH Shi, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 117, 113804 (2020). (DOI: 10.1016/j.physe.2019.113804) (abstract)
Cryogenic-temperature-induced phase transformation in a CuZr-based bulk metallic glass composite under tensile stress, P Xue and YJ Huang and SS Jiang and JF Sun, MATERIALS LETTERS, 262, 127065 (2020). (DOI: 10.1016/j.matlet.2019.127065) (abstract)
Adhesion, intake, and release of nanoparticles by lipid bilayers, S Burgess and ZJ Wang and A Vishnyakov and AV Neimark, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 561, 58-70 (2020). (DOI: 10.1016/j.jcis.2019.11.106) (abstract)
The orientation dependence of liquid ordering at alpha-Al2O3/Al solid- liquid interfaces: A molecular dynamics study, R Yan and WZ Sun and SD Ma and T Jing and HB Dong, COMPUTATIONAL MATERIALS SCIENCE, 174, 109489 (2020). (DOI: 10.1016/j.commatsci.2019.109489) (abstract)
Damage characteristics of aluminum nanorod under hypervelocity impact, YC Wu and JL Shao and HF Zhan, COMPUTATIONAL MATERIALS SCIENCE, 174, 109490 (2020). (DOI: 10.1016/j.commatsci.2019.109490) (abstract)
Pile-up and heat effect on the mechanical response of SiGe on Si(001) substrate during nanoscratching and nanoindentation using molecular dynamics, VT Pham and TH Fang, COMPUTATIONAL MATERIALS SCIENCE, 174, 109465 (2020). (DOI: 10.1016/j.commatsci.2019.109465) (abstract)
Modeling thermoset polymers using an improved molecular dynamics crosslinking methodology, JJ Schichtel and A Chattopadhyay, COMPUTATIONAL MATERIALS SCIENCE, 174, 109469 (2020). (DOI: 10.1016/j.commatsci.2019.109469) (abstract)
The effect of thermal history on the atomic structure and mechanical properties of amorphous alloys, NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 174, 109477 (2020). (DOI: 10.1016/j.commatsci.2019.109477) (abstract)
The wetting characteristics of copper droplets on tungsten surfaces on atomic scale: A molecular dynamics simulation, XJ Lv and CH Guan and ZX Han and HB Zhang and QS Liu, COMPUTATIONAL MATERIALS SCIENCE, 174, 109487 (2020). (DOI: 10.1016/j.commatsci.2019.109487) (abstract)
Effect of ion implantation on material removal mechanism of 6H-SiC in nano-cutting: A molecular dynamics study, B Liu and ZW Xu and Y Wang and X Gao and RJ Kong, COMPUTATIONAL MATERIALS SCIENCE, 174, 109476 (2020). (DOI: 10.1016/j.commatsci.2019.109476) (abstract)
A molecular dynamics investigation for predicting the optimum fiber radius and the effect of various parameters on the mechanical properties of carbon nanotube reinforced iron composite, R Ishraaq and SM Nahid and S Chhetri and O Gautam and AM Afsar, COMPUTATIONAL MATERIALS SCIENCE, 174, 109486 (2020). (DOI: 10.1016/j.commatsci.2019.109486) (abstract)
Thermal resistance analysis of hybrid graphene-boron nitride nanosheets: The effect of geometry, temperature, size, strain and structural defects, KE Eshkalak and S Sadeghzadeh and M Jalaly, COMPUTATIONAL MATERIALS SCIENCE, 174, 109484 (2020). (DOI: 10.1016/j.commatsci.2019.109484) (abstract)
Combination of the variational iteration method and numerical algorithms for nonlinear problems, XC Wang and QY Xu and SN Atluri, APPLIED MATHEMATICAL MODELLING, 79, 243-259 (2020). (DOI: 10.1016/j.apm.2019.10.034) (abstract)
Molecular dynamics simulations of ejecta formation in helium-implanted copper, RM Flanagan and EN Hahn and TC Germann and MA Meyers and SJ Fensin, SCRIPTA MATERIALIA, 178, 114-118 (2020). (DOI: 10.1016/j.scriptamat.2019.11.005) (abstract)
Temperature dependence of grain boundary excess free volume, H Sun and CV Singh, SCRIPTA MATERIALIA, 178, 71-76 (2020). (DOI: 10.1016/j.scriptamat.2019.10.046) (abstract)
Atomic-scale origin of shear band multiplication in heterogeneous metallic glasses, D Sopu and S Scudino and XL Bian and C Gammer and J Eckert, SCRIPTA MATERIALIA, 178, 57-61 (2020). (DOI: 10.1016/j.scriptamat.2019.11.006) (abstract)
Phenomenological models of Bombyx mori silk fibroin and their mechanical behavior using molecular dynamics simulations, M Patel and DK Dubey and SP Singh, MATERIALS SCIENCE AND ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS, 108, 110414 (2020). (DOI: 10.1016/j.msec.2019.110414) (abstract)
Dislocation emission and crack propagation during thin film buckling on substrate, B Bertin and J Durinck and J Colin, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 185, 202-211 (2020). (DOI: 10.1016/j.ijsolstr.2019.07.025) (abstract)
Multiscale gas transport behavior in heterogeneous shale matrix consisting of organic and inorganic nanopores, H Yu and JC Fan and J Xia and H Liu and HA Wu, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 75, 103139 (2020). (DOI: 10.1016/j.jngse.2019.103139) (abstract)
Towards the development of nanosprings from confined carbyne chains, B Faria and N Silvestre and C Bernardes and JNC Lopes, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 117, 113831 (2020). (DOI: 10.1016/j.physe.2019.113831) (abstract)
Ultrasoft slip-mediated bending in few-layer graphene, EM Han and J Yu and E Annevelink and J Son and DA Kang and K Watanabe and T Taniguchi and E Ertekin and PHY Huang and AM van der Zande, NATURE MATERIALS, 19, 305-+ (2020). (DOI: 10.1038/s41563-019-0529-7) (abstract)
Limits on gas impermeability of graphene, PZ Sun and Q Yang and WJ Kuang and YV Stebunov and WQ Xiong and J Yu and RR Nair and MI Katsnelson and SJ Yuan and IV Grigorieva and M Lozada-Hidalgo and FC Wang and AK Geim, NATURE, 579, 229-+ (2020). (DOI: 10.1038/s41586-020-2070-x) (abstract)
A improved equation of state for Xe gas bubbles in gamma U-Mo fuels, B Beeler and SY Hu and YF Zhang and YP Gao, JOURNAL OF NUCLEAR MATERIALS, 530, 151961 (2020). (DOI: 10.1016/j.jnucmat.2019.151961) (abstract)
Studying temperature effects on electronic and optical properties of cubic CH3NH3SnI3 perovskite, R Sabetvand and ME Ghazi and M Izadifard, JOURNAL OF COMPUTATIONAL ELECTRONICS, 19, 70-79 (2020). (DOI: 10.1007/s10825-020-01443-3) (abstract)
Impact of Chromosome Fusions on 3D Genome Organization and Gene Expression in Budding Yeast, M Di Stefano and F Di Giovanni and V Pozharskaia and M Gomar-Alba and D Bau and LB Carey and MA Marti-Renom and M Mendoza, GENETICS, 214, 651-667 (2020). (DOI: 10.1534/genetics.119.302978) (abstract)
Machine learning models for the prediction of energy, forces, and stresses for Platinum, J Chapman and R Batra and R Ramprasad, COMPUTATIONAL MATERIALS SCIENCE, 174, 109483 (2020). (DOI: 10.1016/j.commatsci.2019.109483) (abstract)
Machine learning maximized Anderson localization of phonons in aperiodic superlattices, PR Chowdhury and C Reynolds and A Garrett and TL Feng and SP Adiga and XL Ruan, NANO ENERGY, 69, 104428 (2020). (DOI: 10.1016/j.nanoen.2019.104428) (abstract)
Fluctuations in stacking fault energies improve irradiation tolerance of concentrated solid-solution alloys, SJ Zhao, JOURNAL OF NUCLEAR MATERIALS, 530, 151886 (2020). (DOI: 10.1016/j.jnucmat.2019.151886) (abstract)
An equation of state for xenon/krypton mixtures confined in the nuclear fuels, A Jelea, JOURNAL OF NUCLEAR MATERIALS, 530, 151952 (2020). (DOI: 10.1016/j.jnucmat.2019.151952) (abstract)
Thermochemical compatibility between La-2(Ce1-xZrx)(2)O-7 and 4 mol% Y2O3 stabilized zirconia after high temperature heat treatment, H Yi and XY Liu and JW Che and GY Liang, CERAMICS INTERNATIONAL, 46, 4142-4147 (2020). (DOI: 10.1016/j.ceramint.2019.10.130) (abstract)
Visualized tracing of capillary absorption process in cementitious material based on X ray computed tomography, SX Hong and SF Qin and WQ Yao and BW Guo and DS Hou and YX Zhang and W Liu and WW Li and BQ Dong, CEMENT & CONCRETE COMPOSITES, 107, 103487 (2020). (DOI: 10.1016/j.cemconcomp.2019.103487) (abstract)
Strength of graphene with curvilinear grain boundaries, S Mukherjee and R Alicandri and CV Singh, CARBON, 158, 808-817 (2020). (DOI: 10.1016/j.carbon.2019.11.058) (abstract)
Interfacial mechanics and viscoelastic properties of patchy graphene oxide reinforced nanocomposites, TJ Li and ZX Meng and S Keten, CARBON, 158, 303-313 (2020). (DOI: 10.1016/j.carbon.2019.10.039) (abstract)
Modulating mechanical anisotropy of two-dimensional materials by controlling their defects, SH Dong and YX Xia and RY Huang and JH Zhao, CARBON, 158, 77-88 (2020). (DOI: 10.1016/j.carbon.2019.11.085) (abstract)
Influence of high stacking-fault energy on the dissociation mechanisms of misfit dislocations at semi-coherent interfaces, H Yang and LG Zhu and RF Zhang and J Zhou and ZM Sun, INTERNATIONAL JOURNAL OF PLASTICITY, 126, 102610 (2020). (DOI: 10.1016/j.ijplas.2019.09.016) (abstract)
Interaction between a {10(1)over-bar2} twin boundary and grain boundaries in magnesium, J Tang and HD Fan and DA Wei and WT Jiang and QY Wang and XB Tian and X Zhang, INTERNATIONAL JOURNAL OF PLASTICITY, 126, 102613 (2020). (DOI: 10.1016/j.ijplas.2019.10.001) (abstract)
Relativistic effect inducing drag on fast-moving dislocation in discrete system, S Kim and H Kim and K Kang and SY Kim, INTERNATIONAL JOURNAL OF PLASTICITY, 126, 102629 (2020). (DOI: 10.1016/j.ijplas.2019.11.008) (abstract)
Investigation of thermal properties of DNA structure with precise atomic arrangement via equilibrium and non-equilibrium molecular dynamics approaches, NA Jolfaei and NA Jolfaei and M Hekmatifar and A Piranfar and D Toghraie and R Sabetvand and S Rostami, COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE, 185, 105169 (2020). (DOI: 10.1016/j.cmpb.2019.105169) (abstract)
Formation of MoS2 from elemental Mo and S using reactive molecular dynamics simulations, RM Chen and A Jusufi and A Schilowitz and A Martini, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 38, 022201 (2020). (DOI: 10.1116/1.5128377) (abstract)
Ultrafast growth kinetics of titanium dendrites investigated by electrostatic levitation experiments and molecular dynamics simulations, L Wang and L Hu and JF Zhao and B Wei, CHEMICAL PHYSICS LETTERS, 742, 137141 (2020). (DOI: 10.1016/j.cplett.2020.137141) (abstract)
Coarse-grained modeling of nanocube self-assembly system and transition network analyses, K Imamura and T Yamamoto and H Sato, CHEMICAL PHYSICS LETTERS, 742, 137135 (2020). (DOI: 10.1016/j.cplett.2020.137135) (abstract)
Self-assembly of graphene sheets actuated by surface topological defects: Toward the fabrication of novel nanostructures and drug delivery devices, YF Wang and CG Wang, APPLIED SURFACE SCIENCE, 505, 144008 (2020). (DOI: 10.1016/j.apsusc.2019.144008) (abstract)
Crack propagation of Si nanofilm accompanied by initial stage of wet oxidation, Y Sun and Z Zhai and BJ Qiao and SH Tian and XF Chen, APPLIED SURFACE SCIENCE, 505, 144200 (2020). (DOI: 10.1016/j.apsusc.2019.144200) (abstract)
Investigation of physical properties of epoxy-functionalized graphene nanoplatelets composite coatings on DC-GIL insulators by molecular dynamics simulation, L Shen and L Zou and M Ding and T Zhao and L Zhang and QM Li, APPLIED SURFACE SCIENCE, 505, 144197 (2020). (DOI: 10.1016/j.apsusc.2019.144197) (abstract)
Development of BMG-B2 nanocomposite structure in HAZ during laser surface processing of ZrCuNiAlTi bulk metallic glasses, RT Mousavian and J Zavasnik and A Heidarzadeh and M Bahramyan and RK Vijayaraghavan and E McCarthy and OM Clarkin and P McNally and D Brabazon, APPLIED SURFACE SCIENCE, 505, 144535 (2020). (DOI: 10.1016/j.apsusc.2019.144535) (abstract)
Effects of pressure and slurry on removal mechanism during the chemical mechanical polishing of quartz glass using ReaxFF MD, XG Guo and S Yuan and JX Huang and C Chen and RK Kang and ZJ Jin and DM Guo, APPLIED SURFACE SCIENCE, 505, 144610 (2020). (DOI: 10.1016/j.apsusc.2019.144610) (abstract)
Spontaneous twinning as an accommodation mechanism in monolayer graphene, F Arca and JP Mendez and M Ortiz and MP Ariza, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 80, 103923 (2020). (DOI: 10.1016/j.euromechsol.2019.103923) (abstract)
CFD-DEM model to assess stress-induced anisotropy in undrained granular material, T Foroutan and AA Mirghasemi, COMPUTERS AND GEOTECHNICS, 119, 103318 (2020). (DOI: 10.1016/j.compgeo.2019.103318) (abstract)
A sigmoidal equation for the high strain rate compression of porous metals, CJ Ruestes and GM Bertolino and M Ruda and EM Bringa, INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 137, 103431 (2020). (DOI: 10.1016/j.ijimpeng.2019.103431) (abstract)
Stable rotation transmission of a CNT-based nanogear drive system with intersecting axes at low temperature, J Shi and Z Cao and JB Wang and JH Shen and K Cai, SURFACE SCIENCE, 693, 121548 (2020). (DOI: 10.1016/j.susc.2019.121548) (abstract)
Ejection of Glycine Molecules Adsorbed on a Water Ice Surface by Swift- heavy Ion Irradiation, C Anders and EM Bringa and HM Urbassek, ASTROPHYSICAL JOURNAL, 891, 21 (2020). (DOI: 10.3847/1538-4357/ab6efe) (abstract)
CAVIAR: A simulation package for charged particles in environments surrounded by conductive boundaries, M Biagooi and M Samanipour and SA Ghasemi and SN Oskoee, AIP ADVANCES, 10, 035310 (2020). (DOI: 10.1063/1.5140052) (abstract)
Emergent collective colloidal currents generated via exchange dynamics in a broken dimer state, H Massana-Cid and A Ortiz-Ambriz and A Vilfan and P Tierno, SCIENCE ADVANCES, 6, eaaz2257 (2020). (DOI: 10.1126/sciadv.aaz2257) (abstract)
Particle dynamics predicts shear rheology of soft particle glasses, F Khabaz and M Cloitre and RT Bonnecaze, JOURNAL OF RHEOLOGY, 64, 459-468 (2020). (DOI: 10.1122/1.5129671) (abstract)
Excess entropy scaling for soft particle glasses, RT Bonnecaze and F Khabaz and L Mohan and M Cloitre, JOURNAL OF RHEOLOGY, 64, 423-431 (2020). (DOI: 10.1122/1.5133852) (abstract)
Molecular dynamics study on the thermal conductivity of bilayer graphene with nitrogen doping, XL Zhang and JL Zhang and M Yang, SOLID STATE COMMUNICATIONS, 309, 113845 (2020). (DOI: 10.1016/j.ssc.2020.113845) (abstract)
Atomistic simulations of vibration and damping in three-dimensional graphene honeycomb nanomechanical resonators, B Li and YL Wei and FC Meng and PF Ou and YY Chen and L Che and C Chen and J Song, SUPERLATTICES AND MICROSTRUCTURES, 139, 106420 (2020). (DOI: 10.1016/j.spmi.2020.106420) (abstract)
Effect of annealing and deposition of Cu atoms on Ni trench to interface formation and growth mechanisms of Cu coating, AV Pham and TH Fang and AS Tran and TH Chen, SUPERLATTICES AND MICROSTRUCTURES, 139, 106402 (2020). (DOI: 10.1016/j.spmi.2020.106402) (abstract)
Correlating damage progression to fragmentation at high strain rates using molecular dynamics, BD Huddleston and DE Dickel and N Williams and K Danielson and Y Hammi and AL Bowman and MI Baskes and MF Horstemeyer, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 025009 (2020). (DOI: 10.1088/1361-651X/ab6364) (abstract)
Effect of subsurface voids on the nanoindentation of Fe crystals, JA Hofer and CJ Ruestes and EM Bringa and HM Urbassek, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 025010 (2020). (DOI: 10.1088/1361-651X/ab6915) (abstract)
A molecular dynamics simulation study of thermal conductivity anisotropy in beta-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (beta-HMX), R Chitsazi and MP Kroonblawd and A Pereverzev and T Sewell, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 025008 (2020). (DOI: 10.1088/1361-651X/ab62e3) (abstract)
Theoretical development and experimental validation on the measurement of temperature by extended X-ray absorption fine structure, Q Ye and Y Hu and XX Duan and H Liu and H Zhang and C Zhang and L Sun and WM Yang and W Xu and Q Cai and ZB Wang and SE Jiang, JOURNAL OF SYNCHROTRON RADIATION, 27, 436-445 (2020). (DOI: 10.1107/S1600577520000752) (abstract)
Size- and temperature-dependent specific heat capacity and diffusion constants of ultra-small BaTaO2N nanoparticles, A Kousika and B D'Aguanno and T Thomas, APPLIED NANOSCIENCE, 10, 767-773 (2020). (DOI: 10.1007/s13204-019-01146-7) (abstract)
Effects of an atomistic modeling approach on predicted mechanical properties of glassy polymers via molecular dynamics, DM Anstine and A Strachan and CM Colina, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 025006 (2020). (DOI: 10.1088/1361-651X/ab615c) (abstract)
MoSDeF, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Property Relationships in Lubricating Monolayer Films, AZ Summers and JB Gilmer and CR Iacovella and PT Cummings and C McCabe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 1779-1793 (2020). (DOI: 10.1021/acs.jctc.9b01183) (abstract)
Predicting the Mobility Increase of Coarse-Grained Polymer Models from Excess Entropy Differences, GG Rondina and MC Bohm and F Muller-Plathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 1431-1447 (2020). (DOI: 10.1021/acs.jctc.9b01088) (abstract)
Loss of Molecular Roughness upon Coarse-Graining Predicts the Artificially Accelerated Mobility of Coarse-Grained Molecular Simulation Models, MK Meinel and F Muller-Plathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 1411-1419 (2020). (DOI: 10.1021/acs.jctc.9b00943) (abstract)
Computationally aided, entropy-driven synthesis of highly efficient and durable multi-elemental alloy catalysts, YG Yao and ZY Liu and PF Xie and ZN Huang and TY Li and D Morris and Z Finfrock and JH Zhou and ML Jiao and JL Gao and YM Mao and JW Miao and P Zhang and R Shahbazian- Yassar and C Wang and GF Wang and LB Hu, SCIENCE ADVANCES, 6, eaaz0510 (2020). (DOI: 10.1126/sciadv.aaz0510) (abstract)
Observations of grain-boundary phase transformations in an elemental metal, T Meiners and T Frolov and RE Rudd and G Dehm and CH Liebscher, NATURE, 579, 375-+ (2020). (DOI: 10.1038/s41586-020-2082-6) (abstract)
Effects of chain stiffness and shear flow on nanoparticle dispersion and distribution in ring polymer melts, D Wang and FQ Li and XH Wang and SB Li and LL He, JOURNAL OF ZHEJIANG UNIVERSITY-SCIENCE A, 21, 229-239 (2020). (DOI: 10.1631/jzus.A1900530) (abstract)
Thickness-dependent ion rejection in nanopores, X Zhang and MJ Wei and F Xu and Y Wang, JOURNAL OF MEMBRANE SCIENCE, 601, 117899 (2020). (DOI: 10.1016/j.memsci.2020.117899) (abstract)
Solution-derived monolithic thin films with low adhesion surface, J Park and J Sharma and M Goswami and D Voylov and GG Jang and MG Lassiter and A Marquez-Rossy and G Polizos, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 206, 110302 (2020). (DOI: 10.1016/j.solmat.2019.110302) (abstract)
Effect of the structure and morphology of carbon nanotubes on the vibration damping characteristics of polymer-based composites, A Joy and S Varughese and AK Kanjarla and S Sankaran and P Haridoss, NANOSCALE ADVANCES, 2, 1228-1235 (2020). (DOI: 10.1039/c9na00812h) (abstract)
Effect of lattice mismatch and shell thickness on strain in core@shell nanocrystals, JTL Gamler and A Leonardi and XH Sang and KM Koczkur and RR Unocic and M Engel and SE Skrabalak, NANOSCALE ADVANCES, 2, 1105-1114 (2020). (DOI: 10.1039/d0na00061b) (abstract)
Numerical and Experimental Studies of the Synthesis of Copper Nanoparticles in a High-Pressure Discharge, II Fairushin and AI Saifutdinov and AO Sofronitskiy, HIGH ENERGY CHEMISTRY, 54, 150-153 (2020). (DOI: 10.1134/S0018143920020071) (abstract)
Identification of montmorillonite particle edge orientations by atomic- force microscopy, SV Kraevsky and C Tournassat and M Vayer and F Warmont and S Grangeon and BFN Wakou and AG Kalinichev, APPLIED CLAY SCIENCE, 186, 105442 (2020). (DOI: 10.1016/j.clay.2020.105442) (abstract)
Atomistic simulations of phonon behaviors in isotopically doped graphene with Sierpinski carpet fractal structure, D Han and HZ Fan and XY Wang and L Cheng, MATERIALS RESEARCH EXPRESS, 7, 035020 (2020). (DOI: 10.1088/2053-1591/ab7e4b) (abstract)
Structure, hydration, and chloride ingress in C-S-H: Insight from DFT calculations, IH Svenum and IG Ringdalen and FL Bleken and J Friis and D Hoche and O Swang, CEMENT AND CONCRETE RESEARCH, 129, 105965 (2020). (DOI: 10.1016/j.cemconres.2019.105965) (abstract)
Pushing the limits of atomistic simulations towards ultra-high temperature: A machine-learning force field for ZrB2, YH Zhang and A Lunghi and S Sanvito, ACTA MATERIALIA, 186, 467-474 (2020). (DOI: 10.1016/j.actamat.2019.12.060) (abstract)
Tracing intermediate phases during crystallization in a Ni-Zr metallic glass, SY Liu and QP Cao and X Mu and TD Xu and D Wang and K Stahl and XD Wang and DX Zhang and C Kubel and JZ Jiang, ACTA MATERIALIA, 186, 396-404 (2020). (DOI: 10.1016/j.actamat.2020.01.016) (abstract)
Dislocation nucleation and evolution at the ferrite-cementite interface under cyclic loadings, LW Liang and YJ Wang and Y Chen and HY Wang and LH Dai, ACTA MATERIALIA, 186, 267-277 (2020). (DOI: 10.1016/j.actamat.2019.12.052) (abstract)
Martensitic twin boundary migration as a source of irreversible slip in shape memory alloys, ASK Mohammed and H Sehitoglu, ACTA MATERIALIA, 186, 50-67 (2020). (DOI: 10.1016/j.actamat.2019.12.043) (abstract)
Grain boundary properties of elemental metals, H Zheng and XG Li and R Tran and C Chen and M Horton and D Winston and KA Persson and SP Ong, ACTA MATERIALIA, 186, 40-49 (2020). (DOI: 10.1016/j.actamat.2019.12.030) (abstract)
Grain boundary structure and mobility in high-entropy alloys: A comparative molecular dynamics study on a Sigma 11 symmetrical tilt grain boundary in face-centered cubic CuNiCoFe, D Utt and A Stukowski and K Albe, ACTA MATERIALIA, 186, 11-19 (2020). (DOI: 10.1016/j.actamat.2019.12.031) (abstract)
Energy, temperature, and deposition angle dependence of Cd and Te-2 deposited on CdTe, I Khatri and JG Amar, THIN SOLID FILMS, 697, 137798 (2020). (DOI: 10.1016/j.tsf.2020.137798) (abstract)
Nearly golden-ratio order in Ta metallic glass, YQ Jiang and P Peng, CHINESE PHYSICS B, 29, 046105 (2020). (DOI: 10.1088/1674-1056/ab773f) (abstract)
Molecular Dynamics simulation based investigation of possible enhancement in strength and ductility of nanocrystalline aluminum by CNT reinforcement, S Pal and PN Babu and BSK Gargeya and CS Becquart, MATERIALS CHEMISTRY AND PHYSICS, 243, 122593 (2020). (DOI: 10.1016/j.matchemphys.2019.122593) (abstract)
Interfacial mechanics and shear deformation of indented germanium on silicon (001) using molecular dynamics, VT Pham and TH Fang, VACUUM, 173, 109184 (2020). (DOI: 10.1016/j.vacuum.2020.109184) (abstract)
Temperature effect on the diffusion welding process and mechanism of B-2-O interface in the Ti2AlNb-based alloy:A molecular dynamics simulation, P Li and LS Wang and SL Yan and M Meng and KM Xue, VACUUM, 173, 109118 (2020). (DOI: 10.1016/j.vacuum.2019.109118) (abstract)
Manipulating the triboelectric surface charge density of polymers by low-energy helium ion irradiation/implantation, SY Li and Y Fan and HQ Chen and JH Nie and YX Liang and XL Tao and J Zhang and XY Chen and EG Fu and ZL Wang, ENERGY & ENVIRONMENTAL SCIENCE, 13, 896-907 (2020). (DOI: 10.1039/c9ee03307f) (abstract)
Printed recyclable and self-poled polymer piezoelectric generators through single -walled carbon nanotube templating, NA Shepelin and PC Sherrell and E Goudeli and EN Skountzos and VC Lussini and GW Dicinoski and JG Shapter and AV Ellis, ENERGY & ENVIRONMENTAL SCIENCE, 13, 868-883 (2020). (DOI: 10.1039/c9ee03059j) (abstract)
Engineer Energy Dissipation in 3D Graphene Nanolattice Via Reversible Snap-Through Instability, B Ni and HJ Gao, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 87, 031012 (2020). (DOI: 10.1115/1.4045544) (abstract)
An Atomistic Perspective on the Effect of Strain Rate and Lithium Fraction on the Mechanical Behavior of Silicon Electrodes, F Darbaniyan and X Yan and P Sharma, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 87, 031011 (2020). (DOI: 10.1115/1.4045545) (abstract)
Atomic Simulation of Nanoindentation on the Regular Wrinkled Graphene Sheet, RN Wang and HS Pang and ML Li and LF Lai, MATERIALS, 13, 1127 (2020). (DOI: 10.3390/ma13051127) (abstract)
Insight into Cellulose Dissolution with the Tetrabutylphosphonium Chloride-Water Mixture using Molecular Dynamics Simulations, B Crawford and AE Ismail, POLYMERS, 12, 627 (2020). (DOI: 10.3390/polym12030627) (abstract)
Phonon Scattering and Thermal Conductivity of Actinide Oxides with Defects, K Mitchell and J Park and A Resnick and H Homer and EB Farfan, APPLIED SCIENCES-BASEL, 10, 1860 (2020). (DOI: 10.3390/app10051860) (abstract)
Surface Energy of Au Nanoparticles Depending on Their Size and Shape, D Holec and P Dumitraschkewitz and D Vollath and FD Fischer, NANOMATERIALS, 10, 484 (2020). (DOI: 10.3390/nano10030484) (abstract)
Effect of polymer-nanoparticle interactions on solvent-driven infiltration of polymer (SIP) into nanoparticle packings: a molecular dynamics study, RB Venkatesh and TR Zhang and N Manohar and KJ Stebe and RA Riggleman and D Lee, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 666-674 (2020). (DOI: 10.1039/c9me00148d) (abstract)
Atomistic Simulation Study of Nanoparticle Effect on Nano-Cutting Mechanisms of Single-Crystalline Materials, PY Zhao and Q Zhang and YB Guo and H Liu and ZQ Deng, MICROMACHINES, 11, 265 (2020). (DOI: 10.3390/mi11030265) (abstract)
The Influence of Gas-Wall and Gas-Gas Interactions on the Accommodation Coefficients for Rarefied Gases: A Molecular Dynamics Study, SM Nejad and S Nedea and A Frijns and D Smeulders, MICROMACHINES, 11, 319 (2020). (DOI: 10.3390/mi11030319) (abstract)
Estimating the thermal conductivity of CaO-Al2O3 -SiO2 slags by equilibrium molecular dynamics simulations, Z Wang and GH Wen and Q Liu and SH Huang and P Tang and L Yu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 531, 119851 (2020). (DOI: 10.1016/j.jnoncrysol.2019.119851) (abstract)
Robustness of the Hydrogen Bond and Ion Pair Dynamics in Ionic Liquids to Different Parameters from the Reactive Flux Method, S Gehrke and B Kirchner, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 65, 1146-1158 (2020). (DOI: 10.1021/acs.jced.9b00529) (abstract)
Microstructure characteristics and failure mechanisms of Ti-48Al-2Nb-2Cr titanium aluminide intermetallic alloy fabricated by directed energy deposition technique, JW Wang and Q Luo and HM Wang and Y Wu and X Cheng and HB Tang, ADDITIVE MANUFACTURING, 32, 101007 (2020). (DOI: 10.1016/j.addma.2019.101007) (abstract)
Molecular Dynamics Simulation of the Precipitation of Calcium Silicate Hydrate Nanostructures under Two-Dimensional Confinement by TiO2: Implications for Advanced Concretes, T Du and H Li and M Bauchy, ACS APPLIED NANO MATERIALS, 3, 2176-2184 (2020). (DOI: 10.1021/acsanm.9b02203) (abstract)
A unified deep neural network potential capable of predicting thermal conductivity of silicon in different phases, R Li and E Lee and T Luo, MATERIALS TODAY PHYSICS, 12, 100181 (2020). (DOI: 10.1016/j.mtphys.2020.100181) (abstract)
A molecular dynamics study of the thermal transport in silicon/germanium nanostructures: From cross-plane to in-plane, ZY Wang, MATERIALS TODAY COMMUNICATIONS, 22, 100822 (2020). (DOI: 10.1016/j.mtcomm.2019.100822) (abstract)
Combustion of Al nanoparticles coated with ethanol/ether molecules by non -equilibrium molecular dynamics simulations, JP Liu and PG Liu and MJ Wang and WC Wang and FW Lv and RC Sun and YX Yang, MATERIALS TODAY COMMUNICATIONS, 22, 100819 (2020). (DOI: 10.1016/j.mtcomm.2019.100819) (abstract)
Shear Band Formation in Amorphous Materials under Oscillatory Shear Deformation, NV Priezjev, METALS, 10, 300 (2020). (DOI: 10.3390/met10030300) (abstract)
Molecular Dynamics Study of the Interaction of Carbon Nanotubes with Telomeric DNA Fragment Containing Noncanonical G-Quadruplex and i-Motif Forms, T Panczyk and P Wojton and P Wolski, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 21, 1925 (2020). (DOI: 10.3390/ijms21061925) (abstract)
Nanoscale continuous cyclic motion driven by a stable thermal field, FY Zhu and ZR Guo and TC Chang, APPLIED MATERIALS TODAY, 18, 100520 (2020). (DOI: 10.1016/j.apmt.2019.100520) (abstract)
Numerical study of thermal conductivity based on phosphorene anisotropy: Including 110 direction and related phosphorus nanotubes, F Zhu and H Yin and N Wei and J Wan, MATERIALS TODAY COMMUNICATIONS, 22, 100814 (2020). (DOI: 10.1016/j.mtcomm.2019.100814) (abstract)
Mechanical properties of monolayer antimony carbide: A molecular dynamics simulation, JW Yan and SY Chen, MATERIALS TODAY COMMUNICATIONS, 22, 100817 (2020). (DOI: 10.1016/j.mtcomm.2019.100817) (abstract)
Effect of planar torsional deformation on the thermal conductivity of 2D nanomaterials: A molecular dynamics study, S Arabha and A Rajabpour, MATERIALS TODAY COMMUNICATIONS, 22, 100706 (2020). (DOI: 10.1016/j.mtcomm.2019.100706) (abstract)
Diffusion bonding of Cu atoms with molecular dynamics simulations, A Xydou and S Parviainen and F Djurabekova, RESULTS IN PHYSICS, 16, 102890 (2020). (DOI: 10.1016/j.rinp.2019.102890) (abstract)
Thermal properties of graphene-based polymer composite materials: A molecular dynamics study, JJ Chen and BF Liu and XH Gao, RESULTS IN PHYSICS, 16, 102974 (2020). (DOI: 10.1016/j.rinp.2020.102974) (abstract)
The diffusion behaviors at the Cu-Al solid-liquid interface: A molecular dynamics study, AX Mao and JP Zhang and SC Yao and AQ Wang and WY Wang and Y Li and C Qiao and JP Xie and Y Jia, RESULTS IN PHYSICS, 16, 102998 (2020). (DOI: 10.1016/j.rinp.2020.102998) (abstract)
Effect of differing stator and rotor radii on a three-class rotation- transmission nanobearing driven by a gigahertz rotary nanomotor, D Liang and Z Xu and ZY Fu and W Liao, MATERIALS TODAY COMMUNICATIONS, 22, 100782 (2020). (DOI: 10.1016/j.mtcomm.2019.100782) (abstract)
MOLECULAR DYNAMICS AND REACTION KINETICS ANALYSES OF GAMMA RADIATION IMPACT ON CONCRETE HYDRATION, Q Faure and T Jevremovic, NUCLEAR TECHNOLOGY & RADIATION PROTECTION, 35, 1-15 (2020). (DOI: 10.2298/NTRP2001001F) (abstract)
Constitutive model for shear-thickening suspensions: Predictions for steady shear with superposed transverse oscillations, JJJ Gillissen and C Ness and JD Peterson and HJ Wilson and ME Cates, JOURNAL OF RHEOLOGY, 64, 353-365 (2020). (DOI: 10.1122/1.5129657) (abstract)
Investigating the nature of discontinuous shear thickening: Beyond a mean-field description, JE Thomas and A Goyal and DS Bedi and A Singh and E Del Gado and B Chakraborty, JOURNAL OF RHEOLOGY, 64, 329-341 (2020). (DOI: 10.1122/1.5132317) (abstract)
Modeling vibrational behavior of silicon nanowires using accelerated molecular dynamics simulations, HN Pishkenari and P Delafrouz, SCIENTIA IRANICA, 27, 819-827 (2020). (DOI: 10.24200/sci.2019.50398.1680) (abstract)
Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe-C based steels, XW Zhou and ME Foster and JA Ronevich and CW San Marchi, JOURNAL OF COMPUTATIONAL CHEMISTRY, 41, 1299-1309 (2020). (DOI: 10.1002/jcc.26176) (abstract)
Atomistic origin of amorphous-structure-promoted oxidation of silicon, XF Zhang and YR Duan and XY Dai and T Li and YJ Xia and PR Zheng and H Li and YY Jiang, APPLIED SURFACE SCIENCE, 504, 144437 (2020). (DOI: 10.1016/j.apsusc.2019.144437) (abstract)
Effect of tool edge radius on material removal mechanism in atomic and close-to-atomic scale cutting, WK Xie and FZ Fang, APPLIED SURFACE SCIENCE, 504, 144451 (2020). (DOI: 10.1016/j.apsusc.2019.144451) (abstract)
Elucidating the atomic mechanism of the lubricity of graphene on the diamond substrate, B Shen and SL Chen and ZW Huang and Z Ji and Q Lin and ZN Zhang, APPLIED SURFACE SCIENCE, 504, 144372 (2020). (DOI: 10.1016/j.apsusc.2019.144372) (abstract)
Parametrizing nonbonded interactions between silica and water from first principles, HG Ozcelik and Y Sozen and H Sahin and M Barisik, APPLIED SURFACE SCIENCE, 504, 144359 (2020). (DOI: 10.1016/j.apsusc.2019.144359) (abstract)
Hybrid activation mechanism of thermal annealing for hydrogen storage of magnesium based on experimental evidence and theoretical validation, ZY Han and ML Yeboah and RQ Jiang and XY Li and SX Zhou, APPLIED SURFACE SCIENCE, 504, 144491 (2020). (DOI: 10.1016/j.apsusc.2019.144491) (abstract)
Multilayer boron nitride nanofilm as an effective barrier for atomic oxygen irradiation, L Cheng and YB Shi and Y Hao and WS Li and SM Ren and LP Wang, APPLIED SURFACE SCIENCE, 504, 144394 (2020). (DOI: 10.1016/j.apsusc.2019.144394) (abstract)
Intrinsically disordered nuclear pore proteins show ideal-polymer morphologies and dynamics, LK Davis and IJ Ford and A Saric and BW Hoogenboom, PHYSICAL REVIEW E, 101, 022420 (2020). (DOI: 10.1103/PhysRevE.101.022420) (abstract)
On the piezotronic behaviours of wurtzite core-shell nanowires, J Zhang, NANOTECHNOLOGY, 31, 095407 (2020). (DOI: 10.1088/1361-6528/ab5881) (abstract)
Permeation of CO2 and N-2 through glassy poly(dimethyl phenylene) oxide under steady- and presteady-state conditions, M Soniat and M Tesfaye and A Mafi and DJ Brooks and ND Humphrey and LC Weng and B Merinov and WA Goddard and AZ Weber and FA Houle, JOURNAL OF POLYMER SCIENCE, 58, 1207-1228 (2020). (DOI: 10.1002/pol.20200053) (abstract)
Performing solvation free energy calculations in LAMMPS using the decoupling approach, V Khanna and JI Monroe and MF Doherty and B Peters, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 34, 641-646 (2020). (DOI: 10.1007/s10822-020-00303-3) (abstract)
Nucleation and shape dynamics of model nematic tactoids around adhesive colloids, NB Ludwig and KL Weirch and E Alster and TA Witten and ML Gardel and K Dasbiswas and S Vaikuntanathan, JOURNAL OF CHEMICAL PHYSICS, 152, 084901 (2020). (DOI: 10.1063/1.5141997) (abstract)
Thermodynamics and structural properties of CaO: A molecular dynamics simulation study, CMS Alvares and G Deffrennes and A Pisch and N Jakse, JOURNAL OF CHEMICAL PHYSICS, 152, 084503 (2020). (DOI: 10.1063/1.5141841) (abstract)
Spontaneous propulsion of a water nanodroplet induced by a wettability gradient: a molecular dynamics simulation study, A Mahmood and S Chen and L Chen and CL Chen and D Liu and D Weng and JD Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 4805-4814 (2020). (DOI: 10.1039/c9cp06718c) (abstract)
Hydrophobic hydration and pairwise hydrophobic interaction of Lennard- Jones and Mie particles in different water models, K Zieba and C Czaplewski and A Liwo and G Graziano, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 4758-4771 (2020). (DOI: 10.1039/c9cp06627f) (abstract)
Effects of temperature and grain size on deformation of polycrystalline copper-graphene nanolayered composites, YL Ma and S Zhang and YF Xu and XY Liu and SN Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 4741-4748 (2020). (DOI: 10.1039/c9cp06830a) (abstract)
H-Bonding-mediated binding and charge reorganization of proteins on gold nanoparticles, B Meesaragandla and I Garcia and D Biedenweg and J Toro-Mendoza and I Coluzza and LM Liz-Marzan and M Delcea, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 4490-4500 (2020). (DOI: 10.1039/c9cp06371d) (abstract)
Improved SMTB-Q model applied to oxygen migration and pressure phase transitions in UO2, D Mbongo and R Tetot and R Ducher and R Dubourg and N Salles, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 095701 (2020). (DOI: 10.1088/1361-648X/ab559d) (abstract)
Ion Permeability and Selectivity in Composite Nanochannels: Engineering through the End Effects, K Zhou and ZP Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 4890-4898 (2020). (DOI: 10.1021/acs.jpcc.9b11750) (abstract)
Effect of the Side-Chain Length in Perfluorinated Sulfonic and Phosphoric Acid-Based Membranes on Nanophase Segregation and Transport: A Molecular Dynamics Simulation Approach, R Lawler and C Caliendo and H Ju and JY Kim and SW Lee and SS Jang, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 1571-1580 (2020). (DOI: 10.1021/acs.jpcb.9b10408) (abstract)
Dephasing and Decoherence in Vibrational and Electronic Line Shapes, AA Kananenka and SE Strong and JL Skinner, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 1531-1542 (2020). (DOI: 10.1021/acs.jpcb.9b11655) (abstract)
KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures, SM Joao and M Andelkovic and L Covaci and TG Rappoport and JMVP Lopes and A Ferreira, ROYAL SOCIETY OPEN SCIENCE, 7, 191809 (2020). (DOI: 10.1098/rsos.191809) (abstract)
A Universal Machine Learning Algorithm for Large-Scale Screening of Materials, GS Fanourgakis and K Gkagkas and E Tylianakis and GE Froudakis, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 3814-3822 (2020). (DOI: 10.1021/jacs.9b11084) (abstract)
Study on Large Deformation Behavior of Polyacrylamide Hydrogel Using Dissipative Particle Dynamics, JC Lei and S Xu and ZQ Li and ZS Liu, FRONTIERS IN CHEMISTRY, 8, 115 (2020). (DOI: 10.3389/fchem.2020.00115) (abstract)
Cutting of Al/Si bilayer systems: molecular dynamics study of twinning, phase transformation, and cracking, VH Vardanyan and ZB Zhang and IA Alhafez and HM Urbassek, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 107, 1297-1307 (2020). (DOI: 10.1007/s00170-020-04985-9) (abstract)
Rotational stability of twisted bilayer graphene, S Bagchi and HT Johnson and HB Chew, PHYSICAL REVIEW B, 101, 054109 (2020). (DOI: 10.1103/PhysRevB.101.054109) (abstract)
Seeding approach to nucleation in the NVT ensemble: The case of bubble cavitation in overstretched Lennard Jones fluids, P Rosales-Pelaez and I Sanchez-Burgos and C Valeriani and C Vega and E Sanz, PHYSICAL REVIEW E, 101, 022611 (2020). (DOI: 10.1103/PhysRevE.101.022611) (abstract)
Dispersion and Aggregation of Polymer Grafted Particles in Polymer Nanocomposites Driven by the Hardness and Size of the Grafted Layer Tuned by Attractive Graft-Matrix Interactions, A Kulshreshtha and A Jayaraman, MACROMOLECULES, 53, 1302-1313 (2020). (DOI: 10.1021/acs.macromol.9b02587) (abstract)
Degradation of Films of Block Copolymers: Molecular Dynamics Simulations, R Sayko and ZL Wang and HY Liang and ML Becker and AV Dobrynin, MACROMOLECULES, 53, 1270-1280 (2020). (DOI: 10.1021/acs.macromol.9b02446) (abstract)
Surface Rheology and Structure of Model Triblock Copolymers at a Liquid-Vapor Interface: A Molecular Dynamics Study, A Moghimikheirabadi and P Ilg and LMC Sagis and M Kroger, MACROMOLECULES, 53, 1245-1257 (2020). (DOI: 10.1021/acs.macromol.9b01995) (abstract)
Self-assembly of glycerol monooleate with the antimicrobial peptide LL-37: a molecular dynamics study, RI Malini and M Zabara and M Gontsarik and K Maniura-Weber and RM Rossi and F Spano and S Salentinig, RSC ADVANCES, 10, 8291-8302 (2020). (DOI: 10.1039/c9ra10037g) (abstract)
Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field, JL Sun and PA Liu and MJ Wang and JP Liu, SCIENTIFIC REPORTS, 10, 3408 (2020). (DOI: 10.1038/s41598-020-60416-5) (abstract)
One-dimensional intergrowths in two-dimensional zeolite nanosheets and their effect on ultra-selective transport, P Kumar and DW Kim and N Rangnekar and H Xu and EO Fetisov and S Ghosh and H Zhang and Q Xiao and M Shete and JI Siepmann and T Dumitrica and B McCool and M Tsapatsis and KA Mkhoyan, NATURE MATERIALS, 19, 443-+ (2020). (DOI: 10.1038/s41563-019-0581-3) (abstract)
Competition between shear localization and tensile detwinning in twinned nanowires, S Yin and GM Cheng and Y Zhu and HJ Gao, PHYSICAL REVIEW MATERIALS, 4, 023603 (2020). (DOI: 10.1103/PhysRevMaterials.4.023603) (abstract)
Microscopic structure of a heavily irradiated material, PM Derlet and SL Dudarev, PHYSICAL REVIEW MATERIALS, 4, 023605 (2020). (DOI: 10.1103/PhysRevMaterials.4.023605) (abstract)
Role of core-shell energetics on anti-Mackay, chiral stacking in AgCu nanoalloys and thermally induced transition to chiral stacking, M Settem and AK Kanjarla, SCIENTIFIC REPORTS, 10, 3296 (2020). (DOI: 10.1038/s41598-020-60059-6) (abstract)
Theoretical study on degradation mechanism of ornidazole on anatase TiO2(101) and (001) surfaces, DY Wang and HC Qin and QQ Qin and XY Liu and LC Li, NEW JOURNAL OF CHEMISTRY, 44, 2733-2740 (2020). (DOI: 10.1039/c9nj05659a) (abstract)
Electrochemical area of graphene-supported metal nanoparticles from an atomistic approach, JC Jimenez-Garcia and JA Olmos-Asar and EE Franceschini and MM Mariscal, JOURNAL OF APPLIED ELECTROCHEMISTRY, 50, 421-429 (2020). (DOI: 10.1007/s10800-020-01399-z) (abstract)
A general topological network criterion for exploring the structure of icy nanoribbons and monolayers, A Goswami and JK Singh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 3800-3808 (2020). (DOI: 10.1039/c9cp04902a) (abstract)
Experimental and simulation study of the high-pressure behavior of squalane and poly-alpha-olefins, IJ Prentice and XJ Liu and OA Nerushev and S Balakrishnan and CR Pulham and PJ Camp, JOURNAL OF CHEMICAL PHYSICS, 152, 074504 (2020). (DOI: 10.1063/1.5139723) (abstract)
Experimental determination of the temperature-dependent Van Hove function in a Zr80Pt20 liquid, R Ashcraft and Z Wang and DL Abernathy and DG Quirinale and T Egami and KF Kelton, JOURNAL OF CHEMICAL PHYSICS, 152, 074506 (2020). (DOI: 10.1063/1.5144256) (abstract)
Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface, JA Greathouse and PF Weck and ME Gordon and E Kim and CR Bryan, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 085401 (2020). (DOI: 10.1088/1361-648X/ab5377) (abstract)
Metallic glass-formers in 2D exhibit the same scaling as in 3D between vibrational dynamics and structural relaxation, CA Massa and D Leporini and F Puosi, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 085701 (2020). (DOI: 10.1088/1361-648X/ab539c) (abstract)
Relaxation Time Spectrum and Dynamics of Stretched Polymer Chain in Dilute theta Solution: Implicit Solvent Model versus Explicit Solvent Model, N Yao and JT Li and F Gu and HJ Wang and Q Liao, MACROMOLECULAR THEORY AND SIMULATIONS, 29, 1900064 (2020). (DOI: 10.1002/mats.201900064) (abstract)
Neural Network Force Fields for Metal Growth Based on Energy Decompositions, Q Hu and MY Weng and X Chen and SC Li and F Pan and LW Wang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 364-1369 (2020). (DOI: 10.1021/acs.jpclett.9b03780) (abstract)
Role of Framework Flexibility in Ion Transport: A Molecular Dynamics Study of LiM2IV(PO4)(3), K Pramanik and K Sau and PP Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 4001-4009 (2020). (DOI: 10.1021/acs.jpcc.9b11624) (abstract)
Sorption and Diffusion of Methane and Carbon Dioxide in Amorphous Poly(alkyl acrylates): A Molecular Simulation Study, YF Yang and AKN Nair and SY Sun, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 1301-1310 (2020). (DOI: 10.1021/acs.jpcb.9b11840) (abstract)
The nucleation and growth of Helium hubbles at grain boundaries of bcc tungsten: a molecular dynamics simulation, LF Zhou and J Zhang and WH He and D Wang and X Su and DY Yang and YH Li, ACTA PHYSICA SINICA, 69, 046103 (2020). (DOI: 10.7498/aps.69.20191069) (abstract)
Evolution characteristics and hereditary mechanisms of clusters in rapidly solidified Pd82Si18 alloy, M Gao and YH Deng and DD Wen and ZA Tian and HP Zhao and P Peng, ACTA PHYSICA SINICA, 69, 046401 (2020). (DOI: 10.7498/aps.69.20190970) (abstract)
Sculpted ultracold neutral plasmas, VS Dharodi and MS Murillo, PHYSICAL REVIEW E, 101, 023207 (2020). (DOI: 10.1103/PhysRevE.101.023207) (abstract)
Steric Effects Control Dry Friction of H- and F-Terminated Carbon Surfaces, T Reichenbach and L Mayrhofer and T Kuwahara and M Moseler and G Moras, ACS APPLIED MATERIALS & INTERFACES, 12, 8805-8816 (2020). (DOI: 10.1021/acsami.9b18019) (abstract)
Quenching Thermal Transport in Aperiodic Superlattices: A Molecular Dynamics and Machine Learning Study, P Chakraborty and YD Liu and TF Ma and XX Guo and L Cao and R Hu and Y Wang, ACS APPLIED MATERIALS & INTERFACES, 12, 8795-8804 (2020). (DOI: 10.1021/acsami.9b18084) (abstract)
Atomic Diffusion Behavior and Interface Waveform on the Laser Shock Welding of Aluminum to Nickel, F Li and X Wang and XJ Wang and HX Liu, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 29, 1336-1345 (2020). (DOI: 10.1007/s11665-020-04671-7) (abstract)
A Dynamic Folded Hairpin Conformation Is Associated with alpha-Globin Activation in Erythroid Cells, AM Chiariello and S Bianco and AM Oudelaar and A Esposito and C Annunziatella and L Fiorillo and M Conte and A Corrado and A Prisco and MSC Larke and JM Telenius and R Sciarretta and F Musella and VJ Buckle and DR Higgs and JR Hughes and M Nicodemi, CELL REPORTS, 30, 2125-2135 (2020). (DOI: 10.1016/j.celrep.2020.01.044) (abstract)
Statistical complexity of potential energy landscape as a dynamic signature of the glass transition, D Han and D Wei and PH Cao and YJ Wang and LH Dai, PHYSICAL REVIEW B, 101, 064205 (2020). (DOI: 10.1103/PhysRevB.101.064205) (abstract)
Effect of Fluorine Patterns on Electronic Transport in Fluorinated Graphene, RD Yamaletdinov and VL Katkov and YA Nikiforov and AV Okotrub and VA Osipov, ADVANCED THEORY AND SIMULATIONS, 3, 1900199 (2020). (DOI: 10.1002/adts.201900199) (abstract)
The displacement field associated with the freezing of a melt and its role in determining crystal growth kinetics, G Sun and A Hawken and P Harrowell, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 3421-3426 (2020). (DOI: 10.1073/pnas.1915806117) (abstract)
Anisotropic viscoelastic phase separation in polydisperse hard rods leads to nonsticky gelation, C Ferreiro-Cordova and CP Royall and JS van Duijneveldt, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 3415-3420 (2020). (DOI: 10.1073/pnas.1909357117) (abstract)
Intermediate Structures of Nucleation and Growth during Solidification of CuO Constrained by Graphene, MK Ge and WJ Yuan and LL Zhou and ZL Deng and M Hu and X Li and J He and W Xi and J Luo, ADVANCED MATERIALS INTERFACES, 7, 1902047 (2020). (DOI: 10.1002/admi.201902047) (abstract)
Response Theory for Static and Dynamic Solvation of Ionic and Dipolar Solutes in Water, RJ Zhao and RC Remsing and JD Weeks, JOURNAL OF STATISTICAL PHYSICS, 180, 721-738 (2020). (DOI: 10.1007/s10955-020-02509-z) (abstract)
Structural transition dynamics of the formation of warm dense gold: From an atomic scale view, QY Zeng and JY Dai, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 63, 263011 (2020). (DOI: 10.1007/s11433-019-1466-2) (abstract)
Molecular interlayer intercalation of ethanol-water mixture towards GO laminated membranes, W Zhan and ZJ Xu and XN Yang, SEPARATION AND PURIFICATION TECHNOLOGY, 233, 116029 (2020). (DOI: 10.1016/j.seppur.2019.116029) (abstract)
Mechanism of atomic and close-to-atomic scale cutting of monocrystalline copper, WK Xie and FZ Fang, APPLIED SURFACE SCIENCE, 503, 144239 (2020). (DOI: 10.1016/j.apsusc.2019.144239) (abstract)
Atomistic simulation study of GO/HKUST-1 MOF membranes for seawater desalination via pervaporation, M Dahanayaka and R Babicheva and Z Chen and AWK Law and MS Wu and K Zhou, APPLIED SURFACE SCIENCE, 503, 144198 (2020). (DOI: 10.1016/j.apsusc.2019.144198) (abstract)
Study on soot evolution under different hydrogen addition conditions at high temperature by ReaxFF molecular dynamics, J Zhao and YY Lin and K Huang and MY Gu and K Lu and P Chen and Y Wang and BC Zhu, FUEL, 262, 116677 (2020). (DOI: 10.1016/j.fuel.2019.116677) (abstract)
Effect of water film on oil flow in quartz nanopores from molecular perspectives, SY Zhan and YL Su and ZH Jin and WD Wang and L Li, FUEL, 262, 116560 (2020). (DOI: 10.1016/j.fuel.2019.116560) (abstract)
Energy localization and excess fluctuations from long-range interactions in equilibrium molecular dynamics, RV Chamberlin and V Mujica and S Izvekov and JP Larentzos, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 540, 123228 (2020). (DOI: 10.1016/j.physa.2019.123228) (abstract)
Vacancy concentration of films and nanoparticles, G Wang and YS Xu and P Qian and YJ Su, COMPUTATIONAL MATERIALS SCIENCE, 173, 109416 (2020). (DOI: 10.1016/j.commatsci.2019.109416) (abstract)
Atomistic simulations of Epoxy/Water/Aluminum systems using the ReaxFF method, M Soleymanibrojeni and HW Shi and FC Liu and EH Han, COMPUTATIONAL MATERIALS SCIENCE, 173, 109424 (2020). (DOI: 10.1016/j.commatsci.2019.109424) (abstract)
Quantum Mechanics/Molecular Mechanics (QM/MM) applied to tribology: Real-time monitoring of tribochemical reactions of water at graphene edges, P Restuccia and M Ferrario and MC Righi, COMPUTATIONAL MATERIALS SCIENCE, 173, 109400 (2020). (DOI: 10.1016/j.commatsci.2019.109400) (abstract)
Atomistic modeling of dislocations in a random quinary high-entropy alloy, R Pasianot and D Farkas, COMPUTATIONAL MATERIALS SCIENCE, 173, 109366 (2020). (DOI: 10.1016/j.commatsci.2019.109366) (abstract)
Shock deformation and spallation of Cu bicrystals with (111) twist grain boundaries, XJ Long and X Liu and WL Zhang and YF Peng and GZ Wang, COMPUTATIONAL MATERIALS SCIENCE, 173, 109411 (2020). (DOI: 10.1016/j.commatsci.2019.109411) (abstract)
Atomistic simulations of the interaction between transmutation-produced Re and grain boundaries in tungsten, LX Liu and YC Chen and N Gao and WY Hu and SF Xiao and F Gao and HQ Deng, COMPUTATIONAL MATERIALS SCIENCE, 173, 109412 (2020). (DOI: 10.1016/j.commatsci.2019.109412) (abstract)
The investigation of molecular beam epitaxy growth of GaN by molecular dynamics simulation, K Liang and X Sun and G Wu and LB Zhang and S Liu and ZY Gan, COMPUTATIONAL MATERIALS SCIENCE, 173, 109426 (2020). (DOI: 10.1016/j.commatsci.2019.109426) (abstract)
Unified memory in HOOMD-blue improves node-level strong scaling, J Glaser and PS Schwendeman and JA Anderson and SC Glotzer, COMPUTATIONAL MATERIALS SCIENCE, 173, 109359 (2020). (DOI: 10.1016/j.commatsci.2019.109359) (abstract)
Pressure in rigid body molecular dynamics, J Glaser and X Zha and JA Anderson and SC Glotzer and A Travesset, COMPUTATIONAL MATERIALS SCIENCE, 173, 109430 (2020). (DOI: 10.1016/j.commatsci.2019.109430) (abstract)
Mechanical behaviour of kirigami graphene under shear loading, M Gamil and QX Pei and YY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 173, 109462 (2020). (DOI: 10.1016/j.commatsci.2019.109462) (abstract)
Development and application of EAM potentials for Ti, Al and Nb with enhanced planar fault energy of Ti, C Cheng and YL Ma and QL Bao and X Wang and JX Sun and G Zhou and H Wang and YX Liu and DS Xu, COMPUTATIONAL MATERIALS SCIENCE, 173, 109432 (2020). (DOI: 10.1016/j.commatsci.2019.109432) (abstract)
Atomic insight into the solidification of Cu melt confined in graphene nanoslits, RR Fang and W Wang and LJ Guo and K Zhang and XH Zhang and H Li, JOURNAL OF CRYSTAL GROWTH, 532, 125382 (2020). (DOI: 10.1016/j.jcrysgro.2019.125382) (abstract)
BOPcat software package for the construction and testing of tight- binding models and bond-order potentials, AN Ladines and T Hammerschmidt and R Drautz, COMPUTATIONAL MATERIALS SCIENCE, 173, 109455 (2020). (DOI: 10.1016/j.commatsci.2019.109455) (abstract)
HOOMD-blue: A Python package for high-performance molecular dynamics and hard particle Monte Carlo simulations, JA Anderson and J Glaser and SC Glotzer, COMPUTATIONAL MATERIALS SCIENCE, 173, 109363 (2020). (DOI: 10.1016/j.commatsci.2019.109363) (abstract)
Multi-Interval Trajectory Recording for Efficient Analyses of Time Correlations, K Hagita and T Murashima, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 89, 024002 (2020). (DOI: 10.7566/JPSJ.89.024002) (abstract)
Amide A band is a fingerprint for water dynamics in reverse osmosis polyamide membranes, D Surblys and T Yamada and B Thomsen and T Kawakami and I Shigemoto and J Okabe and T Ogawa and M Kimura and Y Sugita and K Yagi, JOURNAL OF MEMBRANE SCIENCE, 596, 117705 (2020). (DOI: 10.1016/j.memsci.2019.117705) (abstract)
Atomic insight into water and ion transport in 2D interlayer nanochannels of graphene oxide membranes: Implication for desalination, W Li and L Zhang and XY Zhang and MT Zhang and TF Liu and SG Chen, JOURNAL OF MEMBRANE SCIENCE, 596, 117744 (2020). (DOI: 10.1016/j.memsci.2019.117744) (abstract)
Study of amorphous boron carbide (a-BxC) materials using Molecular Dynamics (MD) and Hybrid Reverse Monte Carlo (HRMC), R Khadka and N Baishnab and G Opletal and R Sakidja, JOURNAL OF NON-CRYSTALLINE SOLIDS, 530, 119783 (2020). (DOI: 10.1016/j.jnoncrysol.2019.119783) (abstract)
Size-dependent elastic modulus of nanoporous Au nanopillars, S Mathesan and D Mordehai, ACTA MATERIALIA, 185, 441-452 (2020). (DOI: 10.1016/j.actamat.2019.12.018) (abstract)
Mobility of dislocations in aluminum: The role of non-Schmid stress state, K Dang and D Bamney and L Capolungo and DE Spearot, ACTA MATERIALIA, 185, 420-432 (2020). (DOI: 10.1016/j.actamat.2019.12.021) (abstract)
Fracture in nanoporous gold: An integrated computational and experimental study, N Beets and J Stuckner and M Murayama and D Farkas, ACTA MATERIALIA, 185, 257-270 (2020). (DOI: 10.1016/j.actamat.2019.12.008) (abstract)
Ultra-high strength and plasticity mediated by partial dislocations and defect networks: Part I: Texture effect, RZ Su and D Neffati and Q Li and SC Xue and J Cho and J Li and J Ding and YF Zhang and CC Fan and HY Wang and Y Kulkarni and XH Zhang, ACTA MATERIALIA, 185, 181-192 (2020). (DOI: 10.1016/j.actamat.2019.11.049) (abstract)
Prediction of a wide variety of linear complexions in face centered cubic alloys, V Turlo and TJ Rupert, ACTA MATERIALIA, 185, 129-141 (2020). (DOI: 10.1016/j.actamat.2019.11.069) (abstract)
Formation and stability of long basal-prismatic facets in Mg, K Dang and SJ Wang and MY Gong and RJ McCabe and J Wang and L Capolungo, ACTA MATERIALIA, 185, 119-128 (2020). (DOI: 10.1016/j.actamat.2019.11.070) (abstract)
A decohesion pathway for hydrogen embrittlement in nickel: Mechanism and quantitative prediction, A Tehranchi and X Zhou and WA Curtin, ACTA MATERIALIA, 185, 98-109 (2020). (DOI: 10.1016/j.actamat.2019.11.062) (abstract)
The effect of two layers of graphene with a striped pattern on wettability parameters of the biodroplets, F Akbari and M Foroutan, ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 26, 407-427 (2020). (DOI: 10.1007/s10450-020-00211-w) (abstract)
Molecular dynamics study of pristine and defective hexagonal BN, SiC and SiGe monolayers, K Sadki and FZ Zanane and M Ouahman and LB Drissi, MATERIALS CHEMISTRY AND PHYSICS, 242, 122474 (2020). (DOI: 10.1016/j.matchemphys.2019.122474) (abstract)
Ion transport mechanisms in salt-doped polymerized zwitterionic electrolytes, JR Keith and V Ganesan, JOURNAL OF POLYMER SCIENCE, 58, 578-588 (2020). (DOI: 10.1002/pol.20190099) (abstract)
Melting properties of alkali halides and the cation-anion size difference: A molecular dynamics study, D Zakiryanov and M Kobelev and N Tkachev, FLUID PHASE EQUILIBRIA, 506, 112369 (2020). (DOI: 10.1016/j.fluid.2019.112369) (abstract)
Molecular dynamics investigation of electric field altered behavior of lithium ion battery electrolytes, B Ravikumar and M Mynam and B Rai, JOURNAL OF MOLECULAR LIQUIDS, 300, 112252 (2020). (DOI: 10.1016/j.molliq.2019.112252) (abstract)
Effect of temperature difference on the mechanical responses of ribbon kirigami: Toward the highly stretchable conductors, YF Wang and CG Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 168, 105301 (2020). (DOI: 10.1016/j.ijmecsci.2019.105301) (abstract)
Molecular insights into the thermal stability of gold superlattices, XP Liu and P Lu and H Zhai and FY Xie, NANOTECHNOLOGY, 31, 085704 (2020). (DOI: 10.1088/1361-6528/ab546d) (abstract)
Diameter-dependent polygonal cross section for holey phenine nanotubes, HT Yu and M Yang and WP Zhu and TEC Chang and JW Jiang, NANOTECHNOLOGY, 31, 085702 (2020). (DOI: 10.1088/1361-6528/ab53a6) (abstract)
Recovery from mechanical degradation of graphene by defect enlargement, BW Zheng and GX Gu, NANOTECHNOLOGY, 31 (2020). (DOI: 10.1088/1361-6528/ab5401) (abstract)
Response of glassy liquids to thermal gradients, V Vaibhav and J Horbach and P Chaudhuri, PHYSICAL REVIEW E, 101, 022605 (2020). (DOI: 10.1103/PhysRevE.101.022605) (abstract)
Characterization of entanglements in glassy polymeric ensembles using the Gaussian linking number, R Ahmad and S Paul and S Basu, PHYSICAL REVIEW E, 101, 022503 (2020). (DOI: 10.1103/PhysRevE.101.022503) (abstract)
Ion pair correlations due to interference between solvent polarizations induced in water, P Banerjee and B Bagchi, JOURNAL OF CHEMICAL PHYSICS, 152, 064501 (2020). (DOI: 10.1063/1.5133753) (abstract)
Superhelices with tunable twisting power directed from supramolecular pairing of focal asymmetry in achiral dendron-jacketed block copolymers, IM Lin and CM Chou and MC Li and RH Guo and CK Lee and HJ Li and YW Chiang and YH Lin and YC Lee and CJ Su and US Jeng and WT Chuang, JOURNAL OF MATERIALS CHEMISTRY C, 8, 1923-1932 (2020). (DOI: 10.1039/c9tc06135e) (abstract)
Dissipative particle dynamics with energy conservation: Isoenergetic integration and transport properties, FA Soleymani and M Ripoll and G Gompper and DA Fedosov, JOURNAL OF CHEMICAL PHYSICS, 152, 064112 (2020). (DOI: 10.1063/1.5119778) (abstract)
Studying rare events using forward-flux sampling: Recent breakthroughs and future outlook, S Hussain and A Haji-Akbari, JOURNAL OF CHEMICAL PHYSICS, 152, 060901 (2020). (DOI: 10.1063/1.5127780) (abstract)
The effect of hydrodynamics on the crystal nucleation of nearly hard spheres, G Fiorucci and GM Coli and JT Padding and M Dijkstra, JOURNAL OF CHEMICAL PHYSICS, 152, 064903 (2020). (DOI: 10.1063/1.5137815) (abstract)
Insights into the pi - pi interaction driven non-covalent functionalization of carbon nanotubes of various diameters by conjugated fluorene and carbazole copolymers, R Benda and G Zucchi and E Cances and B Lebental, JOURNAL OF CHEMICAL PHYSICS, 152, 064708 (2020). (DOI: 10.1063/1.5133634) (abstract)
Liquids relax and unify strain in graphene, LA Belyaeva and L Jiang and A Soleimani and J Methorst and HJ Risselada and GF Schneider, NATURE COMMUNICATIONS, 11, 898 (2020). (DOI: 10.1038/s41467-020-14637-x) (abstract)
Colloidal particle gel models using many-body potential interactions, H Hatami-Marbini and JB Coulibaly, PHYSICAL REVIEW E, 101, 020601 (2020). (DOI: 10.1103/PhysRevE.101.020601) (abstract)
Reaction Mechanism of the Aluminum Nanoparticle: Physicochemical Reaction and Heat/Mass Transfer, QZ Chu and BL Shi and LJ Liao and XR Zou and KH Luo and NF Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 3886-3894 (2020). (DOI: 10.1021/acs.jpcc.9b11410) (abstract)
Chirality-Selective Transport of Benzene Molecules on Carbon Nanotubes, Z Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 3851-3856 (2020). (DOI: 10.1021/acs.jpcc.9b10706) (abstract)
Signatures of Ion Pairing and Aggregation in the Vibrational Spectroscopy of Super-Concentrated Aqueous Lithium Bistriflimide Solutions, NHC Lewis and Y Zhang and B Dereka and EV Carino and EJ Maginn and A Tokmakoff, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 3470-3481 (2020). (DOI: 10.1021/acs.jpcc.9b10477) (abstract)
Effects of Strontium incorporation to Mg-Zn-Ca biodegradable bulk metallic glass investigated by molecular dynamics simulation and density functional theory calculation, SJ Sun and SP Ju and CC Yang and KC Chang and IJ Lee, SCIENTIFIC REPORTS, 10, 2515 (2020). (DOI: 10.1038/s41598-020-58789-8) (abstract)
How imidazolium-based ionic liquids solubilize the poorly soluble ibuprofen? A theoretical study, YP Huang and YH Ji and M Zhang and DF Ouyang, AICHE JOURNAL, 66, e16940 (2020). (DOI: 10.1002/aic.16940) (abstract)
Thickness and strain dependence of piezoelectric coefficient in BaTiO3 thin films, KP Kelley and DE Yilmaz and L Collins and Y Sharma and HN Lee and D Akbarian and ACT van Duin and P Ganesh and RK Vasudevan, PHYSICAL REVIEW MATERIALS, 4, 024407 (2020). (DOI: 10.1103/PhysRevMaterials.4.024407) (abstract)
Hybrid quantum/classical study of hydrogen-decorated screw dislocations in tungsten: Ultrafast pipe diffusion, core reconstruction, and effects on glide mechanism, P Grigorev and TD Swinburne and JR Kermode, PHYSICAL REVIEW MATERIALS, 4, 023601 (2020). (DOI: 10.1103/PhysRevMaterials.4.023601) (abstract)
Molecular Dynamics Simulation of Displacement Cascades in Nb, XQ Ma and KJ Yang and YQ Xu and XC Du and JJ Zhou and RZ Xiao, ACTA METALLURGICA SINICA, 56, 249-256 (2020). (DOI: 10.11900/0412.1961.2019.00203) (abstract)
Research on microstructure deformation mechanism of crack tip in titanium under tension along different orientations, XS Shi and XT Feng and BW Zhang and Y Sun and WF He and LC Zhou, MOLECULAR SIMULATION, 46, 440-447 (2020). (DOI: 10.1080/08927022.2020.1720915) (abstract)
Understanding the Loading Dependence of Adsorbate Diffusivities in Hierarchical Metal-Organic Frameworks, HY Chen and RQ Snurr, LANGMUIR, 36, 1372-1378 (2020). (DOI: 10.1021/acs.langmuir.9b03802) (abstract)
Modeling Enantiomeric Separations as an Interfacial Process Using Amylose Tris(3,5-dimethylphenyl carbamate) (ADMPC) Polymers Coated on Amorphous Silica, XY Wang and CJ Jameson and S Murad, LANGMUIR, 36, 1113-1124 (2020). (DOI: 10.1021/acs.langmuir.9b03248) (abstract)
Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects, F Schmalz and WA Kopp and LC Kroger and K Leonhard, ACS OMEGA, 5, 2242-2253 (2020). (DOI: 10.1021/acsomega.9b03383) (abstract)
Micelle Self-Assembly and Chain Exchange Kinetics of Tadpole Block Copolymers with a Cyclic Corona Block, A Prhashanna and EE Dormidontova, MACROMOLECULES, 53, 982-991 (2020). (DOI: 10.1021/acs.macromol.9b02398) (abstract)
Effect of Host Incompatibility and Polarity Contrast on Ion Transport in Ternary Polymer-Polymer-Salt Blend Electrolytes, BK Wheatle and NA Lynd and V Ganesan, MACROMOLECULES, 53, 875-884 (2020). (DOI: 10.1021/acs.macromol.9b02510) (abstract)
Molecular Dynamics Test of the Stress-Thermal Rule in Polyethylene and Polystyrene Entangled Melts, DN Simavilla and AP Sgouros and GG Vogiatzis and C Tzoumanekas and V Georgilas and WMH Verbeeten and DN Theodorou, MACROMOLECULES, 53, 789-802 (2020). (DOI: 10.1021/acs.macromol.9b02088) (abstract)
Silicene Anodes for Lithium-Ion Batteries on Metal Substrates, AY Galashev and KA Ivanichkina, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 167, 050510 (2020). (DOI: 10.1149/1945-7111/ab717a) (abstract)
The unexpected virtue of almost: Exploiting MPI collective operations to approximately coordinate checkpoints, S Levy and KB Ferreira and P Widener, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 32, e4890 (2020). (DOI: 10.1002/cpe.4890) (abstract)
Communication-aware message matching in MPI, SM Ghazimirsaeed and SH Mirsadeghi and A Afsahi, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 32, e4862 (2020). (DOI: 10.1002/cpe.4862) (abstract)
Hardware MPI message matching: Insights into MPI matching behavior to inform design, K Ferreira and RE Grant and MJ Levenhagen and S Levy and T Groves, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 32, e5150 (2020). (DOI: 10.1002/cpe.5150) (abstract)
Nano-engineering of the mechanical properties of tobermorite 14 angstrom with graphene via molecular dynamics simulations, B Al-Muhit and F Sanchez, CONSTRUCTION AND BUILDING MATERIALS, 233, 117237 (2020). (DOI: 10.1016/j.conbuildmat.2019.117237) (abstract)
A quantitative criterion for predicting solid-state disordering during high strain rate deformation, MF Becker and D Kovar, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 065405 (2020). (DOI: 10.1088/1361-648X/abc4ef) (abstract)
Phase behaviour and dynamical features of a two-dimensional binary mixture of active/passive spherical particles, DR Rodriguez and F Alarcon and R Martinez and J Ramirez and C Valeriani, SOFT MATTER, 16, 1162-1169 (2020). (DOI: 10.1039/c9sm01803d) (abstract)
Thermal transport in amorphous small organic materials: a mechanistic study, T Zhou and ZH Li and YJ Cheng and YX Ni and S Volz and D Donadio and SY Xiong and WQ Zhang and XH Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 3058-3065 (2020). (DOI: 10.1039/c9cp05938e) (abstract)
How does hydrogen bond network analysis reveal the golden ratio of water-glycerol mixtures?, TR Fisher and GB Zhou and YJ Shi and LL Huang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 2887-2907 (2020). (DOI: 10.1039/c9cp06246g) (abstract)
The stability and reaction mechanism of a LiF/electrolyte interface: insight from density functional theory, BK Zhang and Z Lin and HB Chen and LW Wang and F Pan, JOURNAL OF MATERIALS CHEMISTRY A, 8, 2613-2617 (2020). (DOI: 10.1039/c9ta10170e) (abstract)
Waterlike anomalies in hard core-soft shell nanoparticles using an effective potential approach: Pinned vs adsorbed polymers, MS Marques and TPO Nogueira and RF Dillenburg and MC Barbosa and JR Bordin, JOURNAL OF APPLIED PHYSICS, 127, 054701 (2020). (DOI: 10.1063/1.5128938) (abstract)
Countersolvent Electrolytes for Lithium-Metal Batteries, N Piao and X Ji and H Xu and XL Fan and L Chen and SF Liu and MN Garaga and SC Greenbaum and L Wang and CS Wang and XM He, ADVANCED ENERGY MATERIALS, 10, 1903568 (2020). (DOI: 10.1002/aenm.201903568) (abstract)
Searching for correlations between vibrational spectral features and structural parameters of silicate glass network, HS Liu and SH Hahn and MG Ren and M Thiruvillamalai and TM Gross and JC Du and ACT van Duin and SH Kim, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 3575-3589 (2020). (DOI: 10.1111/jace.17036) (abstract)
Atomistic simulations of anisotropic mechanical behavior in non- stoichiometric gadolinia-doped ceria solid electrolytes, TY Guan and ZQ Yang and Y Sun and YH Jing and WF Guo, INTERNATIONAL JOURNAL OF ENERGY RESEARCH, 44, 3547-3557 (2020). (DOI: 10.1002/er.5105) (abstract)
Tandem Molecular Dynamics and Continuum Studies of Shock-Induced Pore Collapse in TATB, PH Zhao and SY Lee and T Sewell and HS Udaykumar, PROPELLANTS EXPLOSIVES PYROTECHNICS, 45, 196-222 (2020). (DOI: 10.1002/prep.201900382) (abstract)
Tunable phonon nanocapacitor built by carbon schwarzite based host- guest system, ZW Zhang and SQ Hu and Q Xi and T Nakayama and S Volz and J Chen and BW Li, PHYSICAL REVIEW B, 101, 081402 (2020). (DOI: 10.1103/PhysRevB.101.081402) (abstract)
Acoustic and double elastic shock waves in single-crystal graphene, XJ Long and Y Cai and WR Jian and L Wang and SN Luo, JOURNAL OF APPLIED PHYSICS, 127, 055101 (2020). (DOI: 10.1063/1.5132925) (abstract)
Dislocation energy and line tension in molecular crystal cyclotetramethylene tetranitramine (beta-HMX), M Khan and CR Picu, JOURNAL OF APPLIED PHYSICS, 127, 055108 (2020). (DOI: 10.1063/1.5140195) (abstract)
Thermodynamic models for H2O-CO2-H-2 mixtures in near-critical and supercritical regions of water, YB Liu and BY Cao, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 4297-4304 (2020). (DOI: 10.1016/j.ijhydene.2019.12.084) (abstract)
Thermal boundary conductance between high thermal conductivity boron arsenide and silicon, ZY Wei and Z Yang and M Liu and HL Wu and YF Chen and F Yang, JOURNAL OF APPLIED PHYSICS, 127, 055105 (2020). (DOI: 10.1063/1.5139669) (abstract)
Anomalous proton conduction behavior across a nanoporous two- dimensional conjugated aromatic polymer membrane, L Shi and ZX Ying and A Xu and YH Cheng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 2978-2985 (2020). (DOI: 10.1039/c9cp06372b) (abstract)
A family of all sp(2)-bonded carbon allotropes of topological semimetals with strain-robust nodal-lines, ZQ Zhao and ZH Zhang and WL Guo, JOURNAL OF MATERIALS CHEMISTRY C, 8, 1548-1555 (2020). (DOI: 10.1039/c9tc05470g) (abstract)
Exploring the landscape of Buckingham potentials for silica by machine learning: Soft vs hard interatomic forcefields, H Liu and YP Li and ZP Fu and K Li and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 152, 051101 (2020). (DOI: 10.1063/1.5136041) (abstract)
Dynamic heterogeneity and collective motion in star polymer melts, JP Fan and H Emamy and A Chremos and JF Douglas and FW Starr, JOURNAL OF CHEMICAL PHYSICS, 152, 054904 (2020). (DOI: 10.1063/1.5135731) (abstract)
Peptide Capping Agent Design for Gold (111) Facet by Molecular Simulation and Experimental Approaches, CH Lin and SP Ju and JW Su and DE Li, SCIENTIFIC REPORTS, 10, 2090 (2020). (DOI: 10.1038/s41598-020-59144-7) (abstract)
Size-Dependent Electrochemical Properties of Pure Metallic Nanoparticles, HX Ma and PP Gao and P Qian and YJ Su, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 3403-3409 (2020). (DOI: 10.1021/acs.jpcc.9b10962) (abstract)
Mechanical Strength Management of Polymer Composites through Tuning Transient Networks, XZ Cao and H Merlitz and CX Wu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 710-715 (2020). (DOI: 10.1021/acs.jpclett.9b03697) (abstract)
First-Order Phase Transition in Liquid Ag to the Heterogeneous G-Phase, Q An and WL Johnson and K Samwer and SL Corona and WA Goddard, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 632-645 (2020). (DOI: 10.1021/acs.jpclett.9b03699) (abstract)
Water Structure, Dynamics, and Sum-Frequency Generation Spectra at Electrified Graphene Interfaces, YW Zhang and HB de Aguiar and JT Hynes and D Laage, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 624-631 (2020). (DOI: 10.1021/acs.jpclett.9b02924) (abstract)
Controllable Explosion of Nanobomb by Modifying Nanocontainer and External Shocks, WC Jeon and JH Lee and JC Kim and SH Jung and SG Cho and SK Kwak, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 3341-3351 (2020). (DOI: 10.1021/acs.jpcc.9b09140) (abstract)
Zeta Potential Determination from Molecular Simulations, D Biriukov and P Fibich and M Predota, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 3159-3170 (2020). (DOI: 10.1021/acs.jpcc.9b11371) (abstract)
The role of urea in the solubility of cellulose in aqueous quaternary ammonium hydroxide, MG Walters and AD Mando and WM Reichert and CW West and KN West and BD Rabideau, RSC ADVANCES, 10, 5919-5929 (2020). (DOI: 10.1039/c9ra07989k) (abstract)
The beta(1) Triad-Related Configurations in a Mg-RE Alloy, YM Zhu and H Zhang and SW Xu and JF Nie, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 51, 1887-1896 (2020). (DOI: 10.1007/s11661-020-05651-1) (abstract)
Molecular Dynamics Study of Tension Process of Ni-Based Superalloy, H Li and W Du and Y Liu, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 33, 741-750 (2020). (DOI: 10.1007/s40195-020-01004-4) (abstract)
Interpolyelectrolyte Complex Dissociation vs Polyelectrolyte Desorption from Oppositely Charged Surface upon Salt Addition, IV Portnov and II Potemkin, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 914-920 (2020). (DOI: 10.1021/acs.jpcb.9b10678) (abstract)
Atomistic Mechanism of Anisotropic Heat Conduction in the Liquid Crystal 4-Heptyl-4 '-cyanobiphenyl: All-Atom Molecular Dynamics, R Sasaki and Y Takahashi and Y Hayashi and S Kawauchi, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 881-889 (2020). (DOI: 10.1021/acs.jpcb.9b08158) (abstract)
Crowding-Induced Uncompetitive Inhibition of Lactate Dehydrogenase: Role of Entropic Pushing, M Matic and S Saurabh and J Hamacek and F Piazza, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 727-734 (2020). (DOI: 10.1021/acs.jpcb.9b09596) (abstract)
Bio-inspired self-folding strategy to break the trade-off between strength and ductility in carbon-nanoarchitected materials, XZ Jia and Z Liu and EL Gao, NPJ COMPUTATIONAL MATERIALS, 6, 13 (2020). (DOI: 10.1038/s41524-020-0279-8) (abstract)
3D Graphene as an Unconventional Support Material for Ionic Liquid Membranes: Computational Insights into Gas Separations, F Rahmani and S Nouranian and YC Chiew, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 59, 2203-2210 (2020). (DOI: 10.1021/acs.iecr.9b05475) (abstract)
110th Anniversary: Particle Size Effect on Enhanced Graphitization and Electrical Conductivity of Suspended Gold/Carbon Composite Nanofibers, K Mondal and T Maitra and AK Srivastava and G Pawar and MD McMurtrey and A Sharma, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 59, 1944-1952 (2020). (DOI: 10.1021/acs.iecr.9b06592) (abstract)
Controlled Manipulation and Multiscale Modeling of Suspended Silicon Nanostructures under Site-Specific Ion Irradiation, V Garg and B Kamaliya and RK Singh and AS Panwar and J Fu and RG Mote, ACS APPLIED MATERIALS & INTERFACES, 12, 6581-6589 (2020). (DOI: 10.1021/acsami.9b17941) (abstract)
Controlling solid-liquid interfacial energy anisotropy through the isotropic liquid, L Wang and JJ Hoyt and N Wang and N Provatas and CW Sinclair, NATURE COMMUNICATIONS, 11, 724 (2020). (DOI: 10.1038/s41467-020-14530-7) (abstract)
Zr segregation in Ni-Zr alloy: implication on deformation mechanism during shear loading and bending creep, S Pal and KV Reddy and DE Spearot, JOURNAL OF MATERIALS SCIENCE, 55, 6172-6186 (2020). (DOI: 10.1007/s10853-020-04411-1) (abstract)
Grain-Size-Dependent Grain Boundary Deformation during Yielding in Nanocrystalline Materials Using Atomistic Simulations, SS Rajaram and A Gupta and GB Thompson and J Gruber and A Jablokow and GJ Tucker, JOM, 72, 1745-1754 (2020). (DOI: 10.1007/s11837-020-04036-4) (abstract)
Temperature-Dependent Mechanical Properties of Graphene/Cu Nanocomposites with In-Plane Negative Poisson's Ratios, Y Fan and Y Xiang and HS Shen, RESEARCH, 2020, UNSP 5618021 (2020). (DOI: 10.34133/2020/5618021) (abstract)
Heat transport behavior of bicrystal ZnO containing tilt grain boundary, YG Liu and YQ Bian and ZH Han, ACTA PHYSICA SINICA, 69, 033101 (2020). (DOI: 10.7498/aps.69.20190627) (abstract)
Unveiling the influence of interfacial bonding and dynamics on solid/liquid interfacial structures: An ab initio molecular dynamics study of (0001) sapphire-liquid Al interfaces, SD Ma and R Yan and NF Zong and RL Davidchack and T Jing and HB Dong, PHYSICAL REVIEW MATERIALS, 4, 023401 (2020). (DOI: 10.1103/PhysRevMaterials.4.023401) (abstract)
Understanding the cavitation and crazing behavior in the polymer nanocomposite by tuning shape and size of nanofiller, H Zhang and RB Ma and DD Luo and W Xu and YF Zhao and XY Zhao and YY Gao and LQ Zhang, POLYMER, 188, 122103 (2020). (DOI: 10.1016/j.polymer.2019.122103) (abstract)
Supergiant elasticity and fracture of 3D spirally wound MoS2, JY Wu and JY He and P Ariza and M Ortiz and ZL Zhang, INTERNATIONAL JOURNAL OF FRACTURE, 223, 39-52 (2020). (DOI: 10.1007/s10704-020-00427-5) (abstract)
Quantifying the pressure-dependence of work of adhesion in silicon- diamond contacts, RM Chen and SB Vishnubhotla and SR Khanal and TDB Jacobs and A Martini, APPLIED PHYSICS LETTERS, 116, 051602 (2020). (DOI: 10.1063/1.5127533) (abstract)
Poly(3-hexylthiophene) (P3HT) and Phenyl-C61-Butyric Acid Methyl Ester (PC61BM) Based Bulk Heterojunction Solar Cells Containing Silica and Titanium Dioxide Nanorods: Molecular Dynamics Simulations, M Garg and V Padmanabhan, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 20, 858-870 (2020). (DOI: 10.1166/jnn.2020.16892) (abstract)
Enhanced interfacial characteristics in PLA/graphene composites through numerically-designed interface treatment, K Hasheminejad and A Montazeri, APPLIED SURFACE SCIENCE, 502, 144150 (2020). (DOI: 10.1016/j.apsusc.2019.144150) (abstract)
Morphology prediction of portlandite: Atomistic simulations and experimental research, X Chen and SF Wei and QQ Wang and ML Tang and XD Shen and X Zou and YS Shen and B Ma, APPLIED SURFACE SCIENCE, 502, 144296 (2020). (DOI: 10.1016/j.apsusc.2019.144296) (abstract)
Systematic examination of the links between composition and physical properties in surrogate fuel mixtures using molecular dynamics, S Maskey and BH Morrow and MZ Gustafson and DJL Prak and PT Mikulski and JA Harrison, FUEL, 261, 116247 (2020). (DOI: 10.1016/j.fuel.2019.116247) (abstract)
Molecular dynamics of aqueous salt solutions in clay nanopores under the thermodynamic conditions of hydraulic fracturing: Interplay between solution structure and molecular diffusion, B Plankova and M Lisal, FLUID PHASE EQUILIBRIA, 505, 112355 (2020). (DOI: 10.1016/j.fluid.2019.112355) (abstract)
Asymmetrical propagation mechanism of the crack in bcc iron, ZF Zhao and ZY Qin and FL Chu, COMPUTATIONAL MATERIALS SCIENCE, 172, 109341 (2020). (DOI: 10.1016/j.commatsci.2019.109341) (abstract)
Microscale investigations of mechanical responses of TKX-50 based polymer bonded explosives using MD simulations, C Yu and L Yang and HY Chen and YH Qin and TL Wang and W Sun and CW Wang, COMPUTATIONAL MATERIALS SCIENCE, 172, 109287 (2020). (DOI: 10.1016/j.commatsci.2019.109287) (abstract)
Diboron-porphyrin monolayer: A new 2D semiconductor, RM Tromer and IM Felix and A Freitas and S Azevedo and LFC Pereira, COMPUTATIONAL MATERIALS SCIENCE, 172, 109338 (2020). (DOI: 10.1016/j.commatsci.2019.109338) (abstract)
Mechanical properties of bonded few-layered graphene via uniaxial test: A molecular dynamics simulation study, J Shi and CW Hu and JH Shen and K Cai and JB Wang, COMPUTATIONAL MATERIALS SCIENCE, 172, 109295 (2020). (DOI: 10.1016/j.commatsci.2019.109295) (abstract)
Stability, elastic properties and deformation behavior of graphene- based diamond-like phases, LK Rysaeva and DS Lisovenko and VA Gorodtsov and JA Baimova, COMPUTATIONAL MATERIALS SCIENCE, 172, 109355 (2020). (DOI: 10.1016/j.commatsci.2019.109355) (abstract)
Understanding the strain rate sensitivity of nanocrystalline copper using molecular dynamics simulations, A Rida and M Micoulaut and E Rouhaud and A Makke, COMPUTATIONAL MATERIALS SCIENCE, 172, 109294 (2020). (DOI: 10.1016/j.commatsci.2019.109294) (abstract)
Shock velocity-dependent elastic-plastic collapse of pre-existing stacking fault tetrahedron in single crystal Cu, KV Reddy and S Pal, COMPUTATIONAL MATERIALS SCIENCE, 172, 109390 (2020). (DOI: 10.1016/j.commatsci.2019.109390) (abstract)
Twinning, phase transformation and dislocation evolution in single crystal titanium under uniaxial strain conditions: A molecular dynamics study, S Rawat and N Mitra, COMPUTATIONAL MATERIALS SCIENCE, 172, 109325 (2020). (DOI: 10.1016/j.commatsci.2019.109325) (abstract)
Molecular dynamics investigation of threshold displacement energies in CaF2, J Morris and BJ Cowen and S Teysseyre and AA Hecht, COMPUTATIONAL MATERIALS SCIENCE, 172, 109293 (2020). (DOI: 10.1016/j.commatsci.2019.109293) (abstract)
Effects of gamma/gamma interfaces in TiAl lamellae subjected to uniaxial tensile loading, W Li and W Yu and Q Xu and JX Zhou and H Nan and YJ Yin and X Feng and X Shen, COMPUTATIONAL MATERIALS SCIENCE, 172, 109361 (2020). (DOI: 10.1016/j.commatsci.2019.109361) (abstract)
Dynamics of changes in stress autocorrelation functions of aluminum melt during ultrafast cooling, EM Kirova and GE Norman and VV Pisarev, COMPUTATIONAL MATERIALS SCIENCE, 172, 109367 (2020). (DOI: 10.1016/j.commatsci.2019.109367) (abstract)
Multiscale modeling of copper and copper/nickel nanofoams under compression, H Ke and AG Jimenez and DAR Da Silva and I Mastorakos, COMPUTATIONAL MATERIALS SCIENCE, 172, 109290 (2020). (DOI: 10.1016/j.commatsci.2019.109290) (abstract)
Thermophysical properties of (UxAm1-x)O-2 MOX fuel, E Jossou and L Malakkal and J Ranasingh and B Szpunar and J Szpunar, COMPUTATIONAL MATERIALS SCIENCE, 172, 109324 (2020). (DOI: 10.1016/j.commatsci.2019.109324) (abstract)
A coarse-graining approach for modeling nonlinear mechanical behavior of FCC nano-crystals, M Jahanshahi and M Vokhshoori and AR Khoei, COMPUTATIONAL MATERIALS SCIENCE, 172, 109357 (2020). (DOI: 10.1016/j.commatsci.2019.109357) (abstract)
Non-monotonic behavior of the lateral diffusivity in an adsorbate as a function of the surface coverage, J Hou and L Liu and E Mamontov, COMPUTATIONAL MATERIALS SCIENCE, 172, 109299 (2020). (DOI: 10.1016/j.commatsci.2019.109299) (abstract)
Inter-molecular interactions in ultrahigh molecular weight polyethylene single crystals, SC Chowdhury and S Sockalingam and JW Gillespie, COMPUTATIONAL MATERIALS SCIENCE, 172, 109360 (2020). (DOI: 10.1016/j.commatsci.2019.109360) (abstract)
Effects of orientation, lattice defects and temperature on plasticity and phase transition in ramp-compressed single crystal iron, N Amadou and T De Resseguier and A Dragon and E Brambrink, COMPUTATIONAL MATERIALS SCIENCE, 172, 109318 (2020). (DOI: 10.1016/j.commatsci.2019.109318) (abstract)
Enhanced catalyst performance through compartmentalization exemplified by colloidal L-proline modified microgel catalysts, D Kleinschmidt and MS Fernandes and M Mork and AA Meyer and J Krischel and MV Anakhov and RA Gumerov and II Potemkin and M Rueping and A Pich, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 559, 76-87 (2020). (DOI: 10.1016/j.jcis.2019.10.005) (abstract)
Comparative study of melting of graphite and graphene, YD Fomin and VV Brazhkin, CARBON, 157, 767-778 (2020). (DOI: 10.1016/j.carbon.2019.10.065) (abstract)
Mechanical and energy-absorption properties of schwarzites, LC Felix and CF Woellner and DS Galvao, CARBON, 157, 670-680 (2020). (DOI: 10.1016/j.carbon.2019.10.066) (abstract)
Machine learning-based design of porous graphene with low thermal conductivity, J Wan and JW Jiang and HS Park, CARBON, 157, 262-269 (2020). (DOI: 10.1016/j.carbon.2019.10.037) (abstract)
Anisotropic nature of thermal conductivity in graphene spirals revealed by molecular dynamics simulations, S Norouzi and MMS Fakhrabadi, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 137, 109228 (2020). (DOI: 10.1016/j.jpcs.2019.109228) (abstract)
Rejuvenated metallic glass strips produced via twin-roll casting, L Zhang and Y Wu and SD Feng and W Li and HW Zhang and HM Fu and H Li and ZW Zhu and HF Zhang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 38, 73-79 (2020). (DOI: 10.1016/j.jmst.2019.08.022) (abstract)
AADIS: An atomistic analyzer for dislocation character and distribution, BN Yao and RF Zhang, COMPUTER PHYSICS COMMUNICATIONS, 247, 106857 (2020). (DOI: 10.1016/j.cpc.2019.07.020) (abstract)
General energy-strain scheme for accurate evaluation of the Born elasticity term for solid and liquid systems under finite temperature and pressure conditions, M Xiong and XJ Zhao and N Li and H Xu, COMPUTER PHYSICS COMMUNICATIONS, 247, 106940 (2020). (DOI: 10.1016/j.cpc.2019.106940) (abstract)
A GPU-accelerated package for simulation of flow in nanoporous source rocks with many-body dissipative particle dynamics, YD Xia and A Blumers and Z Li and LX Luo and YH Tang and J Kane and J Goral and H Huang and M Deo and M Andrew, COMPUTER PHYSICS COMMUNICATIONS, 247, 106874 (2020). (DOI: 10.1016/j.cpc.2019.106874) (abstract)
maze: Heterogeneous ligand unbinding along transient protein tunnels, J Rydzewski, COMPUTER PHYSICS COMMUNICATIONS, 247, 106865 (2020). (DOI: 10.1016/j.cpc.2019.106865) (abstract)
Parallel point defect identification in molecular dynamics simulations without post-processing: A compute and dump style for LAMMPS, KD Hammond, COMPUTER PHYSICS COMMUNICATIONS, 247, 106862 (2020). (DOI: 10.1016/j.cpc.2019.106862) (abstract)
A first study on nanoporous tungsten recording electrodes for deep brain stimulation, F Shuang and HK Deng and AB Shafique and S Marsh and D Treiman and K Tsakalis and KE Aifantis, MATERIALS LETTERS, 260, 126885 (2020). (DOI: 10.1016/j.matlet.2019.126885) (abstract)
Pulse transmission and acoustic non-reciprocity in a granular channel with symmetry-breaking clearances, QF Zhang and W Li and J Lambros and LA Bergman and AF Vakakis, GRANULAR MATTER, 22, 20 (2020). (DOI: 10.1007/s10035-019-0982-7) (abstract)
Molecular dynamics study of tilt grain boundary evolution during the growth of beryllium thin films, XG Zhu and XL Cheng, JOURNAL OF CRYSTAL GROWTH, 531, 125366 (2020). (DOI: 10.1016/j.jcrysgro.2019.125366) (abstract)
Polytetrahedral short-range order and crystallization stability in supercooled Cu64.5Zr35.5 metallic liquid, RE Ryltsev and NM Chtchelkatchev, JOURNAL OF CRYSTAL GROWTH, 531, 125374 (2020). (DOI: 10.1016/j.jcrysgro.2019.125374) (abstract)
Dielectric properties of acetonitrile confined in carbon nanotubes, M Orhan and A Kinaci and T Cagin, CHEMICAL PHYSICS, 530, 110598 (2020). (DOI: 10.1016/j.chemphys.2019.110598) (abstract)
Effect of wall stiffness, mass and potential interaction strength on heat transfer characteristics of nanoscale-confined gas, R Rabani and G Heidarinejad and J Harting and E Shirani, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 147, 118929 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2019.118929) (abstract)
Behaviors of bubble-loop complexes in He-irradiated CLAM steels at elevated temperatures, F Li and YX Wei and FF Luo and WP Zhang and X Zhou and YH Chen and C Chen and LP Guo and JP Xin and SB Mo, JOURNAL OF NUCLEAR MATERIALS, 529, 151954 (2020). (DOI: 10.1016/j.jnucmat.2019.151954) (abstract)
Vacancy loops in Breakaway Irradiation Growth of zirconium: Insight from atomistic simulations, M Christensen and W Wolf and C Freeman and E Wimmer and RB Adamson and M Griffiths and EV Mader, JOURNAL OF NUCLEAR MATERIALS, 529, 151946 (2020). (DOI: 10.1016/j.jnucmat.2019.151946) (abstract)
The effect of incident energy, incident angle and substrate temperature on surface morphology and atomic distribution of NiTi films, ZD Weng and F Zhang and CQ Xu and JQ Zhou, MATERIALS & DESIGN, 187, 108350 (2020). (DOI: 10.1016/j.matdes.2019.108350) (abstract)
Structure and CO2 physisorption capacity of hydrotalcite-derived oxide, M Khalkhali and XC Zhu and YX Shi and QX Liu and P Choi and H Zhang, JOURNAL OF CO2 UTILIZATION, 36, 64-75 (2020). (DOI: 10.1016/j.jcou.2019.10.019) (abstract)
Lattice dynamics simulation using machine learning interatomic potentials, VV Ladygin and PY Korotaev and AV Yanilkin and AV Shapeev, COMPUTATIONAL MATERIALS SCIENCE, 172, 109333 (2020). (DOI: 10.1016/j.commatsci.2019.109333) (abstract)
The role of the substrate roughness in contact angle hysteresis and dynamic deviation, Q Liu and JP Yu and H Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 148, 118985 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2019.118985) (abstract)
Molecular insight into the oil extraction and transport in CO2 flooding with reservoir depressurization, TM Fang and YN Zhang and YG Yan and ZY Wang and J Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 148, 119051 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2019.119051) (abstract)
Ballistic-diffusive phonon transport in cellulose nanocrystals by ReaxFF molecular dynamics simulations, RY Dong and Y Dong and QW Li and CX Wan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 148, 119155 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2019.119155) (abstract)
Symmetric tilt grain boundary evolution during the growth of copper thin films: Molecular dynamics simulation, XG Zhu and XL Cheng, PHYSICA B-CONDENSED MATTER, 578, 411838 (2020). (DOI: 10.1016/j.physb.2019.411838) (abstract)
Molecular dynamics simulations on nanocrystalline super-elastic NiTi shape memory alloy by addressing transformation ratchetting and its atomic mechanism, B Wang and GZ Kang and WP Wu and K Zhou and QH Kan and C Yu, INTERNATIONAL JOURNAL OF PLASTICITY, 125, 374-394 (2020). (DOI: 10.1016/j.ijplas.2019.10.009) (abstract)
Deformation of lamellar FCC-B2 nanostructures containing Kurdjumov- Sachs interfaces: Relation between interfacial structure and plasticity, D Choudhuri and SG Srinivasan and RS Mishra, INTERNATIONAL JOURNAL OF PLASTICITY, 125, 191-209 (2020). (DOI: 10.1016/j.ijplas.2019.09.014) (abstract)
Interaction of dislocation with GP zones or theta '' phase precipitates in aluminum: Atomistic simulations and dislocation dynamics, VS Krasnikov and AE Mayer and VV Pogorelko and FT Latypov and AA Ebel, INTERNATIONAL JOURNAL OF PLASTICITY, 125, 169-190 (2020). (DOI: 10.1016/j.ijplas.2019.09.008) (abstract)
Atomistic investigation on superelasticity of NiTi shape memory alloy with complex microstructures based on molecular dynamics simulation, YQ Zhang and SY Jiang and M Wang, INTERNATIONAL JOURNAL OF PLASTICITY, 125, 27-51 (2020). (DOI: 10.1016/j.ijplas.2019.09.001) (abstract)
Anomalous structure of MgCO3 liquid and the buoyancy of carbonatite melts, SM Hurt and AS Wolf, EARTH AND PLANETARY SCIENCE LETTERS, 531, 115927 (2020). (DOI: 10.1016/j.epsl.2019.115927) (abstract)
Stability of small vacancy clusters in tungsten by molecular dynamics, J Fikar and R Schaublin, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 464, 56-59 (2020). (DOI: 10.1016/j.nimb.2019.11.044) (abstract)
The structural rearrangement with secondary reinforcement in graphene/nanotwinned copper nanocomposites: A molecular dynamics study, C Zhang and C Lu and LQ Pei and JQ Li and R Wang, COMPOSITES PART B-ENGINEERING, 182, 107610 (2020). (DOI: 10.1016/j.compositesb.2019.107610) (abstract)
Effects of anisotropy on single-crystal SiO2 in nano-metric cutting, JX Chen and MY Li and F Wang and LH Lu and JB Qin and QQ Shang and XX Miao and LF Niu and H Liu and GR Zhou and XD Yuan and HM Pen, ADVANCES IN MECHANICAL ENGINEERING, 12, 1687814019895163 (2020). (DOI: 10.1177/1687814019895163) (abstract)
The structure of gold nanoparticles: molecular dynamics modeling and its verification by X-ray diffraction, M Kaminski and K Jurkiewicz and A Burian and A Brodka, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 53, 1-8 (2020). (DOI: 10.1107/S1600576719014511) (abstract)
Rapid transport of germ-mimetic nanoparticles with dual conformational polyethylene glycol chains in biological tissues, YW Yang and FL Tian and D Nie and Y Liu and K Qian and MR Yu and AH Wang and YQ Zhang and XH Shi and Y Gan, SCIENCE ADVANCES, 6, eaay9937 (2020). (DOI: 10.1126/sciadv.aay9937) (abstract)
Dislocation-oxide interaction in Y2O3 embedded Fe: A molecular dynamics simulation study, MM Azeem and QY Wang and ZY Li and Y Zhang, NUCLEAR ENGINEERING AND TECHNOLOGY, 52, 337-343 (2020). (DOI: 10.1016/j.net.2019.07.011) (abstract)
On the buckling behavior of functionalized single- and double-walled carbon nanotubes with azobenzene in the aqueous environment: a molecular dynamics study, A Ameri and S Ajori and R Ansari, STRUCTURAL CHEMISTRY, 31, 371-384 (2020). (DOI: 10.1007/s11224-019-01418-6) (abstract)
Adsorption Isotherm Predictions for Multiple Molecules in MOFs Using the Same Deep Learning Model, R Anderson and A Biong and DA Gomez- Gualdron, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 1271-1283 (2020). (DOI: 10.1021/acs.jctc.9b00940) (abstract)
Inter-granular fracture toughness of bi-crystalline graphene nanosheets, PK Verma and BB Sharma and A Chaurasia and A Parashar, DIAMOND AND RELATED MATERIALS, 102, 107667 (2020). (DOI: 10.1016/j.diamond.2019.107667) (abstract)
Evaluation of thermal conductivity and its structural dependence of a single nanodiamond using molecular dynamics simulation, H Matsubara and G Kikugawa and T Bessho and T Ohara, DIAMOND AND RELATED MATERIALS, 102, 107669 (2020). (DOI: 10.1016/j.diamond.2019.107669) (abstract)
Molecular dynamics simulation and theoretical study on heat capacities of supercritical H2O/CO2 mixtures, XM Yang and YY Feng and JH Jin and YB Liu and BY Cao, JOURNAL OF MOLECULAR LIQUIDS, 299, 112133 (2020). (DOI: 10.1016/j.molliq.2019.112133) (abstract)
Molecular dynamics investigations on the effect of Na2O on the structure and properties of blast furnace slag under different basicity conditions, CH Jiang and HX Zhang and ZX Xiong and S Chen and KJ Li and JL Zhang and W Liang and MM Sun and ZM Wang and L Wang, JOURNAL OF MOLECULAR LIQUIDS, 299, 112195 (2020). (DOI: 10.1016/j.molliq.2019.112195) (abstract)
Assessing salt-surfactant synergistic effects on interfacial tension from molecular dynamics simulations, G Alonso and P Gamallo and A Mejia and R Sayos, JOURNAL OF MOLECULAR LIQUIDS, 299, 112223 (2020). (DOI: 10.1016/j.molliq.2019.112223) (abstract)
Nanoindentation response of nanocrystalline copper via molecular dynamics: Grain-size effect, JJ Li and BB Lu and YH Zhang and HJ Zhou and GM Hu and R Xia, MATERIALS CHEMISTRY AND PHYSICS, 241, 122391 (2020). (DOI: 10.1016/j.matchemphys.2019.122391) (abstract)
Molecular dynamics simulation of the interaction of uranium (VI) with the C-S-H phase of cement in the presence of gluconate, I Androniuk and AG Kalinichev, APPLIED GEOCHEMISTRY, 113, 104496 (2020). (DOI: 10.1016/j.apgeochem.2019.104496) (abstract)
Hyper-Cross-Linked Polymers for the Capture of Aromatic Volatile Compounds, G Paul and F Begni and A Melicchio and G Golemme and C Bisio and D Marchi and M Cossi and L Marchese and G Gatti, ACS APPLIED POLYMER MATERIALS, 2, 647-658 (2020). (DOI: 10.1021/acsapm.9b01000) (abstract)
Structures of Partially Fluorinated Bottlebrush Polymers in Thin Films, D Chang and M Lorenz and MJ Burch and OS Ovchinnikova and K Hong and BG Sumpter and JMY Carrillo, ACS APPLIED POLYMER MATERIALS, 2, 209-219 (2020). (DOI: 10.1021/acsapm.9b00763) (abstract)
Instantaneous shear modulus of Yukawa fluids across coupling regimes, SA Khrapak and BA Klumov, PHYSICS OF PLASMAS, 27, 024501 (2020). (DOI: 10.1063/1.5140858) (abstract)
Application of a coarse-grained model for the design of complex supramolecular networks, L Baran and W Rzysko, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 484-492 (2020). (DOI: 10.1039/c9me00122k) (abstract)
Nanoparticles shape-specific emergent behaviour on liquid crystal droplets, Z Sumer and A Striolo, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 449-460 (2020). (DOI: 10.1039/c9me00153k) (abstract)
Nafion Ionomer Dispersion in Mixtures of 1-Propanol and Water Based on the Martini Coarse-Grained Model, T Mabuchi and SF Huang and T Tokumasu, JOURNAL OF POLYMER SCIENCE, 58, 487-499 (2020). (DOI: 10.1002/pol.20190101) (abstract)
Transport Property of Methane and Ethane in K-Illite Nanopores of Shale: Insights from Molecular Dynamic Simulations, L Zhang and C Liu and Y Liu and QB Li and QL Cheng and SY Cai, ENERGY & FUELS, 34, 1710-1719 (2020). (DOI: 10.1021/acs.energyfuels.9b04255) (abstract)
Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose, L Atmani and PL Valdenaire and RJM Pellenq and C Bichara and H Van Damme and ACT van Duin and FJ Ulm and JM Leyssale, ENERGY & FUELS, 34, 1537-1547 (2020). (DOI: 10.1021/acs.energyfuels.9b03681) (abstract)
Compressibility of Supercritical Methane in Nanopores: A Molecular Simulation Study, NJ Corrente and CD Dobrzanski and GY Gor, ENERGY & FUELS, 34, 1506-1513 (2020). (DOI: 10.1021/acs.energyfuels.9b03592) (abstract)
Modeling the Effect of Maturity on the Elastic Moduli of Kerogen Using Atomistic Simulations, A Kashinath and M Szulczewski and AH Dogru, ENERGY & FUELS, 34, 1378-1385 (2020). (DOI: 10.1021/acs.energyfuels.9b03221) (abstract)
Influence of Pore Structure on Shale Gas Recovery with CO2 Sequestration: Insight Into Molecular Mechanisms, J Liu and H Xie and Q Wang and SY Chen and ZM Hu, ENERGY & FUELS, 34, 1240-1250 (2020). (DOI: 10.1021/acs.energyfuels.9b02643) (abstract)
Atomic simulation of mechanical properties of irradiated iron, L Ma and CS Li and AL Zhang and WY Hu, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 31, 2050027 (2020). (DOI: 10.1142/S0129183120500278) (abstract)
Elastic stiffness tensors of Zr-xNb alloy in the presence of defects: A molecular dynamics study, MR Basaadat and M Payami, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 31, 2050028 (2020). (DOI: 10.1142/S012918312050028X) (abstract)
Nanocutting mechanism of 6H-SiC investigated by scanning electron microscope online observation and stress-assisted and ion implant- assisted approaches, ZW Xu and L Liu and ZD He and DY Tian and A Hartmaier and JJ Zhang and XC Luo and M Rommel and K Nordlund and GX Zhang and FZ Fang, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 106, 3869-3880 (2020). (DOI: 10.1007/s00170-019-04886-6) (abstract)
Atomistic simulations of helium, hydrogen, and self-interstitial diffusion inside dislocation cores in tungsten, N Mathew and D Perez and E Martinez, NUCLEAR FUSION, 60, 026013 (2020). (DOI: 10.1088/1741-4326/ab6061) (abstract)
Atomistic study on the pressure dependence of the melting point of NdFe12, C Skelland and SC Westmoreland and T Ostler and RFL Evans and RW Chantrell and M Yano and T Shoji and A Kato and M Ito and M Winklhofer and G Zimanyi and J Fischbacher and T Schrefl and G Hrkac, AIP ADVANCES, 10, 025130 (2020). (DOI: 10.1063/1.5130450) (abstract)
Microscopic Richtmyer-Meshkov instability under strong shock, PY Sun and JC Ding and SH Huang and XS Luo and W Cheng, PHYSICS OF FLUIDS, 32, 024109 (2020). (DOI: 10.1063/1.5143327) (abstract)
Large deformation of a conductive nanodroplet in a strong electric field, QC Nie and YG Huang and ZP Yin and HS Fang, PHYSICS OF FLUIDS, 32, 022006 (2020). (DOI: 10.1063/1.5140589) (abstract)
Crystalline Cellulose under Pyrolysis Conditions: The Structure- Property Evolution via Reactive Molecular Dynamics Simulations, Q Qiao and XB Li and LL Huang, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 65, 360-372 (2020). (DOI: 10.1021/acs.jced.9b00701) (abstract)
Enhanced Transport of Shape and Rigidity-Tuned alpha-Lactalbumin Nanotubes across Intestinal Mucus and Cellular Barriers, C Bao and B Liu and B Li and JJ Chai and LW Zhang and LL Jiao and D Li and ZQ Yu and FZ Ren and XH Shi and Y Li, NANO LETTERS, 20, 1352-1361 (2020). (DOI: 10.1021/acs.nanolett.9b04841) (abstract)
Stochastic Stress Jumps Due to Soliton Dynamics in Two-Dimensional van der Waals Interfaces, S Kim and E Annevelink and E Han and J Yu and PY Huang and E Ertekin and AM van der Zande, NANO LETTERS, 20, 1201-1207 (2020). (DOI: 10.1021/acs.nanolett.9b04619) (abstract)
Double Moire with a Twist: Supermoire in Encapsulated Graphene, M Andelkovic and SP Milovanovic and L Covaci and FM Peeters, NANO LETTERS, 20, 979-988 (2020). (DOI: 10.1021/acs.nanolett.9b04058) (abstract)
Perfect and Controllable Nesting in Minimally Twisted Bilayer Graphene, M Fleischmann and R Gupta and F Wullschlager and S Theil and D Weckbecker and V Meded and S Sharma and B Meyer and S Shallcross, NANO LETTERS, 20, 971-978 (2020). (DOI: 10.1021/acs.nanolett.9b04027) (abstract)
Few-Wall Carbon Nanotube Coils, D Nakar and G Gordeev and LD Machado and R Popovitz-Biro and K Rechav and EF Oliveira and P Kusch and A Jorio and DS Galvao and S Reich and E Joselevich, NANO LETTERS, 20, 953-962 (2020). (DOI: 10.1021/acs.nanolett.9b03977) (abstract)
Slippery and Wear-Resistant Surfaces Enabled by Interface Engineered Graphene, N Dwivedi and T Patra and JB Lee and RJ Yeo and S Srinivasan and T Dutta and K Sasikumar and C Dhand and S Tripathy and MSM Saifullah and A Danner and SAR Hashmi and AK Srivastava and JH Ahn and SKRS Sankaranarayanan and H Yang and CS Bhatia, NANO LETTERS, 20, 905-917 (2020). (DOI: 10.1021/acs.nanolett.9b03650) (abstract)
Atomistic simulation of mechanical properties of tungsten-hydrogen system and hydrogen diffusion in tungsten, L Chen and JL Fan and HR Gong, SOLID STATE COMMUNICATIONS, 306, 113772 (2020). (DOI: 10.1016/j.ssc.2019.113772) (abstract)
Monodisperse Polymer Melts Crystallize via Structurally Polydisperse Nanoscale Clusters: Insights from Polyethylene, KW Hall and TW Sirk and S Percec and ML Klein and W Shinoda, POLYMERS, 12, 447 (2020). (DOI: 10.3390/polym12020447) (abstract)
ReaxFF Study of Ethanol Oxidation in O-2/N-2 and O-2/CO2 Environments at High Temperatures, S Arvelos and CE Hori, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 700-713 (2020). (DOI: 10.1021/acs.jcim.9b00886) (abstract)
Self-Assembly of Phosphocholine Derivatives Using the ELBA Coarse- Grained Model: Micelles, Bicelles, and Reverse Micelles, RM de Souza and RH Ratochinski and M Karttunen and LG Dias, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 522-536 (2020). (DOI: 10.1021/acs.jcim.9b00790) (abstract)
Molecular Dynamics Simulations of Polymer-Ionic Liquid (1-Ethyl-3-methylimidazolium Tetracyanoborate) Ternary Electrolyte for Sodium and Potassium Ion Batteries, RM de Souza and LJA de Siqueira and M Karttunen and LG Dias, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 485-499 (2020). (DOI: 10.1021/acs.jcim.9b00750) (abstract)
GEMS-Pack: A Graphical User Interface for the Packmol Program, LA Silva and JCG Correia, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 439-443 (2020). (DOI: 10.1021/acs.jcim.9b00740) (abstract)
Hydrate Production Philosophy and Thermodynamic Calculations, B Kvamme and JZ Zhao and N Wei and WT Sun and N Saeidi and J Pei and T Kuznetsova, ENERGIES, 13, 672 (2020). (DOI: 10.3390/en13030672) (abstract)
Molecular Dynamics Simulations of Vacancy Generation and Migration near a Monocrystalline Silicon Surface during Energetic Cluster Ion Implantation, GY Liang and HW Zhong and YN Wang and SJ Zhang and MF Xu and SC Kuang and JH Ren and N Zhang and S Yan and X Yu and GE Remnev and XY Le, COATINGS, 10, 146 (2020). (DOI: 10.3390/coatings10020146) (abstract)
Effect of Pressure on Boundary Slip of Thin Film Lubrication Using Atomistic Simulation, L Pan and H Zhang and SP Lu and YH Chen, JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, 35, 47-52 (2020). (DOI: 10.1007/s11595-020-2225-5) (abstract)
Investigation of Tool and Workpiece Interaction on Surface Quality While Diamond Turning of Copper Beryllium Alloy, A Sharma and SS Joshi and D Datta and R Balasubramaniam, JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING-TRANSACTIONS OF THE ASME, 142, 021011 (2020). (DOI: 10.1115/1.4045721) (abstract)
Effect of Cold-Sintering Parameters on Structure, Density, and Topology of Fe-Cu Nanocomposites, A Tsukanov and D Ivonin and I Gotman and EY Gutmanas and E Grachev and A Peryikov and M Lerner, MATERIALS, 13, 541 (2020). (DOI: 10.3390/ma13030541) (abstract)
Thermal Transport in Graphene Oxide Films: Theoretical Analysis and Molecular Dynamics Simulation, Y Yang and D Zhong and YL Liu and DH Meng and LN Wang and N Wei and GH Ren and RX Yan and Y Kang, NANOMATERIALS, 10, 285 (2020). (DOI: 10.3390/nano10020285) (abstract)
Adsorption and Diffusion of Hydrogen in Carbon Honeycomb, Q Qin and TW Sun and HX Wang and P Brault and HJ An and L Xie and Q Peng, NANOMATERIALS, 10, 344 (2020). (DOI: 10.3390/nano10020344) (abstract)
Atomistic Study of Interactions between Intrinsic Kink Defects and Dislocations in Twin Boundaries of Nanotwinned Copper during Nanoindentation, XW Hu and YS Ni and ZL Zhang, NANOMATERIALS, 10, 221 (2020). (DOI: 10.3390/nano10020221) (abstract)
Latent tracks of swift Bi ions in Si3N4, AJ van Vuuren and A Ibrayeva and RA Rymzhanov and A Zhalmagambetova and JH O'Connell and VA Skuratov and V Uglov and SV Zlotski and AE Volkov and M Zdorovets, MATERIALS RESEARCH EXPRESS, 7, 025512 (2020). (DOI: 10.1088/2053-1591/ab72d3) (abstract)
Investigation on thermal conductivity of graphene/Si heterostructure with different defect ratios and sizes, DJ Liu, PHYSICS LETTERS A, 384, 126077 (2020). (DOI: 10.1016/j.physleta.2019.126077) (abstract)
Dynamic Clustering Regulates Activity of Mechanosensitive Membrane Channels, A Paraschiv and S Hegde and R Ganti and T Pilizota and A Saric, PHYSICAL REVIEW LETTERS, 124, 048102 (2020). (DOI: 10.1103/PhysRevLett.124.048102) (abstract)
Hall-Petch and inverse Hall-Petch relations in high-entropy CoNiFeAlxCu1-x alloys, S Chen and ZH Aitken and ZX Wu and ZG Yu and R Banerjee and YW Zhang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 773, 138873 (2020). (DOI: 10.1016/j.msea.2019.138873) (abstract)
Molecular dynamics simulations of the effect of dislocations on the thermal conductivity of iron, YD Sun and YG Zhou and J Han and M Hu and B Xu and W Liu, JOURNAL OF APPLIED PHYSICS, 127, 045106 (2020). (DOI: 10.1063/1.5127037) (abstract)
Construction of an n-body Fe-Cu potential and its application in atomistic modeling of Fe-Cu solid solutions, YJ Shen and LC Liu and ST Mi and HR Gong and SF Zhou, JOURNAL OF APPLIED PHYSICS, 127, 045104 (2020). (DOI: 10.1063/1.5129015) (abstract)
Uncharacteristic second order martensitic transformation in metals via epitaxial stress fields, ST Reeve and KG Vishnu and A Strachan, JOURNAL OF APPLIED PHYSICS, 127, 045107 (2020). (DOI: 10.1063/1.5128532) (abstract)
Effects of medium range order on propagon thermal conductivity in amorphous silicon, A Hashemi and H Babaei and S Lee, JOURNAL OF APPLIED PHYSICS, 127, 045109 (2020). (DOI: 10.1063/1.5124821) (abstract)
One-dimensional van der Waals heterostructures, R Xiang and T Inoue and YJ Zheng and A Kumamoto and Y Qian and Y Sato and M Liu and DM Tang and D Gokhale and J Guo and K Hisama and S Yotsumoto and T Ogamoto and H Arai and Y Kobayashi and H Zhang and B Hou and A Anisimov and M Maruyama and Y Miyata and S Okada and S Chiashi and Y Li and J Kong and EI Kauppinen and Y Ikuhara and K Suenaga and S Maruyama, SCIENCE, 367, 537-+ (2020). (DOI: 10.1126/science.aaz2570) (abstract)
Influence of polymer topology on crystallization in thin films, A Giuntoli and A Chremos and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 152, 044501 (2020). (DOI: 10.1063/1.5134983) (abstract)
Extending the fused-sphere SAFT-gamma Mie force field parameterization approach to poly(vinyl butyral) copolymers, CC Walker and J Genzer and EE Santiso, JOURNAL OF CHEMICAL PHYSICS, 152, 044903 (2020). (DOI: 10.1063/1.5126213) (abstract)
Interplay between freezing and density anomaly in a confined core- softened fluid, YD Fomin and VN Ryzhov and EN Tsiok, MOLECULAR PHYSICS, 118 (2020). (DOI: 10.1080/00268976.2020.1718792) (abstract)
Performance and Cost Assessment of Machine Learning Interatomic Potentials, YX Zuo and C Chen and XG Li and Z Deng and YM Chen and J Behler and G Csanyi and AV Shapeev and AP Thompson and MA Wood and SP Ong, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 731-745 (2020). (DOI: 10.1021/acs.jpca.9b08723) (abstract)
Bioinspired Aluminum Composite Reinforced with Soft Polymers with Enhanced Strength and Plasticity, A Rout and A Gumaste and P Pandey and EF Oliveira and S Demiss and VP Mahesh and C Bhatt and K Raphael and RS Ayyagari and PAS Autreto and M Palit and F Olu and DS Galvao and A Arora and CS Tiwary, ADVANCED ENGINEERING MATERIALS, 22, 1901116 (2020). (DOI: 10.1002/adem.201901116) (abstract)
Molecular Insights into the Effect of a Solid Surface on the Stability of a Hydrate Nucleus, R Ma and H Zhong and LW Li and J Zhong and YG Yan and J Zhang and JX Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 2664-2671 (2020). (DOI: 10.1021/acs.jpcc.9b09704) (abstract)
Molecular Dynamics Study of the Effect of Layer Charge and Interlayer Cations on Swelling of Mixed-Layer Chlorite-Montmorillonite Clays, M Rahromostaqim and M Sahimi, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 2553-2561 (2020). (DOI: 10.1021/acs.jpcc.9b10919) (abstract)
Role of Cations in the Methane/Carbon Dioxide Partitioning in Nano- and Mesopores of Illite Using Constant Reservoir Composition Molecular Dynamics Simulation, N Loganathan and AO Yazaydin and GM Bowers and BF Ngouana-Wakou and AG Kalinichev and RJ Kirkpatrick, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 2490-2500 (2020). (DOI: 10.1021/acs.jpcc.9b10051) (abstract)
Wannier-Like Delocalized Exciton Generation in C-60 Fullerene Clusters: A Density Functional Theory Study, H Kobayashi and S Hattori and R Shirasawa and S Tomiya, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 2379-2387 (2020). (DOI: 10.1021/acs.jpcc.9b10703) (abstract)
Diameter-dependent thermal conductivity of ultrathin GaP nanowires: A molecular dynamics study, S Gireesan and P Torres and FX Alvarez and PA Bobbert, PHYSICAL REVIEW B, 101, 024307 (2020). (DOI: 10.1103/PhysRevB.101.024307) (abstract)
Neural-network interatomic potential for grain boundary structures and their energetics in silicon, T Yokoi and Y Noda and A Nakamura and K Matsunaga, PHYSICAL REVIEW MATERIALS, 4, 014605 (2020). (DOI: 10.1103/PhysRevMaterials.4.014605) (abstract)
Large barocaloric effects in thermoelectric superionic materials, J Min and AK Sagotra and C Cazorla, PHYSICAL REVIEW MATERIALS, 4, 015403 (2020). (DOI: 10.1103/PhysRevMaterials.4.015403) (abstract)
Area-Selective ALD of Ru on Nanometer-Scale Cu Lines through Dimerization of Amino-Functionalized Alkoxy Silane Passivation Films, I Zyulkov and V Madhiwala and E Voronina and M Snelgrove and J Bogan and R O'Connor and S De Gendt and S Armini, ACS APPLIED MATERIALS & INTERFACES, 12, 4678-4688 (2020). (DOI: 10.1021/acsami.9b14596) (abstract)
Effect of Supporting Metal Substrates on the Tribological Properties of Monolayer Graphene, WL Zhao and FL Duan, TRIBOLOGY LETTERS, 68, 32 (2020). (DOI: 10.1007/s11249-020-1267-3) (abstract)
Poisson-Boltzmann modeling and molecular dynamics simulations of polyelectrolyte gel diodes in the static regime, V Triandafilidi and SG Hatzikiriakos and J Rottler, SOFT MATTER, 16, 1091-1101 (2020). (DOI: 10.1039/c9sm02232e) (abstract)
The peeling behavior of compliant cylindrical shells in adhesive contact with a planar rigid substrate, XB Yuan and YS Wang, SOFT MATTER, 16, 1011-1020 (2020). (DOI: 10.1039/c9sm01863h) (abstract)
Stability dependence of local structural heterogeneities of stable amorphous solids, A Shakerpoor and E Flenner and G Szamel, SOFT MATTER, 16, 914-920 (2020). (DOI: 10.1039/c9sm02022e) (abstract)
Simulation of diffusio-phoretic motion of colloidal particle suppressed by bound solutes within adsorption shell, JC Wei, MOLECULAR PHYSICS, 118 (2020). (DOI: 10.1080/00268976.2020.1718226) (abstract)
Void Collapse in Shocked beta-HMX Single Crystals: Simulations and Experiments, CA Duarte and A Hamed and JD Drake and CJ Sorensen and SF Son and WW Chen and M Koslowski, PROPELLANTS EXPLOSIVES PYROTECHNICS, 45, 243-253 (2020). (DOI: 10.1002/prep.201900251) (abstract)
Atomistic structural mechanism for the glass transition: Entropic contribution, D Han and D Wei and J Yang and HL Li and MQ Jiang and YJ Wang and LH Dai and A Zaccone, PHYSICAL REVIEW B, 101, 014113 (2020). (DOI: 10.1103/PhysRevB.101.014113) (abstract)
Critical role of cationic local stresses on the stabilization of entropy-stabilized transition metal oxides, LK Bhaskar and V Nallathambi and R Kumar, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 3416-3424 (2020). (DOI: 10.1111/jace.17029) (abstract)
Revisiting the Stokes-Einstein relation for glass-forming melts, QL Cao and PP Wang and DH Huang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 2557-2565 (2020). (DOI: 10.1039/c9cp04984c) (abstract)
Wettability of nanostructured hexagonal boron nitride surfaces: molecular dynamics insights on the effect of wetting anisotropy, E Wagemann and YB Wang and S Das and SK Mitra, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 2488-2497 (2020). (DOI: 10.1039/c9cp06708f) (abstract)
The wetting characteristics of aluminum droplets on rough surfaces with molecular dynamics simulations, CH Guan and XJ Lv and ZX Han and C Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 2361-2371 (2020). (DOI: 10.1039/c9cp05672f) (abstract)
An atomic-confined-space separator for high performance lithium-sulfur batteries, JY Cui and ZH Li and JB Li and S Li and J Liu and MF Shao and M Wei, JOURNAL OF MATERIALS CHEMISTRY A, 8, 1896-1903 (2020). (DOI: 10.1039/c9ta11250b) (abstract)
Grain boundary structure in high-entropy alloys, D Farkas, JOURNAL OF MATERIALS SCIENCE, 55, 9173-9183 (2020). (DOI: 10.1007/s10853-020-04387-y) (abstract)
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Iterative training set refinement enables reactive molecular dynamics via machine learned forces, L Chen and I Sukuba and M Probst and A Kaiser, RSC ADVANCES, 10, 4293-4299 (2020). (DOI: 10.1039/c9ra09935b) (abstract)
Gram-scale bottom-up flash graphene synthesis, DX Luong and KV Bets and WA Algozeeb and MG Stanford and C Kittrell and W Chen and RV Salvatierra and MQ Ren and EA McHugh and PA Advincula and Z Wang and M Bhatt and H Guo and V Mancevski and R Shahsavari and BI Yakobson and JM Tour, NATURE, 577, 647-651 (2020). (DOI: 10.1038/s41586-020-1938-0) (abstract)
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Reduced-order atomistic cascade method for simulating radiation damage in metals, EY Chen and C Deo and R Dingreville, JOURNAL OF PHYSICS- CONDENSED MATTER, 32, 045402 (2020). (DOI: 10.1088/1361-648X/ab4b7c) (abstract)
Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments, SH Hahn and HS Liu and SH Kim and ACT van Duin, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 3060-3069 (2020). (DOI: 10.1111/jace.17008) (abstract)
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Self-assembly of amphiphilic polymers of varying architectures near attractive surfaces, MG Wessels and A Jayaraman, SOFT MATTER, 16, 623-633 (2020). (DOI: 10.1039/c9sm02104c) (abstract)
Effect of silicon carbide hard particles scratch on the diamond cutting tools groove wear, JC Wang and HR Chi and MQ Lv and XX Liu and YT Li and Y Zhao, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 234, 2053-2063 (2020). (DOI: 10.1177/0954406219900199) (abstract)
Theoretical understanding of the thermodynamics and interactions in transcriptional regulator TtgR-ligand binding, ZX Sun and XH Wang and JZH Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 1511-1524 (2020). (DOI: 10.1039/c9cp05980f) (abstract)
Exploring fast water permeation through aquaporin-mimicking membranes, M Shahbabaei and D Kim, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 1333-1348 (2020). (DOI: 10.1039/c9cp05496k) (abstract)
The effect of surface polarity on the structure and collective dynamics of liquid ethanol, KZ Ren and SL Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 1204-1213 (2020). (DOI: 10.1039/c9cp05373e) (abstract)
Structure and thermal expansion of coordination shells in solid and liquid Invar alloys by molecular dynamics study, CR Fu and XF Zhang and YR Duan and YJ Xia and T Li and XY Dai and H Li, JOURNAL OF APPLIED PHYSICS, 127, 034301 (2020). (DOI: 10.1063/1.5123668) (abstract)
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Investigation of coarse-grained models across a glass transition, RJ Szukalo and WG Noid, SOFT MATERIALS, 18, 185-199 (2020). (DOI: 10.1080/1539445X.2019.1711399) (abstract)
Fatigue of graphene, T Cui and S Mukherjee and PM Sudeep and G Colas and F Najafi and J Tam and PM Ajayan and CV Singh and Y Sun and T Filleter, NATURE MATERIALS, 19, 405-+ (2020). (DOI: 10.1038/s41563-019-0586-y) (abstract)
Dual responsive PMEEECL-PAE block copolymers: a computational self- assembly and doxorubicin uptake study, A Koochaki and MR Moghbeli and SJ Nikkhah and A Ianiro and R Tuinier, RSC ADVANCES, 10, 3233-3245 (2020). (DOI: 10.1039/c9ra09066e) (abstract)
Effect of temperature on the capillary transport of sodium sulfate solution in calcium silicate hydrate nanopore: A molecular dynamics study, FJ Wang and Y Zhang and JY Jiang and B Yin and ZJ Li, CONSTRUCTION AND BUILDING MATERIALS, 231, 117111 (2020). (DOI: 10.1016/j.conbuildmat.2019.117111) (abstract)
Unveiling the Re effect in Ni-based single crystal superalloys, XX Wu and SK Makineni and CH Liebscher and G Dehm and JR Mianroodi and P Shanthraj and B Svendsen and D Burger and G Eggeler and D Raabe and B Gault, NATURE COMMUNICATIONS, 11, 389 (2020). (DOI: 10.1038/s41467-019-14062-9) (abstract)
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Size and shape dependent thermal properties of rutile TiO2 nanoparticles: a molecular dynamics simulation study, H Alizadeh and MA Mostaan and N Malih and J Davoodi, MOLECULAR SIMULATION, 46, 341-349 (2020). (DOI: 10.1080/08927022.2019.1690142) (abstract)
Channeling effects in gold nanoclusters under He ion irradiation: insights from molecular dynamics simulations, S Ghaderzadeh and M Ghorbani-Asl and S Kretschmer and G Hlawacek and AV Krasheninnikov, NANOTECHNOLOGY, 31, 035302 (2020). (DOI: 10.1088/1361-6528/ab4847) (abstract)
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Atomistic simulations on nanoimprinting of copper by aligned carbon nanotube arrays under a high-frequency mechanical vibration, LL Li and ZH Xia and YQ Yang and MN Yuan, NANOTECHNOLOGY, 31, 045303 (2020). (DOI: 10.1088/1361-6528/ab4893) (abstract)
Ultrafast shock synthesis of nanocarbon from a liquid precursor, MR Armstrong and RK Lindsey and N Goldman and MH Nielsen and E Stavrou and LE Fried and JM Zaug and S Bastea, NATURE COMMUNICATIONS, 11, 353 (2020). (DOI: 10.1038/s41467-019-14034-z) (abstract)
Molecular insight into the oil charging mechanism in tight reservoirs, YN Zhang and TM Fang and RC Li and YG Yan and WY Guo and J Zhang, CHEMICAL ENGINEERING SCIENCE, 211, 115297 (2020). (DOI: 10.1016/j.ces.2019.115297) (abstract)
Nanoparticle Flow in Polymer Grafted Channels, S Burgess and KP Santo and Y Brun and AV Neimark, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 1478-1483 (2020). (DOI: 10.1021/acs.jpcc.9b10203) (abstract)
Structure and Thermodynamic Stability of Zeolitic Imidazolate Framework Surfaces, TT Weng and JR Schmidt, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 1458-1468 (2020). (DOI: 10.1021/acs.jpcc.9b10124) (abstract)
Fundamental Insights on Hydration Environment of Boric Acid and Its Role in Separation from Saline Water, F Risplendi and F Raffone and LC Lin and JC Grossman and G Cicero, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 1438-1445 (2020). (DOI: 10.1021/acs.jpcc.9b10065) (abstract)
Universality, Scaling, and Collapse in Supercritical Fluids, MY Ha and TJ Yoon and T Tlusty and Y Jho and WB Lee, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 451-455 (2020). (DOI: 10.1021/acs.jpclett.9b03360) (abstract)
Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium, KM Bal and A Bogaerts and EC Neyts, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 401-406 (2020). (DOI: 10.1021/acs.jpclett.9b03356) (abstract)
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Understanding the coalescence and non-coalescence of underwater oil droplets, S Chen and JD Wang and CL Chen and A Mahmood, CHEMICAL PHYSICS, 529, 110466 (2020). (DOI: 10.1016/j.chemphys.2019.110466) (abstract)
Wettability of striped patterned mono-and multilayer graphene supported on platinum, H Yaghoubi and M Foroutan, APPLIED SURFACE SCIENCE, 500, 144002 (2020). (DOI: 10.1016/j.apsusc.2019.144002) (abstract)
On a correlation between hydrogen effects on atomic interactions and mobility of grain boundaries in the alpha-iron. Stage II. Mobility of grain boundaries in the H-charged alpha-iron, SM Teus and VG Gavriljuk, MATERIALS LETTERS, 259, 126859 (2020). (DOI: 10.1016/j.matlet.2019.126859) (abstract)
Unraveling the nano-structure of a glassy CaO-FeO-SiO2 slag by molecular dynamics simulations, C Siakati and R Macchieraldo and B Kirchner and F Tielens and A Peys and D Seveno and Y Pontikes, JOURNAL OF NON-CRYSTALLINE SOLIDS, 528, 119771 (2020). (DOI: 10.1016/j.jnoncrysol.2019.119771) (abstract)
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Crystallization mechanism of liquid tellurium from classical molecular dynamics simulation, HG Abbas and JR Hahn, MATERIALS CHEMISTRY AND PHYSICS, 240, 122235 (2020). (DOI: 10.1016/j.matchemphys.2019.122235) (abstract)
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Analysis of double cross-slip of pyramidal I < c plus a > screw dislocations and implications for ductility in Mg alloys, R Ahmad and ZX Wu and WA Curtin, ACTA MATERIALIA, 183, 228-241 (2020). (DOI: 10.1016/j.actamat.2019.10.053) (abstract)
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Achieving Significant Thermal Conductivity Enhancement via an Ice- Templated and Sintered BN-SiC Skeleton, YM Yao and ZQ Ye and FY Huang and XL Zeng and T Zhang and TY Shang and M Han and WL Zhang and LL Ren and R Sun and JB Xu and CP Wong, ACS APPLIED MATERIALS & INTERFACES, 12, 2892-2902 (2020). (DOI: 10.1021/acsami.9b19280) (abstract)
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A computational study of the ion gels formed by biodegradable aliphatic CBNAILs and BN nanostructures, M Torkzadeh and M Moosavi, JOURNAL OF MOLECULAR LIQUIDS, 298, 112037 (2020). (DOI: 10.1016/j.molliq.2019.112037) (abstract)
The relationship between viscosity and local structure in liquid zirconium via electromagnetic levitation and molecular dynamics simulations, Y Su and M Mohr and RK Wunderlich and XD Wang and QP Cao and DX Zhang and Y Yang and HJ Fecht and JZ Jiang, JOURNAL OF MOLECULAR LIQUIDS, 298, 111992 (2020). (DOI: 10.1016/j.molliq.2019.111992) (abstract)
Comparative study of the structure and dynamics of water confined between nickel nanosheets and bulk water, a study using reactive force fields, M Samimi and K Zare, JOURNAL OF MOLECULAR LIQUIDS, 298, 112030 (2020). (DOI: 10.1016/j.molliq.2019.112030) (abstract)
Interfacial wetting mechanisms of Al liquid on cathode carbon blocks of aluminum reduction cell for developing wettable cathode materials, XJ Lv and CH Guan and ZX Han and C Chen, JOURNAL OF MOLECULAR LIQUIDS, 298, 112017 (2020). (DOI: 10.1016/j.molliq.2019.112017) (abstract)
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Enhancement of thermomechanical stability for nanocomposites containing plasma treated carbon nanotubes with an experimental study and molecular dynamics simulations, H Jung and HK Choi and Y Oh and H Hong and J Yu, SCIENTIFIC REPORTS, 10, 405 (2020). (DOI: 10.1038/s41598-019-56976-w) (abstract)
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Plasmonic nanosponges filled with silicon for enhanced white light emission, AO Larin and A Nomine and EI Ageev and J Ghanbaja and LN Kolotova and SV Starikov and S Bruyere and T Belmonte and SV Makarov and DA Zuev, NANOSCALE, 12, 1013-1021 (2020). (DOI: 10.1039/c9nr08952g) (abstract)
Adsorption analysis and mechanical characteristics of carbon nanotubes under physisorption of biological molecules in an aqueous environment using molecular dynamics simulations, S Ajori and A Ameri and R Ansari, MOLECULAR SIMULATION, 46, 388-397 (2020). (DOI: 10.1080/08927022.2020.1712380) (abstract)
Molecular dynamics simulation of the mechanical properties of CNT- polyoxymethylene composite with a reactive forcefield, K Islam and S Saha and AKM Masud, MOLECULAR SIMULATION, 46, 380-387 (2020). (DOI: 10.1080/08927022.2020.1711904) (abstract)
Understanding the landscape of scientific software used on high- performance computing platforms, A Grannan and K Sood and B Norris and A Dubey, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 34, 465-477 (2020). (DOI: 10.1177/1094342019899451) (abstract)
Atomistic description of self-diffusion in molybdenum: A comparative theoretical study of non-Arrhenius behavior, D Smirnova and S Starikov and GD Leines and YY Liang and N Wang and MN Popov and IA Abrikosov and DG Sangiovanni and R Drautz and M Mrovec, PHYSICAL REVIEW MATERIALS, 4, 013605 (2020). (DOI: 10.1103/PhysRevMaterials.4.013605) (abstract)
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Structure and Dynamics of Nanoconfined Water Between Surfactant Monolayers, RM Ziolek and F Fraternali and A Dhinojwala and M Tsige and CD Lorenz, LANGMUIR, 36, 447-455 (2020). (DOI: 10.1021/acs.langmuir.9b03130) (abstract)
Using Patchy Particles to Prevent Local Rearrangements in Models of Non-equilibrium Colloidal Gels, JN Immink and JJE Maris and P Schurtenberger and J Stenhammar, LANGMUIR, 36, 419-425 (2020). (DOI: 10.1021/acs.langmuir.9b02675) (abstract)
Sequestration of Cetyltrimethylammonium Bromide on Gold Nanorods by Human Serum Albumin Causes Its Conformation Change, NA Azman and NX Thanh and JCY Kah, LANGMUIR, 36, 388-396 (2020). (DOI: 10.1021/acs.langmuir.9b03187) (abstract)
Molecular Dynamics Analysis on the Wetting Properties of R32, R1234yf, and Their Mixture on Pillar-Type Nanostructured Substrates, XH Wu and Z Yang and YY Duan, LANGMUIR, 36, 55-63 (2020). (DOI: 10.1021/acs.langmuir.9b03182) (abstract)
Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution, P Ahlawat and MI Dar and P Piaggi and M Gratzel and M Parrinello and U Rothlisberger, CHEMISTRY OF MATERIALS, 32, 529-536 (2020). (DOI: 10.1021/acs.chemmater.9b04259) (abstract)
Effect of Chemical Variations in the Structure of Poly(ethylene oxide)-Based Polymers on Lithium Transport in Concentrated Electrolytes, A France-Lanord and YM Wang and T Xie and JA Johnson and Y Shao-Horn and JC Grossman, CHEMISTRY OF MATERIALS, 32, 121-126 (2020). (DOI: 10.1021/acs.chemmater.9b02645) (abstract)
ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations, JZ Zeng and LQ Cao and CH Chin and HS Ren and JZH Zhang and T Zhu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 683-691 (2020). (DOI: 10.1039/c9cp05091d) (abstract)
Molecular dynamics discovery of an extraordinary ionic migration mechanism in dislocation-containing TlBr crystals, XW Zhou and ME Foster and P Yang and MA Rodriguez and H Kim and LJ Cirignano and FP Doty, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 599-606 (2020). (DOI: 10.1039/c9cp04560k) (abstract)
Three-dimensional line edge roughness in pre- and post-dry etch line and space patterns of block copolymer lithography, S Pinge and YF Qiu and V Monreal and D Baskaran and A Ravirajan and YL Joo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 478-488 (2020). (DOI: 10.1039/c9cp05398k) (abstract)
Atomistic MD Study of Nafion Dispersions: Role of Solvent and Counterion in the Aggregate Structure, Ionic Clustering, and Acid Dissociation, A Tarokh and K Karan and S Ponnurangam, MACROMOLECULES, 53, 288-301 (2020). (DOI: 10.1021/acs.macromol.9b01663) (abstract)
Shock-induced consolidation of tungsten nanoparticles-A molecular dynamics approach, JR Feng and J Xie and MJ Zhang and XW Liu and Q Zhou and RJ Yang and PW Chen, JOURNAL OF APPLIED PHYSICS, 127, 025901 (2020). (DOI: 10.1063/1.5133660) (abstract)
Non-monotonic response of a sheared magnetic liquid crystal to a continuously increasing external field, NH Siboni and GP Shrivastav and SHL Klapp, JOURNAL OF CHEMICAL PHYSICS, 152, 024505 (2020). (DOI: 10.1063/1.5126398) (abstract)
Timescale prediction of complex multi-barrier pathways using flux sampling molecular dynamics and 1D kinetic integration: Application to cellulose dehydration, PL Valdenaire and RJM Pellenq and FJ Ulm and ACT van Duin and JM Leyssale, JOURNAL OF CHEMICAL PHYSICS, 152, 024123 (2020). (DOI: 10.1063/1.5126391) (abstract)
Evaluation of the AMOEBA force field for simulating metal halide perovskites in the solid state and in solution, PVGM Rathnayake and S Bernardi and A Widmer-Cooper, JOURNAL OF CHEMICAL PHYSICS, 152, 024117 (2020). (DOI: 10.1063/1.5131790) (abstract)
Water diffusion in rough carbon nanotubes, BHS Mendonca and P Ternes and E Salcedo and AB de Oliveira and MC Barbosa, JOURNAL OF CHEMICAL PHYSICS, 152, 024708 (2020). (DOI: 10.1063/1.5129394) (abstract)
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Unraveling the Role of Interfaces on the Spall Failure of Cu/Ta Multilayered Systems, J Chen and SN Mathaudhu and N Thadhani and AM Dongare, SCIENTIFIC REPORTS, 10, 208 (2020). (DOI: 10.1038/s41598-019-57048-9) (abstract)
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Fast multipole method for three-dimensional systems with periodic boundary condition in two directions, N Yoshii and Y Andoh and S Okazaki, JOURNAL OF COMPUTATIONAL CHEMISTRY, 41, 940-948 (2020). (DOI: 10.1002/jcc.26141) (abstract)
Compression-driven collapse of nanotubes, H Li and M Li and FW Li and Z Kang, NANOTECHNOLOGY, 31, 025603 (2020). (DOI: 10.1088/1361-6528/ab4765) (abstract)
Enhanced surface bombardment resistance of the CoNiCrFeMn high entropy alloy under extreme irradiation flux, YE Li and R Li and Q Peng, NANOTECHNOLOGY, 31, 025703 (2020). (DOI: 10.1088/1361-6528/ab473f) (abstract)
Pattern formation during deformation of metallic nanolaminates, A Gola and R Schwaiger and P Gumbsch and L Pastewka, PHYSICAL REVIEW MATERIALS, 4, 013603 (2020). (DOI: 10.1103/PhysRevMaterials.4.013603) (abstract)
Colloidal interactions and unusual crystallization versus de-mixing of elastic multipoles formed by gold mesoflowers, Y Yuan and M Tasinkevych and II Smalyukh, NATURE COMMUNICATIONS, 11, 188 (2020). (DOI: 10.1038/s41467-019-14031-2) (abstract)
Microscopic Study of Proton Kinetic Energy Anomaly for Nanoconfined Water, M Moid and Y Finkelstein and R Moreh and PK Maiti, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 190-198 (2020). (DOI: 10.1021/acs.jpcb.9b08667) (abstract)
An Insight into Structural and Mechanical Properties of Ideal-Networked Poly(Ethylene Glycol)-Peptide Hydrogels from Molecular Dynamics Simulations, SJ Rukmani and DM Anstine and A Munasinghe and CM Colina, MACROMOLECULAR CHEMISTRY AND PHYSICS, 221, 1900326 (2020). (DOI: 10.1002/macp.201900326) (abstract)
Structural Evolution of Iron-Copper (Fe-Cu) Bimetallic Janus Nanoparticles during Solidification: An Atomistic Investigation, S Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 1053-1063 (2020). (DOI: 10.1021/acs.jpcc.9b08411) (abstract)
Interfacial Engineering of MOF-Based Mixed Matrix Membrane through Atomistic Simulations, RC Dutta and SK Bhatia, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 594-604 (2020). (DOI: 10.1021/acs.jpcc.9b09384) (abstract)
The Impact of Salinity on the Interfacial Structuring of an Aromatic Acid at the Calcite/Brine Interface: An Atomistic View on Low Salinity Effect, MM Koleini and MH Badizad and R Hartkamp and S Ayatollahi and MH Ghazanfari, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 224-233 (2020). (DOI: 10.1021/acs.jpcb.9b06987) (abstract)
Modeling DNA Flexibility: Comparison of Force Fields from Atomistic to Multiscale Levels, V Minhas and TD Sun and A Mirzoev and N Korolev and AP Lyubartsev and L Nordenskiold, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 38-49 (2020). (DOI: 10.1021/acs.jpcb.9b09106) (abstract)
Molecular dynamics simulation of amorphous polyethylene (PE) under cyclic tensile-compressive loading below the glass transition temperature, Q Bao and ZY Yang and ZX Lu, POLYMER, 186, 121968 (2020). (DOI: 10.1016/j.polymer.2019.121968) (abstract)
Synthesis and properties of free-standing monolayer amorphous carbon, CT Toh and HJ Zhang and JH Lin and AS Mayorov and YP Wang and CM Orofeo and DB Ferry and H Andersen and N Kakenov and ZL Guo and IH Abidi and H Sims and K Suenaga and ST Pantelides and B Ozyilmaz, NATURE, 577, 199-+ (2020). (DOI: 10.1038/s41586-019-1871-2) (abstract)
Ionic Liquids under Confinement: From Systematic Variations of the Ion and Pore Sizes toward an Understanding of the Structure and Dynamics in Complex Porous Carbons, E Lahrar and A Belhboub and P Simon and C Merlet, ACS APPLIED MATERIALS & INTERFACES, 12, 1789-1798 (2020). (DOI: 10.1021/acsami.9b16740) (abstract)
High impact resistance in graphyne, Y Yang and Q Cao and Y Gao and ST Lei and S Liu and Q Peng, RSC ADVANCES, 10, 1697-1703 (2020). (DOI: 10.1039/c9ra09685j) (abstract)
Observing the three-dimensional terephthalic acid supramolecular growth mechanism on a stearic acid buffer layer by molecular simulation methods, CH Su and HL Chen and SJ Sun and SP Ju and TH Hou and CH Lin, RSC ADVANCES, 10, 1319-1330 (2020). (DOI: 10.1039/c9ra07007a) (abstract)
Phonon transport and thermal conductivity of diamond superlattice nanowires: a comparative study with SiGe superlattice nanowires, XL Qu and JJ Gu, RSC ADVANCES, 10, 1243-1248 (2020). (DOI: 10.1039/c9ra08520c) (abstract)
Molecular dynamics study of temperature and heating rate-dependent sintering of titanium nanoparticles and its influence on the sequent tension tests of the formed particle-chain products, J Jeon and S Jiang and F Rahmani and S Nouranian, JOURNAL OF NANOPARTICLE RESEARCH, 22, 26 (2020). (DOI: 10.1007/s11051-019-4747-3) (abstract)
Molecular Dynamics Simulation of Decomposition of Methane Hydrate and Interfacial Characteristics in Nanostructure Region, J Li and ZJ Liang and ZL Wang and WL Bao, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 41 (2020). (DOI: 10.1007/s10765-019-2591-4) (abstract)
Organic Solar Cells Based on Non-fullerene Small-Molecule Acceptors: Impact of Substituent Position, TH Wang and JL Bredas, MATTER, 2, 119-135 (2020). (DOI: 10.1016/j.matt.2019.10.025) (abstract)
Computer simulations of colloidal gels: how hindered particle rotation affects structure and rheology, HT Nguyen and AL Graham and PH Koenig and LD Gelb, SOFT MATTER, 16, 256-269 (2020). (DOI: 10.1039/c9sm01755k) (abstract)
Testing the Wyart-Cates model for non-Brownian shear thickening using bidisperse suspensions, B Guy and C Ness and M Hermes and LJ Sawiak and J Sun and WCK Poon, SOFT MATTER, 16, 229-237 (2020). (DOI: 10.1039/c9sm00041k) (abstract)
Compression-induced anti-nematic order in glassy and semicrystalline polymers, S Jabbari-Farouji and D Vandembroucq, SOFT MATTER, 16, 102-106 (2020). (DOI: 10.1039/c9sm01848d) (abstract)
Hydrogen peroxide synthesis on porous graphitic carbon nitride using water as a hydrogen source, YY Cao and GB Zhou and XL Chen and Q Qiao and CX Zhao and X Sun and X Zhong and GL Zhuang and SW Deng and ZZ Wei and ZH Yao and LL Huang and JG Wang, JOURNAL OF MATERIALS CHEMISTRY A, 8, 124-137 (2020). (DOI: 10.1039/c9ta08103h) (abstract)
Hydrogen bonding interactions of H2O and SiOH on a boroaluminosilicate glass corroded in aqueous solution, D Ngo and HS Liu and Z Chen and H Kaya and TJ Zimudzi and S Gin and T Mahadevan and JC Du and SH Kim, NPJ MATERIALS DEGRADATION, 4, 1 (2020). (DOI: 10.1038/s41529-019-0105-2) (abstract)
Chromophore amphiphile-polyelectrolyte hybrid hydrogels for photocatalytic hydrogen production, H Sai and A Erbas and A Dannenhoffer and DX Huang and A Weingarten and E Siismets and K Jang and KR Qu and LC Palmer and MO de la Cruz and SI Stupp, JOURNAL OF MATERIALS CHEMISTRY A, 8, 158-168 (2020). (DOI: 10.1039/c9ta08974h) (abstract)
Atomistic simulations of long-chain polyethylene melts flowing past gold surfaces: structure and wall-slip, AP Sgouros and DN Theodorou, MOLECULAR PHYSICS, 118 (2020). (DOI: 10.1080/00268976.2019.1706775) (abstract)
A multi-scale model for fluid transport through a bio-inspired passive valve, S Gravelle and J Dumais, JOURNAL OF CHEMICAL PHYSICS, 152, 014502 (2020). (DOI: 10.1063/1.5126481) (abstract)
Ion pair free energy surface as a probe of ionic liquid structure, K Bernardino and K Goloviznina and MC Gomes and AAH Padua and MCC Ribeiro, JOURNAL OF CHEMICAL PHYSICS, 152, 014103 (2020). (DOI: 10.1063/1.5128693) (abstract)
Elastic avalanches reveal marginal behavior in amorphous solids, BS Shang and PF Guan and JL Barrat, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 86-92 (2020). (DOI: 10.1073/pnas.1915070117) (abstract)
Irregular Chromatin: Packing Density, Fiber Width, and Occurrence of Heterogeneous Clusters, G Bajpai and R Padinhateeri, BIOPHYSICAL JOURNAL, 118, 207-218 (2020). (DOI: 10.1016/j.bpj.2019.11.004) (abstract)
Active topological glass, J Smrek and I Chubak and CN Likos and K Kremer, NATURE COMMUNICATIONS, 11, 26 (2020). (DOI: 10.1038/s41467-019-13696-z) (abstract)
Thermal conductance bottleneck of a three dimensional graphene-CNT hybrid structure: a molecular dynamics simulation, ZP Yu and YH Feng and DL Feng and XX Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 337-343 (2020). (DOI: 10.1039/c9cp05228c) (abstract)
Atomic arrangement in CuZr-based metallic glass composites under tensile deformation, HL Hao and WZ Zhou and Y Lu and D Lau, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 313-324 (2020). (DOI: 10.1039/c9cp04914b) (abstract)
Dodecagonal quasicrystal silicene: preparation, mechanical property, and friction behaviour, C Qian and JG Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 74-81 (2020). (DOI: 10.1039/c9cp03757h) (abstract)
Effect of grain boundary on the crack-tip plasticity under hydrogen environment: An atomistic study, K Zhao and JY He and ZL Zhang, JOURNAL OF APPLIED PHYSICS, 127, 015101 (2020). (DOI: 10.1063/1.5130019) (abstract)
Insight into picosecond kinetics of insulator surface under ionizing radiation, RA Rymzhanov and JH O'Connell and AJ van Vuuren and VA Skuratov and N Medvedev and AE Volkov, JOURNAL OF APPLIED PHYSICS, 127, 015901 (2020). (DOI: 10.1063/1.5109811) (abstract)
Buckling of blue phosphorus nanotubes under axial compression: Insights from molecular dynamics simulations, SP Jiang and HL Wu and LZ Kou and C Tang and CY Wang and CF Chen, JOURNAL OF APPLIED PHYSICS, 127, 014301 (2020). (DOI: 10.1063/1.5127987) (abstract)
Toughness and strength anisotropy among high-symmetry directions in 3C-SiC, F Elahi and ZC Zhang and ZM Hossein, JOURNAL OF APPLIED PHYSICS, 127, 015104 (2020). (DOI: 10.1063/1.5127878) (abstract)
Implementation of harmonically mapped averaging in LAMMPS, and effect of potential truncation on anharmonic properties, A Purohit and AJ Schultz and DA Kofke, JOURNAL OF CHEMICAL PHYSICS, 152, 014107 (2020). (DOI: 10.1063/1.5129942) (abstract)
On the temperature dependence of liquid structure, ZA Piskulich and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 152, 011102 (2020). (DOI: 10.1063/1.5135932) (abstract)
Influence of pore morphology on the diffusion of water in triblock copolymer membranes, D Aryal and MP Howard and R Samanta and S Antoine and R Segalman and TM Truskett and V Ganesan, JOURNAL OF CHEMICAL PHYSICS, 152, 014904 (2020). (DOI: 10.1063/1.5128119) (abstract)
Machine learning enabled autonomous microstructural characterization in 3D samples, H Chan and M Cherukara and TD Loeffler and B Narayanan and SKRS Sankaranarayanan, NPJ COMPUTATIONAL MATERIALS, 6, 1 (2020). (DOI: 10.1038/s41524-019-0267-z) (abstract)
Shrinkage-expansion of a tri-isometric knitting from graphene ribbons at finite temperature, Y Yang and K Cai and J Shi and QH Qin, MATERIALS & DESIGN, 185, 108269 (2020). (DOI: 10.1016/j.matdes.2019.108269) (abstract)
How electrostatic and non-electrostatic interactions play a role in water wettability of possible nanostructure surfaces, N Novin and A Shameli and E Balali and S Zomorodbakhsh, JOURNAL OF NANOSTRUCTURE IN CHEMISTRY, 10, 69-74 (2020). (DOI: 10.1007/s40097-019-00329-6) (abstract)
Strain-driven InAs island growth on top of GaAs(111) nanopillars, T Riedl and VS Kunnathully and A Trapp and T Langer and D Reuter and JKN Lindner, PHYSICAL REVIEW MATERIALS, 4, 014602 (2020). (DOI: 10.1103/PhysRevMaterials.4.014602) (abstract)
An O(n) framework for internal coordinate molecular dynamics applicable to molecules with arbitrary constraints and geometries, XK Xu and B Xu and PW Li, MOLECULAR SIMULATION, 46, 362-374 (2020). (DOI: 10.1080/08927022.2019.1706738) (abstract)
Mechanical behavior of core-shell nanostructures, RR Santhapuram and DE Spearot and AK Nair, JOURNAL OF MATERIALS SCIENCE, 55, 4303-4310 (2020). (DOI: 10.1007/s10853-019-04263-4) (abstract)
Atomic imaging of the edge structure and growth of a two-dimensional hexagonal ice, RZ Ma and DY Cao and CQ Zhu and Y Tian and JB Peng and J Guo and J Chen and XZ Li and JS Francisco and XC Zeng and LM Xu and EG Wang and Y Jiang, NATURE, 577, 60-+ (2020). (DOI: 10.1038/s41586-019-1853-4) (abstract)
The effect of tension twin on the dynamic recrystallization behavior in polycrystal magnesium by atomistic simulation, SC Song and Y Wang and Y Wang and X Wang and Z Zhang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 126 (2020). (DOI: 10.1007/s00339-019-3255-8) (abstract)
High pressure atomic structure of Zr-Cu metallic glass via EXAFS spectroscopy and molecular dynamics simulations, P Dziegielewski and O Mathon and I Kantor and S Pascarelli and T Shinmei and T Irifune and J Antonowicz, HIGH PRESSURE RESEARCH, 40, 54-64 (2020). (DOI: 10.1080/08957959.2019.1695797) (abstract)
Geometry-dependent stretchability and stiffness of ribbon kirigami based on large curvature curved beam model, YF Wang and CG Wang and HF Tan, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 182, 236-253 (2020). (DOI: 10.1016/j.ijsolstr.2019.08.007) (abstract)
Slip length of methane flow under shale reservoir conditions: Effect of pore size and pressure, YL Nan and WH Li and ZH Jin, FUEL, 259, 116237 (2020). (DOI: 10.1016/j.fuel.2019.116237) (abstract)
Dynamic correspondence principle in the viscoelasticity of metallic glasses, GJ Lyu and JC Qiao and Y Yao and JM Pelletier and D Rodney and J Morthomas and C Fusco, SCRIPTA MATERIALIA, 174, 39-43 (2020). (DOI: 10.1016/j.scriptamat.2019.08.015) (abstract)
A molecular dynamics simulation on the static calibration test of a revised thin-film thermopile heat-flux sensor, K Yang and QT Yang and XX Zhu and H Wang and T Zhu and JH Liu, MEASUREMENT, 150, 107039 (2020). (DOI: 10.1016/j.measurement.2019.107039) (abstract)
Investigation on the efficiency and accuracy of methods for calculating melting temperature by molecular dynamics simulation, YC Zou and SK Xiang and CD Dai, COMPUTATIONAL MATERIALS SCIENCE, 171, 109156 (2020). (DOI: 10.1016/j.commatsci.2019.109156) (abstract)
Molecular dynamics study on void collapse in single crystal hcp-Ti under hydrostatic compression, Q Xu and W Li and JX Zhou and YJ Yin and H Nan and X Feng, COMPUTATIONAL MATERIALS SCIENCE, 171, 109280 (2020). (DOI: 10.1016/j.commatsci.2019.109280) (abstract)
Geometric effects on self-assemble of a BP ribbon on a CNT, YX Wang and J Cao and JR Chai and J Shi, COMPUTATIONAL MATERIALS SCIENCE, 171, 109230 (2020). (DOI: 10.1016/j.commatsci.2019.109230) (abstract)
Uniaxial tension deformation study of copper/nickel laminated composites: Effects of lamella number and interlamellar spacing, Y Wang and J Zuo and NS Jiang and KM Niu and Y Wu, COMPUTATIONAL MATERIALS SCIENCE, 171, 109272 (2020). (DOI: 10.1016/j.commatsci.2019.109272) (abstract)
On the transition of fracture toughness in metallic materials with thickness: An atomistic viewpoint, R Singh and DK Mahajan, COMPUTATIONAL MATERIALS SCIENCE, 171, 109268 (2020). (DOI: 10.1016/j.commatsci.2019.109268) (abstract)
Evolution in aluminum applications by numerically-designed high strength boron-nitride/Al nanocomposites, P Sedigh and A Zare and A Montazeri, COMPUTATIONAL MATERIALS SCIENCE, 171, 109227 (2020). (DOI: 10.1016/j.commatsci.2019.109227) (abstract)
A 3D phase field dislocation dynamics model for body-centered cubic crystals, XY Peng and N Mathew and IJ Beyerlein and K Dayal and A Hunter, COMPUTATIONAL MATERIALS SCIENCE, 171, 109217 (2020). (DOI: 10.1016/j.commatsci.2019.109217) (abstract)
Discrepancies in the mechanical properties of gold nanowires: The importance of potential type and equilibration method, LS Morrissey and SM Handrigan and S Nakhla, COMPUTATIONAL MATERIALS SCIENCE, 171, 109234 (2020). (DOI: 10.1016/j.commatsci.2019.109234) (abstract)
Molecular dynamics simulation of Surface-Adsorbed-Hydrogen-Induced Dislocation Motion in a thin film, R Matsumoto and S Taketomi, COMPUTATIONAL MATERIALS SCIENCE, 171, 109240 (2020). (DOI: 10.1016/j.commatsci.2019.109240) (abstract)
Influence of dislocations and grain boundaries on diffraction line profiles of nano-crystalline materials: A numerical study, NN Kumar and KVM Krishna and S Chandra and R Tewari, COMPUTATIONAL MATERIALS SCIENCE, 171, 109213 (2020). (DOI: 10.1016/j.commatsci.2019.109213) (abstract)
Neural network aided development of a semi-empirical interatomic potential for titanium, D Dickel and DK Francis and CD Barrett, COMPUTATIONAL MATERIALS SCIENCE, 171, 109157 (2020). (DOI: 10.1016/j.commatsci.2019.109157) (abstract)
Structure and dynamics of Cs+ in kaolinite: Insights from molecular dynamics simulations, ZC Chen and YL Zhao and XW Xu and CL Liu and L Yang, COMPUTATIONAL MATERIALS SCIENCE, 171, 109256 (2020). (DOI: 10.1016/j.commatsci.2019.109256) (abstract)
Mechanism of surface nanostructure changing wettability: A molecular dynamics simulation, L Chen and SY Wang and X Xiang and WQ Tao, COMPUTATIONAL MATERIALS SCIENCE, 171, 109223 (2020). (DOI: 10.1016/j.commatsci.2019.109223) (abstract)
Atomistic simulation of influence of laser nano-structured diamond abrasive on the polishing behavior of silicon, HF Dai and YQ Zhou and F Zhang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 105, 104706 (2020). (DOI: 10.1016/j.mssp.2019.104706) (abstract)
Effects of twin boundaries and pre-existing defects on mechanical properties and deformation mechanisms of yttria-stabilized tetragonal zirconia, N Zhang and MA Zaeem, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 40, 108-114 (2020). (DOI: 10.1016/j.jeurceramsoc.2019.09.017) (abstract)
Nauticle: A general-purpose particle-based simulation tool, B Havasi- Toth, COMPUTER PHYSICS COMMUNICATIONS, 246, 106855 (2020). (DOI: 10.1016/j.cpc.2019.07.018) (abstract)
A re-examination of the role of friction in the original Social Force Model, IM Sticco and GA Frank and FE Cornes and CO Dorso, SAFETY SCIENCE, 121, 42-53 (2020). (DOI: 10.1016/j.ssci.2019.08.041) (abstract)
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools, S Smidstrup and T Markussen and P Vancraeyveld and J Wellendorff and J Schneider and T Gunst and B Verstichel and D Stradi and PA Khomyakov and UG Vej-Hansen and ME Lee and ST Chill and F Rasmussen and G Penazzi and F Corsetti and A Ojanpera and K Jensen and MLN Palsgaard and U Martinez and A Blom and M Brandbyge and K Stokbro, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 015901 (2020). (DOI: 10.1088/1361-648X/ab4007) (abstract)
Atomic insights in crystallization of liquid Cu on single crystal Ta and amorphous Ta, XL Gan and LL Shu and LF Fei and Y Wang and NG Zhou, MATERIALS RESEARCH EXPRESS, 7, 015201 (2020). (DOI: 10.1088/2053-1591/ab5531) (abstract)
Self-diffusion coefficients of methane/n-hexane mixtures at high pressures: An evaluation of the finite-size effect and a comparison of force fields, TJP dos Santos and CRA Abreu and BAC Horta and FW Tavares, JOURNAL OF SUPERCRITICAL FLUIDS, 155, 104639 (2020). (DOI: 10.1016/j.supflu.2019.104639) (abstract)
Molecular dynamics simulations of extended defects and their evolution in 3C?SiC by different potentials, A Sarikov and A Marzegalli and L Barbisan and E Scalise and F Montalenti and L Miglio, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 015002 (2020). (DOI: 10.1088/1361-651X/ab50c7) (abstract)
Modified embedded-atom method potential for high-temperature crystal- melt properties of Ti-Ni alloys and its application to phase field simulation of solidification, S Kavousi and BR Novak and MI Baskes and MA Zaeem and D Moldovan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 015006 (2020). (DOI: 10.1088/1361-651X/ab580c) (abstract)
Nanoglass-based balloon expandable stents, GP Kumar and SY Yuan and FS Cui and PS Branicio and M Jafary-Zadeh, JOURNAL OF BIOMEDICAL MATERIALS RESEARCH PART B-APPLIED BIOMATERIALS, 108, 73-79 (2020). (DOI: 10.1002/jbm.b.34367) (abstract)
Thermal conductivity and thermal rectification of nanoporous graphene: A molecular dynamics simulation, F Yousefi and F Khoeini and A Rajabpour, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 146, 118884 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2019.118884) (abstract)
Phase transformation of pure tungsten subjected to multi-directional compression, P Li and T Wu and JJ Shu and YF Zhou and X Wang and KM Xue, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 86, 105086 (2020). (DOI: 10.1016/j.ijrmhm.2019.105086) (abstract)
Coupling of material point method and molecular dynamics for modeling ultrafast laser interaction with metals, Y Gan, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 110, 104-111 (2020). (DOI: 10.1016/j.enganabound.2019.10.012) (abstract)
Mechanistic origin of high strength in refractory BCC high entropy alloys up to 1900K, F Maresca and WA Curtin, ACTA MATERIALIA, 182, 235-249 (2020). (DOI: 10.1016/j.actamat.2019.10.015) (abstract)
Theory of screw dislocation strengthening in random BCC alloys from dilute to "High-Entropy" alloys, F Maresca and WA Curtin, ACTA MATERIALIA, 182, 144-162 (2020). (DOI: 10.1016/j.actamat.2019.10.007) (abstract)
Dynamic martensitic phase transformation in single-crystal silver microcubes, R Thevamaran and C Griesbach and S Yazdi and M Ponga and H Alimadadi and O Lawal and SJ Jeon and EL Thomas, ACTA MATERIALIA, 182, 131-143 (2020). (DOI: 10.1016/j.actamat.2019.10.006) (abstract)
Amorphization and dislocation evolution mechanisms of single crystalline 6H-SiC, ZH Wu and WD Liu and LC Zhang and S Lim, ACTA MATERIALIA, 182, 60-67 (2020). (DOI: 10.1016/j.actamat.2019.10.037) (abstract)
Microstructural evolution in amorphous-nanocrystalline ZrCu alloy under neutron irradiation, F Xiong and MF Li and B Malomo and L Yang, ACTA MATERIALIA, 182, 18-28 (2020). (DOI: 10.1016/j.actamat.2019.10.026) (abstract)
Transformation of hydrogen bond network during CO2 clathrate hydrate dissociation, K Gets and V Belosludov and R Zhdanov and Y Bozhko and R Belosludov and O Subbotin and N Marasanov and Y Kawazoe, APPLIED SURFACE SCIENCE, 499, 143644 (2020). (DOI: 10.1016/j.apsusc.2019.143644) (abstract)
Heat Conduction Characteristic of Rarefied Gas in Nanochannel, R Rabani and G Heidarinejad and J Harting and E Shirani, JOURNAL OF APPLIED FLUID MECHANICS, 13, 1-13 (2020). (DOI: 10.29252/jafm.13.01.30075) (abstract)
Plastic deformation at dynamic compaction of aluminum nanopowder: Molecular dynamics simulations and mechanical model, AE Mayer and AA Ebel and MKA Al-Sandoqachi, INTERNATIONAL JOURNAL OF PLASTICITY, 124, 22-41 (2020). (DOI: 10.1016/j.ijplas.2019.08.005) (abstract)
Computational Approaches to Zeolite-Based Adsorption Processes, JJ Gutierrez-Sevillano and S Calero, NEW DEVELOPMENTS IN ADSORPTION/SEPARATION OF SMALL MOLECULES BY ZEOLITES, 184, 57-83 (2020). (DOI: 10.1007/430_2020_66) (abstract)
Mechanical and Tribological Properties of Layered Materials under High Pressure: Assessing the Importance of Many-Body Dispersion Effects, WG Ouyang and I Azuri and D Mandelli and A Tkatchenko and L Kronik and M Urbakh and O Hod, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 666-676 (2020). (DOI: 10.1021/acs.jctc.9b00908) (abstract)
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The structural changes of the mutated ankyrin repeat domain of the human TRPV4 channel alter its ATP binding ability, D Li and TH Kao and SW Chang, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 101, 103407 (2020). (DOI: 10.1016/j.jmbbm.2019.103407) (abstract)
Reverse non-equilibrium molecular dynamics simulations on the thermal conductivity of three-dimensional graphene nano-ribbon foams, U Degirmenci and M Kirca, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 136, 109130 (2020). (DOI: 10.1016/j.jpcs.2019.109130) (abstract)
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The dominant role of surfaces in the hysteretic behavior of hybrid perovskites, C Caddeo and A Filippetti and A Mattoni, NANO ENERGY, 67, 104162 (2020). (DOI: 10.1016/j.nanoen.2019.104162) (abstract)
Effects of primary amine-based coatings on microglia internalization of nanogels, E Mauri and P Veglianese and S Papa and A Rossetti and M De Paola and A Mariani and Z Posel and P Posocco and A Sacchetti and F Rossi, COLLOIDS AND SURFACES B-BIOINTERFACES, 185, 110574 (2020). (DOI: 10.1016/j.colsurfb.2019.110574) (abstract)
Evaluation of neutron radiation damage in zircaloy fuel clad of nuclear power plants: a study based on PKA and dpa calculations, O Noori- Kalkhoran and M Gei, PROGRESS IN NUCLEAR ENERGY, 118, 103079 (2020). (DOI: 10.1016/j.pnucene.2019.103079) (abstract)
Distinguishing contributions of ceramic matrix and binder metal to the plasticity of nanocrystalline cermets, XR Ge and XM Liu and C Hou and H Lu and FW Tang and XF Meng and WW Xu and XY Song, IUCRJ, 7, 42-48 (2020). (DOI: 10.1107/S2052252519015471) (abstract)
Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics, Y Litman and J Behler and M Rossi, FARADAY DISCUSSIONS, 221, 526-546 (2020). (DOI: 10.1039/c9fd00056a) (abstract)
Exploring the Potential of c-Plane Indium Gallium Nitride Quantum Dots for Twin-Photon Emission, SK Patra and S Schulz, NANO LETTERS, 20, 234-241 (2020). (DOI: 10.1021/acs.nanolett.9b03740) (abstract)
Reaction violence difference revealed by reactive molecular dynamics: Comparison of the thermal decomposition of hexahydro-1, 3, 5-trinitro-1, 3, 5-triazine and benzotrifuroxan, XN Huang and ZQ Qiao and XG Dai and KL Zhang and YS Wen and M Li and F Guo, CHEMICAL PHYSICS LETTERS, 739, 136861 (2020). (DOI: 10.1016/j.cplett.2019.136861) (abstract)
Polymerization of aluminate monomer in its initial nucleation stage of organic alkali solution revealed by ReaxFF molecular dynamics simulation, JW Guo and SY Liu and Z Wang and JW Cao and D Wang, CHEMICAL PHYSICS LETTERS, 739, 136979 (2020). (DOI: 10.1016/j.cplett.2019.136979) (abstract)
Hydrogenation Dynamics Process of Single-Wall Carbon Nanotube Twisted, JM De Sousa and PAS Autreto and DS Galvao, CHEMICAL PHYSICS LETTERS, 739, 136960 (2020). (DOI: 10.1016/j.cplett.2019.136960) (abstract)
Ab initio molecular dynamics study of SiO2 lithiation, II Abate and CJJ Jia and B Moritz and TP Devereaux, CHEMICAL PHYSICS LETTERS, 739, 136933 (2020). (DOI: 10.1016/j.cplett.2019.136933) (abstract)
Atomistic behavior of nanoporous carbon nanotube-aluminum composite under compressive loading, ME Suk, MATERIALS RESEARCH EXPRESS, 7, 015028 (2020). (DOI: 10.1088/2053-1591/ab6092) (abstract)
An Incremental Model for Defect Production upon Cascade Overlapping, Y Wang and WS Lai and JH Li, CHINESE PHYSICS LETTERS, 37, 016103 (2020). (DOI: 10.1088/0256-307X/37/1/016103) (abstract)
Displacement Cascades in Monocrystalline Silicon: Effects of Temperature, Strain, and PKA Energy, Y Zhou and B Chen and HY He and B Li and XL Wang, NUCLEAR TECHNOLOGY, 206, 32-39 (2020). (DOI: 10.1080/00295450.2019.1613850) (abstract)
Computational Approaches for Elucidating Protein-Protein Interactions in Cation Channel Signaling, BC Hu and XM Zheng and Y Wang and J Wang and FJ Zhang, CURRENT DRUG TARGETS, 21, 179-192 (2020). (DOI: 10.2174/1389450120666190906154412) (abstract)
Molecular Dynamics Study of Influences of Non-Glide Stress on < a > Slips in Magnesium, S Yoshikawa and D Matsunaka, MATERIALS TRANSACTIONS, 61, 127-135 (2020). (DOI: 10.2320/matertrans.MT-M2019263) (abstract)
Crystal Structure Analysis of Irradiated Ni3Al Using Molecular Dynamics Simulation, AEM Tamidi and Y Sasajima and A Iwase, MATERIALS TRANSACTIONS, 61, 72-77 (2020). (DOI: 10.2320/matertrans.MT-M2019241) (abstract)
Engineering porous two-dimensional lattices via self-assembly of non- convex hexagonal platelets, N Pakalidou and JJ Mu and AJ Masters and C Avendano, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 376-384 (2020). (DOI: 10.1039/c9me00146h) (abstract)
Understanding the role of linker flexibility in soft porous coordination polymers, YJ Colon and S Furukawa, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 284-293 (2020). (DOI: 10.1039/c9me00117d) (abstract)
Exploiting hydrophobicity and hydrophilicity in nanopores as a design principle for "smart" MOF microtanks for methane storage, R Anderson and B Seong and Z Peterson and M Stevanak and MA Carreon and DA Gomez- Gualdron, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 166-176 (2020). (DOI: 10.1039/c9me00072k) (abstract)
Combining Image Recognition and Simulation To Reproduce the Adsorption/Desorption Behaviors of Shale Gas, K Lin and XF Huang and YP Zhao, ENERGY & FUELS, 34, 258-269 (2020). (DOI: 10.1021/acs.energyfuels.9b03669) (abstract)
Shape- and size dependent piezoelectric properties of monolayer hexagonal boron nitride nanosheets, Y Nan and D Tan and JQ Zhao and M Willatzen and ZL Wang, NANOSCALE ADVANCES, 2, 470-477 (2020). (DOI: 10.1039/c9na00643e) (abstract)
Protein-Protein Interactions, Clustering, and Rheology for Bovine IgG up to High Concentrations Characterized by Small Angle X-Ray Scattering and Molecular Dynamics Simulations, A Chowdhury and G Guruprasad and AT Chen and CA Karouta and MA Blanco and TM Truskett and KP Johnston, JOURNAL OF PHARMACEUTICAL SCIENCES, 109, 696-708 (2020). (DOI: 10.1016/j.xphs.2019.11.001) (abstract)
pSPICA: A Coarse-Grained Force Field for Lipid Membranes Based on a Polar Water Model, Y Miyazaki and S Okazaki and W Shinoda, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 782-793 (2020). (DOI: 10.1021/acs.jctc.9b00946) (abstract)
Iterative Unbiasing of Quasi-Equilibrium Sampling, F Giberti and B Cheng and GA Tribello and M Ceriotti, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 100-107 (2020). (DOI: 10.1021/acs.jctc.9b00907) (abstract)
Interfacial reactions of Cu(II) adsorption and hydrolysis driven by nano-scale confinement, AW Knight and P Ilani-Kashkouli and JA Harvey and JA Greathouse and TA Ho and N Kabengi and AG Ilgen, ENVIRONMENTAL SCIENCE-NANO, 7, 68-80 (2020). (DOI: 10.1039/c9en00855a) (abstract)
Toward ultralight high-strength structural materials via collapsed carbon nanotube bonding, BD Jensen and JW Kim and G Sauti and KE Wise and L Dong and HNG Wadley and JG Park and R Liang and EJ Siochi, CARBON, 156, 538-548 (2020). (DOI: 10.1016/j.carbon.2019.09.090) (abstract)
Monitoring water and oxygen splitting at graphene edges and folds: Insights into the lubricity of graphitic materials, P Restuccia and M Ferrario and MC Righi, CARBON, 156, 93-103 (2020). (DOI: 10.1016/j.carbon.2019.09.040) (abstract)
Vibrational analysis of Ag, Cu and Ni nanobeams using a hybrid continuum-atomistic model, AG Pourkermani and B Azizi and HN Pishkenari, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 165, 105208 (2020). (DOI: 10.1016/j.ijmecsci.2019.105208) (abstract)
Photocurrent From Single Collision 14-MeV Neutrons in GaN and GaAs, MJ Jasica and WR Wampler and G Vizkelethy and BD Hehr and ES Bielejec, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 67, 221-227 (2020). (DOI: 10.1109/TNS.2019.2949720) (abstract)
Nanofluidic Transport Theory with Enhancement Factors Approaching One, M Heiranian and NR Aluru, ACS NANO, 14, 272-281 (2020). (DOI: 10.1021/acsnano.9b04328) (abstract)
Effect of electric field on polarization and decomposition of RDX molecular crystals: a ReaxFF molecular dynamics study, F Miao and XL Cheng, JOURNAL OF MOLECULAR MODELING, 26, 2 (2020). (DOI: 10.1007/s00894-019-4256-4) (abstract)
Unveiling the Working Mechanism of Graphene Bubble Film/Silicon Composite Anodes in Li-Ion Batteries: From Experiment to Modeling, KC Wasalathilake and SNS Hapuarachchi and YB Zhao and JFS Fernando and H Chen and JY Nerkar and D Golberg and SQ Zhang and C Yan, ACS APPLIED ENERGY MATERIALS, 3, 521-531 (2020). (DOI: 10.1021/acsaem.9b01778) (abstract)
A Mechanism of Carbon-Cluster Strengthening though Atomic Simulations, T Shimokawa and K Yasui and T Niiyama and K Kinoshita and H Sawada, JOURNAL OF THE JAPAN INSTITUTE OF METALS AND MATERIALS, 84, 19-27 (2020). (DOI: 10.2320/jinstmet.J2019036) (abstract)
Molecular dynamics studies of hydrogen diffusion in tungsten at elevated temperature: Concentration dependence and defect effects, LF Wang and XL Shu and DY Lin and GH Lu and HF Song, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 822-834 (2020). (DOI: 10.1016/j.ijhydene.2019.10.151) (abstract)
Molecular Dynamics Simulation of the Negative Poisson's Ratio in Graphene/Cu Nanolayered Composites: Implications for Scaffold Design and Telecommunication Cables, C Zhang and C Lu and LQ Pei and JQ Li and R Wang, ACS APPLIED NANO MATERIALS, 3, 496-505 (2020). (DOI: 10.1021/acsanm.9b02063) (abstract)
Machinability and Surface Generation of Pd40Ni10Cu30P20 Bulk Metallic Glass in Single-Point Diamond Turning, J Xiong and H Wang and GQ Zhang and YB Chen and J Ma and RD Mo, MICROMACHINES, 11, 4 (2020). (DOI: 10.3390/mi11010004) (abstract)
Mechanical response and plastic deformation of coherent twin boundary with perfect and defective structures, L Zhang and W Mao and M Liu and Y Shibuta, MECHANICS OF MATERIALS, 141, 103266 (2020). (DOI: 10.1016/j.mechmat.2019.103266) (abstract)
Effects of Cu/graphene interface on the mechanical properties of multilayer Cu/graphene composites, WX Peng and K Sun, MECHANICS OF MATERIALS, 141, 103270 (2020). (DOI: 10.1016/j.mechmat.2019.103270) (abstract)
Ideal strength of nanoscale materials induced by elastic instability, DT Ho and S Kim and SY Kwon and SY Kim, MECHANICS OF MATERIALS, 141, 103241 (2020). (DOI: 10.1016/j.mechmat.2019.103241) (abstract)
Molecular Dynamics Study of the Effect of Carbon Atoms on the Surface Tension of Silicon-carbon Alloy, T Narumi and Y Shibuta and T Yoshikawa, ISIJ INTERNATIONAL, 60, 199-204 (2020). (DOI: 10.2355/isijinternational.ISIJINT-2019-308) (abstract)
Patient-Specific Bone Multiscale Modelling, Fracture Simulation and Risk Analysis-A Survey, ACS Alcantara and I Assis and D Prada and K Mehle and S Schwan and L Costa-Paiva and MS Skaf and LC Wrobel and P Sollero, MATERIALS, 13, 106 (2020). (DOI: 10.3390/ma13010106) (abstract)
The effects of grafting density and charge fraction on the properties of ring polyelectrolyte brushes: a molecular dynamics simulation study, QH Hao and LX Liu and G Xia and LY Liu and B Miao, COLLOID AND POLYMER SCIENCE, 298, 21-33 (2020). (DOI: 10.1007/s00396-019-04579-2) (abstract)
Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study, T Vo and B Reeder and A Damone and P Newell, NANOMATERIALS, 10, 54 (2020). (DOI: 10.3390/nano10010054) (abstract)
Tuning the Mechanical and Adhesion Properties of Carbon Nanotubes Using Aligned Cellulose Wrap (Cellulose Nanotube): A Molecular Dynamics Study, M Shishehbor and MR Pouranian, NANOMATERIALS, 10, 154 (2020). (DOI: 10.3390/nano10010154) (abstract)
Anomalous Thermal Response of Graphene Kirigami Induced by Tailored Shape to Uniaxial Tensile Strain: A Molecular Dynamics Study, H Li and G Cheng and YJ Liu and D Zhong, NANOMATERIALS, 10, 126 (2020). (DOI: 10.3390/nano10010126) (abstract)
Characterization of ripplocation mobility in graphite, J Gruber and MW Barsoum and GJ Tucker, MATERIALS RESEARCH LETTERS, 8, 82-87 (2020). (DOI: 10.1080/21663831.2019.1702115) (abstract)
Interfacial Thermal Conductivity and Its Anisotropy, XY Wang and CJ Jameson and S Murad, PROCESSES, 8, 27 (2020). (DOI: 10.3390/pr8010027) (abstract)
Ab Initio-Based Structural and Thermodynamic Aspects of the Electrochemical Lithiation of Silicon Nanoparticles, SE Lee and HK Lim and S Lee, CATALYSTS, 10, 8 (2020). (DOI: 10.3390/catal10010008) (abstract)
Molecular dynamics simulation of lateral ultrasonic excitation in atomic-scale friction, ZN Wang and ZQ Duan and Y Dong and Y Zhang, MATERIALS RESEARCH EXPRESS, 7, 015089 (2020). (DOI: 10.1088/2053-1591/ab6d32) (abstract)
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Effect of helium ion irradiation on tungsten recrystallization, WG Guo and SW Wang and K Xu and YD Zhu and XX Wang and L Cheng and Y Yuan and EG Fu and LP Guo and G De Temmerman and GH Lu, PHYSICA SCRIPTA, T171, 014004 (2020). (DOI: 10.1088/1402-4896/ab36d8) (abstract)
Simulation of Uniaxial Deformation of Magnesium Nanocrystals of "Rigid" and "Soft" Orientations, AM Vlasova, PHYSICS OF THE SOLID STATE, 62, 174-184 (2020). (DOI: 10.1134/S1063783420010369) (abstract)
Modeling the Stretch Behavior of the Single-Crystal Ni-Al Alloy and Its Molecular Dynamics Simulation, J Alizadeh and M Panjepour and M Ahmadian, PHYSICS OF THE SOLID STATE, 62, 83-91 (2020). (DOI: 10.1134/S1063783420010047) (abstract)
Thermodynamic and Transport Properties of Tetrabutylphosphonium Hydroxide and Tetrabutylphosphonium Chloride-Water Mixtures via Molecular Dynamics Simulation, B Crawford and AE Ismail, POLYMERS, 12, 249 (2020). (DOI: 10.3390/polym12010249) (abstract)
Atomistic investigation of the shape-memory effect of amorphous poly(L-lactide) with different molecular weights, XJ Zhang and QS Yang and X Liu and JJ Shang and JS Leng, SMART MATERIALS AND STRUCTURES, 29, 015040 (2020). (DOI: 10.1088/1361-665X/ab471c) (abstract)
Molecular dynamics simulation of sI methane hydrate under compression and tension, Q Wang and QZ Tang and S Tian, OPEN CHEMISTRY, 18, 69-76 (2020). (DOI: 10.1515/chem-2020-0008) (abstract)
Molecular Dynamics Simulation of Nucleation from Undercooled Melt of Nickel- Aluminum Alloy and Discussion on Polymorphism in Nucleation, S Orihara and Y Shibuta and T Mohri, MATERIALS TRANSACTIONS, 61, 750-757 (2020). (DOI: 10.2320/matertrans.MT-M2019353) (abstract)
An Atomistic Modeling Study of the Relationship between Critical Resolved Shear Stress and Atomic Structure Distortion in FCC High Entropy Alloys-Relationship in Random Solid Solution and Chemical-Short- Range-Order Alloys -, ML Ali and S Shinzato and V Wang and ZQ Shen and JP Du and S Ogata, MATERIALS TRANSACTIONS, 61, 605-609 (2020). (DOI: 10.2320/matertrans.MT- MK2019007) (abstract)
Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations, FLB da Silva and P Carloni and D Cheung and G Cottone and S Donnini and EA Foegeding and M Gulzar and JC Jacquier and V Lobaskin and D MacKernan and ZMH Naveh and R Radhakrishnan and EE Santiso, ANNUAL REVIEW OF FOOD SCIENCE AND TECHNOLOGY, VOL 11, 11, 365-387 (2020). (DOI: 10.1146/annurev-food-032519-051640 food-032519-051640) (abstract)
Interfacial characteristics of a carbon nanotube-polyimide nanocomposite by molecular dynamics simulation, Q Jiang and SS Tallury and YP Qiu and MA Pasquinelli, NANOTECHNOLOGY REVIEWS, 9, 136-145 (2020). (DOI: 10.1515/ntrev-2020-0012) (abstract)
Atomic-level insights into strain effect on p-nitrophenol reduction via Au@Pd core-shell nanocubes as an ideal platform, Y Cui and KB Ma and Z Chen and JL Yang and ZG Geng and J Zeng, JOURNAL OF CATALYSIS, 381, 427-433 (2020). (DOI: 10.1016/j.jcat.2019.11.023) (abstract)
Effects of grain boundaries on the radiation-induced defects evolution in BCC Fe-Cr alloy: A molecular dynamics study, JH Zhang and H He and WB Liu and L Kang and D Yun and PH Chen, NUCLEAR MATERIALS AND ENERGY, 22, 100726 (2020). (DOI: 10.1016/j.nme.2020.100726) (abstract)
On the classification and quantification of crystal defects after energetic bombardment by machine learned molecular dynamics simulations, FJ Dominguez-Gutierrez and J Byggmastar and K Nordlund and F Djurabekova and U von Toussaint, NUCLEAR MATERIALS AND ENERGY, 22, 100724 (2020). (DOI: 10.1016/j.nme.2019.100724) (abstract)
Molecular dynamic simulation of tool groove wear in nanoscale cutting of silicon, CL Liu and X Chen and JG Zhang and JJ Zhang and JN Chu and JF Xiao and JF Xu, AIP ADVANCES, 10, 015327 (2020). (DOI: 10.1063/1.5133855) (abstract)
Molecular dynamics study of thermal transport in single-layer silicon carbide nanoribbons, MS Islam and ASMJ Islam and O Mahamud and A Saha and N Ferdous and J Park and A Hashimoto, AIP ADVANCES, 10, 015117 (2020). (DOI: 10.1063/1.5131296) (abstract)
Role of the rate of surface dilatation in determining microscopic dynamic contact angle, JJ Thalakkttor and K Mohseni, PHYSICS OF FLUIDS, 32, 012111 (2020). (DOI: 10.1063/1.5125231) (abstract)
Evaporation-driven liquid flow through nanochannels, JC Fan and HA Wu and FC Wang, PHYSICS OF FLUIDS, 32, 012001 (2020). (DOI: 10.1063/1.5137803) (abstract)
Molecular dynamics simulation of atomic hydrogen diffusion in strained amorphous silica, FJ Zhang and BH Zhou and X Liu and Y Song and X Zuo, CHINESE PHYSICS B, 29, 027101 (2020). (DOI: 10.1088/1674-1056/ab5fc5) (abstract)
Molecular Dynamics Simulations for Anisotropic Thermal Conductivity of Borophene, Y Jia and C Li and JW Jiang and N Wei and Y Chen and YJ Zhang, CMC-COMPUTERS MATERIALS & CONTINUA, 63, 813-823 (2020). (DOI: 10.32604/cmc.2020.07801) (abstract)
Deformation Behavior of Pure Titanium With a Rare HCP/FCC Boundary: An Atomistic Study, JQ Ren and XT Liu and QF Lei and Q Wang and XB Zhang and XD Zhang and XF Lu and HT Xue and YT Ding, MATERIALS RESEARCH-IBERO- AMERICAN JOURNAL OF MATERIALS, 23, e20190638 (2020). (DOI: 10.1590/1980-5373-MR-2019-0638) (abstract)
Thermal Conductivity of Alkali Metal Chlorides: Calculation with Molecular Dynamics Method, DO Zakiryanov and NK Tkachev, HIGH TEMPERATURE, 58, 54-57 (2020). (DOI: 10.1134/S0018151X20010228) (abstract)
On the stress overshoot in cluster crystals under shear, GP Shrivastav and G Kahl, CONDENSED MATTER PHYSICS, 23, 23801 (2020). (DOI: 10.5488/CMP.23.23801) (abstract)
Atomic Simulations of Interactions between Edge Dislocations and a Twist Grain Boundary in Mg, N Miyazawa and S Suzuki and M Hakamada and M Mabuchi, MATERIALS TRANSACTIONS, 61, 1063-1069 (2020). (DOI: 10.2320/matertrans.MT-M2020011) (abstract)
Longitudinal, Transverse, and Torsional Free Vibrational and Mechanical Behavior of Silicon Nanotubes Using an Atomistic Model, HS Jahromi and A Setoodeh, MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS, 23, e20200075 (2020). (DOI: 10.1590/1980-5373-MR-2020-0075) (abstract)
Computer simulations of protein-membrane systems, J Loschwitz and OO Olubiyi and JS Hub and B Strodel and CS Poojari, COMPUTATIONAL APPROACHES FOR UNDERSTANDING DYNAMICAL SYSTEMS: PROTEIN FOLDING AND ASSEMBLY, 170, 273-403 (2020). (DOI: 10.1016/bs.pmbts.2020.01.001) (abstract)
Enhanced sampling and free energy calculations for protein simulations, QH Liao, COMPUTATIONAL APPROACHES FOR UNDERSTANDING DYNAMICAL SYSTEMS: PROTEIN FOLDING AND ASSEMBLY, 170, 177-213 (2020). (DOI: 10.1016/bs.pmbts.2020.01.006) (abstract)
Theoretical Prediction of Grain Boundary Segregation Using Nano- Polycrystalline Grain Boundary Model, K Ito and H Sawada and S Ogata, JOURNAL OF THE JAPAN INSTITUTE OF METALS AND MATERIALS, 84, 237-243 (2020). (DOI: 10.2320/jinstmet.J2020005) (abstract)
RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution, K Nomura and RK Kalia and A Nakano and P Rajak and P Vashishta, SOFTWAREX, 11, 100389 (2020). (DOI: 10.1016/j.softx.2019.100389) (abstract)
FAST SOLVERS FOR CHARGE DISTRIBUTION MODELS ON SHARED MEMORY PLATFORMS, KA O'Hearn and A Alperen and HM Aktulga, SIAM JOURNAL ON SCIENTIFIC COMPUTING, 42, C1-C22 (2020). (DOI: 10.1137/18M1224684) (abstract)
Impact of oxidation morphology on reduced graphene oxides upon thermal annealing, A Antidormi and S Roche and L Colombo, JOURNAL OF PHYSICS- MATERIALS, 3, 015011 (2020). (DOI: 10.1088/2515-7639/ab5ef2) (abstract)
A Systematic Molecular Dynamics Investigation on the Graphene Polymer Nanocomposites for Bulletproofing, H Noori and B Mortazavi and A Di Pierro and E Jomehzadeh and XY Zhuang and Z Goangseup and K Sang-Hyun and T Rabczuk, CMC-COMPUTERS MATERIALS & CONTINUA, 65, 2009-2032 (2020). (DOI: 10.32604/cmc.2020.011256) (abstract)
A Simplified Model for Buckling and Post-Buckling Analysis of Cu Nanobeam Under Compression, JC Guo and YF Xu and ZY Jiang and XY Liu and Y Cai, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 125, 611-623 (2020). (DOI: 10.32604/cmes.2020.011148) (abstract)
A Mechanism of Carbon-Cluster Strengthening through Atomic Simulations, T Shimokawa and K Yasui and T Niiyama and K Kinoshita and H Sawada, MATERIALS TRANSACTIONS, 61, 2139-2148 (2020). (DOI: 10.2320/matertrans.MT-M2020136) (abstract)
Molecular dynamics simulation on effects of nanostructure on interfacial thermal resistance during condensation, A Fujii and K Fujiwara and Y Ueki and M Shibahara, JOURNAL OF THERMAL SCIENCE AND TECHNOLOGY, 15, 20-00145 (2020). (DOI: 10.1299/jtst.2020jtst0010) (abstract)
ATOMISTICALLY INFORMED TEMPERATURE AND RATE-DEPENDENT MECHANICAL RESPONSE OF FUSED SILICA, Y Yu and Y Jiao and J Fish, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 18, 409-420 (2020). (DOI: 10.1615/IntJMultCompEng.2020035707) (abstract)
Molecular Dynamics Simulation of Dielectric Constant Temperature Characteristics of Cross-Linked Epoxy Resin/Functionalized Carbon Nanotube Nanocomposite, M Ding and L Zou and T Zhao and L Zhang and QM Li, IEEE ACCESS, 8, 204839-204846 (2020). (DOI: 10.1109/ACCESS.2020.3034231) (abstract)
Solid-liquid Interfacial Energy for Fe-Cr Alloy under Temperature Gradient from Molecular Dynamics Simulation, K Ueno and Y Shibuta, ISIJ INTERNATIONAL, 60, 2301-2305 (2020). (DOI: 10.2355/isijinternational.ISIJINT-2019-769) (abstract)
Rheology, Rupture, Reinforcement and Reversibility: Computational Approaches for Dynamic Network Materials, C Raffaelli and A Bose and CHMP Vrusch and S Ciarella and T Davris and NB Tito and AV Lyulin and WG Ellenbroek and C Storm, SELF-HEALING AND SELF-RECOVERING HYDROGELS, 285, 63-126 (2020). (DOI: 10.1007/12_2020_61) (abstract)
Material point method after 25 years: Theory, implementation, and applications, A de Vaucorbeil and VP Nguyen and S Sinaie and JY Wu, ADVANCES IN APPLIED MECHANICS, VOL 53, 53, 185-398 (2020). (DOI: 10.1016/bs.aams.2019.11.001) (abstract)
A beginner's guide to molecular dynamics simulations and the identification of cross-correlation networks for enzyme engineering, HR Yu and PA Dalby, ENZYME ENGINEERING AND EVOLUTION: GENERAL METHODS, 643, 15-49 (2020). (DOI: 10.1016/bs.mie.2020.04.020) (abstract)
A novel multiscale approach to brittle fracture of nano/micro-sized components, M Kotoul and P Skalka and T Profant and P Rehak and P Sestak and M Cerny and J Pokluda, FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES, 43, 1630-1645 (2020). (DOI: 10.1111/ffe.13179) (abstract)
Effect of carbon nanotube on radiation resistance of CNT-Cu nanocomposite: MD simulation, A Hosseini and MN Nasrabadi and A Esfandiarpour, JOURNAL OF MATERIALS SCIENCE, 55, 4311-4320 (2020). (DOI: 10.1007/s10853-019-04309-7) (abstract)
Atomic simulation of AlGaN film deposition on AlN template, LB Zhang and L Li and YF Wang and YL Suo and S Liu and ZY Gan, MOLECULAR PHYSICS, 118 (2020). (DOI: 10.1080/00268976.2019.1702728) (abstract)
Molecular dynamic simulation of defect-driven rotary system based on a triple-walled carbon nanotube and graphene, XT Lin and Q Han, MOLECULAR SIMULATION, 46, 356-361 (2020). (DOI: 10.1080/08927022.2019.1703977) (abstract)
Integration of Atomistic Simulation with Experiment Using Time- Temperature Superposition for a Cross-Linked Epoxy Network, KS Khare and FR Phelan, MACROMOLECULAR THEORY AND SIMULATIONS, 29, 1900032 (2020). (DOI: 10.1002/mats.201900032) (abstract)
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On the validity of the Stokes-Einstein relation for various water force fields, IN Tsimpanogiannis and SH Jamali and IG Economou and TJH Vlugt and OA Moultos, MOLECULAR PHYSICS, 118 (2020). (DOI: 10.1080/00268976.2019.1702729) (abstract)
Interatomic Potential Model Development: Finite-Temperature Dynamics Machine Learning, JQ Wang and S Shin and S Lee, ADVANCED THEORY AND SIMULATIONS, 3, 1900210 (2020). (DOI: 10.1002/adts.201900210) (abstract)
Effect of the shear field on the conductive percolated network formation in a nanoparticle filled polymer nanocomposites, TT Li and WF Zhang and H Zhang and YY Gao and XY Zhao and LQ Zhang, SOFT MATERIALS, 18, 128-139 (2020). (DOI: 10.1080/1539445X.2019.1701496) (abstract)
UMMAP: a statistical analysis software package for molecular modelling, DJ Bray and A Del Regno and RL Anderson, MOLECULAR SIMULATION, 46, 308-322 (2020). (DOI: 10.1080/08927022.2019.1699656) (abstract)
The damage and healing of quartz under radiation at high temperatures, S Zhou and JW Ju, INTERNATIONAL JOURNAL OF DAMAGE MECHANICS, 29, 923-942 (2020). (DOI: 10.1177/1056789519894547) (abstract)
Atomic simulation of homoepitaxial AlN on non-polar (11-20) plane, LB Zhang and RJ Zhang and H Yan and K Sun and S Liu and ZY Gan, MOLECULAR SIMULATION, 46, 706-712 (2020). (DOI: 10.1080/08927022.2019.1697816) (abstract)
Transferability of interatomic potentials with insights into the structure-property relationship of SiO2-CaO-MgO-Al2O3 melts, KJ Li and HT Li and CH Jiang and JL Zhang and ZJ Liu and S Ren, MOLECULAR SIMULATION, 46, 289-299 (2020). (DOI: 10.1080/08927022.2019.1698739) (abstract)
Ewald summation for ion-dipole mixture under the dielectric confinement, JX Yuan, MOLECULAR SIMULATION, 46, I-VI (2020). (DOI: 10.1080/08927022.2019.1698740) (abstract)
Buckling analysis of boron nitride nanotube with and without defect using molecular dynamic simulation, H Zeighampour and YT Beni, MOLECULAR SIMULATION, 46, 279-288 (2020). (DOI: 10.1080/08927022.2019.1697817) (abstract)
Hexa <-> tetra silicene crystal-crystal phase transition, VV Hoang and NH Giang and V Bubanja, PHILOSOPHICAL MAGAZINE, 100, 551-570 (2020). (DOI: 10.1080/14786435.2019.1696483) (abstract)
Forging of Hierarchical Multiscale Capabilities for Simulation of Energetic Materials, BC Barnes and KW Leiter and JP Larentzos and JK Brennan, PROPELLANTS EXPLOSIVES PYROTECHNICS, 45, 177-195 (2020). (DOI: 10.1002/prep.201900187) (abstract)
The effect of many-body potential type and parameterisation on the accuracy of predicting mechanical properties of aluminium using molecular dynamics, S Subedi and LS Morrissey and SM Handrigan and S Nakhla, MOLECULAR SIMULATION, 46, 271-278 (2020). (DOI: 10.1080/08927022.2019.1697439) (abstract)
Pore sealing mechanism in OSG low-k films under ion bombardment, EN Voronina and AA Sycheva and DV Lopaev and TV Rakhimova and AT Rakhimov and OV Proshina and DG Voloshin and SM Zyryanov and AI Zotovich and YA Mankelevich, PLASMA PROCESSES AND POLYMERS, 17, e1900165 (2020). (DOI: 10.1002/ppap.201900165) (abstract)
A comparison of dynamic properties of a core-softened system of particles across glass transition, melting and random tiling formation, YD Fomin, PHYSICS AND CHEMISTRY OF LIQUIDS, 58, 290-301 (2020). (DOI: 10.1080/00319104.2019.1698043) (abstract)
Effect of hydrogen functionalization on interfacial behavior of defective-graphene/polymer nanocomposites, R Sun and LL Li and HN Zhang and J Yang, POLYMER COMPOSITES, 41, 1291-1298 (2020). (DOI: 10.1002/pc.25454) (abstract)
Effect of H bonds on thermal behavior and cohesion in polylactic acid nanocomposites and nitrogen-doped carbon nanotubes, I Montes-Zavala and EO Castrejon-Gonzalez and G Sanchez-Balderas and E Perez and JA Gonzalez-Calderon, JOURNAL OF MATERIALS SCIENCE, 55, 3354-3368 (2020). (DOI: 10.1007/s10853-019-04245-6) (abstract)
Role of axial twin boundaries on deformation mechanisms in Cu nanopillars, P Rohith and G Sainath and S Goyal and A Nagesha and VS Srinivasan, PHILOSOPHICAL MAGAZINE, 100, 529-550 (2020). (DOI: 10.1080/14786435.2019.1695163) (abstract)
Compatibilization of clays and hydrophobic polymers: the case of montmorillonite and polyetheretherketone, K Zandsalimi and B Akbari and F Mehrnejad and R Bagheri, POLYMER BULLETIN, 77, 5505-5527 (2020). (DOI: 10.1007/s00289-019-03036-y) (abstract)
Out-of-Plane Polarization in Bent Graphene-Like Zinc Oxide and Nanogenerator Applications, D Tan and M Willatzen and ZL Wang, ADVANCED FUNCTIONAL MATERIALS, 30, 1907885 (2020). (DOI: 10.1002/adfm.201907885) (abstract)
Wetting of single crystalline and amorphous silicon surfaces: effective range of intermolecular forces for wetting, HG Ozcelik and AC Ozdemir and B Kim and M Barisik, MOLECULAR SIMULATION, 46, 224-234 (2020). (DOI: 10.1080/08927022.2019.1690145) (abstract)
Extended MARTINI water model for heat transfer studies, S Yesudasan, MOLECULAR PHYSICS, 118, UNSP e1692151 (2020). (DOI: 10.1080/00268976.2019.1692151) (abstract)
Computational Investigation of the Adsorption of Polyalkylene Glycols on Copper Surfaces for Copper Electrodeposition, R Schmidt and JM Knaup and HF von Horsten, ADVANCED THEORY AND SIMULATIONS, 3, 1900160 (2020). (DOI: 10.1002/adts.201900160) (abstract)
Machine learning and artificial neural network accelerated computational discoveries in materials science, Y Hong and B Hou and HL Jiang and JC Zhang, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 10, e1450 (2020). (DOI: 10.1002/wcms.1450) (abstract)
PyRETIS 2: An improbability drive for rare events, E Riccardi and A Lervik and S Roet and O Aaroen and TS van Erp, JOURNAL OF COMPUTATIONAL CHEMISTRY, 41, 370-377 (2020). (DOI: 10.1002/jcc.26112) (abstract)
Creep lifetime prediction of virgin and service-exposed Super304H austenitic stainless steel boiler tubes based on hierarchical multiscale analysis and creep cavitation model, L Pham and VP Nguyen and TM Jeong and KB Yoon and LM Xu and K Shin and ST Choi, MATERIALS AT HIGH TEMPERATURES, 37, 16-31 (2020). (DOI: 10.1080/09603409.2019.1691316) (abstract)
Glass Transition and Crystallization in Hexagonal Boron Nitride: Crucial Role of Orientational Order, R Ravinder and P Garg and NMA Krishnan, ADVANCED THEORY AND SIMULATIONS, 3, 1900174 (2020). (DOI: 10.1002/adts.201900174) (abstract)
Hydrodynamic and thermal flow in nanochannel to study effects of roughness by estimation the atoms positions via MD method, HW Wu and P Torkian and A Zarei and I Moradi and A Karimipour and M Afrand, INTERNATIONAL JOURNAL OF NUMERICAL METHODS FOR HEAT & FLUID FLOW, 30, 452-467 (2020). (DOI: 10.1108/HFF-09-2019-0711) (abstract)
Modeling of Intrinsic Electron and Hole Trapping in Crystalline and Amorphous ZnO, D Mora-Fonz and AL Shluger, ADVANCED ELECTRONIC MATERIALS, 6, 1900760 (2020). (DOI: 10.1002/aelm.201900760) (abstract)
Stress Localization Resulting from Grain Boundary Dislocation Interactions in Relaxed and Defective Grain Boundaries, B Kuhr and D Farkas and IM Robertson and D Johnson and G Was, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 51, 667-683 (2020). (DOI: 10.1007/s11661-019-05534-0) (abstract)
Surface Patterns of a Tetrahedral Polyelectrolyte Brush Induced by Grafting Density and Charge Fraction, HG Tan and G Xia and LX Liu and XH Niu and QH Hao, CHINESE JOURNAL OF POLYMER SCIENCE, 38, 394-402 (2020). (DOI: 10.1007/s10118-020-2351-8) (abstract)
On using the anisotropy in the thermal resistance of solid-fluid interfaces to more effectively cool nano-electronics, XY Wang and D Venerus and IK Puri and S Murad, MOLECULAR SIMULATION, 46, 162-167 (2020). (DOI: 10.1080/08927022.2019.1684488) (abstract)
Dislocations in Grain Boundary Regions: The Origin of Heterogeneous Microstrains in Nanocrystalline Materials, ZB Zhang and E Odor and D Farkas and B Joni and G Ribarik and G Tichy and SH Nandam and J Ivanisenko and M Preuss and T Ungar, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 51, 513-530 (2020). (DOI: 10.1007/s11661-019-05492-7) (abstract)
Thermal Conductivity Reduction in a Nanophononic Metamaterial versus a Nanophononic Crystal: A Review and Comparative Analysis, MI Hussein and CN Tsai and H Honarvar, ADVANCED FUNCTIONAL MATERIALS, 30, 1906718 (2020). (DOI: 10.1002/adfm.201906718) (abstract)
MDMS: Software Facilitating Performing Molecular Dynamics Simulations, S Zaczek, JOURNAL OF COMPUTATIONAL CHEMISTRY, 41, 266-271 (2020). (DOI: 10.1002/jcc.26090) (abstract)
Reversible Electronic Solid-Gel Switching of a Conjugated Polymer, J Gladisch and E Stavrinidou and S Ghosh and A Giovannitti and M Moser and I Zozoulenko and I McCulloch and M Berggren, ADVANCED SCIENCE, 7, 1901144 (2020). (DOI: 10.1002/advs.201901144) (abstract)
A review on the mechanical and thermal properties of graphene and graphene-based polymer nanocomposites: understanding of modelling and MD simulation, A Kumar and K Sharma and AR Dixit, MOLECULAR SIMULATION, 46, 136-154 (2020). (DOI: 10.1080/08927022.2019.1680844) (abstract)
A molecular dynamics study of crosslinked epoxy networks: construction of atomistic models, YG Sun and YF Guo and H Yang, MOLECULAR SIMULATION, 46, 121-127 (2020). (DOI: 10.1080/08927022.2019.1679364) (abstract)
Local conformational dynamics regulating transport properties of a Cl-/H+ antiporter, Z Wang and JMJ Swanson and GA Voth, JOURNAL OF COMPUTATIONAL CHEMISTRY, 41, 513-519 (2020). (DOI: 10.1002/jcc.26093) (abstract)
Influence of micro grooves of diamond tool on silicon cutting: a molecular dynamic study, CL Liu and JG Zhang and JJ Zhang and X Chen and WB He and JF Xiao and JF Xu, MOLECULAR SIMULATION, 46, 92-101 (2020). (DOI: 10.1080/08927022.2019.1675884) (abstract)
Toward High Fidelity Materials Property Prediction from Multiscale Modeling and Simulation, M Vassaux and RC Sinclair and RA Richardson and JL Suter and PV Coveney, ADVANCED THEORY AND SIMULATIONS, 3, 1900122 (2020). (DOI: 10.1002/adts.201900122) (abstract)
Orientation Relationships of Pure Tin on Single Crystal Germanium Substrates, TC Reeve and ST Reeve and CA Handwerker, JOURNAL OF ELECTRONIC MATERIALS, 49, 140-151 (2020). (DOI: 10.1007/s11664-019-07640-6) (abstract)
Molecular simulation of equal density temperature in CCS under geological sequestration conditions, L Yuan and Y Zhang and JF Zhao and YC Song and Y Chi, GREENHOUSE GASES-SCIENCE AND TECHNOLOGY, 10, 90-102 (2020). (DOI: 10.1002/ghg.1929) (abstract)
Toughening of Li2O-2SiO(2) glass-ceramics induced by intriguing deformation behavior of lithium disilicate nanocrystal, B Deng and J Luo and JT Harris and CM Smith and ME McKenzie, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 965-972 (2020). (DOI: 10.1111/jace.16794) (abstract)
Directed transport of liquid droplets on vibrating substrates with asymmetric corrugations and patterned wettability: a dissipative particle dynamics study, XR Geng and XP Yu and LY Bao and NV Priezjev and Y Lu, MOLECULAR SIMULATION, 46, 33-40 (2020). (DOI: 10.1080/08927022.2019.1667498) (abstract)
Can Nanoplastics Alter Cell Membranes?, O Holloczki and S Gehrke, CHEMPHYSCHEM, 21, 9-12 (2020). (DOI: 10.1002/cphc.201900481) (abstract)
Complete set of stochastic Verlet-type thermostats for correct Langevin simulations, N Gronbech-Jensen, MOLECULAR PHYSICS, 118 (2020). (DOI: 10.1080/00268976.2019.1662506) (abstract)
Nanolayered attributes of calcium-silicate-hydrate gels, S Masoumi and D Ebrahimi and H Valipour and MJA Qomi, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 541-557 (2020). (DOI: 10.1111/jace.16750) (abstract)
Classical molecular dynamics on graphics processing unit architectures, A Jasz and A Rak and I Ladjanszki and G Cserey, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 10, e1444 (2020). (DOI: 10.1002/wcms.1444) (abstract)
Molecular dynamics simulation of diffusion coefficients between different types of rejuvenator and aged asphalt binder, W Sun and H Wang, INTERNATIONAL JOURNAL OF PAVEMENT ENGINEERING, 21, 966-976 (2020). (DOI: 10.1080/10298436.2019.1650927) (abstract)
Comparison of modern Langevin integrators for simulations of coarse- grained polymer melts, J Finkelstein and G Fiorin and B Seibold, MOLECULAR PHYSICS, 118 (2020). (DOI: 10.1080/00268976.2019.1649493) (abstract)
Element-specific displacements in defect-enriched TiO2: Indication of a flash sintering mechanism, M Jongmanns and DE Wolf, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 589-596 (2020). (DOI: 10.1111/jace.16696) (abstract)
Molecular level separation of crude oil/water emulsion on carbon nanotube surface induced by weak interaction: a molecular dynamic simulation study, J Liu and XC Li and J Liu and XF Liao and FY Liu and SL Ren, JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY, 41, 1991-2001 (2020). (DOI: 10.1080/01932691.2019.1645026) (abstract)
Application health monitoring for extreme-scale resiliency using cooperative fault management, PK Agarwal and T Naughton and BH Park and DE Bernholdt and JJ Hursey and A Geist, CONCURRENCY AND COMPUTATION- PRACTICE & EXPERIENCE, 32, e5449 (2020). (DOI: 10.1002/cpe.5449) (abstract)
CHARMM-GUI DEER facilitator for spin-pair distance distribution calculations and preparation of restrained-ensemble molecular dynamics simulations, YF Qi and J Lee and X Cheng and R Shen and SM Islam and B Roux and W Im, JOURNAL OF COMPUTATIONAL CHEMISTRY, 41, 415-420 (2020). (DOI: 10.1002/jcc.26032) (abstract)
Shear viscosity of pseudo hard-spheres, F Pousaneh and AS de Wijn, MOLECULAR PHYSICS, 118 (2020). (DOI: 10.1080/00268976.2019.1622050) (abstract)
Linear viscoelasticity of a two-dimensional glass-former by stress- fluctuation formalism, D Li and O Greffier and H Xu, MOLECULAR PHYSICS, 118, UNSP e1597988 (2020). (DOI: 10.1080/00268976.2019.1597988) (abstract)
Modified embedded-atom method potential for cadmium, MO Zacate, HYPERFINE INTERACTIONS, 240, 100 (2019). (DOI: 10.1007/s10751-019-1640-5) (abstract)
Influence of Network Chain Structure on Mechanics of Glassy Polymer Networks, TW Sirk, MACROMOLECULAR SYMPOSIA, 385, 1800224 (2019). (DOI: 10.1002/masy.201800224) (abstract)
Computational Design of Superhelices by Local Change of the Intrinsic Curvature, PES Silva and MH Godinho and FV de Abreu, COMPUTATIONAL SCIENCE - ICCS 2019, PT I, 11536, 483-491 (2019). (DOI: 10.1007/978-3-030-22734-0_35) (abstract)
Machine Learning for Performance Enhancement of Molecular Dynamics Simulations, JCS Kadupitiya and GC Fox and V Jadhao, COMPUTATIONAL SCIENCE - ICCS 2019, PT II, 11537, 116-130 (2019). (DOI: 10.1007/978-3-030-22741-8_9) (abstract)
A Framework for Visualizing the Dynamic Events of Carbon Nanocomposites using Virtual and Augmented Reality Tools, R Iqbal and T Kuttenkuler and C Brewer and R Sakidja, PROCEEDINGS OF THE 16TH INTERNATIONAL JOINT CONFERENCE ON E-BUSINESS AND TELECOMMUNICATIONS, VOL 1: DCNET, ICE-B, OPTICS, SIGMAP AND WINSYS (ICETE), 331-336 (2019). (DOI: 10.5220/0007933903310336) (abstract)
NUMERICAL INVESTIGATION OF SCREW DESIGN INFLUENCE ON SCREW FEEDING IN A ROLLER COMPACTOR, KS Awasthi and SR Gopireddy and R Scherliess and NA Urbanetz, VI INTERNATIONAL CONFERENCE ON PARTICLE-BASED METHODS (PARTICLES 2019): FUNDAMENTALS AND APPLICATIONS, 444-455 (2019). (abstract)
Atomistic submodel implementation and application within microstructure analysis by molecular dynamics, I Trapic and R Pezer and J Soric, VI INTERNATIONAL CONFERENCE ON PARTICLE-BASED METHODS (PARTICLES 2019): FUNDAMENTALS AND APPLICATIONS, 230-237 (2019). (abstract)
STRESS DISTRIBUTION IN TRIMODAL SAMPLES, DY Liu and C O'Sullivan and A Carraro, VI INTERNATIONAL CONFERENCE ON PARTICLE-BASED METHODS (PARTICLES 2019): FUNDAMENTALS AND APPLICATIONS, 58-67 (2019). (abstract)
Mechanical Properties of Amorphous Silicon Nanoparticles, D Kilymis and C Gerard and L Pizzagalli, TMS 2019 148TH ANNUAL MEETING & EXHIBITION SUPPLEMENTAL PROCEEDINGS, 1347-1354 (2019). (DOI: 10.1007/978-3-030-05861-6_128) (abstract)
Molecular Dynamics Simulations on the Mechanical Behavior of AlCoCrCu0.5FeNi High-Entropy Alloy Nanopillars, W Li and J Tang and QY Wang and HD Fan, TMS 2019 148TH ANNUAL MEETING & EXHIBITION SUPPLEMENTAL PROCEEDINGS, 1271-1280 (2019). (DOI: 10.1007/978-3-030-05861-6_121) (abstract)
The Upcoming Storm: The Implications of Increasing Core Count on Scalable System Software, MGF Dosanjh and RE Grant and N Hjelm and S Levy and W Schonbein, FUTURE TRENDS OF HPC IN A DISRUPTIVE SCENARIO, 34, 163-182 (2019). (DOI: 10.3233/APC190012) (abstract)
The emergence of a heterostructure of the intermetallic phases in the process of SH-synthesis simulation in a nonstoichiometric nanoscale layered Ti-Al system, VI Jordan and IA Shmakov, INTERNATIONAL CONFERENCE: INFORMATION TECHNOLOGIES IN BUSINESS AND INDUSTRY, 1333, 022005 (2019). (DOI: 10.1088/1742-6596/1333/2/022005) (abstract)
Molecular Dynamics Simulations of Self-Assembled Polyethylene-Hexagonal Boron Nitride Composite and Its Thermal Conductivity, OS Lee and M Ali and A Mabrouk and A Abdala, PROCEEDINGS OF 2019 7TH INTERNATIONAL RENEWABLE AND SUSTAINABLE ENERGY CONFERENCE (IRSEC), 609-613 (2019). (abstract)
Molecular dynamics simulation of platinum film growth based on thermal evaporation method, R Marimpul and T Winata and FA Noor and I Syuhada and A Rosikhin, 3RD MATERIALS RESEARCH SOCIETY OF INDONESIA MEETING (MRS-ID 2018), 622, 012015 (2019). (DOI: 10.1088/1757-899X/622/1/012015) (abstract)
Semi-grand canonical Monte Carlo simulation for derivation of thermodynamic properties of binary alloy, K Ueno and Y Shibuta, JOINT 5TH INTERNATIONAL CONFERENCE ON ADVANCES IN SOLIDIFICATION PROCESSES (ICASP-5) & 5TH INTERNATIONAL SYMPOSIUM ON CUTTING EDGE OF COMPUTER SIMULATION OF SOLIDIFICATION, CASTING AND REFINING (CSSCR-5), 529, 012037 (2019). (DOI: 10.1088/1757-899X/529/1/012037) (abstract)
Atomistic simulation of crack propagation along gamma-TiAl lamellar interface, W Li and H Nan and XW Qian and YJ Yin and Q Xu and X Shen and W Yu and X Feng and LP Zhu and JX Zhou, JOINT 5TH INTERNATIONAL CONFERENCE ON ADVANCES IN SOLIDIFICATION PROCESSES (ICASP-5) & 5TH INTERNATIONAL SYMPOSIUM ON CUTTING EDGE OF COMPUTER SIMULATION OF SOLIDIFICATION, CASTING AND REFINING (CSSCR-5), 529, 012042 (2019). (DOI: 10.1088/1757-899X/529/1/012042) (abstract)
Molecular dynamics simulation of heterogeneous nucleation via grain refiner inoculated in aluminium melt, T Fujinaga and Y Shibuta, JOINT 5TH INTERNATIONAL CONFERENCE ON ADVANCES IN SOLIDIFICATION PROCESSES (ICASP-5) & 5TH INTERNATIONAL SYMPOSIUM ON CUTTING EDGE OF COMPUTER SIMULATION OF SOLIDIFICATION, CASTING AND REFINING (CSSCR-5), 529, 012047 (2019). (DOI: 10.1088/1757-899X/529/1/012047) (abstract)
Reproducibility of a heterophase structure emergence effect when changing the ignition temperature of SHS in a layered nanosized nonstoichiometric Ti-Al system, VI Jordan and IA Shmakov, 14TH INTERNATIONAL CONFERENCE ON FILMS AND COATINGS, 1281, 012030 (2019). (DOI: 10.1088/1742-6596/1281/1/012030) (abstract)
COMPUTER SIMULATION OF THE APPLICATION OF THE TWO-LAYER SILICENE ON COPPER SUBSTRATE IN THE ELECTROCHEMICAL DEVICES, AY Galashev and OR Rakhmanova and KA Ivanichkina and AS Vorob'ev and YP Zaikov, OPTIMIZATION OF THE COMPOSITION, STRUCTURE AND PROPERTIES OF METALS, OXIDES, COMPOSITES, NANO AND AMORPHOUS MATERIALS, 141-149 (2019). (abstract)
Temperature Effect on Dislocation Slip Mechanism of Nanotwinned Mg with Void Defect at the Twin Boundary, KX Huang and JP Yao and QY Hu and LT Shao and Z Sun, 5TH ANNUAL INTERNATIONAL CONFERENCE ON MATERIAL ENGINEERING AND APPLICATION (ICMEA 2018), 484, 012018 (2019). (DOI: 10.1088/1757-899X/484/1/012018) (abstract)
Dynamics of dislocation loops in radiation-damaged Fe-10Cr crystallites, KP Zolnikov and AV Korchuganov and DS Kryzhevich, XXXIII INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER, 1147, 012084 (2019). (DOI: 10.1088/1742-6596/1147/1/012084) (abstract)
Electrical resistivity of liquid expanded metals by Ziman approach, KP Migdal and YV Petrov and VV Zhakhovsky and NA Inogamov, XXXIII INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER, 1147, 012005 (2019). (DOI: 10.1088/1742-6596/1147/1/012005) (abstract)
Peculiarities of grain boundary migration in vanadium crystal under shear loading, DS Kryzhevich and KP Zolnikov and AV Korchuganov, XXXIII INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER, 1147, 012032 (2019). (DOI: 10.1088/1742-6596/1147/1/012032) (abstract)
Atomic-scale mechanisms of single crystal plasticity in CoCrFeMnNi high-entropy alloys, AV Korchuganov, XXXIII INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER, 1147, 012013 (2019). (DOI: 10.1088/1742-6596/1147/1/012013) (abstract)
Features of structural rearrangements at onset of plasticity in bcc iron with free surfaces of different orientation, AV Korchuganov and DS Kryzhevich and KP Zolnikov, XXXIII INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER, 1147, 012031 (2019). (DOI: 10.1088/1742-6596/1147/1/012031) (abstract)
The glass transition criteria for aluminum-copper melt, EM Kirova and VV Pisarev, XXXIII INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER, 1147, 012014 (2019). (DOI: 10.1088/1742-6596/1147/1/012014) (abstract)
Obtaining the state of matter inside graphene nanobubble from its shape, ES Iakovlev and PA Zhilyaev and IS Akhatov, XXXIII INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER, 1147, 012006 (2019). (DOI: 10.1088/1742-6596/1147/1/012006) (abstract)
Liquid carbon quenching on a cold diamond layer: Multiparticle molecular dynamics simulation, VS Dozhdikov and AY Basharin and PR Levashov, XXXIII INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER, 1147, 012008 (2019). (DOI: 10.1088/1742-6596/1147/1/012008) (abstract)
Evaluating Tradeoffs Between MPI Message Matching Offload Hardware Capacity and Performance, S Levy and KB Ferreira, EUROMPI'19: PROCEEDINGS OF THE 26TH EUROPEAN MPI USERS' GROUP MEETING (2019). (DOI: 10.1145/3343211.3343223) (abstract)
Heat Transfer in BNNT-Polymer Nanocomposites from Non-equilibrium Molecular Dynamics, YY Ren and Y Wu and Z Zong and X Yang and B Xiao and K Wu, 2019 IEEE CONFERENCE ON ELECTRICAL INSULATION AND DIELECTRIC PHENOMENA (CEIDP), 757-760 (2019). (abstract)
ParaOpt: Automated Application Parameterization and Optimization for the Cloud, CF Wu and T Summer and ZZ Li and A Woodard and R Chard and M Baughman and Y Babuji and K Chard and J Pittt and I Foster, 11TH IEEE INTERNATIONAL CONFERENCE ON CLOUD COMPUTING TECHNOLOGY AND SCIENCE (CLOUDCOM 2019), 255-262 (2019). (DOI: 10.1109/CloudCom.2019.00045) (abstract)
Molecular Dynamics Simulation of Stress in AlN Thin Films on Sapphire Substrate, LB Zhang and L Li and YF Wu and YL Suo and ZY Gan, ICEPT2019: THE 2019 20TH INTERNATIONAL CONFERENCE ON ELECTRONIC PACKAGING TECHNOLOGY (2019). (DOI: 10.1109/ICEPT47577.2019.245332) (abstract)
Investigation on the Interface Thermal Resistance of Copper-Titanium, YX Xu and FL Zhu and MC Wang and ZL Lu and JX Hu and PJ Zeng, ICEPT2019: THE 2019 20TH INTERNATIONAL CONFERENCE ON ELECTRONIC PACKAGING TECHNOLOGY (2019). (DOI: 10.1109/ICEPT47577.2019.245729) (abstract)
Study of interfacial tensile and shear strength for Cu/Ta interface by molecular dynamic simulation, P Chen and ZW Zhang and F Qin, ICEPT2019: THE 2019 20TH INTERNATIONAL CONFERENCE ON ELECTRONIC PACKAGING TECHNOLOGY (2019). (DOI: 10.1109/ICEPT47577.2019.245224) (abstract)
An Approach for Indirectly Adopting a Performance Portability Layer in Large Legacy Codes, JK Holmen and B Peterson and M Berzins, PROCEEDINGS OF P3HPC 2019: 2019 IEEE/ACM INTERNATIONAL WORKSHOP ON PERFORMANCE, PORTABILITY AND PRODUCTIVITY IN HPC (P3HPC), 36-49 (2019). (DOI: 10.1109/P3HPC49587.2019.00009) (abstract)
Size dependencies on melting of Gold nanoparticle: A Molecular Dynamics study, R Fandiran and E Handoko and I Sugihartono, 4TH ANNUAL APPLIED SCIENCE AND ENGINEERING CONFERENCE, 2019, 1402, 066002 (2019). (DOI: 10.1088/1742-6596/1402/6/066002) (abstract)
Melting of gold nanoparticle: study on structural evolution, R Fahdiran and E Handoko and I Sugihartono and S Sunaryo and E Budi and AB Susila and S Budi, 4TH ANNUAL APPLIED SCIENCE AND ENGINEERING CONFERENCE, 2019, 1402, 066009 (2019). (DOI: 10.1088/1742-6596/1402/6/066009) (abstract)
Fully Integrated FPGA Molecular Dynamics Simulations, C Yang and T Geng and TQ Wang and R Patel and QQ Xiong and A Sanaullah and CS Wu and JY Sheng and C Lin and V Sachdeva and W Sherman and MC Herbordt, PROCEEDINGS OF SC19: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (2019). (DOI: 10.1145/3295500.3356179) (abstract)
INCA: In-Network Compute Assistance, W Schonbein and RE Grant and MGF Dosanjh and D Arnold, PROCEEDINGS OF SC19: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (2019). (DOI: 10.1145/3295500.3356153) (abstract)
End-to-end I/O Portfolio for the Summit Supercomputing Ecosystem, S Oral and SS Vazhkudai and FY Wang and C Zimmer and C Brumgard and J Hanley and G Markomanolis and R Miller and D Leverman and S Atchley and VV Larrea, PROCEEDINGS OF SC19: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (2019). (DOI: 10.1145/3295500.3356157) (abstract)
From Facility to Application Sensor Data: Modular, Continuous and Holistic Monitoring with DCDB, A Netti and M Muller and A Auweter and C Guillen and M Ott and D Tafani and M Schulz, PROCEEDINGS OF SC19: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (2019). (DOI: 10.1145/3295500.3356191) (abstract)
Network-Accelerated Non-Contiguous Memory Transfers, S Di Girolamo and K Taranov and A Kurth and M Schaffner and T Schneider and J Beranek and M Besta and L Benini and D Roweth and T Hoefler, PROCEEDINGS OF SC19: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (2019). (DOI: 10.1145/3295500.3356189) (abstract)
Mitigating Network Noise on Dragonfly Networks through Application- Aware Routing, D De Sensi and S Di Girolamo and T Hoefler, PROCEEDINGS OF SC19: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (2019). (DOI: 10.1145/3295500.3356196) (abstract)
Overlapping Communications with Other Communications and its Application to Distributed Dense Matrix Computations, H Huang and E Chow, 2019 IEEE 33RD INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM (IPDPS 2019), 501-510 (2019). (DOI: 10.1109/IPDPS.2019.00060) (abstract)
The Effect of the Orientation of Second-Order Pyramidal < c plus a > Dislocations on Plastic Flow in Magnesium, K Srivastava and JA El- Awady, MAGNESIUM TECHNOLOGY 2019, 305-310 (2019). (DOI: 10.1007/978-3-030-05789-3_45) (abstract)
Hardening Effects of Precipitates with Different Shapes on the Twinning in Magnesium Alloys, HD Fan and JA El-Awady, MAGNESIUM TECHNOLOGY 2019, 257-261 (2019). (DOI: 10.1007/978-3-030-05789-3_38) (abstract)
Effect of Solute Atoms on the Twinning Deformation in Magnesium Alloys, J Tang and WT Jiang and XB Tian and HD Fan, MAGNESIUM TECHNOLOGY 2019, 227-230 (2019). (DOI: 10.1007/978-3-030-05789-3_34) (abstract)
Understanding Chromatin Structure: Efficient Computational Implementation of Polymer Physics Models, S Bianco and C Annunziatella and A Esposito and L Fiorillo and M Conte and R Campanile and AM Chiariello, EURO-PAR 2018: PARALLEL PROCESSING WORKSHOPS, 11339, 680-691 (2019). (DOI: 10.1007/978-3-030-10549-5_53) (abstract)
Molecular Dynamic Modeling of Long-Range Effect in Metals Exposed to Nanoclusters, B Batgerel and I Puzynin and T Puzynina and I Hristov and R Hristova and Z Tukhliev and Z Sharipov, NUMERICAL METHODS AND APPLICATIONS, NMA 2018, 11189, 318-325 (2019). (DOI: 10.1007/978-3-030-10692-8_35) (abstract)
Teaching on Demand: an HPC Experience, R Carratala-Saez and S Iserte and S Catalan, PROCEEDINGS OF 2019 ACM/IEEE WORKSHOP ON EDUCATION FOR HIGH PERFORMANCE COMPUTING ( EDUHPC 2019), 32-41 (2019). (DOI: 10.1109/EduHPC49559.2019.00010) (abstract)
Variation of Molecular Mean Free Path in Confined Geometries, JF Xie and L Gibelli and MK Borg and O Henrich and DA Lockerby and JM Reese, 31ST INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS (RGD31), 2132, 090009 (2019). (DOI: 10.1063/1.5119594) (abstract)
Single Particle Trajectory Analysis for the Evaluation of Surface Accommodation Coefficients, SA Peddakotla and KK Kammara and R Kumar, 31ST INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS (RGD31), 2132, 170002 (2019). (DOI: 10.1063/1.5119655) (abstract)
Molecular Dynamics Study of Thermochemical Behaviour of Nickel-coated Aluminium Nanoparticles, N Nayak and KK Kammara and VK Arghode and R Kumar, 31ST INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS (RGD31), 2132, 090008 (2019). (DOI: 10.1063/1.5119593) (abstract)
Co-axially Rotating Carbon Nanotubes: A Novel Mechanism for Nanoscale Pumping of Fluids, S Mistry and KK Kammara and R Kumar, 31ST INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS (RGD31), 2132, 160001 (2019). (DOI: 10.1063/1.5119648) (abstract)
Study Of Ionic Liquid Mixture Droplet Evolution In An External Electric Field Using Molecular Dynamics, NA Mehta and DA Levin, 31ST INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS (RGD31), 2132, 050001 (2019). (DOI: 10.1063/1.5119535) (abstract)
Features of Defect Nucleation in Nanosized Crystals with BCC Lattice, K Zolnikov and D Kryzhevich and A Korchuganov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019, 2167, 020408 (2019). (DOI: 10.1063/1.5132275) (abstract)
Hardening of 0001-Magnesium Nanocrystals: Molecular Dynamics Simulation, AM Vlasova, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019, 2167, 020385 (2019). (DOI: 10.1063/1.5132252) (abstract)
Concept of Hierarchical Biodegradable Anticancer Nanoagent Based on Layered Hydroxide, AA Tsukanov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019, 2167, 020370 (2019). (DOI: 10.1063/1.5132237) (abstract)
Molecular Dynamics of Water and Ions Filtration Through Rectangular Nanopores in Boron Nitride Nanosheets, AA Tsukanov and EV Shilko, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019, 2167, 020372 (2019). (DOI: 10.1063/1.5132239) (abstract)
Steered Molecular Dynamics of Serotonin Adsorption by AlOOH and Fe(OH)(2) Nanosheets, AA Tsukanov and EV Mamonova and LO Gavrilova and MA Sadovoy, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019, 2167, 020371 (2019). (DOI: 10.1063/1.5132238) (abstract)
Investigation of Acoustic Emission Produced during Processing by Sliding Indenter: Molecular Dynamics Study, AY Nikonov and AM Zharmukhambetova, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019, 2167, 020246 (2019). (DOI: 10.1063/1.5132113) (abstract)
The Influence of Polishing Parameters on Acoustic Emission: Molecular Dynamics Study, AY Nikonov and AM Zharmukhambetova, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019, 2167, 020249 (2019). (DOI: 10.1063/1.5132116) (abstract)
Construction of Response Functions of Cu, Fe and C Mesoparticles in MCA Method Based on Molecular Dynamics Calculations, AY Nikonov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019, 2167, 020244 (2019). (DOI: 10.1063/1.5132111) (abstract)
Numerical Study of the Effect of Configurational Ordering in Ti-Al-N Atomic Cells on the Mechanical Properties of Resulting Coating, AY Nikonov and AR Shugurov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019, 2167, 020245 (2019). (DOI: 10.1063/1.5132112) (abstract)
Molecular Dynamic Investigation of Acoustic Emission During Mechanical Treatment, AY Nikonov and AM Zharmukhambetova, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019, 2167, 020247 (2019). (DOI: 10.1063/1.5132114) (abstract)
Molecular Dynamics Simulation of Polycrystalline Metal Surface Treatment, AY Nikonov and AM Zharmukhambetova, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019, 2167, 020248 (2019). (DOI: 10.1063/1.5132115) (abstract)
Atomic Mechanisms of Plasticity Nucleation and Development in Nanocrystalline Ni, DS Kryzhevich and AV Korchuganov and KP Zolnikov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019, 2167, 020187 (2019). (DOI: 10.1063/1.5132054) (abstract)
MD Study of Scratching-Induced Deformation in Nanosized Polycrystalline Titanium with Coherent and Incoherent Twins Boundaries, AI Dmitriev and AY Nikonov and AR Shugurov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019, 2167, 020071 (2019). (DOI: 10.1063/1.5131938) (abstract)
Statistical Distribution of Pores in Solid and Molten Metals at Dynamic Tensile Fracture, PN Mayer and AE Mayer, PROCEEDINGS OF THE SECOND INTERNATIONAL CONFERENCE ON THEORETICAL, APPLIED AND EXPERIMENTAL MECHANICS, 8, 119-125 (2019). (DOI: 10.1007/978-3-030-21894-2_24) (abstract)
Molecular Dynamics Investigation of Dislocation Slip in Pure Metals and Alloys, AE Mayer and VS Krasnikov, PROCEEDINGS OF THE SECOND INTERNATIONAL CONFERENCE ON THEORETICAL, APPLIED AND EXPERIMENTAL MECHANICS, 8, 59-64 (2019). (DOI: 10.1007/978-3-030-21894-2_12) (abstract)
Limit of Ultra-high Strain Rates in Plastic Response of Metals, A Mayer and V Krasnikov and V Pogorelko, PROCEEDINGS OF THE FIRST INTERNATIONAL CONFERENCE ON THEORETICAL, APPLIED AND EXPERIMENTAL MECHANICS, 5, 273-278 (2019). (DOI: 10.1007/978-3-319-91989-8_60) (abstract)
Evolution of Size Distribution of Pores in Metal Melts at Tension with High Strain Rates, P Mayer and A Mayer, PROCEEDINGS OF THE FIRST INTERNATIONAL CONFERENCE ON THEORETICAL, APPLIED AND EXPERIMENTAL MECHANICS, 5, 211-214 (2019). (DOI: 10.1007/978-3-319-91989-8_46) (abstract)
Effect of Temperature on Thermal Conductivity of Silicon Germanium Square Nanowire using Nonequilibrium Molecular Dynamics Simulation, PP Jadhav and TD Dongale and RS Vhatkar, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS (ICAM 2019), 2162, 020038 (2019). (DOI: 10.1063/1.5130248) (abstract)
Multiscale study of the effects of the flemion polymer as PSS:PEDOT additive, M Huang, ORGANIC AND HYBRID LIGHT EMITTING MATERIALS AND DEVICES XXIII, 11093, UNSP 110930P (2019). (DOI: 10.1117/12.2529991) (abstract)
TEMPERATURE-DEPENDENT WETTABILITY OF WATER ON A NICKEL SURFACE AT PRESSURIZED CONDITION: A MOLECULAR DYNAMICS STUDY, DL Zeng and B Feng and JW Song and LW Fan, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2019, UNSP V001T12A001 (2019). (abstract)
STUDY OF POOL BOILING HEAT TRANSFER ON CONCAVE NANOSTRUCTURED SURFACE WITH MOLECULAR DYNAMICS SIMULATION, RK Liu and ZY Liu and HY Wu, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2019, UNSP V001T13A008 (2019). (abstract)
MOLECULAR DYNAMICS SIMULATION ON THE FRICTION PROPERTIES OF COUETTE FLOW WITH SUPERHYDROPHOBIC ROUGH SURFACES UNDER DIFFERENT LOAD, CZ Hu and DW Tang and JZ Lv and ML Bai and XL Zhang, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2019, V001T12A002 (2019). (abstract)
MOLECULAR DYNAMICS SIMULATION OF NANOPARTICLE INFILTRATION DURING BINDER JET PRINTING ADDITIVE MANUFACTURING PROCESS: A PRELIMINARY STUDY, S James and C Navarro, PROCEEDINGS OF THE ASME 14TH INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE, 2019, VOL 1, V001T01A010 (2019). (abstract)
Nonlocal simulation of failure evolution with MD and MPM: A case study, Z Chen and Y Su and J Tao and FM Pfeiffer, ADVANCES IN ENGINEERING MATERIALS, STRUCTURES AND SYSTEMS: INNOVATIONS, MECHANICS AND APPLICATIONS, 314-319 (2019). (abstract)
Excitation processes as a pathway for electron solvation in non-polar liquids, DG Cocks and RD White, 2019 IEEE 20TH INTERNATIONAL CONFERENCE ON DIELECTRIC LIQUIDS (ICDL) (2019). (abstract)
INVESTIGATION OF THE THERMO-MECHANICAL PROPERTY OF KNITTING 3D POLYETHYLENE: A COMPARATIVE STUDY, B Zhang and S Gao and YM Liang and J Li and P Mao and W Liu and ZC Liu, PROCEEDINGS OF THE ASME 6TH INTERNATIONAL CONFERENCE ON MICRO/NANOSCALE HEAT AND MASS TRANSFER, 2019 (2019). (abstract)
MOLECULAR DYNAMICS STUDY ON EFFECT OF INTERFACE BETWEEN SILICON AND SILICON CARBIDE CRYSTALS ON PHONON HEAT CONDUCTION ON NANOSCALE, XH Nie and L Zhao and S Deng and Y Zhang and ZY Du, PROCEEDINGS OF THE ASME 6TH INTERNATIONAL CONFERENCE ON MICRO/NANOSCALE HEAT AND MASS TRANSFER, 2019 (2019). (abstract)
INTERFACIAL THERMAL CONDUCTANCE AND THERMAL RECTIFICATION ACROSS IN -PLANE GRAPHENE/H-BN HETEROSTRUCTURES WITH DIFFERENT BONDING TYPES, T Liang and P Zhang and P Yuan and M Zhou and SP Zhai, PROCEEDINGS OF THE ASME 6TH INTERNATIONAL CONFERENCE ON MICRO/NANOSCALE HEAT AND MASS TRANSFER, 2019, UNSP V001T03A005 (2019). (abstract)
ATOMISTIC MODELING OF CONDENSATION OVER NANO-STRUCTURED SURFACE, MN Hasan and MH Rahman and S Omar and C Akhter, PROCEEDINGS OF THE ASME 6TH INTERNATIONAL CONFERENCE ON MICRO/NANOSCALE HEAT AND MASS TRANSFER, 2019, UNSP V001T04A011 (2019). (abstract)
Computational Modelling of Hybrid Boron Nitride-Carbon Nanosheets, V Vijayaraghavan and LC Zhang, MATERIALS TODAY-PROCEEDINGS, 18, 2403-2408 (2019). (DOI: 10.1016/j.matpr.2019.07.087) (abstract)
Study on the Effect of Hydrogen Bonds on the Diffusion of Silk Fibroin Based on Molecular-dynamics Simulation, L Zheng and XW Jiang and QY Wang, TEXTILE BIOENGINEERING AND INFORMATICS SYMPOSIUM (TBIS) PROCEEDINGS, 2019, 103-110 (2019). (abstract)
More power to the individual modeller using ontologies, HA Preisig and AT Elve and S Karolius, 29TH EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING, PT A, 46, 1099-1104 (2019). (DOI: 10.1016/B978-0-12-818634-3.50184-3) (abstract)
Understanding the Scalability of Molecular Simulation Using Empirical Performance Modeling, S Shudler and J Vrabec and F Wolf, PROGRAMMING AND PERFORMANCE VISUALIZATION TOOLS, 11027, 125-143 (2019). (DOI: 10.1007/978-3-030-17872-7_8) (abstract)
Improved Accuracy for Automated Communication Pattern Characterization Using Communication Graphs and Aggressive Search Space Pruning, PC Roth, PROGRAMMING AND PERFORMANCE VISUALIZATION TOOLS, 11027, 38-55 (2019). (DOI: 10.1007/978-3-030-17872-7_3) (abstract)
Analysis of Bonding Interfaces of Pressureless-sintered Cu on Metallization Layers, D Ishikawa and BN An and M Mail and H Wurst and B Leyrer and T Blank and M Weber and S Ueda and H Nakako and Y Kawana, 2019 INTERNATIONAL CONFERENCE ON ELECTRONICS PACKAGING (ICEP 2019), 167-172 (2019). (abstract)
Design Exploration of Multi-tier Interconnection Networks for Exascale Systems, J Navaridas and J Lant and JA Pascual and M Lujan and J Goodacre, PROCEEDINGS OF THE 48TH INTERNATIONAL CONFERENCE ON PARALLEL PROCESSING (ICPP 2019) (2019). (DOI: 10.1145/3337821.3337903) (abstract)
Optimized Execution of Parallel Loops via User-Defined Scheduling Policies, S Bak and YF Guo and P Balaji and V Sarkar, PROCEEDINGS OF THE 48TH INTERNATIONAL CONFERENCE ON PARALLEL PROCESSING (ICPP 2019) (2019). (DOI: 10.1145/3337821.3337913) (abstract)
ROBUST MOLECULAR DYNAMICS SIMULATIONS USING CODED FFT ALGORITHM, Y Wong and YQ Zhang and H Jeong and P Grover, 2019 IEEE INTERNATIONAL CONFERENCE ON ACOUSTICS, SPEECH AND SIGNAL PROCESSING (ICASSP), 8197-8201 (2019). (abstract)
Influence of specimen size and strain rate on tensile deformation and fracture behavior of single-layer Silicene, BSK Gargeya and S Pal, MATERIALS TODAY-PROCEEDINGS, 18, 1401-1410 (2019). (DOI: 10.1016/j.matpr.2019.06.606) (abstract)
Thermal conductivity of PDMS chains and GNPs/PDMS composites: a molecular dynamics study, C Luo and DX Pan and XJ Wang, BEHAVIOR AND MECHANICS OF MULTIFUNCTIONAL MATERIALS XIII, 10968, 1096814 (2019). (DOI: 10.1117/12.2513800) (abstract)
On the applicability of elastic model to very thin crystalline layers, G Jurczak and M Maizdziarz and P Dluzewski and GP Dimitrakopulos and P Komninou and T Karakostas, 19TH INTERNATIONAL CONFERENCE ON EXTENDED DEFECTS IN SEMICONDUCTORS (EDS2018), 1190, 012017 (2019). (DOI: 10.1088/1742-6596/1190/1/012017) (abstract)
Molecular-Dynamic Modeling of Thermophysical Processes in Metals Irradiated by Nanoclusters, B Batgerel and SN Dimova and TN Kupenova and IV Puzynin and TP Puzynina and ZK Tukhliev and IG Hristov and RD Hristova and ZA Sharipov, 10TH JUBILEE CONFERENCE OF THE BALKAN PHYSICAL UNION, 2075, 110005 (2019). (DOI: 10.1063/1.5091256) (abstract)
Molecular dynamics simulation of argon clusters impacting on a poly(ether ether ketone) surface, VV Sirotkin, INTERNATIONAL CONFERENCE ON APPLIED PHYSICS, POWER AND MATERIAL SCIENCE, 1172, 012068 (2019). (DOI: 10.1088/1742-6596/1172/1/012068) (abstract)
Molecular dynamics simulation of formation of accelerated neutral atom and cluster beams, VV Sirotkin, INTERNATIONAL CONFERENCE ON APPLIED PHYSICS, POWER AND MATERIAL SCIENCE, 1172, 012076 (2019). (DOI: 10.1088/1742-6596/1172/1/012076) (abstract)
Prediction of transport properties of fuels in supercritical conditions by molecular dynamics simulation, C Chen and X Jiang and Y Sui, INNOVATIVE SOLUTIONS FOR ENERGY TRANSITIONS, 158, 1700-1705 (2019). (DOI: 10.1016/j.egypro.2019.01.396) (abstract)
Evaluation of melting behaviour of Nickel, Titanium, and NiTi alloy using EAM and MEAM type potential, R Arifin and M Malyadi and Munaji and GA Buntoro and Darminto, NATIONAL PHYSICS SEMINAR (SNF) 2018, 1171, 012035 (2019). (DOI: 10.1088/1742-6596/1171/1/012035) (abstract)
Dissipative Dynamics of a Single Polymer in Solution: A Lowe-Andersen Approach, S Majumder and H Christiansen and W Janke, INTERNATIONAL CONFERENCE ON COMPUTER SIMULATION IN PHYSICS AND BEYOND, 1163, 012072 (2019). (DOI: 10.1088/1742-6596/1163/1/012072) (abstract)
2D melting and motility induced phase separation in Active Brownian Hard Disks and Dumbbells, P Digregorio and D Levis and A Suma and LF Cugliandolo and G Gonnella and I Pagonabarraga, INTERNATIONAL CONFERENCE ON COMPUTER SIMULATION IN PHYSICS AND BEYOND, 1163, 012073 (2019). (DOI: 10.1088/1742-6596/1163/1/012073) (abstract)
Study on Nano Grooving Process for Optical Quartz Glass by Molecular Dynamics Simulation Method, YC Lin and CY Wu, 2019 IEEE 6TH INTERNATIONAL CONFERENCE ON INDUSTRIAL ENGINEERING AND APPLICATIONS (ICIEA), 86-90 (2019). (abstract)
HEAT TRANSFER ACROSS CRYSTALLINE AND AMORPHOUS SILICON SURFACES IN CONTACT WITH WATER AND THE EFFECTS OF THE INTERFACIAL LIQUID STRUCTURING, LE Paniagua-Guerra and CU Gonzalez-Valle and B Ramos- Alvarado, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2018, VOL 8B, V08BT10A046 (2019). (abstract)
INTERFACIAL HEAT TRANSFER BETWEEN ERYTHRITOL AND XYLITOL CRYSTALS AS A MIXTURE HEAT STORAGE MATERIAL, B Feng and LW Fan, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2018, VOL 8B, V08BT10A048 (2019). (abstract)
MOLECULAR DYNAMICS SIMULATION OF EXPLOSIVE BOILING ON CONCAVE NANOSTRUCTURED SURFACE, PF Ji and MZ He and YM Rong and YW Zhang and Y Tang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2018, VOL 8A, V08AT10A026 (2019). (abstract)
Calculation and Simulation of the Ground State Properties of Copper- Nickel Alloys, HQ Pan and TY Lu and JC Zheng and S Lin, 2018 7TH INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS AND COMPUTER SCIENCE (ICAMCS 2018), 367-372 (2019). (DOI: 10.23977/icamcs.2018.070) (abstract)
Effect of mechanical deformations on absorption spectrum of metallic films of nanometer thickness, KM Tsysar and VG Andreev and VS Zelensky and EM Smelova and AM Saletsky and VA Vdovin, INTERNATIONAL CONFERENCE ON MICRO- AND NANO-ELECTRONICS 2018, 11022, UNSP 110221J (2019). (DOI: 10.1117/12.2521961) (abstract)
Effect of symmetrical tilt grain boundary on dislocation nucleation and growth in Niobium bi-crystal, D Singh and A Parashar, MATERIALS TODAY- PROCEEDINGS, 11, 925-928 (2019). (DOI: 10.1016/j.matpr.2018.12.020) (abstract)
Role of Chemical Adatoms in Fracture Mechanics of Graphene Nanolayer, A Verma and A Parashar and M Packirisamy, MATERIALS TODAY-PROCEEDINGS, 11, 920-924 (2019). (DOI: 10.1016/j.matpr.2018.12.019) (abstract)
Molecular dynamics based study of high temperature deformation process of nanocrystalline Ni-Nb alloy under tensile loading condition, M Meraj and S Pal, MATERIALS TODAY-PROCEEDINGS, 11, 740-746 (2019). (DOI: 10.1016/j.matpr.2019.03.036) (abstract)
A MOLECULAR DYNAMICS STUDY OF THE INTERFACE TEMPERATURE IN ULTRASONIC METAL WELDING, S Mostafavi and SP Patil and B Markert, VIII INTERNATIONAL CONFERENCE ON COMPUTATIONAL METHODS FOR COUPLED PROBLEMS IN SCIENCE AND ENGINEERING (COUPLED PROBLEMS 2019), 768-776 (2019). (abstract)
Impact of Multilayered Graphene Nanoplatelets on 3D-molecular Network of an Epoxy Resin, B Gorelov and A Gorb and Z Czapla and S Wacke and A Nadtochiy and V Kuryliuk and M Kostrzewa and A Ingram and D Starokadomsky and O Korotchenkov and O Polovina and N Sigareva, PROCEEDINGS OF THE 2019 IEEE 9TH INTERNATIONAL CONFERENCE ON NANOMATERIALS: APPLICATIONS & PROPERTIES (NAP-2019), PTS 1-2, 01SSAN07 (2019). (DOI: 10.1109/NAP47236.2019.216950) (abstract)
Fine-Grained Analysis of Communication Similarity between Real and Proxy Applications, O Aaziz and C Vaughan and J Cook and J Cook and J Kuehn and D Richards, PROCEEDINGS OF 2019 IEEE/ACM PERFORMANCE MODELING, BENCHMARKING AND SIMULATION OF HIGH PERFORMANCE COMPUTER SYSTEMS (PMBS 2019), 93-102 (2019). (DOI: 10.1109/PMBS49563.2019.00016) (abstract)
A generalized statistics-based model for predicting network-induced variability, S Chunduri and E Jennings and K Harms and C Knight and S Parker, PROCEEDINGS OF 2019 IEEE/ACM PERFORMANCE MODELING, BENCHMARKING AND SIMULATION OF HIGH PERFORMANCE COMPUTER SYSTEMS (PMBS 2019), 59-72 (2019). (DOI: 10.1109/PMBS49563.2019.00013) (abstract)
Effect of Roughness Structures on The Fluid-Solid Interfacial Properties in Nanoscale Channels, V Raj and JS Babu, INTERNATIONAL CONFERENCE ON APPLIED MECHANICS AND OPTIMISATION (ICAMEO-2019), 2134, 040001 (2019). (DOI: 10.1063/1.5120209) (abstract)
Using Compiler Directives for Performance Portability in Scientific Computing: Kernels from Molecular Simulation, A Sedova and AF Tillack and A Tharrington, ACCELERATOR PROGRAMMING USING DIRECTIVES, 11381, 22-47 (2019). (DOI: 10.1007/978-3-030-12274-4_2) (abstract)
SWMD: Performance Optimizations for Molecular Dynamics Simulation on Sunway Taihulight, K Li and SG Li and B Wang and YF Chen and YQ Zhang, 2019 IEEE INTL CONF ON PARALLEL & DISTRIBUTED PROCESSING WITH APPLICATIONS, BIG DATA & CLOUD COMPUTING, SUSTAINABLE COMPUTING & COMMUNICATIONS, SOCIAL COMPUTING & NETWORKING (ISPA/BDCLOUD/SOCIALCOM/SUSTAINCOM 2019), 511-518 (2019). (DOI: 10.1109/ISPA-BDCloud-SustainCom- SocialCom48970.2019.00078 SustainCom-SocialCom48970.2019.00078) (abstract)
Modeling of Amorphous-Carbon Cells for Molecular Dynamics Simulations, CN Sanchez and J Dominguez-Soberanes and J Ortiz-Medina, 2019 IEEE 39TH CENTRAL AMERICA AND PANAMA CONVENTION (CONCAPAN XXXIX), 364-368 (2019). (abstract)
An Electrically Controlled Heat Rectifier using Graphene Nanoribbons, D Shiri and A Isacsson, 2019 IEEE 14TH NANOTECHNOLOGY MATERIALS AND DEVICES CONFERENCE (NMDC) (2019). (abstract)
atom: A MATLAB PACKAGE FOR MANIPULATION OF MOLECULAR SYSTEMS, M Holmboe, CLAYS AND CLAY MINERALS, 67, 419-426 (2019). (DOI: 10.1007/s42860-019-00043-y) (abstract)
The effect of CaO and MgO on the structure and properties of coal ash in the blast furnace: A molecular dynamics simulation and thermodynamic calculation, CH Jiang and KJ Li and JL Zhang and ZJ Liu and LL Niu and W Liang and MM Sun and HB Ma and ZM Wang, CHEMICAL ENGINEERING SCIENCE, 210, 115226 (2019). (DOI: 10.1016/j.ces.2019.115226) (abstract)
Inert gas cluster formation in sputter-deposited thin film CdTe solar cells, P Hatton and P Goddard and R Smith and A Abbas and C Potamialis and R Greenhalgh and JM Walls, THIN SOLID FILMS, 692, 137614 (2019). (DOI: 10.1016/j.tsf.2019.137614) (abstract)
Electrostrictive Cavitation in Water Induced by a SnO2 Nanoparticle, S Jackson and A Nakano and P Vashishta and RK Kalia, ACS OMEGA, 4, 22274-22279 (2019). (DOI: 10.1021/acsomega.9b00979) (abstract)
Experiment and molecular dynamics study on the mechanism for hydrophobic impregnation in cement-based materials: A case of octadecane carboxylic acid, JZ Chen and Y Zhang and DS Hou and J Yu and TJ Zhao and B Yin, CONSTRUCTION AND BUILDING MATERIALS, 229, 116871 (2019). (DOI: 10.1016/j.conbuildmat.2019.116871) (abstract)
Scaling Behaviors of a Polymer Ejected from a Cavity through a Small Pore, HC Huang and PY Hsiao, PHYSICAL REVIEW LETTERS, 123, 267801 (2019). (DOI: 10.1103/PhysRevLett.123.267801) (abstract)
Self-diffusion in plastic flow of amorphous solids, K Karimi, PHYSICAL REVIEW E, 100, 063003 (2019). (DOI: 10.1103/PhysRevE.100.063003) (abstract)
Transport mechanism of water molecules passing through polyamide/COF mixed matrix membranes, Y Song and MJ Wei and F Xu and Y Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 26591-26597 (2019). (DOI: 10.1039/c9cp05026d) (abstract)
Sequential phase transitions and transient structured fluctuations in two-dimensional systems with a high-density Kagome lattice phase, L Nowack and SA Rice, JOURNAL OF CHEMICAL PHYSICS, 151, 244504 (2019). (DOI: 10.1063/1.5130558) (abstract)
Effect of substrate wettability and flexibility on the initial stage of water vapor condensation, Q Che and YJ Lu and FH Wang and X Zhao, SOFT MATTER, 15, 10055-10064 (2019). (DOI: 10.1039/c9sm01783f) (abstract)
Thick grain boundary induced strengthening in nanocrystalline Ni alloy, J Ding and D Neffati and Q Li and R Su and J Li and S Xue and Z Shang and Y Zhang and H Wang and Y Kulkarni and X Zhang, NANOSCALE, 11, 23449-23458 (2019). (DOI: 10.1039/c9nr06843k) (abstract)
Large-yield exfoliation of few-layer black phosphorus nanosheets in liquid, SP Su and BY Xu and JH Ding and HB Yu, NEW JOURNAL OF CHEMISTRY, 43, 19365-19371 (2019). (DOI: 10.1039/c9nj04757c) (abstract)
Confined crowded polymers near attractive surfaces, K Tripathi and GI Menon and S Vemparala, JOURNAL OF CHEMICAL PHYSICS, 151, 244901 (2019). (DOI: 10.1063/1.5115284) (abstract)
Accurate calculation of zero point energy from molecular dynamics simulations of liquids and their mixtures, A Tiwari and C Honingh and B Ensing, JOURNAL OF CHEMICAL PHYSICS, 151, 244124 (2019). (DOI: 10.1063/1.5131145) (abstract)
Evidence of information limitations in coarse-grained models, A Khot and SB Shiring and BM Savoie, JOURNAL OF CHEMICAL PHYSICS, 151, 244105 (2019). (DOI: 10.1063/1.5129398) (abstract)
First-principles electronic structure in second-moment calculation of mode frequencies: Failure of quasiharmonic approximation in silicon, D Dickel and MS Daw, PHYSICAL REVIEW B, 100, 214314 (2019). (DOI: 10.1103/PhysRevB.100.214314) (abstract)
Phase Segmentation in Atom-Probe Tomography Using Deep Learning-Based Edge Detection, S Madireddy and DW Chung and T Loeffler and SKRS Sankaranarayanan and DN Seidman and P Balaprakash and O Heinonen, SCIENTIFIC REPORTS, 9, 20140 (2019). (DOI: 10.1038/s41598-019-56649-8) (abstract)
Viscoelasticity of liquid water investigated using molecular dynamics simulations, TJ O'Sullivan and SK Kannam and D Chakraborty and BD Todd and JE Sader, PHYSICAL REVIEW FLUIDS, 4, 123302 (2019). (DOI: 10.1103/PhysRevFluids.4.123302) (abstract)
Structural, Thermodynamic, and Transport Properties of Aqueous Reline and Ethaline Solutions from Molecular Dynamics Simulations, AT Celebi and TJH Vlugt and OA Moultos, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 11014-11025 (2019). (DOI: 10.1021/acs.jpcb.9b09729) (abstract)
Thermally-Responsive Hydrogels Poly(N-Isopropylacrylamide) as the Thermal Switch, H Feng and N Tang and M An and RL Guo and DK Ma and XX Yu and JF Zang and N Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 31003-31010 (2019). (DOI: 10.1021/acs.jpcc.9b08594) (abstract)
Well-dispersed carbon nanotube/polymer composite films and application to electromagnetic interference shielding, JH Mo and KC Kim and KS Jang, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 80, 190-196 (2019). (DOI: 10.1016/j.jiec.2019.07.048) (abstract)
Microscopic Slip Boundary Conditions in Unsteady Fluid Flows, JA de la Torre and D Duque-Zumajo and D Camargo and P Espanol, PHYSICAL REVIEW LETTERS, 123, 264501 (2019). (DOI: 10.1103/PhysRevLett.123.264501) (abstract)
Discrete hydrodynamics near solid walls: Non-Markovian effects and the slip boundary condition, D Duque-Zumajo and JA de la Torre and D Camargo and P Espanol, PHYSICAL REVIEW E, 100, 062133 (2019). (DOI: 10.1103/PhysRevE.100.062133) (abstract)
Solution Rheology of Poly(acrylic acid)-Grafted Silica Nanoparticles, CF Zhang and SY Yang and V Padmanabhan and P Akcora, MACROMOLECULES, 52, 9594-9603 (2019). (DOI: 10.1021/acs.macromol.9b01309) (abstract)
The Influence of Lubrication and the Solid-Fluid Interaction On: Thermodynamic Properties in a Nanoscopic Scratching Process, S Stephan and M Dyga and HM Urbassek and H Hasse, LANGMUIR, 35, 16948-16960 (2019). (DOI: 10.1021/acs.langmuir.9b01033) (abstract)
Verification of the phonon relaxation time approximation by probing the relaxation process of a single excited mode, T Hori, PHYSICAL REVIEW B, 100, 214116 (2019). (DOI: 10.1103/PhysRevB.100.214116) (abstract)
Elementary plastic events in amorphous silica, S Bonfanti and R Guerra and C Mondal and I Procaccia and S Zapperi, PHYSICAL REVIEW E, 100, 060602 (2019). (DOI: 10.1103/PhysRevE.100.060602) (abstract)
Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids, Z Li and SY Xiong and C Sievers and Y Hu and ZY Fan and N Wei and H Bao and SD Chen and D Donadio and T Ala-Nissila, JOURNAL OF CHEMICAL PHYSICS, 151, 234105 (2019). (DOI: 10.1063/1.5132543) (abstract)
MOLC. A reversible coarse grained approach using anisotropic beads for the modelling of organic functional materials, M Ricci and OM Roscioni and L Querciagrossa and C Zannoni, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 26195-26211 (2019). (DOI: 10.1039/c9cp04120f) (abstract)
Transitions between nanomechanical and continuum mechanical contacts: new insights from liquid structure, SJ Chen and WQ Chen and YB Ouyang and T Matthai and LH Zhang, NANOSCALE, 11, 22954-22963 (2019). (DOI: 10.1039/c9nr07180f) (abstract)
Molecular dynamics simulation of effect of temperature on void nucleation and growth of single crystal iron at a high strain rate, YT Wang and XG Zeng and X Yang, ACTA PHYSICA SINICA, 68, 246102 (2019). (DOI: 10.7498/aps.68.20190920) (abstract)
Boson peak, elasticity, and glass transition temperature in polymer glasses: Effects of the rigidity of chain bending, N Tomoshige and H Mizuno and T Mori and K Kim and N Matubayasi, SCIENTIFIC REPORTS, 9, 19514 (2019). (DOI: 10.1038/s41598-019-55564-2) (abstract)
Molecular dynamics study on composition and temperature dependences of mechanical properties of CdTeSe nanowires under uniaxial stretching, B Koyluoglu and S Alaei and M Kurban, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 33, 1950373 (2019). (DOI: 10.1142/S0217979219503739) (abstract)
Directional Gradientless Thermoexcited Rotating System Based on Carbon Nanotubes and Graphene, X Wu and Q Han, JOURNAL OF NANOMATERIALS, 2019, 8263843 (2019). (DOI: 10.1155/2019/8263843) (abstract)
Determining Diffusion Coefficients of Chemical Warfare Agents in Metal- Organic Frameworks, M Agrawal and SE Boulfelfel and DFS Gallis and JA Greathouse and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 7823-7830 (2019). (DOI: 10.1021/acs.jpclett.9b03119) (abstract)
Rational Coarse-Grained Molecular Dynamics Simulations of Supramolecular Anticancer Nanotubes, A Manandhar and K Chakraborty and PK Tang and M Kang and PC Zhang and HG Cui and SM Loverde, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 10582-10593 (2019). (DOI: 10.1021/acs.jpcb.9b07417) (abstract)
Interaction Geometry Causes Spectral Line-Shape Broadening at the Solid/Liquid Interface, N Kumar and S Kaur and R Kumar and MC Wilson and S Bekele and M Tsige and A Dhinojwala, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 30447-30457 (2019). (DOI: 10.1021/acs.jpcc.9b09463) (abstract)
Toward ab Initio Ground States of Gold Clusters via Neural Network Modeling, A Thorn and J Rojas-Nunez and S Hajinazar and SE Baltazar and AN Kolmogorov, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 30088-30098 (2019). (DOI: 10.1021/acs.jpcc.9b08517) (abstract)
Timescale divergence at the shear jamming transition, HA Vinutha and K Ramola and B Chakraborty and S Sastry, GRANULAR MATTER, 22, 16 (2019). (DOI: 10.1007/s10035-019-0983-6) (abstract)
Tailored morphology and highly enhanced phonon transport in polymer fibers: a multiscale computational framework, SC Lin and ZL Cai and Y Wang and LL Zhao and CX Zhai, NPJ COMPUTATIONAL MATERIALS, 5, 126 (2019). (DOI: 10.1038/s41524-019-0264-2) (abstract)
Phase manipulation of topologically engineered AB-type multi-block copolymers, S Li and W Tao and K Gao and N Athir and FZ Li and YL Chen and J Liu and LQ Zhang and M Tsige, RSC ADVANCES, 9, 42029-42042 (2019). (DOI: 10.1039/c9ra07734k) (abstract)
Unidirectional transport of water nanodroplets entrapped inside a nonparallel smooth surface: a molecular dynamics simulation study, A Mahmood and S Chen and L Chen and D Liu and CL Chen and D Weng and JD Wang, RSC ADVANCES, 9, 41984-41992 (2019). (DOI: 10.1039/c9ra08968c) (abstract)
Bond-order potentials for the Ti3AlC2 and Ti3SiC2 MAX phases, G Plummer and GJ Tucker, PHYSICAL REVIEW B, 100, 214114 (2019). (DOI: 10.1103/PhysRevB.100.214114) (abstract)
Capture Deformation Twinning in Mg during Shock Compression with Ultrafast Synchrotron X-Ray Diffraction, S Chen and YX Li and NB Zhang and JW Huang and HM Hou and SJ Ye and T Zhong and XL Zeng and D Fan and L Lu and L Wang and T Sun and K Fezzaa and YY Zhang and MX Tang and SN Luo, PHYSICAL REVIEW LETTERS, 123, 255501 (2019). (DOI: 10.1103/PhysRevLett.123.255501) (abstract)
Driving the polymerization of PEDOT:PSS by means of a nanoporous template: Effects on the structure, A Pinna and MF Casula and L Pilia and A Cappai and C Melis and PC Ricci and CM Carbonaro, POLYMER, 185, 121941 (2019). (DOI: 10.1016/j.polymer.2019.121941) (abstract)
Wetting Properties of the CO2-Water-Calcite System via Molecular Simulations: Shape and Size Effects, A Silvestri and E Ataman and A Budi and SLS Stipp and JD Gale and P Raiteri, LANGMUIR, 35, 16669-16678 (2019). (DOI: 10.1021/acs.langmuir.9b02881) (abstract)
First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105), X Wang and Q Zeng and JS Li and ML Yang, ACS OMEGA, 4, 21054-21062 (2019). (DOI: 10.1021/acsomega.9b02410) (abstract)
Mechanisms of 1,4-Dioxane Biodegradation and Adsorption by Bio-Zeolite in the Presence of Chlorinated Solvents: Experimental and Molecular Dynamics Simulation Studies, Y Liu and NW Johnson and C Liu and RH Chen and M Zhong and YH Dong and S Mahendra, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 53, 14538-14547 (2019). (DOI: 10.1021/acs.est.9b04154) (abstract)
Efficient conversion of chemical energy into mechanical work by Hsp70 chaperones, S Assenza and AS Sassi and R Kellner and B Schuler and P De Los Rios and A Barducci, ELIFE, 8, e48491 (2019). (DOI: 10.7554/eLife.48491) (abstract)
Elasticity and thermal transport of commodity plastics, C Ruscher and J Rottler and CE Boott and MJ MacLachlan and D Mukherji, PHYSICAL REVIEW MATERIALS, 3, 125604 (2019). (DOI: 10.1103/PhysRevMaterials.3.125604) (abstract)
Preparation of MWCNTs-Graphene-Cellulose Fiber with Ionic Liquids, YR Liu and YL Wang and Y Nie and CL Wang and XY Ji and L Zhou and FJ Pan and SJ Zhang, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 7, 20013-20021 (2019). (DOI: 10.1021/acssuschemeng.9b05489) (abstract)
Non-monotonic dependence of fluid dissipation on fluid density in fluid-coupled nanoresonators, TH Pial and YB Wang and S Das, APPLIED PHYSICS LETTERS, 115, 251601 (2019). (DOI: 10.1063/1.5131648) (abstract)
Chemomechanics of transfer printing of thin films in a liquid environment, Y Zhang and BOO Kim and Y Gao and DS Wie and CH Lee and BX Xu, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 180, 30-44 (2019). (DOI: 10.1016/j.ijsolstr.2019.07.011) (abstract)
System size effect on crystal nuclei morphology in supercooled metallic melt, E Kirova and V Pisarev, JOURNAL OF CRYSTAL GROWTH, 528, 125266 (2019). (DOI: 10.1016/j.jcrysgro.2019.125266) (abstract)
Silymarin-albumin nanoplex: Preparation and its potential application as an antioxidant in nervous system in vitro and in vivo, MJ Sohrabi and AR Dehpour and F Attar and A Hasan and N Mohammad-Sadeghi and AA Meratan and FM Aziz and A Salihi and MS Shekha and K Akhtari and K Shahpasand and SMM Hojjati and M Sharifi and AA Saboury and SM Rezayat and SE Mousavi and M Falahati, INTERNATIONAL JOURNAL OF PHARMACEUTICS, 572, 118824 (2019). (DOI: 10.1016/j.ijpharm.2019.118824) (abstract)
A study on the mobility of 1/2 < 111 >{(011)over-bar} edge dislocation in low-carbon alpha-Fe and its interactions with damage cascade: On picosecond time scale using molecular dynamics simulations, SM Zamzamian and SAH Feghhi and M Samadfam, JOURNAL OF NUCLEAR MATERIALS, 527, 151806 (2019). (DOI: 10.1016/j.jnucmat.2019.151806) (abstract)
Oxygen defects stabilize the crystal structure of MgAl2O4 spinel under irradiation, CG Liu and YH Li and T Shi and Q Peng and F Gao, JOURNAL OF NUCLEAR MATERIALS, 527, 151830 (2019). (DOI: 10.1016/j.jnucmat.2019.151830) (abstract)
Molecular dynamics simulation studies of displacement cascade induced defects in gold nanotubes, WQ Liu and YH Chen and JL Duan and PH Chen and RZ Qiu and SX Zhang and J Liu, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 461, 142-148 (2019). (DOI: 10.1016/j.nimb.2019.09.029) (abstract)
Effect of hydrogen atom concentration on hydrogen migration and bubble evolution in bcc iron, YX Wei and N Gao and D Wang and C Chen and LP Guo, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 461, 83-87 (2019). (DOI: 10.1016/j.nimb.2019.09.025) (abstract)
Analysis of local density potentials, MR DeLyser and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 151, 224106 (2019). (DOI: 10.1063/1.5128665) (abstract)
High-temperature reactive wetting systems: Role of lattice constant, SY Wang and SL Wang and YR Yang and XD Wang and DJ Lee, CHEMICAL ENGINEERING SCIENCE, 209, 115206 (2019). (DOI: 10.1016/j.ces.2019.115206) (abstract)
Electrical conductivity, ion pairing, and ion self-diffusion in aqueous NaCl solutions at elevated temperatures and pressures, TJ Yoon and LA Patel and MJ Vigil and KA Maerzke and AT Findikoglu and RP Currier, JOURNAL OF CHEMICAL PHYSICS, 151, 224504 (2019). (DOI: 10.1063/1.5128671) (abstract)
Excess thermal energy and latent heat in nanocluster collisional growth, H Yang and Y Drossinos and CJ Hogan, JOURNAL OF CHEMICAL PHYSICS, 151, 224304 (2019). (DOI: 10.1063/1.5129918) (abstract)
An efficient computational procedure to obtain a more stable glass structure, S Urata, JOURNAL OF CHEMICAL PHYSICS, 151, 224502 (2019). (DOI: 10.1063/1.5133413) (abstract)
Revealing inconsistencies in X-ray width methods for nanomaterials, C Kunka and BL Boyce and SM Foiles and R Dingreville, NANOSCALE, 11, 22456-22466 (2019). (DOI: 10.1039/c9nr08268a) (abstract)
The structure of graphene on graphene/C-60/Cu interfaces: a molecular dynamics study, AF Fonseca and SO Dantas and DS Galvao and DF Zhang and SB Sinnott, NANOTECHNOLOGY, 30, 505707 (2019). (DOI: 10.1088/1361-6528/ab4431) (abstract)
Formation of metal/semiconductor Cu-Si composite nanostructures, NV Yumozhapova and AV Nomoev and VV Syzrantsev and EC Khartaeva, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 10, 2497-2504 (2019). (DOI: 10.3762/bjnano.10.240) (abstract)
Neural-Network-Based Path Collective Variables for Enhanced Sampling of Phase Transformations, J Rogal and E Schneider and ME Tuckerman, PHYSICAL REVIEW LETTERS, 123, 245701 (2019). (DOI: 10.1103/PhysRevLett.123.245701) (abstract)
Nonisentropic Release of a Shocked Solid, PG Heighway and M Sliwa and D McGonegle and C Wehrenberg and CA Bolme and J Eggert and A Higginbotham and A Lazicki and HJ Lee and B Nagler and HS Park and RE Rudd and RF Smith and MJ Suggit and D Swift and F Tavella and BA Remington and JS Wark, PHYSICAL REVIEW LETTERS, 123, 245501 (2019). (DOI: 10.1103/PhysRevLett.123.245501) (abstract)
Hydroxyl-rich macromolecules enable the bio-inspired synthesis of single crystal nanocomposites, YY Kim and R Darkins and A Broad and AN Kulak and MA Holden and O Nahi and SP Armes and CC Tang and RF Thompson and F Marin and DM Duffy and FC Meldrum, NATURE COMMUNICATIONS, 10, 5682 (2019). (DOI: 10.1038/s41467-019-13422-9) (abstract)
Abrupt elastic-to-plastic transition in pentagonal nanowires under bending, S Vlassov and M Mets and B Polyakov and JJ Bian and L Dorogin and V Zadin, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 10, 2468-2476 (2019). (DOI: 10.3762/bjnano.10.237) (abstract)
Diffusion Tensors of Arbitrary-Shaped Nanoparticles in Fluid by Molecular Dynamics Simulation, ZT Zhang and X Zhao and BY Cao, SCIENTIFIC REPORTS, 9, 18943 (2019). (DOI: 10.1038/s41598-019-55042-9) (abstract)
Slip length and structure of liquid water flowing past atomistic smooth charged walls, XR Geng and M Yu and W Zhang and QW Liu and XP Yu and Y Lu, SCIENTIFIC REPORTS, 9, 18957 (2019). (DOI: 10.1038/s41598-019-55491-2) (abstract)
Dodecagonal bilayer graphene quasicrystal and its approximants, GD Yu and ZW Wu and Z Zhan and MI Katsnelson and SJ Yuan, NPJ COMPUTATIONAL MATERIALS, 5, 122 (2019). (DOI: 10.1038/s41524-019-0258-0) (abstract)
Probing Structural Reconstruction of Metal Nanoparticles under Annealing and Water Vapor Conditions: A Theoretical Study, ZM Wang and W An and YG Sun and MS Hybertsen, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 29783-29793 (2019). (DOI: 10.1021/acs.jpcc.9b09678) (abstract)
Thermophoresis of Nanodroplets in Deformed Carbon Nanotubes Due to Nanoindentation, QQ Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 29750-29758 (2019). (DOI: 10.1021/acs.jpcc.9b09197) (abstract)
Atomistic Insights into Hydrogen-Bonding-Driven Competitive Adsorption of Acetone-Chloroform Binary Mixtures, N Kumar and S Singla and MC Wilson and S Kaur and S Bekele and M Tsige and A Dhinojwala, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 29729-29738 (2019). (DOI: 10.1021/acs.jpcc.9b09019) (abstract)
Thermal Stability of Methyl-Functionalized MOF-5, SA Mohamed and S Chong and J Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 29686-29692 (2019). (DOI: 10.1021/acs.jpcc.9b08060) (abstract)
Pt3MeAu (Me = Ni, Cu) Fuel Cell Nanocatalyst Growth, Shapes, and Efficiency: A Molecular Dynamics Simulation Approach, P Brault and C Coutanceau and A Caillard and S Baranton, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 29656-29664 (2019). (DOI: 10.1021/acs.jpcc.9b06476) (abstract)
Transport Properties of Li-TFSI Water-in-Salt Electrolytes, Z Li and R Bouchal and T Mendez-Morales and AL Rollet and C Rizzi and S Le Vot and F Favier and B Rotenberg and O Borodin and O Fontaine and M Salanne, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 10514-10521 (2019). (DOI: 10.1021/acs.jpcb.9b08961) (abstract)
Interaction of Human Telomeric i-Motif DNA with Single-Walled Carbon Nanotubes: Insights from Molecular Dynamics Simulations, P Wolski and P Wojton and K Nieszporek and T Panczyk, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 10343-10353 (2019). (DOI: 10.1021/acs.jpcb.9b07292) (abstract)
High flexoelectric constants in Janus transition-metal dichalcogenides, B Javvaji and B He and XY Zhuang and HS Park, PHYSICAL REVIEW MATERIALS, 3, 125402 (2019). (DOI: 10.1103/PhysRevMaterials.3.125402) (abstract)
Heat dissipation in quasi-ballistic single-atom contacts at room temperature, M Tsutsui and YC Chen, SCIENTIFIC REPORTS, 9, 18677 (2019). (DOI: 10.1038/s41598-019-55048-3) (abstract)
Impact of Cyclic Block Copolymer Chain Architecture and Degree of Polymerization on Nanoscale Domain Spacing: A Simulation and Scaling Theory Analysis, AD Goodson and JE Troxler and MS Rick and HS Ashbaugh and JNL Albert, MACROMOLECULES, 52, 9389-9397 (2019). (DOI: 10.1021/acs.macromol.9b02015) (abstract)
Multiscale Modeling of Sub-Entanglement-Scale Chain Stretching and Strain Hardening in Deformed Polymeric Glasses, WZ Zou and S Moghadam and RS Hoy and RG Larson, MACROMOLECULES, 52, 9248-9260 (2019). (DOI: 10.1021/acs.macromol.9b00901) (abstract)
Microstructure evolution during near-T-g annealing and its effect on shear banding in model alloys, MH Yang and B Cai and Y Sun and F Zhang and YF Wang and CZ Wang and KM Ho, PHYSICAL REVIEW MATERIALS, 3, 125602 (2019). (DOI: 10.1103/PhysRevMaterials.3.125602) (abstract)
Curie-Weiss behavior of liquid structure and ideal glass state, CW Ryu and W Dmowski and KF Kelton and GW Lee and ES Park and JR Morris and T Egami, SCIENTIFIC REPORTS, 9, 18579 (2019). (DOI: 10.1038/s41598-019-54758-y) (abstract)
A black phosphorus nanoconveyor belt system, AP Hua and JH Zhao and N Wei, APPLIED PHYSICS LETTERS, 115, 243103 (2019). (DOI: 10.1063/1.5133149) (abstract)
Cavitation, crazing and bond scission in chemically cross-linked polymer nanocomposites, H Zhang and HX Li and FY Hu and WC Wang and XY Zhao and YY Gao and LQ Zhang, SOFT MATTER, 15, 9195-9204 (2019). (DOI: 10.1039/c9sm01664c) (abstract)
Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys, MI Mendelev and Y Sun and F Zhang and CZ Wang and KM Ho, JOURNAL OF CHEMICAL PHYSICS, 151, 214502 (2019). (DOI: 10.1063/1.5131500) (abstract)
Mechanical properties of monolayer ternary transitional metal dichalogenides MoS2XTe2(1 (-) (X)): A molecular dynamics study, PH Ying and J Zhang and Z Zhong, JOURNAL OF APPLIED PHYSICS, 126, 215105 (2019). (DOI: 10.1063/1.5122264) (abstract)
Anomalous self-diffusion, structural and energy relaxations and temporal scaling laws in pure tantalum and pure vanadium metallic glasses, DH Xu and ZM Wang and JS Saini and FZ Chen, JOURNAL OF APPLIED PHYSICS, 126, 215110 (2019). (DOI: 10.1063/1.5129645) (abstract)
Enhanced co-deformation of a heterogeneous nanolayered Cu/Ni composite, YD Wang and JJ Li and WJ Lu and FP Yuan and XL Wu, JOURNAL OF APPLIED PHYSICS, 126, 215111 (2019). (DOI: 10.1063/1.5121625) (abstract)
Exceptional high thermal conductivity of inter-connected annular graphite structures, SY Zhuang and FY Zhang and YD Liu and CX Lu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 25495-25505 (2019). (DOI: 10.1039/c9cp05216j) (abstract)
A cross-interface model for thermal transport across the interface between overlapped nanoribbons, WT Feng and XX Yu and Y Wang and DK Ma and ZJ Sun and CC Deng and N Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 25072-25079 (2019). (DOI: 10.1039/c9cp04694a) (abstract)
Quantum nature of the hydrogen bond from ambient conditions down to ultra-low temperatures, C Schran and D Marx, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 24967-24975 (2019). (DOI: 10.1039/c9cp04795f) (abstract)
Generalised dissipative particle dynamics with energy conservation: density- and temperature-dependent potentials, JB Avalos and M Lisal and JP Larentzos and AD Mackie and JK Brennan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 24891-24911 (2019). (DOI: 10.1039/c9cp04404c) (abstract)
Hexagonal Superalignment of Nano-Objects with Tunable Separation in a Dilute and Spacer-Free Solution, CY Su and Q Lyu and DY Kang and ZH Yang and CH Lam and YH Chen and SC Lo and CC Hua and LC Lin, PHYSICAL REVIEW LETTERS, 123, 238002 (2019). (DOI: 10.1103/PhysRevLett.123.238002) (abstract)
Origin of the mixed alkali effect in silicate glass, Y Onodera and Y Takimoto and H Hijiya and T Taniguchi and S Urata and S Inaba and S Fujita and I Obayashi and Y Hiraoka and S Kohara, NPG ASIA MATERIALS, 11, 75 (2019). (DOI: 10.1038/s41427-019-0180-4) (abstract)
Machine-learning assisted coarse-grained model for epoxies over wide ranges of temperatures and cross-linking degrees, K Duan and YL He and YJ Li and JH Liu and JJ Zhang and YJ Hu and RM Lin and XL Wang and WM Deng and L Li, MATERIALS & DESIGN, 183, 108130 (2019). (DOI: 10.1016/j.matdes.2019.108130) (abstract)
Continuous strengthening in nanotwinned diamond, B Wen and B Xu and YB Wang and GY Gao and XF Zhou and ZS Zhao and YJ Tian, NPJ COMPUTATIONAL MATERIALS, 5, 117 (2019). (DOI: 10.1038/s41524-019-0256-2) (abstract)
Amorphous structure in single-crystal magnesium under compression along the c axis with ultrahigh strain rate, ST Wang and H Pan and AM He and P Wang and FG Zhang, PHYSICAL REVIEW B, 100, 214106 (2019). (DOI: 10.1103/PhysRevB.100.214106) (abstract)
A transferable machine-learning framework linking interstice distribution and plastic heterogeneity in metallic glasses, Q Wang and A Jain, NATURE COMMUNICATIONS, 10, 5537 (2019). (DOI: 10.1038/s41467-019-13511-9) (abstract)
Controlled Pore Generation in Single-Layer Graphene Oxide for Membrane Desalination, F Raffone and F Savazzi and G Cicero, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 7492-7497 (2019). (DOI: 10.1021/acs.jpclett.9b03255) (abstract)
Topological. Identification Criteria, Stability, and Relevance of Pentagonal Nanochannels in Amorphous Ice, N Pingua and PA Apte, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 10301-10310 (2019). (DOI: 10.1021/acs.jpcb.9b08877) (abstract)
Thermal Energy Transport across the Interface between Phase Change Material n-Heneicosane in Solid and Liquid Phases and Few-Layer Graphene, HK Chilukoti and TH Zhou and VR Ardham and MC Bohm and F Muller-Plathe, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 29192-29202 (2019). (DOI: 10.1021/acs.jpcc.9b07054) (abstract)
Deformation and Swelling of Kerogen Matrix in Light Hydrocarbons and Carbon Dioxide, S Tesson and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 29173-29183 (2019). (DOI: 10.1021/acs.jpcc.9b04592) (abstract)
Vacancy-assisted core transformation and mobility modulation of a-type edge dislocations in wurtzite GaN, C Chen and FC Meng and HC Chen and PF Ou and GQ Lan and B Li and QW Qiu and J Song, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 52, 495301 (2019). (DOI: 10.1088/1361-6463/ab3f78) (abstract)
Structural Transformations in the Grain Boundary Region of Nanocrystalline Metals Under Mechanical Loading, KP Zolnikov and DS Kryzhevich and AV Korchuganov, RUSSIAN PHYSICS JOURNAL, 62, 1357-1362 (2019). (DOI: 10.1007/s11182-019-01855-0) (abstract)
Ion Rejection in Covalent Organic Frameworks: Revealing the Overlooked Effect of In-Pore Transport, F Xu and MJ Wei and X Zhang and Y Wang, ACS APPLIED MATERIALS & INTERFACES, 11, 45246-45255 (2019). (DOI: 10.1021/acsami.9b18234) (abstract)
Multilayer Graphene-Based Thermal Rectifier with Interlayer Gradient Functionalization, AR Wei and S Lahkar and XX Li and SP Li and H Ye, ACS APPLIED MATERIALS & INTERFACES, 11, 45180-45188 (2019). (DOI: 10.1021/acsami.9b11762) (abstract)
Understanding Creep Behavior of Semicrystalline Polymer via Coarse- Grained Modeling, C Wu and RD Wu and WJ Xia and LH Tam, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 57, 1779-1791 (2019). (DOI: 10.1002/polb.24912) (abstract)
The end of ice I, DR Moberg and D Becker and CW Dierking and F Zurheide and B Bandow and U Buck and A Hudait and V Molinero and F Paesani and T Zeuch, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 116, 24413-24419 (2019). (DOI: 10.1073/pnas.1914254116) (abstract)
Molecular Dynamics Study of Poly(dimethylsiloxane) Nanostructure Distortion in a Soft Lithography Demolding Process, AHA Manap and SSM Izah and K Mohamed, ACS OMEGA, 4, 20257-20264 (2019). (DOI: 10.1021/acsomega.9b02547) (abstract)
Fast, Scalable, and Interactive Software for Landau-de Gennes Numerical Modeling of Nematic Topological Defects, DM Sussman and DA Beller, FRONTIERS IN PHYSICS, 7, 204 (2019). (DOI: 10.3389/fphy.2019.00204) (abstract)
Temperature Activates Contact Aging in Silica Nanocontacts, M Vorholzer and JG Vilhena and R Perez and E Gnecco and D Dietzel and A Schirmeisen, PHYSICAL REVIEW X, 9, 041045 (2019). (DOI: 10.1103/PhysRevX.9.041045) (abstract)
Commensurate-incommensurate phase transition of dense potassium simulated by machine-learned interatomic potential, L Zhao and HX Zong and XD Ding and J Sun and GJ Ackland, PHYSICAL REVIEW B, 100, 220101 (2019). (DOI: 10.1103/PhysRevB.100.220101) (abstract)
Thermal boundary resistance predictions with non-equilibrium Green's function and molecular dynamics simulations, YC Chu and JJ Shi and K Miao and Y Zhong and P Sarangapani and TS Fisher and G Klimeck and XL Ruan and T Kubis, APPLIED PHYSICS LETTERS, 115, 231601 (2019). (DOI: 10.1063/1.5125037) (abstract)
A flexible-molecule force field to model and study hexanitrohexaazaisowurtzitane (CL-20) - polymorphism under extreme conditions, X Bidault and S Chaudhuri, RSC ADVANCES, 9, 39649-39661 (2019). (DOI: 10.1039/c9ra07645j) (abstract)
Ab initio-informed phase-field modeling of dislocation core structures in equal-molar CoNiRu multi-principal element alloys, YQ Su and SZ Xu and IJ Beyerlein, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 084001 (2019). (DOI: 10.1088/1361-651X/ab3b62) (abstract)
On the conditions for ordered hexagonal mm2 Co3Pt, X Lu and DE Laughlin and JG Zhu, JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 491, 165570 (2019). (DOI: 10.1016/j.jmmm.2019.165570) (abstract)
Influence of solute hydrogen on the interaction of screw dislocations with vicinal twin boundaries in nickel, JQ Li and C Lu and LQ Pei and C Zhang and K Tieu, SCRIPTA MATERIALIA, 173, 115-119 (2019). (DOI: 10.1016/j.scriptamat.2019.08.010) (abstract)
Phase transformation induced plasticity in high-strength hexagonal close packed Co with stacking faults, RZ Su and D Neffati and JH Cho and Q Li and J Ding and HY Wang and Y Kulkarni and XH Zhang, SCRIPTA MATERIALIA, 173, 32-36 (2019). (DOI: 10.1016/j.scriptamat.2019.07.030) (abstract)
Surfactant stabilized bubbles flowing in a Newtonian fluid, E Rosenbaum and M Massoudi and K Dayal, MATHEMATICS AND MECHANICS OF SOLIDS, 24, 3823-3842 (2019). (DOI: 10.1177/1081286519854508) (abstract)
Atomistic simulation of the obstacle strengths of radiation-induced defects in an Fe-Ni-Cr austenitic stainless steel, J Hesterberg and R Smith and GS Was, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 085004 (2019). (DOI: 10.1088/1361-651X/ab40f9) (abstract)
Prediction of viscosity-density dependence of liquid methane plus n-butane plus n-pentane mixtures using the molecular dynamics method and empirical correlations, V Pisarev and N Kondratyuk, FLUID PHASE EQUILIBRIA, 501, 112273 (2019). (DOI: 10.1016/j.fluid.2019.112273) (abstract)
Effect of alkyl chain length on the wetting behavior of imidazolium based ionic liquids: A molecular dynamics study, S Bhattacharjee and S Khan, FLUID PHASE EQUILIBRIA, 501, 112253 (2019). (DOI: 10.1016/j.fluid.2019.112253) (abstract)
Insight into the viscosity enhancement ability of Ca(NO3)(2) on the binary molten nitrate salt: A molecular dynamics simulation study, HO Ni and J Wu and Z Sun and GM Lu and JG Yu, CHEMICAL ENGINEERING JOURNAL, 377, 120029 (2019). (DOI: 10.1016/j.cej.2018.09.190) (abstract)
Modelling defect evolution in irradiated graphite, Y Zhou and K Jolley and R Phillips and R Smith and HZ Wu, CARBON, 154, 192-202 (2019). (DOI: 10.1016/j.carbon.2019.07.092) (abstract)
A novel super-elastic carbon nanofiber with cup-stacked carbon nanocones and a screw dislocation, X Han and FT Xu and SY Duan and HF Zhan and YT Gu and GR Liu, CARBON, 154, 98-107 (2019). (DOI: 10.1016/j.carbon.2019.07.084) (abstract)
Thermal rectification of graphene on substrates with inhomogeneous stiffness, N Wei and SC Li and YY Zhang and JG Chen and Y Chen and JH Zhao, CARBON, 154, 81-89 (2019). (DOI: 10.1016/j.carbon.2019.07.088) (abstract)
The interactions between water molecules and C-S-H surfaces in loads- induced nanopores: A molecular dynamics study, SW Tang and HB A and JT Chen and WZ Yu and P Yu and E Chen and HY Deng and Z He, APPLIED SURFACE SCIENCE, 496, 143744 (2019). (DOI: 10.1016/j.apsusc.2019.143744) (abstract)
A numerical study on nanometric cutting mechanism of lutetium oxide single crystal, Y He and M Lai and FZ Fang, APPLIED SURFACE SCIENCE, 496, 143715 (2019). (DOI: 10.1016/j.apsusc.2019.143715) (abstract)
ReaxFF molecular dynamics simulation study of nanoelectrode lithography oxidation process on silicon (100) surface, RMM Hasan and O Politano and XC Luo, APPLIED SURFACE SCIENCE, 496, 143679 (2019). (DOI: 10.1016/j.apsusc.2019.143679) (abstract)
Effects of solidification defects on nanoscale mechanical properties of rapid directionally solidified Al-Cu Alloy: A large scale molecular dynamics study, A Mahata and MA Zaeem, JOURNAL OF CRYSTAL GROWTH, 527, 125255 (2019). (DOI: 10.1016/j.jcrysgro.2019.125255) (abstract)
MD study of C diffusion in WC/W interfaces observed in cemented carbides, E Edin and A Blomqvist and M Lattemann and W Luo and R Ahuja, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 85, 105054 (2019). (DOI: 10.1016/j.ijrmhm.2019.105054) (abstract)
The influence of surface defects on the low energy scattering of Ar ions from a Cu(111) surface, R Vidal and J Ferron and CI Meyer and VQ Riascos and F Bonetto, SURFACE SCIENCE, 690, 121482 (2019). (DOI: 10.1016/j.susc.2019.121482) (abstract)
Tuning the graphene mechanical anisotropy via defect engineering, BW Zheng and GX Gu, CARBON, 155, 697-705 (2019). (DOI: 10.1016/j.carbon.2019.09.008) (abstract)
Transferability in interatomic potentials for carbon, C de Tomas and A Aghajamali and JL Jones and DJ Lim and MJ Lopez and I Suarez-Martinez and NA Marks, CARBON, 155, 624-634 (2019). (DOI: 10.1016/j.carbon.2019.07.074) (abstract)
Facile large-area fabrication of highly selective and permeable few- layered graphene: A molecular dynamics study, YI Jhon and C Kim and YT Byun and JH Lee and YM Jhon, CARBON, 155, 369-378 (2019). (DOI: 10.1016/j.carbon.2019.08.082) (abstract)
Structural evolutions of small aromatic mixtures under extreme temperature conditions: Insights from ReaxFF molecular dynamics investigations, CY Jian and S Merchant and XN Zang and N Ferralis and JC Grossman, CARBON, 155, 309-319 (2019). (DOI: 10.1016/j.carbon.2019.08.048) (abstract)
Thermal transport in graphene-based layered materials: An analytical model validated with extensive molecular dynamics simulations, HS Qin and QX Pei and YL Liu and YW Zhang, CARBON, 155, 114-121 (2019). (DOI: 10.1016/j.carbon.2019.08.062) (abstract)
Atomistic insights into the effects of hydrogen bonds on the melting process and heat conduction of erythritol as a promising latent heat storage material, B Feng and LW Fan and Y Zeng and JY Ding and XF Shao, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 146, 106103 (2019). (DOI: 10.1016/j.ijthermalsci.2019.106103) (abstract)
Anisotropic mechanical behavior of gadolinia-doped ceria solid electrolytes under electromechanical coupling field using atomistic simulations, TY Guan and Y Sun and ZQ Yang and YH Jing and WF Guo, CERAMICS INTERNATIONAL, 45, 23355-23363 (2019). (DOI: 10.1016/j.ceramint.2019.08.035) (abstract)
Molecular dynamics simulation of structural changes in single crystalline silicon nitride nanomembrane, AK Shargh and N Abdolrahim, CERAMICS INTERNATIONAL, 45, 23070-23077 (2019). (DOI: 10.1016/j.ceramint.2019.07.355) (abstract)
Study on nanomechanical properties of 4H-SiC and 6H-SiC by molecular dynamics simulations, ZG Tian and XP Xu and F Jiang and J Lu and QF Luo and JM Lin, CERAMICS INTERNATIONAL, 45, 21998-22006 (2019). (DOI: 10.1016/j.ceramint.2019.07.214) (abstract)
Molecular dynamics study in the Ce0.9M0.1O1.95 (M = Gd, Sm) doped and co-doped CeO2 systems: Structure and oxygen diffusion, S Vives and D Ramel and C Meunier, CERAMICS INTERNATIONAL, 45, 21625-21634 (2019). (DOI: 10.1016/j.ceramint.2019.07.158) (abstract)
Effect of collagenase-gelatinase ratio on the mechanical properties of a collagen fibril: a combined Monte Carlo-molecular dynamics study, B Powell and DC Malaspina and I Szleifer and Y Dhaher, BIOMECHANICS AND MODELING IN MECHANOBIOLOGY, 18, 1809-1819 (2019). (DOI: 10.1007/s10237-019-01178-6) (abstract)
An embedded-atom method potential parameterized for sulfur-induced embrittlement of nickel, D Aksoy and R Dingreville and DE Spearot, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 085016 (2019). (DOI: 10.1088/1361-651X/ab4c48) (abstract)
Characterization of nucleation of methane hydrate crystals: Interfacial theory and molecular simulation, S Mirzaeifard and P Servio and AD Rey, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 557, 556-567 (2019). (DOI: 10.1016/j.jcis.2019.09.056) (abstract)
Investigation of interfacial thermal resistance of hybrid graphene/hexagonal boron nitride, AE Senturk and AS Oktem and AES Konukman, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 15, 727-737 (2019). (DOI: 10.1007/s10999-018-09440-y) (abstract)
Mechanical Properties of Interlocked-ring Polymers: A Molecular Dynamics Simulation Study, ZT Wu and JJ Zhou, CHINESE JOURNAL OF POLYMER SCIENCE, 37, 1298-1304 (2019). (DOI: 10.1007/s10118-019-2279-z) (abstract)
Understanding the lithium transport mechanism in Li(9)Cr(3)P(8)O(29)cathode material by molecular dynamics modeling, YX Luo and FP Gu and M Shui and J Shu, IONICS, 25, 5689-5696 (2019). (DOI: 10.1007/s11581-019-03148-5) (abstract)
Cellulose nanocrystal structure in the presence of salts, AA Moud and M Arjmand and J Liu and YF Yang and A Sanati-Nezhad and SH Hejazi, CELLULOSE, 26, 9387-9401 (2019). (DOI: 10.1007/s10570-019-02734-0) (abstract)
The interaction between grain boundary and tool geometry in nanocutting of a bi-crystal copper, ZF Wang and T Sun and HJ Zhang and G Li and ZQ Li and JJ Zhang and YD Yan and A Hartmaier, INTERNATIONAL JOURNAL OF EXTREME MANUFACTURING, 1, 045001 (2019). (DOI: 10.1088/2631-7990/ab4b68) (abstract)
MPI jobs within MPI jobs: A practical way of enabling task-level fault- tolerance in HPC workflows, JM Wozniak and M Dorier and R Ross and T Shu and T Kurc and L Tang and N Podhorszki and M Wolf, FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE, 101, 576-589 (2019). (DOI: 10.1016/j.future.2019.05.020) (abstract)
Machine learning for predicting thermodynamic properties of pure fluids and their mixtures, YB Liu and WX Hong and BY Cao, ENERGY, 188, 116091 (2019). (DOI: 10.1016/j.energy.2019.116091) (abstract)
How well do implicit solvation models represent intermolecular binding energies in organic-inorganic solutions?, BA Sorenson and SS Hong and HC Herbol and P Clancy, COMPUTATIONAL MATERIALS SCIENCE, 170, 109138 (2019). (DOI: 10.1016/j.commatsci.2019.109138) (abstract)
Self-assembled nanostructures in ionic liquids facilitate charge storage at electrified interfaces, XW Mao and P Brown and C Cervinka and G Hazell and H Li and YY Ren and D Chen and R Atkin and J Eastoe and I Grillo and AAH Padua and MFC Gomes and TA Hatton, NATURE MATERIALS, 18, 1350-+ (2019). (DOI: 10.1038/s41563-019-0449-6) (abstract)
Molecular dynamics simulation on evaporation enhancement of water and aqueous nano-films by the application of alternating electric field, HH Zhang and BB Wang and ZM Xu and XC Li and WM Yan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 145, 118735 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.118735) (abstract)
Thermal conductivity of molybdenum disulfide nanotube from molecular dynamics simulations, H Meng and DK Ma and XX Yu and LF Zhang and ZJ Sun and N Yang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 145, 118719 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.118719) (abstract)
Effect of grain boundary angle on the thermal conductivity of nanostructured bicrystal ZnO based on the molecular dynamics simulation method, YG Liu and YQ Bian and A Chernatynskiy and ZH Han, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 145, 118791 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.118791) (abstract)
Molecular dynamics study about the effects of random surface roughness on nanoscale boiling process, HQ Liu and XY Qin and S Ahmad and Q Tong and JY Zhao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 145, 118799 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.118799) (abstract)
Thermal transport properties at interface of fatty acid esters enhanced with carbon-based nanoadditives, S Hajilar and B Shafei, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 145, 118762 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.118762) (abstract)
Molecular investigation of sub-to-supercritical transition of hydrocarbon mixtures: Multi-component effect, S Chakraborty and L Qiao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 145, 118629 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.118629) (abstract)
Effects of tensile strain rate and grain size on the mechanical properties of nanocrystalline T-carbon, Y Wang and JC Lei and LC Bai and K Zhou and ZS Liu, COMPUTATIONAL MATERIALS SCIENCE, 170, 109188 (2019). (DOI: 10.1016/j.commatsci.2019.109188) (abstract)
Dislocation interactions during nanoindentation of nickel-graphene nanocomposites, VH Vardanyan and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 170, 109158 (2019). (DOI: 10.1016/j.commatsci.2019.109158) (abstract)
Atomistic modelling of the hypervelocity dynamics of shock-compressed graphite and impacted graphene armours, S Signetti and K Kang and NM Pugno and S Ryu, COMPUTATIONAL MATERIALS SCIENCE, 170, 109152 (2019). (DOI: 10.1016/j.commatsci.2019.109152) (abstract)
Molecular dynamics simulation of phase transformation of fused silica under nanoparticle impact: The influence of temperature and impact velocity, RQ Shen and QS Bai and YH Li and FH Zhang, COMPUTATIONAL MATERIALS SCIENCE, 170, 109169 (2019). (DOI: 10.1016/j.commatsci.2019.109169) (abstract)
Characterization and quantification of numerical errors in threshold displacement energy calculated by molecular dynamics in bcc-Fe, S Park and MJ Banisalman and T Oda, COMPUTATIONAL MATERIALS SCIENCE, 170, 109189 (2019). (DOI: 10.1016/j.commatsci.2019.109189) (abstract)
The early stage of the thermal pulse explosions of aluminum nanowires under different energy deposition levels, FW Lv and PA Liu and H Qi and JP Liu and RC Sun and WC Wang, COMPUTATIONAL MATERIALS SCIENCE, 170, 109142 (2019). (DOI: 10.1016/j.commatsci.2019.109142) (abstract)
Nanoscale indentation and scratching tests of single crystal sapphire using molecular dynamics simulation, WK Kim and DL Xi and BH Kim, COMPUTATIONAL MATERIALS SCIENCE, 170, 109195 (2019). (DOI: 10.1016/j.commatsci.2019.109195) (abstract)
Nanoscale contact behavior of (111) fcc metallic surfaces, M Khajehvand and H Seppanen and P Sepehrband, COMPUTATIONAL MATERIALS SCIENCE, 170, 109149 (2019). (DOI: 10.1016/j.commatsci.2019.109149) (abstract)
Research on mechanism of nanoscale cutting with arc trajectory for monocrystalline silicon based on molecular dynamics simulation, Q Kang and XD Fang and L Sun and JJ Ding and ZD Jiang, COMPUTATIONAL MATERIALS SCIENCE, 170, 109175 (2019). (DOI: 10.1016/j.commatsci.2019.109175) (abstract)
In silico study of alpha-gamma phase transformation in hexahydro-1,3,5-trinitro-1,3,5-triazine, K Josyula and Rahul and S De, COMPUTATIONAL MATERIALS SCIENCE, 170, 109180 (2019). (DOI: 10.1016/j.commatsci.2019.109180) (abstract)
Modeling of atomistic scale shear failure of Ag/MgO interface with misfit dislocation network, XQ Fu and LH Liang and YG Wei, COMPUTATIONAL MATERIALS SCIENCE, 170, 109151 (2019). (DOI: 10.1016/j.commatsci.2019.109151) (abstract)
Comprehensive molecular dynamics studies of the ballistic resistance of multilayer graphene-polymer composite, MAN Dewapriya and SA Meguid, COMPUTATIONAL MATERIALS SCIENCE, 170, 109171 (2019). (DOI: 10.1016/j.commatsci.2019.109171) (abstract)
Elastic properties of graphyne-based nanotubes, JM De Sousa and RA Bizao and VP Sousa and AL Aguiar and VR Coluci and NM Pugno and EC Girao and AG Souza and DS Galvao, COMPUTATIONAL MATERIALS SCIENCE, 170, 109153 (2019). (DOI: 10.1016/j.commatsci.2019.109153) (abstract)
Asymmetrical response of edge pyramidal dislocations in HCP zirconium under tension and compression: A molecular dynamics study, C Dai and P Saidi and LK Beland and ZW Yao and MR Daymond, COMPUTATIONAL MATERIALS SCIENCE, 170, 109183 (2019). (DOI: 10.1016/j.commatsci.2019.109183) (abstract)
Determining phase transition using potential energy distribution and surface energy of Pd nanoparticles, M Azadeh and M Kateb and P Marashi, COMPUTATIONAL MATERIALS SCIENCE, 170, 109187 (2019). (DOI: 10.1016/j.commatsci.2019.109187) (abstract)
Understanding diffraction patterns of glassy, liquid and amorphous materials via persistent homology analyses, Y Onodera and S Kohara and S Tahara and A Masuno and H Inoue and M Shiga and A Hirata and K Tsuchiya and Y Hiraoka and I Obayashi and K Ohara and A Mizuno and O Sakata, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 127, 853-863 (2019). (DOI: 10.2109/jcersj2.19143) (abstract)
Modeling dislocations with arbitrary character angle in face-centered cubic transition metals using the phase-field dislocation dynamics method with full anisotropic elasticity, SZ Xu and YQ Su and IJ Beyerlein, MECHANICS OF MATERIALS, 139, 103200 (2019). (DOI: 10.1016/j.mechmat.2019.103200) (abstract)
Effects of crystalline orientation, twin boundary and stacking fault on the crack-tip behavior of a mode I crack in nanocrystalline titanium, J Cai and CW Mi and Q Deng and CY Zheng, MECHANICS OF MATERIALS, 139 (2019). (DOI: 10.1016/j.mechmat.2019.103205) (abstract)
Nanotechnology enabled design of a structural material with extreme strength as well as thermal and electrical properties, M Rajagopalan and KA Darling and C Kale and SA Turnage and RK Koju and BC Hornbuckle and Y Mishin and KN Solanki, MATERIALS TODAY, 31, 10-20 (2019). (DOI: 10.1016/j.mattod.2019.09.024) (abstract)
Langevin dynamics with energy dissipation on periodic lattice structures modeling as an equivalent two-body method for atom-surface interactions, DD Zeng and C Liu and JZ Jiang and J Fan, MATERIALS RESEARCH EXPRESS, 6, 125507 (2019). (DOI: 10.1088/2053-1591/ab550f) (abstract)
Spectrum of grain boundary segregation energies in a polycrystal, M Wagih and CA Schuh, ACTA MATERIALIA, 181, 228-237 (2019). (DOI: 10.1016/j.actamat.2019.09.034) (abstract)
Misorientation dependence grain boundary complexions in <111> symmetric tilt Al grain boundaries, P Parajuli and D Romeu and V Hounkpati and R Mendoza-Cruz and J Chen and MJ Yacaman and J Flowers and A Ponce, ACTA MATERIALIA, 181, 216-227 (2019). (DOI: 10.1016/j.actamat.2019.09.010) (abstract)
Electron beam induced rejuvenation in a metallic glass film during in- situ TEM tensile straining, C Ebner and J Rajagopalan and C Lekka and C Rentenberger, ACTA MATERIALIA, 181, 148-159 (2019). (DOI: 10.1016/j.actamat.2019.09.033) (abstract)
Defect production and segregation induced by collision cascades in U-10Zr alloy, N Zhou and FC Wu and YB Zhu and XZ Li and Q Wu and HA Wu, JOURNAL OF NUCLEAR MATERIALS, 526, 151769 (2019). (DOI: 10.1016/j.jnucmat.2019.151769) (abstract)
Thermodynamics and kinetics of intrinsic point defects in plutonium dioxides, LF Wang and B Sun and HF Liu and DY Lin and HF Song, JOURNAL OF NUCLEAR MATERIALS, 526, 151762 (2019). (DOI: 10.1016/j.jnucmat.2019.151762) (abstract)
Molecular dynamics-based simulations to study crack tip interaction with symmetrical and asymmetrical tilt grain boundaries in Zr, D Singh and A Parashar and A Kedharnath and R Kapoor and A Sarkar, JOURNAL OF NUCLEAR MATERIALS, 526, 151739 (2019). (DOI: 10.1016/j.jnucmat.2019.151739) (abstract)
Modeling the effects of helium-vacancy clusters on the stress-strain response of a grain boundary in iron by a mechanistic finite element approach informed by molecular dynamics data, BN Nguyen and RJ Kurtz and F Gao, JOURNAL OF NUCLEAR MATERIALS, 526, 151766 (2019). (DOI: 10.1016/j.jnucmat.2019.151766) (abstract)
Molecular Dynamics Investigation of Nanometric Cutting of Single- Crystal Silicon Using a Blunt Tool, SNA Kalkhoran and M Vahdati and JW Yan, JOM, 71, 4296-4304 (2019). (DOI: 10.1007/s11837-019-03671-w) (abstract)
Understanding Polymorph Selection of Sulfamerazine in Solution, CX Liu and FJ Cao and SA Kulkarni and GPF Wood and EE Santiso, CRYSTAL GROWTH & DESIGN, 19, 6925-6934 (2019). (DOI: 10.1021/acs.cgd.9b00576) (abstract)
Transport of polymer-modified nanoparticles in nanochannels coated with polymers, LJ Li and QQ Cao and H Liu and ZQ Gu and Y Yu and FL Huang and CC Zuo, RSC ADVANCES, 9, 38944-38951 (2019). (DOI: 10.1039/c9ra08365k) (abstract)
Multiscale simulation of asphaltene deposition in pipeline flows, I Moncayo-Riascos and J De Leon and JA Garcia-Martinez and I Garcia-Cruz and C Lira-Galeana, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 183, 106376 (2019). (DOI: 10.1016/j.petrol.2019.106376) (abstract)
Atomistic study of fracture behavior of metallic glass fiber reinforced metal-matrix nanocomposite during bending creep deformation process, KV Reddy and S Pal, INTERNATIONAL JOURNAL OF MATERIALS RESEARCH, 110, 1142-1149 (2019). (DOI: 10.3139/146.111841) (abstract)
Sub-nanoscale polishing of single crystal diamond(100) and the chemical behavior of nanoparticles during the polishing process, S Yuan and XG Guo and JX Huang and MG Lu and ZJ Jin and RK Kang and DM Guo, DIAMOND AND RELATED MATERIALS, 100, 107528 (2019). (DOI: 10.1016/j.diamond.2019.107528) (abstract)
Interfacial friction properties in diamond polishing process and its molecular dynamic analysis, ZY Shi and ZJ Jin and XG Guo and XL Shi and J Guo, DIAMOND AND RELATED MATERIALS, 100, 107546 (2019). (DOI: 10.1016/j.diamond.2019.107546) (abstract)
Modified embedded-atom method interatomic potential for the Mg-Zn-Ca ternary system, HS Jang and D Seol and BJ Lee, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 67, 101674 (2019). (DOI: 10.1016/j.calphad.2019.101674) (abstract)
Tackling the Limitations of Copolymeric Small Interfering RNA Delivery Agents by a Combined Experimental-Computational Approach, I Tabujew and M Heidari and C Freidel and M Helm and L Tebbe and U Wolfrum and K Nagel-Wolfrum and K Koynov and P Biehl and FH Schacher and R Potestio and K Peneva, BIOMACROMOLECULES, 20, 4389-4406 (2019). (DOI: 10.1021/acs.biomac.9b01061) (abstract)
Glassy NiTi produced with different cooling times: Structural investigation using molecular dynamics simulations, R Arifin and M Malyadi and Munaji and GA Buntoro and AMB Nurcahyo and Ridwan and Darminto and N Johari and A Selamat, RESULTS IN PHYSICS, 15, 102545 (2019). (DOI: 10.1016/j.rinp.2019.102545) (abstract)
Influence of silver inclusions on the mechanical behavior of Cu-Ag nanocomposite during nanoindentation: Molecular dynamics study, S Abdeslam, RESULTS IN PHYSICS, 15, 102672 (2019). (DOI: 10.1016/j.rinp.2019.102672) (abstract)
Accelerated relaxation in disordered solids under cyclic loading with alternating shear orientation, NV Priezjev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 525, 119683 (2019). (DOI: 10.1016/j.jnoncrysol.2019.119683) (abstract)
Alumina effect on the structure and properties of calcium aluminosilicate in the percalcic region: A molecular dynamics investigation, A Atila and E Ghardi and A Hasnaoui and S Ouaskit, JOURNAL OF NON-CRYSTALLINE SOLIDS, 525, 119470 (2019). (DOI: 10.1016/j.jnoncrysol.2019.119470) (abstract)
Water Desalination with Two-Dimensional Metal-Organic Framework Membranes, ZL Cao and V Liu and AB Farimani, NANO LETTERS, 19, 8638-8643 (2019). (DOI: 10.1021/acs.nanolett.9b03225) (abstract)
Scaling-Up Simulations of Diffusion in Microporous Materials, G Pireddu and FG Pazzona and P Demontis and MA Zaluska-Kotur, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 6931-6943 (2019). (DOI: 10.1021/acs.jctc.9b00801) (abstract)
Size effect in molecular dynamics simulation of nucleation process during solidification of pure metals: investigating modified embedded atom method interatomic potentials (vol 27, 085015, 2019), A Mahata and MA Zaeem, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 019601 (2019). (DOI: 10.1088/1361-651X/ab55d4) (abstract)
Structural and elastic properties of amorphous carbon from simulated quenching at low rates, R Jana and D Savio and VL Deringer and L Pastewka, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 085009 (2019). (DOI: 10.1088/1361-651X/ab45da) (abstract)
Solute/screw dislocation interaction energy parameter for strengthening in bcc dilute to high entropy alloys, A Ghafarollahi and F Maresca and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 085011 (2019). (DOI: 10.1088/1361-651X/ab4969) (abstract)
Simulation of defects formation in nanotubes under ion irradiation, AA Shemukhin and AV Stepanov and AV Nazarov and YV Balakshin, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 460, 230-233 (2019). (DOI: 10.1016/j.nimb.2019.03.055) (abstract)
Exploring Complex Brain-Simulation Workloads on Multi-GPU Deployments, MA van der Vlag and G Smaragdos and Z Al-Ars and C Strydis, ACM TRANSACTIONS ON ARCHITECTURE AND CODE OPTIMIZATION, 16, 53 (2019). (DOI: 10.1145/3371235) (abstract)
Investigating the influence of the side-chain pendants of perfluorosulfonic acid membranes in a PEMFC by molecular dynamics simulations, SH Kwon and H Kang and JH Lee and S Shim and J Lee and DS Lee and CM Kim and SG Lee, MATERIALS TODAY COMMUNICATIONS, 21, 100625 (2019). (DOI: 10.1016/j.mtcomm.2019.100625) (abstract)
Propagation of Holes and Electrons in Metal-Organic Frameworks, M Kriebel and M Hennemann and FR Beierlein and DD Medina and T Bein and T Clark, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 59, 5057-5064 (2019). (DOI: 10.1021/acs.jcim.9b00461) (abstract)
Stress wave velocity in soils: Apparent grain-size effect and optimum input frequencies, TT Dutta and M Otsubo and R Kuwano and C O'Sullivan, GEOTECHNIQUE LETTERS, 9, 340-347 (2019). (DOI: 10.1680/jgele.18.00219) (abstract)
Composite super-moire lattices in double-aligned graphene heterostructures, ZH Wang and YB Wang and J Yin and E Tovari and Y Yang and L Lin and M Holwill and J Birkbeck and DJ Perello and SG Xu and J Zultak and RV Gorbachev and AV Kretinin and T Taniguchi and K Watanabe and SV Morozov and M Andelkovic and SP Milovanovic and L Covaci and FM Peeters and A Mishchenko and AK Geim and KS Novoselov and VI Fal'ko and A Knothe and CR Woods, SCIENCE ADVANCES, 5, eaay8897 (2019). (DOI: 10.1126/sciadv.aay8897) (abstract)
Study of Thermal Conductivity of Germanene Based on the Equilibrium and Non-Equilibrium Molecular Dynamics, HK Dong and XM Xiu and LB Shi, RARE METAL MATERIALS AND ENGINEERING, 48, 3990-3996 (2019). (abstract)
Effect of microstructure on crack behavior in nanocrystalline nickel using molecular dynamics simulation, M Moradi and GH Farrahi and M Chamani, THEORETICAL AND APPLIED FRACTURE MECHANICS, 104, 102390 (2019). (DOI: 10.1016/j.tafmec.2019.102390) (abstract)
Spectral. Control of Thermal' Boundary Conductance *between Copper and Carbon Crystals by Self-Assembled Monolayers, SW Hung and SQ Hu and J Shiomi, ACS APPLIED ELECTRONIC MATERIALS, 1, 2594-2601 (2019). (DOI: 10.1021/acsaelm.9b00587) (abstract)
Particle-based modeling and meshless simulation of flows with smoothed particle hydrodynamics, F Sofos and A Liakopoulos and TE Karakasidis, GLOBAL NEST JOURNAL, 21, 513-518 (2019). (DOI: 10.30955/gnj.003052) (abstract)
NUFEB: A massively parallel simulator for individual-based modelling of microbial communities, BW Li and D Taniguchi and JP Gedara and V Gogulancea and R Gonzalez-Cabaleiro and JJ Chen and AS McGough and ID Ofiteru and TP Curtis and P Zuliani, PLOS COMPUTATIONAL BIOLOGY, 15, e1007125 (2019). (DOI: 10.1371/journal.pcbi.1007125) (abstract)
Self-Propelled Janus Microdimer Swimmers under a Rotating Magnetic Field, SM Yu and NZ Ma and H Yu and HR Sun and XC Chang and ZG Wu and JX Deng and SQ Zhao and WY Wang and GY Zhang and WW Zhang and QS Zhao and TL Li, NANOMATERIALS, 9, 1672 (2019). (DOI: 10.3390/nano9121672) (abstract)
Inapparent Strengthening Effect of Twin Interface in Cu/Pd Multilayered Films with a Large Lattice Mismatch, SY Weng and X Chen and X Yue and T Fu and XH Peng, NANOMATERIALS, 9, 1778 (2019). (DOI: 10.3390/nano9121778) (abstract)
Comparative Molecular Immunological Activity of Physiological Metal Oxide Nanoparticle and its Anticancer Peptide and RNA Complexes, RK DeLong and J Comer and EN Mathew and M Jaberi-Douraki, NANOMATERIALS, 9, 1670 (2019). (DOI: 10.3390/nano9121670) (abstract)
Structural and atomic displacement evaluations of Aluminium nanoparticle in thermal annealing treatment: an insight through molecular dynamic simulations, RC Sun and PG Liu and H Qi and WC Wang and FW Lv and JP Liu, MATERIALS RESEARCH EXPRESS, 6, 1250b9 (2019). (DOI: 10.1088/2053-1591/ab609b) (abstract)
Vertically twinned aluminum nano-pillars under tensile loading: a molecular dynamics study, MM Rahman and N Sakib and AKM Ashikuzzaman and F Alam, MATERIALS RESEARCH EXPRESS, 6, 1250b4 (2019). (DOI: 10.1088/2053-1591/ab61bb) (abstract)
Stacks of Azobenzene Stars: Self-Assembly Scenario and Stabilising Forces Quantified in Computer Modelling, V Savchenko and M Koch and AS Pavlov and M Saphiannikova and O Guskova, MOLECULES, 24, 4387 (2019). (DOI: 10.3390/molecules24234387) (abstract)
Anisotropic mechanical behavior of two dimensional silicon carbide: effect of temperature and vacancy defects, ASMJ Islam and S Islam and N Ferdous and J Park and AG Bhuiyan and A Hashimoto, MATERIALS RESEARCH EXPRESS, 6, 125073 (2019). (DOI: 10.1088/2053-1591/ab5a96) (abstract)
FastNBL: fast neighbor lists establishment for molecular dynamics simulation based on bitwise operations (vol 457, pg 235, 2020), K Li and SG Li and S Huang and YF Chen and YQ Zhang, JOURNAL OF SUPERCOMPUTING, 75, 8339-8340 (2019). (DOI: 10.1007/s11227-019-02956-w) (abstract)
Entropy-Induced Separation of Binary Semiflexible Ring Polymer Mixtures in Spherical Confinement, XL Zhou and FC Guo and K Li and LL He and LX Zhang, POLYMERS, 11, 1992 (2019). (DOI: 10.3390/polym11121992) (abstract)
Atomic Study on Tension Behaviors of Sub-10 nm NanoPolycrystalline Cu- Ta Alloy, WB Li and X Wang and LB Gao and Y Lu and WD Wang, MATERIALS, 12, 3913 (2019). (DOI: 10.3390/ma12233913) (abstract)
The Study of Nanoindentation of Atomically Flat GaAs Surface using the Tip of Atomic-Force Microscope, ND Prasolov and IA Ermakov and AA Gutkin and VA Solov'ev and LM Dorogin and SG Konnikov and PN Brunkov, SEMICONDUCTORS, 53, 2110-2114 (2019). (DOI: 10.1134/S1063782619120224) (abstract)
Inhibition Effect of Kinetic Hydrate Inhibitors on the Growth of Methane Hydrate in Gas-Liquid Phase Separation State, LW Cheng and LM Wang and Z Li and B Liu and GJ Chen, ENERGIES, 12, 4482 (2019). (DOI: 10.3390/en12234482) (abstract)
Molecular Dynamics (MD) Simulation of Zwitterion-Functionalized PMMA with Hydrophilic and Antifouling Surface Characteristics, P Vousoughi and MR Moghbeli and SJ Nikkhah, MACROMOLECULAR RESEARCH, 27, 1200-1209 (2019). (DOI: 10.1007/s13233-019-7163-8) (abstract)
Influence of point and linear defects on thermal and mechanical properties of germanium nanowire: a molecular dynamics study, M Abdollahi and J Davoodi and M Mohammadi, MATERIALS RESEARCH EXPRESS, 6, 1250j4 (2019). (DOI: 10.1088/2053-1591/ab5e47) (abstract)
Molecular Refraction and Nonlinear Refractive Index of Supercritical Carbon Dioxide under Clustering Conditions, EI Mareev and VA Aleshkevich and FV Potemkin and NV Minaev and VM Gordienko, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 13, 1214-1219 (2019). (DOI: 10.1134/S1990793119070261) (abstract)
Effect of dynamic oscillation shear flow intensity on the mechanical and morphological properties of high-density polyethylene: An integrated experimental and molecular dynamics simulation study, T Liu and W Li and LW Li and XF Peng and TR Kuang, POLYMER TESTING, 80, 106122 (2019). (DOI: 10.1016/j.polymertesting.2019.106122) (abstract)
Mean Free Path of Gas Molecules in Organic Nanochannels Using Molecular Simulations, S Baek and IY Akkutlu, SPE JOURNAL, 24, 2555-2573 (2019). (abstract)
Transient evaporation of water thin film over nanostructured graphene, S Srinivasan and SR Das and G Balasubramanian, APPLIED SURFACE SCIENCE, 495, 143545 (2019). (DOI: 10.1016/j.apsusc.2019.143545) (abstract)
Investigation of the surfactant effects on oil-water separation on nano-crystalline titanium dioxide substrate using molecular dynamics simulation, KH Babazadeh and M Foroutan, APPLIED SURFACE SCIENCE, 495, 143628 (2019). (DOI: 10.1016/j.apsusc.2019.143628) (abstract)
Relating Tribological Performance and Tribofilm Formation to the Adsorption Strength of Surface-Active Precursors, AM Khan and HX Wu and Q Ma and YW Chung and QJN Wang, TRIBOLOGY LETTERS, 68, 6 (2019). (DOI: 10.1007/s11249-019-1249-5) (abstract)
Transport of probe particles in a polymer network: effects of probe size, network rigidity and probe-polymer interaction, P Kumar and L Theeyancheri and S Chaki and R Chakrabarti, SOFT MATTER, 15, 8992-9002 (2019). (DOI: 10.1039/c9sm01822k) (abstract)
Stress generation during anisotropic lithiation in silicon nanopillar electrodes: A reactive force field study, LX Cao and H Yang and FF Fan, PHYSICS LETTERS A, 383, 125955 (2019). (DOI: 10.1016/j.physleta.2019.125955) (abstract)
Incorporating long-range physics in atomic-scale machine learning, A Grisafi and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 151, 204105 (2019). (DOI: 10.1063/1.5128375) (abstract)
The unexpected effect of vacancies and wrinkling on the electronic properties of MoS2 layers, FR Negreiros and GJ Soldano and S Fuentes and T Zepeda and M Jose-Yacaman and MM Mariscal, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 24731-24739 (2019). (DOI: 10.1039/c9cp04347k) (abstract)
Competition of individual domain folding with inter-domain interaction in WW domain engineered repeat proteins, K Dave and AG Gasic and MS Cheung and M Gruebele, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 24393-24405 (2019). (DOI: 10.1039/c8cp07775d) (abstract)
Optimising oxygen diffusion in non-cubic, non-dilute perovskite oxides based on BiFeO3, HW Zhang and RA De Souza, JOURNAL OF MATERIALS CHEMISTRY A, 7, 25274-25278 (2019). (DOI: 10.1039/c9ta08980b) (abstract)
Role of Nitrogen on the Mechanical Properties of the Novel Carbon Nitride Nanothreads, ZQ Zheng and HF Zhan and YH Nie and X Xu and YT Gu, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 28977-28984 (2019). (DOI: 10.1021/acs.jpcc.9b07441) (abstract)
Nucleation and Growth of Cavities in Hydrated Nafion Membranes under Tensile Strain: A Molecular Dynamics Study, W Goncalves and T Mabuchi and T Tokumasu, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 28958-28968 (2019). (DOI: 10.1021/acs.jpcc.9b07101) (abstract)
Multiscale modelling of strain-resistance behaviour for graphene rubber composites under large deformation, L Yuan and XF Yao and H Yang, NANOSCALE, 11, 21554-21568 (2019). (DOI: 10.1039/c9nr05036a) (abstract)
Wetting and recovery of nano-patterned surfaces beyond the classical picture, S Marchio and S Meloni and A Giacomello and CM Casciola, NANOSCALE, 11, 21458-21470 (2019). (DOI: 10.1039/c9nr05105h) (abstract)
Mechanical properties of hydrogenated amorphous silicon (a-Si:H) particles, TZ Jiang and F Khabaz and A Marne and CL Wu and R Gearba and R Bodepudi and RT Bonnecaze and KM Liechti and BA Korgel, JOURNAL OF APPLIED PHYSICS, 126, 204303 (2019). (DOI: 10.1063/1.5117282) (abstract)
Chiral Fe nanotubes with both negative Poisson's ratio and Poynting's effect. Atomistic simulation, IA Bryukhanov and VA Gorodtsov and DS Lisovenko, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 475304 (2019). (DOI: 10.1088/1361-648X/ab3a04) (abstract)
Role of electron-phonon coupling in thermal conductivity of metallic nanofluids, DX Song and YF Zhang and WG Ma and X Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 52, 485302 (2019). (DOI: 10.1088/1361-6463/ab3aac) (abstract)
Dynamics of graphene/Al interfaces using COMB3 potentials, DF Zhang and AF Fonseca and T Liang and SR Phillpot and SB Sinnott, PHYSICAL REVIEW MATERIALS, 3, 114002 (2019). (DOI: 10.1103/PhysRevMaterials.3.114002) (abstract)
Sr-induced dipole scatter in BaxSr1-xTiO3: Insights from a transferable-bond valence-based interatomic potential, RB Wexler and YB Qi and AM Rappe, PHYSICAL REVIEW B, 100, 174109 (2019). (DOI: 10.1103/PhysRevB.100.174109) (abstract)
Carbons with Regular Pore Geometry Yield Fundamental Insights into Supercapacitor Charge Storage, YM Liu and C Merlet and B Smit, ACS CENTRAL SCIENCE, 5, 1813-1823 (2019). (DOI: 10.1021/acscentsci.9b00800) (abstract)
Nonequilibrium Theory of Epigenomic Microphase Separation in the Cell Nucleus, D Michieletto and D Coli and D Marenduzzo and E Orlandini, PHYSICAL REVIEW LETTERS, 123, 228101 (2019). (DOI: 10.1103/PhysRevLett.123.228101) (abstract)
Motility-Induced Temperature Difference in Coexisting Phases, S Mandal and B Liebchen and H Lowen, PHYSICAL REVIEW LETTERS, 123, 228001 (2019). (DOI: 10.1103/PhysRevLett.123.228001) (abstract)
Magnetic polymer models for epigenetics-driven chromosome folding, D Coli and E Orlandini and D Michieletto and D Marenduzzo, PHYSICAL REVIEW E, 100, 052410 (2019). (DOI: 10.1103/PhysRevE.100.052410) (abstract)
Strain-Adaptive Self-Assembled Networks of Linear-Bottlebrush-Linear Copolymers, HY Liang and ZL Wang and AV Dobrynin, MACROMOLECULES, 52, 8617-8624 (2019). (DOI: 10.1021/acs.macromol.9b01859) (abstract)
Stress Relaxation in Highly Oriented Melts of Entangled Polymers, TC O'Connor and A Hopkins and MO Robbins, MACROMOLECULES, 52, 8540-8550 (2019). (DOI: 10.1021/acs.macromol.9b01161) (abstract)
Mechanistic insight into the improved Li ion conductivity of solid polymer electrolytes, S Patra and P Thakur and B Soman and AB Puthirath and PM Ajayan and S Mogurampelly and VK Chethan and TN Narayanan, RSC ADVANCES, 9, 38646-38657 (2019). (DOI: 10.1039/c9ra08003a) (abstract)
Molecular dynamics characterization of the water-methane, ethane, and propane gas mixture interfaces, S Mirzaeifard and P Servio and AD Rey, CHEMICAL ENGINEERING SCIENCE, 208, 114769 (2019). (DOI: 10.1016/j.ces.2019.01.051) (abstract)
Estimation of TiO2-FeO-Na2O slag viscosity through molecular dynamics simulations for an energy efficient ilmenite smelting process, Y Kim and H Park, SCIENTIFIC REPORTS, 9, 17338 (2019). (DOI: 10.1038/s41598-019-53961-1) (abstract)
Anomalous behavior and structure of a liquid of particles interacting through the harmonic-repulsive pair potential near the crystallization transition, VA Levashov and R Ryltsev and N Chtchelkatchev, SOFT MATTER, 15, 8840-8854 (2019). (DOI: 10.1039/c9sm01475f) (abstract)
Molecular dynamics simulation of microscopic friction mechanisms of amorphous polyethylene, SP Zhan and HP Xu and HT Duan and L Pan and D Jia and JS Tu and L Liu and J Li, SOFT MATTER, 15, 8827-8839 (2019). (DOI: 10.1039/c9sm01533g) (abstract)
The hierarchical emergence of worm-like chain behaviour from globular domain polymer chains, BS Hanson and D Head and L Dougan, SOFT MATTER, 15, 8778-8789 (2019). (DOI: 10.1039/c9sm01656b) (abstract)
Elucidating the formation of Al-NBO bonds, Al-O-Al linkages and clusters in alkaline-earth aluminosilicate glasses based on molecular dynamics simulations, S Ganisetti and A Gaddam and R Kumar and S Balaji and GC Mather and MJ Pascual and M Fabian and R Siegel and J Senker and VV Kharton and J Guenole and NMA Krishnan and JMF Ferreira and AR Allu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 23966-23977 (2019). (DOI: 10.1039/c9cp04332b) (abstract)
Water Diffusion in Wiggling Graphene Membranes, W Cao and J Wang and M Ma, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 7251-7258 (2019). (DOI: 10.1021/acs.jpclett.9b02774) (abstract)
Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields, D Furman and DJ Wales, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 7215-7223 (2019). (DOI: 10.1021/acs.jpclett.9b02810) (abstract)
Single-chain folding of a quenched isotactic polypropylene chain through united atom molecular dynamics simulations, K Hagita and S Fujiwara, POLYMER, 183, 121861 (2019). (DOI: 10.1016/j.polymer.2019.121861) (abstract)
Atomistic-scale insights into the crosslinking of polyethylene induced by peroxides, D Akbarian and H Hamedi and B Damirchi and DE Yilmaz and K Penrod and WHH Woodward and J Moore and MT Lanagan and ACT van Duin, POLYMER, 183, 121901 (2019). (DOI: 10.1016/j.polymer.2019.121901) (abstract)
Effect of Local Terrace on Structure and Mechanics of Graphene Grain Boundary, Y Chen and XR Wang and YL Liu and H Xiao and X Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 28460-28468 (2019). (DOI: 10.1021/acs.jpcc.9b08674) (abstract)
CO2 Capture on Functionalized Calixarenes: A Computational Study, JH Hymel and J Townsend and KD Vogiatzis, JOURNAL OF PHYSICAL CHEMISTRY A, 123, 10116-10122 (2019). (DOI: 10.1021/acs.jpca.9b08670) (abstract)
Dielectric Decrement for Aqueous NaCl Solutions: Effect of Ionic Charge Scaling in Nonpolarizable Water Force Fields, S Seal and K Doblhoff- Dier and J Meyer, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 9912-9921 (2019). (DOI: 10.1021/acs.jpcb.9b07916) (abstract)
Proton irradiation of graphene: insights from atomistic modeling, T Shi and Q Peng and ZT Bai and F Gao and I Jovanovic, NANOSCALE, 11, 20754-20765 (2019). (DOI: 10.1039/c9nr06502d) (abstract)
A mechanism for anomalous transport in chiral active liquids, ZH Liao and M Han and M Fruchart and V Vitelli and S Vaikuntanathan, JOURNAL OF CHEMICAL PHYSICS, 151, 194108 (2019). (DOI: 10.1063/1.5126962) (abstract)
Prediction of Kapitza resistance at fluid-solid interfaces, S Alosious and SK Kannam and SP Sathian and BD Todd, JOURNAL OF CHEMICAL PHYSICS, 151, 194502 (2019). (DOI: 10.1063/1.5126887) (abstract)
Viscoelastic and dynamic properties of polymer grafted nanocomposites with high glass transition temperature graft chains, W Peng and R Ranganathan and P Keblinski and P Akcora and R Ozisik, JOURNAL OF APPLIED PHYSICS, 126, 195102 (2019). (DOI: 10.1063/1.5119694) (abstract)
Strong thermal conductivity dependence on arsenic-vacancy complex formation in arsenic-doped silicon, YJ Lee and GS Hwang, JOURNAL OF APPLIED PHYSICS, 126, 195104 (2019). (DOI: 10.1063/1.5126160) (abstract)
Constitutive Model for Time-Dependent Flows of Shear-Thickening Suspensions, JJJ Gillissen and C Ness and JD Peterson and HJ Wilson and ME Cates, PHYSICAL REVIEW LETTERS, 123, 214504 (2019). (DOI: 10.1103/PhysRevLett.123.214504) (abstract)
Seeding approach to bubble nucleation in superheated Lennard-Jones fluids, P Rosales-Pelaez and MI Garcia-Cid and C Valeriani and C Vega and E Sanz, PHYSICAL REVIEW E, 100, 052609 (2019). (DOI: 10.1103/PhysRevE.100.052609) (abstract)
Effect of alkane chain length on tribological properties of straight chain alkane liquid film, ZH Zhang and XD Yu and HP Li and K Han, ACTA PHYSICA SINICA, 68, 228101 (2019). (DOI: 10.7498/aps.68.20190740) (abstract)
Role of Solvation on Diffusion of Ions in Diblock Copolymers: Understanding the Molecular Weight Effect through Modeling, Y Seo and KH Shen and JR Brown and LM Hall, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 141, 18455-18466 (2019). (DOI: 10.1021/jacs.9b07227) (abstract)
Distribution and Mobility of Crude Oil-Brine in Clay Mesopores: Insights from Molecular Dynamics Simulations, LH Zhang and XC Lu and XD Liu and Q Li and YX Cheng and QF Hou and JG Cai, LANGMUIR, 35, 14818-14832 (2019). (DOI: 10.1021/acs.langmuir.9b02925) (abstract)
Colloidal hydrodynamics of biological cells: A frontier spanning two fields, AJ Maheshwari and AM Sunol and E Gonzalez and D Endy and RN Zia, PHYSICAL REVIEW FLUIDS, 4, 110506 (2019). (DOI: 10.1103/PhysRevFluids.4.110506) (abstract)
Hybrid neural network potential for multilayer graphene, MJ Wen and EB Tadmor, PHYSICAL REVIEW B, 100, 195419 (2019). (DOI: 10.1103/PhysRevB.100.195419) (abstract)
Enhanced fluctuation for pinned surface nanobubbles, ZJ Guo and XR Zhang, PHYSICAL REVIEW E, 100, 052803 (2019). (DOI: 10.1103/PhysRevE.100.052803) (abstract)
Fast, accurate, and transferable many-body interatomic potentials by symbolic regression, A Hernandez and A Balasubramanian and FL Yuan and SAM Mason and T Mueller, NPJ COMPUTATIONAL MATERIALS, 5, 112 (2019). (DOI: 10.1038/s41524-019-0249-1) (abstract)
Development of force fields for binary systems: Application to a dimethylsulfoxide (DMSO) - Oxygen mixture, GD Belletti and E Schulte and E Colombo and W Schmickler and P Quaino, CHEMICAL PHYSICS LETTERS, 735, 136778 (2019). (DOI: 10.1016/j.cplett.2019.136778) (abstract)
Embedded atom potential for Sm-Co compounds obtained by force- matching, AN Sobolev and OA Golovnia and AG Popov, JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 490, 165468 (2019). (DOI: 10.1016/j.jmmm.2019.165468) (abstract)
Recoverability of a gigahertz rotation-translation nanoconvertor with hydrogenated deformable rotor at room temperature, B Song and J Shi and CW Hu and JB Wang and K Cai and C Zhang, NANOTECHNOLOGY, 30, 465301 (2019). (DOI: 10.1088/1361-6528/ab3b7c) (abstract)
Ionic liquid gated 2D-CAP membrane for highly efficient CO2/N-2 and CO2/CH4 separation, WS Wang and QG Hou and K Gong and YG Yan and J Zhang, APPLIED SURFACE SCIENCE, 494, 477-483 (2019). (DOI: 10.1016/j.apsusc.2019.07.060) (abstract)
Molecular dynamics study on water vapor condensation and infiltration characteristics in nanopores with tunable wettability, HW Hu and Q Li and S Liu and TY Fang, APPLIED SURFACE SCIENCE, 494, 249-258 (2019). (DOI: 10.1016/j.apsusc.2019.07.132) (abstract)
Oil extraction mechanism in CO2 flooding from rough surface: Molecular dynamics simulation, TM Fang and YN Zhang and R Ma and YG Yan and CL Dai and J Zhang, APPLIED SURFACE SCIENCE, 494, 80-86 (2019). (DOI: 10.1016/j.apsusc.2019.07.190) (abstract)
Multiscale modeling of interfacial mechanical behaviours of SiC/Mg nanocomposites, X Zhou and WM Bu and SY Song and F Sansoz and XR Huang, MATERIALS & DESIGN, 182, 108093 (2019). (DOI: 10.1016/j.matdes.2019.108093) (abstract)
Molecular insights into the behaviour of bile salts at interfaces: a key to their role in lipid digestion, O Pabois and CD Lorenz and RD Harvey and I Grillo and MML Grundy and PJ Wilde and Y Gerelli and CA Dreiss, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 556, 266-277 (2019). (DOI: 10.1016/j.jcis.2019.08.010) (abstract)
Liquid-liquid phase separation of polymeric microdomains with tunable inner morphology: Mechanistic insights and applications, A Bartolini and P Tempesti and AF Ghobadi and D Berti and J Smets and YG Aouad and P Baglioni, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 556, 74-82 (2019). (DOI: 10.1016/j.jcis.2019.08.015) (abstract)
Deformation-driven metallurgy of graphene nanoplatelets reinforced aluminum composite for the balance between strength and ductility, YM Xie and XC Meng and YX Huang and JC Li and J Cao, COMPOSITES PART B-ENGINEERING, 177, 107413 (2019). (DOI: 10.1016/j.compositesb.2019.107413) (abstract)
Phase behavior of disk-coil block copolymers under cylindrical confinement: Curvature-induced structural frustrations, MY Ha and JH Ryu and EN Cho and J Choi and Y Kim and WB Lee, PHYSICAL REVIEW E, 100, 052502 (2019). (DOI: 10.1103/PhysRevE.100.052502) (abstract)
Highly ductile amorphous oxide at room temperature and high strain rate, EJ Frankberg and J Kalikka and FG Ferre and L Joly-Pottuz and T Salminen and J Hintikka and M Hokka and S Koneti and T Douillard and B Le Saint and P Kreiml and MJ Cordill and T Epicier and D Stauffer and M Vanazzi and L Roiban and J Akola and F Di Fonzo and E Levanen and K Masenelli-Varlot, SCIENCE, 366, 864-+ (2019). (DOI: 10.1126/science.aav1254) (abstract)
Influence of the molecular geometry on the formation of the self- assembled structures, L Baran, JOURNAL OF MOLECULAR LIQUIDS, 294, 111627 (2019). (DOI: 10.1016/j.molliq.2019.111627) (abstract)
Interaction of stable aggregates drives the precipitation of calcium phosphate in supersaturated solutions, RI Malini and CL Freeman and JH Harding, CRYSTENGCOMM, 21, 6354-6364 (2019). (DOI: 10.1039/c9ce00658c) (abstract)
Morphology formation in binary mixtures upon gradual destabilisation, C Schaefer and S Paquay and TCB Mcleish, SOFT MATTER, 15, 8450-8458 (2019). (DOI: 10.1039/c9sm01344j) (abstract)
Fluctuation-dissipation analysis of nonequilibrium thermal transport at the hydrate dissociation interface, J Li and ZL Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 23492-23500 (2019). (DOI: 10.1039/c9cp04780h) (abstract)
A Constant Potential Molecular Dynamics Simulation Study of the Atomic- Scale Structure of Water Surfaces Near Electrodes, PL Yang and ZX Wang and Z Liang and HT Liang and Y Yang, CHINESE JOURNAL OF CHEMISTRY, 37, 1251-1258 (2019). (DOI: 10.1002/cjoc.201900270) (abstract)
Defects in Self-Assembled Monolayers on Nanoparticles Prompt Phospholipid Extraction and Bilayer-Curvature-Dependent Deformations, G Chong and IU Foreman-Ortiz and M Wu and A Bautista and CJ Murphy and JA Pedersen and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 27951-27958 (2019). (DOI: 10.1021/acs.jpcc.9b08583) (abstract)
Structural Evolutions of Vertically Aligned Two-Dimensional MoS2 Layers Revealed by in Situ Heating Transmission Electron Microscopy, MJ Wang and JH Kim and SS Han and M Je and J Gil and C Noh and TJ Ko and KS Lee and DI Son and TS Bae and HI Ryu and KH Oh and Y Jung and H Choi and HS Chung and Y Jung, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 27843-27853 (2019). (DOI: 10.1021/acs.jpcc.9b06899) (abstract)
Fast Synthesis of Graphene with a Desired Structure via Ni-Catalyzed Transformation of Amorphous Carbon during Rapid Thermal Processing: Insights from Molecular Dynamics and Experimental Study, XW Li and ZY Wang and HC Li and AY Wang and KR Lee, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 27834-27842 (2019). (DOI: 10.1021/acs.jpcc.9b05143) (abstract)
Molecular Dynamics Study of Friction Reduction of Two-Phase Flows on Surfaces Using 3D Hierarchical Nanostructures, O Saleki and A Moosavi and SK Hannani, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 27519-27530 (2019). (DOI: 10.1021/acs.jpcc.9b06848) (abstract)
Ether-Group-Mediated Aqueous Proton Selective Transfer across Graphene- Embedded 18-Crown-6 Ether Pores, L Shi and A Xu and YH Cheng, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 27429-27435 (2019). (DOI: 10.1021/acs.jpcc.9b09715) (abstract)
Impacts of Ethanol and Water Adsorptions on Thermal Conductivity of ZIF-8, W Wei and J Huang and W Li and HY Peng and S Li, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 27369-27374 (2019). (DOI: 10.1021/acs.jpcc.9b08187) (abstract)
Effect of Ammonium Cations on the Diffusivity and Structure of Hydroxide Ions in Low Hydration Media, I Zadok and DR Dekel and S Srebnik, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 27355-27362 (2019). (DOI: 10.1021/acs.jpcc.9b07881) (abstract)
Insights into the Transport Properties of Electrolyte Solutions in a Hierarchical Carbon Electrode by Molecular Dynamics Simulations, M Elabyouki and D Bahamon and M Khaleel and LF Vega, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 27273-27285 (2019). (DOI: 10.1021/acs.jpcc.9b05620) (abstract)
Leveraging local MP2 to reduce basis set superposition errors: An efficient first-principles based force-field for carbon dioxide, Y Yuan and ZH Ma and F Wang, JOURNAL OF CHEMICAL PHYSICS, 151, 184501 (2019). (DOI: 10.1063/1.5124811) (abstract)
Universal nature of dynamic heterogeneity in glass-forming liquids: A comparative study of metallic and polymeric glass-forming liquids, XY Wang and WS Xu and H Zhang and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 151, 184503 (2019). (DOI: 10.1063/1.5125641) (abstract)
ssDNA-amphiphile architecture used to control dimensions of DNA nanotubes, HH Kuang and TE Gartner and MD de Mello and J Guo and XB Zuo and M Tsapatsis and A Jayaraman and E Kokkoli, NANOSCALE, 11, 19850-19861 (2019). (DOI: 10.1039/c9nr03761f) (abstract)
Tunable thermal transport in a WS2 monolayer with isotopic doping and fractal structure, D Han and WY Ding and XY Wang and L Cheng, NANOSCALE, 11, 19763-19771 (2019). (DOI: 10.1039/c9nr02835h) (abstract)
A molecular dynamics study of heat transfer over an ultra-thin liquid film with surfactant between solid surfaces, YT Guo and D Surblys and Y Kawagoe and H Matsubara and T Ohara, JOURNAL OF APPLIED PHYSICS, 126, 185302 (2019). (DOI: 10.1063/1.5123583) (abstract)
Effect of void defect on c-axis deformation of single-crystal Ti under uniaxial stress conditions: Evolution of tension twinning and dislocations, YM Qi and XH Chen and ML Feng, JOURNAL OF MATERIALS RESEARCH, 34, 3699-3706 (2019). (DOI: 10.1557/jmr.2019.279) (abstract)
Medium-range order in amorphous ices revealed by persistent homology, S Hong and D Kim, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 455403 (2019). (DOI: 10.1088/1361-648X/ab3820) (abstract)
Angular dependence of nanoparticle generation in the matrix assembly cluster source, MC Spadaro and JL Zhao and WD Terry and J Liu and F Yin and F Djurabekova and RE Palmer, NANO RESEARCH, 12, 3069-3074 (2019). (DOI: 10.1007/s12274-019-2553-y) (abstract)
Unveiling Carbon Ring Structure Formation Mechanisms in Polyacrylonitrile-Derived Carbon Fibers, JD Zhu and Z Gao and M Kowalik and K Joshi and CM Ashraf and MI Arefev and Y Schwab and C Bumgardner and K Brown and DE Burden and LW Zhang and JW Klett and LV Zhigilei and ACT van Duin and XD Li, ACS APPLIED MATERIALS & INTERFACES, 11, 42288-42297 (2019). (DOI: 10.1021/acsami.9b15833) (abstract)
Confinement effects on the dynamics of a rigid particle in a nanochannel, A Gubbiotti and M Chinappi and CM Casciola, PHYSICAL REVIEW E, 100, 053307 (2019). (DOI: 10.1103/PhysRevE.100.053307) (abstract)
Phase diagram of uranium from ab initio calculations and machine learning, IA Kruglov and A Yanilkin and AR Oganov and P Korotaev, PHYSICAL REVIEW B, 100, 174104 (2019). (DOI: 10.1103/PhysRevB.100.174104) (abstract)
Mechanism of Nonmonotonic Increase in Polymer Size: Comparison between Linear and Ring Chains at High Shear Rates, ZH Wang and QL Zhai and W Chen and XL Wang and YY Lu and LJ An, MACROMOLECULES, 52, 8144-8154 (2019). (DOI: 10.1021/acs.macromol.9b00809) (abstract)
Inducing a Net Positive Flow of Water in Functionalized Concentric Carbon Nanotubes Using Rotating Electric Fields, D Ostler and SK Kannam and F Frascoli and PJ Daivis and BD Todd, LANGMUIR, 35, 14742-14749 (2019). (DOI: 10.1021/acs.langmuir.9b02594) (abstract)
Do Columns of Azobenzene Stars Disassemble under Light Illumination?, M Koch and M Saphiannikova and O Guskova, LANGMUIR, 35, 14659-14669 (2019). (DOI: 10.1021/acs.langmuir.9b02960) (abstract)
Ion Distribution and Hydration Structure at Solid-Liquid Interface between NaCl Crystal and Its Solution, F Liu and DY Sun, ACS OMEGA, 4, 18692-18698 (2019). (DOI: 10.1021/acsomega.9b02620) (abstract)
3D Printed Tubulanes as Lightweight Hypervelocity Impact Resistant Structures, SM Sajadi and CF Woellner and P Ramesh and SL Eichmann and QS Sun and PJ Boul and CJ Thaemlitz and MM Rahman and RH Baughman and DS Galvao and CS Tiwary and PM Ajayan, SMALL, 15, 1904747 (2019). (DOI: 10.1002/smll.201904747) (abstract)
Modeling and analysis of the performance of exascale photonic networks, J Duro and JA Pascual and S Petit and J Sahuquillo and ME Gomez, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 31, e4773 (2019). (DOI: 10.1002/cpe.4773) (abstract)
Analysis of diamond nanomachining of contact lens polymers using molecular dynamics, MM Liman and K Abou-El-Hossein and LN Abdulkadir, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 105, 3067-3078 (2019). (DOI: 10.1007/s00170-019-04536-x) (abstract)
Mechanical properties of honeycomb nanoporous silicon: a high strength and ductile structure, MN Esfahani and BE Alaca and M Jabbari, NANOTECHNOLOGY, 30, 455702 (2019). (DOI: 10.1088/1361-6528/ab36d6) (abstract)
Realistic microstructure evolution of complex Ta-Nb-Hf-Zr high-entropy alloys by simulation techniques, S Mishra and S Maiti and BS Dwadasi and B Rai, SCIENTIFIC REPORTS, 9, 16337 (2019). (DOI: 10.1038/s41598-019-52170-0) (abstract)
Hydration layers at the graphite-water interface: Attraction or confinement, H Songen and YM Jaques and L Zivanovic and S Seibert and R Bechstein and P Spijker and H Onishi and AS Foster and A Kuhnle, PHYSICAL REVIEW B, 100, 205410 (2019). (DOI: 10.1103/PhysRevB.100.205410) (abstract)
Hierarchical nanostructured aluminum alloy with ultrahigh strength and large plasticity, G Wu and C Liu and LG Sun and Q Wang and BA Sun and B Han and JJ Kai and JH Luan and CT Liu and K Cao and Y Lu and LZ Cheng and J Lu, NATURE COMMUNICATIONS, 10, 5099 (2019). (DOI: 10.1038/s41467-019-13087-4) (abstract)
Molecular dynamics simulation of surface morphology during homoepitaxial growth of Copper, H El Azrak and A Hassani and A Makan and F Eddiai and K Sbiaai and A Hasnaoui, EUROPEAN PHYSICAL JOURNAL- APPLIED PHYSICS, 87, 31301 (2019). (DOI: 10.1051/epjap/2019190080) (abstract)
Self-assembly and adsorption of cetyltrimethylammonium bromide and didodecyldimethylammonium bromide surfactants at the mica-water interface, G Tsagkaropoulou and FJ Allen and SM Clarke and PJ Camp, SOFT MATTER, 15, 8402-8411 (2019). (DOI: 10.1039/c9sm01464k) (abstract)
Interaction between capped tetrahedral gold nanocrystals: dependence on effective softness, XP Liu and Y Ni and LH He, SOFT MATTER, 15, 8392-8401 (2019). (DOI: 10.1039/c9sm01389j) (abstract)
Computational studies of shape control of charged deformable nanocontainers, NE Brunk and V Jadhao, JOURNAL OF MATERIALS CHEMISTRY B, 7, 6370-6382 (2019). (DOI: 10.1039/c9tb01003c) (abstract)
Percolation analysis of the electrical conductive network in a polymer nanocomposite by nanorod functionalization, RB Ma and GY Mu and H Zhang and J Liu and YY Gao and XY Zhao and LQ Zhang, RSC ADVANCES, 9, 36324-36333 (2019). (DOI: 10.1039/c9ra04680a) (abstract)
C-GeM: Coarse-Grained Electron Model for Predicting the Electrostatic Potential in Molecules, I Leven and T Head-Gordon, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 6820-6826 (2019). (DOI: 10.1021/acs.jpclett.9b02771) (abstract)
Alloy, Janus and core-shell nanoparticles: numerical modeling of their nucleation and growth in physical synthesis, GD Forster and M Benoit and J Lam, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 22774-22781 (2019). (DOI: 10.1039/c9cp04231h) (abstract)
Enhancing C-C bond formation by surface strain: a computational investigation for C2 and C3 intermediate formation on strained Cu surfaces, YT Chan and IS Huang and MK Tsai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 22704-22710 (2019). (DOI: 10.1039/c9cp02977j) (abstract)
Assessment of hardening due to non-coherent precipitates in tungsten- rhenium alloys at the atomic scale, G Bonny and A Bakaev and D Terentyev, SCIENTIFIC REPORTS, 9, 16215 (2019). (DOI: 10.1038/s41598-019-52521-x) (abstract)
Low-Temperature Phase Transitions of the Ionic Liquid 1-Ethyl-3-methylimidazolium Dicyanamide, K Bernardino and TA Lima and MCC Ribeiro, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 9418-9427 (2019). (DOI: 10.1021/acs.jpcb.9b07654) (abstract)
Identifying Adhesion Properties at Si/Polymer Interfaces with ReaxFF, M Bhati and TP Senftle, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 27036-27047 (2019). (DOI: 10.1021/acs.jpcc.9b08216) (abstract)
Atomic Gold Ions Clustered with Noble Gases: Helium, Neon, Argon, Krypton, and Xenon, P Martini and L Kranabetter and M Goulart and B Rasul and M Gatchell and P Scheier and O Echt, JOURNAL OF PHYSICAL CHEMISTRY A, 123, 9505-9513 (2019). (DOI: 10.1021/acs.jpca.9b06715) (abstract)
Soliton-like propagation of dipole reorientation in confined single- file water chains, C Shen and H Qiu and WL Guo, NANOSCALE, 11, 19387-19392 (2019). (DOI: 10.1039/c9nr03631h) (abstract)
Thermal expansion in insulating solids from first principles, ET Ritz and SJ Li and NA Benedek, JOURNAL OF APPLIED PHYSICS, 126, 171102 (2019). (DOI: 10.1063/1.5125779) (abstract)
Intensification of shock damage through heterogeneous phase transition and dislocation loop formation due to presence of pre-existing line defects in single crystal Cu, KV Reddy and C Deng and S Pal, JOURNAL OF APPLIED PHYSICS, 126, 174302 (2019). (DOI: 10.1063/1.5121841) (abstract)
Assessing negative thermal expansion in mesoporous metal-organic frameworks by molecular simulation, JD Evans and JP Durholt and S Kaskel and R Schmid, JOURNAL OF MATERIALS CHEMISTRY A, 7, 24019-24026 (2019). (DOI: 10.1039/c9ta06644f) (abstract)
The role of water models on the prediction of slip length of water in graphene nanochannels, AT Celebi and CT Nguyen and R Hartkamp and A Beskok, JOURNAL OF CHEMICAL PHYSICS, 151, 174705 (2019). (DOI: 10.1063/1.5123713) (abstract)
Influence of helium on the nucleation and growth of bubbles in silicon: a multiscale modelling study, L Pizzagalli and J Deres and ML David and T Jourdan, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 52, 455106 (2019). (DOI: 10.1088/1361-6463/ab3816) (abstract)
Design and Fabrication of Silk Templated Electronic Yarns and Applications in Multifunctional Textiles, C Ye and J Ren and YL Wang and WW Zhang and C Qian and J Han and CX Zhang and K Jin and MJ Buehler and DL Kaplan and SJ Ling, MATTER, 1, 1411-1425 (2019). (DOI: 10.1016/j.matt.2019.07.016) (abstract)
Supersolvophobic Soft Wetting: Nanoscale Elastocapillarity, Adhesion, and Retention of a Drop Behaving as a Nanoparticle, PR Desai and YB Wang and HS Sachar and HY Jing and S Sinha and S Das, MATTER, 1, 1262-1273 (2019). (DOI: 10.1016/j.matt.2019.07.001) (abstract)
Numerical study on transport properties of the working mixtures for coal supercritical water gasification based power generation systems, XM Yang and YY Feng and JX Xu and JH Jin and YB Liu and BY Cao, APPLIED THERMAL ENGINEERING, 162, 114228 (2019). (DOI: 10.1016/j.applthermaleng.2019.114228) (abstract)
Nanoplastics can change the secondary structure of proteins, O Holloczki and S Gehrke, SCIENTIFIC REPORTS, 9, 16013 (2019). (DOI: 10.1038/s41598-019-52495-w) (abstract)
Probing the Degree of Heterogeneity within a Shear Band of a Model Glass, M Hassani and AE Lagogianni and F Varnik, PHYSICAL REVIEW LETTERS, 123, 195502 (2019). (DOI: 10.1103/PhysRevLett.123.195502) (abstract)
Effects of Packing Density and Chain Length on the Surface Hydrophobicity of Thin Films Composed of Perfluoroalkyl Acrylate Chains: A Molecular Dynamics Study, HOS Yadav and AT Kuo and S Urata and W Shinoda, LANGMUIR, 35, 14316-14323 (2019). (DOI: 10.1021/acs.langmuir.9b02656) (abstract)
Molecular dynamics simulations for tensile behaviors of mono-layer MoS2 with twin boundary, YF Shao and FS Meng and JH Li and X Zhao, ACTA PHYSICA SINICA, 68, 216201 (2019). (DOI: 10.7498/aps.68.20182125) (abstract)
Development of a deep machine learning interatomic potential for metalloid-containing Pd-Si compounds, TQ Wen and CZ Wang and MJ Kramer and Y Sun and BL Ye and HD Wang and XY Liu and C Zhang and F Zhang and KM Ho and N Wang, PHYSICAL REVIEW B, 100, 174101 (2019). (DOI: 10.1103/PhysRevB.100.174101) (abstract)
Reducing uncertainty in simulation estimates of the surface tension through a two-scale finite-size analysis: thicker is better, JL Rivera and JF Douglas, RSC ADVANCES, 9, 35803-35812 (2019). (DOI: 10.1039/c9ra07058c) (abstract)
A permeation model of shale gas in cylindrical-like kerogen pores at geological conditions, JJ Sun and ZP Liu and DP Cao, CHEMICAL ENGINEERING SCIENCE, 207, 457-463 (2019). (DOI: 10.1016/j.ces.2019.06.048) (abstract)
The invalidation mechanism of kinetic hydrate inhibitors under high subcooling conditions, LW Cheng and K Liao and Z Li and JL Cui and B Liu and FG Li and GJ Chen and CY Sun, CHEMICAL ENGINEERING SCIENCE, 207, 305-316 (2019). (DOI: 10.1016/j.ces.2019.06.032) (abstract)
The Effect of Co-Doping at the A-Site on the Structure and Oxide Ion Conductivity in (Ba0.5-xSrx)La0.5InO3-delta: A Molecular Dynamics Study, KJ Hwang and HJ Hwang and MH Lee and SM Jeong and TH Shin, MATERIALS, 12, 3739 (2019). (DOI: 10.3390/ma12223739) (abstract)
Elastic and thermal parameters of lanthanide-orthophosphate (LnPO(4)) ceramics from atomistic simulations, YQ Ji and NA Marks and D Bosbach and PM Kowalski, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 39, 4264-4274 (2019). (DOI: 10.1016/j.jeurceramsoc.2019.05.038) (abstract)
Anomalous temperature dependent thermal conductivity of two-dimensional silicon carbide, ASMJ Islam and MS Islam and N Ferdousi and J Park and AG Bhuiyan and A Hashimoto, NANOTECHNOLOGY, 30, 445707 (2019). (DOI: 10.1088/1361-6528/ab3697) (abstract)
A simple analytical model of complex wall in multibody dissipative particle dynamics, A Mishra and A Hemeda and M Torabi and J Palko and S Goyal and D Li and Y Ma, JOURNAL OF COMPUTATIONAL PHYSICS, 396, 416-426 (2019). (DOI: 10.1016/j.jcp.2019.06.075) (abstract)
Non-diffusional growth mechanism of I-1 basal stacking-faults inside twins in hcp metals, A Ostapovets and A Serra and RC Pond, SCRIPTA MATERIALIA, 172, 149-153 (2019). (DOI: 10.1016/j.scriptamat.2019.07.024) (abstract)
A mechanism for basal vacancy loop formation in zirconium, C Dai and P Saidi and M Topping and LK Beland and Z Yao and MR Daymond, SCRIPTA MATERIALIA, 172, 72-76 (2019). (DOI: 10.1016/j.scriptamat.2019.07.006) (abstract)
Methane transport through hierarchical silica micro-mesoporous materials: From non-equilibrium atomistic simulations to phenomenological correlations, A Phan and A Striolo, MICROPOROUS AND MESOPOROUS MATERIALS, 288, 109559 (2019). (DOI: 10.1016/j.micromeso.2019.06.021) (abstract)
Non-equilibrium steady structures of confined liquid crystals driven by a dynamic boundary, RF Zhang and CL Ren and JW Feng and YQ Ma, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 62, 117012 (2019). (DOI: 10.1007/s11433-019-9386-2) (abstract)
Structural mechanisms of the high glass-forming ability in CuZrTiPd metallic glass, MF Li and B Liao and YG Wang and L Yang, JOURNAL OF MATERIALS SCIENCE, 54, 14209-14217 (2019). (DOI: 10.1007/s10853-019-03890-1) (abstract)
Scaling laws and stability of nano-sized defect clusters in niobium via atomistic simulations and statistical analysis, D Vizoso and C Deo and R Dingreville, JOURNAL OF MATERIALS SCIENCE, 54, 14002-14028 (2019). (DOI: 10.1007/s10853-019-03885-y) (abstract)
Ultra-low friction of graphene/C-60/graphene coatings for realistic rough surfaces, HX Li and PS Branicio, CARBON, 152, 727-737 (2019). (DOI: 10.1016/j.carbon.2019.06.020) (abstract)
Generation and characterization of carbon fiber microstructures by atomistic simulations, K Joshi and MI Arefev and LV Zhigilei, CARBON, 152, 396-408 (2019). (DOI: 10.1016/j.carbon.2019.06.014) (abstract)
Cohesive zone representation of interfacial fracture in aluminum- silicon bimaterials, XR Zhuo and AB Ma and HG Beom, COMPUTATIONAL MATERIALS SCIENCE, 169, 109105 (2019). (DOI: 10.1016/j.commatsci.2019.109105) (abstract)
The effects of size and shape on the structural and thermal stability of platinum nanoparticles, G Wang and YS Xu and P Qian and YJ Su, COMPUTATIONAL MATERIALS SCIENCE, 169, 109090 (2019). (DOI: 10.1016/j.commatsci.2019.109090) (abstract)
Intrinsic mechanical properties and fracture mechanism of monolayer penta-graphene investigated by nanoindentation: A molecular dynamics study, WJ Tu and KH Wang and LG Qin and ZM Sun and J Chen, COMPUTATIONAL MATERIALS SCIENCE, 169, 109145 (2019). (DOI: 10.1016/j.commatsci.2019.109145) (abstract)
Effect of molecular packing and hydrogen bonding on the properties of epoxy-amido amine systems, A Srikanth and CF Abrams, COMPUTATIONAL MATERIALS SCIENCE, 169, 109082 (2019). (DOI: 10.1016/j.commatsci.2019.109082) (abstract)
On the role of Cu-Zr amorphous intergranular films on crack growth retardation in nanocrystalline Cu during monotonic and cyclic loading conditions, NHS Pal and A Reddy and C Deng, COMPUTATIONAL MATERIALS SCIENCE, 169, UNSP 109122 (2019). (DOI: 10.1016/j.commatsci.2019.109122) (abstract)
Deposition mechanism of graphene flakes directly from graphite particles in the kinetic spray process studied using molecular dynamics simulation, M Nasim and TQ Vo and L Mustafi and B Kim and CS Lee and WS Chun and DM Chun, COMPUTATIONAL MATERIALS SCIENCE, 169, 109091 (2019). (DOI: 10.1016/j.commatsci.2019.109091) (abstract)
Formation and behaviors of helium bubbles in Li4SiO4: A molecular dynamics simulation, SG Ma and T Gao and XJ Chen and CJ Xiao and TC Lu and X Jiang, COMPUTATIONAL MATERIALS SCIENCE, 169, 109104 (2019). (DOI: 10.1016/j.commatsci.2019.109104) (abstract)
Reactive molecular dynamics simulation of the amorphous carbon growth: Effect of the carbon triple bonds, XW Li and H Mizuseki and SJ Pai and KR Lee, COMPUTATIONAL MATERIALS SCIENCE, 169, 109143 (2019). (DOI: 10.1016/j.commatsci.2019.109143) (abstract)
Hydrogen-induced cracking of an aluminum single crystal: An atomistic simulation, GH Lee and JS Shim and CY Cui and HG Beom, COMPUTATIONAL MATERIALS SCIENCE, 169, 109084 (2019). (DOI: 10.1016/j.commatsci.2019.109084) (abstract)
Mechanical behavior of metallic nanowires with twin boundaries parallel to loading axis, LH Hao and Q Liu and YY Fang and M Huang and W Li and Y Lu and JF Luo and PF Guan and Z Zhang and LH Wang and XD Han, COMPUTATIONAL MATERIALS SCIENCE, 169, 109087 (2019). (DOI: 10.1016/j.commatsci.2019.109087) (abstract)
Atomic structure of Ni-Nb-Y amorphous alloys and water-surface adsorption characteristics, S Grixti and S Yadav and S Thorpe and CV Singhab, COMPUTATIONAL MATERIALS SCIENCE, 169, 109095 (2019). (DOI: 10.1016/j.commatsci.2019.109095) (abstract)
Atomic structure evolution in metallic glasses under cyclic deformation, YL Bai and CM She, COMPUTATIONAL MATERIALS SCIENCE, 169, 109094 (2019). (DOI: 10.1016/j.commatsci.2019.109094) (abstract)
Multi-scale simulation of reaction, transport and deactivation in a SBA-16 supported catalyst for the conversion of ethanol to butadiene, VS Bharadwaj and MB Pecha and LT Bu and VL Dagle and RA Dagle and PN Ciesielski, CATALYSIS TODAY, 338, 141-151 (2019). (DOI: 10.1016/j.cattod.2019.05.042) (abstract)
Microrheology of interphase chromosomes with spatial constraints: a computational study, A Papale and A Rosa, PHYSICAL BIOLOGY, 16, 066002 (2019). (DOI: 10.1088/1478-3975/ab39c1) (abstract)
Atomistic simulations of dipole tilt wall stability in thin films, J Xu and SZ Xu and IJ Beyerlein, THIN SOLID FILMS, 689, 137457 (2019). (DOI: 10.1016/j.tsf.2019.137457) (abstract)
The deformation dynamics of Twinning-like Lattice Reorientation in magnesium nanowires, HS Zhang and XZ Tang and Y Mao and YF Guo, MATERIALS LETTERS, 254, 198-201 (2019). (DOI: 10.1016/j.matlet.2019.07.060) (abstract)
Creep performance of CNT-based nanocomposites: A parametric study, W Jian and D Lau, CARBON, 153, 745-756 (2019). (DOI: 10.1016/j.carbon.2019.07.069) (abstract)
On the anomalous generation of {001} loops during laser annealing of ion-implanted silicon, LA Marques and M Aboy and I Santos and P Lopez and F Cristiano and A La Magna and K Huet and T Tabata and L Pelaz, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 458, 179-183 (2019). (DOI: 10.1016/j.nimb.2018.09.030) (abstract)
Atomistic simulation of interactions between an edge dislocation and Cu precipitates with different chemical compositions in alpha-Fe, J Yin and Y Wang and HY Hou and JT Wang and XB Liu and F Xue, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 458, 39-43 (2019). (DOI: 10.1016/j.nimb.2019.07.044) (abstract)
Nanoscratching of metallic glasses - An atomistic study, KE Avila and S Kuchemann and IA Alhafeez and HM Urbassek, TRIBOLOGY INTERNATIONAL, 139, 1-11 (2019). (DOI: 10.1016/j.triboint.2019.06.017) (abstract)
Study of boiling heat transfer on concave hemispherical nanostructure surface with MD simulation, RK Liu and ZY Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 143, 118534 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.118534) (abstract)
A systematic comparison of runtime load balancing algorithms for massively parallel rigid particle dynamics, S Eibl and U Rude, COMPUTER PHYSICS COMMUNICATIONS, 244, 76-85 (2019). (DOI: 10.1016/j.cpc.2019.06.020) (abstract)
Melting suspending of Ag nano-particles monitored by molecular dynamics simulation, X Wang and XL Wang and M Liu and YP Wang, CHEMICAL PHYSICS, 527, 110459 (2019). (DOI: 10.1016/j.chemphys.2019.110459) (abstract)
Effect of gamma-substituted poly(epsilon-caprolactone) chain length on its coil-to-globule transition temperature in water: A molecular dynamics simulation study, A Koochaki and MR Moghbeli and SJ Nikkhah, CHEMICAL PHYSICS, 527, 110506 (2019). (DOI: 10.1016/j.chemphys.2019.110506) (abstract)
The connection between wall wettability, boiling regime and symmetry breaking for nanoscale boiling, LY Zhang and JL Xu and JP Lei and GL Liu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 145, 106033 (2019). (DOI: 10.1016/j.ijthermalsci.2019.106033) (abstract)
Effective stiffness tensor of nanocrystalline materials of cubic symmetry: The core-shell model and atomistic estimates, K Kowalczyk- Gajewska and M Mazdziarz, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 144, 103134 (2019). (DOI: 10.1016/j.ijengsci.2019.103134) (abstract)
Interfacial properties of 3D metallic carbon nanostructures (T6 and T14)-reinforced polymer nanocomposites: A molecular dynamics study, S Haghighi and R Ansari and S Ajori, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 92, 341-356 (2019). (DOI: 10.1016/j.jmgm.2019.08.010) (abstract)
Statistical and machine learning models for optimizing energy in parallel applications, M Endrei and C Jin and MN Dinh and D Abramson and H Poxon and L DeRose and BR de Supinski, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 33, 1079-1097 (2019). (DOI: 10.1177/1094342019842915) (abstract)
Chiral geometry regulates stem cell fate and activity, LQ Dong and JX Gong and YZ Wang and JX He and DQ You and Y Zhou and Q Li and Y Liu and K Cheng and J Qian and WJ Weng and HM Wang and MF Yu, BIOMATERIALS, 222, 119456 (2019). (DOI: 10.1016/j.biomaterials.2019.119456) (abstract)
The linear-dependence of adhesion strength and adhesion range on temperature in soft membranes, ZH Chang and RG Yang and YJ Wei, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 132, 103697 (2019). (DOI: 10.1016/j.jmps.2019.103697) (abstract)
Influence of pre-existing plasticity on nanoindentation - an atomistic analysis of the dislocation fields produced, IA Alhafez and CJ Ruestes and EM Bringa and HM Urbassek, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 132, 103674 (2019). (DOI: 10.1016/j.jmps.2019.07.017) (abstract)
Dual phase nano-particulate AlN composite - A kind of ceramics with high strength and ductility, YB Zhao and XH Peng and B Yang and C Huang and N Hu and C Yan, CERAMICS INTERNATIONAL, 45, 19845-19855 (2019). (DOI: 10.1016/j.ceramint.2019.06.239) (abstract)
Molecular dynamics simulation based investigation of strain induced crystallization of nickel metallic glass, KV Reddy and M Meraj and S Pal, MATERIALS CHEMISTRY AND PHYSICS, 237, 121831 (2019). (DOI: 10.1016/j.matchemphys.2019.121831) (abstract)
Multiscale design of a dairy beverage model composed of Candida utilis single cell protein supplemented with oleic acid, HMB Mora and MA Pineros and DE Moreno and SR Restrepo and JECC Jaramillo and OAA Sofano and M Fernandez-Nino and AF Gonzalez-Barrios, JOURNAL OF DAIRY SCIENCE, 102, 9749-9762 (2019). (DOI: 10.3168/jds.2019-16729) (abstract)
Tensile characteristics of carbene-functionalized CNTs subjected to physisorption of polymer chains: a molecular dynamics study, S Ajori and S Haghighi and R Ansari, JOURNAL OF MOLECULAR MODELING, 25, 318 (2019). (DOI: 10.1007/s00894-019-4189-y) (abstract)
LASP: Fast global potential energy surface exploration, SD Huang and C Shang and PL Kang and XJ Zhang and ZP Liu, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 9, e1415 (2019). (DOI: 10.1002/wcms.1415) (abstract)
Effects of Crystal Orientation and Pre-existing Defects on Nanoscale Mechanical Properties of Yttria-Stabilized Tetragonal Zirconia Thin Films, N Zhang and MA Zaeem, JOM, 71, 3869-3875 (2019). (DOI: 10.1007/s11837-019-03725-z) (abstract)
Transition to metallization in warm dense helium-hydrogen mixtures using stochastic density functional theory within the Kubo-Greenwood formalism, Y Cytter and E Rabani and D Neuhauser and M Preising and R Redmer and R Baer, PHYSICAL REVIEW B, 100, 195101 (2019). (DOI: 10.1103/PhysRevB.100.195101) (abstract)
Generalized Scaling Law of Structural Superlubricity, J Wang and W Cao and YM Song and CY Qu and QS Zheng and M Ma, NANO LETTERS, 19, 7735-7741 (2019). (DOI: 10.1021/acs.nanolett.9b02656) (abstract)
Cylindrical voids induced deformation response of single crystal coppers during low-speed shock compressions: A molecular dynamics study, QL Xiong and T Kitamura and ZH Li, MECHANICS OF MATERIALS, 138, 103167 (2019). (DOI: 10.1016/j.mechmat.2019.103167) (abstract)
Stucture and size of the plastic zone formed during nanoindentation of a metallic glass, KE Avila and S Kuchemann and HM Urbassek, JOURNAL OF NON-CRYSTALLINE SOLIDS, 523, 119593 (2019). (DOI: 10.1016/j.jnoncrysol.2019.119593) (abstract)
NaCl Nanoparticles as a Cancer Therapeutic, W Jiang and L Yin and HM Chen and AV Paschall and LY Zhang and WY Fu and WZ Zhang and T Todd and KS Yu and SY Zhou and ZP Zhen and M Butler and L Yao and F Zhang and Y Shen and ZB Li and A Yin and H Yin and XQ Wang and FY Avci and XZ Yu and J Xie, ADVANCED MATERIALS, 31 (2019). (DOI: 10.1002/adma.201904058) (abstract)
Achieving high strength and ductility in traditionally brittle soft magnetic intermetallics via additive manufacturing, TF Babuska and MA Wilson and KL Johnson and SR Whetten and JF Curry and JM Rodelas and C Atkinson and P Lu and M Chandross and BA Krick and JR Michael and N Argibay and DF Susan and AB Kustas, ACTA MATERIALIA, 180, 149-157 (2019). (DOI: 10.1916/j.actamat.2019.08.044) (abstract)
Elastic interphase properties of nanoparticle/epoxy nanocomposites: A molecular dynamics study, J Fankhanel and B Arash and R Rolfes, COMPOSITES PART B-ENGINEERING, 176, 107211 (2019). (DOI: 10.1016/j.compositesb.2019.107211) (abstract)
Ideal maximum strengths and defect-induced softening in nanocrystalline-nanotwinned metals, X Ke and JC Ye and ZL Pan and J Geng and MF Besser and DX Qu and A Caro and J Marian and RT Ott and YM Wang and F Sansoz, NATURE MATERIALS, 18, 1207-+ (2019). (DOI: 10.1038/s41563-019-0484-3) (abstract)
Ferroelectric switching in ferroelastic materials with rough surfaces, GM Lu and SZ Li and XD Ding and J Sun and EKH Salje, SCIENTIFIC REPORTS, 9, 15834 (2019). (DOI: 10.1038/s41598-019-52240-3) (abstract)
Model evaluation of lithium bromide aqueous solution and characteristics of water transport behaviors in liquid-vapor systems by molecular dynamics, TT Chen and YG Yin and YW Zhang and XS Zhang, INTERNATIONAL JOURNAL OF REFRIGERATION-REVUE INTERNATIONALE DU FROID, 107, 165-173 (2019). (DOI: 10.1016/j.ijrefrig.2019.08.001) (abstract)
Deformation characteristics of nanocrystalline TWIP steel under uniaxial tension and compression, R Mohammadzadeh, MECHANICS OF MATERIALS, 138, 103147 (2019). (DOI: 10.1016/j.mechmat.2019.103147) (abstract)
Understanding the physics of non-linear unloading-reloading behavior of metal for springback prediction, A Rajput and SK Paul, JOURNAL OF MOLECULAR MODELING, 25, 321 (2019). (DOI: 10.1007/s00894-019-4203-4) (abstract)
A new correlation for viscosity of model water-carbon nanotube nanofluids: Molecular dynamics simulation, N Razmara and H Namarvari and JR Meneghini, JOURNAL OF MOLECULAR LIQUIDS, 293, 111438 (2019). (DOI: 10.1016/j.molliq.2019.111438) (abstract)
Correlation of viscosity with atomic packing in Cu50Zr50 melt, LY Chen and M Mohr and RK Wunderlich and HJ Fecht and XD Wang and QP Cao and DX Zhang and Y Yang and JZ Jiang, JOURNAL OF MOLECULAR LIQUIDS, 293, 111544 (2019). (DOI: 10.1016/j.molliq.2019.111544) (abstract)
Effect of composition on the microstructure of Mg(100-x)Cux alloys during rapid solidification, YH Zhang and YC Liang and BY Yu and ZA Tian and Q Xie and TH Gao and JJ Ma and Q Chen and YF Mo, MATERIALS RESEARCH EXPRESS, 6, 115216 (2019). (DOI: 10.1088/2053-1591/ab4f92) (abstract)
Rearrangement of interstitial defects in alpha-Fe under extreme condition, A Chartier and MC Marinica, ACTA MATERIALIA, 180, 141-148 (2019). (DOI: 10.1016/j.actamat.2019.09.007) (abstract)
Hydrogen pickup during oxidation in aqueous environments: The role of nano-pores and nano-pipes in zirconium oxide films, J Hu and JL Liu and S Lozano-Perez and CRM Grovenor and M Christensen and W Wolf and E Wimmer and EV Mader, ACTA MATERIALIA, 180, 105-115 (2019). (DOI: 10.1016/j.actamat.2019.09.005) (abstract)
Simulation of Calcium Phosphate Prenucleation Clusters in Aqueous Solution: Association beyond Ion Pairing, NA Garcia and RI Malini and CL Freeman and R Demichelis and P Raiteri and NAJM Sommerdijk and JH Harding and JD Gale, CRYSTAL GROWTH & DESIGN, 19, 6422-6430 (2019). (DOI: 10.1021/acs.cgd.9b00889) (abstract)
Self-pumped evaporation for ultra-fast water desalination and power generation, J Li and S Gao and R Long and W Liu and ZC Liu, NANO ENERGY, 65, 104059 (2019). (DOI: 10.1016/j.nanoen.2019.104059) (abstract)
Direct Simulation of Ternary Mixture Separation in a ZIF-8 Membrane at Molecular Scale, S Namsani and A Ozcan and AO Yazaydin, ADVANCED THEORY AND SIMULATIONS, 2, 1900120 (2019). (DOI: 10.1002/adts.201900120) (abstract)
Molecular Dynamics Simulations of the "Breathing" Phase Transformation of MOF Nanocrystallites, J Keupp and R Schmid, ADVANCED THEORY AND SIMULATIONS, 2, 1900117 (2019). (DOI: 10.1002/adts.201900117) (abstract)
MPMC and MCMD: Free High-Performance Simulation Software for Atomistic Systems, DM Franz and JL Belof and K McLaughlin and CR Cioce and B Tudor and A Hogan and L Laratelli and M Mulcair and M Mostrom and A Navas and AC Stern and KA Forrest and T Pham and B Space, ADVANCED THEORY AND SIMULATIONS, 2, 1900113 (2019). (DOI: 10.1002/adts.201900113) (abstract)
A Versatile Computational Procedure for Chain-Growth Polymerization Using Molecular Dynamics Simulations, B Demir and TR Walsh, ACS APPLIED POLYMER MATERIALS, 1, 3027-3038 (2019). (DOI: 10.1021/acsapm.9b00709) (abstract)
Spherical Nanovesicles Transform into a Multitude of Nonspherical Shapes, R Ghosh and V Satarifard and A Grafmuller and R Lipowsky, NANO LETTERS, 19, 7703-7711 (2019). (DOI: 10.1021/acs.nanolett.9b02646) (abstract)
Accelerated Saddle Point Refinement through Full Exploitation of Partial Hessian Diagonalization, ED Hermes and K Sargsyan and HN Najm and J Zadore, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 6536-6549 (2019). (DOI: 10.1021/acs.jctc.9b00869) (abstract)
Physiochemical Effects of Nanoparticles on Cell Nuclear Complex Pore Transport: A Coarse-Grained Computational Model, LY Zhang and MD Becton and N Liu and RD Averett and RM Pidaparti and XQ Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 6382-6392 (2019). (DOI: 10.1021/acs.jctc.9b00335) (abstract)
Transferable, Polarizable Force Field for Ionic Liquids, K Goloviznina and JNC Lopes and MC Gomes and AAH Padua, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 5858-5871 (2019). (DOI: 10.1021/acs.jctc.9b00689) (abstract)
Accurate Determination of Cavitand Binding Free Energies via Unrestrained Advanced Sampling, AC Leonhard and JK Whitmer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 5761-5768 (2019). (DOI: 10.1021/acs.jctc.9b00348) (abstract)
Molecular Dynamic Simulations of Carbon and Chlorine Isotopologue Fractionation of Chlorohydrocarbons during Diffusion in Liquid Water, P Wanner and D Hunkeler, ENVIRONMENTAL SCIENCE & TECHNOLOGY LETTERS, 6, 681-685 (2019). (DOI: 10.1021/acs.estlett.9b00640) (abstract)
Dislocation-mediated migration of interphase boundaries, ZP Sun and FZ Dai and B Xu and WZ Zhang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 35, 2714-2726 (2019). (DOI: 10.1016/j.jmst.2019.05.052) (abstract)
A molecular dynamics study on formation of the self-accommodation microstructure during phase transformation, ZP Sun and JY Zhang and FZ Dai and B Xu and WZ Zhang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 35, 2638-2646 (2019). (DOI: 10.1016/j.jmst.2019.04.035) (abstract)
Fast surface dynamics enabled cold joining of metallic glasses, J Ma and C Yang and XD Liu and BS Shang and QF He and FC Li and TY Wang and D Wei and X Liang and XY Wu and YJ Wang and F Gong and PF Guan and WH Wang and Y Yang, SCIENCE ADVANCES, 5, eaax7256 (2019). (DOI: 10.1126/sciadv.aax7256) (abstract)
Using the non-vibrational mathematical model to investigate the mechanical behavior of FeAl single crystal derived from molecular dynamics simulation, J Alizadeh and M Panjepour and M Ahmadian, MATERIALS RESEARCH EXPRESS, 6, 1165h8 (2019). (DOI: 10.1088/2053-1591/ab523e) (abstract)
Layer Charge Effects on Adsorption and Diffusion of Water and Ions in Interlayers and on External Surfaces of Montmorillonite, YF Yang and AKN Nair and SY Sun, ACS EARTH AND SPACE CHEMISTRY, 3, 2635-2645 (2019). (DOI: 10.1021/acsearthspacechem.9b00236) (abstract)
Graphene Nanofluids as Thermal Management Materials: Molecular Dynamics Study on Orientation and Temperature Effects, JS Gao and H Wu and AB Li and YN Yue and DM Xie and X Zhang, ACS APPLIED NANO MATERIALS, 2, 6828-6835 (2019). (DOI: 10.1021/acsanm.9b01266) (abstract)
Composite Polymer Electrolyte for Highly Cyclable Room-Temperature Solid-State Magnesium Batteries, R Deivanayagam and M Cheng and MC Wang and V Vasudevan and T Foroozan and NV Medhekar and R Shahbazian-Yassar, ACS APPLIED ENERGY MATERIALS, 2, 7980-7990 (2019). (DOI: 10.1021/acsaem.9b01455) (abstract)
Atomic-Scale Understanding about Coke Carbon Structural Evolution by Experimental Characterization and ReaxFF Molecular Dynamics, KJ Li and HT Li and MM Sung and JL Zhang and H Zhang and S Ren and M Barati, ENERGY & FUELS, 33, 10941-10952 (2019). (DOI: 10.1021/acs.energyfuels.9b03154) (abstract)
Template-Assisted in Situ Synthesis of Ag@Au Bimetallic Nanostructures Employing Liquid-Phase Transmission Electron Microscopy, N Ahmad and M Bon and D Passerone and R Erni, ACS NANO, 13, 13333-13342 (2019). (DOI: 10.1021/acsnano.9b06614) (abstract)
Strong Electroosmotic Coupling Dominates Ion Conductance of 1.5 nm Diameter Carbon Nanotube Porins, YC Yao and A Taqieddin and MA Alibakhshi and M Wanunu and NR Aluru and A Noy, ACS NANO, 13, 12851-12859 (2019). (DOI: 10.1021/acsnano.9b05118) (abstract)
Uniaxial Deformation and Crazing in Glassy Polymer-Grafted Nanoparticle Ultrathin Films, JG Ethier and LF Drummy and RA Vaia and LM Hall, ACS NANO, 13, 12816-12829 (2019). (DOI: 10.1021/acsnano.9b05001) (abstract)
Resilient Pathways to Atomic Attachment of Quantum Dot Dimers and Artificial Solids from Faceted CdSe Quantum Dot Building Blocks, JC Ondry and JP Philbin and M Lostica and E Rabani and AP Alivisatos, ACS NANO, 13, 12322-12344 (2019). (DOI: 10.1021/acsnano.9b03052) (abstract)
Super Ductility of Nanoglass Aluminium Nitride, YB Zhao and XH Peng and C Huang and B Yang and N Hu and MC Wang, NANOMATERIALS, 9, 1535 (2019). (DOI: 10.3390/nano9111535) (abstract)
Tuning the Properties of Nanogel Surfaces by Grafting Charged Alkylamine Brushes, Z Posel and P Posocco, NANOMATERIALS, 9, 1514 (2019). (DOI: 10.3390/nano9111514) (abstract)
Reveal the Deformation Mechanism of (110) Silicon from Cryogenic Temperature to Elevated Temperature by Molecular Dynamics Simulation, J Han and YM Song and W Tang and C Wang and L Fang and H Zhu and JY Zhao and JP Sun, NANOMATERIALS, 9, 1632 (2019). (DOI: 10.3390/nano9111632) (abstract)
Vibrational scaling of the heterogeneous dynamics detected by mutual information, A Tripodo and F Puosi and M Malvaldi and D Leporini, EUROPEAN PHYSICAL JOURNAL E, 42, 146 (2019). (DOI: 10.1140/epje/i2019-11916-6) (abstract)
Comparison of Two Efficient Methods for Calculating Partition Functions, LC Gong and BY Ning and TC Weng and XJ Ning, ENTROPY, 21, 1050 (2019). (DOI: 10.3390/e21111050) (abstract)
A molecular dynamic study of nano-grinding of a monocrystalline copper- silicon substrate, YX Xu and MC Wang and FL Zhu and XJ Liu and Q Chen and JX Hu and ZL Lu and PJ Zeng and YH Liu, APPLIED SURFACE SCIENCE, 493, 933-947 (2019). (DOI: 10.1016/j.apsusc.2019.07.076) (abstract)
Oxidation simulation study of silicon carbide nanowires: A carbon-rich interface state, HF Gao and HJ Wang and M Niu and L Su and XY Fan and JB Wen and Y Wei, APPLIED SURFACE SCIENCE, 493, 882-888 (2019). (DOI: 10.1016/j.apsusc.2019.07.016) (abstract)
Determination of momentum accommodation coefficients and velocity distribution function for Noble gas-polymeric surface interactions using molecular dynamics simulation, S Yousefi-Nasab and J Safdari and J Karimi-Sabet and A Norouzi and E Amini, APPLIED SURFACE SCIENCE, 493, 766-778 (2019). (DOI: 10.1016/j.apsusc.2019.07.033) (abstract)
Al-Si/AlN nanomultilayered systems with reduced melting point: Experiments and simulations, T Wejrzanowski and J Lipecka and J Janczak-Rusch and M Lewandowska, APPLIED SURFACE SCIENCE, 493, 261-270 (2019). (DOI: 10.1016/j.apsusc.2019.07.045) (abstract)
Contact stiffness effects on nanoscale high-speed grinding: A molecular dynamics approach, M Papanikolaou and K Salonitis, APPLIED SURFACE SCIENCE, 493, 212-224 (2019). (DOI: 10.1016/j.apsusc.2019.07.022) (abstract)
Graphene Adhesion Mechanics on Iron Substrates: Insight from Molecular Dynamic Simulations, L Wang and JF Jin and PJ Yang and YP Zong and Q Peng, CRYSTALS, 9, 579 (2019). (DOI: 10.3390/cryst9110579) (abstract)
Review of Size Effects during Micropillar Compression Test: Experiments and Atomistic Simulations, S Shahbeyk and GZ Voyiadjis and V Habibi and SH Astaneh and M Yaghoobi, CRYSTALS, 9, 591 (2019). (DOI: 10.3390/cryst9110591) (abstract)
Side Chains and the Insufficient Lubrication of Water in Polyacrylamide Hydrogel-A New Insight, JC Lei and ZD Zhou and ZS Liu, POLYMERS, 11, 1845 (2019). (DOI: 10.3390/polym11111845) (abstract)
Uncertainty Quantification for Mechanical Properties of Polyethylene Based on Fully Atomistic Model, N Vu-Bac and X Zhuang and T Rabczuk, MATERIALS, 12, 3613 (2019). (DOI: 10.3390/ma12213613) (abstract)
Thermal conduction in amorphous/crystalline silicon superlattices: a molecular dynamics study of the size, temperature, and strain effect, HQ Gu and KD Chen and HR Wang and ZB Li and JH Wang and XY Wei, MATERIALS RESEARCH EXPRESS, 6, 115041 (2019). (DOI: 10.1088/2053-1591/ab469b) (abstract)
Influence of Vibrational Loading on Deformation Behavior of Metallic Glass: A Molecular Dynamics Study, M Zhang and QM Li and JC Zhang and XY Wang and JS Jin and P Gong and L Deng, METALS, 9, 1197 (2019). (DOI: 10.3390/met9111197) (abstract)
Physical Characteristics of Friction Processes in a Columnar Approach- Separation Model with Tangential Force, M Liu and L Qin and L Liu and HP Peng and XD Liu and JW Chao, PROTECTION OF METALS AND PHYSICAL CHEMISTRY OF SURFACES, 55, 1085-1090 (2019). (DOI: 10.1134/S2070205119060200) (abstract)
A tensor-based analysis of stress variability in granular media subjected to various loading conditions, X Huang and QH Lei and ZX Zhang and H Qin, POWDER TECHNOLOGY, 356, 581-593 (2019). (DOI: 10.1016/j.powtec.2019.08.107) (abstract)
Energy transfer and influence of excitation frequency in granular materials from the perspective of Fourier transform, J Wang and XH Chu and QH Jiang and CX Xiu, POWDER TECHNOLOGY, 356, 493-499 (2019). (DOI: 10.1016/j.powtec.2019.08.061) (abstract)
Effective Surface Free Energy of Crystalline Phase Nuclei, VG Baidakov and KR Protsenko, COLLOID JOURNAL, 81, 634-641 (2019). (DOI: 10.1134/S1061933X19060036) (abstract)
On Conditions of Formation of Hollow Particles by an Interpolylectrolyte Complex, AA Glagoleva and VV Vasilevskaya, POLYMER SCIENCE SERIES A, 61, 780-788 (2019). (DOI: 10.1134/S0965545X19060038) (abstract)
Thermal Stability of Single Atom Metal Catalysts: ReaxFF Molecular Dynamics Study, WQ Yang and J Wang and YY Qiao and GC Wang, CHINESE JOURNAL OF INORGANIC CHEMISTRY, 35, 2078-2082 (2019). (DOI: 10.11862/CJIC.2019.251) (abstract)
Mass transport properties of quasiharmonic vs. anharmonic transition- metal nitrides, DG Sangiovanni, THIN SOLID FILMS, 688, 137297 (2019). (DOI: 10.1016/j.tsf.2019.05.016) (abstract)
TiN film growth on misoriented TiN grains with simultaneous low-energy bombardment: Restructuring leading to epitaxy, D Edstrom and DG Sangiovanni and L Hultman and I Petrov and JE Greene and V Chirita, THIN SOLID FILMS, 688, 137380 (2019). (DOI: 10.1016/j.tsf.2019.06.030) (abstract)
Vibration behavior of diamondene nano-ribbon passivated by hydrogen, L Wang and RR Zhang and J Shi and K Cai, SCIENTIFIC REPORTS, 9, 15783 (2019). (DOI: 10.1038/s41598-019-52343-x) (abstract)
Slow Dynamics in a Quasi-Two-Dimensional Binary Complex Plasma, CR Du and V Nosenko and HM Thomas and YF Lin and GE Morfill and AV Ivlev, PHYSICAL REVIEW LETTERS, 123, 185002 (2019). (DOI: 10.1103/PhysRevLett.123.185002) (abstract)
Atomistic insights into the impact of charge balancing cations on the structure and properties of aluminosilicate glasses, A Atila and E Ghardi and S Ouaskit and A Hasnaoui, PHYSICAL REVIEW B, 100, 144109 (2019). (DOI: 10.1103/PhysRevB.100.144109) (abstract)
Hybrid Thermal Transport Characteristics of Doped Organic Semiconductor Poly(3,4-ethylenedioxythiophene):Tosylate, XX Yu and R Li and T Shiga and L Feng and M An and LF Zhang and J Shiomi and N Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 26735-26741 (2019). (DOI: 10.1021/acs.jpcc.9b09105) (abstract)
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Molecular Dynamics of Graphene-Electrolyte Interface: Interfacial Solution Structure and Molecular Diffusion, J Dockal and F Moucka and M Lisal, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 26379-26396 (2019). (DOI: 10.1021/acs.jpcc.9b07487) (abstract)
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Molecular Rotational Dynamics in Mixed CH4-CO2 Hydrates: Insights from Molecular Dynamics Simulations, BR Cladek and SM Everett and MT McDonnell and MG Tucker and DJ Keffer and CJ Rawn, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 26251-26262 (2019). (DOI: 10.1021/acs.jpcc.9b06242) (abstract)
Spatial Dependence of Non-Gaussian Diffusion of Nanoparticles in Free- Standing Thin Polymer Films, J Jung and T Kwon and Y Oh and YR Lee and BJ Sung, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 9250-9259 (2019). (DOI: 10.1021/acs.jpcb.9b07236) (abstract)
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Molecular Dynamics Simulation of the Cu/Au Nanoparticle Alloying Process, LX Zhang and QB Li and S Tian and G Hong, JOURNAL OF NANOMATERIALS, 2019, 7612805 (2019). (DOI: 10.1155/2019/7612805) (abstract)
Mixing the immiscible through high-velocity mechanical impacts: an experimental and theoretical study, KD Malviya and EF Oliveira and PAS Autreto and PM Ajayan and DS Galvao and CS Tiwary and K Chattopadhyay, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 52, 445304 (2019). (DOI: 10.1088/1361-6463/ab36d1) (abstract)
An MD simulation study to the indentation size effect of polystyrene and polyethylene with various indenter shapes and loading rates, C Peng and FL Zeng and B Yuan and YS Wang, APPLIED SURFACE SCIENCE, 492, 579-590 (2019). (DOI: 10.1016/j.apsusc.2019.06.173) (abstract)
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Effect of Ambient Chemistry on Friction at the Basal Plane of Graphite, A Khajeh and Z Chen and SH Kim and A Martini, ACS APPLIED MATERIALS & INTERFACES, 11, 40800-40807 (2019). (DOI: 10.1021/acsami.9b13261) (abstract)
Covalent Bonding and Atomic-Level Plasticity Increase Adhesion in Silicon-Diamond Nanocontacts, ZB Milne and JD Schall and TDB Jacobs and JA Harrison and RW Carpick, ACS APPLIED MATERIALS & INTERFACES, 11, 40734-40748 (2019). (DOI: 10.1021/acsami.9b08695) (abstract)
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Numerical insights on ionic microgels: structure and swelling behaviour, G Del Monte and A Ninarello and F Camerin and L Rovigatti and N Gnan and E Zaccarelli, SOFT MATTER, 15, 8113-8128 (2019). (DOI: 10.1039/c9sm01253b) (abstract)
Simulation of fluid/gel phase equilibrium in lipid vesicles, D Stelter and T Keyes, SOFT MATTER, 15, 8102-8112 (2019). (DOI: 10.1039/c9sm00854c) (abstract)
Higher Toughness of Metal-nanoparticle-implanted Sodalime Silicate Glass with Increased Ductility, M Ono and S Miyasaka and Y Takato and S Urata and H Yoshino and R Ando and Y Hayashi, SCIENTIFIC REPORTS, 9, 15387 (2019). (DOI: 10.1038/s41598-019-51733-5) (abstract)
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Dual-potential approach for coarse-grained implicit solvent models with accurate, internally consistent energetics and predictive transferability, KM Lebold and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 151, 164113 (2019). (DOI: 10.1063/1.5125246) (abstract)
Effect of an external electric field on the dynamics and intramolecular structures of ions in an ionic liquid, R Clark and M von Domaros and AJS McIntosh and A Luzar and B Kirchner and T Welton, JOURNAL OF CHEMICAL PHYSICS, 151, 164503 (2019). (DOI: 10.1063/1.5129367) (abstract)
Roughness and amorphization impact on thermal conductivity of nanofilms and nanowires: Making atomistic modeling more realistic, M Verdier and D Lacroix and K Termentzidis, JOURNAL OF APPLIED PHYSICS, 126, 164305 (2019). (DOI: 10.1063/1.5108618) (abstract)
The effects of initial void and dislocation on the onset of plasticity in copper single crystals, JQ Hu and X Ye and XM Liu and Z Chen, JOURNAL OF APPLIED PHYSICS, 126, 165104 (2019). (DOI: 10.1063/1.5125061) (abstract)
Understanding and predicting damage and failure at grain boundaries in BCC Ta, J Chen and EN Hahn and AM Dongare and SJ Fensin, JOURNAL OF APPLIED PHYSICS, 126, 165902 (2019). (DOI: 10.1063/1.5111837) (abstract)
Inherent mechanical properties of bilayer germanene coupled by covalent bonding, MR Arshee and S Adnan and M Motalab and P Bose, RSC ADVANCES, 9, 34437-34450 (2019). (DOI: 10.1039/c9ra06003k) (abstract)
Dependence of track etching kinetics on chemical reactivity around the ion path, SA Gorbunov and RA Rymzhanov and AE Volkov, SCIENTIFIC REPORTS, 9, 15325 (2019). (DOI: 10.1038/s41598-019-51748-y) (abstract)
Super-elastic ferroelectric single-crystal membrane with continuous electric dipole rotation, GH Dong and SZ Li and MT Yao and ZY Zhou and YQ Zhang and X Han and ZL Luo and JX Yao and B Peng and ZQ Hu and HB Huang and TT Jia and JY Li and W Ren and ZG Ye and XD Ding and J Sun and CW Nan and LQ Chen and J Li and M Liu, SCIENCE, 366, 475-+ (2019). (DOI: 10.1126/science.aay7221) (abstract)
Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals, SMJ Rogge and M Waroquier and V Van Speybroeck, NATURE COMMUNICATIONS, 10, 4842 (2019). (DOI: 10.1038/s41467-019-12754-w) (abstract)
Controlling the Diffusive Motion of Fullerene-Wheeled Nanocars Utilizing a Hybrid Substrate, A Nemati and HN Pishkenari and A Meghdari and SS Ge, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 26018-26030 (2019). (DOI: 10.1021/acs.jpcc.9b08335) (abstract)
How Gaseous Environment Influences a Carbon Nanotube-Based Mechanical Resonator, YH Nie and HF Zhan and ZQ Zheng and AX Bo and E Pickering and YT Gu, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 25925-25933 (2019). (DOI: 10.1021/acs.jpcc.9b06221) (abstract)
Polyelectrolyte Translocation through a Tortuous Nanopore, K Nagarajan and SB Chen, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 9031-9037 (2019). (DOI: 10.1021/acs.jpcb.9b07698) (abstract)
Molecular Dynamics Study of the Effect of L-Alanine Chiral Dopants on Diluted Chromonic Solutions, OMM Rivas and AD Rey, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 8995-9010 (2019). (DOI: 10.1021/acs.jpcb.9b06111) (abstract)
Large-scale molecular dynamics simulation of perfluorosulfonic acid membranes: Remapping coarse-grained to all-atomistic simulations, AT Kuo and Y Miyazaki and C Jang and T Miyajima and S Urata and SO Nielsen and S Okazaki and W Shinoda, POLYMER, 181, 121766 (2019). (DOI: 10.1016/j.polymer.2019.121766) (abstract)
Nanoscale size effect and phonon properties of silicon material through simple spectral energy density analysis based on molecular dynamics, J Chen and XB Zhang, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 425701 (2019). (DOI: 10.1088/1361-648X/ab2c73) (abstract)
Capturing anharmonic and anisotropic natures in the thermotics and mechanics of Bi2Te3 thermoelectric material through an accurate and efficient potential, B Huang and GD Li and XQ Yang and PC Zhai, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 52, 425303 (2019). (DOI: 10.1088/1361-6463/ab2f3a) (abstract)
CO2-Philic Separation Membrane: Deep Eutectic Solvent Filled Graphene Oxide Nanoslits, HQ Lin and K Gong and W Ying and DK Chen and J Zhang and YG Yan and XS Peng, SMALL, 15, 1904145 (2019). (DOI: 10.1002/smll.201904145) (abstract)
Testing thermal conductivity models with equilibrium molecular dynamics simulations of the one-component plasma, B Scheiner and SD Baalrud, PHYSICAL REVIEW E, 100, 043206 (2019). (DOI: 10.1103/PhysRevE.100.043206) (abstract)
Mechanochemical Effects of Adsorbates at Nanoelectromechanical Switch Contacts, F Yang and J Yang and YB Qi and MP de Boer and RW Carpick and AM Rappe and DJ Srolovitz, ACS APPLIED MATERIALS & INTERFACES, 11, 39238-39247 (2019). (DOI: 10.1021/acsami.9b09707) (abstract)
Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective, J Wieme and S Vandenbrande and A Lamaire and V Kapil and L Vanduyfhuys and V Van Speybroeck, ACS APPLIED MATERIALS & INTERFACES, 11, 38697-38707 (2019). (DOI: 10.1021/acsami.9b12533) (abstract)
Path integral molecular dynamics for bosons, B Hirshberg and V Rizzi and M Parrinello, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 116, 21445-21449 (2019). (DOI: 10.1073/pnas.1913365116) (abstract)
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Chain and Ion Dynamics in Precise Polyethylene Ionomers, AL Frischknecht and BA Paren and LR Middleton and JP Koski and JD Tarver and M Tyagi and CL Soles and KI Winey, MACROMOLECULES, 52, 7939-7950 (2019). (DOI: 10.1021/acs.macromol.9b01712) (abstract)
Modeling Supramolecular Polymerization: The Role of Steric Effects and Hydrophobic Interactions, S Chakraborty and CM Berac and B Kemper and P Besenius and T Speck, MACROMOLECULES, 52, 7661-7667 (2019). (DOI: 10.1021/acs.macromol.9b01435) (abstract)
Modeling Microgels with a Controlled Structure across the Volume Phase Transition, A Ninarello and JJ Crassous and D Paloli and F Camerin and N Gnan and L Rovigatti and P Schurtenberger and E Zaccarelli, MACROMOLECULES, 52, 7584-7592 (2019). (DOI: 10.1021/acs.macromol.9b01122) (abstract)
Concentration dependence of hydrogen diffusion in alpha-iron from atomistic perspectives, MA Al Hasan and JQ Wang and YC Lim and AM Hu and SH Shin, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 44, 27876-27884 (2019). (DOI: 10.1016/j.ijhydene.2019.09.007) (abstract)
Synergistic effect of supercritical CO2 and organic solvent on exfoliation of graphene: experiment and atomistic simulation studies, LX Liu and Y Chen and F Dang and YL Liu and XG Tian and X Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 22149-22157 (2019). (DOI: 10.1039/c9cp03654g) (abstract)
Atomistic approach to simulate kink migration and kink-pair formation in silicon: The kinetic activation-relaxation technique, SNH Eliassen and J Friis and IG Ringdalen and N Mousseau and M Trochet and YJ Li, PHYSICAL REVIEW B, 100, 155305 (2019). (DOI: 10.1103/PhysRevB.100.155305) (abstract)
Synthesis of Low-Viscosity Ionic Liquids for Application in Dye- Sensitized Solar Cells, YY Fang and P Ma and HB Cheng and GY Tan and JX Wu and JX Zheng and XW Zhou and SB Fang and YH Dai and Y Lin, CHEMISTRY- AN ASIAN JOURNAL, 14, 4201-4206 (2019). (DOI: 10.1002/asia.201901130) (abstract)
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Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems, S Naserifar and JJ Oppenheim and H Yang and TT Zhou and S Zybin and M Rizk and WA Goddard, JOURNAL OF CHEMICAL PHYSICS, 151, 154111 (2019). (DOI: 10.1063/1.5113811) (abstract)
Lamellae and parking garage structures in amphiphilic homopolymer brushes with different grafting densities, AA Lazutin and AN Kosmachev and VV Vasilevskaya, JOURNAL OF CHEMICAL PHYSICS, 151, 154903 (2019). (DOI: 10.1063/1.5120383) (abstract)
Extraction of the equilibrium pinning force on a contact line exerted from a wettability boundary of a solid surface through the connection between mechanical and thermodynamic routes, H Kusudo and T Omori and Y Yamaguchi, JOURNAL OF CHEMICAL PHYSICS, 151, 154501 (2019). (DOI: 10.1063/1.5124014) (abstract)
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Grain boundary premelting of monolayer ices in 2D nano-channels, Z Liang and H Du and HT Liang and Y Yang, MOLECULAR PHYSICS, 117, 2881-2888 (2019). (DOI: 10.1080/00268976.2019.1593532) (abstract)
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Vibrational and structural properties of P2O5 glass: Advances from a combined modeling approach, NS Shcheblanov and L Giacomazzi and ME Povarnitsyn and S Kohara and L Martin-Samos and G Mountjoy and RJ Newport and RC Haworth and N Richard and N Ollier, PHYSICAL REVIEW B, 100, 134309 (2019). (DOI: 10.1103/PhysRevB.100.134309) (abstract)
Mechanical deformations of carbon nanorings: a study by molecular dynamics and nonlocal continuum mechanics, J Zhang, MECCANICA, 54, 2281-2293 (2019). (DOI: 10.1007/s11012-019-01069-1) (abstract)
Insights into Hydration Dynamics and Cooperative Interactions in Glycerol-Water Mixtures by Terahertz Dielectric Spectroscopy, A Charkhesht and D Lou and B Sindle and CY Wen and SF Cheng and NQ Vinh, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 8791-8799 (2019). (DOI: 10.1021/acs.jpcb.9b07021) (abstract)
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Mechanism of Water Content on the Electrochemical Surface Area of the Catalyst Layer in the Proton Exchange Membrane Fuel Cell, LH Fan and KC Wu and C Tongsh and MQ Zhu and X Xie and K Jiao, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 6409-6413 (2019). (DOI: 10.1021/acs.jpclett.9b02549) (abstract)
Formation of bonding interface in explosive welding-a molecular dynamics approach, JR Feng and KD Dai and Q Zhou and J Xie and RJ Yang and IA Bataev and PW Chen, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 415403 (2019). (DOI: 10.1088/1361-648X/ab30d7) (abstract)
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Computational Insight into the Mechanism of Arsenous Acid Adsorption on Magnetite (311) Surface, YM Jain and J Kuntail and A Mukherjee and I Sinha, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 58, 19197-19201 (2019). (DOI: 10.1021/acs.iecr.9b03570) (abstract)
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A systematic study on the MEAM interatomic potentials of the transition metal nitrides TMNs (TM=Ti, V, Cr, Fe) binary systems, SB Ding and XQ Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 805, 1081-1089 (2019). (DOI: 10.1016/j.jallcom.2019.07.114) (abstract)
Calculation of viscosities of branched alkanes from 0.1 to 1000 MPa by molecular dynamics methods using COMPASS force field, ND Kondratyuk and VV Pisarev, FLUID PHASE EQUILIBRIA, 498, 151-159 (2019). (DOI: 10.1016/j.fluid.2019.06.023) (abstract)
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A new scenario for < c > vacancy loop formation in zirconium based on atomic-scale modeling, B Christiaen and C Domain and L Thuinet and A Ambard and A Legris, ACTA MATERIALIA, 179, 93-106 (2019). (DOI: 10.1016/j.actamat.2019.07.030) (abstract)
Coupling 2D atomistic information to 3D kink-pair enthalpy models of screw dislocations in bcc metals, SC He and E Overly and V Bulatov and J Marian and D Cereceda, PHYSICAL REVIEW MATERIALS, 3, 103603 (2019). (DOI: 10.1103/PhysRevMaterials.3.103603) (abstract)
Spreading patterns of high velocity nanodroplets impacting on suspended graphene, YM Jaques and DS Galvao, JOURNAL OF MOLECULAR LIQUIDS, 292, 110429 (2019). (DOI: 10.1016/j.molliq.2019.02.028) (abstract)
Molecular dynamics study on fast diffusion of hydrogen molecules in filled ice II, A Harada and Y Arman and S Miura, JOURNAL OF MOLECULAR LIQUIDS, 292, 111316 (2019). (DOI: 10.1016/j.molliq.2019.111316) (abstract)
Structure, Dynamics, and Wettability of Water at Metal Interfaces, S Gim and KJ Cho and HK Lim and H Kim, SCIENTIFIC REPORTS, 9, 14805 (2019). (DOI: 10.1038/s41598-019-51323-5) (abstract)
Thermodynamics of Supramolecular Associations with Macrocyclic Water- Soluble Hosts, L Garnier and C Bonal and P Malfreyt, ACS OMEGA, 4, 16899-16905 (2019). (DOI: 10.1021/acsomega.9b02136) (abstract)
DPD simulations of anion exchange membrane: The effect of an alkyl spacer on the hydrated morphology, XB Luo and SJ Paddison, SOLID STATE IONICS, 339, 115012 (2019). (DOI: 10.1016/j.ssi.2019.115012) (abstract)
Implicit-solvent coarse-grained modeling for polymer solutions via Mori-Zwanzig formalism, S Wang and Z Li and WX Pan, SOFT MATTER, 15, 7567-7582 (2019). (DOI: 10.1039/c9sm01211g) (abstract)
Molecular dynamics simulation of thermo-mechanical behaviour of elastomer cross-linked via multifunctional zwitterions, N Athir and L Shi and SAA Shah and Z Zhang and J Cheng and J Liu and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 21615-21625 (2019). (DOI: 10.1039/c9cp03221e) (abstract)
Breakdown of continuum model for water transport and desalination through ultrathin graphene nanopores: insights from molecular dynamics simulations, P Sahu and SM Ali, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 21389-21406 (2019). (DOI: 10.1039/c9cp04364k) (abstract)
Iron-Nanoparticle Driven Tribochemistry Leading to Superlubric Sliding Interfaces, D Berman and KC Mutyala and S Srinivasan and SKRS Sankaranarayanan and A Erdemir and EV Shevchenko and AV Sumant, ADVANCED MATERIALS INTERFACES, 6, 1901416 (2019). (DOI: 10.1002/admi.201901416) (abstract)
The influence mechanism of the strain rate on the tensile behavior of copper nanowire, LY Zhao and Y Liu, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 62, 2014-2020 (2019). (DOI: 10.1007/s11431-019-9530-6) (abstract)
Collision-induced absorption in Ar-Kr gas mixtures: A molecular dynamics study with new potential and dipole data, W Fakhardji and P Szabo and MSA El-Kader and A Haskopoulos and G Maroulis and M Gustafsson, JOURNAL OF CHEMICAL PHYSICS, 151, 144303 (2019). (DOI: 10.1063/1.5099700) (abstract)
Fast reaction of aluminum nanoparticles promoted by oxide shell, B Wu and FC Wu and YB Zhu and AM He and P Wang and HA Wu, JOURNAL OF APPLIED PHYSICS, 126, 144305 (2019). (DOI: 10.1063/1.5115545) (abstract)
Recent advances in maximum entropy biasing techniques for molecular dynamics, DB Amirkulova and AD White, MOLECULAR SIMULATION, 45, 1285-1294 (2019). (DOI: 10.1080/08927022.2019.1608988) (abstract)
Topology, landscapes, and biomolecular energy transport, JE Elenewski and KA Velizhanin and M Zwolak, NATURE COMMUNICATIONS, 10, 4662 (2019). (DOI: 10.1038/s41467-019-12700-w) (abstract)
Torsional refrigeration by twisted, coiled, and supercoiled fibers, R Wang and SL Fang and YC Xiao and EL Gao and N Jiang and YW Li and LL Mou and YA Shen and WB Zhao and ST Li and AF Fonseca and DS Galvao and MM Chen and WQ He and KQ Yu and HB Lu and XM Wang and D Qian and AE Aliev and N Li and CS Haines and ZS Liu and JK Mu and Z Wang and SG Yin and MD Lima and BG An and X Zhou and ZF Liu and RH Baughman, SCIENCE, 366, 216-+ (2019). (DOI: 10.1126/science.aax6182) (abstract)
Insights on ions migration in the nanometer channel of calcium silicate hydrate under external electric field, DS Hou and QG Zhang and XQ Xu and JR Zhang and W Li and P Wang, ELECTROCHIMICA ACTA, 320, 134637 (2019). (DOI: 10.1016/j.electacta.2019.134637) (abstract)
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Modelling bacterial twitching in fluid flows: a CFD-DEM approach, PG Jayathilake and BW Li and P Zuliani and T Curtis and JJ Chen, SCIENTIFIC REPORTS, 9, 14540 (2019). (DOI: 10.1038/s41598-019-51101-3) (abstract)
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Synthesis, structure and gas separation properties of ethanol-soluble, amphiphilic POM-PBHP comb copolymers, K Kim and DA Kang and JT Park and KC Kim and JH Kim, POLYMER, 180, 121700 (2019). (DOI: 10.1016/j.polymer.2019.121700) (abstract)
Construction of polydisperse polymer model and investigation of heat conduction: A molecular dynamics study of linear and branched polyethylenimine, Y Kawagoe and D Surblys and H Matsubara and G Kikugawa and T Ohara, POLYMER, 180, 121721 (2019). (DOI: 10.1016/j.polymer.2019.121721) (abstract)
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Atomistic simulation of defect-dislocation interactions in concentrated solid-solution alloys, SJ Zhao and Y Osetsky and YW Zhang, PHYSICAL REVIEW MATERIALS, 3, 103602 (2019). (DOI: 10.1103/PhysRevMaterials.3.103602) (abstract)
Multiscale Simulations of Graphite-Capped Polyethylene Melts: Brownian Dynamics/Kinetic Monte Carlo Compared to Atomistic Calculations and Experiment, AP Sgouros and GG Vogiatzis and G Megariotis and C Tzoumanekas and DN Theodorou, MACROMOLECULES, 52, 7503-7523 (2019). (DOI: 10.1021/acs.macromol.9b01379) (abstract)
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Electrical Conductivity of Graphene-Polymer Composite Foams: A Computational Study, ZL Wang and Y Tian and HY Liang and DH Adamson and AV Dobrynin, MACROMOLECULES, 52, 7379-7385 (2019). (DOI: 10.1021/acs.macromol.9b01669) (abstract)
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Numerical approach to evaluate performance of porous SiC5/4O3/2 as potential high temperature hydrogen gas sensor, NB Liao and BR Zheng and M Zhang and W Xue, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 44, 26679-26684 (2019). (DOI: 10.1016/j.ijhydene.2019.08.098) (abstract)
Epitaxial multilayers of alkanes on two-dimensional black phosphorus as passivating and electrically insulating nanostructures, M Bolognesi and M Brucale and A Lorenzoni and F Prescimone and S Moschetto and VV Korolkov and M Baldoni and M Serrano-Ruiz and M Caporali and F Mercuri and E Besley and M Muccini and M Peruzzini and PH Beton and S Toffanin, NANOSCALE, 11, 17252-17261 (2019). (DOI: 10.1039/c9nr01155b) (abstract)
Self-organization of tip-functionalized elongated colloidal particles, MO Menegon and GLA Kusters and P van der Schoot, PHYSICAL REVIEW E, 100, 042702 (2019). (DOI: 10.1103/PhysRevE.100.042702) (abstract)
Factors influencing thermal solidification of bent-core trimers, ED Salcedo and HT Nguyen and RS Hoy, JOURNAL OF CHEMICAL PHYSICS, 151, 134501 (2019). (DOI: 10.1063/1.5121163) (abstract)
Heat transfer across a fractal surface, M Frank and M Papanikolaou and D Drikakis and K Salonitis, JOURNAL OF CHEMICAL PHYSICS, 151, 134705 (2019). (DOI: 10.1063/1.5115585) (abstract)
Compatible observable decompositions for coarse-grained representations of real molecular systems, T Dannenhoffer-Lafage and JW Wagner and AEP Durumeric and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 151, 134115 (2019). (DOI: 10.1063/1.5116027) (abstract)
Studying vapor-liquid transition using a generalized ensemble, D Ballal and Q Lu and M Raju and XY Song, JOURNAL OF CHEMICAL PHYSICS, 151, 134108 (2019). (DOI: 10.1063/1.5116252) (abstract)
Free vibration of single-layered MoS2 suspended over a circular hole, JN Jiang and LF Wang and YQ Zhang, JOURNAL OF APPLIED PHYSICS, 126, 135106 (2019). (DOI: 10.1063/1.5110758) (abstract)
Investigations of irradiation effects in crystalline and amorphous SiC, BJ Cowen and MS El-Genk and K Hattar and SA Briggs, JOURNAL OF APPLIED PHYSICS, 126, 135902 (2019). (DOI: 10.1063/1.5085216) (abstract)
Oxide shell layer influences on size-dependent tensile and compressive mechanical properties of iron nanowires: A ReaxFF molecular dynamics study, G Aral, JOURNAL OF APPLIED PHYSICS, 126, 135109 (2019). (DOI: 10.1063/1.5110363) (abstract)
Atomic-scale structure of misfit dislocations in CeO2/MgO heterostructures and thermodynamic stability of dopant-defect complexes at the heterointerface, PP Dholabhai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 20878-20891 (2019). (DOI: 10.1039/c9cp03727f) (abstract)
Effect of confinement on the adsorption behavior of inorganic and organic ions at aqueous-cyclohexane interfaces: a molecular dynamics study, MH Anvari and P Choi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 20770-20781 (2019). (DOI: 10.1039/c9cp03078f) (abstract)
Chiral metallic glass nanolattices with combined lower density and improved auxeticity, Z Chen and HS Liu and WY Li and JY Mo and MZ Wang and Y Zhang and JY Li and Q Jiang and WM Yang and CG Tang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 20588-20594 (2019). (DOI: 10.1039/c9cp02545f) (abstract)
Clusters of Oxygen Interstitials in UO2+x and alpha-U4O9: Structure and Arrangements, A Soulie and G Baldinozzi and F Garrido and JP Crocombette, INORGANIC CHEMISTRY, 58, 12678-12688 (2019). (DOI: 10.1021/acs.inorgchem.9b01483) (abstract)
Ionic Liquids Can Enable the Recycling of Fluorinated Greenhouse Gases, LF Lepre and D Andre and S Denis-Quanquin and A Gautier and AAH Padua and MC Gomes, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 7, 16900-16906 (2019). (DOI: 10.1021/acssuschemeng.9b04214) (abstract)
Strong phonon localization in PbTe with dislocations and large deviation to Matthiessen's rule, YD Sun and YG Zhou and J Han and W Liu and CW Nan and YH Lin and M Hu and B Xu, NPJ COMPUTATIONAL MATERIALS, 5, 97 (2019). (DOI: 10.1038/s41524-019-0232-x) (abstract)
PdMo bimetallene for oxygen reduction catalysis, MC Luo and ZL Zhao and YL Zhang and YJ Sun and Y Xing and F Lv and Y Yang and X Zhang and S Hwang and YN Qin and JY Ma and F Lin and D Su and G Lu and SJ Guo, NATURE, 574, 81-+ (2019). (DOI: 10.1038/s41586-019-1603-7) (abstract)
Noise amplification in frictional systems: Oscillatory instabilities, J Chattoraj and O Gendelman and MP Ciamarra and I Procaccia, PHYSICAL REVIEW E, 100, 042901 (2019). (DOI: 10.1103/PhysRevE.100.042901) (abstract)
Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation, KA Dwelle and AP Willard, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 24095-24103 (2019). (DOI: 10.1021/acs.jpcc.9b06635) (abstract)
Adsorption of Light Alcohols in a High Hydrophobic Metal Azolate Framework, RM Madero-Castro and JM Vicent-Luna and S Calero, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 23987-23994 (2019). (DOI: 10.1021/acs.jpcc.9b05508) (abstract)
Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs, M Witman and B Wright and B Smit, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 5929-5934 (2019). (DOI: 10.1021/acs.jpclett.9b02449) (abstract)
Polyacrylonitrile Interactions with Carbon Nanotubes in Solution: Conformations and Binding as a Function of Solvent, Temperature, and Concentration, C Pramanik and T Jamil and JR Gissinger and D Guittet and P Arias-Monje and S Kumar and H Heinz, ADVANCED FUNCTIONAL MATERIALS, 29, 1905247 (2019). (DOI: 10.1002/adfm.201905247) (abstract)
Modeling dislocations and heat conduction in crystalline materials: atomistic/continuum coupling approaches, SZ Xu and X Chen, INTERNATIONAL MATERIALS REVIEWS, 64, 407-438 (2019). (DOI: 10.1080/09506608.2018.1486358) (abstract)
Structural relaxation affecting shear-transformation avalanches in metallic glasses, T Niiyama and M Wakeda and T Shimokawa and S Ogata, PHYSICAL REVIEW E, 100, 043002 (2019). (DOI: 10.1103/PhysRevE.100.043002) (abstract)
Controlled growth of single-crystalline metal nanowires via thermomigration across a nanoscale junction, DG Xie and ZY Nie and S Shinzato and YQ Yang and FX Liu and S Ogata and J Li and E Ma and ZW Shan, NATURE COMMUNICATIONS, 10, 4478 (2019). (DOI: 10.1038/s41467-019-12416-x) (abstract)
Modeling of Diffusion and Incorporation of Interstitial Oxygen Ions at the TiN/SiO2 Interface, J Cottom and A Bochkarev and E Olsson and K Patel and M Munde and J Spitaler and MN Popov and M Bosman and AL Shluger, ACS APPLIED MATERIALS & INTERFACES, 11, 36232-36243 (2019). (DOI: 10.1021/acsami.9b10705) (abstract)
Strain Engineering Modulates Graphene Interlayer Friction by Moire Pattern Evolution, KQ Wang and CY Qu and J Wang and WG Ouyang and M Ma and QS Zheng, ACS APPLIED MATERIALS & INTERFACES, 11, 36169-36176 (2019). (DOI: 10.1021/acsami.9b09259) (abstract)
Glass Fracture Upon Ballistic Impact: New Insights From Peridynamics Simulations, J Rivera and J Berjikian and R Ravinder and H Kodamana and S Das and N Bhatnagar and M Bauchy and NMA Krishnan, FRONTIERS IN MATERIALS, 6, 239 (2019). (DOI: 10.3389/fmats.2019.00239) (abstract)
Atomically Intimate Contact between Solid Electrolytes and Electrodes for Li Batteries, FZ Li and JX Li and F Zhu and T Liu and B Xu and TH Kim and MJ Kramer and C Ma and L Zhou and CW Nan, MATTER, 1, 1001-1016 (2019). (DOI: 10.1016/j.matt.2019.05.004) (abstract)
A Simple Mechanical Model for Synthetic Catch Bonds, KC Dansuk and S Keten, MATTER, 1, 911-925 (2019). (DOI: 10.1016/j.matt.2019.06.005) (abstract)
Effects of stretching on molecular transfer from cell membrane by forming pores, A Hadi and A Rastgoo and A Bolhassani and N Haghighipour, SOFT MATERIALS, 17, 391-399 (2019). (DOI: 10.1080/1539445X.2019.1610974) (abstract)
Mechanolysis mechanisms of the fused aromatic rings of anthracite coal under shear stress, J Wang and GJ Guo and YZ Han and QL Hou and M Geng and ZC Zhang, FUEL, 253, 1247-1255 (2019). (DOI: 10.1016/j.fuel.2019.05.117) (abstract)
Effect of surfactant hydrophobicity and charge type on membrane distillation performance, YZ Tan and S Velioglu and L Han and BD Joseph and LG Unnithan and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 587, 117168 (2019). (DOI: 10.1016/j.memsci.2019.117168) (abstract)
Atomic mechanisms of stacking fault propagation in copper crystallite, AV Korchuganov and KP Zolnikov and DS Kryzhevich, MATERIALS LETTERS, 252, 194-197 (2019). (DOI: 10.1016/j.matlet.2019.05.110) (abstract)
Aspherical particle models for molecular dynamics simulation, TD Nguyen and SJ Plimpton, COMPUTER PHYSICS COMMUNICATIONS, 243, 12-24 (2019). (DOI: 10.1016/j.cpc.2019.05.010) (abstract)
Mechanically induced amorphization of small molecule organic crystals, YF Zeng and L Alzate-Vargas and CY Li and R Graves and J Brum and A Strachan and M Koslowski, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 074005 (2019). (DOI: 10.1088/1361-651X/ab234a) (abstract)
A comparison of different continuum approaches in modeling mixed-type dislocations in Al, SZ Xu and L Smith and JR Mianroodi and A Hunter and B Svendsen and IJ Beyerlein, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 074004 (2019). (DOI: 10.1088/1361-651X/ab2d16) (abstract)
Atomistic-continuum coupling of random alloys, S Nag and T Junge and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 075004 (2019). (DOI: 10.1088/1361-651X/ab2c5c) (abstract)
Basal dislocation/precipitate interactions in Mg-Al alloys: an atomistic investigation, G Esteban-Manzanares and AX Ma and I Papadimitriou and E Martinez and J LLorca, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 075003 (2019). (DOI: 10.1088/1361-651X/ab2de0) (abstract)
Bridging the gap between diffusivities from experiment and molecular dynamics: n-hexane and 2,2-dimethyl butane in zeolite BEA, AM Thomas and Y Subramanian, MICROPOROUS AND MESOPOROUS MATERIALS, 287, 124-134 (2019). (DOI: 10.1016/j.micromeso.2019.05.060) (abstract)
The influence of lamellar twins on deformation mechanism in nanocrystalline magnesium under uniaxial compression, CL Xu and L Yuan and DB Shan and B Guo, JOURNAL OF MATERIALS SCIENCE, 54, 12623-12642 (2019). (DOI: 10.1007/s10853-019-03803-2) (abstract)
Molecular dynamics simulation of plastic deformation and interfacial delamination of NiTi/Ag bilayer by cyclic-nanoindentation: Effects of crystallographic orientation of substrate, S Fazeli and SK Sadrnezhaad, COMPUTATIONAL MATERIALS SCIENCE, 168, 229-245 (2019). (DOI: 10.1016/j.commatsci.2019.05.032) (abstract)
Effects of temperature on surface-controlled dislocation multiplication in body-centered-cubic metal nanowires, G Song and SW Lee, COMPUTATIONAL MATERIALS SCIENCE, 168, 172-179 (2019). (DOI: 10.1016/j.commatsci.2019.05.063) (abstract)
Aging and rejuvenation during elastostatic loading of amorphous alloys: A molecular dynamics simulation study, NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 168, 125-130 (2019). (DOI: 10.1016/j.commatsci.2019.05.054) (abstract)
Cycloparaphenylene crystals: Packed carbon nanorings for energy absorption and thermal insulation, J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 168, 96-103 (2019). (DOI: 10.1016/j.commatsci.2019.06.002) (abstract)
Mechanical performance of lightweight polycrystalline Ni nanotubes, J Rojas-Nunez and F Valencia and RI Gonzalez and EM Bringa and S Allende and JL Palma and A Pereira and J Escrig and SE Baltazar, COMPUTATIONAL MATERIALS SCIENCE, 168, 81-86 (2019). (DOI: 10.1016/j.commatsci.2019.05.062) (abstract)
Solid-liquid metal interface definition studies using capillary fluctuation method, NT Brown and E Martinez and JM Qu, COMPUTATIONAL MATERIALS SCIENCE, 168, 65-73 (2019). (DOI: 10.1016/j.commatsci.2019.05.059) (abstract)
Mechanical properties of graphene-like BC3; a molecular dynamics study, RK Zahedi and AHN Shirazi and P Alimouri and N Alajlan and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 168, 1-10 (2019). (DOI: 10.1016/j.commatsci.2019.05.053) (abstract)
An off-lattice kinetic Monte Carlo investigation of the kinetic properties of the Sigma 5(210) grain boundary in copper, KC Alexander and CA Schuh, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 075005 (2019). (DOI: 10.1088/1361-651X/ab3184) (abstract)
Effect of different crystal orientations on the surface integrity during nanogrinding of monocrystalline nickel, J Ren and GX Liang and M Lv, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 075007 (2019). (DOI: 10.1088/1361-651X/ab3294) (abstract)
A new approach for electronic heat conduction in molecular dynamics simulations, MW Ullah and M Ponga, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 075008 (2019). (DOI: 10.1088/1361-651X/ab309f) (abstract)
Investigation of the on-site Coulomb correction and temperature dependence of the stability of U-Si phases using DFT plus U, V Kocevski and DA Lopes and TM Besmann, JOURNAL OF NUCLEAR MATERIALS, 524, 157-163 (2019). (DOI: 10.1016/j.jnucmat.2019.07.003) (abstract)
The effect of dislocations on irradiation-induced vacancy-like defects in FeCu alloy and reactor pressure vessel steel, HL Liu and XY Wang and W Cui and QL Li and B Xu and W Liu and GG Shu, JOURNAL OF NUCLEAR MATERIALS, 524, 80-89 (2019). (DOI: 10.1016/j.jnucmat.2019.06.040) (abstract)
Molecular dynamics simulations of high-energy radiation damage in W and W-Re alloys, J Fu and YC Chen and JZ Fang and N Gao and WY Hu and C Jiang and HB Zhou and GH Lu and F Gao and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 524, 9-20 (2019). (DOI: 10.1016/j.jnucmat.2019.06.027) (abstract)
Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations, HS Salehi and M Ramdin and OA Moultos and TJH Vlugt, FLUID PHASE EQUILIBRIA, 497, 10-18 (2019). (DOI: 10.1016/j.fluid.2019.05.022) (abstract)
A molecular dynamics study of the effects of crystalline structure transition on the thermal conductivity of pentaerythritol as a solid- solid phase change material, B Feng and J Tu and JW Sun and LW Fan and Y Zeng, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 141, 789-798 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.07.017) (abstract)
Molecular insight into the miscible mechanism of CO2/C-10 in bulk phase and nanoslits, TM Fang and YN Zhang and J Liu and B Ding and YG Yan and J Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 141, 643-650 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.06.083) (abstract)
CH4 adsorption and diffusion in shale pores from molecular simulation and a model for CH4 adsorption in shale matrix, C Chen and WF Hu and JY Sun and WZ Li and YC Song, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 141, 367-378 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.06.087) (abstract)
Molecular dynamic simulation to study the effects of roughness elements with cone geometry on the boiling flow inside a microchannel, M Zarringhalam and H Ahmadi-Danesh-Ashtiani and D Toghraie and R Fazaeli, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 141, 1-8 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.06.064) (abstract)
Multi-objective optimization of interatomic potentials with application to MgO, EJ Ragasa and CJ O'Brien and RG Hennig and SM Foiles and SR Phillipot, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 074007 (2019). (DOI: 10.1088/1361-651X/ab28d9) (abstract)
Electrolyte in heterogeneous water-glucose mixtures: A view from experiment and molecular modeling, VK Laurinavichyute and SA Shermukhamedov and MA Peshkova and RR Nazmutdinov and GA Tsirlina, CHEMICAL PHYSICS, 526, 110440 (2019). (DOI: 10.1016/j.chemphys.2019.110440) (abstract)
On the Mechanical Properties of the Graphdiyne Nanotubes: a Molecular Dynamics Investigation, S Rouhi, BRAZILIAN JOURNAL OF PHYSICS, 49, 654-666 (2019). (DOI: 10.1007/s13538-019-00673-6) (abstract)
Thermal vibration of MoS2/Black phosphorus Bi-layered heterostructure, YQ Zhang and LF Wang and JN Jiang, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 114, 113597 (2019). (DOI: 10.1016/j.physe.2019.113597) (abstract)
Fracture toughness of various percentage of doping of boron atoms on the mechanical properties of polycrystalline graphene: A molecular dynamics study, M Izadifar and P Thissen and R Abadi and AN Jam and S Gohari and C Burvill and T Rabczuk, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 114, 113614 (2019). (DOI: 10.1016/j.physe.2019.113614) (abstract)
Effect of interlayer sp(3) bonds and nanopores on mechanical properties of vertically-stacked 2D heterostructures, L Fan and WJ Yao, MATERIALS RESEARCH EXPRESS, 6, 105618 (2019). (DOI: 10.1088/2053-1591/ab3c44) (abstract)
Synergistic effects of surfactants and heterogeneous nanoparticles at oil-water interface: Insights from computations, TV Vu and DV Papavassiliou, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 553, 50-58 (2019). (DOI: 10.1016/j.jcis.2019.05.102) (abstract)
Enhanced tensile plasticity of a CuZr-based bulk metallic glass composite induced by ion irradiation, P Xue and S Pauly and WM Gan and SS Jiang and HB Fan and ZL Ning and YJ Huang and JF Sun, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 35, 2221-2226 (2019). (DOI: 10.1016/j.jmst.2019.06.003) (abstract)
New Si-Cu and Si-Ni anode materials for lithium-ion batteries, AY Galashev and YP Zaikov, JOURNAL OF APPLIED ELECTROCHEMISTRY, 49, 1027-1034 (2019). (DOI: 10.1007/s10800-019-01344-9) (abstract)
Structural features of 19Al(2)O(3)-19Fe(2)O(3)-62P(2)O(5) glass from a theoretical and experimental point of view, P Stoch and P Goj and M Ciecinska and A Stoch, JOURNAL OF NON-CRYSTALLINE SOLIDS, 521, 119499 (2019). (DOI: 10.1016/j.jnoncrysol.2019.119499) (abstract)
The connection of icosahedral and defective icosahedral clusters in medium range order structures of CuZrAl alloy, L Ren and TH Gao and R Ma and Q Xie and ZA Tian and Q Chen and YC Liang and XC Hu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 521, 119475 (2019). (DOI: 10.1016/j.jnoncrysol.2019.119475) (abstract)
Density and shear modulus changes occurring upon structural relaxation and crystallization of Zr-based bulk metallic glasses: In situ measurements and their interpretation, AS Makarov and YP Mitrofanov and RA Konchakov and NP Kobelev and K Csach and JC Qiao and VA Khonik, JOURNAL OF NON-CRYSTALLINE SOLIDS, 521, 119474 (2019). (DOI: 10.1016/j.jnoncrysol.2019.119474) (abstract)
Pressure-induced structural change of CaO-Al2O3-SiO2 melt: Insight from molecular dynamics simulation, NV Hong and NTT Ha and PK Hung and T Iitaka, MATERIALS CHEMISTRY AND PHYSICS, 236, 121839 (2019). (DOI: 10.1016/j.matchemphys.2019.121839) (abstract)
A fast neural network approach for direct covariant forces prediction in complex multi-element extended systems, JP Mailoa and M Kornbluth and S Batzner and G Samsonidze and ST Lam and J Vandermause and C Ablitt and N Molinari and B Kozinsky, NATURE MACHINE INTELLIGENCE, 1, 471-479 (2019). (DOI: 10.1038/s42256-019-0098-0) (abstract)
The influence of FEC on the solvation structure and reduction reaction of LiPF6/EC electrolytes and its implication for solid electrolyte interphase formation, TZ Hou and G Yang and NN Rajput and J Self and SW Park and J Nanda and KA Persson, NANO ENERGY, 64, 103881 (2019). (DOI: 10.1016/j.nanoen.2019.103881) (abstract)
Insights into the mechanical properties and fracture mechanism of Cadmium Telluride nanowire, MAM Munshi and S Majumder and M Motalab and S Saha, MATERIALS RESEARCH EXPRESS, 6, 105083 (2019). (DOI: 10.1088/2053-1591/ab3ba1) (abstract)
Heat Flux for Many-Body Interactions: Corrections to LAMMPS, P Boone and H Babaei and CE Wilmer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 5579-5587 (2019). (DOI: 10.1021/acs.jctc.9b00252) (abstract)
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Enhanced sieving from exfoliated MoS2 membranes via covalent functionalization, L Ries and E Petit and T Michel and CC Diogo and C Gervais and C Salameh and M Bechelany and S Balme and P Miele and N Onofrio and D Voiry, NATURE MATERIALS, 18, 1112-+ (2019). (DOI: 10.1038/s41563-019-0464-7) (abstract)
Viscoelastic damage behavior of fiber reinforced nanoparticle-filled epoxy nanocomposites: Multiscale modeling and experimental validation, B Arash and W Exner and R Rolfes, COMPOSITES PART B-ENGINEERING, 174, 107005 (2019). (DOI: 10.1016/j.compositesb.2019.107005) (abstract)
Graphene layer of hybrid graphene/hexagonal boron nitride model upon heating, HTT Nguyen, CARBON LETTERS, 29, 521-528 (2019). (DOI: 10.1007/s42823-019-00056-6) (abstract)
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Mechanical response of a bicontinuous copper-molybdenum nanocomposite: Experiments and simulations, N Beets and YC Cui and D Farkas and A Misra, ACTA MATERIALIA, 178, 79-89 (2019). (DOI: 10.1016/j.actamat.2019.07.045) (abstract)
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The interaction between vacancies and twin walls, junctions, and kinks, and their mechanical properties in ferroelastic materials, XM He and SZ Li and XD Ding and J Sun and SM Selbach and EKH Salje, ACTA MATERIALIA, 178, 26-35 (2019). (DOI: 10.1016/j.actamat.2019.07.051) (abstract)
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Molecular insights on the microstructures of nanoconfined glycerol and its aqueous solutions: The effects of interfacial properties, temperature, and glycerol concentration, W Zhu and C Zhang and YD Zhu and R An and XH Lu and YJ Shi and SY Jiang, JOURNAL OF MOLECULAR LIQUIDS, 291, 111238 (2019). (DOI: 10.1016/j.molliq.2019.111238) (abstract)
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Application of the Tersoff interatomic potential to pressure-induced polyamorphism of silicon, R Mukuno and M Ishimaru, JAPANESE JOURNAL OF APPLIED PHYSICS, 58, 101006 (2019). (DOI: 10.7567/1347-4065/ab42f3) (abstract)
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Energy dissipation of shock-generated stress waves through phase transformation and plastic deformation in NiTi alloys, F Yazdandoost and O Sadeghi and M Bakhtiari-Nejad and A Elnahhas and S Shahab and R Mirzaeifar, MECHANICS OF MATERIALS, 137, 103090 (2019). (DOI: 10.1016/j.mechmat.2019.103090) (abstract)
Molecular dynamics simulation of the uniaxial tensile test of silicon nanowires using the MEAM potential, WT Xu and WK Kim, MECHANICS OF MATERIALS, 137, 103140 (2019). (DOI: 10.1016/j.mechmat.2019.103140) (abstract)
Wrinkling behavior of graphene on substrates with different surface morphologies, DM Ru and CH Zhu and SH Dong and JH Zhao, MECHANICS OF MATERIALS, 137, 103144 (2019). (DOI: 10.1016/j.mechmat.2019.103144) (abstract)
Shear properties of the liquid bridge between two graphene films using a refined molecular kinetics theory and molecular dynamics simulations, JC Pan and N Wei and JH Zhao, MECHANICS OF MATERIALS, 137, 103124 (2019). (DOI: 10.1016/j.mechmat.2019.103124) (abstract)
Molecular-Dynamics Simulation of the Low-Temperature Surface Reconstruction of a GaAs(001) Surface during the Nanoindentation Process, ND Prasolov and AA Gutkin and PN Brunkov, SEMICONDUCTORS, 53, 1386-1388 (2019). (DOI: 10.1134/S1063782619100166) (abstract)
Importance of Erythrocyte Deformability for the Alignment of Malaria Parasite upon Invasion, S Hillringhaus and AK Dasanna and G Gompper and DA Fedosov, BIOPHYSICAL JOURNAL, 117, 1202-1214 (2019). (DOI: 10.1016/j.bpj.2019.08.027) (abstract)
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Cohesive Properties of Ionic Liquids Calculated from First Principles, C Cervinka and M Klajmon and V Stejfa, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 5563-5578 (2019). (DOI: 10.1021/acs.jctc.9b00625) (abstract)
Controlling the Interaction of Nanoparticles with Cell Membranes by the Polymeric Tether, SD Ni and YW Yin and XL Li and HM Ding and YQ Ma, LANGMUIR, 35, 12851-12857 (2019). (DOI: 10.1021/acs.langmuir.9b02010) (abstract)
Strain energy density approach for brittle fracture from nano to macroscale and breakdown of continuum theory, P Gallo and Y Hagiwara and T Shimada and T Kitamura, THEORETICAL AND APPLIED FRACTURE MECHANICS, 103, 102300 (2019). (DOI: 10.1016/j.tafmec.2019.102300) (abstract)
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Enhancement of Adhesion Strength of Perfluoroalkylpolyethers on Rough Glassy Silica for Antismudge Coatings, SH Lee and YN Ahn and V Botu and RJ Stewart and SY Oh, ACS APPLIED POLYMER MATERIALS, 1, 2613-2621 (2019). (DOI: 10.1021/acsapm.9b00499) (abstract)
Adsorption Kinetics in Open Nanopores as a Source of Low-Frequency Noise, S Gravelle and RR Netz and L Bocquet, NANO LETTERS, 19, 7265-7272 (2019). (DOI: 10.1021/acs.nanolett.9b02858) (abstract)
Entropy Can Bundle Nanowires in Good Solvents, HY Gao and S Bettscheider and T Kraus and MH Muser, NANO LETTERS, 19, 6993-6999 (2019). (DOI: 10.1021/acs.nanolett.9b02379) (abstract)
Nano-rolling: Roller Speed-Dependent Morphological Evolution and Mechanical Properties Enhancement in Nanoscale Mg, KV Reddy and S Pal, JOM, 71, 3407-3416 (2019). (DOI: 10.1007/s11837-019-03699-y) (abstract)
On the Crack-Tip Region Stress Field in Molecular Systems: The Case of Ideal Brittle Fracture, P Gallo, ADVANCED THEORY AND SIMULATIONS, 2, 1900146 (2019). (DOI: 10.1002/adts.201900146) (abstract)
Packing Structure of Antiparallel beta-Sheet Polyalanine Region in a Sequential Model Peptide of Nephila clavipes Dragline Silk Studied Using C-13 Solid-State NMR and MD Simulation, T Asakura and A Nishimura and A Aoki and A Naito, BIOMACROMOLECULES, 20, 3884-3894 (2019). (DOI: 10.1021/acs.biomac.9b00969) (abstract)
Effect of Polymer Chemistry on Chain Conformations in Hairy Nanoparticle Assemblies, NK Hansoge and S Keten, ACS MACRO LETTERS, 8, 1209-1215 (2019). (DOI: 10.1021/acsmacrolett.9b00526) (abstract)
Influence of Al2O3 nanoparticles on the stability and viscosity of nanofluids, MS Izadkhah and SZ Heris, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 138, 623-631 (2019). (DOI: 10.1007/s10973-019-08228-2) (abstract)
Rapid solidification of cobalt melt by molecular dynamics simulation, H Sun and ZY Jian and JF Xu and BQ Jiang and CX Liu, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 138, 287-296 (2019). (DOI: 10.1007/s10973-019-08143-6) (abstract)
What Can Infrared Spectra Tell Us about the Crystallinity of Nanosized Interstellar Silicate Dust Grains?, L Zamirri and AM Escatllar and JM Guiu and P Ugliengo and ST Bromley, ACS EARTH AND SPACE CHEMISTRY, 3, 2323-2338 (2019). (DOI: 10.1021/acsearthspacechem.9b00157) (abstract)
Atomistic simulation study on the crack growth stability of graphene under uniaxial tension and indentation, S Lee and NM Pugno and S Ryu, MECCANICA, 54, 1915-1926 (2019). (DOI: 10.1007/s11012-019-01027-x) (abstract)
Analytical Prediction of Gas Permeation through Graphene Nanopores of Varying Sizes: Understanding Transitions across Multiple Transport Regimes, Z Yuan and RP Misra and AG Rajan and MS Strano and D Blankschtein, ACS NANO, 13, 11809-11824 (2019). (DOI: 10.1021/acsnano.9b05779) (abstract)
Disentangling and Lamellar Thickening of Linear Polymers during Crystallization: Simulation of Bimodal and Unimodal Molecular Weight Distribution Systems, ZQ Zhaio and C Fusco and J Morthomas and M Perez and O Lame, ACS NANO, 13, 11310-11319 (2019). (DOI: 10.1021/acsnano.9b04459) (abstract)
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Atomistic Simulation on the Twin Boundary Migration in Mg under Shear Deformation, SC Song and Y Wang and Y Wang and X Wang, MATERIALS, 12, 3129 (2019). (DOI: 10.3390/ma12193129) (abstract)
Molecular Dynamics Simulations on the Demolding Process for Nanostructures with Different Aspect Ratios in Injection Molding, C Weng and DJ Yang and MY Zhou, MICROMACHINES, 10, 636 (2019). (DOI: 10.3390/mi10100636) (abstract)
Polymer Brush Friction in Cylindrical Geometries, KJ van der Weg and GCR van Eck and S de Beer, LUBRICANTS, 7, 84 (2019). (DOI: 10.3390/lubricants7100084) (abstract)
Solvent-induced depletion interactions in multiparticle collision dynamic simulations, M Wagner and M Ripoll, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 30, 1941008 (2019). (DOI: 10.1142/S0129183119410080) (abstract)
Elastic properties of vertically aligned carbon nanotubes: A molecular dynamics study, F Mehralian and RD Firouz-Abadi and AV Moshtagh, EUROPEAN PHYSICAL JOURNAL PLUS, 134, 544 (2019). (DOI: 10.1140/epjp/i2019-12903-8) (abstract)
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Importance of Interface in the Coarse-Grained Model of CNT/Epoxy Nanocomposites, K Duan and L Li and F Wang and WS Meng and YJ Hu and XL Wang, NANOMATERIALS, 9, 1479 (2019). (DOI: 10.3390/nano9101479) (abstract)
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Temperature-mediated fabrication, stress-induced crystallization and transformation: atomistic simulations of additively manufactured amorphous Cu pillars, ZY Zhao and JX Liu and AK Soh and C Tang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 075012 (2019). (DOI: 10.1088/1361-651X/ab3758) (abstract)
Atomistic Study of the Role of Defects on alpha -> epsilon Phase Transformations in Iron under Hydrostatic Compression, HT Luu and RGA Veiga and N Gunkelmann, METALS, 9, 1040 (2019). (DOI: 10.3390/met9101040) (abstract)
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Enhanced tensile properties of weight-reduced nanoporous carbon nanotube-aluminum composites, ME Suk, MATERIALS EXPRESS, 9, 801-807 (2019). (DOI: 10.1166/mex.2019.1561) (abstract)
Unusual size effects from tilted twin boundaries in nano-twinned metals, SX Huang and IJ Beyerlein and CZ Zhou, EXTREME MECHANICS LETTERS, 32, 100571 (2019). (DOI: 10.1016/j.eml.2019.100571) (abstract)
Surface segregation of hydrogen in free-standing Pd-H alloy nanofilms, H Cai and JW Mai and YX Gao and H Huang and S Sun and TY Zhang, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 62, 1735-1746 (2019). (DOI: 10.1007/s11431-019-9529-4) (abstract)
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Applying a machine learning interatomic potential to unravel the effects of local lattice distortion on the elastic properties of multi- principal element alloys, M Jafary-Zadeh and KH Khoo and R Laskowski and PS Branicio and AV Shapeev, JOURNAL OF ALLOYS AND COMPOUNDS, 803, 1054-1062 (2019). (DOI: 10.1016/j.jallcom.2019.06.318) (abstract)
Nanoindentation into a high-entropy alloy - An atomistic study, IA Alhafez and CJ Ruestes and EM Bringa and HM Urbassek, JOURNAL OF ALLOYS AND COMPOUNDS, 803, 618-624 (2019). (DOI: 10.1016/j.jallcom.2019.06.277) (abstract)
Atomistic understanding of deformation-induced heterogeneities in wire drawing and their effects on the tensile ductility of metallic glass wires, L Zhao and KC Chan and SD Feng and XZ Lu and SH Chen and G Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 803, 193-204 (2019). (DOI: 10.1016/j.jallcom.2019.06.268) (abstract)
Atomistic simulation of fracture in UO2 under tensile loading, XF Tian and LQ Ge and Y Yu and Y Wang and ZJ You and LS Li, JOURNAL OF ALLOYS AND COMPOUNDS, 803, 42-50 (2019). (DOI: 10.1016/j.jallcom.2019.06.267) (abstract)
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Elastostatic loading of metallic glass-crystal nanocomposites: Relationship of creep rate and interface energy, C Kalcher and T Brink and J Rohrer and A Stukowski and K Albe, PHYSICAL REVIEW MATERIALS, 3, 093605 (2019). (DOI: 10.1103/PhysRevMaterials.3.093605) (abstract)
Fully analytic valence force field model for the elastic and inner elastic properties of diamond and zincblende crystals, DSP Tanner and MA Caro and S Schulz and EP O'Reilly, PHYSICAL REVIEW B, 100, 094112 (2019). (DOI: 10.1103/PhysRevB.100.094112) (abstract)
A coarse-grained model of ionic liquid crystals: the effect of stoichiometry on the stability of the ionic nematic phase, G Saielli and K Satoh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 20327-20337 (2019). (DOI: 10.1039/c9cp03296g) (abstract)
Molecular dynamics simulations of silicon carbide nanowires under single-ion irradiation, WZ He and CQ Chen and ZP Xu, JOURNAL OF APPLIED PHYSICS, 126, 125902 (2019). (DOI: 10.1063/1.5121873) (abstract)
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Particle-mesh two-dimensional pattern reverse Monte Carlo analysis on filled-gels during uniaxial expansion, K Haita, SOFT MATTER, 15, 7237-7249 (2019). (DOI: 10.1039/c9sm01060b) (abstract)
Molecular dynamics study of the intercalation and conformational transition of poly (N-vinyl caprolactam), a thermosensitive polymer in hydrated Na-montmorillonite, M Camara and HL Liao and JF Xu and J Zhang and R Swai, POLYMER, 179, 121718 (2019). (DOI: 10.1016/j.polymer.2019.121718) (abstract)
Mapping a single-molecule folding process onto a topological space, M Heidari and V Satarifard and A Mashaghi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 20338-20345 (2019). (DOI: 10.1039/c9cp03175h) (abstract)
Molecular dynamics simulations of shock loading of nearly fully dense granular Ni-Al composites, YN Xiong and XF Li and SF Xiao and HQ Deng and BW Huang and WJ Zhu and WY Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 20252-20261 (2019). (DOI: 10.1039/c9cp02920f) (abstract)
A charge optimized many-body potential for iron/iron-fluoride systems, E Tangarife and AH Romero and J Mejia-Lopez, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 20118-20131 (2019). (DOI: 10.1039/c9cp01927h) (abstract)
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Insights into interphase thickness characterization for graphene/epoxy nanocomposites: a molecular dynamics simulation, AA Sahraei and AH Mokarizadeh and D George and D Rodrigue and M Baniassadi and M Foroutan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 19890-19903 (2019). (DOI: 10.1039/c9cp04091a) (abstract)
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Atomistic investigation of the deformation mechanisms in nanocrystalline Cu with amorphous intergranular films, AH Neelav and S Pal and C Deng, JOURNAL OF APPLIED PHYSICS, 126, 125101 (2019). (DOI: 10.1063/1.5119150) (abstract)
Multiscale modeling of damaged surface topology in a hypersonic boundary, NA Mehta and DA Levin, JOURNAL OF CHEMICAL PHYSICS, 151, 124710 (2019). (DOI: 10.1063/1.5117834) (abstract)
Vitrification and nanocrystallization of pure liquid Ni studied using molecular-dynamics simulation, DV Louzguine-Luzgin and M Miyama and K Nishio and AA Tsarkov and AL Greer, JOURNAL OF CHEMICAL PHYSICS, 151, 124502 (2019). (DOI: 10.1063/1.5119307) (abstract)
Ion transport in backbone-embedded polymerized ionic liquids, JR Keith and V Ganesan, JOURNAL OF CHEMICAL PHYSICS, 151, 124902 (2019). (DOI: 10.1063/1.5121436) (abstract)
Structure and phase behavior of polymer-linked colloidal gels, MP Howard and RB Jadrich and BA Lindquist and F Khabaz and RT Bonnecaze and DJ Milliron and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 151, 124901 (2019). (DOI: 10.1063/1.5119359) (abstract)
Adversarial-residual-coarse-graining: Applying machine learning theory to systematic molecular coarse-graining, AEP Durumeric and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 151, 124110 (2019). (DOI: 10.1063/1.5097559) (abstract)
Quality enhancement of low temperature metal organic chemical vapor deposited MoS2: an experimental and computational investigation, Z Islam and KH Zhang and J Robinson and A Haque, NANOTECHNOLOGY, 30, 395402 (2019). (DOI: 10.1088/1361-6528/ab2c3a) (abstract)
The hidden structure of human enamel, E Beniash and CA Stifler and CY Sun and GS Jung and Z Qin and MJ Buehler and PUPA Gilbert, NATURE COMMUNICATIONS, 10, 4383 (2019). (DOI: 10.1038/s41467-019-12185-7) (abstract)
Defect-Mediated Anisotropic Lattice Expansion in Ceramics as Evidence for Nonthermal Coupling between Electromagnetic Fields and Matter, SK Jha and N Nakamura and SY Zhang and LS Su and PM Smith and XL Phuah and H Wang and HY Wang and JS Okasinski and AJH McGaughey and B Reeja-Jayan, ADVANCED ENGINEERING MATERIALS, 21, 1900762 (2019). (DOI: 10.1002/adem.201900762) (abstract)
Multiscale Investigation of Interfacial Thermal Properties of n-Octadecane Enhanced with Multilayer Graphene, S Hajilar and B Shafei, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 23297-23305 (2019). (DOI: 10.1021/acs.jpcc.9b03042) (abstract)
Dynamics and Vibrational Spectroscopy of Alcohols in Ionic Liquids: Methanol and Ethanol, DJ Floisand and TC Miller and SA Corcelli, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 8113-8122 (2019). (DOI: 10.1021/acs.jpcb.9b07122) (abstract)
Spontaneous Crystallization of a Supercooled Lennard-Jones Liquid: Molecular Dynamics Simulation, VG Baidakov and KR Protsenko, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 8103-8112 (2019). (DOI: 10.1021/acs.jpcb.9b06618) (abstract)
Estimation of heat transfer coefficient of water and ethylene glycol mixture in nanopipe via non-equilibrium coarse-grained molecular dynamics, EM Go and E Shin and J Cha and SK Kwak, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 77, 128-134 (2019). (DOI: 10.1016/j.jiec.2019.04.027) (abstract)
Interstitial clustering in metallic systems as a source for the formation of the icosahedral matrix and defects in the glassy state, RA Konchakov and AS Makarov and NP Kobelev and AM Glezer and G Wilde and VA Khonik, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 385703 (2019). (DOI: 10.1088/1361-648X/ab29d4) (abstract)
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Giant Thermoelectric Response of Nanofluidic Systems Driven by Water Excess Enthalpy, L Fu and L Joly and S Merabia, PHYSICAL REVIEW LETTERS, 123, 138001 (2019). (DOI: 10.1103/PhysRevLett.123.138001) (abstract)
Understanding the structure and dynamical properties of stretched water by molecular dynamics simulation, XW Liu and W Wei and MB Wu and K Liu and S Li, MOLECULAR PHYSICS, 117, 3852-3859 (2019). (DOI: 10.1080/00268976.2019.1669835) (abstract)
Decoding Liquid Crystal Oligomer Phase Transitions: Toward Molecularly Engineered Shape Changing Materials, YH Guo and J Lee and J Son and SK Ahn and JMY Carrillo and BG Sumpter, MACROMOLECULES, 52, 6878-6888 (2019). (DOI: 10.1021/acs.macromol.9b01218) (abstract)
Rapid Water Harvesting and Nonthermal Drying in Humid Air by N-Doped Graphene Micropads, YY Wan and Y Gao and J Wang and YQ Yang and ZH Xia, LANGMUIR, 35, 12389-12399 (2019). (DOI: 10.1021/acs.langmuir.9b01852) (abstract)
Thermodynamic Control of Amorphous Precursor Phases for Calcium Carbonate via Additive Ions, GY Jung and E Shin and JH Park and BY Choi and SW Lee and SK Kwak, CHEMISTRY OF MATERIALS, 31, 7547-7557 (2019). (DOI: 10.1021/acs.chemmater.9b02346) (abstract)
Enhanced Antifouling Feed Spacer Made from a Carbon Nanotube- Polypropylene Nanocomposite, H Kitano and K Takeuchi and J Ortiz-Medina and R Cruz-Silva and A Morelos-Gomez and M Fujii and M Obata and A Yamanaka and S Tejima and M Fujishige and N Akuzawa and A Yamaguchi and M Endo, ACS OMEGA, 4, 15496-15503 (2019). (DOI: 10.1021/acsomega.9b01757) (abstract)
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Thermodynamic, structural, and mechanical properties of fluoropolymers from molecular dynamics simulation: Comparison of force fields, E Tamir and A Sidess and S Srebnik, CHEMICAL ENGINEERING SCIENCE, 205, 332-340 (2019). (DOI: 10.1016/j.ces.2019.05.007) (abstract)
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Experimental validation of interpolation method for pair correlations in model crystals, EV Yakovlev and M Chaudhuri and NP Kryuchkov and PV Ovcharov and AV Sapelkin and SO Yurchenko, JOURNAL OF CHEMICAL PHYSICS, 151, 114502 (2019). (DOI: 10.1063/1.5116176) (abstract)
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A New Electrolyte Formulation for Securing High Temperature Cycling and Storage Performances of Na-Ion Batteries, GC Yan and K Reeves and D Foix and ZJ Li and C Cometto and S Mariyappan and M Salanne and JM Tarascon, ADVANCED ENERGY MATERIALS, 9, 1901431 (2019). (DOI: 10.1002/aenm.201901431) (abstract)
Nuclear Quantum Effects in Hydrophobic Nanoconfinement, BR Shrestha and S Pillai and A Santana and SH Donaldson and TA Pascal and H Mishra, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 5530-5535 (2019). (DOI: 10.1021/acs.jpclett.9b01835) (abstract)
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Dynamic formation and destruction process of stacking fault tetrahedra in single-crystal Ni during nanoscale cryo-rolling, KV Reddy and S Pal, PHILOSOPHICAL MAGAZINE LETTERS, 99, 253-260 (2019). (DOI: 10.1080/09500839.2019.1667545) (abstract)
Studies and Theoretical Optimization of CL-20: RDX Cocrystal, JV Viswanath and B Shanigaram and P Vijayadarshan and TV Chowadary and A Gupta and K Bhanuprakash and SR Niranjana and A Venkataraman, PROPELLANTS EXPLOSIVES PYROTECHNICS (2019). (DOI: 10.1002/prep.201900126) (abstract)
Thermodynamic properties of the 3D Lennard-Jones/spline model, B Hafskjold and KP Travis and AB Hass and M Hammer and A Aasen and O Wilhelmsen, MOLECULAR PHYSICS, 117, 3754-3769 (2019). (DOI: 10.1080/00268976.2019.1664780) (abstract)
Computational Reverse-Engineering Analysis for Scattering Experiments on Amphiphilic Block Polymer Solutions, DJ Beltran-Villegas and MG Wessels and JY Lee and Y Song and KL Wooley and DJ Pochan and A Jayaraman, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 141, 14916-14930 (2019). (DOI: 10.1021/jacs.9b08028) (abstract)
Accurate configurational and kinetic statistics in discrete-time Langevin systems, LFG Jensen and N Gronbech-Jensen, MOLECULAR PHYSICS, 117, 2511-2526 (2019). (DOI: 10.1080/00268976.2019.1570369) (abstract)
Polymer Modeling Predicts Chromosome Reorganization in Senescence, M Chiang and D Michieletto and CA Brackley and N Rattanavirotkul and H Mohammed and D Marenduzzo and T Chandra, CELL REPORTS, 28, 3212-+ (2019). (DOI: 10.1016/j.celrep.2019.08.045) (abstract)
The impact of swift electrons on the segregation of Ni-Au nanoalloys, D Knez and M Schnedlitz and M Lasserus and AW Hauser and WE Ernst and F Hofer and G Kothleitner, APPLIED PHYSICS LETTERS, 115, 123103 (2019). (DOI: 10.1063/1.5093472) (abstract)
Solidification of the Lennard-Jones fluid near a wall in thermohydrodynamic lubrication, K Nakamura and R Ookawa and S Yasuda, PHYSICAL REVIEW E, 100, 033109 (2019). (DOI: 10.1103/PhysRevE.100.033109) (abstract)
Connection between sliding friction and phonon lifetimes: Thermostat- induced thermolubricity effects in molecular dynamics simulations, RLC Vink, PHYSICAL REVIEW B, 100, 094305 (2019). (DOI: 10.1103/PhysRevB.100.094305) (abstract)
Size-dependent mode contributions to the thermal transport of suspended and supported graphene, JH Zou and XT Xu and BY Cao, APPLIED PHYSICS LETTERS, 115, 123105 (2019). (DOI: 10.1063/1.5115060) (abstract)
Exploiting Synergistic Effects of Intermolecular Interactions To Synthesize Hybrid Rejuvenators To Revitalize Aged Asphalt, F Pahlavan and A Samieadel and SG Deng and E Fini, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 7, 15514-15525 (2019). (DOI: 10.1021/acssuschemeng.9b03263) (abstract)
Surface morphology effect on the evaporation of water on graphene oxide: A molecular dynamics study, HT Kieu and K Zhou and AWK Law, APPLIED SURFACE SCIENCE, 488, 335-342 (2019). (DOI: 10.1016/j.apsusc.2019.05.247) (abstract)
Tensile property enhancement of defective graphene/epoxy nanocomposite by hydrogen functionalization, R Sun and LL Li and C Feng and S Kitipornchai and J Yang, COMPOSITE STRUCTURES, 224, 111079 (2019). (DOI: 10.1016/j.compstruct.2019.111079) (abstract)
The prominent combination of ultrahigh strength and superior tensile plasticity in Cu-Zr nanoglass connected by oxide interfaces: A molecular dynamics study, M Zhang and QM Li and JC Zhang and GP Zheng and XY Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 801, 318-326 (2019). (DOI: 10.1016/j.jallcom.2019.06.097) (abstract)
Molecular dynamics study of the hydrogen and helium interaction in tungsten, XC Li and T Lu and XD Pan and YP Xu and GJ Niu and Q Xu and HS Zhou and GN Luo, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 455, 114-117 (2019). (DOI: 10.1016/j.nimb.2019.06.033) (abstract)
The growth and release of helium bubbles near tungsten surface studied with molecular dynamics simulations, YL Zhou and CW Yuan and T Li and XM Tao and YF Ouyang, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 455, 66-73 (2019). (DOI: 10.1016/j.nimb.2019.06.023) (abstract)
Molecular dynamics study of the material property changes induced by accumulated point defects in graphite, R Li and B Liu and F Gao, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 455, 52-56 (2019). (DOI: 10.1016/j.nimb.2019.05.076) (abstract)
Modelling the effect of hydrogen on crack growth in zirconium, AL Lloyd and R Smith and MJ Wootton and J Andrews and J Arul and HP Muruva and G Vinod, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 455, 13-20 (2019). (DOI: 10.1016/j.nimb.2019.06.017) (abstract)
Electrode polarization effects on interfacial kinetics of ionic liquid at graphite surface: An extended lagrangian-based constant potential molecular dynamics simulation study, T Inagaki and M Nagaoka, JOURNAL OF COMPUTATIONAL CHEMISTRY, 40, 2131-2145 (2019). (DOI: 10.1002/jcc.25865) (abstract)
Molecular dynamics study on transport properties of supercritical working fluids: Literature review and case study, XH Nie and ZY Du and L Zhao and S Deng and Y Zhang, APPLIED ENERGY, 250, 63-80 (2019). (DOI: 10.1016/j.apenergy.2019.04.156) (abstract)
Survey of grain boundary migration and thermal behavior in Ni at low homologous temperatures, TT Yu and S Yang and C Deng, ACTA MATERIALIA, 177, 151-159 (2019). (DOI: 10.1016/j.actamat.2019.07.034) (abstract)
Determination of the accuracy and reliability of molecular dynamics simulations in estimating the melting point of iron: Roles of interaction potentials and initial system configurations, KJ Li and R Khanna and JL Zhang and GY Li and HT Li and CH Jiang and MM Sun and ZM Wang and YS Bu and M Bouhadja and ZJ Liu and M Barati, JOURNAL OF MOLECULAR LIQUIDS, 290, 111204 (2019). (DOI: 10.1016/j.molliq.2019.111204) (abstract)
Molecular dynamics simulation of solar salt (NaNO3-KNO3) mixtures, A Anagnostopoulos and A Alexiadis and Y Ding, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 200, 109897 (2019). (DOI: 10.1016/j.solmat.2019.04.019) (abstract)
Oil diffusion in shale nanopores: Insight of molecular dynamics simulation, W Zhang and QH Feng and S Wang and XD Xing, JOURNAL OF MOLECULAR LIQUIDS, 290, 111183 (2019). (DOI: 10.1016/j.molliq.2019.111183) (abstract)
Melting thermodynamics of oligonucleic acids conjugated with relatively solvophobic linear polymers: A coarse-grained molecular simulation study, A Prhashanna and A Jayaraman, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 57, 1196-1208 (2019). (DOI: 10.1002/polb.24780) (abstract)
Mutual information does not detect growing correlations in the propensity of a model molecular liquid, A Tripodo and A Giuntoli and M Malvaldi and D Leporini, SOFT MATTER, 15, 6784-6790 (2019). (DOI: 10.1039/c9sm01143a) (abstract)
Inertial extended-Lagrangian scheme for solving charge equilibration models, I Leven and T Head-Gordon, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 18652-18659 (2019). (DOI: 10.1039/c9cp02979f) (abstract)
Phonon transport across crystal-phase interfaces and twin boundaries in semiconducting nanowires, J Carrete and M Lopez-Suarez and M Raya- Moreno and AS Bochkarev and M Royo and GKH Madsen and X Cartoixa and N Mingo and R Rurali, NANOSCALE, 11, 16007-16016 (2019). (DOI: 10.1039/c9nr05274g) (abstract)
Density-dependent finite system-size effects in equilibrium molecular dynamics estimation of shear viscosity: Hydrodynamic and configurational study, KS Kim and C Kim and GE Karniadakis and EK Lee and JJ Kozak, JOURNAL OF CHEMICAL PHYSICS, 151, 104101 (2019). (DOI: 10.1063/1.5113751) (abstract)
Morphology and proton diffusion in a coarse-grained model of sulfonated poly(phenylenes), JA Clark and EE Santiso and AL Frischknecht, JOURNAL OF CHEMICAL PHYSICS, 151, 104901 (2019). (DOI: 10.1063/1.5116684) (abstract)
Assessing relationships between self-diffusion coefficient and viscosity in Ni-Al alloys based on the pair distribution function, QL Cao and F Tu and L Xue and FH Wang, JOURNAL OF APPLIED PHYSICS, 126, 105108 (2019). (DOI: 10.1063/1.5109598) (abstract)
The role of pressure in inverse design for assembly, BA Lindquist and RB Jadrich and MP Howard and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 151, 104104 (2019). (DOI: 10.1063/1.5112766) (abstract)
Gaussian approximation potential for studying the thermal conductivity of silicene, CZ Zhang and Q Sun, JOURNAL OF APPLIED PHYSICS, 126, 105103 (2019). (DOI: 10.1063/1.5119281) (abstract)
Improvements of mechanical properties of multilayer open-hole graphene papers, YX Xia and YY Li and CH Zhu and N Wei and JH Zhao, JOURNAL OF APPLIED PHYSICS, 126, 104301 (2019). (DOI: 10.1063/1.5117271) (abstract)
Failure mode transformation of ZnO nanowires under uniaxial compression: from phase transition to buckling, ZW Wang and QB Hu and JH Zhao and C Li, NANOTECHNOLOGY, 30, 375702 (2019). (DOI: 10.1088/1361-6528/ab269e) (abstract)
Ultrafast isomerization-induced cooperative motions to higher molecular orientation in smectic liquid-crystalline azobenzene molecules, M Hada and D Yamaguchi and T Ishikawa and T Sawa and K Tsuruta and K Ishikawa and SY Koshihara and Y Hayashi and T Kato, NATURE COMMUNICATIONS, 10, 4159 (2019). (DOI: 10.1038/s41467-019-12116-6) (abstract)
Xenon Recovery by DD3R Zeolite Membranes: Application in Anaesthetics, XR Wang and YT Zhang and XY Wang and E Andres-Garcia and P Du and L Giordano and L Wang and Z Hong and XH Gu and S Murad and F Kapteijn, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 58, 15518-15525 (2019). (DOI: 10.1002/anie.201909544) (abstract)
Highly selective 3D porous graphene membrane for organic gas separation derived from polyphenylene, H Jiang and XL Cheng, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 44, 24267-24276 (2019). (DOI: 10.1016/j.ijhydene.2019.07.178) (abstract)
Implications of the Interface Modeling Approach on the Heat Transfer across Graphite-Water Interfaces, CU Gonzalez-Valle and LE Paniagua- Guerra and B Ramos-Alvarado, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 22311-22323 (2019). (DOI: 10.1021/acs.jpcc.9b05680) (abstract)
Molecular Adsorption and Transport at Liposome Surfaces Studied by Molecular Dynamics Simulations and Second Harmonic Generation Spectroscopy, P Hamal and H Nguyenhuu and VS Don and RR Kumal and R Kumar and RL McCarley and LH Haber, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 7722-7730 (2019). (DOI: 10.1021/acs.jpcb.9b05954) (abstract)
Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the beta to omega transformation in titanium, D Korbmacher and A Glensk and AI Duff and MW Finnis and B Grabowski and J Neugebauer, PHYSICAL REVIEW B, 100, 104110 (2019). (DOI: 10.1103/PhysRevB.100.104110) (abstract)
Water Film or Water Bridge? Influence of Self-Generated Electric Field on Coexisting Patterns of Water and Methane in Clay Nanopores, YZ Hao and XT Jia and ZW Lu and DT Lu and PC Li, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 22656-22664 (2019). (DOI: 10.1021/acs.jpcc.9b06519) (abstract)
Teaching an Old Dog New Tricks: Machine Learning an Improved TIP3P Potential Model for Liquid-Vapor Phase Phenomena, TD Loeffler and H Chan and K Sasikumar and B Narayanan and MJ Cherukara and S Gray and SKRS Sankaranarayanan, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 22643-22655 (2019). (DOI: 10.1021/acs.jpcc.9b06348) (abstract)
Conformational Properties of PAMAM Dendrimers Adsorbed on the Gold Surface Studied by Molecular Dynamics Simulation, P Wolski and T Panczyk, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 22603-22613 (2019). (DOI: 10.1021/acs.jpcc.9b05752) (abstract)
Energetics of Solvent-Based Deposition of Fullerene Derivative on the Inorganic-Organic Hybrid Lead Halide Perovskite Surface, MFN Taufique and S Choudhury and S Banerjee, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 22368-22376 (2019). (DOI: 10.1021/acs.jpcc.9b06093) (abstract)
Sensitivity of the Shock Initiation Threshold of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) to Nuclear Quantum Effects, BW Hamilton and MP Kroonblawd and MM Islam and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 21969-21981 (2019). (DOI: 10.1021/acs.jpcc.9b05409) (abstract)
Exploring the link between crystal defects and nonaffine displacement fluctuations, P Popli and S Kayal and P Sollich and S Sengupta, PHYSICAL REVIEW E, 100, 033002 (2019). (DOI: 10.1103/PhysRevE.100.033002) (abstract)
Chemical effect on the structural and dynamical properties in Zr-Ni-Al liquids, HL Peng and F Yang and ST Liu and D Holland-Moritz and T Kordel and T Hansen and T Voigtmann, PHYSICAL REVIEW B, 100, 104202 (2019). (DOI: 10.1103/PhysRevB.100.104202) (abstract)
Molecular Insight into Water Transport through Heterogeneous GO-based Two-Dimensional Nanocapillary, TF Xu and M Zhang and ZJ Xu and XN Yang, ACS APPLIED MATERIALS & INTERFACES, 11, 33409-33418 (2019). (DOI: 10.1021/acsami.9b09330) (abstract)
Pressure dependence of the structure of liquid NiTi: a molecular dynamics study, R Arifin and M Malyadi and Munaji and GA Buntoro and Darminto, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 365401 (2019). (DOI: 10.1088/1361-648X/ab25b4) (abstract)
Understanding the improved electrochemical performance of nitrogen- doped hard carbons as an anode for sodium ion battery, A Agrawal and S Janakiraman and K Biswas and A Venimadhav and SK Srivastava and S Ghosh, ELECTROCHIMICA ACTA, 317, 164-172 (2019). (DOI: 10.1016/j.electacta.2019.05.158) (abstract)
First-principles-based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition, DV Ilyin and WA Goddard and JJ Oppenheim and T Cheng, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 116, 18202-18208 (2019). (DOI: 10.1073/pnas.1701383115) (abstract)
Atomic-Scale Characterization of Slip Deformation and Nanometric Machinability of Single-Crystal 6H-SiC, BB Meng and DD Yuan and SL Xu, NANOSCALE RESEARCH LETTERS, 14, 309 (2019). (DOI: 10.1186/s11671-019-3123-7) (abstract)
Towards the realistic computer model of precipitation polymerization microgels, VY Rudyak and EY Kozhunova and AV Chertovich, SCIENTIFIC REPORTS, 9, 13052 (2019). (DOI: 10.1038/s41598-019-49512-3) (abstract)
Interpretation and Automatic Generation of Fermi-Orbital Descriptors, S Schwalbe and K Trepte and L Fiedler and AI Johnson and J Kraus and T Hahn and JE Peralta and KA Jackson and J Kortus, JOURNAL OF COMPUTATIONAL CHEMISTRY, 40, 2843-2857 (2019). (DOI: 10.1002/jcc.26062) (abstract)
Effects of Side Chains on Polymer Knots, L Dai and BW Soh and PS Doyle, MACROMOLECULES, 52, 6792-6800 (2019). (DOI: 10.1021/acs.macromol.9b01425) (abstract)
Effect of Macromonomer Branching on Structural Features and Solution Properties of Long-Subchain Hyperbranched Polymers: The Case of Four-Arm Star Macromonomers, NR Hao and A Umair and M Zhu and XZ Duan and LW Li, MACROMOLECULES, 52, 6566-6577 (2019). (DOI: 10.1021/acs.macromol.9b01103) (abstract)
Interfacial Dynamics Governs the Mechanical Properties of Glassy Polymer Thin Films, WJ Xia and T Lan, MACROMOLECULES, 52, 6547-6554 (2019). (DOI: 10.1021/acs.macromol.9b01235) (abstract)
Bending of Multilayer van der Waals Materials, GR Wang and ZH Dai and JK Xiao and SZ Feng and CX Weng and LQ Liu and ZP Xu and R Huang and Z Zhang, PHYSICAL REVIEW LETTERS, 123, 116101 (2019). (DOI: 10.1103/PhysRevLett.123.116101) (abstract)
Stacking- and chirality-dependent collapse of single-walled carbon nanotubes: A large-scale density-functional study, A Impellizzeri and P Briddon and CP Ewels, PHYSICAL REVIEW B, 100, 115410 (2019). (DOI: 10.1103/PhysRevB.100.115410) (abstract)
Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study, LA Selis and JM Seminario, RSC ADVANCES, 9, 27835-27848 (2019). (DOI: 10.1039/c9ra05067a) (abstract)
Molecular dynamics simulations of Janus nanoparticles in a fluid flow, S Safaei and AYM Archereau and SC Hendy and GR Willmott, SOFT MATTER, 15, 6742-6752 (2019). (DOI: 10.1039/c9sm00694j) (abstract)
Maximally stiffening composites require maximally coupled rather than maximally entangled polymer species, D Michieletto and R Fitzpatrick and RM Robertson-Anderson, SOFT MATTER, 15, 6703-6717 (2019). (DOI: 10.1039/c9sm01461f) (abstract)
The influence of curvature on domain distribution in binary mixture membranes, W Li and JMY Carrillo and J Katsaras and BG Sumpter and R Ashkar and R Kumar, SOFT MATTER, 15, 6642-6649 (2019). (DOI: 10.1039/c9sm01262a) (abstract)
Modeling of the phase transition inside graphene nanobubbles filled with ethane, E Iakovlev and P Zhilyaev and I Akhatov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 18099-18104 (2019). (DOI: 10.1039/c9cp03461g) (abstract)
ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals, HS Huang and LQ Ai and ACT van Duin and M Chen and YJ Lu, JOURNAL OF CHEMICAL PHYSICS, 151, 094503 (2019). (DOI: 10.1063/1.5112794) (abstract)
Correlations among atomic mobility, microstructure and local stress of shear bands and necking regions in notched Cu50Zr50 metallic glasses, GJ Yang and MX Wang and LT Kong and JF Li, JOURNAL OF APPLIED PHYSICS, 126, 095102 (2019). (DOI: 10.1063/1.5109954) (abstract)
Atomistic simulations of tungsten nanotubes under uniform tensile loading, T Trusty and SZ Xu and IJ Beyerlein, JOURNAL OF APPLIED PHYSICS, 126, 095105 (2019). (DOI: 10.1063/1.5110167) (abstract)
A polyrotaxanated covalent organic network based on viologen and cucurbit7uril, G Das and SK Sharma and T Prakasam and F Gandara and R Mathew and N Alkhatib and N Saleh and R Pasricha and JC Olsen and M Baias and S Kirmizialtin and R Jagannathan and A Trabolsi, COMMUNICATIONS CHEMISTRY, 2, 106 (2019). (DOI: 10.1038/s42004-019-0207-3) (abstract)
Development of a new parameter optimization scheme for a reactive force field based on a machine learning approach, H Nakata and SD Bai, JOURNAL OF COMPUTATIONAL CHEMISTRY, 40, 2000-2012 (2019). (DOI: 10.1002/jcc.25841) (abstract)
Anisotropic strain effects in small-twist-angle graphene on graphite, M Szendro and A Palinkas and P Sule and Z Osvath, PHYSICAL REVIEW B, 100, 125404 (2019). (DOI: 10.1103/PhysRevB.100.125404) (abstract)
Reaction Mechanisms and Interfacial Behaviors of Sodium Silicate Glass in an Aqueous Environment from Reactive Force Field-Based Molecular Dynamics Simulations, L Deng and K Miyatani and S Amma and M Suehara and M Ono and Y Yamamoto and S Urata and JC Du, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 21538-21547 (2019). (DOI: 10.1021/acs.jpcc.9b05030) (abstract)
Phase, Structure, and Dynamics of the Hydration Layer Probed by Atomic Force Microscopy, L Bai and Z Zhang and J Jang, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 21528-21537 (2019). (DOI: 10.1021/acs.jpcc.9b04736) (abstract)
Effect of velocity on polytetrafluoroethylene friction coefficient using molecular dynamics simulaiton, D Pan and CX Liu and ZY Zhang and YJ Gao and XH Hao, ACTA PHYSICA SINICA, 68, 176801 (2019). (DOI: 10.7498/aps.68.20190495) (abstract)
Molecular simulations of phenol and ibuprofen removal from water using multilayered graphene oxide membranes, D Bahamon and LF Vega, MOLECULAR PHYSICS, 117, 3703-3714 (2019). (DOI: 10.1080/00268976.2019.1662129) (abstract)
Network Topology of the States Probed by a Glassy Polymer during Physical Aging, GG Vogiatzis and LCA van Breemen and M Hutter, MACROMOLECULAR THEORY AND SIMULATIONS, 28, 1900036 (2019). (DOI: 10.1002/mats.201900036) (abstract)
Phase Transition Pathway Sampling via Swarm Intelligence and Graph Theory, L Zhu and RE Cohen and TA Strobel, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 5019-5026 (2019). (DOI: 10.1021/acs.jpclett.9b01715) (abstract)
Nanoparticle Loading of Unentangled Polymers Induces Entanglement-Like Relaxation Modes and a Broad Sol-Gel Transition, XZ Cao and H Merlitz and MG Forest, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 4968-4973 (2019). (DOI: 10.1021/acs.jpclett.9b01954) (abstract)
Gradient structure regulated plastic deformation mechanisms in polycrystalline nanotwinned copper, J Sun and HF Ye and J Tao and Q Li and JY Zhang and LM Shen and YG Zheng and HW Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 52, 365304 (2019). (DOI: 10.1088/1361-6463/ab29ca) (abstract)
Mixing rate in Classical Many Body Systems, G Frenkel and M Schwartz, SCIENTIFIC REPORTS, 9, 12784 (2019). (DOI: 10.1038/s41598-019-47269-3) (abstract)
Tuning Water Slip Behavior in Nanochannels Using Self-Assembled Monolayers, DZ Huang and T Zhang and GP Xiong and LJ Xu and ZG Qu and E Lee and TF Luo, ACS APPLIED MATERIALS & INTERFACES, 11, 32481-32488 (2019). (DOI: 10.1021/acsami.9b09509) (abstract)
Mesoscale simulation of aggregation of imogolite nanotubes from potential of mean force interactions, HJ Zhu and AJ Whittle and RJM Pellenq and K Loannidou, MOLECULAR PHYSICS, 117, 3445-3455 (2019). (DOI: 10.1080/00268976.2019.1660817) (abstract)
Superioniclike Diffusion in an Elemental Crystal: bcc Titanium, DG Sangiovanni and J Klarbring and D Smirnova and NV Skripnyak and D Gambino and M Mrovec and SI Simak and IA Abrikosov, PHYSICAL REVIEW LETTERS, 123, 105501 (2019). (DOI: 10.1103/PhysRevLett.123.105501) (abstract)
Modeling emission of acoustic energy during bubble expansion in PICO bubble chambers, T Kozynets and S Fallows and CB Krauss, PHYSICAL REVIEW D, 100, 052001 (2019). (DOI: 10.1103/PhysRevD.100.052001) (abstract)
Atomic energy mapping of neural network potential, D Yoo and K Lee and W Jeong and D Lee and S Watanabe and S Han, PHYSICAL REVIEW MATERIALS, 3, 093802 (2019). (DOI: 10.1103/PhysRevMaterials.3.093802) (abstract)
Continuum model for the core of a straight mixed dislocation, M Boleininger and SL Dudarev, PHYSICAL REVIEW MATERIALS, 3, 093801 (2019). (DOI: 10.1103/PhysRevMaterials.3.093801) (abstract)
Paths towards equilibrium in molecular systems: The case of water, A Gijon and A Lasanta and ER Hernandez, PHYSICAL REVIEW E, 100, 032103 (2019). (DOI: 10.1103/PhysRevE.100.032103) (abstract)
Evaluation of permeability applicability based on continuum mechanics law in fluid flow through graphene membrane, T Yamada and R Matsuzaki, SCIENTIFIC REPORTS, 9, 12677 (2019). (DOI: 10.1038/s41598-019-49131-y) (abstract)
Neural networks-based variationally enhanced sampling, L Bonati and YY Zhang and M Parrinello, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 116, 17641-17647 (2019). (DOI: 10.1073/pnas.1907975116) (abstract)
Evaluation of Simple Amides in the Selective Recovery of Gold from Secondary Sources by Solvent Extraction, ED Doidge and LMM Kinsman and YR Ji and I Carson and AJ Duffy and IA Kordas and E Shao and PA Tasker and BT Ngwenya and CA Morrison and JB Love, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 7, 15019-15029 (2019). (DOI: 10.1021/acssuschemeng.9b03436) (abstract)
Pressure-induced structural phase transition and vacancy filling in titanium monoxide TiO up to 50 GPa, JF Ding and TT Ye and HC Zhang and X Yang and H Zeng and CG Zhang and XL Wang, APPLIED PHYSICS LETTERS, 115, 101902 (2019). (DOI: 10.1063/1.5111190) (abstract)
Removal of 1,4-dioxane by titanium silicalite-1: Separation mechanisms and bioregeneration of sorption sites, RH Chen and L Cun and NW Johnson and L Zhang and S Mahendra and Y Liu and YH Dong and MF Chen, CHEMICAL ENGINEERING JOURNAL, 371, 193-202 (2019). (DOI: 10.1016/j.cej.2019.03.285) (abstract)
Tribological Performance of the R1233zd Refrigerant in Extreme Confinement at the Nanoasperity Level: A Molecular Dynamics Study Using an ab Initio-Based Force Field, S Tromp and L Joly and M Cobian and N Fillot, TRIBOLOGY LETTERS, 67 (2019). (DOI: 10.1007/s11249-019-1180-9) (abstract)
Rheological Properties of Liquids Under Conditions of Elastohydrodynamic Lubrication, V Jadhao and MO Robbins, TRIBOLOGY LETTERS, 67 (2019). (DOI: 10.1007/s11249-019-1178-3) (abstract)
Fear propagation and the evacuation dynamics, FE Cornes and GA Frank and CO Dorso, SIMULATION MODELLING PRACTICE AND THEORY, 95, 112-133 (2019). (DOI: 10.1016/j.simpat.2019.04.012) (abstract)
Water's behaviour on Ca-rich tricalcium silicate surfaces for various degrees of hydration: A molecular dynamics investigation, J Claverie and F Bernard and JMM Cordeiro and S Kamali-Bernard, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 132, 48-55 (2019). (DOI: 10.1016/j.jpcs.2019.03.020) (abstract)
Insights into friction dependence of carbon nanoparticles as oil-based lubricant additive at amorphous carbon interface, XW Li and XW Xu and Y Zhou and KR Lee and AY Wang, CARBON, 150, 465-474 (2019). (DOI: 10.1016/j.carbon.2019.05.050) (abstract)
Interface graphitization of carbon-carbon composites by nanoindentation, ASK Mohammed and H Sehitoglu and R Rateick, CARBON, 150, 425-435 (2019). (DOI: 10.1016/j.carbon.2019.05.038) (abstract)
Influence of crystal anisotropy on deformation behaviors in nanoscratching of AlN, BZ Li and JY Li and PZ Zhu and JH Xu and R Li and JX Yu, APPLIED SURFACE SCIENCE, 487, 1068-1076 (2019). (DOI: 10.1016/j.apsusc.2019.05.218) (abstract)
Release of helium-related clusters through a nickel-graphene interface: An atomistic study, H Huang and XB Tang and F Gao and FD Chen and GJ Ge and YY Yan and Q Peng, APPLIED SURFACE SCIENCE, 487, 218-227 (2019). (DOI: 10.1016/j.apsusc.2019.05.085) (abstract)
Strengthening mechanisms of graphene coatings on Cu film under nanoindentation: A molecular dynamics simulation, WX Peng and K Sun and R Abdullah and M Zhang and J Chen and JQ Shi, APPLIED SURFACE SCIENCE, 487, 22-31 (2019). (DOI: 10.1016/j.apsusc.2019.04.256) (abstract)
Behaviour of n-alkanes confined between iron oxide surfaces at high pressure and shear rate: A nonequilibrium molecular dynamics study, S Echeverri Restrepo and MCP van Eijk and JP Ewen, TRIBOLOGY INTERNATIONAL, 137, 420-432 (2019). (DOI: 10.1016/j.triboint.2019.05.008) (abstract)
An atomic-level understanding of the friction and wear behaviors of Ti2AlN/TiAl composite via MD simulations, XL Han and P Liu and DL Sun and Q Wang, TRIBOLOGY INTERNATIONAL, 137, 340-348 (2019). (DOI: 10.1016/j.triboint.2019.05.021) (abstract)
Determination of pressure-viscosity relation of 2,2,4-trimethylhexane by all-atom molecular dynamics simulations, MAG Cunha and MO Robbins, FLUID PHASE EQUILIBRIA, 495, 28-32 (2019). (DOI: 10.1016/j.fluid.2019.05.008) (abstract)
SIMPLE-NN: An efficient package for training and executing neural- network interatomic potentials, K Lee and D Yoo and W Jeong and S Han, COMPUTER PHYSICS COMMUNICATIONS, 242, 95-103 (2019). (DOI: 10.1016/j.cpc.2019.04.014) (abstract)
Atomistic simulation of interaction of collision cascade with different types of grain boundaries in alpha-Fe, A Kedharnath and R Kapoor and A Sarkar, JOURNAL OF NUCLEAR MATERIALS, 523, 444-457 (2019). (DOI: 10.1016/j.jnucmat.2019.06.021) (abstract)
Hydrogen distribution induced screw dislocation core spreading in tungsten, YN Wang and XY Wang and XY Wu and QL Li and CL Li and GG Shu and B Xu and W Liu, JOURNAL OF NUCLEAR MATERIALS, 523, 71-79 (2019). (DOI: 10.1016/j.jnucmat.2019.05.038) (abstract)
Continuum stress intensity factors from atomistic fracture simulations, MA Wilson and SJ Grutzik and M Chandross, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 354, 732-749 (2019). (DOI: 10.1016/j.cma.2019.05.050) (abstract)
Modeling uncertainties in molecular dynamics simulations using a stochastic reduced-order basis, HR Wang and J Guilleminot and C Soize, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 354, 37-55 (2019). (DOI: 10.1016/j.cma.2019.05.020) (abstract)
Nanocontacts and Gaussian Filters: Insights into the Idea of Filtering Contact Stress Fields for Removing the Effects of Surface Roughness at the Atomic Scale, S Solhjoo and MH Muser and AI Vakis, TRIBOLOGY LETTERS, 67, 94 (2019). (DOI: 10.1007/s11249-019-1209-0) (abstract)
Mechanical properties of a G/h-BN heterobilayer nanosheets coupled by interlayer sp(3) bonds and defects, L Fan and WJ Yao, MATERIALS RESEARCH EXPRESS, 6, 095075 (2019). (DOI: 10.1088/2053-1591/ab2ec1) (abstract)
Buckling behavior of various metallic glass nanocomposites reinforced by carbon nanotube and Cu nanowire: A molecular dynamics simulation study, S Ajori and H Parsapour and R Ansari and A Ameri, MATERIALS RESEARCH EXPRESS, 6, 095070 (2019). (DOI: 10.1088/2053-1591/ab2cfd) (abstract)
Improving ductility of nanoporous metallic glasses, XL Zhou and LQ Wang and CQ Chen, COMPUTATIONAL MATERIALS SCIENCE, 167, 111-117 (2019). (DOI: 10.1016/j.commatsci.2019.05.042) (abstract)
Hydrogen- enhanced decohesion mechanism of the special Sigma 5(012)100 grain boundary in Ni with Mo and C solutes, S He and W Ecker and R Pippan and VI Razumovskiy, COMPUTATIONAL MATERIALS SCIENCE, 167, 100-110 (2019). (DOI: 10.1016/j.commatsci.2019.05.029) (abstract)
Investigation of the 3D crystalline network impact on the elastic properties of Semi-Crystalline Polymers from a multi-scale modelling approach, E Roguet and K Akhan and N Brusselle-Dupend and V Le Corre and M Sidhom and L Cangemi and M Moreaud and G Clavier and V Lachet and B Rousseau, COMPUTATIONAL MATERIALS SCIENCE, 167, 77-84 (2019). (DOI: 10.1016/j.commatsci.2019.05.006) (abstract)
The role of the grain boundary in the fracture toughness of aluminum bicrystal, W Velilla-Diaz and A Pacheco-Sanjuan and HR Zambrano, COMPUTATIONAL MATERIALS SCIENCE, 167, 34-41 (2019). (DOI: 10.1016/j.commatsci.2019.05.031) (abstract)
Composition dependence of solid-liquid interfacial energy of Fe-Cr binary alloy from molecular dynamics simulations, K Ueno and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 167, 1-7 (2019). (DOI: 10.1016/j.commatsci.2019.05.023) (abstract)
Ab initio aided strain gradient elasticity theory in prediction of nanocomponent fracture, M Kotoul and P Skalka and T Profant and M Friak and P Rehak and P Sestak and M Cerny and J Pokluda, MECHANICS OF MATERIALS, 136, 103074 (2019). (DOI: 10.1016/j.mechmat.2019.103074) (abstract)
Tuning the mechanical properties of nanoporous graphene: a molecular dynamics study, TW Han and T Jiang and XY Wang and PP Li and LR Qiao and XY Zhang, MATERIALS RESEARCH EXPRESS, 6, 095619 (2019). (DOI: 10.1088/2053-1591/ab3331) (abstract)
Size Effect in the Uniaxial Compression of Polycrystalline Ni Nanopillars with Small Number of Grains, L Yuan and CL Xu and R Shivpuri and DB Shan and B Guo, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 50A, 4462-4479 (2019). (DOI: 10.1007/s11661-019-05334-6) (abstract)
Matching Atomistic Simulations and In Situ Experiments to Investigate the Mechanics of Nanoscale Contact, SB Vishnubhotla and RM Chen and SR Khanal and XL Hu and A Martini and TDB Jacobs, TRIBOLOGY LETTERS, 67, 97 (2019). (DOI: 10.1007/s11249-019-1210-7) (abstract)
Characterization of the structural response of a lithiated SiO2 / Si interface: A reactive molecular dynamics study, O Verners and A Simone, MECHANICS OF MATERIALS, 136, 103030 (2019). (DOI: 10.1016/j.mechmat.2019.04.001) (abstract)
3D microstructure and crack pathways of toughened CaO-Al2O3-SiO2 glass by precipitation of hexagonal CaAl2Si2O8 crystal, K Maeda and K Iwasaki and S Urata and K Akatsuka and A Yasumori, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 102, 5535-5544 (2019). (DOI: 10.1111/jace.16393) (abstract)
Molecular dynamics investigation of the fracture mechanism of a glass- ceramic containing cleavable crystals, S Urata and Y Takato and K Maeda, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 102, 5138-5148 (2019). (DOI: 10.1111/jace.16399) (abstract)
Temperature profiles and thermal conductivities of nanostructured transition metal dichalcogenides, AP Sgouros and A Konstantopoulou and G Kalosakas and MM Sigalas, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 140, 579-586 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.06.026) (abstract)
Tuning deformation behavior of Cu0.5CoNiCrAl high-entropy alloy via cooling rate gradient: An atomistic study, SD Feng and L Li and KC Chan and L Zhao and SP Pan and LM Wang and RP Liu, INTERMETALLICS, 112, 106553 (2019). (DOI: 10.1016/j.intermet.2019.106553) (abstract)
Quantitative and qualitative correlations by atomistic determination for the precipitated phases in Al-Li-Cu system, JL Du and A Zhang and L Zhang and SM Xion and F Liu, INTERMETALLICS, 112, 106551 (2019). (DOI: 10.1016/j.intermet.2019.106551) (abstract)
Simulating lattice thermal conductivity in semiconducting materials using high-dimensional neural network potential, E Minamitani and M Ogura and S Watanabe, APPLIED PHYSICS EXPRESS, 12, 095001 (2019). (DOI: 10.7567/1882-0786/ab36bc) (abstract)
Investigation of the elastically shock-compressed region and elastic- plastic shock transition in single-crystalline copper to understand the dislocation nucleation mechanism under shock compression, A Bisht and A Neogi and N Mitra and G Jagadeesh and S Suwas, SHOCK WAVES, 29, 913-927 (2019). (DOI: 10.1007/s00193-018-00887-8) (abstract)
High temperature shockwave stabilized single atoms, YG Yao and ZN Huang and PF Xie and LP Wu and L Ma and TY Li and ZQ Pang and ML Jiao and ZQ Liang and JL Gao and Y He and DJ Kline and MR Zachariah and CM Wang and J Lu and TP Wu and T Li and C Wang and R Shahbazian and LB Hu, NATURE NANOTECHNOLOGY, 14, 851-+ (2019). (DOI: 10.1038/s41565-019-0518-7) (abstract)
A molecular dynamics study of the behavior of Xe in U3Si2, B Beeler and D Andersson and MWD Cooper and YF Zhang, JOURNAL OF NUCLEAR MATERIALS, 523, 413-420 (2019). (DOI: 10.1016/j.jnucmat.2019.06.016) (abstract)
Volatile Resistive Switching Memory Based on Ag Ion Drift/Diffusion Part I: Numerical Modeling, W Wang and M Laudato and E Ambrosi and A Bricalli and E Covi and YH Lin and D Ielmini, IEEE TRANSACTIONS ON ELECTRON DEVICES, 66, 3795-3801 (2019). (DOI: 10.1109/TED.2019.2928890) (abstract)
Data-Driven Materials Science: Status, Challenges, and Perspectives, L Himanen and A Geurts and AS Foster and P Rinke, ADVANCED SCIENCE, 6, 1900808 (2019). (DOI: 10.1002/advs.201900808) (abstract)
Intermediate-sized molecular sieving of styrene from larger and smaller analogues, DD Zhou and P Chen and C Wang and SS Wang and Y Du and H Yan and ZM Ye and CT He and RK Huang and ZW Mo and NY Huang and JP Zhang, NATURE MATERIALS, 18, 994-+ (2019). (DOI: 10.1038/s41563-019-0427-z) (abstract)
Ultrafast rotational motions of supported nanoclusters probed by electron diffraction, T Vasileiadis and EN Skountzos and D Foster and SP Coleman and D Zahn and F Krecinic and VG Mavrantzas and RE Palmer and R Ernstorfer, NANOSCALE HORIZONS, 4, 1164-1173 (2019). (DOI: 10.1039/c9nh00031c) (abstract)
Molecular dynamics modeling of a partially saturated clay-water system at finite temperature, XY Song and MC Wang, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 43, 2129-2146 (2019). (DOI: 10.1002/nag.2944) (abstract)
Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis, Y Li and KI Nomura and JA Insley and V Morozov and K Kumaran and NA Romero and WA Goddard and RK Kalia and A Nakano and P Vashishta, COMPUTING IN SCIENCE & ENGINEERING, 21, 64-75 (2019). (DOI: 10.1109/MCSE.2018.110150043) (abstract)
Defect-driven rotating system based on a double-walled carbon nanotube and graphene, XT Lin and Q Han, JOURNAL OF MOLECULAR MODELING, 25, 262 (2019). (DOI: 10.1007/s00894-019-4119-z) (abstract)
Rheological properties of super critical CO2 with Al2O3: Material type, size and temperature effect, E Mandavi and R Khaledialidusti and A Barnoush, JOURNAL OF MOLECULAR LIQUIDS, 289, 111037 (2019). (DOI: 10.1016/j.molliq.2019.111037) (abstract)
Mechanism of triboactivity of Schiff bases: Experimental and molecular dynamics simulations studies, B Kumar and J Kuntail and DK Verma and RB Rastogi and I Sinha, JOURNAL OF MOLECULAR LIQUIDS, 289, 111171 (2019). (DOI: 10.1016/j.molliq.2019.111171) (abstract)
Multiscale modeling of active layer of hybrid organic-inorganic solar cells for photovoltaic applications by means of density functional theory and integral equation theory of molecular liquids, AE Kobryn and S Gusarov and K Shankar, JOURNAL OF MOLECULAR LIQUIDS, 289, 110997 (2019). (DOI: 10.1016/j.molliq.2019.110997) (abstract)
Effect of flexoelectricity on the electromechanical response of graphene nanocomposite beam, SI Kundalwal and KB Shingare and A Rathi, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 15, 447-470 (2019). (DOI: 10.1007/s10999-018-9417-6) (abstract)
Nanowires: A route to efficient thermoelectric devices, F Dominguez- Adame and M Martin-Gonzalez and D Sanchez and A Cantarero, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 113, 213-225 (2019). (DOI: 10.1016/j.physe.2019.03.021) (abstract)
Artificial intelligence design algorithm for nanocomposites optimized for shear crack resistance, CH Yu and Z Qin and MJ Buehler, NANO FUTURES, 3, 035001 (2019). (DOI: 10.1088/2399-1984/ab36f0) (abstract)
Low-angle grain boundary structures and size effects of nickel nanolaminated structures, YS Yuan and XY Li and W Yang, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 130, 280-296 (2019). (DOI: 10.1016/j.jmps.2019.06.003) (abstract)
Finite element analysis and molecular dynamics simulations of nanoscale crack-hole interactions in chiral graphene nanoribbons, JC Yao and YX Xia and SH Dong and PS Yu and JH Zhao, ENGINEERING FRACTURE MECHANICS, 218, 106571 (2019). (DOI: 10.1016/j.engfracmech.2019.106571) (abstract)
A multi-scale analysis of the different interactions between defects and hydrogen: A review on the contribution of the elastic fields, G Hachet and J Li and AM Hallil and A Metsue and A Oudriss and J Bouhattate and X Feaugas, ENGINEERING FRACTURE MECHANICS, 218, 106621 (2019). (DOI: 10.1016/j.engfracmech.2019.106621) (abstract)
Multiscale modeling of carbon fiber- graphene nanoplatelet-epoxy hybrid composites using a reactive force field, H Al Mahmud and MS Radue and S Chinkanjanarot and WA Pisani and S Gowtham and GM Odegard, COMPOSITES PART B-ENGINEERING, 172, 628-635 (2019). (DOI: 10.1016/j.compositesb.2019.05.035) (abstract)
Modeling water purification by an aquaporin-inspired graphene-based nano-channel, A Lohrasebi and T Koslowski, JOURNAL OF MOLECULAR MODELING, 25, 280 (2019). (DOI: 10.1007/s00894-019-4160-y) (abstract)
Simulation of the Formation of a Cascade of Displacements and Transient Ionization Processes in Silicon Semiconductor Structures under Neutron Exposure, IY Zabavichev and AA Potehin and AS Puzanov and SV Obolenskiy and VA Kozlov, SEMICONDUCTORS, 53, 1249-1254 (2019). (DOI: 10.1134/S1063782619090276) (abstract)
Investigation of reorganization of a nanocrystalline grain boundary network during biaxial creep deformation of nanocrystalline Ni using molecular dynamics simulation, S Pal and M Meraj, JOURNAL OF MOLECULAR MODELING, 25, 282 (2019). (DOI: 10.1007/s00894-019-4177-2) (abstract)
Understanding the lithium transport mechanism in monoclinic Li3V2(PO4)(3) cathode material by atomistic simulation, YX Luo and M Shui and J Shu, RESULTS IN PHYSICS, 14, 102490 (2019). (DOI: 10.1016/j.rinp.2019.102490) (abstract)
Deformation hysteresis of a water nano-droplet in an electric field, FH Song and DP Ju and J Fan and QC Chen and QZ Yang, EUROPEAN PHYSICAL JOURNAL E, 42, 120 (2019). (DOI: 10.1140/epje/i2019-11885-8) (abstract)
Multi-scale design of new lubricants featuring inhomogeneous viscosity, G Bletsos and K Gkagkas and V Asouti and E Papoutsis- Kiachagias and KC Giannakoglou, EUROPEAN PHYSICAL JOURNAL B, 92, 201 (2019). (DOI: 10.1140/epjb/e2019-100239-8) (abstract)
Resolving dynamic fragmentation of liquids at the nanoscale with ultrafast small-angle X-ray scattering, S Chen and HW Chai and AM He and T Tschentscher and Y Cai and SN Luo, JOURNAL OF SYNCHROTRON RADIATION, 26, 1412-1421 (2019). (DOI: 10.1107/S160057751900732X) (abstract)
Temperature dependent Gruneisen parameter, X Zhang and S Sun and T Xu and TY Zhang, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 62, 1565-1576 (2019). (DOI: 10.1007/s11431-019-9526-3) (abstract)
Microstructural ordering of nanofibers in flow-directed assembly, EL Gao and SJ Wang and CH Duan and ZP Xu, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 62, 1545-1554 (2019). (DOI: 10.1007/s11431-018-9421-5) (abstract)
Quantification of Ostwald Ripening in Emulsions via Coarse-Grained Simulations, A Khedr and A Striolo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 5058-5068 (2019). (DOI: 10.1021/acs.jctc.9b00296) (abstract)
Computational reproducibility of scientific workflows at extreme scales, L Pouchard and S Baldwin and T Elsethagen and S Jha and B Raju and E Stephan and L Tang and KK Van Dam, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 33, 763-776 (2019). (DOI: 10.1177/1094342019839124) (abstract)
Coupling finite element method with large scale atomic/molecular massively parallel simulator (LAMMPS) for hierarchical multiscale simulations Modeling and simulation of amorphous polymeric materials, T Murashima and S Urata and SF Li, EUROPEAN PHYSICAL JOURNAL B, 92, 211 (2019). (DOI: 10.1140/epjb/e2019-100105-9) (abstract)
Transportation of Janus nanoparticles in confined nanochannels: a molecular dynamics simulation, X Wang and SB Xiao and ZL Zhang and JY He, ENVIRONMENTAL SCIENCE-NANO, 6, 2810-2819 (2019). (DOI: 10.1039/c9en00314b) (abstract)
Molecular Simulations Probing the Thermophysical Properties of Homogeneously Stretched and Bubbly Water Systems, JYL Chen and B Xue and K Mahesh and JI Siepmann, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 64, 3755-3771 (2019). (DOI: 10.1021/acs.jced.9b00284) (abstract)
Transport Properties of Water-Triethylamine Fluid Mixtures Calculated Using Molecular Dynamics, A Damone and P Poesio, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 64, 3731-3741 (2019). (DOI: 10.1021/acs.jced.9b00150) (abstract)
Fick Diffusion Coefficients of the Gaseous CH4-CO2 System from Molecular Dynamics Simulations Using TraPPE Force Fields at 101.325, 506.625, 1013.25, 2533.12, and 5066.25 kPa, JR Vella, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 64, 3672-3681 (2019). (DOI: 10.1021/acs.jced.8b01198) (abstract)
Multiscale Modeling and Simulation of Water and Methane Hydrate Crystal Interface, S Mirzaeifard and P Servio and AD Rey, CRYSTAL GROWTH & DESIGN, 19, 5142-5151 (2019). (DOI: 10.1021/acs.cgd.9b00578) (abstract)
Van der Waals interlayer potential of graphitic structures: From Lennard-Jones to Kolmogorov-Crespy and Lebedeva models, Z Koziol and G Gawlik and J Jagielski, CHINESE PHYSICS B, 28, 096101 (2019). (DOI: 10.1088/1674-1056/ab38a5) (abstract)
3D atomic-scale growth characteristics of {10-12} twin in magnesium, X Wan and J Zhang and XY Mo and FS Pan, JOURNAL OF MAGNESIUM AND ALLOYS, 7, 474-486 (2019). (DOI: 10.1016/j.jma.2019.05.002) (abstract)
Green-Kubo assessments of thermal transport in nanocolloids based on interfacial effects, T Akiner and E Kocer and JK Mason and H Erturk, MATERIALS TODAY COMMUNICATIONS, 20, 100533 (2019). (DOI: 10.1016/j.mtcomm.2019.05.009) (abstract)
Strengthening effect of rhenium on different substitution positions of tungsten nanofilm at high temperature: DFT and molecular dynamics simulation, KP Wu and X Chen and Q Zhang and D Li and S Wang and XW Fan, MATERIALS RESEARCH EXPRESS, 6, 115013 (2019). (DOI: 10.1088/2053-1591/ab43f3) (abstract)
tSPICA: Temperature- and Pressure-Dependent Coarse-Grained Force Field for Organic Molecules, MZ Griffiths and W Shinoda, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 59, 3829-3838 (2019). (DOI: 10.1021/acs.jcim.9b00480) (abstract)
Laser-Shock-Induced Nanoscale Kink-Bands in WSe2 2D Crystals, M Motlag and YW Hu and L Tong and XY Huang and L Ye and GJ Cheng, ACS NANO, 13, 10587-10595 (2019). (DOI: 10.1021/acsnano.9b04705) (abstract)
Vacancy defects effect on thermal conductivity of alpha-zirconium crystal, YC Mao and DK Hu and CY Wu and Q Liu and YH Xiong, MATERIALS RESEARCH EXPRESS, 6, 116531 (2019). (DOI: 10.1088/2053-1591/ab4314) (abstract)
Temperature-dependent mechanical properties of black and blue phosphorene by molecular dynamics simulations, X Chang and NQ Yin and HC Li, MATERIALS RESEARCH EXPRESS, 6, 115043 (2019). (DOI: 10.1088/2053-1591/ab4661) (abstract)
Corrosion and Magnetization Analyses of Iron Encapsulated Aluminum Particles by Numerical Simulations, J Guo and RC Sun and H Qi and FW Lv, COATINGS, 9, 557 (2019). (DOI: 10.3390/coatings9090557) (abstract)
Surface flaws control strain localization in the deformation of Cu|Au nanolaminate pillars, A Gola and GP Zhang and L Pastewka and R Schwaiger, MRS COMMUNICATIONS, 9, 1067-1071 (2019). (DOI: 10.1557/mrc.2019.93) (abstract)
Theoretical Evaluation of Graphene Membrane Performance for Hydrogen Separation Using Molecular Dynamic Simulation, M Nouri and K Ghasemzadeh and A Iulianelli, MEMBRANES, 9, 110 (2019). (DOI: 10.3390/membranes9090110) (abstract)
The role of molecular simulations in understanding the mechanisms of cell-penetrating peptides, LM Reid and CS Verma and JW Essex, DRUG DISCOVERY TODAY, 24, 1821-1835 (2019). (DOI: 10.1016/j.drudis.2019.06.013) (abstract)
Nano-Level Damage Characterization of Graphene/Polymer Cohesive Interface under Tensile Separation, SSR Koloor and SM Rahimian-Koloor and A Karimzadeh and M Hamdi and M Petru and MN Tamin, POLYMERS, 11, 1435 (2019). (DOI: 10.3390/polym11091435) (abstract)
Effect of Water on the Dynamic Tensile Mechanical Properties of Calcium Silicate Hydrate: Based on Molecular Dynamics Simulation, JK Zhou and YZ Liang, MATERIALS, 12, 2837 (2019). (DOI: 10.3390/ma12172837) (abstract)
Numerical evaluation of hydrogen outgassing from copper electrodes with mitigation based on a tungsten capping layer, J Acharjee and RP Joshi, PHYSICS OF PLASMAS, 26 (2019). (DOI: 10.1063/1.5109682) (abstract)
Structure and Stability of Partial Dislocation Complexes in 3C-SiC by Molecular Dynamics Simulations, A Sarikov and A Marzegalli and L Barbisan and F Montalenti and L Miglio, MATERIALS, 12, 3027 (2019). (DOI: 10.3390/ma12183027) (abstract)
Theoretical Determination of Size Effects in Zeolite-Catalyzed Alcohol Dehydration, LY Kunz and LT Bu and BC Knott and C Liu and MR Nimlos and RS Assary and LA Curtiss and DJ Robichaud and S Kim, CATALYSTS, 9, 700 (2019). (DOI: 10.3390/catal9090700) (abstract)
Cahn-Hilliard mobility of fluid-fluid interfaces from molecular dynamics, PL Barclay and JR Lukes, PHYSICS OF FLUIDS, 31, 092107 (2019). (DOI: 10.1063/1.5116576) (abstract)
Experimental and theoretical evidence for molecular forces driving surface segregation in photonic colloidal assemblies, M Xiao and ZY Hu and TE Gartner and XZ Yang and WY Li and A Jayaraman and NC Gianneschi and MD Shawkey and A Dhinojwala, SCIENCE ADVANCES, 5, eaax1254 (2019). (DOI: 10.1126/sciadv.aax1254) (abstract)
Size-dependent thermodynamic structural selection in colloidal crystallization, E Pretti and H Zerze and M Song and YJ Ding and RF Mao and J Mittal, SCIENCE ADVANCES, 5, eaaw5912 (2019). (DOI: 10.1126/sciadv.aaw5912) (abstract)
Effect of Nb precipitate on defect formation and migration energies in bi-crystalline Zr, D Singh and A Parashar and R Kapoor, MATERIALS CHEMISTRY AND PHYSICS, 235, 121729 (2019). (DOI: 10.1016/j.matchemphys.2019.121729) (abstract)
Properties of Yukawa Crystals and Liquid under Phase Equilibrium Conditions, VV Reshetniak and AV Filippov, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 129, 459-469 (2019). (DOI: 10.1134/S1063776119070094) (abstract)
Molecular Dynamics Study of the Evolution of Rotational Atomic Displacements in a Crystal Subjected to Shear Deformation, AI Dmitriev and AY Nikonov and AE Filippov and SG Psakhie, PHYSICAL MESOMECHANICS, 22, 375-381 (2019). (DOI: 10.1134/S1029959919050047) (abstract)
The Role of Grain Boundaries in Rotational Deformation in Polycrystalline Titanium under Scratch Testing, AI Dmitriev and AY Nikonov and AR Shugurov and AV Panin, PHYSICAL MESOMECHANICS, 22, 365-374 (2019). (DOI: 10.1134/S1029959919050035) (abstract)
Formation of Point Defect Clusters in Metals with Grain Boundaries under Irradiation, KP Zolnikov and AV Korchuganov and DS Kryzhevich and VM Chernov and SG Psakhie, PHYSICAL MESOMECHANICS, 22, 355-364 (2019). (DOI: 10.1134/S1029959919050023) (abstract)
Atomistic Simulations of Nanoindentation Response of Irradiation Defects in Iron, MM Azeem and QY Wang and M Zubair, SAINS MALAYSIANA, 48, 2029-2039 (2019). (DOI: 10.17576/jsm-2019-4809-24) (abstract)
Elastic properties of anatase titanium dioxide nanotubes: A molecular dynamics study, K Yang and L Yang and CZ Ai and Z Wang and SW Lin, CHINESE PHYSICS B, 28, 103102 (2019). (DOI: 10.1088/1674-1056/ab3da2) (abstract)
Multi-scale modelling of kaolinite triaxial behaviour, P Aminpour and KJ Sjoblom, GEOTECHNIQUE LETTERS, 9, 178-185 (2019). (DOI: 10.1680/jgele.18.00194) (abstract)
Interlayer Attraction Force in Concentric Carbon Nanotubes, H Zhou and JT Leng and ZR Guo and JX Li and ZL Huo and JX Qu and TC Chang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 86, 091003 (2019). (DOI: 10.1115/1.4043890) (abstract)
A Mock Gas Molecules Model for Accurately Simulating Pressure Load at Micro- and Nanoscales, Y Ma and GR Wang and YL Chen and LQ Liu and Z Zhang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 86, 091006 (2019). (DOI: 10.1115/1.4043887) (abstract)
Mesoscale Analysis of Homogeneous Dislocation Nucleation, A Garg and A Hasan and CE Maloney, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 86, 091005 (2019). (DOI: 10.1115/1.4043885) (abstract)
Molecular-Dynamics Simulation of Relaxation Processes at Liquid-Gas Interfaces in Single- and Two-Component Lennard-Jones Systems, VG Baidakov and SP Protsenko, COLLOID JOURNAL, 81, 491-500 (2019). (DOI: 10.1134/S1061933X19040021) (abstract)
Edge chipping minimisation strategy for milling of monocrystalline silicon: A molecular dynamics study, ZJ Choong and DH Huo and P Degenaar and A O'Neill, APPLIED SURFACE SCIENCE, 486, 166-178 (2019). (DOI: 10.1016/j.apsusc.2019.05.030) (abstract)
Oscillatory Instabilities in Frictional Granular Matter, J Chattoraj and O Gendelman and MP Ciamarra and I Procacc, PHYSICAL REVIEW LETTERS, 123, 098003 (2019). (DOI: 10.1103/PhysRevLett.123.098003) (abstract)
Iterative-Learning Strategy for the Development of Application-Specific Atomistic Force Fields, TD Huan and R Batra and J Chapman and C Kim and A Chandrasekaran and R Ramprasad, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 20715-20722 (2019). (DOI: 10.1021/acs.jpcc.9b04207) (abstract)
Molecular Dynamics Simulation of Methane Hydrate Decomposition in the Presence of Alcohol Additives, XL Sun and GG Zhou and JW Zhu and HC Wu and GW Lu and DS Bai, CHEMPHYSCHEM, 20, 2553-2565 (2019). (DOI: 10.1002/cphc.201900742) (abstract)
Resolving the Apparent Line Tension of Sessile Droplets and Understanding its Sign Change at a Critical Wetting Angle, BY Zhao and S Luo and E Bonaccurso and GK Auernhammer and X Deng and ZG Li and LQ Chen, PHYSICAL REVIEW LETTERS, 123, 094501 (2019). (DOI: 10.1103/PhysRevLett.123.094501) (abstract)
Densest versus jammed packings of bent-core trimers, AD Griffith and RS Hoy, PHYSICAL REVIEW E, 100, 022903 (2019). (DOI: 10.1103/PhysRevE.100.022903) (abstract)
Conformational heterogeneity in human interphase chromosome organization reconciles the FISH and Hi-C paradox, G Shi and D Thirumalai, NATURE COMMUNICATIONS, 10, 3894 (2019). (DOI: 10.1038/s41467-019-11897-0) (abstract)
Restriction of grain growth of nano-crystalline Ni-Zr alloy by Zr atoms segregated at grain boundary under high temperature intermittent stressing, S Mishra and S Pal, MOLECULAR SIMULATION, 45, 1465-1479 (2019). (DOI: 10.1080/08927022.2019.1659506) (abstract)
Unraveling the Sorption Mechanism of CO2 in a Molecular Crystal without Intrinsic Porosity, N Dwarkanath and S Palchowdhury and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 7471-7481 (2019). (DOI: 10.1021/acs.jpcb.9b05999) (abstract)
Influence of Morphology on Transport Properties and Interfacial Resistance in Nanoporous Carbons, L Liu and SK Bhatia, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 21050-21058 (2019). (DOI: 10.1021/acs.jpcc.9b06270) (abstract)
Ice Crystallization in Shear Flows, S Luo and C Li and F Li and J Wang and ZG Li, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 21042-21049 (2019). (DOI: 10.1021/acs.jpcc.9b06225) (abstract)
Optimal Separation of CO2/CH4/Brine with Amorphous Kerogen: A Thermodynamics and Kinetics Study, H Lee and FA Shakib and M Shokouhimehr and B Bubach and LY Kong and M Ostadhassan, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 20877-20883 (2019). (DOI: 10.1021/acs.jpcc.9b04432) (abstract)
Effects of Large Guest Molecular Structure on Thermal Expansion Behaviors in Binary (C4H8O + CH4) Clathrate Hydrates, J Min and YH Ahn and S Baek and K Shin and M Cha and JW Lee, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 20705-20714 (2019). (DOI: 10.1021/acs.jpcc.9b04125) (abstract)
Atomistic simulations to study the effect of Nb precipitate on fracture properties of bi-crystalline Zr, D Singh and A Parashar, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 52, 355304 (2019). (DOI: 10.1088/1361-6463/ab1e34) (abstract)
Reaction and characterisation of a two-stage thermoset using molecular dynamics, FK Schwab and C Denniston, POLYMER CHEMISTRY, 10, 4413-4427 (2019). (DOI: 10.1039/c9py00521h) (abstract)
Distinguishing failure modes in oligomeric polymer nanopillars, EY Lin and RA Riggleman, SOFT MATTER, 15, 6589-6595 (2019). (DOI: 10.1039/c9sm00699k) (abstract)
Molecular dynamics simulation of frictional properties of Couette flow with striped superhydrophobic surfaces under different loads, CZ Hu and DW Tang and JZ Lv and ML Bai and XL Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 17786-17791 (2019). (DOI: 10.1039/c9cp01425j) (abstract)
Void configuration-induced change in microstructure and deformation mechanisms of nano-porous materials, JP Wang and JW Liang and ZX Wen and ZF Yue, JOURNAL OF APPLIED PHYSICS, 126, 085106 (2019). (DOI: 10.1063/1.5114830) (abstract)
Reduction of defect generation and development of sinks at nanocluster boundary in oxide dispersion-strengthened steel, MP Higgins and Q Peng and L Shao and F Gao, JOURNAL OF APPLIED PHYSICS, 126, 084302 (2019). (DOI: 10.1063/1.5102090) (abstract)
Effects of Intrinsic Flexibility on Adsorption Properties of Metal- Organic Frameworks at Dilute and Nondilute Loadings, M Agrawal and DS Sholl, ACS APPLIED MATERIALS & INTERFACES, 11, 31060-31068 (2019). (DOI: 10.1021/acsami.9b10622) (abstract)
Nucleosome positions alone can be used to predict domains in yeast chromosomes, O Wiese and D Marenduzzo and CA Brackley, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 116, 17307-17315 (2019). (DOI: 10.1073/pnas.1817829116) (abstract)
Anisotropic Extended-Chain Polymer Nanocrystals, C Rank and M Haussler and P Rathenow and M King and C Globisch and C Peter and S Mecking, MACROMOLECULES, 52, 6142-6148 (2019). (DOI: 10.1021/acs.macromol.9b00986) (abstract)
Increased Polymer Diffusivity in Thin-Film Confinement, JF Pressly and RA Riggleman and KI Winey, MACROMOLECULES, 52, 6116-6125 (2019). (DOI: 10.1021/acs.macromol.9b01001) (abstract)
Modeling Strategy for Enhanced Recovery Strength and a Tailorable Shape Transition Behavior in Shape Memory Copolymers, XD Wang and W Jian and HB Lu and D Lau and YQ Fu, MACROMOLECULES, 52, 6045-6054 (2019). (DOI: 10.1021/acs.macromol.9b00992) (abstract)
All-Polymer Solar Cells: Impact of the Length of the Branched Alkyl Side Chains on the Polymer Acceptors on the Interchain Packing and Electronic Properties in Amorphous Blends, TH Wang and V Coropceanu and JL Bredas, CHEMISTRY OF MATERIALS, 31, 6239-6248 (2019). (DOI: 10.1021/acs.chemmater.9b02284) (abstract)
Screw dislocation induced phonon transport suppression in SiGe superlattices, S Hu and HP Zhang and SY Xiong and HG Zhang and HY Wang and YZ Chen and S Volz and YX Ni, PHYSICAL REVIEW B, 100, 075432 (2019). (DOI: 10.1103/PhysRevB.100.075432) (abstract)
Tailoring the thermal conductivity of Poly(dimethylsiloxane)/Hexagonal boron nitride composite, ZW Li and K Li and J Liu and S Hu and SP Wen and L Liu and LQ Zhang, POLYMER, 177, 262-273 (2019). (DOI: 10.1016/j.polymer.2019.06.012) (abstract)
Construction of master yield stress curves for polycarbonate: A coarse- grained molecular dynamics study, A Kubo and JM Albina and Y Umeno, POLYMER, 177, 84-90 (2019). (DOI: 10.1016/j.polymer.2019.05.045) (abstract)
Measurement of electrical contact resistance at nanoscale gold-graphite interfaces, MR Vazirisereshk and SA Sumaiya and A Martini and MZ Baykara, APPLIED PHYSICS LETTERS, 115, 091602 (2019). (DOI: 10.1063/1.5109880) (abstract)
Thermal conductivity of bulk and porous ThO2: Atomistic and experimental study, L Malakkal and A Prasad and E Jossou and J Ranasinghe and B Szpunar and L Bichler and J Szpunar, JOURNAL OF ALLOYS AND COMPOUNDS, 798, 507-516 (2019). (DOI: 10.1016/j.jallcom.2019.05.274) (abstract)
Are we witnessing the spectre of an HPC meltdown?, VGV Larrea and MJ Brim and W Joubert and S Boehm and M Baker and O Hernandez and S Oral and J Simmons and D Maxwell, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 31, e5020 (2019). (DOI: 10.1002/cpe.5020) (abstract)
Atomically Sharp Dual Grain Boundaries in 2D WS2 Bilayers, J Chen and GS Jung and GH Ryu and RJ Chang and S Zhou and Y Wen and MJ Buehler and JH Warner, SMALL, 15, 1902590 (2019). (DOI: 10.1002/smll.201902590) (abstract)
Study of ice nucleation on silver iodide surface with defects, Prerna and R Goswami and AK Metya and SV Shevkunov and JK Sing, MOLECULAR PHYSICS, 117, 3651-3663 (2019). (DOI: 10.1080/00268976.2019.1657599) (abstract)
Manipulation of cholesteric liquid crystal phase behavior and molecular assembly by molecular chirality, L Wu and H Sun, PHYSICAL REVIEW E, 100, 022703 (2019). (DOI: 10.1103/PhysRevE.100.022703) (abstract)
MD-Based Transport and Reaction Model for the Simulation of SIMS Depth Profiles of Molecular Targets, N Tuccitto and D Maciazek and Z Postawa and A Licciardello, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 20188-20194 (2019). (DOI: 10.1021/acs.jpcc.9b01653) (abstract)
Size-Dependent Phase Transformation of Noble Metal Nanomaterials, F Saleem and XY Cui and ZC Zhang and ZQ Liu and JC Dong and B Chen and Y Chen and HF Cheng and X Zhang and F Ding and H Zhang, SMALL, 15, 1903253 (2019). (DOI: 10.1002/smll.201903253) (abstract)
Tribo-Tunneling DC Generator with Carbon Aerogel/Silicon Multi- Nanocontacts, U Liu and MI Cheikh and RM Bao and HH Peng and FF Liu and Z Li and KR Jiang and J Chen and T Thundat, ADVANCED ELECTRONIC MATERIALS, 5, 1900464 (2019). (DOI: 10.1002/aelm.201900464) (abstract)
Molecular dynamics simulation of the electrical conductive network formation of polymer nanocomposites by utilizing diblock copolymer- mediated nanoparticles, YY Gao and XH Duan and P Jiang and H Zhang and J Liu and SP Wen and XY Zhao and LQ Zhang, SOFT MATTER, 15, 6331-6339 (2019). (DOI: 10.1039/c9sm01166h) (abstract)
Unusually high flexibility of graphene-Cu nanolayered composites under bending, YX Zhao and XY Liu and J Zhu and SN Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 17393-17399 (2019). (DOI: 10.1039/c9cp02980j) (abstract)
The solid phase thermal decomposition and nanocrystal effect of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) via ReaxFF large-scale molecular dynamics simulation, K Zheng and YS Wen and B Huang and J Wang and J Chen and GN Xie and GQ Lv and J Liu and ZQ Qiao and GC Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 17240-17252 (2019). (DOI: 10.1039/c9cp01482a) (abstract)
Spontaneous solid-solid interface melting driven by concentration gradient, YY Zhu and H Wang and M Li, JOURNAL OF CHEMICAL PHYSICS, 151, 074501 (2019). (DOI: 10.1063/1.5116819) (abstract)
Localization model description of diffusion and structural relaxation in superionic crystalline UO2, H Zhang and XY Wang and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 151, 071101 (2019). (DOI: 10.1063/1.5115067) (abstract)
Contributions of force field interaction forms to Green-Kubo viscosity integral in n-alkane case, N Kondratyuk, JOURNAL OF CHEMICAL PHYSICS, 151, 074502 (2019). (DOI: 10.1063/1.5103265) (abstract)
Ionic conductivity of molten alkali-metal carbonates A(2)CO(3) (A = Li, Na, K, Rb, and Cs) and binary mixtures (Li1-xCsx)(2)CO3 and (Li1-xKx)(2)CO3: A molecular dynamics simulation, T Kiyobayashi and T Kojima and H Ozaki and K Kiyohara, JOURNAL OF CHEMICAL PHYSICS, 151, 074503 (2019). (DOI: 10.1063/1.5109912) (abstract)
New Insight on the Interface between Polythiophene and Semiconductors via Molecular Dynamics Simulations, YC Qian and M Guo and C Li and KD Bi and YF Chen, ACS APPLIED MATERIALS & INTERFACES, 11, 30470-30476 (2019). (DOI: 10.1021/acsami.9b09742) (abstract)
Ultrafast, Stable Ionic and Molecular Sieving through Functionalized Boron Nitride Membranes, C Chen and S Qin and D Liu and JM Wang and GL Yang and YY Su and LZ Zhang and W Cao and M Ma and YJ Qian and YC Liu and JZ Liu and WW Lei, ACS APPLIED MATERIALS & INTERFACES, 11, 30430-30436 (2019). (DOI: 10.1021/acsami.9b08296) (abstract)
Effect of Al2O3 Seed-Layer on the Dielectric and Electrical Properties of Ultrathin MgO Films Fabricated Using In Situ Atomic Layer Deposition, J Acharya and R Goul and D Romine and R Sakidja and J Wu, ACS APPLIED MATERIALS & INTERFACES, 11, 30368-30375 (2019). (DOI: 10.1021/acsami.9b05601) (abstract)
Shock induced plasticity and phase transition in single crystal lead by molecular dynamics simulations, GM Li and YB Wang and K Wang and MZ Xiang and J Chen, JOURNAL OF APPLIED PHYSICS, 126, 075902 (2019). (DOI: 10.1063/1.5097621) (abstract)
Influence of Irradiation on Mechanical Properties of Nickel, L Ma and CS Li and X Shang and WY Hu, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2019, 9892704 (2019). (DOI: 10.1155/2019/9892704) (abstract)
Simulation of static and dynamic mechanical characteristics of carbon nanotubes and carbon nano-peapods with defects, L Wang and RR Zhang and W Fang, ACTA PHYSICA SINICA, 68, 166101 (2019). (DOI: 10.7498/aps.68.20190594) (abstract)
Molecular dynamics simulations of grain interactions in shock- compressed highly textured columnar nanocrystals, PG Heighway and D McGonegle and N Park and A Higginbotham and JS Wark, PHYSICAL REVIEW MATERIALS, 3, 083602 (2019). (DOI: 10.1103/PhysRevMaterials.3.083602) (abstract)
Effects of alloying on deformation twinning in high entropy alloys, W Li and HD Fan and J Tang and QY Wang and X Zhang and JA El-Awady, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 763, 138143 (2019). (DOI: 10.1016/j.msea.2019.138143) (abstract)
Tensile mechanical performance of Ni-Co alloy nanowires by molecular dynamics simulation, XF Lu and PF Yang and JH Luo and JQ Ren and HT Xue and YT Ding, RSC ADVANCES, 9, 25817-25828 (2019). (DOI: 10.1039/c9ra04294f) (abstract)
Dynamics simulation study on crystallization of amorphous Ni-Fe alloy, JY Chen and W Sun and N Liu and QD Wang and YL Wang and GJ Ji and FY Ke and D Ma and HN Zhao, FERROELECTRICS, 548, 82-88 (2019). (DOI: 10.1080/00150193.2019.1592514) (abstract)
Molecular simulation of thin liquid films: Thermal fluctuations and instability, YX Zhang and JE Sprittles and DA Lockerby, PHYSICAL REVIEW E, 100, 023108 (2019). (DOI: 10.1103/PhysRevE.100.023108) (abstract)
The mechanical properties and structural instability of single- and double-walled boron-nitride nanotubes functionalized with 2-methoxy-N,N-dimethylethanamine (MDE) using molecular dynamics simulations, S Ajori and A Ameri and R Ansari, EUROPEAN PHYSICAL JOURNAL D, 73, 172 (2019). (DOI: 10.1140/epjd/e2019-90704-1) (abstract)
Separation of diverse alkenes from C-2-C-4 alkanes through nanoporous graphene membranes via local size sieving, YX Xu and JB Xu and C Yang, JOURNAL OF MEMBRANE SCIENCE, 584, 227-235 (2019). (DOI: 10.1016/j.memsci.2019.05.005) (abstract)
Revealing the atomistic nature of dislocation-precipitate interactions in Al-Cu alloys, I Adlakha and P Garg and KN Solanki, JOURNAL OF ALLOYS AND COMPOUNDS, 797, 325-333 (2019). (DOI: 10.1016/j.jallcom.2019.05.110) (abstract)
The interactions between rhenium and interstitial-type defects in bulk tungsten: A combined study by molecular dynamics and molecular statics simulations, YC Chen and JZ Fang and LX Liu and WY Hu and C Jiang and N Gao and HB Zhou and GH Lu and F Gao and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 522, 200-211 (2019). (DOI: 10.1016/j.jnucmat.2019.05.003) (abstract)
Influence of surface morphology and nano-structure on hydrophobicity: A molecular dynamics approach, S Hosseini and H Savaloni and MG Shahraki, APPLIED SURFACE SCIENCE, 485, 536-546 (2019). (DOI: 10.1016/j.apsusc.2019.04.236) (abstract)
Atomistic modeling of heat treatment processes for tuning the mechanical properties of disordered solids, NV Priezjev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 518, 128-133 (2019). (DOI: 10.1016/j.jnoncrysol.2019.03.031) (abstract)
Atomistic phase field chemomechanical modeling of dislocation-solute- precipitate interaction in Ni-Al-Co, JR Mianroodi and P Shanthraj and P Kontis and J Cormier and B Gault and B Svendsen and D Raabe, ACTA MATERIALIA, 175, 250-261 (2019). (DOI: 10.1016/j.actamat.2019.06.008) (abstract)
Prediction of transformation stresses in NiTi shape memory alloy, S Alkan and H Sehitoglu, ACTA MATERIALIA, 175, 182-195 (2019). (DOI: 10.1016/j.actamat.2019.06.009) (abstract)
Contrasting thermal behaviors in Sigma 3 grain boundary motion in nickel, J Humberson and I Chesser and EA Holm, ACTA MATERIALIA, 175, 55-65 (2019). (DOI: 10.1016/j.actamat.2019.06.003) (abstract)
Short-range order structure motifs learned from an atomistic model of a Zr50Cu45Al5 metallic glass, JJ Maldonis and AD Banadaki and S Patala and PM Voyles, ACTA MATERIALIA, 175, 35-45 (2019). (DOI: 10.1016/j.actamat.2019.05.002) (abstract)
Structural transformation and embrittlement during lithiation and delithiation cycles in an amorphous silicon electrode, S Basu and N Koratkar and YF Shi, ACTA MATERIALIA, 175, 11-20 (2019). (DOI: 10.1016/j.actamat.2019.05.055) (abstract)
Adsorption mechanism of phenol, p-chlorophenol, and p-nitrophenol on magnetite surface: A molecular dynamics study, J Kuntail and YM Jain and M Shukla and I Sinha, JOURNAL OF MOLECULAR LIQUIDS, 288, 111053 (2019). (DOI: 10.1016/j.molliq.2019.111053) (abstract)
Investigation of iron passivity in highly alkaline media using reactive-force field molecular dynamics, H DorMohammadi and Q Pang and P Murkute and L Arnadottir and OB Isgor, CORROSION SCIENCE, 157, 31-40 (2019). (DOI: 10.1016/j.corsci.2019.05.016) (abstract)
Effects of the Core Location on the Structural Stability of Ni-Au Core- Shell Nanoparticles, M Schnedlitz and R Fernandez-Perea and D Knez and M Lasserus and A Schiffmann and F Hofer and AW Hauser and MP de Lara- Castells and WE Ernst, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 20037-20043 (2019). (DOI: 10.1021/acs.jpcc.9b05765) (abstract)
Role of Graphene Surface Ripples and Thermal Vibrations in Molecular Dynamics of C-60, SM Mofidi and HN Pishkenari and MR Ejtehadi and AV Akimov, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 20026-20036 (2019). (DOI: 10.1021/acs.jpcc.9b03947) (abstract)
Periodic Arrays of Dewetted Silver Nanostructures on Sapphire and Quartz: Effect of Substrate Truncation on the Localized Surface Plasmon Resonance and Near-Field Enhancement, TB Demille and RA Hughes and S Neretina, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 19879-19886 (2019). (DOI: 10.1021/acs.jpcc.9b05692) (abstract)
Variations in Atomic-Scale Step Edge Structures and Dynamics of Dissolving Calcite in Water Revealed by High-Speed Frequency Modulation Atomic Force Microscopy, K Miyata and Y Kawagoe and J Tracey and K Miyazawa and AS Foster and T Fukuma, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 19786-19793 (2019). (DOI: 10.1021/acs.jpcc.9b05788) (abstract)
Design, Synthesis, and Characterization of Metal-Organic Frameworks for Enhanced Sorption of Chemical Warfare Agent Simulants, JP Ruffley and I Goodenough and TY Luo and M Richard and E Borguet and NL Rosi and JK Johnson, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 19748-19758 (2019). (DOI: 10.1021/acs.jpcc.9b05574) (abstract)
Heat-, Load-, and Shear-Driven Reactions of Di-tert-butyl Disulfide on Fe(100), K Mohammadtabar and SJ Eder and N Dorr and A Martini, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 19688-19692 (2019). (DOI: 10.1021/acs.jpcc.9b05068) (abstract)
Controlling of the 2D Self-Assembly Process by the Variation of Molecular Geometry, L Baran and D Nieckarz and P Szabelski and W Rzysko, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 19549-19556 (2019). (DOI: 10.1021/acs.jpcc.9b04108) (abstract)
Comparison of Thermonnechanical Properties for Weaved Polyethylene and Its Nanocomposite Based on the CNT Junction by Molecular Dynamics Simulation, B Zhang and J Li and S Gao and W Liu and ZC Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 19412-19420 (2019). (DOI: 10.1021/acs.jpcc.9b05794) (abstract)
Molecular Dynamics Simulation Study of Adsorption of Bioinspired Oligomers on Alumina Surfaces, IC Yeh and JL Lenhart and JA Orlicki and BC Rinderspacher, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 7024-7035 (2019). (DOI: 10.1021/acs.jpcb.9b04473) (abstract)
Why are trace amounts of chloride so highly surface-active?, F Juarez and P Quaino and E Colombo and E Santos and MN Jackson and W Schmickler, JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 847, 113128 (2019). (DOI: 10.1016/j.jelechem.2019.05.010) (abstract)
Effects of pressure on the structure and lattice dynamics of alpha- glycine: a combined experimental and theoretical study, JK Hinton and SM Clarke and BA Steele and IFW Kuo and E Greenberg and VB Prakapenka and M Kunz and MP Kroonblawd and E Stavrou, CRYSTENGCOMM, 21, 4457-4464 (2019). (DOI: 10.1039/c8ce02123f) (abstract)
Improved Dreiding force field for single layer black phosphorus, LJ Deng and N Zhou and S Tang and Y Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 16804-16817 (2019). (DOI: 10.1039/c9cp02790d) (abstract)
Ionic micro-structure and transport properties of low-temperature aluminium electrolytes containing potassium cryolite and sodium cryolite, XJ Lv and ZX Han and CH Guan and LX Jiang and SY Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 16573-16582 (2019). (DOI: 10.1039/c9cp02811k) (abstract)
A nontoxic reversible thermochromic binary system via pi-pi stacking of sulfonephthaleins, BX Liu and H Ranji-Burachaloo and PA Gurr and E Goudeli and GG Qiao, JOURNAL OF MATERIALS CHEMISTRY C, 7, 9335-9345 (2019). (DOI: 10.1039/c9tc02071c) (abstract)
Microstructure evolution of cascade annealing in irradiated pure alpha- Zr: a molecular dynamics study, RJ Pan and L Wu and XY Wu and AT Tang and W Zhang and W He and B Wen and YM Ovcharenko and DO Kharchenko, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 174, 752-764 (2019). (DOI: 10.1080/10420150.2019.1649262) (abstract)
Hydrogen bond analysis of confined water in mesoporous silica using the reactive force field, T Mizuguchi and K Hagita and S Fujiwara and T Yamada, MOLECULAR SIMULATION, 45, 1437-1446 (2019). (DOI: 10.1080/08927022.2019.1652740) (abstract)
The effect of external temperature gradients on thermal conductivity in non-equilibrium molecular dynamics simulations: From nanowires to bulk Si, ER Zhang and YP Yao and TY Gao and DD Kang and JH Wu and JY Dai, JOURNAL OF CHEMICAL PHYSICS, 151, 064116 (2019). (DOI: 10.1063/1.5107485) (abstract)
Phase behavior of empirical potentials of titanium dioxide, A Reinhardt, JOURNAL OF CHEMICAL PHYSICS, 151, 064505 (2019). (DOI: 10.1063/1.5115161) (abstract)
Realistic atomic structure of fly ash-based geopolymer gels: Insights from molecular dynamics simulations, GA Lyngdoh and R Kumar and NMA Krishnan and S Das, JOURNAL OF CHEMICAL PHYSICS, 151, 064307 (2019). (DOI: 10.1063/1.5121519) (abstract)
Rayleigh-Brillouin light scattering spectra of CO2 from molecular dynamics, SH Jamali and M de Groen and OA Moultos and R Hartkamp and TJH Vlugt and W Ubachs and W van de Water, JOURNAL OF CHEMICAL PHYSICS, 151, 064201 (2019). (DOI: 10.1063/1.5110676) (abstract)
Finite field formalism for bulk electrolyte solutions, SJ Cox and M Sprik, JOURNAL OF CHEMICAL PHYSICS, 151, 064506 (2019). (DOI: 10.1063/1.5099207) (abstract)
Development of a coarse-grain model for the description of the metal oxide-polymer interface from a bottom-up approach, JGS Canchaya and A Dequidt and S Garruchet and B Latour and N Martzeli and J Devemy and F Goujon and R Blaak and B Schnell and E Munch and N Seeboth and P Malfreyt, JOURNAL OF CHEMICAL PHYSICS, 151, 064703 (2019). (DOI: 10.1063/1.5115148) (abstract)
Reliability of two embedded atom models for the description of Ag@Au nanoalloys, M Bon and N Ahmed and R Erni and D Passerone, JOURNAL OF CHEMICAL PHYSICS, 151, 064105 (2019). (DOI: 10.1063/1.5107495) (abstract)
OH radical in water from ab initio molecular dynamics simulation employing hybrid functionals, C Apostolidou, JOURNAL OF CHEMICAL PHYSICS, 151, 064111 (2019). (DOI: 10.1063/1.5107479) (abstract)
Potential energy states and mechanical properties of thermally cycled binary glasses, NV Priezjev, JOURNAL OF MATERIALS RESEARCH, 34, 2664-2671 (2019). (DOI: 10.1557/jmr.2019.145) (abstract)
The influence of a solvent on the electronic transport across diamondoid-functionalized biosensing electrodes, MF Dou and FC Maier and M Fyta, NANOSCALE, 11, 14216-14225 (2019). (DOI: 10.1039/c9nr03235e) (abstract)
Spontaneous in-flight assembly of magnetic nanoparticles into macroscopic chains, L Balcells and I Stankovic and Z Konstantinovic and A Alagh and V Fuentes and L Lopez-Mir and J Oro and N Mestres and C Garcia and A Pomar and B Martinez, NANOSCALE, 11, 14194-14202 (2019). (DOI: 10.1039/c9nr02314c) (abstract)
Martensitic transformation induced by void defects in the B2-CuZr crystal structure: an atomistic analysis, N Amigo, MOLECULAR SIMULATION, 45, 951-957 (2019). (DOI: 10.1080/08927022.2019.1616293) (abstract)
Functionalization of 2D materials for enhancing OER/ORR catalytic activity in Li-oxygen batteries, A Ostadhossein and J Guo and F Simeski and M Ihme, COMMUNICATIONS CHEMISTRY, 2, 95 (2019). (DOI: 10.1038/s42004-019-0196-2) (abstract)
Molecular Dynamics Study of Polyethylene: Anomalous Chain Mobility in the Condis Phase, VI Sultanov and VV Atrazhev and DV Dmitriev and NS Erikhman and DU Furrer and SF Burlatsky, MACROMOLECULES, 52, 5925-5936 (2019). (DOI: 10.1021/acs.macromol.8b02710) (abstract)
Transient-State Rheological Behavior of Poly(ethylene glycol) Diacrylate Hydrogels at High Shear Strain Rates, K Luo and K Upadhyay and G Subhash and DE Spearot, MACROMOLECULES, 52, 5860-5871 (2019). (DOI: 10.1021/acs.macromol.9b00820) (abstract)
Polyanion Electrolytes with Well-Ordered Ionic Layers in Simulations and Experiment, LJ Abbott and HG Buss and JL Thelen and BD McCloskey and JW Lawson, MACROMOLECULES, 52, 5518-5528 (2019). (DOI: 10.1021/acs.macromol.9b00416) (abstract)
Tuning Morphology and Thermal Transport of Asymmetric Smart Polymer Blends by Macromolecular Engineering, D Bruns and TE de Oliveira and J Rottler and D Mukherji, MACROMOLECULES, 52, 5510-5517 (2019). (DOI: 10.1021/acs.macromol.9b00806) (abstract)
Towards general network architecture design criteria for negative gas adsorption transitions in ultraporous frameworks, S Krause and JD Evans and V Bon and I Senkovska and P Iacomi and F Kolbe and S Ehrling and E Troschke and J Getzschmann and DM Tobbens and A Franz and D Wallacher and PG Yot and G Maurin and E Brunner and PL Llewellyn and FX Coudert and S Kaskel, NATURE COMMUNICATIONS, 10, 3632 (2019). (DOI: 10.1038/s41467-019-11565-3) (abstract)
Computational screening of zeolites for C3H7Cl/C3H5Cl separation and a conformation based separation mechanism, YJ Zhang and YX Xu and JB Xu and C Yang, CHEMICAL ENGINEERING SCIENCE, 203, 212-219 (2019). (DOI: 10.1016/j.ces.2019.03.084) (abstract)
Anisotropic and temperature dependent mechanical properties of carbon honeycomb, Q Qin and HJ An and CW He and L Xie and Q Peng, NANOTECHNOLOGY, 30, 325704 (2019). (DOI: 10.1088/1361-6528/ab14a1) (abstract)
Modulation of structure and dynamics of water under alternating electric field and the role of hydrogen bonding, M Shafiei and N Ojaghlou and SG Zamfir and D Bratko and A Luzar, MOLECULAR PHYSICS, 117, 3282-3296 (2019). (DOI: 10.1080/00268976.2019.1651919) (abstract)
Plasticity without dislocations in a polycrystalline intermetallic, HB Luo and HW Sheng and HL Zhang and FQ Wang and JK Fan and J Du and JP Liu and I Szlufarska, NATURE COMMUNICATIONS, 10, 3587 (2019). (DOI: 10.1038/s41467-019-11505-1) (abstract)
Computational prediction of lattice thermal conductivity: A comparison of molecular dynamics and Boltzmann transport approaches, M Puligheddu and Y Xia and M Chan and G Galli, PHYSICAL REVIEW MATERIALS, 3, 085401 (2019). (DOI: 10.1103/PhysRevMaterials.3.085401) (abstract)
Strengthening in multi-principal element alloys with local-chemical- order roughened dislocation pathways, QJ Li and H Sheng and E Ma, NATURE COMMUNICATIONS, 10, 3563 (2019). (DOI: 10.1038/s41467-019-11464-7) (abstract)
Simulating Surfactant Iron Oxide Interfaces: From Density Functional Theory to Molecular Dynamics, CA Latorre and JP Ewen and C Gattinoni and D Dini, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 6870-6881 (2019). (DOI: 10.1021/acs.jpcb.9b02925) (abstract)
Atomistic Insights into the Layered Microstructure and Time Dependent Stability of BMIMPF6 Confined within the Meso-Slit of Carbon, ZY Dai and YJ You and YD Zhu and SS Wang and W Zhu and XH Lu, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 6857-6869 (2019). (DOI: 10.1021/acs.jpcb.9b02682) (abstract)
Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide Salt on the Deprotonation of Formic Acid in Aqueous Solution, CD Daub and L Halonen, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 6823-6829 (2019). (DOI: 10.1021/acs.jpcb.9b04618) (abstract)
Impact of the Conformational Variability of Oligopeptides on the Computational Prediction of Their CD Spectra, M Michaelis and N Hildebrand and RH Meissner and N Wurzler and Z Li and JD Hirst and A Micsonai and J Kardos and M Delle Piane and LC Ciacchi, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 6694-6704 (2019). (DOI: 10.1021/acs.jpcb.9b03932) (abstract)
Effect of indium doping on motions of < a >-prismatic edge dislocations in wurtzite gallium nitride, C Chen and FC Meng and PF Ou and GQ Lan and B Li and HC Chen and QW Qiu and J Song, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 315701 (2019). (DOI: 10.1088/1361-648X/ab1bf3) (abstract)
Antioxidants Unlock Shelf-Stable Ti3C2Tx (MXene) Nanosheet Dispersions, XF Zhao and A Vashisth and E Prehn and WM Sun and S Shah and T Habib and YX Chen and ZY Tan and J Lutkenhaus and M Radovic and MJ Green, MATTER, 1, 513-526 (2019). (DOI: 10.1016/j.matt.2019.05.020) (abstract)
Thermomechanical responses in metal films under mechanical shock: A molecular dynamics study, QL Xiong and T Kitamura and ZH Li, JOURNAL OF THERMAL STRESSES, 42, 1330-1337 (2019). (DOI: 10.1080/01495739.2019.1647123) (abstract)
The influence of long-range interaction on the structure of a two- dimensional multi scale potential system, YD Fomin and VN Ryzhov and EN Tsiok, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 315103 (2019). (DOI: 10.1088/1361-648X/ab1df6) (abstract)
Interactions between Friction Modifiers and Dispersants in Lubricants: The Case of Glycerol Monooleate and Polyisobutylsuccinimide-Polyamine, G Tsagkaropoulou and CP Warrens and PJ Camp, ACS APPLIED MATERIALS & INTERFACES, 11, 28359-28369 (2019). (DOI: 10.1021/acsami.9b05718) (abstract)
Non-equilibrium effects of molecular motors on polymers, M Foglino and E Locatelli and CA Brackley and D Michieletto and CN Likos and D Marenduzzo, SOFT MATTER, 15, 5995-6005 (2019). (DOI: 10.1039/c9sm00273a) (abstract)
Entropic selectivity in air separation via a bilayer nanoporous graphene membrane, S Wang and S Dai and DE Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 16310-16315 (2019). (DOI: 10.1039/c9cp02670c) (abstract)
Surface reconstructions and premelting of the (100) CaF2 surface, S Faraji and SA Ghasemi and B Parsaeifard and S Goedecker, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 16270-16281 (2019). (DOI: 10.1039/c9cp02213a) (abstract)
Metal-catalyst-free access to multiwalled carbon nanotubes/silica nanocomposites (MWCNT/SiO2) from a single-source precursor, G Mera and P Kroll and I Ponomarev and JW Chen and K Morita and M Liesegang and E Ionescu and A Navrotsky, DALTON TRANSACTIONS, 48, 11018-11033 (2019). (DOI: 10.1039/c9dt01783f) (abstract)
Theoretical analysis of spectral lineshapes from molecular dynamics, A Cupo and D Tristant and K Rego and V Meunier, NPJ COMPUTATIONAL MATERIALS, 5, 82 (2019). (DOI: 10.1038/s41524-019-0220-1) (abstract)
A computational investigation of the thermodynamics of the Stillinger- Weber family of models at supercooled conditions, F Ricci and JC Palmer and Y Goswami and S Sastry and CA Angell and PG Debenedetti, MOLECULAR PHYSICS, 117, 3254-3268 (2019). (DOI: 10.1080/00268976.2019.1649496) (abstract)
Extension of the Einstein molecule method for solid free energy calculation to non-periodic and semi-periodic systems, E Pretti and J Mittal, JOURNAL OF CHEMICAL PHYSICS, 151, 054105 (2019). (DOI: 10.1063/1.5100960) (abstract)
The effects of a knot and its conformational relaxation on the ejection of a single polymer chain from confinement, CB Park and S Kwon and BJ Sung, JOURNAL OF CHEMICAL PHYSICS, 151, 054901 (2019). (DOI: 10.1063/1.5110428) (abstract)
Understanding the effects of dipolar interactions on the thermodynamics of diblock copolymer melts, R Kumar and W Li and BG Sumpter and M Muthukumar, JOURNAL OF CHEMICAL PHYSICS, 151, 054902 (2019). (DOI: 10.1063/1.5114799) (abstract)
Relaxation dynamics in supercooled oligomer liquids: From shear-stress fluctuations to shear modulus and structural correlations, L Klochko and J Baschnagel and JP Wittmer and AN Semenov, JOURNAL OF CHEMICAL PHYSICS, 151, 054504 (2019). (DOI: 10.1063/1.5110997) (abstract)
MoS2 for Enhanced Electrical Performance of Ultrathin Copper Films, TT Shen and D Valencia and QX Wang and KC Wang and M Povolotskyi and MJ Kim and G Klimeck and ZH Chen and J Appenzeller, ACS APPLIED MATERIALS & INTERFACES, 11, 28345-28351 (2019). (DOI: 10.1021/acsami.9b03381) (abstract)
Preserving Porosity of Mesoporous Metal-Organic Frameworks through the Introduction of Polymer Guests, L Peng and SL Yang and S Jawahery and SM Moosavi and AJ Huckaba and M Asgari and E Oveisi and MK Nazeeruddin and B Smit and WL Queen, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 141, 12397-12405 (2019). (DOI: 10.1021/jacs.9b05967) (abstract)
Thermal boundary conductance of two-dimensional MoS2 interfaces, SV Suryavanshi and AJ Gabourie and AB Farimani and E Pop, JOURNAL OF APPLIED PHYSICS, 126, 055107 (2019). (DOI: 10.1063/1.5092287) (abstract)
Thermal conductivity of strained silicon: Molecular dynamics insight and kinetic theory approach, V Kuryliuk and O Nepochatyi and P Chantrenne and D Lacroix and M Isaiev, JOURNAL OF APPLIED PHYSICS, 126, 055109 (2019). (DOI: 10.1063/1.5108780) (abstract)
Atomically Thin Polymer Layer Enhances Toughness of Graphene Oxide Monolayers, RA Soler-Crespo and L Mao and JG Wen and HT Nguyen and X Zhang and XD Wei and JX Huang and ST Nguyen and HD Espinosa, MATTER, 1, 369-388 (2019). (DOI: 10.1016/j.matt.2019.04.005) (abstract)
Modeling Single-Molecule Conformations of the HoxD Region in Mouse Embryonic Stem and Cortical Neuronal Cells, S Bianco and C Annunziatella and G Andrey and AM Chiariello and A Esposito and L Fiorillo and A Prisco and M Conte and R Campanile and M Nicodemi, CELL REPORTS, 28, 1574-+ (2019). (DOI: 10.1016/j.celrep.2019.07.013) (abstract)
Unusual Organization of I-BAR Proteins on Tubular and Vesicular Membranes, Z Jarin and FC Tsai and A Davtyan and AJ Pak and P Bassereau and GA Voth, BIOPHYSICAL JOURNAL, 117, 553-562 (2019). (DOI: 10.1016/j.bpj.2019.06.025) (abstract)
Comprehensive atomistic modeling of copper nanowires-based surface connectors, AR Alian and Y Ju and SA Meguid, MATERIALS & DESIGN, 175, 107812 (2019). (DOI: 10.1016/j.matdes.2019.107812) (abstract)
Twist-bend coupling, twist waves, and the shape of DNA loops, SK Nomidis and M Caraglio and M Laleman and K Phillips and E Skoruppa and E Carlon, PHYSICAL REVIEW E, 100, 022402 (2019). (DOI: 10.1103/PhysRevE.100.022402) (abstract)
Coarse-grained molecular modeling of the microphase structure of polyurea elastomer, MH Liu and J Oswald, POLYMER, 176, 1-10 (2019). (DOI: 10.1016/j.polymer.2019.04.039) (abstract)
Confined System Analysis of a Predator-Prey Minimalistic Model, S Mohapatra and PS Mahapatra, SCIENTIFIC REPORTS, 9, 11258 (2019). (DOI: 10.1038/s41598-019-47603-9) (abstract)
Critical Output Torque of a GHz CNT-Based Rotation Transmission System Via Axial Interface Friction at Low Temperature, PW Wu and J Shi and JB Wang and JH Shen and K Cai, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 20, 3851 (2019). (DOI: 10.3390/ijms20163851) (abstract)
EOR solvent-oil interaction in clay-hosted pores: Insights from molecular dynamics simulations, H Xiong and D Devegowda and LL Huang, FUEL, 249, 233-251 (2019). (DOI: 10.1016/j.fuel.2019.03.104) (abstract)
Utilization of zeolite as a potential multi-functional proppant for CO2 enhanced shale gas recovery and CO2 sequestration: A molecular simulation study on the competitive adsorption of CH4 and CO2 in zeolite and organic matter, KY Zhang and H Jiang and G Qin, FUEL, 249, 119-129 (2019). (DOI: 10.1016/j.fuel.2019.03.061) (abstract)
Impact of bonding energy on thermal conductance of metal/graphene/metal interfaces, CW Zhang and H Zhou and SW Xia and Y Zeng and YL Zhan and AH Zou and Z Wei and KD Bi, MATERIALS RESEARCH EXPRESS, 6, 085015 (2019). (DOI: 10.1088/2053-1591/ab185a) (abstract)
Predicting the mechanical properties of multi-layered silicene by molecular dynamics simulations, S Rouhi and H Pourmirzaagha and A Farzin, MATERIALS RESEARCH EXPRESS, 6, 085004 (2019). (DOI: 10.1088/2053-1591/ab1b81) (abstract)
Nucleation of gold nanoclusters in PMMA during energetic plasma deposition: A molecular dynamics and tfMC-Monte Carlo study, FS Teixeira and MC Salvadori, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 112, 19-25 (2019). (DOI: 10.1016/j.physe.2019.03.026) (abstract)
Heating-induced phase transitions in confined amorphous tetra- silicene, VV Hoang and NH Giang, MATERIALS RESEARCH EXPRESS, 6, 085202 (2019). (DOI: 10.1088/2053-1591/ab1c71) (abstract)
Structural and thermodynamic properties of two-dimensional confined germanene: a molecular dynamics and DFT study, NH Giang and TTH Tran and VV Hoang, MATERIALS RESEARCH EXPRESS, 6, 086411 (2019). (DOI: 10.1088/2053-1591/ab1d12) (abstract)
Effects of water and hydrogen content on the interaction mechanism between particles and the mechanical properties of a Nafion-based catalyst layer, Y Li and C Feng and KN Qu and PF He, MATERIALS RESEARCH EXPRESS, 6, 085506 (2019). (DOI: 10.1088/2053-1591/ab1c24) (abstract)
Mechanical behaviours of penta-graphene and effects of hydrogenation, TW Han and SM Gao and XY Wang and YY Xuezi and XY Zhang, MATERIALS RESEARCH EXPRESS, 6, 085612 (2019). (DOI: 10.1088/2053-1591/ab1dae) (abstract)
Mechanical responses of WSe2 monolayers: a molecular dynamics study, WY Ding and D Han and JC Zhang and XY Wang, MATERIALS RESEARCH EXPRESS, 6, 085071 (2019). (DOI: 10.1088/2053-1591/ab2085) (abstract)
Structural properties and buckling behavior of non-covalently functionalized single- and double-walled carbon nanotubes with pyrene- linked polyamide in aqueous environment using molecular dynamics simulations, S Ajori and H Parsapour and R Ansari, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 131, 79-85 (2019). (DOI: 10.1016/j.jpcs.2019.03.007) (abstract)
Atomistic simulations of carbon effect on kink-pair energetics of bcc iron screw dislocations, YA Wang and XY Wang and QL Li and B Xu and W Liu, JOURNAL OF MATERIALS SCIENCE, 54, 10728-10736 (2019). (DOI: 10.1007/s10853-019-03564-y) (abstract)
Mitigating steel corrosion in reinforced concrete using functional coatings, corrosion inhibitors, and atomistic simulations, M Balonis and G Sant and OB Isgor, CEMENT & CONCRETE COMPOSITES, 101, 15-23 (2019). (DOI: 10.1016/j.cemconcomp.2018.08.006) (abstract)
Molecular dynamic simulations of ether or ethanol coated aluminum nanoparticles for the application of hydrogenation: a comparison study, PG Liu and RC Sun and H Qi and WC Wang and FW Lv and JP Liu, MATERIALS RESEARCH EXPRESS, 6, 085083 (2019). (DOI: 10.1088/2053-1591/ab221f) (abstract)
Thermal and diffusional properties of (Th,Np)O-2 and (U,Np)O-2 mixed oxides, PS Ghosh and A Arya and N Kuganathan and RW Grimes, JOURNAL OF NUCLEAR MATERIALS, 521, 89-98 (2019). (DOI: 10.1016/j.jnucmat.2019.04.039) (abstract)
Atomistic simulations for the effects of stacking fault energy on defect formations by displacement cascades in FCC metals under Poisson's deformation, S Hayakawa and T Okita and M Itakura and T Kawabata and K Suzuki, JOURNAL OF MATERIALS SCIENCE, 54, 11096-11110 (2019). (DOI: 10.1007/s10853-019-03688-1) (abstract)
Analyzing the cross slip motion of screw dislocations at finite temperatures in body-centered-cubic metals: molecular statics and dynamics studies, T Suzudo and T Onitsuka and K Fukumoto, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 064001 (2019). (DOI: 10.1088/1361-651X/ab235e) (abstract)
Molecular dynamics studies on the sintering and mechanical behaviors of graphene nanoplatelet reinforced aluminum matrix composites, HP He and Y Rong and L Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 065006 (2019). (DOI: 10.1088/1361-651X/ab2095) (abstract)
Damage biomechanics for neuronal membrane mechanoporation, A Bakhtiarydavijani and MA Murphy and S Mun and MD Jones and DJ Bammann and MC LaPlaca and MF Horstemeyer and RK Prabhu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 065004 (2019). (DOI: 10.1088/1361-651X/ab1efe) (abstract)
Atomistic study of crack-tip plasticity in precipitation hardened monocrystalline aluminum, T Berton and CV Singh, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 065009 (2019). (DOI: 10.1088/1361-651X/ab20ae) (abstract)
Atomistic simulations of grain boundary migration under recrystallisation conditions, CP Race, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 064002 (2019). (DOI: 10.1088/1361-651X/ab2176) (abstract)
A molecular dynamics study on the structural and mechanical properties of hydrated kaolinite system under tension, ZF Han and H Yang and MC He, MATERIALS RESEARCH EXPRESS, 6, 0850c3 (2019). (DOI: 10.1088/2053-1591/ab2562) (abstract)
An algorithm for computing short-range forces in molecular dynamics simulations with non-uniform particle densities, TR Law and J Hancox and SA Wright and SA Jarvis, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 130, 1-11 (2019). (DOI: 10.1016/j.jpdc.2019.03.008) (abstract)
Transport properties and abnormal breakdown of the Stokes-Einstein relation in computer simulated Al72Ni16Co12 metallic melt, YH Zhou and XJ Han and JG Li, JOURNAL OF NON-CRYSTALLINE SOLIDS, 517, 83-95 (2019). (DOI: 10.1016/j.jnoncrysol.2019.04.035) (abstract)
Modulating heterogeneity and plasticity in bulk metallic glasses: Role of interfaces on shear banding, K Kosiba and D Sopu and S Scudino and L Zhang and J Bednarcik and S Pauly, INTERNATIONAL JOURNAL OF PLASTICITY, 119, 156-170 (2019). (DOI: 10.1016/j.ijplas.2019.03.007) (abstract)
Elucidating how correlated operation of shear transformation zones leads to shear localization and fracture in metallic glasses: Tensile tests on Cu-Zr based metallic-glass microwires, molecular dynamics simulations, and modelling, KF Gan and SS Jiang and YJ Huang and HBC Yin and JF Sun and AHW Ngan, INTERNATIONAL JOURNAL OF PLASTICITY, 119, 1-20 (2019). (DOI: 10.1016/j.ijplas.2019.02.011) (abstract)
Multiphysics-Based Statistical Model for Investigating the Mechanics of Carbon Nanotubes Membranes for Proton-Exchange Membrane Fuel Cell Applications, V Vijayaraghavan and A Garg and L Gao, JOURNAL OF ELECTROCHEMICAL ENERGY CONVERSION AND STORAGE, 16, 031005 (2019). (DOI: 10.1115/1.4042554) (abstract)
Effect of structural anisotropy on the dislocation nucleation and evolution in 6H-SiC under nanoindentation, ZH Wu and WD Liu and LC Zhang, CERAMICS INTERNATIONAL, 45, 14229-14237 (2019). (DOI: 10.1016/j.ceramint.2019.04.131) (abstract)
Atomistic understanding on friction behavior of amorphous carbon films induced by surface hydrogenated modification, XW Li and AY Wang and KR Lee, TRIBOLOGY INTERNATIONAL, 136, 446-454 (2019). (DOI: 10.1016/j.triboint.2019.04.019) (abstract)
Friction evolution with transition from commensurate to incommensurate contacts between graphene layers, Y Dong and ZQ Duan and Y Tao and ZY Wei and B Gueye and Y Zhang and YF Chen, TRIBOLOGY INTERNATIONAL, 136, 259-266 (2019). (DOI: 10.1016/j.triboint.2019.03.058) (abstract)
Nanoscale frictional properties of ordered and disordered MoS2, E Serpini and A Rota and S Valeri and E Ukraintsev and B Rezek and T Polcar and P Nicolini, TRIBOLOGY INTERNATIONAL, 136, 67-74 (2019). (DOI: 10.1016/j.triboint.2019.03.004) (abstract)
A linear relationship between free volume and annealing temperature in ZrCu metallic glass, DP Wang and YF Wang and B Liao and L Yang, MATERIALS RESEARCH EXPRESS, 6, 085213 (2019). (DOI: 10.1088/2053-1591/ab27ab) (abstract)
Magic auxeticity angle of graphene, J Hou and BH Deng and HX Zhu and YC Lan and YF Shi and S De and L Liu and P Chakraborty and F Gao and Q Peng, CARBON, 149, 350-354 (2019). (DOI: 10.1016/j.carbon.2019.04.057) (abstract)
Developing strong and tough carbon nanotube films by a proper dispersing strategy and enhanced interfacial interactions, SX Qu and XR Jiang and QW Li and LM Gao and GH Zhou and DX Zhang and WB Gong and WB Lu, CARBON, 149, 117-124 (2019). (DOI: 10.1016/j.carbon.2019.04.033) (abstract)
Temperature and grain size dependences of mechanical properties of nanocrystalline copper by molecular dynamics simulation, P Chen and ZW Zhang and CS Liu and T An and HP Yu and F Qin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 065012 (2019). (DOI: 10.1088/1361-651X/ab2621) (abstract)
Molecular dynamics research on geometric effect of nanostructured diamond-like carbon substrates on potassium stearate adsorption, T Sun and SS Guo and YZ Cao and JJ Zhang and ZQ Xu and L Gu and CW Zhang, APPLIED SURFACE SCIENCE, 484, 1041-1051 (2019). (DOI: 10.1016/j.apsusc.2019.04.072) (abstract)
Molecular dynamics exploration of the amorphous surface structures and properties of the biomimetic beta-tricalcium phosphate, CF Hu and ZY Xue and X Wang and DG Xu, APPLIED SURFACE SCIENCE, 484, 72-82 (2019). (DOI: 10.1016/j.apsusc.2019.04.073) (abstract)
Multistability of armchair single-walled carbon nanotubes: a molecular dynamics investigation, SJ Guo and QS Yang, MATERIALS RESEARCH EXPRESS, 6, 0850f4 (2019). (DOI: 10.1088/2053-1591/ab2741) (abstract)
Rejuvenation saturation upon cyclic elastic loading in metallic glass, S Li and P Huang and F Wang, COMPUTATIONAL MATERIALS SCIENCE, 166, 318-325 (2019). (DOI: 10.1016/j.commatsci.2019.05.007) (abstract)
Electrolytic molecule in-pore structure and capacitance of supercapacitors with nanoporous carbon electrodes: A coarse-grained molecular dynamics study, PY Yang and SP Ju and HS Hsieh and JS Lin and JY Hsieh, COMPUTATIONAL MATERIALS SCIENCE, 166, 293-302 (2019). (DOI: 10.1016/j.commatsci.2019.05.010) (abstract)
Molecular dynamics study of primary radiation damage in PuO2 and (U0.5Pu0.5)O-2, MJ Rahman and B Szpunar and JA Szpunar, COMPUTATIONAL MATERIALS SCIENCE, 166, 193-199 (2019). (DOI: 10.1016/j.commatsci.2019.05.013) (abstract)
Insights into the atomistic behavior in diamond chemical mechanical polishing with center dot OH environment using ReaxFF molecular dynamics simulation, ZY Shi and ZJ Jin and XG Guo and S Yuan and J Guo, COMPUTATIONAL MATERIALS SCIENCE, 166, 136-142 (2019). (DOI: 10.1016/j.commatsci.2019.05.001) (abstract)
Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloys, IV Belova and T Ahmed and U Sarder and WY Wang and R Kozubski and ZK Liu and D Holland-Moritz and A Meyer and GE Murch, COMPUTATIONAL MATERIALS SCIENCE, 166, 124-135 (2019). (DOI: 10.1016/j.commatsci.2019.04.048) (abstract)
Atomistic investigation of the effects of symmetric tilt grain boundary structures on irradiation response of the alpha-Fe containing carbon in solution, SM Zamzamian and SA Feghhi and M Samadfam and M Darvishzadeh, COMPUTATIONAL MATERIALS SCIENCE, 166, 82-95 (2019). (DOI: 10.1016/j.commatsci.2019.04.049) (abstract)
Uncertainty and sensitivity analysis of mechanical and thermal properties computed through Embedded Atom Method potential, G Dhaliwal and PB Nair and CV Singh, COMPUTATIONAL MATERIALS SCIENCE, 166, 30-41 (2019). (DOI: 10.1016/j.commatsci.2019.03.060) (abstract)
Pressure effects on local atomic structure of Ni15Co15Al70 metallic glasses, M Kbirou and A Hasnaoui and K Saadouni and M Badawi and M Mazroui, COMPUTATIONAL MATERIALS SCIENCE, 166, 20-29 (2019). (DOI: 10.1016/j.commatsci.2019.04.052) (abstract)
Molecular dynamics simulation of nanofilm boiling on atomically smooth solid surface, YZ Tang and XW Meng and LX Ma and J Xue and Y He, MATERIALS RESEARCH EXPRESS, 6, 0850h1 (2019). (DOI: 10.1088/2053-1591/ab28cf) (abstract)
Acceleration of aqueous nano-film evaporation by applying parallel electric field: A molecular dynamics simulation, BB Wang and HH Zhang and ZM Xu and XD Wang and Q Zhao and WM Yan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 138, 68-74 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.04.042) (abstract)
Thermal transport study in actinide oxides with point defects, A Resnick and K Mitchell and J Park and EB Farfan and T Yee, NUCLEAR ENGINEERING AND TECHNOLOGY, 51, 1398-1405 (2019). (DOI: 10.1016/j.net.2019.03.011) (abstract)
Capacitive deionization using a pulsed power supply for water treatment, ZY Jin and XM Hu and T Sun and WB Zhang, DESALINATION AND WATER TREATMENT, 160, 23-31 (2019). (DOI: 10.5004/dwt.2019.24388) (abstract)
ReaxFF molecular dynamics study on the pyrolysis process of cyclohexanone, S Arvelos and O Abrahao and CE Hori, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 141, 104620 (2019). (DOI: 10.1016/j.jaap.2019.05.009) (abstract)
OpenFPM: A scalable open framework for particle and particle-mesh codes on parallel computers, P Incardona and A Leo and Y Zaluzhnyi and R Ramaswamy and IF Sbalzarini, COMPUTER PHYSICS COMMUNICATIONS, 241, 155-177 (2019). (DOI: 10.1016/j.cpc.2019.03.007) (abstract)
Search for common minima in joint optimization of multiple cost functions, D Adachi and N Tsujimoto and R Akashi and S Todo and S Tsuneyuki, COMPUTER PHYSICS COMMUNICATIONS, 241, 92-97 (2019). (DOI: 10.1016/j.cpc.2019.02.004) (abstract)
Incorporating surface polarization effects into large-scale coarse- grained Molecular Dynamics simulation, TD Nguyen and HH Li and D Bagchi and FJ Solis and MO de la Cruz, COMPUTER PHYSICS COMMUNICATIONS, 241, 80-91 (2019). (DOI: 10.1016/j.cpc.2019.03.006) (abstract)
Nucleation kinetics in a supercooled metallic glass former, F Puosi and A Pasturel, ACTA MATERIALIA, 174, 387-397 (2019). (DOI: 10.1016/j.actamat.2019.05.057) (abstract)
Resolving the FCC/HCP interfaces of the gamma '(Ag2Al) precipitate phase in aluminium, ZZ Zhang and JM Rosalie and NV Medhekar and L Bourgeois, ACTA MATERIALIA, 174, 116-130 (2019). (DOI: 10.1016/j.actamat.2019.04.058) (abstract)
Large scale 3-dimensional atomistic simulations of screw dislocations interacting with coherent twin boundaries in Al, Cu and Ni under uniaxial and multiaxial loading conditions, M Dupraz and SI Rao and H Van Swygenhoven, ACTA MATERIALIA, 174, 16-28 (2019). (DOI: 10.1016/j.actamat.2019.05.025) (abstract)
Investigation of tool geometry in nanoscale cutting single-crystal copper by molecular dynamics simulation, HF Dai and H Du and JB Chen and GY Chen, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART J-JOURNAL OF ENGINEERING TRIBOLOGY, 233, 1208-1220 (2019). (DOI: 10.1177/1350650119826448) (abstract)
Promoting transparency and reproducibility in enhanced molecular simulations, M Bonomi and G Bussi and C Camilloni and GA Tribello and P Banas and A Barducci and M Bernetti and PG Bolhuis and S Bottaro and D Branduardi and R Capelli and P Carloni and M Ceriotti and A Cesari and HC Chen and W Chen and F Colizzi and S De and M De La Pierre and D Donadio and V Drobot and B Ensing and AL Ferguson and M Filizola and JS Fraser and HH Fu and P Gasparotto and FL Gervasio and F Giberti and A Gil-Ley and T Giorgino and GT Heller and GM Hocky and M Iannuzzi and M Invernizzi and KE Jelfs and A Jussupow and E Kirilin and A Laio and V Limongelli and K Lindorff-Larsen and T Lohr and F Marinelli and L Martin-Samos and M Masetti and R Meyer and A Michaelides and C Molteni and T Morishita and M Nava and C Paissoni and E Papaleo and M Parrinello and J Pfaendtner and P Piaggi and G Piccini and A Pietropaolo and F Pietrucci and S Pipolo and D Provasi and D Quigley and P Raiteri and S Raniolo and J Rydzewski and M Salvalaglio and GC Sosso and V Spiwok and J Sponer and DWH Swenson and P Tiwary and O Valsson and M Vendruscolo and GA Voth and A White, NATURE METHODS, 16, 670-673 (2019). (DOI: 10.1038/s41592-019-0506-8) (abstract)
Origin of Nanoscale Friction Contrast between Supported Graphene, MoS2, and a Graphene/MoS2 Heterostructure, MR Vazirisereshk and H Ye and ZJ Ye and A Otero-de-la-Roza and MQ Zhao and ZL Gao and ATC Johnson and ER Johnson and RW Carpick and A Martini, NANO LETTERS, 19, 5496-5505 (2019). (DOI: 10.1021/acs.nanolett.9b02035) (abstract)
Anisotropic thermophysical properties of U3Si2 fuel: An atomic scale study, E Jossou and MJ Rahman and D Oladimeji and B Beeler and B Szpunar and J Szpunar, JOURNAL OF NUCLEAR MATERIALS, 521, 1-12 (2019). (DOI: 10.1016/j.jnucmat.2019.04.033) (abstract)
Response of < 110 > symmetric tilt grain boundary in titanium nitride under shear, L Zhang and YH Wu and WS Yu and SP Shen, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 105, 231-241 (2019). (DOI: 10.1016/j.enganabound.2019.04.022) (abstract)
Long-range forces and charge inversions in model charged colloidal dispersions at finite concentration, E Gonzalez-Tovar and M Lozada- Cassou, ADVANCES IN COLLOID AND INTERFACE SCIENCE, 270, 54-72 (2019). (DOI: 10.1016/j.cis.2019.05.009) (abstract)
MD simulation of methane adsorption properties on pillared graphene bubble models, H Jiang and XL Cheng, JOURNAL OF MOLECULAR MODELING, 25, 236 (2019). (DOI: 10.1007/s00894-019-4132-2) (abstract)
Reaction pathway analysis for the conversion of perfect screw basal plane dislocation to threading edge dislocation in 4H-SiC, Y Tamura and H Sakakima and S Takamoto and A Hatano and S Izumi, JAPANESE JOURNAL OF APPLIED PHYSICS, 58, 081005 (2019). (DOI: 10.7567/1347-4065/ab2e2e) (abstract)
Influence of Deposition Techniques on the Thermal Boundary Resistance of Aluminum Thin-Films, ME Suk and YY Kim, INTERNATIONAL JOURNAL OF PRECISION ENGINEERING AND MANUFACTURING, 20, 1435-1441 (2019). (DOI: 10.1007/s12541-019-00160-7) (abstract)
Effect of ultrasonic vibration on polishing monocrystalline silicon: surface quality and material removal rate, TB Yu and ZH Wang and XP Guo and PF Xu and J Zhao and LJ Chen, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 103, 2109-2119 (2019). (DOI: 10.1007/s00170-019-03385-y) (abstract)
Molecular understanding of interactions, structure, and drug encapsulation efficiency of Pluronic micelles from dissipative particle dynamics simulations, G Kacar, COLLOID AND POLYMER SCIENCE, 297, 1037-1051 (2019). (DOI: 10.1007/s00396-019-04535-0) (abstract)
Molecular-Scale Modeling and Multiscale Experiments on the Elastic Properties of HR-2 Steel Affected by Hydrogen, YZ Zhang and YH Yin and FP Zhao and KX Deng and J Feng and J Li and GY Yan, STEEL RESEARCH INTERNATIONAL, 90, 1800654 (2019). (DOI: 10.1002/srin.201800654) (abstract)
Crystallization Instability in Glass-Forming Mixtures, TS Ingebrigtsen and JC Dyre and TB Schroder and CP Royall, PHYSICAL REVIEW X, 9, 031016 (2019). (DOI: 10.1103/PhysRevX.9.031016) (abstract)
Revisiting the fragile-to-strong crossover in metallic glass-forming liquids: Application to CuxZrxAl100-2x alloy, R Alvarez-Donado and S Cajahuaringa and A Antonelli, PHYSICAL REVIEW MATERIALS, 3, 085601 (2019). (DOI: 10.1103/PhysRevMaterials.3.085601) (abstract)
Molecular dynamics simulation of the tensile mechanical behaviors of axial torsional copper nanorod, L Xiao and JC Zhang and YY Zhu and TL Shi and GL Liao, JOURNAL OF NANOPARTICLE RESEARCH, 21, 169 (2019). (DOI: 10.1007/s11051-019-4609-z) (abstract)
Online Tools for Uncertainty Quantification in nanoHUB, S Desai and M Hunt and A Strachan, JOM, 71, 2635-2645 (2019). (DOI: 10.1007/s11837-019-03534-4) (abstract)
Theoretical strength and rubber-like behaviour in micro-sized pyrolytic carbon, X Zhang and L Zhong and A Mateos and A Kudo and A Vyatskikh and HJ Gao and JR Greer and XY Li, NATURE NANOTECHNOLOGY, 14, 762-+ (2019). (DOI: 10.1038/s41565-019-0486-y) (abstract)
Overview of Computational Simulations in Quantum Dots, Y Hong and YQ Wu and SM Wu and XY Wang and JC Zhang, ISRAEL JOURNAL OF CHEMISTRY, 59, 661-672 (2019). (DOI: 10.1002/ijch.201900026) (abstract)
High-temperature nanoindentation size effect in fluorite material, J Chua and RP Zhang and A Chaudhari and SJ Vachhani and AS Kumar and QS Tu and H Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 159, 459-466 (2019). (DOI: 10.1016/j.ijmecsci.2019.06.020) (abstract)
Multiscale flow characteristics of droplet spreading with microgravity conditions, XQ Chen and L Tong, CANADIAN JOURNAL OF PHYSICS, 97, 869-874 (2019). (DOI: 10.1139/cjp-2018-0474) (abstract)
Molecular Dynamics Simulation of Nanofilm Boiling on Graphene-Coated Surface, YZ Tang and XG Zhang and Y Lin and J Xue and Y He and LX Ma, ADVANCED THEORY AND SIMULATIONS, 2, 1900065 (2019). (DOI: 10.1002/adts.201900065) (abstract)
Mechanical anisotropy of two-dimensional metamaterials: a computational study, N Liu and M Becton and LY Zhang and KK Tang and XQ Wang, NANOSCALE ADVANCES, 1, 2891-2900 (2019). (DOI: 10.1039/c9na00312f) (abstract)
Classification of mobile- and immobile-molecule timescales for the Stokes-Einstein and Stokes-Einstein-Debye relations in supercooled water, T Kawasaki and K Kim, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 084004 (2019). (DOI: 10.1088/1742-5468/ab3114) (abstract)
Intermolecular Dynamics of Water: Suitability of Reactive Interatomic Potential, D Prasad and N Mitra and S Bandyopadhyay, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 6529-6535 (2019). (DOI: 10.1021/acs.jpcb.9b02875) (abstract)
Behavior of the Environment during Ion Diffusion in Liquids, AV Lankin and GE Norman and MA Orekhov, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 93, 1421-1427 (2019). (DOI: 10.1134/S003602441908017X) (abstract)
Chemical and physical origins of friction on surfaces with atomic steps, Z Chen and A Khajeh and A Martini and SH Kim, SCIENCE ADVANCES, 5, eaaw0513 (2019). (DOI: 10.1126/sciadv.aaw0513) (abstract)
Silica Glass Toughened by Consolidation of Glassy Nanoparticles, YM Zhang and LP Huang and YF Shi, NANO LETTERS, 19, 5222-5228 (2019). (DOI: 10.1021/acs.nanolett.9b01634) (abstract)
Experimental Realization of Few Layer Two-Dimensional MoS2 Membranes of Near Atomic Thickness for High Efficiency Water Desalination, H Li and TJ Ko and M Lee and HS Chung and SS Han and KH Oh and A Sadmani and H Kang and Y Jung, NANO LETTERS, 19, 5194-5204 (2019). (DOI: 10.1021/acs.nanolett.9b01577) (abstract)
Optical Control of Non-Equilibrium Phonon Dynamics, A Krishnamoorthy and MF Lin and X Zhang and C Weninger and RR Ma and A Britz and CS Tiwary and V Kochat and A Apte and J Yang and S Park and RK Li and XZ Shen and XJ Wang and R Kalia and A Nakano and F Shimojo and D Fritz and U Bergmann and P Ajayan and P Vashishta, NANO LETTERS, 19, 4981-4989 (2019). (DOI: 10.1021/acs.nanolett.9b01179) (abstract)
Coarse-Grained Models for Constant pH Simulations of Carboxylic Acids, NN Islam and A Sharma and G Gyawali and R Kumar and SW Rick, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 4623-4631 (2019). (DOI: 10.1021/acs.jctc.9b00159) (abstract)
A molecular dynamics study on cooling rate effect on atomic structure of solidified silver nanoparticles, TQ Vo and B Kim, EUROPEAN PHYSICAL JOURNAL D, 73, 183 (2019). (DOI: 10.1140/epjd/e2019-90482-8) (abstract)
Nucleation and growth of helium bubble at (110) twist grain boundaries in tungsten studied by molecular dynamics, FB Li and G Ran and N Gao and SQ Zhao and N Li, CHINESE PHYSICS B, 28, 085203 (2019). (DOI: 10.1088/1674-1056/28/8/085203) (abstract)
Modeling and Simulations of the Dynamic Behaviors of Actin-Based Cytoskeletal Networks, B Gong and X Wei and J Qian and Y Lin, ACS BIOMATERIALS SCIENCE & ENGINEERING, 5, 3720-3734 (2019). (DOI: 10.1021/acsbiomaterials.8b01228) (abstract)
Wood-Moisture Relationships Studied with Molecular Simulations: Methodological Guidelines, MY Chen and C Zhang and A Shomali and B Coasne and J Carmeliet and D Derome, FORESTS, 10, 628 (2019). (DOI: 10.3390/f10080628) (abstract)
Nickel coated carbon nanotubes in aluminum matrix composites: a multiscale simulation study, S Nasiri and K Wang and MJ Yang and QQ Li and M Zaiser, EUROPEAN PHYSICAL JOURNAL B, 92, 186 (2019). (DOI: 10.1140/epjb/e2019-100243-6) (abstract)
Xenon Diffusion Mechanism and Xenon Bubble Nucleation and Growth Behaviors in Molybdenum via Molecular Dynamics Simulations, WH Zhang and D Yun and WB Liu, MATERIALS, 12, 2354 (2019). (DOI: 10.3390/ma12152354) (abstract)
Influence of Host Polarity on Correlating Salt Concentration, Molecular Weight, and Molar Conductivity in Polymer Electrolytes, BK Wheatle and EF Fuentes and NA Lynd and V Ganesan, ACS MACRO LETTERS, 8, 888-892 (2019). (DOI: 10.1021/acsmacrolett.9b00317) (abstract)
Tios: The Internet of Simulations. Turning Molecular Dynamics into a Data Streaming Web Application, A Meletiou and J Gebbie-Rayet and C Laughton, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 59, 3359-3364 (2019). (DOI: 10.1021/acs.jcim.9b00351) (abstract)
A Grain Boundary Regulates the Friction Behaviors between Graphene and a Gold Substrate, PX He and Q Cao and PJ Wang and HP Wang and SL Zheng and ST Lei and S Liu and Q Peng, CRYSTALS, 9, 418 (2019). (DOI: 10.3390/cryst9080418) (abstract)
Fully Atomistic Molecular Dynamics Computation of Physico-Mechanical Properties of PB, PS, and SBS, Y Kang and DH Zhou and Q Wu and FY Duan and RF Yao and K Cai, NANOMATERIALS, 9, 1088 (2019). (DOI: 10.3390/nano9081088) (abstract)
First Principles Calculation of Band Offsets and Defect Energy Levels in Al2O3/beta-Ga2O3 Interface Structures with Point Defects, J Park and SM Hong, JOURNAL OF SEMICONDUCTOR TECHNOLOGY AND SCIENCE, 19, 413-425 (2019). (DOI: 10.5573/JSTS.2019.19.4.413) (abstract)
Molecular Dynamics Simulation Study of Uniaxial Ratcheting Behaviors for Ultrafine-Grained Nanocrystalline Nickel, S Pal and K Gururaj and M Meraj and RG Bharadwaj, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 28, 4918-4930 (2019). (DOI: 10.1007/s11665-019-04256-z) (abstract)
Molecular dynamics of nanodroplet impact: The effect of particle resolution in the projectile model, E Villanueva-Bonay and M Gamero- Castano, AIP ADVANCES, 9, 085204 (2019). (DOI: 10.1063/1.5100964) (abstract)
Colloidal Flatlands Confronted with Urge for the Third Dimension, RY Dong and W Wang and S Granick, ACS NANO, 13, 9442-9448 (2019). (DOI: 10.1021/acsnano.9b04296) (abstract)
Manipulation of Confined Polyelectrolyte Conformations through Dielectric Mismatch, TD Nguyen and MO de la Cruz, ACS NANO, 13, 9298-9305 (2019). (DOI: 10.1021/acsnano.9b03900) (abstract)
Transition of Deformation Mechanisms in Single-Crystalline Metallic Nanowires, S Yin and GM Cheng and G Richter and HJ Gao and Y Zhu, ACS NANO, 13, 9082-9090 (2019). (DOI: 10.1021/acsnano.9b03311) (abstract)
Janus Segregation at the Carbon Nanotube-Catalyst Interface, KV Bets and ES Penev and BI Yakobson, ACS NANO, 13, 8836-8841 (2019). (DOI: 10.1021/acsnano.9b02061) (abstract)
Properties of Optical Ceramics CO1 and CO2 upon Modification of Their Surface by Carbon Nanotubes, NV Kamanina and SV Likhomanova and YR Zagidullina, TECHNICAL PHYSICS LETTERS, 45, 777-779 (2019). (DOI: 10.1134/S1063785019080091) (abstract)
Shift of Creep Mechanism in Nanocrystalline NiAl Alloy, ZH Sun and BS Liu and CW He and L Xie and Q Peng, MATERIALS, 12, 2508 (2019). (DOI: 10.3390/ma12162508) (abstract)
Elastic properties of diamond-like phases based on carbon nanotubes, LK Rysaeva and JA Baimova and SV Dmitriev and DS Lisovenko and VA Gorodtsov and AI Rudskoy, DIAMOND AND RELATED MATERIALS, 97, 107411 (2019). (DOI: 10.1016/j.diamond.2019.04.034) (abstract)
Material Deposition by a Soft-Landing of Mixed Ar Gas Cluster Projectiles at the Ag (111) Surface, D Maciazek and Z Postawa, ACTA PHYSICA POLONICA A, 136, 260-262 (2019). (DOI: 10.12693/APhysPolA.136.260) (abstract)
Overview of SHI Induced Track Morphology in Crystalline Non-Metals from Direct Observation with TEM, JH O'Connell and VA Skuratov and AJ van Vuuren and RA Rymzhanov, ACTA PHYSICA POLONICA A, 136, 233-236 (2019). (DOI: 10.12693/APhysPolA.136.233) (abstract)
A comparative study of a class of mean field theories of the glass transition, I Saha and MK Nandi and C Dasgupta and SM Bhattacharyya, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2019, 084008 (2019). (DOI: 10.1088/1742-5468/ab3115) (abstract)
Molecular dynamics study on axial elastic modulus of carbon nanoropes, F Mehralian and RD Firouz-Abadi and M Norouzi, ARCHIVES OF CIVIL AND MECHANICAL ENGINEERING, 19, 1127-1134 (2019). (DOI: 10.1016/j.acme.2019.05.001) (abstract)
Effects of Polydispersity on Structuring and Rheology in Flowing Suspensions, E Rosenbaum and M Massoudi and K Dayal, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 86, 081001 (2019). (DOI: 10.1115/1.4043094) (abstract)
Thermal conductivity modeling using machine learning potentials: application to crystalline and amorphous silicon, X Qian and S Peng and X Li and Y Wei and R Yang, MATERIALS TODAY PHYSICS, 10, 100140 (2019). (DOI: 10.1016/j.mtphys.2019.100140) (abstract)
Strain-stress relationship and dislocation evolution of W-Cu bilayers from a constructed n-body W-Cu potential, W Wei and L Chen and HR Gong and JL Fan, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 305002 (2019). (DOI: 10.1088/1361-648X/ab1a8a) (abstract)
Cluster adsorption and migration energetics on hcp Ti (0001) surfaces via atomistic simulations, L El Atouani and E El Koraychy and K Sbiaai and M Mazroui and A Hasnaoui, THIN SOLID FILMS, 682, 99-108 (2019). (DOI: 10.1016/j.tsf.2019.05.013) (abstract)
Structural percolation controls the precipitation kinetics of colloidal calcium silicate hydrate gels, H Liu and LW Tang and MA Krishnan and G Sant and M Bauchy, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 52, 315301 (2019). (DOI: 10.1088/1361-6463/ab217b) (abstract)
Density-functional-theory approach to determine band offsets and dielectric breakdown properties across metal/crystal oxide and metal/amorphous oxide interfaces: A case study of Al/SiO2, JQ Huang and F Lin and C Hin, APPLIED SURFACE SCIENCE, 483, 616-625 (2019). (DOI: 10.1016/j.apsusc.2019.03.343) (abstract)
First-principles study of defects in amorphous-SiO2/Si interfaces, P Li and ZH Chen and P Yao and FJ Zhang and JW Wang and Y Song and X Zuo, APPLIED SURFACE SCIENCE, 483, 231-240 (2019). (DOI: 10.1016/j.apsusc.2019.03.216) (abstract)
Graphynes: an alternative lightweight solution for shock protection, K Xia and HF Zhan and AM Ji and JL Shao and YT Gu and ZY Li, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 10, 1588-1595 (2019). (DOI: 10.3762/bjnano.10.154) (abstract)
Crystalline membrane morphology beyond polyhedra, H Yuan and MO de la Cruz, PHYSICAL REVIEW E, 100, 012610 (2019). (DOI: 10.1103/PhysRevE.100.012610) (abstract)
Overlooked electrolyte destabilization by manganese (II) in lithium-ion batteries, C Wang and LD Xing and J Vatamanu and Z Chen and GY Lan and WS Li and K Xu, NATURE COMMUNICATIONS, 10, 3423 (2019). (DOI: 10.1038/s41467-019-11439-8) (abstract)
Large Variations in the Composition of Ionic Liquid-Solvent Mixtures in Nanoscale Confinement, A Fang and A Smolyanitsky, ACS APPLIED MATERIALS & INTERFACES, 11, 27243-27250 (2019). (DOI: 10.1021/acsami.9b08764) (abstract)
Correlated Rigidity Percolation and Colloidal Gels, S Zhang and LY Zhang and M Bouzid and DZ Rocklin and E Del Gado and XM Mao, PHYSICAL REVIEW LETTERS, 123, 058001 (2019). (DOI: 10.1103/PhysRevLett.123.058001) (abstract)
Coalescence-Induced Swift Jumping of Nanodroplets on Curved Surfaces, XK He and L Zhao and JT Cheng, LANGMUIR, 35, 9979-9987 (2019). (DOI: 10.1021/acs.langmuir.9b01300) (abstract)
Molecular Dynamics Simulation on the Electrowetting Behaviors of the Ionic Liquid BMIMBF4 on a Solid Substrate, FH Song and B Ma and J Fan and QC Chen and BQ Li, LANGMUIR, 35, 9753-9760 (2019). (DOI: 10.1021/acs.langmuir.9b01831) (abstract)
Relative contributions of chain density and topology to the elasticity of two-dimensional polymer networks, G Alame and L Brassart, SOFT MATTER, 15, 5703-5713 (2019). (DOI: 10.1039/c9sm00796b) (abstract)
Exploration of the reactive modelling of sol-gel polycondensation in the presence of templates, M Azenha and B Szefczyk, SOFT MATTER, 15, 5770-5778 (2019). (DOI: 10.1039/c8sm02227e) (abstract)
The mechanical and thermal properties of MoS2-WSe2 lateral heterostructures, HS Qin and QX Pei and YL Liu and YW Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 15845-15853 (2019). (DOI: 10.1039/c9cp02499a) (abstract)
Energy transfer in intermolecular collisions of polycyclic aromatic hydrocarbons with bath gases He and Ar, HM Wang and KC Wen and XQ You and Q Mao and KH Luo and MJ Pilling and SH Robertson, JOURNAL OF CHEMICAL PHYSICS, 151, 044301 (2019). (DOI: 10.1063/1.5094104) (abstract)
A hybrid, bottom-up, structurally accurate, Go-like coarse-grained protein model, T Sanyal and J Mittal and MS Shell, JOURNAL OF CHEMICAL PHYSICS, 151, 044111 (2019). (DOI: 10.1063/1.5108761) (abstract)
Construction of the interface potential from a series of canonical ensemble simulations, K Jain and AJ Schultz and JR Errington, JOURNAL OF CHEMICAL PHYSICS, 151, 044103 (2019). (DOI: 10.1063/1.5110922) (abstract)
Shear force measurement of the hydrodynamic wall position in molecular dynamics, C Herrero and T Omori and Y Yamaguchi and L Joly, JOURNAL OF CHEMICAL PHYSICS, 151, 041103 (2019). (DOI: 10.1063/1.5111966) (abstract)
Decay pathways for protonated and deprotonated adenine molecules, L Giacomozzi and G D'Angelo and S Diaz-Tendero and N de Ruette and MH Stockett and M Alcami and H Cederquist and HT Schmidt and H Zettergren, JOURNAL OF CHEMICAL PHYSICS, 151, 044306 (2019). (DOI: 10.1063/1.5109963) (abstract)
Chain length effect on thermal transport in amorphous polymers and a structure-thermal conductivity relation, XF Wei and TF Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 15523-15530 (2019). (DOI: 10.1039/c9cp02397f) (abstract)
Surface roughness analysis of Cu films deposited on Si substrates: A molecular dynamic analysis, ZQ Chen and YQ Cao and WC Tian and YK Wang, JOURNAL OF APPLIED PHYSICS, 126, 045303 (2019). (DOI: 10.1063/1.5095139) (abstract)
Role of solvent-anion charge transfer in oxidative degradation of battery electrolytes, ER Fadel and F Faglioni and G Samsonidze and N Molinari and BV Merinov and WA Goddard and JC Grossman and JP Mailoa and B Kozinsky, NATURE COMMUNICATIONS, 10, 3360 (2019). (DOI: 10.1038/s41467-019-11317-3) (abstract)
Theoretical study of the adsorption characteristics and the environmental influence of ornidazole on the surface of photocatalyst TiO2, RL Tan and ZJ Lv and J Tang and YW Wang and JM Guo and LC Li, SCIENTIFIC REPORTS, 9, 10891 (2019). (DOI: 10.1038/s41598-019-47379-y) (abstract)
Predicting Composition-Structure Relations in Alkali Borosilicate Glasses Using Statistical Mechanics, MS Bodker and SS Sorensen and JC Mauro and MM Smedskjaer, FRONTIERS IN MATERIALS, 6, 175 (2019). (DOI: 10.3389/fmats.2019.00175) (abstract)
Effects of Re, W and Co on dislocation nucleation at the crack tip in the gamma-phase of Ni-based single-crystal superalloys by atomistic simulation, DW Wang and CY Wang and T Yu, ROYAL SOCIETY OPEN SCIENCE, 6, 190441 (2019). (DOI: 10.1098/rsos.190441) (abstract)
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Reactivity-Controlled Aggregation of Graphene Nanoflakes in Aluminum Matrix: Atomistic Molecular Dynamics Simulation, S Kumar and SK Pattanayek and SK Das, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 18017-18027 (2019). (DOI: 10.1021/acs.jpcc.9b03101) (abstract)
Exploring the Potentials of Metal-Organic Frameworks as Adsorbents and Membranes for Separation of Hexane Isomers, VA Solanki and B Borah, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 17808-17822 (2019). (DOI: 10.1021/acs.jpcc.9b03240) (abstract)
Molecular Dynamics Simulation of Amorphous SiO2, B2O3, Na2O-SiO2, Na2O-B2O3, and Na2O-B2O3-SiO2 Glasses with Variable Compositions and with Cs2O and SrO Dopants, P Sahu and AA Pente and MD Singh and IA Chowdhri and K Sharma and M Goswami and SM Ai and KT Shenoy and S Mohan, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 6290-6302 (2019). (DOI: 10.1021/acs.jpcb.9b03026) (abstract)
Spontaneous Domain Formation in Spherically Confined Elastic Filaments, T Curk and JD Farrell and J Dobnikar and R Podgornik, PHYSICAL REVIEW LETTERS, 123, 047801 (2019). (DOI: 10.1103/PhysRevLett.123.047801) (abstract)
Atomistic simulation of the stacking fault energy and grain shape on strain hardening behaviours of FCC nanocrystalline metals, L Yuan and P Jing and R Shivpuri and CL Xu and ZH Xu and DB Shan and B Guo, PHILOSOPHICAL MAGAZINE, 99, 2818-2840 (2019). (DOI: 10.1080/14786435.2019.1643959) (abstract)
Atomic structure insight into crystallization of undercooled liquid metal Zr during isothermal relaxation processes, DD Wen and YH Deng and XY Dai and ZA Tian and P Peng, PHILOSOPHICAL MAGAZINE, 99, 2904-2919 (2019). (DOI: 10.1080/14786435.2019.1644464) (abstract)
Atomistic modelling of interface structure and deformation mechanisms in the Al/GaNmultilayer under compression, JJ Chen and HM Zhang and HG Xiang, MOLECULAR SIMULATION, 45, 921-926 (2019). (DOI: 10.1080/08927022.2019.1610952) (abstract)
Molecular dynamics simulations of the interaction of phospholipid bilayers with polycaprolactone, M Drenscko and SM Loverde, MOLECULAR SIMULATION, 45, 859-867 (2019). (DOI: 10.1080/08927022.2019.1606425) (abstract)
Ion Transport and the True Transference Number in Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries, KD Fong and J Self and KM Diederichsen and BM Wood and BD McCloskey and KA Persson, ACS CENTRAL SCIENCE, 5, 1250-1260 (2019). (DOI: 10.1021/acscentsci.9b00406) (abstract)
Estimation of bulk viscosity of dilute gases using a nonequilibrium molecular dynamics approach, B Sharma and R Kumar, PHYSICAL REVIEW E, 100, 013309 (2019). (DOI: 10.1103/PhysRevE.100.013309) (abstract)
From plastic flow to brittle fracture: Role of microscopic friction in amorphous solids, K Karimi and D Amitrano and J Weiss, PHYSICAL REVIEW E, 100, 012908 (2019). (DOI: 10.1103/PhysRevE.100.012908) (abstract)
Toward Understanding the Different Influences of Grain Boundaries on Ion Transport in Sulfide and Oxide Solid Electrolytes, JA Dawson and P Canepa and MJ Clarke and T Famprikis and D Ghosh and MS Islam, CHEMISTRY OF MATERIALS, 31, 5296-5304 (2019). (DOI: 10.1021/acs.chemmater.9b01794) (abstract)
Normal mode analysis on the relaxation of an excited nitromethane molecule in argon bath, LA Rivera-Rivera and AF Wagner and JW Perry, JOURNAL OF CHEMICAL PHYSICS, 151, 034303 (2019). (DOI: 10.1063/1.5099050) (abstract)
Dynamics of linear molecules in water: Translation-rotation coupling in jump motion driven diffusion, AS Nair and P Banerjee and S Sarkar and B Bagchi, JOURNAL OF CHEMICAL PHYSICS, 151, 034301 (2019). (DOI: 10.1063/1.5100930) (abstract)
Atomistic mechanisms of crack nucleation and propagation in amorphous silica, TY Hao and ZM Hossain, PHYSICAL REVIEW B, 100, 014204 (2019). (DOI: 10.1103/PhysRevB.100.014204) (abstract)
Self-Consistent Field Theory Coupled with Square Gradient Theory of Free Surfaces of Molten Polymers and Compared to Atomistic Simulations and Experiment, AT Lakkas and AP Sgouros and DN Theodorou, MACROMOLECULES, 52, 5337-5356 (2019). (DOI: 10.1021/acs.macromol.9b00795) (abstract)
Nonlinear Elasticity and Swelling of Comb and Bottlebrush Networks, M Jacobs and HY Liang and E Dashtimoghadam and BJ Morgan and SS Sheiko and AV Dobrynin, MACROMOLECULES, 52, 5095-5101 (2019). (DOI: 10.1021/acs.macromol.9b00956) (abstract)
Symmetry Transitions of Polymer-Grafted Nanoparticles: Grafting Density Effect, H Yun and JW Yu and YJ Lee and JS Kim and CH Park and C Nam and J Han and TY Heo and SH Cho and DC Lee and WB Lee and GE Stein and BJ Kim, CHEMISTRY OF MATERIALS, 31, 5264-5273 (2019). (DOI: 10.1021/acs.chemmater.9b01699) (abstract)
Charge Transport in Highly Heterogeneous Natural Carbonaceous Materials, HS Li and TS Zhu and N Ferrolis and JC Grossman, ADVANCED FUNCTIONAL MATERIALS, 29, 1904283 (2019). (DOI: 10.1002/adfm.201904283) (abstract)
Mechanical Stability of Surface Nanobubbles, D Dockar and MK Borg and JM Reese, LANGMUIR, 35, 9325-9333 (2019). (DOI: 10.1021/acs.langmuir.8b02887) (abstract)
Gear junctions between chiral boron nitride nanotubes, Z Wang, PHYSICAL REVIEW B, 100, 035430 (2019). (DOI: 10.1103/PhysRevB.100.035430) (abstract)
Deformation behavior of BCC tantalum nanolayered composites with modulated layer thicknesses, H Sun and A Kumar and CV Singh, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 761, 138037 (2019). (DOI: 10.1016/j.msea.2019.138037) (abstract)
Stabilization of AgI's polar surfaces by the aqueous environment, and its implications for ice formation, T Sayer and SJ Cox, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 14546-14555 (2019). (DOI: 10.1039/c9cp02193k) (abstract)
Using pressure to probe thermodynamic anomalies in tetrahedrally-bonded materials, JH Nie and S Porowski and P Keblinski, JOURNAL OF APPLIED PHYSICS, 126, 035110 (2019). (DOI: 10.1063/1.5097626) (abstract)
Exploiting scaling laws for designing polymeric bottle brushes: a theoretical coarse-graining for homopolymeric branched polymers, P Corsi and E Roma and T Gasperi and F Bruni and B Capone, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 14873-14878 (2019). (DOI: 10.1039/c9cp01316d) (abstract)
Influence of charge sequence on the adsorption of polyelectrolytes to oppositely-charged polyelectrolyte brushes, V Sethuraman and M McGovern and DC Morse and KD Dorfman, SOFT MATTER, 15, 5431-5442 (2019). (DOI: 10.1039/c9sm00581a) (abstract)
Oil-detachment from the calcium carbonate surfaces via the actions of surfactant, nanoparticle and low salinity brine: An insight from molecular dynamic simulation, A Aminian and B ZareNezhad, CHEMICAL ENGINEERING SCIENCE, 202, 373-382 (2019). (DOI: 10.1016/j.ces.2019.03.031) (abstract)
Energy analysis of a surfactant micelle's deformation by coarse-grained molecular dynamics simulations, WJ Zhou and F Liu and DJ Liu and F Chen and JJ Wei, CHEMICAL ENGINEERING SCIENCE, 202, 138-145 (2019). (DOI: 10.1016/j.ces.2019.03.047) (abstract)
Tracking variabilities in the simulation of Lithium Ion Battery electrode fabrication and its impact on electrochemical performance, A Rucci and AC Ngandjong and EN Primo and M Maiza and AA Franco, ELECTROCHIMICA ACTA, 312, 168-178 (2019). (DOI: 10.1016/j.electacta.2019.04.110) (abstract)
Excitation spectra in fluids: How to analyze them properly, NP Kryuchkov and LA Mistryukova and VV Brazhkin and SO Yurchenko, SCIENTIFIC REPORTS, 9, 10483 (2019). (DOI: 10.1038/s41598-019-46979-y) (abstract)
Microstructure and Size Effects on the Mechanics of Two Dimensional High Aspect Ratio Nanoparticle Assemblies, BC Marchi and S Keten, FRONTIERS IN MATERIALS, 6, 174 (2019). (DOI: 10.3389/fmats.2019.00174) (abstract)
Data-Driven Acceleration of the Coupled-Cluster Singles and Doubles Iterative Solver, J Townsend and KD Vogiatzis, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 4129-+ (2019). (DOI: 10.1021/acs.jpclett.9b01442) (abstract)
Discontinuous shear-thinning in adhesive dispersions, E Irani and P Chaudhuri and C Heussinger, PHYSICAL REVIEW FLUIDS, 4, 074307 (2019). (DOI: 10.1103/PhysRevFluids.4.074307) (abstract)
Mechanics of Gold Nanoparticle Superlattices at High Hydrostatic Pressures, I Srivastava and BL Peters and JMD Lane and HY Fan and KM Salerno and GS Grest, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 17530-17538 (2019). (DOI: 10.1021/acs.jpcc.9b02438) (abstract)
Topological Control of Water Reactivity on Glass Surfaces: Evidence of a Chemically Stable Intermediate Phase, CJ Wilkinson and K Doss and SH Hahn and N Keilbart and AR Potter and NJ Smith and I Dabo and ACT van Duin and SH Kim and JC Mauro, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 3955-3960 (2019). (DOI: 10.1021/acs.jpclett.9b01275) (abstract)
Dynamic shortening of disorder potentials in anharmonic halide perovskites, C Gehrmann and DA Egger, NATURE COMMUNICATIONS, 10, 3141 (2019). (DOI: 10.1038/s41467-019-11087-y) (abstract)
110th Anniversary: Mesoscale Complexity-To Dodge or To Confront?, WL Huang and JH Li and XS Chen, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 58, 12478-12484 (2019). (DOI: 10.1021/acs.iecr.9b01655) (abstract)
Water in Protic Ionic Liquids: Properties and Use of a New Class of Electrolytes for Energy-Storage Devices, T Stettner and S Gehrke and P Ray and B Kirchner and A Balducci, CHEMSUSCHEM, 12, 3827-3836 (2019). (DOI: 10.1002/cssc.201901283) (abstract)
Phonon-Grain-Boundary-Interaction-Mediated Thermal Transport in Two- Dimensional Polycrystalline MoS2, CP Lin and XB Chen and XL Zou, ACS APPLIED MATERIALS & INTERFACES, 11, 25547-25555 (2019). (DOI: 10.1021/acsami.9b06196) (abstract)
Identifying the Origin of the Limiting Process in a Double Perovskite PrBa0.5Sr0.5Co1.5Fe0.5O5+delta Thin-Film Electrode for Solid Oxide Fuel Cells, U Anjum and TS Khan and M Agarwal and MA Haider, ACS APPLIED MATERIALS & INTERFACES, 11, 25243-25253 (2019). (DOI: 10.1021/acsami.9b06666) (abstract)
Dynamical Collective Memory in Fluidized Granular Materials, A Plati and A Baldassarri and A Gnoli and G Gradenigo and A Puglisi, PHYSICAL REVIEW LETTERS, 123, 038002 (2019). (DOI: 10.1103/PhysRevLett.123.038002) (abstract)
An electrostatic spectral neighbor analysis potential for lithium nitride, Z Deng and C Chen and XG Li and SP Ong, NPJ COMPUTATIONAL MATERIALS, 5, 75 (2019). (DOI: 10.1038/s41524-019-0212-1) (abstract)
Effect of the Impact Angle on the Kinetic Energy and Angular Distributions of beta-Carotene Sputtered by 15 keV Ar-2000 Projectiles, M Kanski and Z Postawa, ANALYTICAL CHEMISTRY, 91, 9161-9167 (2019). (DOI: 10.1021/acs.analchem.9b01836) (abstract)
The behaviour of water on the surface of kaolinite with an oscillating electric field, B Liao and L Qiu and DS Wang and WC Bao and YP Wei and YD Wang, RSC ADVANCES, 9, 21793-21803 (2019). (DOI: 10.1039/c9ra04269e) (abstract)
Effect of Liquid State Organization on Nanostructure and Strength of Model Multicomponent Solids, K Singh and Y Rabin, PHYSICAL REVIEW LETTERS, 123, 035502 (2019). (DOI: 10.1103/PhysRevLett.123.035502) (abstract)
Strong Microheterogeneity in Novel Deep Eutectic Solvents, V Alizadeh and D Geller and F Malberg and PB Sanchez and A Padua and B Kirchner, CHEMPHYSCHEM, 20, 1786-1792 (2019). (DOI: 10.1002/cphc.201900307) (abstract)
Understanding the Thermodynamics of the Binding of PAMAM Dendrimers to Graphene: A Combined Analytical and Simulation Study, M Gosika and S Sen and A Kundagrami and PK Maiti, LANGMUIR, 35, 9219-9232 (2019). (DOI: 10.1021/acs.langmuir.9b01247) (abstract)
On faceting of {1 0 (1)over-bar 1} and {1 0 (1)over-bar 2} twin boundaries in hcp metals, A Ostapovets and AS Gornakova, MATERIALS LETTERS, 247, 99-101 (2019). (DOI: 10.1016/j.matlet.2019.03.098) (abstract)
Tuning the glass forming ability and mechanical properties of Ti-based bulk metallic glasses by Ga additions, S Bera and P Ramasamy and D Sopu and B Sarac and J Zalesak and C Gammer and M Stoica and M Calin and J Eckert, JOURNAL OF ALLOYS AND COMPOUNDS, 793, 552-563 (2019). (DOI: 10.1016/j.jallcom.2019.04.173) (abstract)
Nanoscale bending properties of bio-inspired Ni-graphene nanocomposites, RR Santhapuram and SE Muller and AK Nair, COMPOSITE STRUCTURES, 220, 798-808 (2019). (DOI: 10.1016/j.compstruct.2019.03.093) (abstract)
A novel method to predict the thermal conductivity of nanoporous materials from atomistic simulations, J Morthomas and W Goncalves and M Perez and G Foray and CL Martin and P Chantrenne, JOURNAL OF NON- CRYSTALLINE SOLIDS, 516, 89-98 (2019). (DOI: 10.1016/j.jnoncrysol.2019.04.017) (abstract)
Molecular dynamics study of the interaction between symmetric tilt Sigma 5(210) < 0 0 1 > grain boundary and radiation-induced point defects in Fe-9Cr alloy, JH Zhang and WB Liu and PH Chen and H He and CH He and D Yun, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 451, 99-103 (2019). (DOI: 10.1016/j.nimb.2019.05.014) (abstract)
Transport anomalies emerging from strong correlation in ionic liquid electrolytes, N Molinari and JP Mailoa and N Craig and J Christensen and B Kozinsky, JOURNAL OF POWER SOURCES, 428, 27-36 (2019). (DOI: 10.1016/j.jpowsour.2019.04.085) (abstract)
Interfacial plasticity governs strain delocalization in metallic nanoglasses, B Cheng and JR Trelewicz, JOURNAL OF MATERIALS RESEARCH, 34, 2325-2336 (2019). (DOI: 10.1557/jmr.2019.101) (abstract)
Microscopic Description of Yielding in Glass Based on Persistent Homology, T Shirai and T Nakamura, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 88, 074801 (2019). (DOI: 10.7566/JPSJ.88.074801) (abstract)
Finite-Size Effects on Karman Vortex in Molecular Dynamics Simulation, Y Asano and H Watanabe and H Noguchi, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 88, 075003 (2019). (DOI: 10.7566/JPSJ.88.075003) (abstract)
Reorientational motion and Li+-ion transport in Li2B12H12 system: Molecular dynamics study, K Sau and T Ikeshoji and S Kim and S Takagi and K Akagi and S Orimo, PHYSICAL REVIEW MATERIALS, 3, 075402 (2019). (DOI: 10.1103/PhysRevMaterials.3.075402) (abstract)
Topological extension of the isomorph theory based on the Shannon entropy, TJ Yoon and MY Ha and EA Lazar and WB Lee and YW Lee, PHYSICAL REVIEW E, 100, 012118 (2019). (DOI: 10.1103/PhysRevE.100.012118) (abstract)
Effect of Xe bubble size and pressure on the thermal conductivity of UO2-A molecular dynamics study, WM Chen and MWD Cooper and ZQ Xiao and DA Andersson and XM Bai, JOURNAL OF MATERIALS RESEARCH, 34, 2295-2305 (2019). (DOI: 10.1557/jmr.2019.93) (abstract)
Irradiation resistance of nanostructured interfaces in Zr-Nb metallic multilayers, EY Chen and C Deo and R Dingreville, JOURNAL OF MATERIALS RESEARCH, 34, 2239-2251 (2019). (DOI: 10.1557/jmr.2019.42) (abstract)
Grain size effects on dynamic fracture instability in polycrystalline graphene under tear loading, YX Zhao and YF Xu and XY Liu and J Zhu and SN Luo, JOURNAL OF MATERIALS RESEARCH, 34, 2209-2217 (2019). (DOI: 10.1557/jmr.2019.76) (abstract)
Periodic buckling and grain boundary slips in a colloidal model of solid friction, E Janai and AV Butenko and AB Schofield and E Sloutskin, SOFT MATTER, 15, 5227-5233 (2019). (DOI: 10.1039/c9sm00654k) (abstract)
Size-dependent dislocation-twin interactions, J Wang and G Cao and Z Zhang and F Sansoz, NANOSCALE, 11, 12672-12679 (2019). (DOI: 10.1039/c9nr03637g) (abstract)
Effect of cooling rates on solidification, microstructure and mechanical properties in tungsten, SX Li and SY Cui and HT Chen and J Li and HT Huang and H Luo, CRYSTENGCOMM, 21, 3930-3938 (2019). (DOI: 10.1039/c9ce00415g) (abstract)
The interactions between thermodynamic anomalies, D Fijan and M Wilson, JOURNAL OF CHEMICAL PHYSICS, 151, 024502 (2019). (DOI: 10.1063/1.5103242) (abstract)
Preferential heating of aqueous amine solutions using infrared radiation at selected vibrational frequencies: A molecular dynamics study, ND Afify and MB Sweatman, JOURNAL OF CHEMICAL PHYSICS, 151, 024503 (2019). (DOI: 10.1063/1.5110399) (abstract)
Water transport through graphene and MoS2 nanopores, CJ Liu and YK Jin and ZG Li, JOURNAL OF APPLIED PHYSICS, 126, 024901 (2019). (DOI: 10.1063/1.5104309) (abstract)
Effect of Grain Boundary on Diffusion of P in Alpha-Fe: A Molecular Dynamics Study, MM Azeem and QY Wang and Y Zhang and SB Liu and M Zubair, FRONTIERS IN PHYSICS, 7, 97 (2019). (DOI: 10.3389/fphy.2019.00097) (abstract)
Adsorption and Substitution of Metal Ions on Hydroxyapatite as a Function of Crystal Facet and Electrolyte pH, A Garley and SE Hoff and N Saikia and S Jamadagni and A Baig and H Heinz, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 16982-16993 (2019). (DOI: 10.1021/acs.jpcc.9b02808) (abstract)
Revealing the intrinsic nature of the mid-gap defects in amorphous Ge2Sb2Te5, K Konstantinou and FC Mocanu and TN Lee and SR Elliott, NATURE COMMUNICATIONS, 10, 3065 (2019). (DOI: 10.1038/s41467-019-10980-w) (abstract)
Atomistic and Mesoscopic Simulations of the Structure of CO2 with Fluorinated and Nonfluorinated Copolymers, AG Goicochea and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 17010-17018 (2019). (DOI: 10.1021/acs.jpcc.9b04293) (abstract)
Reactive Force Field for Simulations of the Pyrolysis of Polysiloxanes into Silicon Oxycarbide Ceramics, I Ponomarev and ACT van Duin and P Kroll, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 16804-16812 (2019). (DOI: 10.1021/acs.jpcc.9b03810) (abstract)
Preferential Adsorption in Mixed Electrolytes Confined by Charged Amorphous Silica, MF Dopke and J Lutzenkirchen and OA Moultos and B Siboulet and JF Dufreche and JT Padding and R Hartkamp, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 16711-16720 (2019). (DOI: 10.1021/acs.jpcc.9b02975) (abstract)
Collective Motion in the Interfacial and Interior Regions of Supported Polymer Films and Its Relation to Relaxation, WG Zhang and FW Starr and JF Douglas, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 5935-5941 (2019). (DOI: 10.1021/acs.jpcb.9b04155) (abstract)
Tests of the Stokes-Einstein Relation through the Shear Viscosity Activation Energy of Water, CH Mendis and ZA Piskulich and WH Thompson, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 5857-5865 (2019). (DOI: 10.1021/acs.jpcb.9b04647) (abstract)
Mechanisms of Nucleation and Stationary States of Electrochemically Generated Nanobubbles, YAP Sirkin and ED Gadea and DA Scherlis and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 141, 10801-10811 (2019). (DOI: 10.1021/jacs.9b04479) (abstract)
Atomistic Simulations of Membrane Ion Channel Conduction, Gating, and Modulation, E Flood and C Boiteux and B Lev and I Vorobyov and TW Allen, CHEMICAL REVIEWS, 119, 7737-7832 (2019). (DOI: 10.1021/acs.chemrev.8b00630) (abstract)
On the glide of 100 dislocation and the origin of 'pencil glide' in Mg2SiO4 olivine, S Mahendran and P Carrez and P Cordier, PHILOSOPHICAL MAGAZINE, 99, 2751-2769 (2019). (DOI: 10.1080/14786435.2019.1638530) (abstract)
Fused Aromatics To Restore Molecular Packing of Aged Bituminous Materials, F Pahlavan and S Hosseinnezhad and A Samieadel and A Hung and E Fini, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 58, 11939-11953 (2019). (DOI: 10.1021/acs.iecr.9b01397) (abstract)
High-Throughput Microfluidic Characterization of Erythrocyte Shapes and Mechanical Variability, F Reichel and J Mauer and AA Nawaz and G Gompper and J Guck and DA Fedosov, BIOPHYSICAL JOURNAL, 117, 14-24 (2019). (DOI: 10.1016/j.bpj.2019.05.022) (abstract)
Large-scale molecular dynamics investigation of geometrical features in nanoporous Si, LD Oliveira and N Neophytou, PHYSICAL REVIEW B, 100, 035409 (2019). (DOI: 10.1103/PhysRevB.100.035409) (abstract)
Intermediate Phase in Calcium-Silicate-Hydrates: Mechanical, Structural, Rigidity, and Stress Signatures, Q Zhou and MY Wang and LJ Guo and P Boolchand and M Bauchy, FRONTIERS IN MATERIALS, 6, 157 (2019). (DOI: 10.3389/fmats.2019.00157) (abstract)
Coupling analysis of screwing motion of double-walled carbon nanotubes, L Chen and WG Jiang and H Zou and XQ Feng and QH Qin and X Li, PHYSICS LETTERS A, 383, 2309-2313 (2019). (DOI: 10.1016/j.physleta.2019.04.046) (abstract)
Typical characteristics for creep fracture cleavage plane of nickel- based single crystal, JP Wang and ZX Wen and JW Liang and ZF Yue, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 760, 141-151 (2019). (DOI: 10.1016/j.msea.2019.06.008) (abstract)
MD simulation of stress-assisted nanometric cutting mechanism of 3C silicon carbide, L Liu and ZW Xu and DY Tian and A Hartmaier and XC Luo and JJ Zhang and K Nordlund and FZ Fang, INDUSTRIAL LUBRICATION AND TRIBOLOGY, 71, 686-691 (2019). (DOI: 10.1108/ILT-03-2019-0096) (abstract)
Assessment of molecular dynamics simulations for amorphous poly(3-hexylthiophene) using neutron and X-ray scattering experiments, CM Wolf and KH Kanekal and YY Yimer and M Tyagi and S Omar-Diallo and V Pakhnyuk and CK Luscombe and J Pfaendtner and LD Pozzo, SOFT MATTER, 15, 5067-5083 (2019). (DOI: 10.1039/c9sm00807a) (abstract)
Molecular-scale thermally activated fractures in methane hydrates: a molecular dynamics study, HA Sveinsson and A Malthe-Sorenssen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 13539-13544 (2019). (DOI: 10.1039/c9cp01337g) (abstract)
A phonon wave packet study of thermal energy transport across functionalized hard-soft interfaces, XF Wei and TF Luo, JOURNAL OF APPLIED PHYSICS, 126, 015301 (2019). (DOI: 10.1063/1.5095775) (abstract)
Atomistic simulations of shock compression of single crystal and core- shell Cu@Ni nanoporous metals, A Neogi and LJ He and N Abdolrahim, JOURNAL OF APPLIED PHYSICS, 126, 015901 (2019). (DOI: 10.1063/1.5100261) (abstract)
Thermo-breathing vibration of carbon nanoscrolls, AP Hua and YX Xue and RM Liu and N Wei and JH Zhao, JOURNAL OF APPLIED PHYSICS, 126, 014301 (2019). (DOI: 10.1063/1.5108989) (abstract)
Nanoscale toughening of ultrathin graphene oxide-polymer composites: mechanochemical insights into hydrogen-bonding/van der Waals interactions, polymer chain alignment, and steric parameters, X Zhang and H Nguyen and M Daly and ST Nguyen and HD Espinosa, NANOSCALE, 11, 12305-12316 (2019). (DOI: 10.1039/c9nr01453e) (abstract)
Regulating the mechanical properties of nanocrystalline nickel via molybdenum segregation: an atomistic study, Q Li and JY Zhang and HY Tang and HF Ye and YG Zheng, NANOTECHNOLOGY, 30, 275702 (2019). (DOI: 10.1088/1361-6528/ab0cce) (abstract)
Molecular dynamics simulation of void nucleation, growth and closure of nano-Cu/Al films under cyclic loading, Q Liu and QN Guo and XF Qian and HN Wang and RL Guo and ZJ Xiao and HJ Pei, ACTA PHYSICA SINICA, 68, 133101 (2019). (DOI: 10.7498/aps.68.20181901) (abstract)
Effects of H segregation on shear-coupled motion of < 110 > grain boundaries in alpha-fe, JQ Li and C Lu and LQ Pei and C Zhang and R Wang and K Tieu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 44, 18616-18627 (2019). (DOI: 10.1016/j.ijhydene.2019.05.071) (abstract)
Automated Detection and Characterization of Surface Restructuring Events in Bimetallic Catalysts, JS Lim and N Molinari and K Duanmu and P Sautet and B Kozinsky, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 16332-16344 (2019). (DOI: 10.1021/acs.jpcc.9b04863) (abstract)
Simulations on "Powder" Samples for Better Agreement with Macroscopic Measurements, AM Thomas and Y Subramanian, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 16172-16178 (2019). (DOI: 10.1021/acs.jpcc.9b02599) (abstract)
Exploring the Potential of Defective UiO-66 as Reverse Osmosis Membranes for Desalination, Q Lyu and XP Deng and SQ Hu and LC Lin and WSW Ho, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 16118-16126 (2019). (DOI: 10.1021/acs.jpcc.9b01765) (abstract)
Critical Conditions of Adhesion and Separation of Functionalized Nanoparticles on Polymer Grafted Substrates, KP Santo and A Vishnyakov and Y Brun and AV Neimark, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 16091-16106 (2019). (DOI: 10.1021/acs.jpcc.9b01219) (abstract)
Effect of Carbonate Anions on Quaternary Ammonium-Hydroxide Interaction, S Srebnik and S Pusara and DR Dekel, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 15956-15962 (2019). (DOI: 10.1021/acs.jpcc.9b03131) (abstract)
Structure and Transport Properties of Lithium-Doped Aprotic and Protic Ionic Liquid Electrolytes: Insights from Molecular Dynamics Simulations, AT Nasrabadi and V Ganesan, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 5588-5600 (2019). (DOI: 10.1021/acs.jpcb.9b04477) (abstract)
twin nucleation at prismatic/basal boundary in hexagonal close-packed metals, N Zhou and G Zhang and TF Guo and X Guo and S Tang and XX Huang, PHILOSOPHICAL MAGAZINE, 99, 2584-2603 (2019). (DOI: 10.1080/14786435.2019.1637031) (abstract)
Study on molecular dynamics of the effect of defects on the friction properties of single crystal metals, ZT Chen and W Xiong and G Xu and YM Li and HP Mei and T Ding and SF Xiao, FERROELECTRICS, 546, 98-108 (2019). (DOI: 10.1080/00150193.2019.1592461) (abstract)
Unusual photorheological properties of TiO2 nanoparticle suspensions under UV light irradiation, JY Jin and X Wang and SW Hu and JF Geng and DW Jing, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 52, 275301 (2019). (DOI: 10.1088/1361-6463/ab1a91) (abstract)
Molecular dynamics simulations of AlN deposition on GaN substrate, LB Zhang and H Yan and K Sun and S Liu and ZY Gan, MOLECULAR PHYSICS, 117, 1758-1767 (2019). (DOI: 10.1080/00268976.2019.1587025) (abstract)
Optimal methodology for explicit solvation prediction of band edges of transition metal oxide photocatalysts, KW Park and AM Kolpak, COMMUNICATIONS CHEMISTRY, 2, 79 (2019). (DOI: 10.1038/s42004-019-0179-3) (abstract)
Fracture behavior of the carbon nanotube/carbon fiber/polymer multiscale composites under bending test - A stochastic finite element method, M Ahmadi and R Ansari and S Rouhi, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 26, 1169-1177 (2019). (DOI: 10.1080/15376494.2018.1432790) (abstract)
Local dynamics within the glass transition domain, F Godey and A Fleury and A Soldera, SCIENTIFIC REPORTS, 9, 9638 (2019). (DOI: 10.1038/s41598-019-45933-2) (abstract)
Ordering, flexibility and frustration in arrays of porphyrin nanorings, A Summerfield and M Baldoni and DV Kondratuk and HL Anderson and S Whitelam and JP Garrahan and E Besley and PH Beton, NATURE COMMUNICATIONS, 10, 2932 (2019). (DOI: 10.1038/s41467-019-11009-y) (abstract)
Transition of deformation mechanisms in nanotwinned single crystalline SiC, SZ Chavoshi and MA Tschopp and PS Branicio, PHILOSOPHICAL MAGAZINE, 99, 2636-2660 (2019). (DOI: 10.1080/14786435.2019.1637033) (abstract)
Molecular dynamics simulations of ion separation in nano-channel water flows using an electric field, F Sofos and TE Karakasidis and D Spetsiotis, MOLECULAR SIMULATION, 45, 1395-1402 (2019). (DOI: 10.1080/08927022.2019.1637520) (abstract)
Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: Lattice thermal conductivity as an application, A Mobaraki and C Sevik and H Yapicioglu and D Cakir and O Gulseren, PHYSICAL REVIEW B, 100, 035402 (2019). (DOI: 10.1103/PhysRevB.100.035402) (abstract)
Polymer Spreading on Unidirectionally Nanotextured Substrates Using Molecular Dynamics, BA Noble and B Raeymaekers, LANGMUIR, 35, 8784-8789 (2019). (DOI: 10.1021/acs.langmuir.9b01050) (abstract)
Effects of Moisture Contents on Shale Gas Recovery and CO2 Sequestration, J Zhou and ZH Jin and KH Luo, LANGMUIR, 35, 8716-8725 (2019). (DOI: 10.1021/acs.langmuir.9b00862) (abstract)
Interfacial Characteristics of Boron Nitride Nanosheet/Epoxy Resin Nanocomposites: A Molecular Dynamics Simulation, JC Li and JM Chen and MX Zhu and HG Song and HY Zhang, APPLIED SCIENCES-BASEL, 9, 2832 (2019). (DOI: 10.3390/app9142832) (abstract)
Molecular Dynamics Simulations of Atomic Diffusion during the Al-Cu Ultrasonic Welding Process, JW Yang and J Zhang and J Qiao, MATERIALS, 12, 2306 (2019). (DOI: 10.3390/ma12142306) (abstract)
The origin of self-excited oscillation of double-walled carbon nanotubes, H Zou and WG Jiang and L Chen and QH Qin and YW Lin, MATERIALS RESEARCH EXPRESS, 6, 075033 (2019). (DOI: 10.1088/2053-1591/ab157f) (abstract)
Carbon nanotube arrays as multilayer transverse flow carbon nanotube membrane for efficient desalination, EYM Ang and TY Ng and JJ Yeo and RM Lin and ZS Liu and KR Geethalakshmi, JOURNAL OF MEMBRANE SCIENCE, 581, 383-392 (2019). (DOI: 10.1016/j.memsci.2019.03.062) (abstract)
Dissipative particle dynamics simulations of centrifugal melt electrospinning, KL Li and YL Xu and Y Liu and MM Mohideen and HF He and S Ramakrishna, JOURNAL OF MATERIALS SCIENCE, 54, 9958-9968 (2019). (DOI: 10.1007/s10853-019-03603-8) (abstract)
Plane and plane-radial discrete breathers in fcc metals, OV Bachurina, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 055001 (2019). (DOI: 10.1088/1361-651X/ab17b7) (abstract)
Effects of temperature, strain rate and molecule length on the deformation of graphene/polyethylene composites: A molecular dynamics simulation, JY Li and JQ Zhao and PJ Ren and H Dong and B Meng and SQ Hu, CHEMICAL PHYSICS LETTERS, 726, 39-45 (2019). (DOI: 10.1016/j.cplett.2019.04.037) (abstract)
Thermal-driven flow inside graphene channels for water desalination, B Chen and HF Jiang and HD Liu and K Liu and X Liu and XJ Hu, 2D MATERIALS, 6, 035018 (2019). (DOI: 10.1088/2053-1583/ab15ac) (abstract)
Amorphous paracrystalline structures from native crystalline cellulose: A molecular dynamics protocol, JL Bregado and AR Secchi and FW Tavares and DD Rodrigues and R Gambetta, FLUID PHASE EQUILIBRIA, 491, 56-76 (2019). (DOI: 10.1016/j.fluid.2019.03.011) (abstract)
A molecular dynamics study of the solvation of carbon dioxide and other compounds in the ionic liquids emimB(CN)(4) and emim NTf2, AJ Silveira and S Pereda and FW Tavares and CRA Abreu, FLUID PHASE EQUILIBRIA, 491, 1-11 (2019). (DOI: 10.1016/j.fluid.2019.03.007) (abstract)
Role of stress triaxiality on ductile versus brittle fracture in pre- cracked FCC single crystals: an atomistic study, R Singh and DK Mahajan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 055007 (2019). (DOI: 10.1088/1361-651X/ab1cb1) (abstract)
Atomistic-object kinetic Monte Carlo simulations of irradiation damage in tungsten, DR Mason and AE Sand and SL Dudarev, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 055003 (2019). (DOI: 10.1088/1361-651X/ab1a1e) (abstract)
Many-body dissipative particle dynamics simulations of nanodroplet formation in 3D nano-inkjet printing, S Aphinyan and EYM Ang and JJ Yeo and TY Ng and RM Lin and ZS Liu and KR Geethalakshmi, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 055005 (2019). (DOI: 10.1088/1361-651X/ab1d43) (abstract)
Structure and phase transitions of two-dimensional core-softened colloidal dumbbells: a molecular dynamics study, ZY Yang and M Dutt and YC Chiew, MATERIALS RESEARCH EXPRESS, 6, 075076 (2019). (DOI: 10.1088/2053-1591/ab1881) (abstract)
Deformation behavior of Cu nanowire with axial stacking fault, J Veerababu and U Manzoor and G Sainath and S Goyal and R Sandhya, MATERIALS RESEARCH EXPRESS, 6, 075056 (2019). (DOI: 10.1088/2053-1591/ab17c1) (abstract)
A viscoelastic damage model for nanoparticle/epoxy nanocomposites at finite strain: A multiscale approach, B Arash and W Exner and R Rolfes, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 128, 162-180 (2019). (DOI: 10.1016/j.jmps.2019.04.004) (abstract)
Novel nonlinear coarse-grained potentials of carbon nanotubes, JC Ji and JH Zhao and WL Guo, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 128, 79-104 (2019). (DOI: 10.1016/j.jmps.2019.03.023) (abstract)
Historical review of computer simulation of radiation effects in materials, K Nordlund, JOURNAL OF NUCLEAR MATERIALS, 520, 273-295 (2019). (DOI: 10.1016/j.jnucmat.2019.04.028) (abstract)
Atomistic modeling of out-of-pile xenon diffusion by vacancy clusters in UO2, R Perriot and C Matthews and MWD Cooper and BP Uberuaga and CR Stanek and DA Andersson, JOURNAL OF NUCLEAR MATERIALS, 520, 96-109 (2019). (DOI: 10.1016/j.jnucmat.2019.03.050) (abstract)
An atomistic simulation study of nanoscale sintering: The role of grain boundary misorientation, JM Sestito and F Abdeljawad and TAL Harris and Y Wang and A Roach, COMPUTATIONAL MATERIALS SCIENCE, 165, 180-189 (2019). (DOI: 10.1016/j.commatsci.2019.04.015) (abstract)
Critical operating stress of persistent slip bands in Cu, M Dodaran and MM Khonsari and S Shao, COMPUTATIONAL MATERIALS SCIENCE, 165, 114-120 (2019). (DOI: 10.1016/j.commatsci.2019.04.036) (abstract)
Thermal conductivity of single-layer MoS2(1-x)Se2x alloys from molecular dynamics simulations with a machine-learning-based interatomic potential, XK Gu and CY Zhao, COMPUTATIONAL MATERIALS SCIENCE, 165, 74-81 (2019). (DOI: 10.1016/j.commatsci.2019.04.025) (abstract)
Influence of hydrogen environment on dislocation nucleation and fracture response of < 1 1 0 > grain boundaries in nickel, JQ Li and C Lu and LQ Pei and C Zhang and R Wang and K Tieu, COMPUTATIONAL MATERIALS SCIENCE, 165, 40-50 (2019). (DOI: 10.1016/j.commatsci.2019.04.027) (abstract)
Role of multigrain structure on friction of graphene layers, HY Li and WK Kim, COMPUTATIONAL MATERIALS SCIENCE, 165, 23-33 (2019). (DOI: 10.1016/j.commatsci.2019.04.024) (abstract)
Highly efficient thermal rectification in carbon/boron nitride heteronanotubes, XK Chen and ZX Xie and Y Zhang and YX Deng and TH Zou and J Liu and KQ Chen, CARBON, 148, 532-539 (2019). (DOI: 10.1016/j.carbon.2019.03.073) (abstract)
Molecular insights into the initial formation of pyrolytic carbon upon carbon fiber surface, MW Chen and YB Zhu and J Xia and HA Wu, CARBON, 148, 307-316 (2019). (DOI: 10.1016/j.carbon.2019.04.003) (abstract)
The roles of metal-organic frameworks in modulating water permeability of graphene oxide-based carbon membranes, X Sui and HR Ding and ZW Yuan and CF Leong and KL Goh and W Li and N Yang and DM D'Alessandro and Y Chen, CARBON, 148, 277-289 (2019). (DOI: 10.1016/j.carbon.2019.03.049) (abstract)
Micro-mechanism and influencing factors of graphene foam elasticity, C Wang and C Zhang and SH Chen, CARBON, 148, 267-276 (2019). (DOI: 10.1016/j.carbon.2019.03.084) (abstract)
The importance of van der Waals interactions to thermal transport in Graphene-C60 heterostructures, H Ma and H Babaei and ZT Tian, CARBON, 148, 196-203 (2019). (DOI: 10.1016/j.carbon.2019.03.076) (abstract)
Accelerated discoveries of mechanical properties of graphene using machine learning and high-throughput computation, ZS Zhang and Y Hong and B Hou and ZT Zhang and M Negahban and JC Zhang, CARBON, 148, 115-123 (2019). (DOI: 10.1016/j.carbon.2019.03.046) (abstract)
Waveshape distortion of high frequency acoustic waves in gas media, HA Bennett and BS Cazzolato and DM Huang and AC Zander, ULTRASONICS, 96, 149-159 (2019). (DOI: 10.1016/j.ultras.2019.02.001) (abstract)
The effect of hydrostatic pressure on the shear deformation of Cu symmetric tilt interfaces, S Tiwari and GJ Tucker and DL McDowell, INTERNATIONAL JOURNAL OF PLASTICITY, 118, 87-104 (2019). (DOI: 10.1016/j.ijplas.2019.02.001) (abstract)
Superior thermal conductivity of poly (ethylene oxide) for solid-state electrolytes: A molecular dynamics study, H Meng and XX Yu and H Feng and ZG Xue and N Yang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 137, 1241-1246 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.04.021) (abstract)
The effect mechanism of functionalization on thermal conductivity of boron nitride nanosheets/paraffin composites, XY Ma and SY Wu and ZM Yi and DQ Peng and JP Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 137, 790-798 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.03.168) (abstract)
How interlayer twist angles affect in-plane and cross-plane thermal conduction of multilayer graphene: A non-equilibrium molecular dynamics study, XH Nie and L Zhao and S Deng and Y Zhang and ZY Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 137, 161-173 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.03.130) (abstract)
Mechanism of unfolding and relative stabilities of G-quadruplex and I-motif noncanonical DNA structures analyzed in biased molecular dynamics simulations, T Panczyk and P Wojton and P Wolski, BIOPHYSICAL CHEMISTRY, 250 (2019). (DOI: 10.1016/j.bpc.2019.106173) (abstract)
Smoothed particle hydrodynamics study of friction of the coarse-grained alpha-Al2O3/alpha-Al2O3 and alpha-Fe2O3/alpha-Fe2O3 contacts in behavior of the spring, LV Sang and A Yano and A Isohashi and N Sugimura and H Washizu, TRIBOLOGY INTERNATIONAL, 135, 296-304 (2019). (DOI: 10.1016/j.triboint.2019.03.015) (abstract)
Separation of water-oil mixture on poly methyl methacrylate surface using TiO2 nanoparticles via molecular dynamics simulation, H Zahedi and M Foroutan, ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 25, 1019-1031 (2019). (DOI: 10.1007/s10450-019-00119-0) (abstract)
Understanding the release of helium atoms from nanochannel tungsten: a molecular dynamics simulation, G Wei and F Ren and JZ Fang and WY Hu and F Gao and WJ Qin and T Cheng and YQ Wang and CZ Jiang and HQ Deng, NUCLEAR FUSION, 59, 076020 (2019). (DOI: 10.1088/1741-4326/ab14c7) (abstract)
Composition effects on mechanical properties of pristine sodium borosilicate glass, Y Zhao and XY Zhang and W Yuan and FF Liu and ML Sun and HB Peng and TS Wang, INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE, 10, 363-370 (2019). (DOI: 10.1111/ijag.13043) (abstract)
pointerchain: Tracing pointers to their roots - A case study in molecular dynamics simulations, M Ghane and S Chandrasekaran and MS Cheung, PARALLEL COMPUTING, 85, 190-203 (2019). (DOI: 10.1016/j.parco.2019.04.007) (abstract)
Using node and socket information to implement MPI Cartesian topologies, WD Gropp, PARALLEL COMPUTING, 85, 98-108 (2019). (DOI: 10.1016/j.parco.2019.01.001) (abstract)
Diffusion Mode Transition between Gaussian and Non-Gaussian of Nanoparticles in Polymer Solutions, Y Ye and H Qin and M Tian and JG Mi, CHINESE JOURNAL OF POLYMER SCIENCE, 37, 719-728 (2019). (DOI: 10.1007/s10118-019-2237-9) (abstract)
Understanding structure of small TiO2 nanoparticles and adsorption mechanisms of PbS quantum dots for solid-state applications: a combined theoretical and experimental study, TG Diaz-Rodriguez and M Pacio and R Agustin-Serrano and H Juarez-Santiesteban and J Muniz, THEORETICAL CHEMISTRY ACCOUNTS, 138, 92 (2019). (DOI: 10.1007/s00214-019-2480-8) (abstract)
Calculation of threshold displacement energies in UO2, B Dacus and B Beeler and D Schwen, JOURNAL OF NUCLEAR MATERIALS, 520, 152-164 (2019). (DOI: 10.1016/j.jnucmat.2019.04.002) (abstract)
A deep insight into the polystyrene chain in cyclohexane at theta temperature: molecular dynamics simulation and quantum chemical calculations, S Rasouli and MR Moghbeli and SJ Nikkhah, JOURNAL OF MOLECULAR MODELING, 25, 195 (2019). (DOI: 10.1007/s00894-019-4078-4) (abstract)
On the transferability of interaction potentials for condensed phases of silicon, JV Michelin and LGV Goncalves and JP Rino, JOURNAL OF MOLECULAR LIQUIDS, 285, 488-499 (2019). (DOI: 10.1016/j.molliq.2019.04.076) (abstract)
Molecular Dynamics Simulation of the Nanofluidic Energy Absorption System Under Mid-speed Loading, SH Ganjiani and AH Nezhad, IRANIAN JOURNAL OF SCIENCE AND TECHNOLOGY-TRANSACTIONS OF MECHANICAL ENGINEERING, 43, 1005-1011 (2019). (DOI: 10.1007/s40997-018-0210-9) (abstract)
Molecular dynamics study of the mechanical properties of polydisperse pressure-sensitive adhesives, DL Barreiro and K Jin and FJ Martin- Martinez and Z Qin and M Hamm and CW Paul and MJ Buehler, INTERNATIONAL JOURNAL OF ADHESION AND ADHESIVES, 92, 58-64 (2019). (DOI: 10.1016/j.ijadhadh.2019.04.006) (abstract)
Understanding specimen- and grain-size effects on nanoscale plastic deformation mechanisms and mechanical properties of polycrystalline yttria-stabilized tetragonal zirconia nanopillars, N Zhang and MA Zaeem, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 76, 80-90 (2019). (DOI: 10.1016/j.euromechsol.2019.03.015) (abstract)
Anisotropic nanoscale and sub-nanoscale friction behaviors between phosphorene and silicon tip, HG Lee and HM Yoon and JS Lee, APPLIED SURFACE SCIENCE, 481, 1573-1584 (2019). (DOI: 10.1016/j.apsusc.2019.01.204) (abstract)
Effects of stripy surfaces with intervals on the coalescence dynamics of nanodroplets: Insights from molecular dynamics simulations, T Li and YJ Xia and LS Zhang and XF Zhang and CR Fu and YY Jiang and H Li, APPLIED SURFACE SCIENCE, 481, 951-959 (2019). (DOI: 10.1016/j.apsusc.2019.03.120) (abstract)
The effects of annealing conditions on the wear of PDA/PTFE coatings, Y Jiang and D Choudhury and M Brownell and A Nair and JA Goss and M Zou, APPLIED SURFACE SCIENCE, 481, 723-735 (2019). (DOI: 10.1016/j.apsusc.2019.03.076) (abstract)
2D-3D transformation of palladium and gold nanoparticles on functionalized Mo2C by multiscale simulation, CX Zhao and CL Qiu and SW Deng and X Sun and YJ Gao and YY Cao and H Zhuo and GL Zhuang and X Zhong and ZZ Wei and ZH Yao and JG Wang, APPLIED SURFACE SCIENCE, 481, 554-563 (2019). (DOI: 10.1016/j.apsusc.2019.03.145) (abstract)
Interaction between nano-voids and migrating grain boundary by molecular dynamics simulation, L Zhang and Y Shibuta and C Lu and XX Huang, ACTA MATERIALIA, 173, 206-224 (2019). (DOI: 10.1016/j.actamat.2019.05.020) (abstract)
Frenkel defect recombination in Ni and Ni-containing concentrated solid-solution alloys, SJ Zhao and Y Osetsky and AV Barashev and YW Zhang, ACTA MATERIALIA, 173, 184-194 (2019). (DOI: 10.1016/j.actamat.2019.04.060) (abstract)
Near-ideal compressive strength of nanoporous silver composed of nanowires, P Peng and H Sun and AP Gerlich and W Guo and Y Zhu and L Liu and GS Zou and CV Singh and N Zhou, ACTA MATERIALIA, 173, 163-173 (2019). (DOI: 10.1016/j.actamat.2019.05.011) (abstract)
Boron anomaly in the thermal conductivity of lithium borate glasses, SS Sorensen and H Johra and JC Mauro and M Bauchy and MM Smedskjaer, PHYSICAL REVIEW MATERIALS, 3, 075601 (2019). (DOI: 10.1103/PhysRevMaterials.3.075601) (abstract)
Evolution of pore ensemble in solid and molten aluminum under dynamic tensile fracture: Molecular dynamics simulations and mechanical models, AE Mayer and PN Mayer, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 157, 816-832 (2019). (DOI: 10.1016/j.ijmecsci.2019.05.023) (abstract)
A study of ultraprecision mechanical polishing of single-crystal silicon with laser nano-structured diamond abrasive by molecular dynamics simulation, HF Dai and F Zhang and JB Chen, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 157, 254-266 (2019). (DOI: 10.1016/j.ijmecsci.2019.04.027) (abstract)
Cascade overlap with vacancy-type defects in Fe, F Granberg and J Byggmastar and K Nordlund, EUROPEAN PHYSICAL JOURNAL B, 92, 146 (2019). (DOI: 10.1140/epjb/e2019-100240-3) (abstract)
Dynamic Probing of Structural Evolution of Single Crystal Fe during Rolling Process Using Atomistic Simulation, KV Reddy and S Pal, STEEL RESEARCH INTERNATIONAL, 90, 1800636 (2019). (DOI: 10.1002/srin.201800636) (abstract)
Static and dynamic response of graphene nanocomposite plates with flexoelectric effect, KB Shingare and SI Kundalwal, MECHANICS OF MATERIALS, 134, 69-84 (2019). (DOI: 10.1016/j.mechmat.2019.04.006) (abstract)
Density Functional Theory: An Essential Partner in the Integrated Computational Materials Engineering Approach to Corrosion, HB Ke and CD Taylor, CORROSION, 75, 708-726 (2019). (DOI: 10.5006/3050) (abstract)
Theoretical studies of capsular complexes of C-2V-symmetrical resorcin4 arene tetraesters with tetramethylammonium cation, G Dolgonos and A Tsukanov and SG Psakhie and O Lukin and O Gurbych and A Shivanyuk, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1159, 12-17 (2019). (DOI: 10.1016/j.comptc.2019.05.006) (abstract)
Atomistic simulation of diffusion bonding of dissimilar materials undergoing ultrasonic welding, A Samanta and SP Xiao and NG Shen and JJ Li and HT Ding, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 103, 879-890 (2019). (DOI: 10.1007/s00170-019-03582-9) (abstract)
Thermal stability of aluminum oxide nanoparticles: role of oxygen concentration, M Ramirez and RI Gonzalez and SE Baltazar and J Rojas- Nunez and S Allende and JA Valdivia and J Rogan and M Kiwi and FJ Valencia, INORGANIC CHEMISTRY FRONTIERS, 6, 1701-1706 (2019). (DOI: 10.1039/c8qi01398e) (abstract)
Thermal orientation and thermophoresis of anisotropic colloids: The role of the internal composition, OR Gittus and JD Olarte-Plata and F Bresme, EUROPEAN PHYSICAL JOURNAL E, 42, 90 (2019). (DOI: 10.1140/epje/i2019-11852-5) (abstract)
Molecular Insights into the Regulatable Interfacial Property and Flow Behavior of Confined Ionic Liquids in Graphene Nanochannels, YL Wang and CL Wang and YQ Zhang and F Huo and HY He and SJ Zhang, SMALL, 15, 1804508 (2019). (DOI: 10.1002/smll.201804508) (abstract)
Stress-Insensitive Resonant Graphene Mass Sensing via Frequency Ratio, X Xiao and SC Fan and C Li and WW Xing, SENSORS, 19, 3027 (2019). (DOI: 10.3390/s19133027) (abstract)
Channel Modeling for Diffusive Molecular Communication-A Tutorial Review, V Jamali and A Ahmadzadeh and W Wicke and A Noel and R Schober, PROCEEDINGS OF THE IEEE, 107, 1256-1301 (2019). (DOI: 10.1109/JPROC.2019.2919455) (abstract)
Optimization of Electrical Properties of MoS2 Field-Effect Transistors by Dipole Layer Coulombic Interaction With Trap States, XC Chuai and GH Yang and W Wei and JW Wang and XW Shi and CY Lu and Y Zhao and Y Su and QT Wu and D Geng and ND Lu and L Li and M Liu, PHYSICA STATUS SOLIDI- RAPID RESEARCH LETTERS, 13, 1900007 (2019). (DOI: 10.1002/pssr.201900007) (abstract)
The role of atomistic simulations in probing hydrogen effects on plasticity and embrittlement in metals, A Tehranchi and WA Curtin, ENGINEERING FRACTURE MECHANICS, 216, 106502 (2019). (DOI: 10.1016/j.engfracmech.2019.106502) (abstract)
Glass Hardness Modification by Means of Ion Implantation: Electronic Doping versus Surface Composition Effect, J Ide and D Cornil and A Jacques and B Navet and P Boulanger and L Ventelon and R Lazzaroni and D Beljonne and J Cornil, ADVANCED THEORY AND SIMULATIONS, 2, 1900039 (2019). (DOI: 10.1002/adts.201900039) (abstract)
Role of inter-tube corrugation in the dynamic sliding friction of concentric carbon nanotubes: Implications for nanomechanical oscillator devices, H Xu and T Dumitrica, EXTREME MECHANICS LETTERS, 30, 100508 (2019). (DOI: 10.1016/j.eml.2019.100508) (abstract)
Mechanical peeling of van der Waals heterostructures: Theory and simulations, K Lin and YP Zhao, EXTREME MECHANICS LETTERS, 30, 100501 (2019). (DOI: 10.1016/j.eml.2019.100501) (abstract)
Modulation of Molecular Spatial Distribution and Chemisorption with Perforated Nanosheets for Ethanol Electro-oxidation, WB Wang and YB Zhu and QL Wen and YT Wang and J Xia and CC Li and MW Chen and YW Liu and HQ Li and HA Wu and TY Zhai, ADVANCED MATERIALS, 31, 1900528 (2019). (DOI: 10.1002/adma.201900528) (abstract)
Effective mean free path and viscosity of confined gases, JF Xie and MK Borg and L Gibelli and O Henrich and DA Lockerby and JM Reese, PHYSICS OF FLUIDS, 31, 072002 (2019). (DOI: 10.1063/1.5108627) (abstract)
A Review on Brittle Fracture Nanomechanics by All-Atom Simulations, SP Patil and Y Heider, NANOMATERIALS, 9, 1050 (2019). (DOI: 10.3390/nano9071050) (abstract)
Nanocrystalline graphene at high temperatures: insight into nanoscale processes, CNS Kumar and M Konrad and VSK Chakravadhanula and S Dehm and D Wang and W Wenzel and R Krupke and C Kubel, NANOSCALE ADVANCES, 1, 2485-2494 (2019). (DOI: 10.1039/c9na00055k) (abstract)
Molecular Dynamics Simulation on Mechanical and Piezoelectric Properties of Boron Nitride Honeycomb Structures, L Xie and TH Wang and CW He and ZH Sun and Q Peng, NANOMATERIALS, 9, 1044 (2019). (DOI: 10.3390/nano9071044) (abstract)
A New Model to Predict Optimum Conditions for Growth of 2D Materials on a Substrate, YP Liu and BY Ning and LC Gong and TC Weng and XJ Ning, NANOMATERIALS, 9, 978 (2019). (DOI: 10.3390/nano9070978) (abstract)
Steric Interference in Bilayer Graphene with Point Dislocations, F Arca and JP Mendez and M Ortiz and P Ariza, NANOMATERIALS, 9, 1012 (2019). (DOI: 10.3390/nano9071012) (abstract)
Surface, Interface, and Temperature Effects on the Phase Separation and Nanoparticle Self Assembly of Bi-Metallic Ni0.5Ag0.5: A Molecular Dynamics Study, RH Allaire and A Dhakane and R Emery and P Ganesh and PD Rack and L Kondic and L Cummings and M Fuentes-Cabrera, NANOMATERIALS, 9, 1040 (2019). (DOI: 10.3390/nano9071040) (abstract)
Shear Rheology of Unentangled and Marginally Entangled Ring Polymer Melts from Large-Scale Nonequilibrium Molecular Dynamics Simulations, AJ Tsamopoulos and AF Katsarou and DG Tsalikis and VG Mavrantzas, POLYMERS, 11, 1194 (2019). (DOI: 10.3390/polym11071194) (abstract)
Effect of Stone-Wales Defect on Mechanical Properties of Gr/epoxy Nanocomposites, MY Li and P Chen and B Zheng and TZX Deng and Y Zhang and YG Liao and HM Zhou, POLYMERS, 11, 1116 (2019). (DOI: 10.3390/polym11071116) (abstract)
Molecular Modeling of the Thermal Accommodation of Argon Atoms on Clusters of Iron Atoms, DY Lenev and GE Norman, HIGH TEMPERATURE, 57, 490-497 (2019). (DOI: 10.1134/S0018151X19040151) (abstract)
Effects of Twist Angles on Mechanical Properties of Cu Nanowires Under Tensile Loading, WW Pang and SY Yu and S Hussain and XY Yang and YZ Zhao, SCIENCE OF ADVANCED MATERIALS, 11, 954-960 (2019). (DOI: 10.1166/sam.2019.3509) (abstract)
The Effect of Ion Irradiation Induced Defects on Mechanical Properties of Graphene/Copper Layered Nanocomposites, WJ Yao and L Fan, METALS, 9, 733 (2019). (DOI: 10.3390/met9070733) (abstract)
Simulating the mechanics of sea ice using the discrete element method, SP Bateman and MD Orzech and J Calantoni, MECHANICS RESEARCH COMMUNICATIONS, 99, 73-78 (2019). (DOI: 10.1016/j.mechrescom.2019.06.009) (abstract)
Mechanical Properties of Two-Dimensional sp(2)-Carbon Nanomaterials, RI Babicheva and SV Dmitriev and EA Korznikova and K Zhou, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 129, 66-71 (2019). (DOI: 10.1134/S1063776119070021) (abstract)
Atomistic Simulation of the Fission-Fragment-Induced Formation of Defects in a Uranium-Molybdenum Alloy, LN Kolotova and SV Starikov and VD Ozrin, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 129, 59-65 (2019). (DOI: 10.1134/S1063776119060128) (abstract)
Viscous heating and temperature profiles of liquid water flows in copper nanochannel, QV Dinh and TQ Vo and B Kim, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 33, 3257-3263 (2019). (DOI: 10.1007/s12206-019-0621-6) (abstract)
Deep multiphysics: Coupling discrete multiphysics with machine learning to attain self-learning in-silico models replicating human physiology, A Alexiadis, ARTIFICIAL INTELLIGENCE IN MEDICINE, 98, 27-34 (2019). (DOI: 10.1016/j.artmed.2019.06.005) (abstract)
Influence of structure on the linear response rheology of colloidal gels, LC Johnson and RN Zia and E Moghimi and G Petekidis, JOURNAL OF RHEOLOGY, 63, 583-608 (2019). (DOI: 10.1122/1.5082796) (abstract)
azTotMD: Software for non-constant force field molecular dynamics, AA Raskovalov, SOFTWAREX, 10, 100233 (2019). (DOI: 10.1016/j.softx.2019.04.005) (abstract)
Effect of oxidation on crack propagation of Si nanofilm: A ReaxFF molecular dynamics simulation study, Y Sun and Z Zhai and SH Tian and XF Chen, APPLIED SURFACE SCIENCE, 480, 1100-1108 (2019). (DOI: 10.1016/j.apsusc.2019.03.010) (abstract)
Grain size and temperature effects on the indentation induced plastic deformations of nano polycrystalline diamond, GC He and C Xu and CM Liu and HP Liu and HK Wang, APPLIED SURFACE SCIENCE, 480, 349-360 (2019). (DOI: 10.1016/j.apsusc.2019.02.229) (abstract)
Molecular dynamics simulation of aggregation of monocrystal and polycrystal copper nanoparticles, LX Zhang and G Hong and SY Cai, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 33, 1950168 (2019). (DOI: 10.1142/S0217979219501686) (abstract)
Misfit strain-induced energy dissipation for graphene/MoS2 heterostructure nanomechanical resonators, JD He and JW Jiang, NANOTECHNOLOGY, 30, 265701 (2019). (DOI: 10.1088/1361-6528/ab0f86) (abstract)
Structures and dynamic properties of the LiPF6 electrolytic solution under electric fields - a theoretical study, M Liu and PJ Chimtali and XB Huang and RB Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 13186-13193 (2019). (DOI: 10.1039/c9cp00561g) (abstract)
Structure and dynamics of gold nanoparticles decorated with chitosan- gentamicin conjugates: ReaxFF molecular dynamics simulations to disclose drug delivery, S Monti and J Jose and A Sahajan and N Kalarikkal and S Thomas, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 13099-13108 (2019). (DOI: 10.1039/c9cp02357g) (abstract)
Thermal conductivity of two-dimensional BC3: a comparative study with two-dimensional C3N, JR Song and ZH Xu and XD He and YJ Bai and LL Miao and CC Cai and RG Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 12977-12985 (2019). (DOI: 10.1039/c9cp01943j) (abstract)
Stabilization of 2D graphene, functionalized graphene, and Ti2CO2 (MXene) in super-critical CO2: a molecular dynamics study, R Khaledialidusti and E Mahdavi and A Barnoush, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 12968-12976 (2019). (DOI: 10.1039/c9cp02244a) (abstract)
Height-driven structure and thermodynamic properties of confined ionic liquids inside carbon nanochannels from molecular dynamics study, CL Wang and YL Wang and YM Lu and HY He and F Huo and K Dong and N Wei and SJ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 12767-12776 (2019). (DOI: 10.1039/c9cp00732f) (abstract)
Disorder limits the coherent phonon transport in two-dimensional phononic crystal structures, SQ Hu and ZW Zhang and PF Jiang and WJ Ren and CQ Yu and J Shiomi and J Chen, NANOSCALE, 11, 11839-11846 (2019). (DOI: 10.1039/c9nr02548k) (abstract)
Synthesis of functionalized nitrogen-containing polycyclic aromatic hydrocarbons and other prebiotic compounds in impacting glycine solutions, MP Kroonblawd and RK Lindsey and N Goldman, CHEMICAL SCIENCE, 10, 6091-6098 (2019). (DOI: 10.1039/c9sc00155g) (abstract)
Theory and Numerical Simulation of Heat Transport in Multicomponent Systems, R Bertossa and F Grasselli and L Ercole and S Baroni, PHYSICAL REVIEW LETTERS, 122, 255901 (2019). (DOI: 10.1103/PhysRevLett.122.255901) (abstract)
Coarse-graining of many-body path integrals: Theory and numerical approximations, WH Ryu and YN Han and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 150, 244103 (2019). (DOI: 10.1063/1.5097141) (abstract)
Calculation of phase diagrams in the multithermal-multibaric ensemble, PM Piaggi and M Parrinello, JOURNAL OF CHEMICAL PHYSICS, 150, 244119 (2019). (DOI: 10.1063/1.5102104) (abstract)
Parallel replica dynamics simulations of reactions in shock compressed liquid benzene, E Martinez and R Perriot and EM Kober and P Bowlan and M Powell and S McGrane and MJ Cawkwell, JOURNAL OF CHEMICAL PHYSICS, 150, 244108 (2019). (DOI: 10.1063/1.5092209) (abstract)
A versatile simulation method for studying phase behavior and dynamics in colloidal rod and rod-polymer suspensions, YW Liu and A Widmer- Cooper, JOURNAL OF CHEMICAL PHYSICS, 150, 244508 (2019). (DOI: 10.1063/1.5096193) (abstract)
A coarse-grain model for entangled polyethylene melts and polyethylene crystallization, KW Hall and TW Sirk and ML Klein and W Shinoda, JOURNAL OF CHEMICAL PHYSICS, 150, 244901 (2019). (DOI: 10.1063/1.5092229) (abstract)
Strain-modulated early stage oxidation of Fe films, YH Wu and WS Yu and SP Shen, JOURNAL OF APPLIED PHYSICS, 125, 245305 (2019). (DOI: 10.1063/1.5094966) (abstract)
Observing crystal nucleation in four dimensions using atomic electron tomography, JH Zhou and YS Yang and Y Yang and DS Kim and A Yuan and XZ Tian and C Ophus and F Sun and AK Schmid and M Nathanson and H Heinz and Q An and H Zeng and P Ercius and JW Miao, NATURE, 570, 500-+ (2019). (DOI: 10.1038/s41586-019-1317-x) (abstract)
General Atomic Neighborhood Fingerprint for Machine Learning Based Methods, R Batra and HD Tran and C Kim and J Chapman and LH Chen and A Chandrasekaran and R Ramprasad, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 15859-15866 (2019). (DOI: 10.1021/acs.jpcc.9b03925) (abstract)
Investigation of Gravity-Driven Infiltration Instabilities in Smooth and Rough Fractures Using a Pairwise-Force Smoothed Particle Hydrodynamics Model, E Shigorina and AM Tartakovsky and J Kordilla, VADOSE ZONE JOURNAL, 18, 180159 (2019). (DOI: 10.2136/vzj2018.08.0159) (abstract)
Mechanochemistry of Stable Diamane and Atomically Thin Diamond Films Synthesis from Bi- and Multilayer Graphene: A Computational Study, S Paul and K Momeni, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 15751-15760 (2019). (DOI: 10.1021/acs.jpcc.9b02149) (abstract)
Structure, Dynamics, and Thermodynamics of Intruded Electrolytes in ZIF-8, G Fraux and A Boutin and AH Fuchs and FX Coudert, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 15589-15598 (2019). (DOI: 10.1021/acs.jpcc.9b02718) (abstract)
Distinct Understanding of Constant-Volume/Variable-Pressure Experimental Method on CO2 Capture Using Graphtriyne Membrane through an Atomistic Approach, A Khorsandi-Langol and SM Hashemianzadeh, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 15523-15533 (2019). (DOI: 10.1021/acs.jpcc.9b01988) (abstract)
X-ray Scattering and Coarse-Grained Simulations for Clustering and Interactions of Monoclonal Antibodies at High Concentrations, BJ Dear and JA Bollinger and A Chowdhury and JJ Hung and LR Wilks and CA Karouta and K Ramachandran and TY Shay and MP Nieto and A Sharma and JK Cheung and D Nykypanchuk and D Godfrin and KP Johnston and TM Truskett, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 5274-5290 (2019). (DOI: 10.1021/acs.jpcb.9b04478) (abstract)
An efficient graphyne membrane for water desalination, M Mehrdad and A Moosavi, POLYMER, 175, 310-319 (2019). (DOI: 10.1016/j.polymer.2019.05.054) (abstract)
Ordered aggregation structures of semiflexible ring polymers in ring- linear blends, XL Zhou and K Li and FC Guo and LX Zhang, POLYMER, 175, 129-136 (2019). (DOI: 10.1016/j.polymer.2019.05.005) (abstract)
Tracking the origins of size dependency in the mechanical properties of polymeric nanofibers at the atomistic scale, KY Peng and A Nain and R Mirzaeifar, POLYMER, 175, 118-128 (2019). (DOI: 10.1016/j.polymer.2019.05.014) (abstract)
Universal molecular-kinetic scaling relation for slip of a simple fluid at a solid boundary, GJ Wang and NG Hadjiconstantinou, PHYSICAL REVIEW FLUIDS, 4, 064201 (2019). (DOI: 10.1103/PhysRevFluids.4.064201) (abstract)
Bergman-type medium range order in amorphous Zr77Rh23 alloy studied by ab initio molecular dynamics simulations, YR Guo and C Qiao and JJ Wang and H Shen and SY Wang and YX Zheng and RJ Zhang and LY Chen and WS Su and CZ Wang and KM Ho, JOURNAL OF ALLOYS AND COMPOUNDS, 790, 675-682 (2019). (DOI: 10.1016/j.jallcom.2019.03.197) (abstract)
Scaling Exponent and Effective Interactions in Linear and Cyclic Polymer Solutions: Theory, Simulations, and Experiments, TE Gartner and FM Haque and AM Gomi and SM Grayson and MJA Hore and A Jayaraman, MACROMOLECULES, 52, 4579-4589 (2019). (DOI: 10.1021/acs.macromol.9b00600) (abstract)
Stability of Surface Nanobubbles without Contact Line Pinning, ZJ Guo and X Wang and XR Zhang, LANGMUIR, 35, 8482-8489 (2019). (DOI: 10.1021/acs.langmuir.9b00772) (abstract)
Electrochemical Stability Window of Polymeric Electrolytes, LH Chen and S Venkatram and C Kim and R Batra and A Chandrasekaran and R Ramprasad, CHEMISTRY OF MATERIALS, 31, 4598-4604 (2019). (DOI: 10.1021/acs.chemmater.9b01553) (abstract)
Local accumulation of diacylglycerol alters membrane properties nonlinearly due to its transbilayer activity, P Campomanes and V Zoni and S Vanni, COMMUNICATIONS CHEMISTRY, 2, 72 (2019). (DOI: 10.1038/s42004-019-0175-7) (abstract)
Chromosome dynamics near the sol-gel phase transition dictate the timing of remote genomic interactions, N Khanna and YJ Zhang and JS Lucas and OK Dudko and C Murre, NATURE COMMUNICATIONS, 10, 2771 (2019). (DOI: 10.1038/s41467-019-10628-9) (abstract)
Excess pressure and electric fields in nonideal plasma hydrodynamics, A Diaw and MS Murillo, PHYSICAL REVIEW E, 99, 063207 (2019). (DOI: 10.1103/PhysRevE.99.063207) (abstract)
Aging phenomena during phase separation in fluids: decay of autocorrelation for vapor-liquid transitions, S Roy and A Bera and S Majumder and SK Das, SOFT MATTER, 15, 4743-4750 (2019). (DOI: 10.1039/c9sm00366e) (abstract)
Coarse-grained molecular dynamics simulations of alpha-1,3-glucan, DJ Beltran-Villegas and D Intriago and KHC Kim and N Behabtu and JD Londono and A Jayaraman, SOFT MATTER, 15, 4669-4681 (2019). (DOI: 10.1039/c9sm00580c) (abstract)
Importance of zero-point energy for crystalline ice phases: A comparison of force fields and density functional theory, S Rasti and J Meyer, JOURNAL OF CHEMICAL PHYSICS, 150, 234504 (2019). (DOI: 10.1063/1.5097021) (abstract)
The purported square ice in bilayer graphene is a nanoscale, monolayer object, TA Pascal and CP Schwartz and KV Lawler and D Prendergast, JOURNAL OF CHEMICAL PHYSICS, 150, 231101 (2019). (DOI: 10.1063/1.5109468) (abstract)
Dual approach for effective potentials that accurately model structure and energetics, KM Lebold and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 150, 234107 (2019). (DOI: 10.1063/1.5094330) (abstract)
Static and dynamic correlation lengths in supercooled polymers, C Balbuena and MM Gianetti and ER Soule, JOURNAL OF CHEMICAL PHYSICS, 150, 234508 (2019). (DOI: 10.1063/1.5091682) (abstract)
Thermal transport in C3N nanotube: a comparative study with carbon nanotube, X Cheng and XY Wang, NANOTECHNOLOGY, 30, 255401 (2019). (DOI: 10.1088/1361-6528/ab077a) (abstract)
Face-centered-cubic to body-centered-cubic phase transformation of Cu nanoplate under 100 tensile loading, JY Yu and HX Xie and FX Yin and T Yu, PHILOSOPHICAL MAGAZINE, 99, 2517-2530 (2019). (DOI: 10.1080/14786435.2019.1629703) (abstract)
High bond difference parameter-induced low thermal transmission in carbon allotropes with sp(2) and sp(3) hybridization, ZH Feng and HC Dong and SH Ju and B Wen and YW Zhang and R Melnik, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 12611-12619 (2019). (DOI: 10.1039/c9cp01029g) (abstract)
Atomic-level crystallization in selective laser melting fabricated Zr- based metallic glasses, Y Zhang and HS Liu and JY Mo and MZ Wang and Z Chen and YZ He and WM Yang and CG Tang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 12406-12413 (2019). (DOI: 10.1039/c9cp02181g) (abstract)
Critical fracture properties of puckered and buckled arsenenes by molecular dynamics simulations, B Yang and MD Li and JY Wang and JC Zhang and DM Liao and YN Yue, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 12372-12379 (2019). (DOI: 10.1039/c9cp01605h) (abstract)
Computational investigation of a promising Si-Cu anode material, AY Galashev and KA Ivanichkina, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 12310-12320 (2019). (DOI: 10.1039/c9cp01571j) (abstract)
Thermal transport in monocrystalline and polycrystalline lithium cobalt oxide, JL He and L Zhang and L Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 12192-12200 (2019). (DOI: 10.1039/c9cp01585j) (abstract)
Energy Relaxation and Thermal Diffusion in Infrared Pump-Probe Spectroscopy of Hydrogen-Bonded Liquids, R Dettori and M Ceriotti and J Hunger and L Colombo and D Donadio, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 3447-3452 (2019). (DOI: 10.1021/acs.jpclett.9b01272) (abstract)
Selective Conduction of Organic Molecules via Free-Standing Graphene, Z Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 15166-15170 (2019). (DOI: 10.1021/acs.jpcc.9b04131) (abstract)
Reactive Molecular Dynamics Simulations of the Atomic Oxygen Impact on Epoxies with Different Chemistries, C Ashraf and A Vashisth and CE Bakis and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 15145-15156 (2019). (DOI: 10.1021/acs.jpcc.9b03739) (abstract)
Role of Dissolved Oxygen in Iron Oxidation in Supercritical Water: Insights from Reactive Dynamics Simulations, LQ Ai and YS Zhou and M Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 15009-15016 (2019). (DOI: 10.1021/acs.jpcc.9b01936) (abstract)
Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces, B Reischl and P Raiteri and JD Gale and AL Rohl, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 14985-14992 (2019). (DOI: 10.1021/acs.jpcc.9b00939) (abstract)
A multiscale analysis of DNA phase separation: from atomistic to mesoscale level, TD Sun and A Mirzoev and V Minhas and N Korolev and AP Lyubartsev and L Nordenskiold, NUCLEIC ACIDS RESEARCH, 47, 5550-5562 (2019). (DOI: 10.1093/nar/gkz377) (abstract)
Collision cascades overlapping with self-interstitial defect clusters in Fe and W, J Byggmastar and F Granberg and AE Sand and A Pirttikoski and R Alexander and MC Marinica and K Nordlund, JOURNAL OF PHYSICS- CONDENSED MATTER, 31, 245402 (2019). (DOI: 10.1088/1361-648X/ab0682) (abstract)
Predicting the Young's Modulus of Silicate Glasses using High- Throughput Molecular Dynamics Simulations and Machine Learning, K Yang and XY Xu and B Yang and B Cook and H Ramos and NMA Krishnan and MM Smedskjaer and C Hoover and M Bauchy, SCIENTIFIC REPORTS, 9, 8739 (2019). (DOI: 10.1038/s41598-019-45344-3) (abstract)
Local volume effects in the generalized pseudopotential theory, GCG Skinner and AT Paxton and JA Moriarty, PHYSICAL REVIEW B, 99, 214107 (2019). (DOI: 10.1103/PhysRevB.99.214107) (abstract)
Structure-properties relations in graphene derivatives and metamaterials obtained by atomic-scale modeling, D Maroudas and AR Muniz and A Ramasubramaniam, MOLECULAR SIMULATION, 45, 1173-1202 (2019). (DOI: 10.1080/08927022.2019.1628229) (abstract)
Effect of Hydrogen Bonds on the Dielectric Properties of Interfacial Water, S Varghese and SK Kannam and JS Hansen and SP Sathian, LANGMUIR, 35, 8159-8166 (2019). (DOI: 10.1021/acs.langmuir.9b00543) (abstract)
Graph dynamical networks for unsupervised learning of atomic scale dynamics in materials, T Xie and A France-Lanord and YM Wang and Y Shao-Horn and JC Grossman, NATURE COMMUNICATIONS, 10, 2667 (2019). (DOI: 10.1038/s41467-019-10663-6) (abstract)
Graphene Oxide Promoted Cadmium Uptake by Rice in Soil, YJ He and LC Qian and K Zhou and RR Hu and MR Huang and M Wang and GK Zhao and YL Liu and ZP Xu and HW Zhu, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 7, 10283-10292 (2019). (DOI: 10.1021/acssuschemeng.8b06823) (abstract)
Force-driven reversible liquid-gas phase transition mediated by elastic nanosponges, K Nomura and H Nishihara and M Yamamoto and A Gabe and M Ito and M Uchimura and Y Nishina and H Tanaka and MT Miyahara and T Kyotani, NATURE COMMUNICATIONS, 10, 2559 (2019). (DOI: 10.1038/s41467-019-10511-7) (abstract)
Chemical composition of calcium-silicate-hydrate gels: Competition between kinetics and thermodynamics, T Du and H Li and Q Zhou and Z Wang and G Sant and JV Ryan and M Bauchy, PHYSICAL REVIEW MATERIALS, 3, 065603 (2019). (DOI: 10.1103/PhysRevMaterials.3.065603) (abstract)
Heterogeneous disconnection nucleation mechanisms during grain boundary migration, N Combe and F Mompiou and M Legros, PHYSICAL REVIEW MATERIALS, 3, 060601 (2019). (DOI: 10.1103/PhysRevMaterials.3.060601) (abstract)
Deep learning inter-atomic potential model for accurate irradiation damage simulations, H Wang and X Guo and LF Zhang and H Wang and JM Xue, APPLIED PHYSICS LETTERS, 114, 244101 (2019). (DOI: 10.1063/1.5098061) (abstract)
Enhancement of nanogripper performance by using soft material coating, HG Kashani and MH Ghajar and MS Panahi and S Sadeghzadeh, PHYSICS LETTERS A, 383, 2082-2089 (2019). (DOI: 10.1016/j.physleta.2019.03.041) (abstract)
Salt separation from water using graphene oxide nanochannels: A molecular dynamics simulation study, AK Giri and F Teixeira and MNDS Cordeiro, DESALINATION, 460, 1-14 (2019). (DOI: 10.1016/j.desal.2019.02.014) (abstract)
A molecular dynamics study of < 111 > growth of silicon from melt under stress, ZY Chang and ZG Xiao and MH Lin and L Zhou, PHYSICA B-CONDENSED MATTER, 563, 79-84 (2019). (DOI: 10.1016/j.physb.2019.03.017) (abstract)
Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data, YZ Wu and H Sun and L Wu and JD Deetz, JOURNAL OF COMPUTATIONAL CHEMISTRY, 40, 1586-1592 (2019). (DOI: 10.1002/jcc.25809) (abstract)
Effects of ionic hydration and hydrogen bonding on flow resistance of ionic aqueous solutions confined in molybdenum disulfide nanoslits: Insights from molecular dynamics simulations, YM Zhang and W Zhu and JH Li and YD Zhu and AR Wang and XH Lu and W Li and YJ Shi, FLUID PHASE EQUILIBRIA, 489, 23-29 (2019). (DOI: 10.1016/j.fluid.2019.02.012) (abstract)
Microarrays with a pillared patterned double-layer graphene substrate: A molecular dynamics simulation approach, F Akbari and M Foroutan, APPLIED SURFACE SCIENCE, 479, 1068-1088 (2019). (DOI: 10.1016/j.apsusc.2019.02.126) (abstract)
Atomistic survey of grain boundary-dislocation interactions in FCC nickel, DW Adams and DT Fullwood and RH Wagoner and ER Homer, COMPUTATIONAL MATERIALS SCIENCE, 164, 171-185 (2019). (DOI: 10.1016/j.commatsci.2019.04.007) (abstract)
Quantized bounding volume hierarchies for neighbor search in molecular simulations on graphics processing units, MP Howard and A Statt and F Madutsa and TM Truskett and AZ Panagiotopoulos, COMPUTATIONAL MATERIALS SCIENCE, 164, 139-146 (2019). (DOI: 10.1016/j.commatsci.2019.04.004) (abstract)
Study on collapse controlling of single-wall carbon nanotubes by helium storage, PH Ying and YF Zhao and HF Tan, COMPUTATIONAL MATERIALS SCIENCE, 164, 133-138 (2019). (DOI: 10.1016/j.commatsci.2019.04.010) (abstract)
Improving thermal conductivity of epoxy resin by filling boron nitride nanomaterials: A molecular dynamics investigation, MX Zhu and JC Li and JM Chen and HG Song and HY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 164, 108-115 (2019). (DOI: 10.1016/j.commatsci.2019.04.012) (abstract)
Molecular dynamics simulation of athermal heterogeneous nucleation of solidification, T Fujinaga and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 164, 74-81 (2019). (DOI: 10.1016/j.commatsci.2019.03.061) (abstract)
Influence of particle size and blender size on blending performance of bi-component granular mixing: A DEM and experimental study, S Tanabe and SR Gopireddy and H Minami and S Ando and NA Urbanetz and R Scherliess, EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES, 134, 205-218 (2019). (DOI: 10.1016/j.ejps.2019.04.024) (abstract)
Elucidation of flexible metal-organic frameworks: Research progresses and recent developments, JH Lee and S Jeoung and YG Chung and HR Moon, COORDINATION CHEMISTRY REVIEWS, 389, 161-188 (2019). (DOI: 10.1016/j.ccr.2019.03.008) (abstract)
Nanostructure stability and swelling of ternary block copolymer/homopolymer blends: A direct comparison between dissipative particle dynamics and experiment, AD Goodson and GL Liu and MS Rick and AW Raymond and MF Uddin and HS Ashbaugh and JNL Albert, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 57, 794-803 (2019). (DOI: 10.1002/polb.24834) (abstract)
Prediction of the Young's modulus of silicate glasses by topological constraint theory, K Yang and BM Yang and XY Xu and C Hoover and MM Smedskjaer and M Bauchy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 514, 15-19 (2019). (DOI: 10.1016/j.jnoncrysol.2019.03.033) (abstract)
Bulk and surface properties of gypsum: A comparison between classical force fields and dispersion-corrected DFT calculations, M Khalkhali and XM Ma and H Zhang and QX Liu, COMPUTATIONAL MATERIALS SCIENCE, 164, 8-16 (2019). (DOI: 10.1016/j.commatsci.2019.03.045) (abstract)
Designing high ductility in magnesium alloys, R Ahmad and BL Yin and ZX Wu and WA Curtin, ACTA MATERIALIA, 172, 161-184 (2019). (DOI: 10.1016/j.actamat.2019.04.019) (abstract)
Atomic origins of radiation-induced defects and the role of lamellar interfaces in radiation damage of titanium aluminide alloy irradiated with Kr-ions at elevated temperature, HL Zhu and MJ Qin and R Aughterson and T Wei and G Lumpkin and Y Ma and HJ Li, ACTA MATERIALIA, 172, 72-83 (2019). (DOI: 10.1016/j.actamat.2019.04.043) (abstract)
Molecular dynamics simulations of displacement cascade and threshold energy in ordered alloy Al3U, W Yang and PH Chen and WS Lai and ZJ Zhang, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 449, 22-28 (2019). (DOI: 10.1016/j.nimb.2019.01.025) (abstract)
Ab-initio and and molecular dynamics supported thermodynamic modeling of binary Cu - Ta system, IT Lin and TC Chiou and CD Lee and W Gierlotka, MATERIALS CHEMISTRY AND PHYSICS, 232, 422-427 (2019). (DOI: 10.1016/j.matchemphys.2019.04.092) (abstract)
The effect effect of PKA directions on the primary radiation damage in the alpha iron nanowires, M Zhang and WX Peng and HL Zhang and BJ Wu and K Sun and L Fang, MATERIALS CHEMISTRY AND PHYSICS, 232, 16-22 (2019). (DOI: 10.1016/j.matchemphys.2019.04.038) (abstract)
Terahertz field-induced ferroelectricity in quantum paraelectric SrTiO3, X Li and T Qiu and JH Zhang and E Baldini and J Lu and AM Rappe and KA Nelson, SCIENCE, 364, 1079-+ (2019). (DOI: 10.1126/science.aaw4913) (abstract)
Thermodynamic analysis of the stability of planar interfaces between coexisting phases and its application to supercooled water, RS Singh and JC Palmer and AZ Panagiotopoulos and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 150, 224503 (2019). (DOI: 10.1063/1.5097591) (abstract)
Two-dimensional porous silicon nanosheets as anode materials for high performance lithium-ion batteries, JJ Tang and QF Yin and Q Wang and QQ Li and HT Wang and ZL Xu and HM Yao and J Yang and XY Zhou and JK Kim and LM Zhou, NANOSCALE, 11, 10984-10991 (2019). (DOI: 10.1039/c9nr01440c) (abstract)
Ligand dynamics control structure, elasticity, and high-pressure behavior of nanoparticle superlattices, TK Patra and H Chan and P Podsiadlo and EV Shevchenko and SKRS Sankaranarayanan and B Narayanan, NANOSCALE, 11, 10655-10666 (2019). (DOI: 10.1039/c8nr09699f) (abstract)
Simultaneously increasing the hydrophobicity and interfacial adhesion of carbon fibres: a simple pathway to install passive functionality into composites, CL Arnold and DJ Eyckens and L Servinis and MD Nave and HY Yin and RKW Marceau and J Pinson and B Demir and TR Walsh and LC Henderson, JOURNAL OF MATERIALS CHEMISTRY A, 7, 13483-13494 (2019). (DOI: 10.1039/c9ta02436k) (abstract)
Stratification of drying particle suspensions: Comparison of implicit and explicit solvent simulations, YF Tang and GS Grest and SF Cheng, JOURNAL OF CHEMICAL PHYSICS, 150, 224901 (2019). (DOI: 10.1063/1.5066035) (abstract)
Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework, MB O'Connor and SJ Bennie and HM Deeks and A Jamieson-Binnie and AJ Jones and RJ Shannon and R Walters and TJ Mitchell and AJ Mulholland and DR Glowacki, JOURNAL OF CHEMICAL PHYSICS, 150, 220901 (2019). (DOI: 10.1063/1.5092590) (abstract)
Breakdown of the law of rectilinear diameter and related surprises in the liquid-vapor coexistence in systems of patchy particles, JR Espinosa and A Garaizar and C Vega and D Frenkel and R Collepardo- Guevara, JOURNAL OF CHEMICAL PHYSICS, 150, 224510 (2019). (DOI: 10.1063/1.5098551) (abstract)
Identifying structural signatures of shear banding in model polymer nanopillars, RJS Ivancic and RA Riggleman, SOFT MATTER, 15, 4548-4561 (2019). (DOI: 10.1039/c8sm02423e) (abstract)
Atomistic insights into cesium chloride solution transport through the ultra-confined calcium-silicate-hydrate channel, P Wang and QG Zhang and MH Wang and B Yin and DS Hou and Y Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 11892-11902 (2019). (DOI: 10.1039/c8cp07676f) (abstract)
Self-assembly and structural manipulation of diblock-copolymer grafted nanoparticles in a homopolymer matrix, S Li and ZY Zhang and GY Hou and J Liu and YY Gao and P Coates and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 11785-11796 (2019). (DOI: 10.1039/c9cp00872a) (abstract)
Study on the icosahedral fullerene structure with ultra-light and pressure resistance character, YF Zhao and Y Lian and HF Tan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 11748-11754 (2019). (DOI: 10.1039/c8cp07787h) (abstract)
The Relation between Rotational Dynamics of the Organic Cation and Phase Transitions in Hybrid Halide Perovskites, S Maheshwari and MB Fridriksson and S Seal and J Meyer and FC Grozema, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 14652-14661 (2019). (DOI: 10.1021/acs.jpcc.9b02736) (abstract)
Formation free energies of point defects and thermal expansion of bcc U and Mo, GS Smirnov and VV Stegailov, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 235704 (2019). (DOI: 10.1088/1361-648X/ab0e31) (abstract)
Chemical Bond Scission and Physical Slippage in the Mullins Effect and Fatigue Behavior of Elastomers, HX Wan and K Gao and S Li and LQ Zhang and XH Wu and XD Wang and J Liu, MACROMOLECULES, 52, 4209-4221 (2019). (DOI: 10.1021/acs.macromol.9b00128) (abstract)
Crystallization and Molecular Topology of Linear Semicrystalline Polymers: Simulation of Uni- and Bimodal Molecular Weight Distribution Systems, ZQ Zhai and J Morthomas and C Fusco and M Perez and O Lame, MACROMOLECULES, 52, 4196-4208 (2019). (DOI: 10.1021/acs.macromol.9b00071) (abstract)
Constructing Sacrificial Multiple Networks To Toughen Elastomer, ZY Zhang and J Liu and S Li and K Gao and V Ganesan and LQ Zhang, MACROMOLECULES, 52, 4154-4168 (2019). (DOI: 10.1021/acs.macromol.9b00116) (abstract)
Does Preferential Adsorption Drive Cononsolvency?, S Bharadwaj and NFA van der Vegt, MACROMOLECULES, 52, 4131-4138 (2019). (DOI: 10.1021/acs.macromol.9b00575) (abstract)
Nonlinear Rheological Behaviors in Polymer Melts after Step Shear, YJ Ruan and YY Lu and LJ An and ZG Wang, MACROMOLECULES, 52, 4103-4110 (2019). (DOI: 10.1021/acs.macromol.9b00392) (abstract)
Effect of adhesion on material removal during adhesive wear, R Aghababaei, PHYSICAL REVIEW MATERIALS, 3, 063604 (2019). (DOI: 10.1103/PhysRevMaterials.3.063604) (abstract)
Molecular dynamics simulation of single discharge and dimensionless correlation with actual material removal in micro electrical discharge machining, T Roy and A Sharma and D Datta and R Balasubramaniam, MOLECULAR SIMULATION, 45, 985-995 (2019). (DOI: 10.1080/08927022.2019.1626988) (abstract)
Deagglomeration of oxidized asphaltenes as a measure of true rejuvenation for severely aged asphalt binder, M Zadshir and S Hosseinnezhad and EH Fini, CONSTRUCTION AND BUILDING MATERIALS, 209, 416-424 (2019). (DOI: 10.1016/j.conbuildmat.2019.03.090) (abstract)
Atomic picture of structural relaxation in silicate glasses, WY Song and X Li and B Wang and NMA Krishnan and S Goyal and MM Smedskjaer and JC Mauro and CG Hoover and M Bauchy, APPLIED PHYSICS LETTERS, 114, 233703 (2019). (DOI: 10.1063/1.5095529) (abstract)
Macroscopic relations for microscopic properties at the interface between solid substrates and dense fluids, A Russo and MA Duran- Olivencia and S Kalliadasis and R Hartkamp, JOURNAL OF CHEMICAL PHYSICS, 150, 214705 (2019). (DOI: 10.1063/1.5094911) (abstract)
1CPN: A coarse-grained multi-scale model of chromatin, J Lequieu and A Cordoba and J Moller and JJ de Pablo, JOURNAL OF CHEMICAL PHYSICS, 150, 215102 (2019). (DOI: 10.1063/1.5092976) (abstract)
Influence of morphology of colloidal nanoparticle gels on ion transport and rheology, S Kadulkar and D Banerjee and F Khabaz and RT Bonnecaze and TM Truskett and V Ganesan, JOURNAL OF CHEMICAL PHYSICS, 150, 214903 (2019). (DOI: 10.1063/1.5099056) (abstract)
Nonmonotonic band gap evolution in bent phosphorene nanosheets, V Vlcek and E Rabani and R Baer and D Neuhauser, PHYSICAL REVIEW MATERIALS, 3, 064601 (2019). (DOI: 10.1103/PhysRevMaterials.3.064601) (abstract)
Void collapse and subsequent spallation in Cu50Zr50 metallic glass under shock loading by molecular dynamics simulations, P Wen and B Demaske and SR Phillpot and DE Spearot and G Tao and SQ Yuan, JOURNAL OF APPLIED PHYSICS, 125, 215903 (2019). (DOI: 10.1063/1.5098823) (abstract)
Microstructural evolution of single-crystal magnesium under elevated temperature and ultra-high strain rate, ST Wang and H Pan and P Wang and FG Zhang, JOURNAL OF APPLIED PHYSICS, 125, 215102 (2019). (DOI: 10.1063/1.5086338) (abstract)
Non-Schmid effect of pressure on plastic deformation in molecular crystal HMX, A Pal and CR Picu, JOURNAL OF APPLIED PHYSICS, 125, 215111 (2019). (DOI: 10.1063/1.5092285) (abstract)
Influence of defects on the shock Hugoniot of tantalum, EN Hahn and SJ Fensin, JOURNAL OF APPLIED PHYSICS, 125, 215902 (2019). (DOI: 10.1063/1.5096526) (abstract)
Growth of curved crystals: competition between topological defect nucleation and boundary branching, L Ma and XP Liu and AK Soh and LH He and CZ Wu and Y Ni, SOFT MATTER, 15, 4391-4400 (2019). (DOI: 10.1039/c9sm00507b) (abstract)
Dynamical solid-liquid transition through oscillatory shear, E Brillaux and F Turci, SOFT MATTER, 15, 4371-4379 (2019). (DOI: 10.1039/c8sm01950a) (abstract)
Intermolecular dynamics of ultraconfined interlayer water in tobermorite: influence on mechanical performance, N Mitra and PK Sarkar and D Prasad, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 11416-11423 (2019). (DOI: 10.1039/c9cp01285k) (abstract)
Molecular dynamics simulation study of the fracture properties of polymer nanocomposites filled with grafted nanoparticles, FY Hu and Y Nie and FZ Li and J Liu and YY Gao and WC Wang and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 11320-11328 (2019). (DOI: 10.1039/c8cp07668e) (abstract)
Response of adhesive polymer interfaces to repeated mechanical loading and the spatial variation of diffusion coefficient and stresses in a deforming polymer film, J Jose and N Swaminathan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 11266-11283 (2019). (DOI: 10.1039/c9cp00576e) (abstract)
From quantum to subcellular scales: multi-scale simulation approaches and the SIRAH force field, MR Machado and A Zeida and L Darre and S Pantano, INTERFACE FOCUS, 9, 20180085 (2019). (DOI: 10.1098/rsfs.2018.0085) (abstract)
Low viscosity of the Earth's inner core, AB Belonoshko and J Fu and T Bryk and SI Simak and M Mattesini, NATURE COMMUNICATIONS, 10, 2483 (2019). (DOI: 10.1038/s41467-019-10346-2) (abstract)
Influence of Al and Al2O3 Nanoparticles on the Thermal Decay of 1,3,5-Trinitro-1,3,5-triazinane (RDX): Reactive Molecular Dynamics Simulations, WZ Hao and LL Niu and RJ Gou and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 14067-14080 (2019). (DOI: 10.1021/acs.jpcc.9b03575) (abstract)
Molecular and Continuum Perspectives on Intermediate and Flow Reversal Regimes in Electroosmotic Transport, AT Celebi and B Cetin and A Beskok, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 14024-14035 (2019). (DOI: 10.1021/acs.jpcc.9b02432) (abstract)
Electric Potentials of Metastable Salt Clusters, EO Fetisov and WC Isley and GJ Lumetta and SM Kathmann, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 14010-14023 (2019). (DOI: 10.1021/acs.jpcc.9b02494) (abstract)
Molecular Dynamics Simulations of the Adsorption of Phthalate Esters on Smectite Clay Surfaces, JAR Willemsen and SCB Myneni and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 13624-13636 (2019). (DOI: 10.1021/acs.jpcc.9b01864) (abstract)
Orbital-Dependent Electronic Friction Significantly Affects the Description of Reactive Scattering of N-2 from Ru(0001), P Spiering and K Shakouri and J Behler and GJ Kroes and J Meyer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 2957-2962 (2019). (DOI: 10.1021/acs.jpclett.9b00523) (abstract)
Self-assembly of rod-coil copolymer tethered disks on surfaces, W Rzysko and T Staszewski and M Borowko, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 570, 499-509 (2019). (DOI: 10.1016/j.colsurfa.2019.03.046) (abstract)
Molecular Insights into the Composition-Structure-Property Relationships of Polyamide Thin Films for Reverse Osmosis Desalination, H Zhang and MS Wu and K Zhou and AWK Law, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 53, 6374-6382 (2019). (DOI: 10.1021/acs.est.9b02214) (abstract)
New Insights in the Natural Organic Matter Fouling Mechanism of Polyamide and Nanocomposite Multiwalled Carbon Nanotubes-Polyamide Membranes, R Cruz-Silva and Y Takizawa and A Nakaruk and M Katouda and A Yamanaka and J Ortiz-Medina and A Morelos-Gomez and S Tejima and M Obata and K Takeuchi and T Noguchi and T Hayashi and M Terrones and M Endo, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 53, 6255-6263 (2019). (DOI: 10.1021/acs.est.8b07203) (abstract)
Gluing Interfaces with Soft Nanoparticles, R Sayko and Z Cao and HY Liang and AV Dobrynin, LANGMUIR, 35, 7277-7284 (2019). (DOI: 10.1021/acs.langmuir.9b01307) (abstract)
Phase-field-based calculations of the disregistry fields of static extended dislocations in FCC metals, SZ Xu and JR Mianroodi and A Hunter and IJ Beyerlein and B Svendsen, PHILOSOPHICAL MAGAZINE, 99, 1400-1428 (2019). (DOI: 10.1080/14786435.2019.1582850) (abstract)
Subatomic-Level Solid/Fluid Boundary of Lennard-Jones Atoms: A Molecular Dynamics Study of Metal-Inert Fluid Interface, Y Noh and T Vo and B Kim, APPLIED SCIENCES-BASEL, 9, 2439 (2019). (DOI: 10.3390/app9122439) (abstract)
Heterogeneous oxidization of graphene nanosheets damages membrane, QC Wang and XB Zhai and M Crowe and L Gou and YF Li and DC Li and L Zhang and JJ Diao and BH Ji, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 62, 064611 (2019). (DOI: 10.1007/s11433-018-9317-7) (abstract)
Deformation and failure processes of kaolinite under tension: Insights from molecular dynamics simulations, H Yang and MC He and CS Lu and WL Gong, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 62, 064612 (2019). (DOI: 10.1007/s11433-018-9316-3) (abstract)
Molecular simulation of the structure and physical properties of alkali nitrate salts for thermal energy storage, HO Ni and J Wu and Z Sun and GM Lu and JG Yu, RENEWABLE ENERGY, 136, 955-967 (2019). (DOI: 10.1016/j.renene.2019.01.044) (abstract)
Adsorption characteristics and degradation mechanism of metronidazole on the surface of photocatalyst TiO2: A theoretical study, DY Wang and H Luo and LX Liu and W Wei and LC Li, APPLIED SURFACE SCIENCE, 478, 896-905 (2019). (DOI: 10.1016/j.apsusc.2019.02.052) (abstract)
Transport properties of liquid metals and semiconductors from molecular dynamics simulation with the Kubo-Greenwood formula, KP Migdal and VV Zhakhovsky and AV Yanilkin and YV Petrov and NA Inogamov, APPLIED SURFACE SCIENCE, 478, 818-830 (2019). (DOI: 10.1016/j.apsusc.2019.01.293) (abstract)
Multiscale molecular dynamics-FE modeling of polymeric nanocomposites reinforced with carbon nanotubes and graphene, S Doagou-Rad and JS Jensen and A Islam and L Mishnaevsky, COMPOSITE STRUCTURES, 217, 27-36 (2019). (DOI: 10.1016/j.compstruct.2019.03.017) (abstract)
Point defects and grain boundary effects on tensile strength of 3C-SiC studied by molecular dynamics simulations, YY Li and Y Li and W Xiao, NUCLEAR ENGINEERING AND TECHNOLOGY, 51, 769-775 (2019). (DOI: 10.1016/j.net.2018.12.010) (abstract)
Research on the crystallization behavior occurred in the process of preparing bulk metallic glass with selective laser melting, S Guo and M Wang and X Lin and WD Huang, MATERIALS RESEARCH EXPRESS, 6, 066582 (2019). (DOI: 10.1088/2053-1591/ab10bc) (abstract)
Epoxy filled with bare and oxidized multi-layered graphene nanoplatelets: a comparative study of filler loading impact on thermal properties, B Gorelov and A Gorb and A Nadtochiy and D Starokadomsky and V Kuryliuk and N Sigareva and S Shulga and V Ogenko and O Korotchenkov and O Polovina, JOURNAL OF MATERIALS SCIENCE, 54, 9247-9266 (2019). (DOI: 10.1007/s10853-019-03523-7) (abstract)
Correlation between pressure-viscosity coefficient and traction coefficient of the base stocks in traction lubricants: A molecular dynamic approach, J Lu and QJ Wang and N Ren and FE Lockwood, TRIBOLOGY INTERNATIONAL, 134, 328-334 (2019). (DOI: 10.1016/j.triboint.2019.02.013) (abstract)
Atomistic mechanism of the weakened wear resistance of few-layer graphene induced by point defects, F Zheng and FL Duan, TRIBOLOGY INTERNATIONAL, 134, 87-92 (2019). (DOI: 10.1016/j.triboint.2019.01.035) (abstract)
Uncertainty quantification for classical effective potentials: an extension to potfit, S Longbottom and P Brommer, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 044001 (2019). (DOI: 10.1088/1361-651X/ab0d75) (abstract)
Deformation mechanisms of Al/amorphous-Si core-shell nanorods, SE Muller and AK Nair, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 045006 (2019). (DOI: 10.1088/1361-651X/ab0f6a) (abstract)
Dislocation content in random high angle grain boundaries, B Kuhr and D Farkas, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 045005 (2019). (DOI: 10.1088/1361-651X/ab122e) (abstract)
Assessment of thermal neutron scattering in a heavy paraffinic molecular material, CA Manring and AI Hawaii, ANNALS OF NUCLEAR ENERGY, 128, 140-147 (2019). (DOI: 10.1016/j.anucene.2018.12.042) (abstract)
Solute precipitation on a screw dislocation and its effects on dislocation mobility in bcc Fe, MI Pascuet and G Monnet and G Bonny and E Martinez and JJH Lim and MG Burke and L Malerba, JOURNAL OF NUCLEAR MATERIALS, 519, 265-273 (2019). (DOI: 10.1016/j.jnucmat.2019.04.007) (abstract)
Molecular dynamics simulations of the tensile responses and fracture mechanisms of Ti2AlN/TiAl composite, XL Han and P Liu and DL Sun and Q Wang, THEORETICAL AND APPLIED FRACTURE MECHANICS, 101, 217-223 (2019). (DOI: 10.1016/j.tafmec.2019.03.003) (abstract)
Three-Dimensional Growth of Coherent Ferrite in Austenite: A Molecular Dynamics Study, ZP Sun and FZ Dai and B Xu and WZ Zhang, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 32, 669-676 (2019). (DOI: 10.1007/s40195-019-00889-0) (abstract)
Stress in a polymer brush, M Manav and M Ponga and AS Phani, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 127, 125-150 (2019). (DOI: 10.1016/j.jmps.2019.03.009) (abstract)
Cross-linked biopolymer networks with active motors: Mechanical response and intra-network transport, B Gong and J Lin and X Wei and J Qian and Y Lin, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 127, 80-93 (2019). (DOI: 10.1016/j.jmps.2019.03.001) (abstract)
On the mechanical stability and buckling analysis of carbon nanotubes filled with ice nanotubes in the aqueous environment: A molecular dynamics simulation approach, S Ajori and A Ameri and R Ansari, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 89, 74-81 (2019). (DOI: 10.1016/j.jmgm.2019.03.002) (abstract)
All-Armchair Graphene Nanoribbon Field-Effect Uridine Diphosphate Glucose Sensor: First-Principles In-Silico Design and Characterization, A Jaramillo-Botero and JM Marmolejo-Tejada, IEEE SENSORS JOURNAL, 19, 3975-3983 (2019). (DOI: 10.1109/JSEN.2019.2896448) (abstract)
Mechanical behavior of CuZr dual-phase nanocrystal-metallic glass composites, P Sun and CX Peng and Y Cheng and G Zhang and PF Wang and LJ Jia and L Wang, COMPUTATIONAL MATERIALS SCIENCE, 163, 290-300 (2019). (DOI: 10.1016/j.commatsci.2019.03.046) (abstract)
Low-energy channel for mass transfer in Pt crystal initiated by molecule impact, RI Babicheva and I Evazzade and EA Korznikova and IA Shepelev and K Zhou and SV Dmitriev, COMPUTATIONAL MATERIALS SCIENCE, 163, 248-255 (2019). (DOI: 10.1016/j.commatsci.2019.03.022) (abstract)
Combined molecular dynamics and phase field simulation investigations of crystal-melt interfacial properties and dendritic solidification of highly undercooled titanium, S Kavousi and BR Novak and MA Zaeem and D Moldovan, COMPUTATIONAL MATERIALS SCIENCE, 163, 218-229 (2019). (DOI: 10.1016/j.commatsci.2019.03.024) (abstract)
Evolution of solidification defects in deformation of nano- polycrystalline aluminum, A Mahata and MA Zaeem, COMPUTATIONAL MATERIALS SCIENCE, 163, 176-185 (2019). (DOI: 10.1016/j.commatsci.2019.03.034) (abstract)
Molecular dynamics simulations of helium clustering and bubble growth under tungsten surfaces, AY Hamid and JZ Sun and HY Zhang and AS Jadon and T Stirner, COMPUTATIONAL MATERIALS SCIENCE, 163, 141-147 (2019). (DOI: 10.1016/j.commatsci.2019.03.008) (abstract)
Combined molecular dynamics and phase-field modelling of crack propagation in defective graphene, AC Hansen-Dorr and L Wilkens and A Croy and A Dianat and G Cuniberti and M Kastner, COMPUTATIONAL MATERIALS SCIENCE, 163, 117-126 (2019). (DOI: 10.1016/j.commatsci.2019.03.028) (abstract)
Superlubricity achieved for commensurate sliding: MoS2 frictional anisotropy in silico, VEP Claerbout and T Polcar and P Nicolini, COMPUTATIONAL MATERIALS SCIENCE, 163, 17-23 (2019). (DOI: 10.1016/j.commatsci.2019.03.019) (abstract)
Diamond tool wear mode, path and tip temperature distribution considering effect of varying rake angle and duncut/Redge ratio, LN Abdulkadir and K Abou-El-Hossein, SURFACE TOPOGRAPHY-METROLOGY AND PROPERTIES, 7, 025011 (2019). (DOI: 10.1088/2051-672X/ab0fb7) (abstract)
Molecular dynamics simulation of particle trajectory for the evaluation of surface accommodation coefficients, SA Peddakotla and KK Kammara and R Kumar, MICROFLUIDICS AND NANOFLUIDICS, 23, 79 (2019). (DOI: 10.1007/s10404-019-2248-4) (abstract)
Strength of filament bundles - The role of bundle structure stochasticity, V Negi and A Sengab and RC Picu, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 94, 1-9 (2019). (DOI: 10.1016/j.jmbbm.2019.02.023) (abstract)
From GROMACS to LAMMPS: GRO2LAM: A converter for molecular dynamics software, HC Thielemann and A Cardellini and M Fasano and L Bergamasco and M Alberghini and G Ciorra and E Chiavazzo and P Asinari, JOURNAL OF MOLECULAR MODELING, 25, 147 (2019). (DOI: 10.1007/s00894-019-4011-x) (abstract)
Monotonic and cyclic plastic deformation behavior of nanocrystalline gold: atomistic simulations, A Rajpu and P Ghosal and A Kumar and SK Paul, JOURNAL OF MOLECULAR MODELING, 25, 153 (2019). (DOI: 10.1007/s00894-019-4041-4) (abstract)
Directional Motion of a Graphene Sheet on Graded MoS2-WSe2 Lateral Heterostructures, GR Han and TC Chang and JW Jiang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 86, 061009 (2019). (DOI: 10.1115/1.4043142) (abstract)
Significantly enhanced convective heat transfer through surface modification in nanochannels, P Chakraborty and TF Ma and L Cao and Y Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 136, 702-708 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.03.053) (abstract)
Bubble nucleation over patterned surfaces with different wettabilities: Molecular dynamics investigation, WJ Zhou and Y Li and MJ Li and JJ Wei and WQ Tao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 136, 1-9 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.02.093) (abstract)
Atomistically informed melting models for aluminum nanocrystals, N Mathur and T Mane and D Sundaram, CHEMICAL PHYSICS, 522, 188-198 (2019). (DOI: 10.1016/j.chemphys.2019.03.007) (abstract)
A novel dual-signal output screwing oscillator based on carbon@MoS2 nanotubes, YW Lin and WG Jiang and QH Qin and YJ Chen, APPLIED PHYSICS EXPRESS, 12, 065001 (2019). (DOI: 10.7567/1882-0786/ab1acf) (abstract)
Fracture Toughnesses and Crack Growth Angles of Single-Layer Graphyne Sheets, ZHY Jiang and R Lin and JH Zhao, ACTA MECHANICA SOLIDA SINICA, 32, 339-355 (2019). (DOI: 10.1007/s10338-019-00086-7) (abstract)
Helium flux effects on bubble growth and surface morphology in plasma- facing tungsten from large-scale molecular dynamics simulations (vol 59, 066035, 2019), KD Hammond and BF Lee and IV Naeger and W Widanagamaachchi and LT Lo and D Maroudas and BD Wirth, NUCLEAR FUSION, 59, 066035 (2019). (DOI: 10.1088/1741-4326/ab12f6) (abstract)
Helium flux effects on bubble growth and surface morphology in plasma- facing tungsten from large-scale molecular dynamics simulations, KD Hammond and IV Naeger and W Widanagamaachchi and LT Lo and D Maroudas and BD Wirth, NUCLEAR FUSION, 59, 066035 (2019). (DOI: 10.1088/1741-4326/ab12f6) (abstract)
New insights into the microstructures and mechanical responses of large-scale colliding aluminum nanospheres, B Ma and HD Zeng and XL Cheng and CY Zhang and ZP Lu, COMPUTATIONAL MATERIALS SCIENCE, 163, 167-175 (2019). (DOI: 10.1016/j.commatsci.2019.03.031) (abstract)
pyiron: An integrated development environment for computational materials science, J Janssen and S Surendralal and Y Lysogorskiy and M Todorova and T Hickel and R Drautz and J Neugebauer, COMPUTATIONAL MATERIALS SCIENCE, 163, 24-36 (2019). (DOI: 10.1016/j.commatsci.2018.07.043) (abstract)
Basal slip in Laves phases: The synchroshear dislocation, J Guenole and FZ Mouhib and L Huber and B Grabowski and S Korte-Kerzel, SCRIPTA MATERIALIA, 166, 134-138 (2019). (DOI: 10.1016/j.scriptamat.2019.03.016) (abstract)
A new variational line tension model for accurate evaluation of the stress effect on cross-slip energy barrier in face-centered cubic metals, H Liu and X Zhou and DY Hu and J Song and RQ Wang and JX Mao, SCRIPTA MATERIALIA, 166, 24-28 (2019). (DOI: 10.1016/j.scriptamat.2019.03.002) (abstract)
Functional uncertainty quantification for isobaric molecular dynamics simulations and defect formation energies, ST Reeve and A Strachan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 044002 (2019). (DOI: 10.1088/1361-651X/ab16fa) (abstract)
Defect sensitivity and Weibull strength analysis of monolayer silicene, RE Roman and SW Cranford, MECHANICS OF MATERIALS, 133, 13-25 (2019). (DOI: 10.1016/j.mechmat.2019.01.014) (abstract)
Ballistic response of hexagonal boron nitride monolayer under impact of a nano-projectile, H Tian and B Zhang and QM Li, MECHANICS OF MATERIALS, 133, 1-12 (2019). (DOI: 10.1016/j.mechmat.2019.03.003) (abstract)
Dependence of nano-confined surface condensation on tangentially external force field, JH Pu and Q Sheng and J Sun and W Wang and HS Wang, JOURNAL OF MOLECULAR LIQUIDS, 283, 440-450 (2019). (DOI: 10.1016/j.molliq.2019.03.102) (abstract)
Molecular dynamics simulations of mixed deep eutectic solvents and their interaction with nanomaterials, M Atilhan and S Aparicio, JOURNAL OF MOLECULAR LIQUIDS, 283, 147-154 (2019). (DOI: 10.1016/j.molliq.2019.03.068) (abstract)
Molecular dynamics study of water vapor condensation on a composite wedge-shaped surface with multi wettability gradients, B Xu and ZQ Chen, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 105, 65-72 (2019). (DOI: 10.1016/j.icheatmasstransfer.2019.03.011) (abstract)
Mechanical responses of boron-doped monolayer graphene, ZH Dai and GR Wang and ZY Zheng and YL Wang and S Zhang and XY Qi and PH Tan and LQ Liu and ZP Xu and QY Li and ZH Cheng and Z Zhang, CARBON, 147, 594-601 (2019). (DOI: 10.1016/j.carbon.2019.03.014) (abstract)
Nanoporous graphene: A 2D semiconductor with anisotropic mechanical, optical and thermal conduction properties, B Mortazavi and ME Madjet and M Shahrokhi and S Ahzi and XY Zhuang and T Rabczuk, CARBON, 147, 377-384 (2019). (DOI: 10.1016/j.carbon.2019.03.018) (abstract)
Curvature dependence of Henry's law constant and nonideality of gas equilibrium for curved vapor-liquid interfaces, X Wang and ZJ Guo and ZP Liu and XR Zhang, AICHE JOURNAL, 65, e16604 (2019). (DOI: 10.1002/aic.16604) (abstract)
Molecular dynamics simulations of initial Pd and PdO nanocluster growth in a magnetron gas aggregation source, P Brault and W Chamorro-Coral and S Chuon and A Caillard and JM Bauchire and S Baranton and C Coutanceau and E Neyts, FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING, 13, 324-329 (2019). (DOI: 10.1007/s11705-019-1792-5) (abstract)
On the emergence of out-of-plane ferroelectricity in ultrathin films, V Boddu and P Steinmann, ARCHIVE OF APPLIED MECHANICS, 89, 1171-1181 (2019). (DOI: 10.1007/s00419-019-01522-3) (abstract)
Deformation modeling of polyamide 6 and the effect of water content using molecular dynamics simulation, D Ikeshima and F Nishimori and A Yonezu, JOURNAL OF POLYMER RESEARCH, 26, 151 (2019). (DOI: 10.1007/s10965-019-1815-4) (abstract)
The short-range order in liquid and A15 crystal of zirconium, YF Mo and Z Tian and L Lang and RS Liu and LL Zhou and ZY Hou and P Peng and TY Zhang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 513, 111-119 (2019). (DOI: 10.1016/j.jnoncrysol.2019.03.016) (abstract)
Molecular dynamics study of gold nano-clusters aggregation on a model defected graphene, M Amini and A Lohrasebi and A Vaez, INDIAN JOURNAL OF PHYSICS, 93, 733-738 (2019). (DOI: 10.1007/s12648-018-1346-6) (abstract)
Effective Temperature in Active Brownian Particles, LF Cugliandolo and G Gonnella and I Petrelli, FLUCTUATION AND NOISE LETTERS, 18, 1940008 (2019). (DOI: 10.1142/S021947751940008X) (abstract)
Nanomechanical behavior of carbon fiber/epoxy interface in hygrothermal conditioning: A molecular dynamics study, LH Tam and A Zhou and C Wu, MATERIALS TODAY COMMUNICATIONS, 19, 495-505 (2019). (DOI: 10.1016/j.mtcomm.2019.04.002) (abstract)
Synergy of elastic strain energy and electron wind force on thin film grain growth at room temperature, Z Islam and HJ Gao and A Haque, MATERIALS CHARACTERIZATION, 152, 85-93 (2019). (DOI: 10.1016/j.matchar.2019.04.008) (abstract)
Unraveling Photocatalytic Mechanism and Selectivity in PET-RAFT Polymerization, P Seal and JT Xu and S De Luca and C Boyer and SC Smith, ADVANCED THEORY AND SIMULATIONS, 2, 1900038 (2019). (DOI: 10.1002/adts.201900038) (abstract)
Effect of Constituent Materials on Composite Performance: Exploring Design Strategies via Machine Learning, CT Chen and GX Gu, ADVANCED THEORY AND SIMULATIONS, 2, 1900056 (2019). (DOI: 10.1002/adts.201900056) (abstract)
Structural origins for the generation of strength, ductility and toughness in bulk-metallic glasses using hydrogen microalloying, LS Luo and BB Wang and FY Dong and YQ Su and EY Guo and YJ Xu and MY Wang and L Wang and JX Yu and RO Ritchie and JJ Guo and HZ Fu, ACTA MATERIALIA, 171, 216-230 (2019). (DOI: 10.1016/j.actamat.2019.04.022) (abstract)
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Atomistic mechanisms of thermal transport across symmetric tilt grain boundaries in MgO, S Fujii and T Yokoi and M Yoshiya, ACTA MATERIALIA, 171, 154-162 (2019). (DOI: 10.1016/j.actamat.2019.04.009) (abstract)
Energetic, structural and mechanical properties of terraced interfaces, M Dodaran and J Wang and Y Chen and WJ Meng and S Shao, ACTA MATERIALIA, 171, 92-107 (2019). (DOI: 10.1016/j.actamat.2019.04.016) (abstract)
Tribology of two-dimensional materials: From mechanisms to modulating strategies, S Zhang and TB Ma and A Erdemir and QY Li, MATERIALS TODAY, 26, 67-86 (2019). (DOI: 10.1016/j.mattod.2018.12.002) (abstract)
Anion-cation dynamic cooperation in a paradigmatic ionic conductor around its superionic transition, EIV Tulandy and AG Muriel and MA Frechero, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 523, 75-86 (2019). (DOI: 10.1016/j.physa.2019.02.034) (abstract)
Produced-Fluid Composition Redistribution in Source Rocks for Hydrocarbon-In-Place and Thermodynamic Recovery Calculations, S Baek and IY Akkutlu, SPE JOURNAL, 24, 1395-1414 (2019). (DOI: 10.2118/195578-PA) (abstract)
Ethene Dimerization on Zeolite-Hosted Ni Ions: Reversible Mobilization of the Active Site, RY Brogaard and M Komurcu and MM Dyballa and A Botan and V Van Speybroeck and U Olsbye and K De Wispelaere, ACS CATALYSIS, 9, 5645-5650 (2019). (DOI: 10.1021/acscatal.9b00721) (abstract)
From Molecular Fragments to the Bulk: Development of a Neural Network Potential for MOF-5, M Eckhoff and J Behler, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 3793-3809 (2019). (DOI: 10.1021/acs.jctc.8b01288) (abstract)
Phase Equilibria of Solid and Fluid Phases from Molecular Dynamics Simulations with Equilibrium and Nonequilibrium Free Energy Methods, G Bauer and J Gross, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 3778-3792 (2019). (DOI: 10.1021/acs.jctc.8b01023) (abstract)
Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems, F Celerse and L Lagardere and E Derat and JP Piquemal, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 3694-3709 (2019). (DOI: 10.1021/acs.jctc.9b00199) (abstract)
Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds, S Jawahery and N Rampal and SM Moosavi and M Witman and B Smit, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 3666-3677 (2019). (DOI: 10.1021/acs.jctc.9b00135) (abstract)
Model Comparison of the CH4/CO2/Water System in Predicting Dynamic and Interfacial Properties, C Chen and WF Hu and WZ Li and YC Song, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 64, 2464-2474 (2019). (DOI: 10.1021/acs.jced.9b00006) (abstract)
Influence of elliptical vibration on the behavior of silicon during nanocutting, HF Dai and H Du and JB Chen and GY Chen, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 102, 3597-3612 (2019). (DOI: 10.1007/s00170-019-03361-6) (abstract)
Effects of Moisture and Salinity on Methane Adsorption in Kerogen: A Molecular Simulation Study, J Zhou and Q Mao and KH Luo, ENERGY & FUELS, 33, 5368-5376 (2019). (DOI: 10.1021/acs.energyfuels.9b00392) (abstract)
Molecular Insights into Kerogen Deformation Induced by CO2/CH4 Sorption: Effect of Maturity and Moisture, L Huang and ZF Ning and Q Wang and RR Qi and ZL Cheng and XJ Wu and WT Zhang and HB Qin, ENERGY & FUELS, 33, 4792-4805 (2019). (DOI: 10.1021/acs.energyfuels.9b00409) (abstract)
Controlling Rotation of Two-Dimensional Material Flakes, SZ Zhu and P Pochet and HT Johnson, ACS NANO, 13, 6925-6931 (2019). (DOI: 10.1021/acsnano.9b01794) (abstract)
Dynamic deformability of individual PbSe nanocrystals during superlattice phase transitions, Y Wang and XX Peng and A Abelson and PH Xiao and C Qian and L Yu and C Ophus and P Ercius and LW Wang and M Law and HM Zheng, SCIENCE ADVANCES, 5, eaaw5623 (2019). (DOI: 10.1126/sciadv.aaw5623) (abstract)
Investigations on Forming Ether Coated Iron Nanoparticle Materials by First-Principle Calculations and Molecular Dynamic Simulations, JL Sun and SX Hui and PG Liu and RC Sun and MJ Wang, COATINGS, 9, 395 (2019). (DOI: 10.3390/coatings9060395) (abstract)
A Versatile and Efficient Voxelization-Based Meshing Algorithm of Multiple Phases, M Chouchane and A Rucci and AA Franco, ACS OMEGA, 4, 11141-11144 (2019). (DOI: 10.1021/acsomega.9b01279) (abstract)
Fast and Accurate Artificial Neural Network Potential Model for MAPbI(3) Perovskite Materials, HA Chen and CW Pao, ACS OMEGA, 4, 10950-10959 (2019). (DOI: 10.1021/acsomega.9b00378) (abstract)
Dissipative Particle Dynamics Simulations of a Protein-Directed Self- Assembly of Nanoparticles, CH Li and XW Fu and WH Zhong and J Liu, ACS OMEGA, 4, 10216-10224 (2019). (DOI: 10.1021/acsomega.9b01078) (abstract)
Machine Learning Enabled Prediction of Mechanical Properties of Tungsten Disulfide Monolayer, XY Wang and D Han and Y Hong and HY Sun and JZ Zhang and JC Zhang, ACS OMEGA, 4, 10121-10128 (2019). (DOI: 10.1021/acsomega.9b01087) (abstract)
Tensile and Interfacial Loading Characteristics of Boron Nitride-Carbon Nanosheet Reinforced Polymer Nanocomposites, V Vijayaraghavan and LC Zhang, POLYMERS, 11, 1075 (2019). (DOI: 10.3390/polym11061075) (abstract)
Influence of Branching on the Configurational and Dynamical Properties of Entangled Polymer Melts, A Chremos and JF Douglas, POLYMERS, 11, 1045 (2019). (DOI: 10.3390/polym11061045) (abstract)
Unsymmetry of Tension and Compression in Titanium Single-crystal Nanopillars Based on Molecular Dynamics Simulation, P Li and Q Chu and SL Yan and XH Ji and KM Xue, RARE METAL MATERIALS AND ENGINEERING, 48, 1835-1840 (2019). (abstract)
Data-based modeling of gas-surface interaction in rarefied gas flow simulations, N Andric and DW Meyer and P Jenny, PHYSICS OF FLUIDS, 31, 067109 (2019). (DOI: 10.1063/1.5094768) (abstract)
Study of Electric Field-Induced Evaporation Like Process and Nucleation in Nanoscale, MB Darshan and P Agarwal and D Indana and S Datta and R Kumar and AK Das, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 141, 062404 (2019). (DOI: 10.1115/1.4043301) (abstract)
Ultrasmall diamond nanoparticles with unusual incompressibility, M Popov and V Churkin and D Ovsyannikov and A Khabibrakhmanov and A Kirichenko and E Skryleva and Y Parkhomenko and M Kuznetsov and S Nosulchin and P Sorokin and S Terentiev and V Blank, DIAMOND AND RELATED MATERIALS, 96, 52-57 (2019). (DOI: 10.1016/j.diamond.2019.04.033) (abstract)
Defect and temperature effects on the mechanical properties of kaolinite: a molecular dynamics study, H Yang and ZF Han and J Hu and MC He, CLAY MINERALS, 54, 153-159 (2019). (DOI: 10.1180/clm.2019.22) (abstract)
Numerical analysis of heat removal from gas phase clusters during condensation of Cu nanoparticles under Ar atmosphere, VJ Jalal and OG Abdullah and SS Abdulkareem, RESULTS IN PHYSICS, 13, 102287 (2019). (DOI: 10.1016/j.rinp.2019.102287) (abstract)
Predicting three-dimensional genome organization with chromatin states, YF Qi and B Zhang, PLOS COMPUTATIONAL BIOLOGY, 15, e1007024 (2019). (DOI: 10.1371/journal.pcbi.1007024) (abstract)
Integrative modeling of the HIV-1 ribonucleoprotein complex, DS Goodsell and A Jewett and AJ Olson and S Forli, PLOS COMPUTATIONAL BIOLOGY, 15, e1007150 (2019). (DOI: 10.1371/journal.pcbi.1007150) (abstract)
Thermal Conductivity of Metal-Coated Tri-Walled Carbon Nanotubes in the Presence of Vacancies-Molecular Dynamics Simulations, RS Dhumal and D Bommidi and I Salehinia, NANOMATERIALS, 9, 809 (2019). (DOI: 10.3390/nano9060809) (abstract)
On the Influence of Loading Order in Nanostructural Fatigue Crack Propagation in BCC Iron-A Molecular Dynamics Study, M Ladinek and T Hofer, METALS, 9 (2019). (DOI: 10.3390/met9060684) (abstract)
Designing heterogeneous hierarchical material systems: a holistic approach to structural and materials design, E Ryan and ZA Pollard and QT Ha and A Roshandelpoor and P Vakili and JL Goldfarb, MRS COMMUNICATIONS, 9, 628-636 (2019). (DOI: 10.1557/mrc.2019.60) (abstract)
Atomistic Investigation of Mixed-Gas Separation in a Fluorinated Polyimide Membrane, RC Dutta and SK Bhatia, ACS APPLIED POLYMER MATERIALS, 1, 1359-1371 (2019). (DOI: 10.1021/acsapm.9b00146) (abstract)
The structure-activity relationship of Fe nanoparticles in CO adsorption and dissociation by reactive molecular dynamics simulations, K Lu and CF Huo and YR He and WP Guo and Q Peng and Y Yang and YW Li and XD Wen, JOURNAL OF CATALYSIS, 374, 150-160 (2019). (DOI: 10.1016/j.jcat.2019.04.010) (abstract)
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Spurious violation of the Stokes-Einstein-Debye relation in supercooled water, T Kawasaki and K Kim, SCIENTIFIC REPORTS, 9, 8118 (2019). (DOI: 10.1038/s41598-019-44517-4) (abstract)
Constructing a three-dimensional graphene structure via bonding layers by ion beam irradiation, MA Abdol and S Sadeghzadeh and M Jalaly and MM Khatibi, SCIENTIFIC REPORTS, 9, 8127 (2019). (DOI: 10.1038/s41598-019-44697-z) (abstract)
A Simple Approach to Atomic Structure Characterization for Machine Learning of Grain Boundary Structure-Property Models, BD Snow and DD Doty and OK Johnson, FRONTIERS IN MATERIALS, 6, 120 (2019). (DOI: 10.3389/fmats.2019.00120) (abstract)
Microstructural origin of compressive in situ stresses in electron-gun- evaporated silica thin films, S Gelin and D Poinot and S Chatel and PJ Calba and A Lemaitre, PHYSICAL REVIEW MATERIALS, 3, 055608 (2019). (DOI: 10.1103/PhysRevMaterials.3.055608) (abstract)
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Data-driven material models for atomistic simulation, MA Wood and MA Cusentino and BD Wirth and AP Thompson, PHYSICAL REVIEW B, 99, 184305 (2019). (DOI: 10.1103/PhysRevB.99.184305) (abstract)
Accelerating AIREBO: Navigating the Journey from Legacy to High- Performance Code, M Hohnerbach and P Bientinesi, JOURNAL OF COMPUTATIONAL CHEMISTRY, 40, 1471-1482 (2019). (DOI: 10.1002/jcc.25796) (abstract)
Analytical interatomic bond-order potential for simulations of oxygen defects in iron, J Byggmastar and M Nagel and K Albe and KOE Henriksson and K Nordlund, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 215401 (2019). (DOI: 10.1088/1361-648X/ab0931) (abstract)
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Confined Water-Assistant Thermal Response of a Graphene Oxide Heterostructure and Its Enabled Mechanical Sensors for Load Sensing and Mode Differentiation, Y Gao and Y Zhang and BX Xu, ACS APPLIED MATERIALS & INTERFACES, 11, 19596-19604 (2019). (DOI: 10.1021/acsami.9b02629) (abstract)
One-step annealing optimizes strength-ductility tradeoff in pearlitic steel wires, L Xiang and LW Liang and YJ Wang and Y Chen and HY Wang and LH Dai, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 757, 1-13 (2019). (DOI: 10.1016/j.msea.2019.04.086) (abstract)
Multiscale poromechanics of wet cement paste, TT Zhou and K Ioannidou and FJ Ulm and MZ Bazant and RJM Pellenq, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 116, 10652-10657 (2019). (DOI: 10.1073/pnas.1901160116) (abstract)
Elucidation of the pressure induced amorphization of tetrahydrofuran clathrate hydrate, PHBB Carvalho and A Mace and CL Bull and NP Funnell and CA Tulk and O Andersson and U Haussermann, JOURNAL OF CHEMICAL PHYSICS, 150, 204506 (2019). (DOI: 10.1063/1.5083958) (abstract)
Modeling grain boundary and surface segregation in multicomponent high- entropy alloys, P Wynblatt and D Chatain, PHYSICAL REVIEW MATERIALS, 3, 054004 (2019). (DOI: 10.1103/PhysRevMaterials.3.054004) (abstract)
Stability of heteroepitaxial coherent growth modes on nanowire radial surfaces, T Riedl and JKN Lindner, PHYSICAL REVIEW MATERIALS, 3, 053403 (2019). (DOI: 10.1103/PhysRevMaterials.3.053403) (abstract)
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Comb and Bottlebrush Graft Copolymers in a Melt, HY Liang and ZL Wang and SS Sheiko and AV Dobrynin, MACROMOLECULES, 52, 3942-3950 (2019). (DOI: 10.1021/acs.macromol.9b00611) (abstract)
High-energy ion impacts into the sulfur-bearing ice surface of Europa: an atomistic study of chemical transformations, C Anders and HM Urbassek, ASTRONOMY & ASTROPHYSICS, 625, A140 (2019). (DOI: 10.1051/0004-6361/201935367) (abstract)
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Resonant phonon modes in fullerene functionalized graphene lead to large tunability of thermal conductivity without impacting the mechanical properties, A Giri and PE Hopkins, JOURNAL OF APPLIED PHYSICS, 125, 205102 (2019). (DOI: 10.1063/1.5094061) (abstract)
Structure-property relations characterizing the devitrification of Ni- Zr glassy alloy thin films, D Bhattacharya and S Rayaprol and K Ali and TVC Rao and PSR Krishna and RB Tokas and S Singh and CL Prajapat and A Arya, JOURNAL OF APPLIED PHYSICS, 125, 205305 (2019). (DOI: 10.1063/1.5047261) (abstract)
Structural origin for vibration-induced accelerated aging and rejuvenation in metallic glasses, ZY Zhou and HL Peng and HB Yu, JOURNAL OF CHEMICAL PHYSICS, 150, 204507 (2019). (DOI: 10.1063/1.5094825) (abstract)
Application of the interface potential approach for studying wetting behavior within a molecular dynamics framework, K Jain and AJ Schultz and JR Errington, JOURNAL OF CHEMICAL PHYSICS, 150, 204118 (2019). (DOI: 10.1063/1.5096362) (abstract)
Anisotropic electrokinetic transport in channels modified with patterned polymer brushes, QQ Cao, SOFT MATTER, 15, 4132-4145 (2019). (DOI: 10.1039/c9sm00385a) (abstract)
Increasing the electrical conductivity of polymer nanocomposites under the external field by tuning nanofiller shape, YY Gao and F Qu and WC Wang and FZ Li and XY Zhao and LQ Zhang, COMPOSITES SCIENCE AND TECHNOLOGY, 176, 37-45 (2019). (DOI: 10.1016/j.compscitech.2019.03.025) (abstract)
Liquid-gas phase transition of Ar inside graphene nanobubbles on the graphite substrate, P Zhilyaev and E Iakovlev and I Akhatov, NANOTECHNOLOGY, 30, 215701 (2019). (DOI: 10.1088/1361-6528/ab061f) (abstract)
Energetics, kinetics and dynamics of self-interstitial clusters in bcc tungsten, JL Wang and BL He and W Song and WQ Dang, MOLECULAR SIMULATION, 45, 666-671 (2019). (DOI: 10.1080/08927022.2019.1578356) (abstract)
Non-equilibrium molecular dynamics study on radial thermal conductivity and thermal rectification of graphene, F Yousefi and M Shavikloo and M Mohammadi, MOLECULAR SIMULATION, 45, 646-651 (2019). (DOI: 10.1080/08927022.2019.1578354) (abstract)
Homochirality in biomineral suprastructures induced by assembly of single-enantiomer amino acids from a nonracemic mixture, WG Jiang and D Athanasiadou and SD Zhang and R Demichelis and KB Koziara and P Raiteri and V Nelea and WB Mi and JA Ma and JD Gale and MD McKee, NATURE COMMUNICATIONS, 10, 2318 (2019). (DOI: 10.1038/s41467-019-10383-x) (abstract)
Viscoelasticity of Short Polymer Liquids from Atomistic Simulations, A David and A De Nicola and U Tartaglino and G Milano and G Raos, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 166, B3246-B3256 (2019). (DOI: 10.1149/2.0371909jes) (abstract)
Statistical Analysis of Tri-Cresyl Phosphate Conversion on an Iron Oxide Surface Using Reactive Molecular Dynamics Simulations, A Khajeh and XL Hu and K Mohammadtabar and YK Shin and ACT van Duin and S Berkebile and A Martini, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 12886-12893 (2019). (DOI: 10.1021/acs.jpcc.9b02394) (abstract)
Sorption and Transport of Vapors in ZIF-11: Adsorption, Diffusion, and Linker Flexibility, BR Pimentel and ML Jue and EK Zhou and RJ Verploegh and J Leisen and DS Sholl and RP Lively, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 12862-12870 (2019). (DOI: 10.1021/acs.jpcc.9b02192) (abstract)
Tuning Solvent Miscibility: A Fundamental Assessment on the Example of Induced Methanol/n-Dodecane Phase Separation, R Macchieraldo and S Gehrke and NK Batchu and B Kirchner and K Binnemans, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 4400-4407 (2019). (DOI: 10.1021/acs.jpcb.9b00839) (abstract)
Temperature-Controlled Liquid-Liquid Phase Separation of Disordered Proteins, GL Dignon and WW Zheng and YC Kim and J Mittal, ACS CENTRAL SCIENCE, 5, 821-830 (2019). (DOI: 10.1021/acscentsci.9b00102) (abstract)
Tunable Thermal Energy Transport across Diamond Membranes and Diamond- Si Interfaces by Nanoscale Graphoepitaxy, Z Cheng and TY Bai and JL Shi and TL Feng and YK Wang and M Mecklenburg and C Li and KD Hobart and TI Feygelson and MJ Tadjer and BB Pate and BM Foley and L Yates and ST Pantelides and BA Cola and M Goorsky and S Graham, ACS APPLIED MATERIALS & INTERFACES, 11, 18517-18527 (2019). (DOI: 10.1021/acsami.9b02234) (abstract)
Indications of Phonon Hydrodynamics in Telescopic Silicon Nanowires, C Melis and R Rurali and X Cartoixa and FX Alvarez, PHYSICAL REVIEW APPLIED, 11, 054059 (2019). (DOI: 10.1103/PhysRevApplied.11.054059) (abstract)
Molecular Simulation Study on the Volume Swelling and the Viscosity Reduction of n-Alkane/CO2 Systems, CCG Li and H Pu and JLXJ Zhao, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 58, 8871-8877 (2019). (DOI: 10.1021/acs.iecr.9b01268) (abstract)
Pro-Nifuroxazide Self-Assembly Leads to Triggerable Nanomedicine for Anti-cancer Therapy, SK Misra and Z Wu and F Ostadhossein and M Ye and K Boateng and K Schulten and E Tajkhorshid and DPJ Pan, ACS APPLIED MATERIALS & INTERFACES, 11, 18074-18089 (2019). (DOI: 10.1021/acsami.9b01343) (abstract)
On the interaction of hyaluronic acid with synovial fluid lipid membranes, P Smith and RM Ziolek and E Gazzarrini and DM Owen and CD Lorenz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 9845-9857 (2019). (DOI: 10.1039/c9cp01532a) (abstract)
Transient phase transitions in single-crystal coppers under ultrafast lasers induced shock compression: A molecular dynamics study, QL Xiong and T Kitamura and ZH Li, JOURNAL OF APPLIED PHYSICS, 125, 194302 (2019). (DOI: 10.1063/1.5088371) (abstract)
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Effects of different types of defects on ignition mechanisms in shocked beta-cyclotetramethylene tetranitramine crystals: A molecular dynamics study based on ReaxFF-lg force field, XN Huang and ZQ Qiao and XG Dai and KL Zhang and M Li and G Pei and YS Wen, JOURNAL OF APPLIED PHYSICS, 125, 195101 (2019). (DOI: 10.1063/1.5086916) (abstract)
An experimental and computational study of high speed two-particle impacts of Ag nanoparticles, TV Chitrakar and GJJ Noiseau and JW Keto and MF Becker and D Kovar, JOURNAL OF APPLIED PHYSICS, 125, 195104 (2019). (DOI: 10.1063/1.5063345) (abstract)
Molecular dynamics simulation study of linear, bottlebrush, and star- like amphiphilic block polymer assembly in solution, MG Wessels and A Jayaraman, SOFT MATTER, 15, 3987-3998 (2019). (DOI: 10.1039/c9sm00375d) (abstract)
Effects of droplet size and surfactants on anchoring in liquid crystal nanodroplets, Z Sumer and A Striolo, SOFT MATTER, 15, 3914-3922 (2019). (DOI: 10.1039/c9sm00291j) (abstract)
Insights into how the aqueous environment influences the kinetics and mechanisms of heterogeneously-catalyzed COH* and CH3OH* dehydrogenation reactions on Pt(111), CJ Bodenschatz and TJ Xie and XH Zhang and RB Getman, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 9895-9904 (2019). (DOI: 10.1039/c9cp00824a) (abstract)
Rate constants in spatially inhomogeneous systems, AJ Schile and DT Limmer, JOURNAL OF CHEMICAL PHYSICS, 150, 191102 (2019). (DOI: 10.1063/1.5092837) (abstract)
Flow of water through carbon nanotubes predicted by different atomistic water models, J Losey and SK Kannam and BD Todd and RJ Sadus, JOURNAL OF CHEMICAL PHYSICS, 150, 194501 (2019). (DOI: 10.1063/1.5086054) (abstract)
A molecular dynamics study on the wettability of graphene-based silicon dioxide (glass) surface, A Mabudi and M Noaparast and M Gharabaghi and VR Vasquez, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 569, 43-51 (2019). (DOI: 10.1016/j.colsurfa.2019.02.028) (abstract)
Specific heat capacity enhancement studied in silica doped potassium nitrate via molecular dynamics simulation, S Engelmann and R Hentschke, SCIENTIFIC REPORTS, 9, 7606 (2019). (DOI: 10.1038/s41598-019-44132-3) (abstract)
Interface-inspired formulation and molecular-level perspectives on heat conduction and energy storage of nanofluids, I Carrillo-Berdugo and D Zorrilla and J Sanchez-Marquez and T Aguilar and JJ Gallardo and R Gomez-Villarejo and R Alcantara and C Fernandez-Lorenzo and J Navas, SCIENTIFIC REPORTS, 9, 7595 (2019). (DOI: 10.1038/s41598-019-44054-0) (abstract)
Continuum models for twisted bilayer graphene: Effect of lattice deformation and hopping parameters, F Guinea and NR Walet, PHYSICAL REVIEW B, 99, 205134 (2019). (DOI: 10.1103/PhysRevB.99.205134) (abstract)
Piezoelectricity and electrostriction in ferroelastic materials with polar twin boundaries and domain junctions, GM Lu and SZ Li and XD Ding and EKH Salje, APPLIED PHYSICS LETTERS, 114, 202901 (2019). (DOI: 10.1063/1.5092523) (abstract)
Theoretical study of interface thermodynamic properties of 1,3,5-triamino-2,4,6-trinitrobenzene based polymer bonded explosives, H Fan and GS He and ZJ Yang and FD Nie and PW Chen, ACTA PHYSICA SINICA, 68, 106201 (2019). (DOI: 10.7498/aps.68.20190075) (abstract)
Computational characterization of the structural and mechanical properties of nanoporous titania, ZW Xu and L Zhang and L Wang and J Zuo and ML Yang, RSC ADVANCES, 9, 15298-15306 (2019). (DOI: 10.1039/c9ra02298h) (abstract)
The origin of negative charging in amorphous Al2O3 films: the role of native defects, OA Dicks and J Cottom and AL Shluger and VV Afanas'ev, NANOTECHNOLOGY, 30, 205201 (2019). (DOI: 10.1088/1361-6528/ab0450) (abstract)
Mapping the structural diversity of C-60 carbon clusters and their infrared spectra, C Dubosq and C Falvo and F Calvo and M Rapacioli and P Parneix and T Pino and A Simon, ASTRONOMY & ASTROPHYSICS, 625, L11 (2019). (DOI: 10.1051/0004-6361/201834943) (abstract)
Shear-driven motion of Mg {10(1)over-bar2} twin boundaries via disconnection terrace nucleation, growth, and coalescence, DE Spearot and L Capolungo and CN Tome, PHYSICAL REVIEW MATERIALS, 3, 053606 (2019). (DOI: 10.1103/PhysRevMaterials.3.053606) (abstract)
General Trend of a Negative Li Effective Charge in Ionic Liquid Electrolytes, N Molinari and JP Mailoa and B Kozinsky, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 2313-2319 (2019). (DOI: 10.1021/acs.jpclett.9b00798) (abstract)
Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M-2(dobdc) Metal-Organic Frameworks, VJ Witherspoon and R Mercado and E Braun and A Mace and J Bachman and JR Long and B Blumich and B Smit and JA Reimer, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 12286-12295 (2019). (DOI: 10.1021/acs.jpcc.9b01733) (abstract)
Translocation Dynamics of an Asymmetrically Charged Polymer through a Pore under the Influence of Different pH Conditions, B Ghosh and S Chaudhury, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 4318-4323 (2019). (DOI: 10.1021/acs.jpcb.8b12301) (abstract)
Boron Nitride Aerogels with Super-Flexibility Ranging from Liquid Nitrogen Temperature to 1000 degrees C, GY Li and MY Zhu and WB Gong and R Du and A Eychmuller and TT Li and WB Lv and XT Zhang, ADVANCED FUNCTIONAL MATERIALS, 29, 1900188 (2019). (DOI: 10.1002/adfm.201900188) (abstract)
An Analytical Bond Order Potential for Mg-H Systems, XW Zhou and S Kang and TW Heo and BC Wood and V Stavila and MD Allendorf, CHEMPHYSCHEM, 20, 1404-1411 (2019). (DOI: 10.1002/cphc.201800991) (abstract)
Transport property prediction and inhomogeneity analysis of supercritical n-Dodecane by molecular dynamics simulation, C Chen and X Jiang, FUEL, 244, 48-60 (2019). (DOI: 10.1016/j.fuel.2019.01.181) (abstract)
The effect of aqueous NaCl solution on methane hydrate nucleation and growth, DS Bai and ZY Wu and CJ Lin and D Zhou, FLUID PHASE EQUILIBRIA, 487, 76-82 (2019). (DOI: 10.1016/j.fluid.2019.01.008) (abstract)
Interface thermal transport of graphene-based intralayer heterostructures, S Li and ZX Guo and JW Ding, PHYSICA B-CONDENSED MATTER, 561, 164-169 (2019). (DOI: 10.1016/j.physb.2019.02.064) (abstract)
Effect of size, temperature and strain rate on dislocation density and deformation mechanisms in Cu nanowires, P Rohith and G Sainath and VS Srinivasan, PHYSICA B-CONDENSED MATTER, 561, 136-140 (2019). (DOI: 10.1016/j.physb.2019.03.003) (abstract)
Directed motion of a polyelectrolyte micelle along tethered chains of oppositely charged polyelectrolyte brush, K Miliou and LN Gergidis and C Vlahos, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 57, 621-631 (2019). (DOI: 10.1002/polb.24818) (abstract)
Water structure and mobility in acrylamide copolymer glycohydrogels with galactose and siloxane pendant groups, AL Fogel and A Ravichandran and S Mani and B Upadhyay and R Khare and SE Morgan, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 57, 584-597 (2019). (DOI: 10.1002/polb.24815) (abstract)
Fluorination effect in the volatility of imidazolium-based ionic liquids, ASMC Rodrigues and AM Fernandes and J Devemy and MC Gomes and LMNBF Santos, JOURNAL OF MOLECULAR LIQUIDS, 282, 385-391 (2019). (DOI: 10.1016/j.molliq.2019.03.024) (abstract)
Effect of water/carbon interaction strength on interfacial thermal resistance and the surrounding molecular nanolayer of CNT and graphene flake, F Jabbari and A Rajabpour and S Saedodin and S Wongwises, JOURNAL OF MOLECULAR LIQUIDS, 282, 197-204 (2019). (DOI: 10.1016/j.molliq.2019.03.003) (abstract)
Adsorption and Diffusion of Methane and Carbon Dioxide in Amorphous Regions of Cross-Linked Polyethylene: A Molecular Simulation Study, YF Yang and AKN Nair and SY Sun, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 58, 8426-8436 (2019). (DOI: 10.1021/acs.iecr.9b00690) (abstract)
Effects of ternary alloy additions on the microstructure of highly immiscible Cu alloys subjected to severe plastic deformation: An evaluation of the effective temperature model, N Verma and N Pant and JA Beach and J Ivanisenko and Y Ashkenazy and S Dillon and P Bellon and RS Averback, ACTA MATERIALIA, 170, 218-230 (2019). (DOI: 10.1016/j.actamat.2019.03.023) (abstract)
Quantitative linkage between the stress at dislocation channel - Grain boundary interaction sites and irradiation assisted stress corrosion crack initiation, DC Johnson and B Kuhr and D Farkas and GS Was, ACTA MATERIALIA, 170, 166-175 (2019). (DOI: 10.1016/j.actamat.2019.02.032) (abstract)
Geometrical and Chemical-Dependent Hydrolysis Mechanisms of Silicon Nanomembranes for Biodegradable Electronics, L Wang and Y Gao and FQ Dai and DY Kong and HC Wang and PC Sun and Z Shi and X Sheng and BX Xu and L Yin, ACS APPLIED MATERIALS & INTERFACES, 11, 18013-18023 (2019). (DOI: 10.1021/acsami.9b03546) (abstract)
Insight into the sodium migration mechanism of langbeinite-type Na2CrTi (PO4)(3) by atomic simulation, YX Luo and TJ Sun and M Shui and J Shu, MATERIALS CHEMISTRY AND PHYSICS, 233, 339-345 (2019). (DOI: 10.1016/j.matchemphys.2019.05.079) (abstract)
Molecular dynamics study on calcium aluminosilicate hydrate at elevated temperatures: Structure, dynamics and mechanical properties, JH Zhang and J Yang and DS Hou and QJ Ding, MATERIALS CHEMISTRY AND PHYSICS, 233, 276-287 (2019). (DOI: 10.1016/j.matchemphys.2019.05.020) (abstract)
Application of atomic stress to compute heat flux via molecular dynamics for systems with many-body interactions, D Surblys and H Matsubara and G Kikugawa and T Ohara, PHYSICAL REVIEW E, 99, 051301 (2019). (DOI: 10.1103/PhysRevE.99.051301) (abstract)
Role of the carbon source in the transformation of amorphous carbon to graphene during rapid thermal processing, XW Li and Y Zhou and XW Xu and AY Wang and KR Lee, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 9384-9390 (2019). (DOI: 10.1039/c9cp01305a) (abstract)
An adjustable permeation membrane up to the separation for multicomponent gas mixture, HF Ye and D Li and X Ye and YG Zheng and ZQ Zhang and HW Zhang and Z Chen, SCIENTIFIC REPORTS, 9, 7380 (2019). (DOI: 10.1038/s41598-019-43751-0) (abstract)
Multiscale Simulation of Morphology Evolution of Supported Pt Nanoparticles via Interfacial Control, CL Qiu and CX Zhao and X Sun and SW Deng and GL Zhuang and X Zhong and ZZ Wei and ZH Yao and JG Wang, LANGMUIR, 35, 6393-6402 (2019). (DOI: 10.1021/acs.langmuir.9b00129) (abstract)
Pinning-Depinning Mechanism of the Contact Line during Evaporation of Nanodroplets on Heated Heterogeneous Surfaces: A Molecular Dynamics Simulation, JJ Zhang and HB Huang and XY Lu, LANGMUIR, 35, 6356-6366 (2019). (DOI: 10.1021/acs.langmuir.9b00796) (abstract)
Machine Learning Applied to a Variable Charge Atomistic Model for Cu/Hf Binary Alloy Oxide Heterostructures, K Sasikumar and H Chan and B Narayanan and SKRS Sankaranarayanan, CHEMISTRY OF MATERIALS, 31, 3089-3102 (2019). (DOI: 10.1021/acs.chemmater.8b03969) (abstract)
Peculiarities in breakup and transport process of shock-induced ejecta with surrounding gas, FC Wu and YB Zhu and XZ Li and P Wang and Q Wu and HA Wu, JOURNAL OF APPLIED PHYSICS, 125, 185901 (2019). (DOI: 10.1063/1.5086542) (abstract)
An ab initio molecular dynamics study of the solvation structure and ultrafast dynamics of lithium salts in organic carbonates: A comparison between linear and cyclic carbonates, XL Zhang and DG Kuroda, JOURNAL OF CHEMICAL PHYSICS, 150, 184501 (2019). (DOI: 10.1063/1.5088820) (abstract)
Critical role of histone tail entropy in nucleosome unwinding, T Parsons and B Zhang, JOURNAL OF CHEMICAL PHYSICS, 150, 185103 (2019). (DOI: 10.1063/1.5085663) (abstract)
Dynamic recrystallization initiated by direct grain reorientation at high-angle grain boundary in -titanium, H Wang and QLL Bao and G Zhou and JK Qiu and Y Yang and YJ Ma and CGG Bai and DSS Xu and D Rugg and AJJ Huang and QM Hu and JF Lei and R Yang, JOURNAL OF MATERIALS RESEARCH, 34, 1608-1621 (2019). (DOI: 10.1557/jmr.2019.125) (abstract)
Fracture resistance of Cu/Nb metallic nanolayered composite, SX Huang and CZ Zhou, JOURNAL OF MATERIALS RESEARCH, 34, 1533-1541 (2019). (DOI: 10.1557/jmr.2019.115) (abstract)
Atomistic modeling of nanoscale plasticity in high-entropy alloys, ZH Aitken and V Sorkin and YW Zhang, JOURNAL OF MATERIALS RESEARCH, 34, 1509-1532 (2019). (DOI: 10.1557/jmr.2019.50) (abstract)
Microwave growth and tunable photoluminescence of nitrogen-doped graphene and carbon nitride quantum dots, SY Gu and CT Hsieh and YA Gandomi and JK Chang and J Li and JL Li and HA Zhang and Q Guo and KC Lau and R Pandey, JOURNAL OF MATERIALS CHEMISTRY C, 7, 5468-5476 (2019). (DOI: 10.1039/c9tc00233b) (abstract)
Charged nanoporous graphene membranes for water desalination, CT Nguyen and A Beskok, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 9483-9494 (2019). (DOI: 10.1039/c9cp01079c) (abstract)
Structure and proton conduction in sulfonated poly(ether ether ketone) semi-permeable membranes: a multi-scale computational approach, J Molina and JJ de Pablo and JP Hernandez-Ortiz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 9362-9375 (2019). (DOI: 10.1039/c9cp00598f) (abstract)
Ionized water confined in graphene nanochannels, BRH de Aquino and H Ghorbanfekr-Kalashami and M Neek-Amal and FM Peeters, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 9285-9295 (2019). (DOI: 10.1039/c9cp00075e) (abstract)
Mechanical properties of molybdenum diselenide revealed by molecular dynamics simulation and support vector machine, XY Wang and Y Hong and M Wang and GM Xin and YA Yue and JC Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 9159-9167 (2019). (DOI: 10.1039/c8cp07881e) (abstract)
Cohesive and adhesive properties of crosslinked semiflexible biopolymer networks, Y Zhang and EP DeBenedictis and S Keten, SOFT MATTER, 15, 3807-3816 (2019). (DOI: 10.1039/c8sm02277a) (abstract)
Stability of binary colloidal crystals immersed in a cholesteric liquid crystal, S Changizrezaei and C Denniston, PHYSICAL REVIEW E, 99, 052701 (2019). (DOI: 10.1103/PhysRevE.99.052701) (abstract)
On the feasibility of bifunctional hydrogen oxidation on Ni and NiCu surfaces, D Salmazo and MF Juarez and AG Oshchepkov and OV Cherstiouk and A Bonnefont and SA Shermukhamedov and RR Nazmutdinov and W Schmickler and ER Savinova, ELECTROCHIMICA ACTA, 305, 452-458 (2019). (DOI: 10.1016/j.electacta.2019.03.030) (abstract)
Plectoneme dynamics and statistics in braided polymers, G Forte and M Caraglio and D Marenduzzo and E Orlandini, PHYSICAL REVIEW E, 99, 052503 (2019). (DOI: 10.1103/PhysRevE.99.052503) (abstract)
Adhesive wear mechanisms in the presence of weak interfaces: Insights from an amorphous model system, T Brink and JF Molinari, PHYSICAL REVIEW MATERIALS, 3, 053604 (2019). (DOI: 10.1103/PhysRevMaterials.3.053604) (abstract)
Orientation and grain-boundary dependence of shock-induced plasticity and transformation in nanocrystalline Ti, L Wang and B Li and XL Deng and WR Jian and M Shang and L Deng and XM Zhang and JF Tang and WY Hu, PHYSICAL REVIEW B, 99, 174103 (2019). (DOI: 10.1103/PhysRevB.99.174103) (abstract)
Structure of Hydrated Kaolinite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal-O-H Angle Bending Terms, M Pouvreau and JA Greathouse and RT Cygan and AG Kalinichev, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 11628-11638 (2019). (DOI: 10.1021/acs.jpcc.9b00514) (abstract)
Sensitivity of SiC Grain Boundaries to Oxidation, C Liu and JQ Xi and I Szlufarska, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 11546-11554 (2019). (DOI: 10.1021/acs.jpcc.9b00068) (abstract)
Janus Dimers at Liquid-Liquid Interfaces, M Borowko and E Slyk and S Sokolowski and T Staszewski, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 4139-4147 (2019). (DOI: 10.1021/acs.jpcb.9b02467) (abstract)
Molecular Modeling of Complex Cross-Linked Networks of PEGDA Nanogels, SJ Rukmani and P Lin and JS Andrew and CM Colina, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 4129-4138 (2019). (DOI: 10.1021/acs.jpcb.9b01622) (abstract)
Structure and Dynamics in Amino Acid Choline-Based Ionic Liquids: A Combined QTAIM, NCI, DFT, and Molecular Dynamics Study, M Moosavi and N Banazadeh and M Torkzadeh, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 4070-4084 (2019). (DOI: 10.1021/acs.jpcb.9b01799) (abstract)
Triazolium-Based Ionic Liquids: A Novel Class of Cellulose Solvents, M Brehm and M Pulst and J Kressler and D Sebastiani, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 3994-4003 (2019). (DOI: 10.1021/acs.jpcb.8b12082) (abstract)
Toward Phase and Catalysis Control: Tracking the Formation of Intermetallic Nanoparticles at Atomic Scale, T Ma and S Wang and MD Chen and RV Maligal-Ganesh and LL Wang and DD Johnson and MJ Kramer and WY Huang and L Zhou, CHEM, 5, 1235-1247 (2019). (DOI: 10.1016/j.chempr.2019.02.026) (abstract)
Size Effects on the Mechanical Properties of Nanoporous Graphene Networks, DM Tang and CL Ren and L Zhang and Y Tao and P Zhang and W Lv and XL Jia and XJ Jiang and GM Zhou and T Ohmura and P Huai and F Li and Y Bando and D Golberg and QH Yang, ADVANCED FUNCTIONAL MATERIALS, 29, 1900311 (2019). (DOI: 10.1002/adfm.201900311) (abstract)
How Size and Aggregation of Ice-Binding Proteins Control Their Ice Nucleation Efficiency, YQ Qiu and A Hudait and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 141, 7439-7452 (2019). (DOI: 10.1021/jacs.9b01854) (abstract)
Computational Modeling of Realistic Cell Membranes, SJ Marrink and V Corradi and PCT Souza and HI Ingolfsson and DP Tieleman and MSP Sansom, CHEMICAL REVIEWS, 119, 6184-6226 (2019). (DOI: 10.1021/acs.chemrev.8b00460) (abstract)
Crystallization of cross-linked polyethylene by molecular dynamics simulation, A Paajanen and J Vaari and T Verho, POLYMER, 171, 80-86 (2019). (DOI: 10.1016/j.polymer.2019.03.040) (abstract)
Benzo-Fused Periacenes or Double Helicenes? Different Cyclodehydrogenation Pathways on Surface and in Solution, QG Zhong and YB Hu and KF Niu and HM Zhang and B Yang and D Ebeling and J Tschakert and T Cheng and A Schirmeisen and A Narita and K Mullen and LF Chi, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 141, 7399-7406 (2019). (DOI: 10.1021/jacs.9b01267) (abstract)
Dehydration impeding ionic conductance through two-dimensional angstrom-scale slits, YZ Yu and JC Fan and J Xia and YB Zhu and HA Wu and FC Wang, NANOSCALE, 11, 8449-8457 (2019). (DOI: 10.1039/c9nr00317g) (abstract)
Fluid release pressure for nanochannels: the Young-Laplace equation using the effective contact angle, JW Mo and JJ Sha and DK Li and ZG Li and YF Chen, NANOSCALE, 11, 8408-8415 (2019). (DOI: 10.1039/c8nr08987f) (abstract)
Receptor-Ligand Rebinding Kinetics in Confinement, A Erbas and MO de la Cruz and JF Marko, BIOPHYSICAL JOURNAL, 116, 1609-1624 (2019). (DOI: 10.1016/j.bpj.2019.02.033) (abstract)
Role of electrons in collision cascades in solids. II. Molecular dynamics, A Tamm and M Caro and A Caro and AA Correa, PHYSICAL REVIEW B, 99, 174302 (2019). (DOI: 10.1103/PhysRevB.99.174302) (abstract)
Role of electrons in collision cascades in solids. I. Dissipative model, M Caro and A Tamm and AA Correa and A Caro, PHYSICAL REVIEW B, 99, 174301 (2019). (DOI: 10.1103/PhysRevB.99.174301) (abstract)
A molecular dynamics study of Young's modulus of multilayer graphene, T Zhong and JB Li and KW Zhang, JOURNAL OF APPLIED PHYSICS, 125, 175110 (2019). (DOI: 10.1063/1.5091753) (abstract)
Superionic UO2: A model anharmonic crystalline material, H Zhang and XY Wang and A Chremos and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 150, 174506 (2019). (DOI: 10.1063/1.5091042) (abstract)
Constructing surface models of silicate glasses using molecular dynamics to understand the effect of pH on the hydration properties, RJ Stewart and S Goyal and SH Lee and A Rammohan and HH Park and K Min and E Cho and H Heinz, JOURNAL OF CHEMICAL PHYSICS, 150, 174703 (2019). (DOI: 10.1063/1.5084334) (abstract)
The multi-dimensional generalized Langevin equation for conformational motion of proteins, HS Lee and SH Ahn and EF Darve, JOURNAL OF CHEMICAL PHYSICS, 150, 174113 (2019). (DOI: 10.1063/1.5055573) (abstract)
Using hydrogenated and perfluorinated gases to probe the interactions and structure of fluorinated ionic liquids, LF Lepre and L Pison and I Otero and A Gautier and J Devemy and P Husson and AAH Padua and MC Gomes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 8865-8873 (2019). (DOI: 10.1039/c9cp00593e) (abstract)
Topological generalization of the rigid-nonrigid transition in soft- sphere and hard-sphere fluids, TJ Yoon and MY Ha and WB Lee and YW Lee and EA Lazar, PHYSICAL REVIEW E, 99, 052603 (2019). (DOI: 10.1103/PhysRevE.99.052603) (abstract)
Mechanism of negative strain rate sensitivity in metallic glass film, BP Sahu and A Dutta and R Mitra, JOURNAL OF ALLOYS AND COMPOUNDS, 784, 488-499 (2019). (DOI: 10.1016/j.jallcom.2019.01.024) (abstract)
Effect of rough inner wall of nanochannel on fluid flow behavior, T Mei and ZX Chen and L Yang and K Wang and RC Miao, ACTA PHYSICA SINICA, 68, 094701 (2019). (DOI: 10.7498/aps.68.20181956) (abstract)
Molecular dynamics study on the effect of salt environment on interfacial structure, stress, and adhesion of carbon fiber/epoxy interface, LH Tam and L He and C Wu, COMPOSITE INTERFACES, 26, 431-447 (2019). (DOI: 10.1080/09276440.2018.1506901) (abstract)
Multiscale modelling approach to determine the specific heat of cementitious materials, F Bernard and J Fu and S Kamali-Bernard, EUROPEAN JOURNAL OF ENVIRONMENTAL AND CIVIL ENGINEERING, 23, 535-551 (2019). (DOI: 10.1080/19648189.2018.1443157) (abstract)
Structural evolution and dislocation behaviour study during nanoindentation of Mo20W20Co20Ta20Zr20 high entropy alloy coated Ni single crystal using molecular dynamic simulation, DK Mishra and M Meraj and SK BadJena and S Pal, MOLECULAR SIMULATION, 45, 572-584 (2019). (DOI: 10.1080/08927022.2019.1566606) (abstract)
Molecular dynamics study of bimetallic Fe-Cu Janus nanoparticles formation by electrical explosion of wires, AA Tsukanov and AS Lozhkomoev and MI Lerner and I Gotman and EY Gutmanas and SG Psakhie, PHILOSOPHICAL MAGAZINE, 99, 1121-1138 (2019). (DOI: 10.1080/14786435.2019.1575996) (abstract)
Effects of Side Chain Length on the Structure, Oxygen Transport and Thermal Conductivity for Perfluorosulfonic Acid Membrane: Molecular Dynamics Simulation, LH Fan and FQ Xi and XY Wang and J Xuan and K Jiao, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 166, F511-F518 (2019). (DOI: 10.1149/2.0791908jes) (abstract)
Chiral Gay-Berne model for molecular dynamics computer simulations, L Querciagrossa and S Orlandi and M Ricci and A Arcioni and R Berardi, MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 684, 66-81 (2019). (DOI: 10.1080/15421406.2019.1581711) (abstract)
Frequency-Dependent Dielectric Polarizability of Flexible Polyelectrolytes in Electrolyte Solution: A Dissipative Particle Dynamics Simulation, G Jung and S Kasper and F Schmid, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 166, B3194-B3202 (2019). (DOI: 10.1149/2.0231909jes) (abstract)
Multi-ion Conduction in Li3OCl Glass Electrolytes, HH Heenen and J Voss and C Scheurer and K Reuter and AC Luntz, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 2264-2269 (2019). (DOI: 10.1021/acs.jpclett.9b00500) (abstract)
Effect of Functional and Electron Correlation on the Structure and Spectroscopy of the Al2O3(001)-H2O Interface, MJ DelloStritto and SM Piontek and ML Klein and E Borguet, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 2031-2036 (2019). (DOI: 10.1021/acs.jpclett.9b00016) (abstract)
Connecting Theory with Experiment to Understand the Sintering Processes of Ag Nanoparticles, EZ da Silva and GM Faccin and TR Machado and NG Macedo and M de Assis and S Maya-Johnson and JC Sczancoski and J Andres and E Longo and MA San-Miguel, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 11310-11318 (2019). (DOI: 10.1021/acs.jpcc.9b02107) (abstract)
Effect of Microstructural Flexibility on Methane Flow in Kerogen Matrix by Molecular Dynamics Simulations, TH Wu and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 10874-10880 (2019). (DOI: 10.1021/acs.jpcc.8b12328) (abstract)
Molecular Dynamics Simulations of Ether-Modified Phosphonium Ionic Liquid Confined in between Planar and Porous Graphene Electrode Models, GFL Pereira and RG Pereira and M Salanne and LJA Siqueira, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 10816-10825 (2019). (DOI: 10.1021/acs.jpcc.9b01821) (abstract)
Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: IV. Temperature Dependence, CA Daly and C Allison and SA Corcelli, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 3797-3803 (2019). (DOI: 10.1021/acs.jpcb.9b01863) (abstract)
Using symmetry to elucidate the importance of stoichiometry in colloidal crystal assembly, NA Mahynski and E Pretti and VK Shen and J Mittal, NATURE COMMUNICATIONS, 10, 2028 (2019). (DOI: 10.1038/s41467-019-10031-4) (abstract)
Reactive molecular dynamics simulation of thermal decomposition for nano-AlH3/TNT and nano-AlH3/CL-20 composites, Z Mei and CF Li and FQ Zhao and SY Xu and XH Ju, JOURNAL OF MATERIALS SCIENCE, 54, 7016-7027 (2019). (DOI: 10.1007/s10853-019-03364-4) (abstract)
Influence of porosity and pore size on sputtering of nanoporous structures by low-energy Ar ions: Molecular dynamics study, AA Sycheva and EN Voronina and TV Rakhimova and AT Rakhimov, APPLIED SURFACE SCIENCE, 475, 1021-1032 (2019). (DOI: 10.1016/j.apsusc.2019.01.078) (abstract)
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A tribological application of the coarse-grained molecular dynamics simulation and its experimental verification, D Pan and CX Liu and XW Qi and YL Yang and XH Hao, TRIBOLOGY INTERNATIONAL, 133, 32-39 (2019). (DOI: 10.1016/j.triboint.2018.12.040) (abstract)
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Development of boron oxide potentials for computer simulations of multicomponent oxide glasses, L Deng and JC Du, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 102, 2482-2505 (2019). (DOI: 10.1111/jace.16082) (abstract)
Combined 3D thinning and greedy algorithm to approximate realistic particles with corrected mechanical properties, FL Yuan, GRANULAR MATTER, 21, 19 (2019). (DOI: 10.1007/s10035-019-0874-x) (abstract)
Study of subsurface damage of monocrystalline nickel in nanometric grinding with spherical abrasive grain, J Ren and MR Hao and GX Liang and SY Wang and M Lv, PHYSICA B-CONDENSED MATTER, 560, 60-66 (2019). (DOI: 10.1016/j.physb.2019.02.012) (abstract)
An Adaptive Multiscaling Approach for Reducing Computation Time in Simulations of Articulated Biopolymers, A Guy and A Bowling, JOURNAL OF COMPUTATIONAL AND NONLINEAR DYNAMICS, 14, 051007 (2019). (DOI: 10.1115/1.4042691) (abstract)
Lattice Green function methods for atomistic/continuum coupling: Theory and data-sparse implementation, M Hodapp and G Anciaux and WA Curtin, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 348, 1039-1075 (2019). (DOI: 10.1016/j.cma.2019.02.006) (abstract)
The effects of encapsulation on damage to molecules by electron radiation, ST Skowron and SL Roberts and AN Khlobystov and E Besley, MICRON, 120, 96-103 (2019). (DOI: 10.1016/j.micron.2019.02.007) (abstract)
Modeling MesoBioNano systems with MBN Studio made easy, GB Sushko and IA Solov'yov and AV Solov'yov, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 88, 247-260 (2019). (DOI: 10.1016/j.jmgm.2019.02.003) (abstract)
Adsorption and diffusion of sulfur dioxide and nitrogen in single-wall carbon nanotubes, ZM Hu and H Xie and Q Wang and SY Chen, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 88, 62-70 (2019). (DOI: 10.1016/j.jmgm.2019.01.003) (abstract)
Insights into the design of carbon electrodes coming from lignocellulosic components pyrolysis with potential application in energy storage devices: A combined in silico and experimental study, J Muniz and ND Espinosa-Torres and A Guillen-Lopez and A Longoria and AK Cuentas-Gallegos and M Robles, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 139, 131-144 (2019). (DOI: 10.1016/j.jaap.2019.01.018) (abstract)
Thermal transport in silicene nanotubes: Effects of length, grain boundary and strain, M Khalkhali and F Khoeini and A Rajabpour, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 134, 503-510 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2019.01.074) (abstract)
Molecular dynamics simulation of thermal excitation-induced dispersion of carbon nanotubes, Z Liu and LX Ma and YZ Tang and Y He and YN Jiang and J Xu and H Chen, CHEMICAL PHYSICS LETTERS, 722, 104-109 (2019). (DOI: 10.1016/j.cplett.2019.02.048) (abstract)
Three-dimensional simulation study on the aggregation behavior and shear properties of magnetorheological fluid, PH Zhao and YZ Fu and HL Li and CY Zhang and YQ Liu, CHEMICAL PHYSICS LETTERS, 722, 74-79 (2019). (DOI: 10.1016/j.cplett.2019.02.042) (abstract)
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Dynamics of a terrestrial magma ocean under planetary rotation: A study in spherical geometry, C Maas and U Hansen, EARTH AND PLANETARY SCIENCE LETTERS, 513, 81-94 (2019). (DOI: 10.1016/j.epsl.2019.02.016) (abstract)
Molecular dynamics and micromechanics study of hygroelastic behavior in graphene oxide-epoxy nanocomposites, S Yang and S Kwon and MY Lee and M Cho, COMPOSITES PART B-ENGINEERING, 164, 425-436 (2019). (DOI: 10.1016/j.compositesb.2019.01.059) (abstract)
A new approach to modeling TiO2-x-based memristors using molecular dynamics simulation, N Rajabiyoun and T Karacali, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 125, 296 (2019). (DOI: 10.1007/s00339-019-2602-0) (abstract)
A molecular dynamics simulation of wear mechanism of diamond tool in nanoscale cutting of copper beryllium, A Sharma and D Datta and R Balasubramaniam, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 102, 731-745 (2019). (DOI: 10.1007/s00170-018-03246-0) (abstract)
Temperature-dependent phase transformation of ice-1h under ultrafast uniaxial compression: A molecular dynamics simulation, QY Yin and LL Hu and XQ Wu and KL Xiao and CG Huang, COMPUTATIONAL MATERIALS SCIENCE, 162, 340-348 (2019). (DOI: 10.1016/j.commatsci.2019.03.013) (abstract)
Fracture resistance of textured polycrystalline Zr: A simulation study, G Bertolino and M Ruda and D Farkas, COMPUTATIONAL MATERIALS SCIENCE, 162, 304-313 (2019). (DOI: 10.1016/j.commatsci.2019.02.033) (abstract)
Pressure-induced phase transformations in Fe-C: Molecular dynamics approach, HT Luu and N Gunkelmann, COMPUTATIONAL MATERIALS SCIENCE, 162, 295-303 (2019). (DOI: 10.1016/j.commatsci.2019.03.011) (abstract)
Atomistic simulations of energies for arbitrary grain boundaries. Part II: Statistical analysis of energies for tilt and twist grain boundaries, L Yang and CM Lai and SY Li, COMPUTATIONAL MATERIALS SCIENCE, 162, 268-276 (2019). (DOI: 10.1016/j.commatsci.2019.03.010) (abstract)
Spall damage in single crystal Al with helium bubbles under decaying shock loading via molecular dynamics study, TT Zhou and AM He and P Wang and JL Shao, COMPUTATIONAL MATERIALS SCIENCE, 162, 255-267 (2019). (DOI: 10.1016/j.commatsci.2019.02.019) (abstract)
Tetra-SiC - New allotrope of 2D silicon carbide, VV Hoang and NH Giang and TQ Dong and TTT Hanh, COMPUTATIONAL MATERIALS SCIENCE, 162, 236-244 (2019). (DOI: 10.1016/j.commatsci.2019.02.037) (abstract)
The inherent behavior of graphene flakes in water: A molecular dynamics study, P Solanky and V Sharma and K Ghatak and J Kashyap and D Datta, COMPUTATIONAL MATERIALS SCIENCE, 162, 140-147 (2019). (DOI: 10.1016/j.commatsci.2019.02.021) (abstract)
A multiscale study of the size-effect in nanoindentation of Au nanoparticles, S Roy and R Gatti and B Devincre and D Mordehai, COMPUTATIONAL MATERIALS SCIENCE, 162, 47-59 (2019). (DOI: 10.1016/j.commatsci.2019.02.013) (abstract)
Effect of interface strength on the mechanical behaviour of bio- inspired composites: A molecular dynamics study, S Mathiazhagan and S Anup, MECHANICS OF MATERIALS, 132, 93-100 (2019). (DOI: 10.1016/j.mechmat.2019.02.016) (abstract)
Effect of functionalization on the elastic behavior of graphene nanoplatelet-PE nanocomposites with interface consideration using a multiscale approach, A Singh and D Kumar, MECHANICS OF MATERIALS, 132, 18-30 (2019). (DOI: 10.1016/j.mechmat.2019.02.008) (abstract)
Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity, DJ Huggins and PC Biggin and MA Damgen and JW Essex and SA Harris and RH Henchman and S Khalid and A Kuzmanic and CA Laughton and J Michel and AJ Mulholland and E Rosta and MSP Sansom and MW van der Kamp, WILEY INTERDISCIPLINARY REVIEWS- COMPUTATIONAL MOLECULAR SCIENCE, 9, e1393 (2019). (DOI: 10.1002/wcms.1393) (abstract)
A study of surface diffusion of ternary (Cu-Ag-Zr) adatoms clusters for applications in thin film formation, M Imran and F Hussain and SS Hayat and RMA Khalil and T Munir and MA Sattar and A Rehman and MA Javid and SA Ahmad, SURFACE AND INTERFACE ANALYSIS, 51, 489-497 (2019). (DOI: 10.1002/sia.6608) (abstract)
An Overview of Molecular Modeling for Drug Discovery with Specific Illustrative Examples of Applications, M Aminpour and C Montemagno and JA Tuszynski, MOLECULES, 24, 1693 (2019). (DOI: 10.3390/molecules24091693) (abstract)
A method for controlling absolute pressures at the entrance and exit of a nanochannel/nanotube, WJ Zhou and JJ Wei and WQ Tao, MICROFLUIDICS AND NANOFLUIDICS, 23, 71 (2019). (DOI: 10.1007/s10404-019-2239-5) (abstract)
Simulation of migration and coalescence of helium bubbles in nickel, W Zhang and H Han and JX Dai and CL Ren and CB Wang and L Yan and HF Huang and ZY Zhu, JOURNAL OF NUCLEAR MATERIALS, 518, 48-53 (2019). (DOI: 10.1016/j.jnucmat.2019.02.023) (abstract)
Parallel Multistream Training of High-Dimensional Neural Network Potentials, A Singraber and T Morawietz and J Behler and C Dellago, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 3075-3092 (2019). (DOI: 10.1021/acs.jctc.8b01092) (abstract)
Threshold displacement energies and displacement cascades in 4H-SiC: Molecular dynamic simulations, WM Li and LL Wang and L Bian and FQ Dong and MX Song and JL Shao and SQ Jiang and H Guo, AIP ADVANCES, 9, 055007 (2019). (DOI: 10.1063/1.5093576) (abstract)
Experiments and Simulations of Complex Sugar-Based Coil-Brush Block Polymer Nanoassemblies in Aqueous Solution, M Dong and MG Wessels and JY Lee and L Su and H Wang and RA Letteri and Y Song and YN Lin and YC Chen and RC Li and DJ Pochan and A Jayaraman and KL Wooley, ACS NANO, 13, 5147-5162 (2019). (DOI: 10.1021/acsnano.8b08811) (abstract)
Analysis of medium-range order based on simulated segmented ring detector STEM-images: amorphous Si, S Hilke and J Kirschbaum and V Hieronymus-Schmidt and M Radek and H Bracht and G Wilde and M Peterlechner, ULTRAMICROSCOPY, 200, 169-179 (2019). (DOI: 10.1016/j.ultramic.2019.02.023) (abstract)
Experimental and theoretical studies on the mechanical and structural changes imposed by the variation of clay loading on poly(vinyl alcohol)/cloisite (R) 93A nanocomposites, L Kabalan and MM Zagho and MJ Al-Marri and MM Khader, JOURNAL OF VINYL & ADDITIVE TECHNOLOGY, 25, 172-181 (2019). (DOI: 10.1002/vnl.21650) (abstract)
A general hydrogen bonding definition based on three-dimensional spatial distribution functions and its extension to quantitative structural analysis of solutions and general intermolecular bonds, J Dockal and M Svoboda and M Lisal and F Moucka, JOURNAL OF MOLECULAR LIQUIDS, 281, 225-235 (2019). (DOI: 10.1016/j.molliq.2019.02.036) (abstract)
Simulating precursor steps for fibril formation in methylcellulose solutions, V Sethuraman and KD Dorfman, PHYSICAL REVIEW MATERIALS, 3, 055601 (2019). (DOI: 10.1103/PhysRevMaterials.3.055601) (abstract)
Hydrogen embrittlement in metallic nanowires, S Yin and GM Cheng and TH Chang and G Richter and Y Zhu and HJ Gao, NATURE COMMUNICATIONS, 10, 2004 (2019). (DOI: 10.1038/s41467-019-10035-0) (abstract)
Prediction of membrane separation efficiency for hydrophobic and hydrophilic proteins: A coarse-grained Brownian dynamics simulation study, YS Zhang and Y Zhang and MJ McCready and EJ Maginn, JOURNAL OF MOLECULAR MODELING, 25, 132 (2019). (DOI: 10.1007/s00894-019-3985-8) (abstract)
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Anisotropic mechanical behavior and auxeticity of penta-graphene: Molecular statics/molecular dynamics studies, S Winczewski and J Rybicki, CARBON, 146, 572-587 (2019). (DOI: 10.1016/j.carbon.2019.02.042) (abstract)
Interfacial failure boosts mechanical energy dissipation in carbon nanotube films under ballistic impact, SJ Wang and EL Gao and ZP Xu, CARBON, 146, 139-146 (2019). (DOI: 10.1016/j.carbon.2019.01.110) (abstract)
Nanoscale self-healing mechanisms in shape memory ceramics, N Zhang and MA Zaeem, NPJ COMPUTATIONAL MATERIALS, 5, 54 (2019). (DOI: 10.1038/s41524-019-0194-z) (abstract)
An assessment of models for flow-enhanced nucleation in an n-alkane melt by molecular simulation, DA Nicholson and GC Rutledge, JOURNAL OF RHEOLOGY, 63, 465-475 (2019). (DOI: 10.1122/1.5091945) (abstract)
Elucidation of the Carbon-Dominated, Chemically and Structurally Heterogeneous, Geopolymeric Material Nanostructure, G Pawar and H Huang, JOM, 71, 1673-1680 (2019). (DOI: 10.1007/s11837-019-03448-1) (abstract)
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Local Structure and Bonding of Carbon Nanothreads Probed by High- Resolution Transmission Electron Microscopy, SJ Juhl and T Wang and B Vermilyea and X Li and VH Crespi and JV Badding and N Alem, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 141, 6937-6945 (2019). (DOI: 10.1021/jacs.8b13405) (abstract)
Short-Range Structure of Amorphous Calcium Hydrogen Phosphate, BQ Lu and NA Garcia and DM Chevrier and P Zhang and P Raiteri and JD Gale and D Gebauer, CRYSTAL GROWTH & DESIGN, 19, 3030-3038 (2019). (DOI: 10.1021/acs.cgd.9b00274) (abstract)
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Sintering processes in direct ink write additive manufacturing: A mesoscopic modeling approach, F Abdeljawad and DS Bolintineanu and A Cook and H Brown-Shaklee and C DiAntonio and D Kammler and A Roach, ACTA MATERIALIA, 169, 60-75 (2019). (DOI: 10.1016/j.actamat.2019.01.011) (abstract)
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Formation and Nature of Carbon-Containing Tribofilms, HX Wu and AM Khan and B Johnson and K Sasikumar and YW Chung and QJ Wang, ACS APPLIED MATERIALS & INTERFACES, 11, 16139-16146 (2019). (DOI: 10.1021/acsami.8b22496) (abstract)
Multiconfigurational Coarse-Grained Molecular Dynamics, ME Sharp and FX Vazquez and JW Wagner and T Dannenhoffer-Lafage and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 3306-3315 (2019). (DOI: 10.1021/acs.jctc.8b01133) (abstract)
A Transferable, Multi-Resolution Coarse-Grained Model for Amorphous Silica Nanoparticles, AZ Summers and CR Iacovella and OM Cane and PT Cummings and C McCabe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 3260-3271 (2019). (DOI: 10.1021/acs.jctc.8b01269) (abstract)
Modeling the Structural and Thermal Properties of Loaded Metal-Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations, V Kapil and J Wieme and S Vandenbrande and A Lamaire and V Van Speybroeck and M Ceriotti, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 3237-3249 (2019). (DOI: 10.1021/acs.jctc.8b01297) (abstract)
Transferability of Local Density-Assisted Implicit Solvation Models for Homogeneous Fluid Mixtures, D Rosenberger and T Sanyal and MS Shell and NFA van der Vegt, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 2881-2895 (2019). (DOI: 10.1021/acs.jctc.8b01170) (abstract)
Dynamic Molecular Modeling and Experimental Approach of Fluorocarbon Surfactant-Functionalized SiO2 Nanoparticles for Gas-Wettability Alteration on Sandstones, I Moncayo-Riascos and CA Franco and FB Cortes, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 64, 1860-1872 (2019). (DOI: 10.1021/acs.jced.8b00910) (abstract)
Investigating the jamming of particles in a three-dimensional fluid- driven flow via coupled CFD-DEM simulations, HL Sun and SL Xu and XD Pan and L Shi and XY Geng and YQ Cai, INTERNATIONAL JOURNAL OF MULTIPHASE FLOW, 114, 140-153 (2019). (DOI: 10.1016/j.ijmultiphaseflow.2019.01.017) (abstract)
A critical analysis of the X-ray diffraction intensities in concentrated multicomponent alloys, R Naorem and A Gupta and S Mantri and G Sethi and KV ManiKrishna and R Pala and K Balani and A Subramaniam, INTERNATIONAL JOURNAL OF MATERIALS RESEARCH, 110, 393-405 (2019). (DOI: 10.3139/146.111762) (abstract)
Free radical polymerization simulation and molecular entanglement effect on large deformation behavior, J Jung and C Park and GJ Yun, EUROPEAN POLYMER JOURNAL, 114, 223-233 (2019). (DOI: 10.1016/j.eurpolymj.2019.02.042) (abstract)
Angara interconnect makes GPU-based Desmos supercomputer an efficient tool for molecular dynamics calculations, V Stegailov and E Dlinnova and T Ismagilov and M Khalilov and N Kondratyuk and D Makagon and A Semenov and A Simonov and G Smirnov and A Timofeev, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 33, 507-521 (2019). (DOI: 10.1177/1094342019826667) (abstract)
Study on subsurface damage of wafer silicon containing through silicon via in thinning, YX Xu and MC Wang and FL Zhu and XJ Liu and YH Liu and LP He, EUROPEAN PHYSICAL JOURNAL PLUS, 134, 234 (2019). (DOI: 10.1140/epjp/i2019-12591-4) (abstract)
Conformational fluctuations of a DNA electrophoretically translocating through a nanopore under the action of a motor protein, HH Katkar and M Muthukumar, EUROPEAN PHYSICAL JOURNAL E, 42, 67 (2019). (DOI: 10.1140/epje/i2019-11830-y) (abstract)
Molecular Simulation Study on the Microscopic Structure and Mechanical Property of Defect-Containing sI Methane Hydrate, SY Cai and QZ Tang and S Tian and YY Lu and XC Gao, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 20, 2305 (2019). (DOI: 10.3390/ijms20092305) (abstract)
Nanocrystals in Molten Salts and Ionic Liquids: Experimental Observation of Ionic Correlations Extending beyond the Debye Length, V Kamysbayev and V Srivastava and NB Ludwig and OJ Borkiewicz and H Zhang and J Ilavsky and B Lee and KW Chapman and S Vaikuntanathan and DV Talapin, ACS NANO, 13, 5760-5770 (2019). (DOI: 10.1021/acsnano.9b01292) (abstract)
Anisotropic Fracture Dynamics Due to Local Lattice Distortions, GS Jung and SS Wang and Z Qin and S Zhou and M Danaie and AI Kirkland and MJ Buehler and JH Warner, ACS NANO, 13, 5693-5702 (2019). (DOI: 10.1021/acsnano.9b01071) (abstract)
Ultrafast Propulsion of Water Nanodroplets on Patterned Graphene, E Papadopoulou and CM Megaridis and JH Walther and P Koumoutsakos, ACS NANO, 13, 5465-5472 (2019). (DOI: 10.1021/acsnano.9b00252) (abstract)
Strain tolerance of two-dimensional crystal growth on curved surfaces, K Wang and AA Puretzky and ZL Hu and BR Srijanto and XF Li and N Gupta and H Yu and MK Tian and M Mahjouri-Samani and X Gao and A Oyedele and CM Rouleau and G Eres and BI Yakobson and M Yoon and K Xiao and DB Geohegan, SCIENCE ADVANCES, 5, eaav4028 (2019). (DOI: 10.1126/sciadv.aav4028) (abstract)
A unified picture of the covalent bond within quantum-accurate force fields: From organic molecules to metallic complexes' reactivity, A Lunghi and S Sanvito, SCIENCE ADVANCES, 5, eaaw2210 (2019). (DOI: 10.1126/sciadv.aaw2210) (abstract)
Anisotropy of Graphene Nanoflake Diamond Interface Frictional Properties, J Zhang and E Osloub and F Siddiqui and WX Zhang and T Ragab and C Basaran, MATERIALS, 12, 1425 (2019). (DOI: 10.3390/ma12091425) (abstract)
Reactivity of Different Crystalline Surfaces of C3S During Early Hydration by the Atomistic Approach, KMS Uddin and B Middendorf, MATERIALS, 12, 1514 (2019). (DOI: 10.3390/ma12091514) (abstract)
Structure-Property Relationships in Shape Memory Metallic Glass Composites, D Sopu and XD Yuan and F Moitzi and M Stoica and J Eckert, MATERIALS, 12, 1419 (2019). (DOI: 10.3390/ma12091419) (abstract)
The Nature of Interactions and UV-Induced Response within -Zirconium Phosphate Intercalation Compounds with Azobenzenes, A Koteja and J Matusik and K Luberda-Durnas and M Szczerba, MATERIALS, 12, 1436 (2019). (DOI: 10.3390/ma12091436) (abstract)
Shear-Transformation Zone Activation during Loading and Unloading in Nanoindentation of Metallic Glasses, KE Avila and S Kuchemann and IA Alhafez and HM Urbassek, MATERIALS, 12, 1477 (2019). (DOI: 10.3390/ma12091477) (abstract)
Free Energies of Catalytic Species Adsorbed to Pt(111) Surfaces under Liquid Solvent Calculated Using Classical and Quantum Approaches, XH Zhang and RS DeFever and S Sarupria and RB Getman, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 59, 2190-2198 (2019). (DOI: 10.1021/acs.jcim.9b00089) (abstract)
Deeplce: A Deep Neural Network Approach To Identify Ice and Water Molecules, M Fulford and M Salvalaglio and C Molteni, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 59, 2141-2149 (2019). (DOI: 10.1021/acs.jcim.9b00005) (abstract)
Developing a Transferable Coarse-Grained Model for the Prediction of Thermodynamic, Structural, and Mechanical Properties of Polyimides at Different Thermodynamic State Points, CC Hu and T Lu and HX Guo, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 59, 2009-2025 (2019). (DOI: 10.1021/acs.jcim.8b00887) (abstract)
Shock-Induced Hot Spot Formation and Spalling in 1,3,5-trinitroperhydro-1,3,5-triazine Containing a Cube Void, YP Zhang and H Liu and Z Yang and QK Li and YH He, ACS OMEGA, 4, 8031-8038 (2019). (DOI: 10.1021/acsomega.9b00589) (abstract)
Simulation and Experimental Research on Ultra-precision Turning of SiCp/Al Composites, JF Xiang and LJ Xie and X Hu and SY Huo and SQ Pang and XB Wang, RARE METAL MATERIALS AND ENGINEERING, 48, 1687-1696 (2019). (abstract)
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Using simulation to examine the effect of MPI message matching costs on application performance, S Levy and KB Ferreira and W Schonbein and RE Grant and MGF Dosanjh, PARALLEL COMPUTING, 84, 63-74 (2019). (DOI: 10.1016/j.parco.2019.02.008) (abstract)
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Thermodynamics of Helix formation in small peptides of varying length in vacuo, implicit solvent and explicit solvent: Comparison between AMBER force fields, ZX Sun and XH Wang, JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 18, 1950015 (2019). (DOI: 10.1142/S0219633619500159) (abstract)
Role of ionization fraction on the surface roughness, density, and interface mixing of the films deposited by thermal evaporation, dc magnetron sputtering, and HiPIMS: An atomistic simulation, M Kateb and H Hajihoseini and JT Gudmundsson and S Ingvarsson, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 37, 031306 (2019). (DOI: 10.1116/1.5094429) (abstract)
Comparison of Different Methods of Atomistic Simulation To Calculate the Temperature of Phase Transition Using the Example of Zirconium, IS Gordeev and SV Starikov, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 128, 747-753 (2019). (DOI: 10.1134/S1063776119040083) (abstract)
Effect of Angle, Temperature and Vacancy Defects on Mechanical Properties of PSI-Graphene, L Xie and TW Sun and CW He and HJ An and Q Qin and Q Peng, CRYSTALS, 9, 238 (2019). (DOI: 10.3390/cryst9050238) (abstract)
Isotopic Fractionation of Potassium by Diffusion in Methanol, JN Christensen and AE Hofmann and DJ DePaolo, ACS OMEGA, 4, 9497-9501 (2019). (DOI: 10.1021/acsomega.9b00690) (abstract)
The Formation and Evolution of Defects in Nanocrystalline Fe During Indentation: The Role of Twins in Pop-Ins, BR Kuhr and KE Aifantis, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 256 (2019). (DOI: 10.1002/pssb.201800370) (abstract)
Effects of material heterogeneity on self-rolling of strained membranes, C Chen and PF Song and FC Meng and PF Ou and GQ Lan and XY Liu and J Song, EXTREME MECHANICS LETTERS, 29, 100451 (2019). (DOI: 10.1016/j.eml.2019.100451) (abstract)
Singularity at the Point of Transition from Equilibrium to Metastable States of a Metallic Melt, GE Norman and VV Pisarev and DI Fleita, JETP LETTERS, 109, 667-670 (2019). (DOI: 10.1134/S002136401910014X) (abstract)
Nanofriction oscillation driven by sublayer indirect contact of silicon tip sliding on few-layer graphene, SC Yao and JP Zhang and JJ Wang and AX Mao and C Li and CY Niu and JP Xie and Y Jia, AIP ADVANCES, 9, 055023 (2019). (DOI: 10.1063/1.5094406) (abstract)
Relation between Microstructure and Flexibility of Doubly Cross-Linked Organic-Inorganic Aerogels, S Urata and AT Kuo and H Murofushi, ACS APPLIED POLYMER MATERIALS, 1, 1136-1147 (2019). (DOI: 10.1021/acsapm.9b00144) (abstract)
Atomistic Descriptions of the cis-1,4-Polybutadiene/Silica Interfaces, K Kempfer and J Devemy and A Dequidt and M Couty and P Malfreyt, ACS APPLIED POLYMER MATERIALS, 1, 969-981 (2019). (DOI: 10.1021/acsapm.8b00274) (abstract)
The Stability of a Nanoparticle Diamond Lattice Linked by DNA, H Emamy and O Gang and FW Starr, NANOMATERIALS, 9, 661 (2019). (DOI: 10.3390/nano9050661) (abstract)
Cyclic Indentation of Iron: A Comparison of Experimental and Atomistic Simulations, S Deldar and IA Alhafez and M Smaga and T Beck and HM Urbassek, METALS, 9, 541 (2019). (DOI: 10.3390/met9050541) (abstract)
Estimating the Critical Glass Transition Rate of Pure Metals Using Molecular Dynamic Modeling, SA Rogachev and AS Rogachev and MI Alymov, DOKLADY PHYSICS, 64, 214-217 (2019). (DOI: 10.1134/S1028335819050069) (abstract)
Analysis of Stability of Small Metal Clusters during Metal Vapor Condensation, AG Vorontsov and AE Korenchenko and BR Gelchinski, HIGH TEMPERATURE, 57, 368-371 (2019). (DOI: 10.1134/S0018151X19030180) (abstract)
On the origins of third-body particle formation during adhesive wear, R Aghababaei, WEAR, 426, 1076-1081 (2019). (DOI: 10.1016/j.wear.2018.12.060) (abstract)
Adsorption properties of molybdenum based FMs on boron-doped DLC, A Jusufi and A Jaishankar and K Onodera and J Vreeland and AR Konicek and H Watanabe and T Sato and K Manabe and K Yamamori and AM Schilowitz, WEAR, 426, 805-812 (2019). (DOI: 10.1016/j.wear.2018.12.008) (abstract)
Influence of velocity on high-temperature fundamental abrasive contact: A numerical and experimental approach, M Varga and S Leroch and SJ Eder and H Rojacz and MR Ripoll, WEAR, 426, 370-377 (2019). (DOI: 10.1016/j.wear.2018.12.013) (abstract)
Observation of eta-Al41Sm5 reveals motif-aware structural evolution in Al-Sm alloys, Z Ye and F Meng and F Zhang and Y Sun and L Yang and SH Zhou and RE Napolitano and MI Mendelev and RT Ott and MJ Kramer and CZ Wang and KM Ho, SCIENTIFIC REPORTS, 9, 6692 (2019). (DOI: 10.1038/s41598-019-43079-9) (abstract)
Nonequilibrium Steady States in Fluid Transport through Mesopores: Dynamic Mean Field Theory and Nonequilibrium Molecular Dynamics, A Rathi and ES Kikkinides and DM Ford and PA Monson, LANGMUIR, 35, 5702-5710 (2019). (DOI: 10.1021/acs.langmuir.9b00112) (abstract)
Molecular mechanism of material deformation and failure in butadiene rubber: Insight from all-atom molecular dynamics simulation using a bond breaking potential model, RS Payal and K Fujimoto and C Jang and W Shinoda and Y Takei and H Shima and K Tsunoda and S Okazaki, POLYMER, 170, 113-119 (2019). (DOI: 10.1016/j.polymer.2019.03.006) (abstract)
Free volume and internal structural evolution during creep in model amorphous polyethylene by Molecular Dynamics simulations, AL Bowman and S Mun and S Nouranian and BD Huddleston and SR Gwaltney and MI Baskes and MF Horstemeyer, POLYMER, 170, 85-100 (2019). (DOI: 10.1016/j.polymer.2019.02.060) (abstract)
Insights into the morphology of multicomponent organic and inorganic aerosols from molecular dynamics simulations, KS Karadima and VG Mavrantzas and SN Pandis, ATMOSPHERIC CHEMISTRY AND PHYSICS, 19, 5571-5587 (2019). (DOI: 10.5194/acp-19-5571-2019) (abstract)
Synergistic effect of nanodiamonds on the adsorption of tricresyl phosphate on iron oxide surfaces, A Khajeh and J Krim and A Martini, APPLIED PHYSICS LETTERS, 114, 171602 (2019). (DOI: 10.1063/1.5093425) (abstract)
Mesoscale distribution of adsorbates in ZSM-5 zeolite, WL Huang and JH Li and ZC Liu and J Zhou and C Ma and LX Wen, CHEMICAL ENGINEERING SCIENCE, 198, 253-259 (2019). (DOI: 10.1016/j.ces.2018.09.050) (abstract)
Simulating morphologies of organic semiconductors by exploiting low- frequency vibrational modes, AP Smith and IP Thompson and AB Walker, JOURNAL OF CHEMICAL PHYSICS, 150, 164115 (2019). (DOI: 10.1063/1.5088895) (abstract)
Roles of kink on the thermal transport in single polyethylene chains, XH Duan and ZH Li and J Liu and G Chen and XB Li, JOURNAL OF APPLIED PHYSICS, 125, 164303 (2019). (DOI: 10.1063/1.5086453) (abstract)
Atomistic insights on the influence of pre-oxide shell layer and size on the compressive mechanical properties of nickel nanowires, G Aral and MM Islam and YJ Wang and S Ogata and ACT van Duin, JOURNAL OF APPLIED PHYSICS, 125, 165102 (2019). (DOI: 10.1063/1.5080640) (abstract)
Optimal aggregation number of reverse micelles in supercritical carbon dioxide: a theoretical perspective, MH Wang and TM Fang and H Zhong and JW Li and YG Yan and J Zhang, SOFT MATTER, 15, 3323-3329 (2019). (DOI: 10.1039/c8sm02299b) (abstract)
Interplay between synthetic conditions and micromorphology in poly(3,4-ethylenedioxythiophene):tosylate (PEDOT:Tos): an atomistic investigation, A Cappai and A Antidormi and A Bosin and D Galliani and D Narducci and C Melis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 8580-8586 (2019). (DOI: 10.1039/c9cp00970a) (abstract)
Strain Localization Above the Yielding Point in Cyclically Deformed Glasses, ADS Parmar and S Kumar and S Sastry, PHYSICAL REVIEW X, 9, 021018 (2019). (DOI: 10.1103/PhysRevX.9.021018) (abstract)
Particle-shape-, temperature-, and concentration-dependent thermal conductivity and viscosity of nanofluids, SA Mirmohammadi and M Behi and YX Gan and LM Shen, PHYSICAL REVIEW E, 99, 043109 (2019). (DOI: 10.1103/PhysRevE.99.043109) (abstract)
Quantitatively determining the martensitic transformation in a CuZr- based bulk metallic glass composite, P Xue and YJ Huang and S Pauly and SS Jiang and S Guo and HB Fan and ZL Ning and FY Cao and JF Sun, JOURNAL OF ALLOYS AND COMPOUNDS, 782, 961-966 (2019). (DOI: 10.1016/j.jallcom.2018.12.238) (abstract)
Sequence Effects on Size, Shape, and Structural Heterogeneity in Intrinsically Disordered Proteins, U Baul and D Chakraborty and ML Mugnai and JE Straub and D Thirumalai, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 3462-3474 (2019). (DOI: 10.1021/acs.jpcb.9b02575) (abstract)
Unexpected secondary flows in reverse nonequilibrium shear flow simulations, A Statt and MP Howard and AZ Panagiotopoulos, PHYSICAL REVIEW FLUIDS, 4, 043905 (2019). (DOI: 10.1103/PhysRevFluids.4.043905) (abstract)
Intrinsic edge warping of graphene nanoribbon boost molecular directional motion: Toward the novel nanodevices, YF Wang and CG Wang and HF Tan, PHYSICS LETTERS A, 383, 1473-1477 (2019). (DOI: 10.1016/j.physleta.2019.01.054) (abstract)
Dissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis, XY Liu and E Martinez and BP Uberuaga, SCIENTIFIC REPORTS, 9, 6499 (2019). (DOI: 10.1038/s41598-019-42926-z) (abstract)
Pressures Inside a Nano-Porous Medium. The Case of a Single Phase Fluid, O Galteland and D Bedeaux and B Hafskjold and S Kjelstrup, FRONTIERS IN PHYSICS, 7, 60 (2019). (DOI: 10.3389/fphy.2019.00060) (abstract)
Investigation of chloride-induced depassivation of iron in alkaline media by reactive force field molecular dynamics, H DorMohammadi and Q Pang and P Murkute and L Arnadottir and OB Isgor, NPJ MATERIALS DEGRADATION, 3, 19 (2019). (DOI: 10.1038/s41529-019-0081-6) (abstract)
Atomic structure observations and reaction dynamics simulations on triple phase boundaries in solid-oxide fuel cells, SS Liu and LC Saha and A Iskandarov and T Ishimoto and T Yamamoto and Y Umeno and S Matsumura and M Koyama, COMMUNICATIONS CHEMISTRY, 2, 48 (2019). (DOI: 10.1038/s42004-019-0148-x) (abstract)
Pore condensation and freezing is responsible for ice formation below water saturation for porous particles, RO David and C Marcolli and J Fahrni and YQ Qiu and YAP Sirkin and V Molinero and F Mahrt and D Bruhwiler and U Lohmann and ZA Kanji, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 116, 8184-8189 (2019). (DOI: 10.1073/pnas.1813647116) (abstract)
Synergy of topoisomerase and structural-maintenance-of-chromosomes proteins creates a universal pathway to simplify genome topology, E Orlandini and D Marenduzzo and D Michieletto, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 116, 8149-8154 (2019). (DOI: 10.1073/pnas.1815394116) (abstract)
Interface of Hydrated Perfluorosulfonic Acid Electrolyte and Platinum Catalyst: Construction of a Dissipative Particle Dynamics Simulation Model, N Tajima and J Nara and T Yamasaki and T Ozawa and H Nitta and K Ohata and T Ohno, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 166, B3156-B3162 (2019). (DOI: 10.1149/2.0201909jes) (abstract)
Silver Tarnishing Mechanism Revealed by Molecular Dynamics Simulations, G Saleh and C Xu and S Sanvito, ANGEWANDTE CHEMIE- INTERNATIONAL EDITION, 58, 6017-6021 (2019). (DOI: 10.1002/anie.201901630) (abstract)
Photogenerated carrier dynamics at the anatase/rutile TiO2 interface, YN Wang and YL Shi and CY Zhao and QJ Zheng and J Zhao, PHYSICAL REVIEW B, 99, 165309 (2019). (DOI: 10.1103/PhysRevB.99.165309) (abstract)
Effect of Surface Silanol Groups on Friction and Wear between Amorphous Silica Surfaces, M Wang and FL Duan and XJ Mu, LANGMUIR, 35, 5463-5470 (2019). (DOI: 10.1021/acs.langmuir.8b04291) (abstract)
New interaction potentials for alkali and alkaline-earth aluminosilicate glasses, S Sundararaman and LP Huang and S Ispas and W Kob, JOURNAL OF CHEMICAL PHYSICS, 150, 154505 (2019). (DOI: 10.1063/1.5079663) (abstract)
Mechanical size effects of amorphous polymer-derived ceramics at the nanoscale: experiments and ReaxFF simulations, A Vashisth and S Khatri and SH Hahn and WW Zhang and ACT van Duin and M Naraghi, NANOSCALE, 11, 7447-7456 (2019). (DOI: 10.1039/c9nr00958b) (abstract)
pH-Dependent aggregation and pH-independent cell membrane adhesion of monolayer-protected mixed charged gold nanoparticles, ZQ Shen and W Baker and HL Ye and Y Li, NANOSCALE, 11, 7371-7385 (2019). (DOI: 10.1039/c8nr09617a) (abstract)
Nucleation of self-growth dislocations on growth front during the solidification process of silicon, NG Zhou and XX Sui and XJ He and SW Huang and L Zhou, JOURNAL OF APPLIED PHYSICS, 125, 155108 (2019). (DOI: 10.1063/1.5088125) (abstract)
An atomic view on spall responses of release melted lead induced by decaying shock loading, K Wang and FG Zhang and AM He and P Wang, JOURNAL OF APPLIED PHYSICS, 125, 155107 (2019). (DOI: 10.1063/1.5081920) (abstract)
A corresponding-state framework for the structural transition of supercritical fluids across the Widom delta, TJ Yoon and MY Ha and WB Lee and YW Lee, JOURNAL OF CHEMICAL PHYSICS, 150, 154503 (2019). (DOI: 10.1063/1.5086467) (abstract)
Unfolding of a diblock chain and its anomalous diffusion induced by active particles, YQ Xia and ZL Shen and WD Tian and K Chen, JOURNAL OF CHEMICAL PHYSICS, 150, 154903 (2019). (DOI: 10.1063/1.5095850) (abstract)
Dispersion truncation affects the phase behavior of bulk and confined fluids: Coexistence, adsorption, and criticality, A Schlaich and B Coasne, JOURNAL OF CHEMICAL PHYSICS, 150, 154104 (2019). (DOI: 10.1063/1.5085431) (abstract)
Mass accommodation at a high-velocity water liquid-vapor interface, J Nie and A Chandra and Z Liang and P Keblinski, JOURNAL OF CHEMICAL PHYSICS, 150, 154705 (2019). (DOI: 10.1063/1.5091724) (abstract)
A novel approach to describe chemical environments in high-dimensional neural network potentials, E Kocer and JK Mason and H Erturk, JOURNAL OF CHEMICAL PHYSICS, 150, 154102 (2019). (DOI: 10.1063/1.5086167) (abstract)
Coarse-graining involving virtual sites: Centers of symmetry coarse- graining, J Jin and YN Han and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 150, 154103 (2019). (DOI: 10.1063/1.5067274) (abstract)
Edges facilitate water evaporation through nanoporous graphene, SZ Feng and ZP Xu, NANOTECHNOLOGY, 30, 165401 (2019). (DOI: 10.1088/1361-6528/aafcbd) (abstract)
Atomistic and experimental study on thermal conductivity of bulk and porous cerium dioxide, L Malakkal and A Prasad and D Oladimeji and E Jossou and J Ranasinghe and B Szpunar and L Bichler and J Szpunar, SCIENTIFIC REPORTS, 9, 6326 (2019). (DOI: 10.1038/s41598-019-42807-5) (abstract)
Eigenstates of soft-mode vibrational excitations in thin-film metallic glasses, YJ Lu and QL Bi and WH Wang, PHYSICAL REVIEW B, 99, 144202 (2019). (DOI: 10.1103/PhysRevB.99.144202) (abstract)
Complete Phase Diagram for Liquid-Liquid Phase Separation of Intrinsically Disordered Proteins, J McCarty and KT Delaney and SPO Danielsen and GH Fredrickson and JE Shea, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 1644-1652 (2019). (DOI: 10.1021/acs.jpclett.9b00099) (abstract)
Low-Dimensional Confined Ice Has the Electronic Signature of Liquid Water, Y Yun and RZ Khaliullin and Y Jung, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 2008-2016 (2019). (DOI: 10.1021/acs.jpclett.9b00921) (abstract)
Accurate Probabilities for Highly Activated Reaction of Polyatomic Molecules on Surfaces Using a High-Dimensional Neural Network Potential: CHD3 + Cu(111), N Gerrits and K Shakouri and J Behler and GJ Kroes, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 1763-+ (2019). (DOI: 10.1021/acs.jpclett.9b00560) (abstract)
Ion Interactions across Graphene in Electrolyte Aqueous Solutions, M Pykal and M Langer and BB Prudilova and P Banas and M Otyepka, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 9799-9806 (2019). (DOI: 10.1021/acs.jpcc.8b12055) (abstract)
Kolmogorov-Crespi Potential For Multilayer Transition-Metal Dichalcogenides: Capturing Structural Transformations in Moire Superlattices, MH Naik and I Maity and PK Maiti and M Jain, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 9770-9778 (2019). (DOI: 10.1021/acs.jpcc.8b10392) (abstract)
Molecular Electronics: Toward the Atomistic Modeling of Conductance Histograms, Z Li and I Franco, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 9693-9701 (2019). (DOI: 10.1021/acs.jpcc.9b00342) (abstract)
Effect of Hydroxyapatite Surface on BMP-2 Biological Properties by Docking and Molecular Simulation Approaches, HJ Gu and ZY Xue and MH Wang and ML Yang and KF Wang and DG Xu, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 3372-3382 (2019). (DOI: 10.1021/acs.jpcb.9b01982) (abstract)
Effect of Ions on Water Dynamics in Dilute and Concentrated Aqueous Salt Solutions, D Laage and G Stirnemann, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 3312-3324 (2019). (DOI: 10.1021/acs.jpcb.9b01053) (abstract)
Molecular dynamics simulations of the effect of surface wettability on nanoscale liquid film phase-change, Q Cao and Z Cui, NUMERICAL HEAT TRANSFER PART A-APPLICATIONS, 75, 533-547 (2019). (DOI: 10.1080/10407782.2019.1608768) (abstract)
Dynamics of dense hard sphere colloidal systems: A numerical analysis, P Sibani and C Svaneborg, PHYSICAL REVIEW E, 99, 042607 (2019). (DOI: 10.1103/PhysRevE.99.042607) (abstract)
Strong anisotropy in strength and toughness in defective hexagonal boron nitride, T Ahmed and A Procak and TY Hao and ZM Hossain, PHYSICAL REVIEW B, 99, 134105 (2019). (DOI: 10.1103/PhysRevB.99.134105) (abstract)
Role of interfacial inherent structures in the fast crystal growth from molten salts and metals, A Hawken and G Sun and P Harrowell, PHYSICAL REVIEW MATERIALS, 3, 043401 (2019). (DOI: 10.1103/PhysRevMaterials.3.043401) (abstract)
Dispersion and Stabilization of Exfoliated Graphene in Ionic Liquids, E Bordes and B Morcos and D Bourgogne and JM Andanson and PO Bussiere and CC Santini and A Benayad and MC Gomes and AAH Padua, FRONTIERS IN CHEMISTRY, 7, 223 (2019). (DOI: 10.3389/fchem.2019.00223) (abstract)
Atomistic Study of Dynamic Contact Angles in CO2-Water-Silica System, PY Huang and LM Shen and YX Gan and F Maggi and A El-Zein and ZJ Pan, LANGMUIR, 35, 5324-5332 (2019). (DOI: 10.1021/acs.langmuir.9b00076) (abstract)
Aggregation Behavior of Inorganic 2D Nanomaterials Beyond Graphene: Insights from Molecular Modeling and Modified DLVO Theory, TM Mohona and A Gupta and A Masud and SC Chien and LC Lin and PC Nalam and N Aich, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 53, 4161-4172 (2019). (DOI: 10.1021/acs.est.8b05180) (abstract)
Molecular dynamics study of morpholines at water - Carbon dioxide interfaces, J Selvag and T Kuznetsova and B Kvamme, FLUID PHASE EQUILIBRIA, 485, 44-60 (2019). (DOI: 10.1016/j.fluid.2018.12.004) (abstract)
Irradiation effect on mechanical properties of tungsten from molecular dynamic simulation, L Chen and LQ Li and HR Gong and JL Fan and W Li, MATERIALS LETTERS, 241, 27-30 (2019). (DOI: 10.1016/j.matlet.2019.01.043) (abstract)
Analysis of the pebble burnup profile in a pebble-bed nuclear reactor, YS Tang and LG Zhang and QJ Guo and B Xia and ZZ Yin and JZ Cao and JJ Tong and CH Rycroft, NUCLEAR ENGINEERING AND DESIGN, 345, 233-251 (2019). (DOI: 10.1016/j.nucengdes.2019.01.030) (abstract)
Effects of Moisture on the Mechanical Properties of Microcrystalline Cellulose and the Mobility of the Water Molecules as Studied by the Hybrid Molecular Mechanics-Molecular Dynamics Simulation Method, IH Sahputra and A Alexiadis and MJ Adams, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 57, 454-464 (2019). (DOI: 10.1002/polb.24801) (abstract)
Atomistic investigation of pseudoelasticity in zirconia nanopillars, JC Zhang and M Zhang and L Deng and JS Jin and P Gong and XY Wang, CERAMICS INTERNATIONAL, 45, 6891-6896 (2019). (DOI: 10.1016/j.ceramint.2018.12.185) (abstract)
A computer simulation of stress transfer in carbon nanotube/polymer nanocomposites, JW Zhao and M Song, COMPOSITES PART B-ENGINEERING, 163, 236-242 (2019). (DOI: 10.1016/j.compositesb.2018.11.052) (abstract)
Modified embedded-atom method potential of niobium for studies on mechanical properties, CM Yang and L Qi, COMPUTATIONAL MATERIALS SCIENCE, 161, 351-363 (2019). (DOI: 10.1016/j.commatsci.2019.01.047) (abstract)
Development of non-bonded interaction parameters between hexagonal boron-nitride and water, PF Achari and KK Bejagam and S Singh and SA Deshmukh, COMPUTATIONAL MATERIALS SCIENCE, 161, 339-345 (2019). (DOI: 10.1016/j.commatsci.2019.02.011) (abstract)
Atomistic simulations of energies for arbitrary grain boundaries. Part I: Model and validation, SY Li and L Yang and CM Lai, COMPUTATIONAL MATERIALS SCIENCE, 161, 330-338 (2019). (DOI: 10.1016/j.commatsci.2019.02.003) (abstract)
Dissipation and plastic deformation in collisions between metallic nanoparticles, WC Tucker and AR Dove and PK Schelling, COMPUTATIONAL MATERIALS SCIENCE, 161, 215-222 (2019). (DOI: 10.1016/j.commatsci.2019.02.004) (abstract)
On the mechanical properties of protomene: A theoretical investigation, EF Oliveira and PAS Autreto and CF Woellner and DS Galvao, COMPUTATIONAL MATERIALS SCIENCE, 161, 190-198 (2019). (DOI: 10.1016/j.commatsci.2019.01.050) (abstract)
Molecular dynamics simulations of the effects of nanopores on mechanical behavior in the Mg2Sn system, M Huang and XQ Yang and G Chen and GD Li and PC Zhai, COMPUTATIONAL MATERIALS SCIENCE, 161, 177-189 (2019). (DOI: 10.1016/j.commatsci.2019.01.043) (abstract)
Role of irradiation induced defects in altering the micro-mechanical response of Zr domains during nano indentation: A molecular dynamics study, V Singh and NN Kumar and KVM Krishna and G Sharma and R Tewari and GK Dey, COMPUTATIONAL MATERIALS SCIENCE, 161, 151-162 (2019). (DOI: 10.1016/j.commatsci.2019.01.036) (abstract)
A fully molecular dynamics-based method for modeling nanoporous gold, M Guillotte and J Godet and L Pizzagalli, COMPUTATIONAL MATERIALS SCIENCE, 161, 135-142 (2019). (DOI: 10.1016/j.commatsci.2019.01.042) (abstract)
Successful test of the classical nucleation theory by molecular dynamic simulations of BaS, SCC Prado and JP Rino and ED Zanotto, COMPUTATIONAL MATERIALS SCIENCE, 161, 99-106 (2019). (DOI: 10.1016/j.commatsci.2019.01.023) (abstract)
The influence of complex thermal treatment on mechanical properties of amorphous materials, QL Liu and NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 161, 93-98 (2019). (DOI: 10.1016/j.commatsci.2019.01.045) (abstract)
Modeling of radiation-induced defect recovery in 3C-SiC under high field bias conditions, R Peterson and D Senesky, COMPUTATIONAL MATERIALS SCIENCE, 161, 10-15 (2019). (DOI: 10.1016/j.commatsci.2019.01.016) (abstract)
Role of unsaturated hydrocarbon lubricant on the friction behavior of amorphous carbon films from reactive molecular dynamics study, XW Li and AY Wang and KR Lee, COMPUTATIONAL MATERIALS SCIENCE, 161, 1-9 (2019). (DOI: 10.1016/j.commatsci.2019.01.032) (abstract)
A review of coarse-grained simulations of nanogel and microgel particles, A Martin-Molina and M Quesada-Perez, JOURNAL OF MOLECULAR LIQUIDS, 280, 374-381 (2019). (DOI: 10.1016/j.molliq.2019.02.030) (abstract)
Theoretical study of the formation mechanism of sulfur-containing gases in the CO2 gasification of lignite, SY Chen and JX Ding and GY Li and JP Wang and Y Tian and YH Liang, FUEL, 242, 398-407 (2019). (DOI: 10.1016/j.fuel.2019.01.010) (abstract)
Mobility of dislocations in Aluminum: Faceting and asymmetry during nanoscale dislocation shear loop expansion, K Dang and D Bamney and K Bootsita and L Capolungo and DE Spearot, ACTA MATERIALIA, 168, 426-435 (2019). (DOI: 10.1016/j.actamat.2019.02.034) (abstract)
Influence of microstructural features on the plastic deformation behavior of metallic nanoglasses, O Adjaoud and K Albe, ACTA MATERIALIA, 168, 393-400 (2019). (DOI: 10.1016/j.actamat.2019.02.033) (abstract)
Mechanism of hardening and damage initiation in oxygen embrittlement of body-centred-cubic niobium, PJ Yang and QJ Li and T Tsuru and S Ogata and JW Zhang and HW Sheng and ZW Shan and G Sha and WZ Han and J Li and E Ma, ACTA MATERIALIA, 168, 331-342 (2019). (DOI: 10.1016/j.actamat.2019.02.030) (abstract)
Modeling solution hardening in BCC refractory complex concentrated alloys: NbTiZr, Nb1.5TiZr0.5 and Nb0.5TiZr1.5, SI Rao and B Akdim and E Antillon and C Woodward and TA Parthasarathy and ON Senkov, ACTA MATERIALIA, 168, 222-236 (2019). (DOI: 10.1016/j.actamat.2019.02.013) (abstract)
Investigation on the intermolecular interactions in aliphatic isocyanurate liquids: revealing the importance of dispersion, V Lenzi and PJ Driest and DJ Dijkstra and MMD Ramos and LSA Marques, JOURNAL OF MOLECULAR LIQUIDS, 280, 25-33 (2019). (DOI: 10.1016/j.molliq.2019.01.165) (abstract)
Atomically locked interfaces of metal (Aluminum) and polymer (Polypropylene) using mechanical friction, A Rout and P Pandey and EF Oliveira and PAD Autreto and A Gumaste and A Singh and DS Galvao and A Arora and CS Tiwary, POLYMER, 169, 148-153 (2019). (DOI: 10.1016/j.polymer.2019.02.049) (abstract)
Shear-induced martensitic transformations in crystalline polyethylene: Direct molecular-dynamics simulations, IA Strelnikov and EA Zubova, PHYSICAL REVIEW B, 99, 134104 (2019). (DOI: 10.1103/PhysRevB.99.134104) (abstract)
Deformation behavior of core-shell nanowire structures with coherent and semi-coherent interfaces, H Ke and I Mastorakos, JOURNAL OF MATERIALS RESEARCH, 34, 1093-1102 (2019). (DOI: 10.1557/jmr.2018.491) (abstract)
Understanding PIM-1 kinase inhibitor interactions with free energy simulation, XH Wang and ZX Sun, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 7544-7558 (2019). (DOI: 10.1039/c9cp00070d) (abstract)
Ionic structure and transport properties of KF-NaF-AlF3 fused salt: a molecular dynamics study, XJ Lv and ZX Han and HX Zhang and QS Liu and JA Chen and LX Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 7474-7482 (2019). (DOI: 10.1039/c9cp00377k) (abstract)
Thermodynamics and the potential energy landscape: case study of small water clusters, J Dorrell and LB Partay, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 7305-7312 (2019). (DOI: 10.1039/c9cp00474b) (abstract)
Effect of particle packing and density on shock response in ordered arrays of Ni plus Al nanoparticles, YN Xiong and XF Li and SF Xiao and HQ Deng and BW Huang and WJ Zhu and WY Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 7272-7280 (2019). (DOI: 10.1039/c8cp06497k) (abstract)
Investigation of structural ordering in network forming ionic liquids: A molecular dynamics study, KG Vishnu and A Strachan, JOURNAL OF CHEMICAL PHYSICS, 150, 144904 (2019). (DOI: 10.1063/1.5082186) (abstract)
Influence of film thickness on the stability of free-standing Lennard- Jones fluid films, JL Rivera and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 150, 144705 (2019). (DOI: 10.1063/1.5086284) (abstract)
Carbon solubility in liquid silicon: A computational analysis across empirical potentials, JP Luo and A Alateeqi and LJ Liu and T Sinno, JOURNAL OF CHEMICAL PHYSICS, 150, 144503 (2019). (DOI: 10.1063/1.5088495) (abstract)
A simple numerical approach for reconstructing the atomic stresses at grain boundaries from quantum-mechanical calculations, Y Cui and HB Chew, JOURNAL OF CHEMICAL PHYSICS, 150, 144702 (2019). (DOI: 10.1063/1.5085061) (abstract)
The embrittlement and toughening of metallic glasses from nano- crystallization, BH Deng and YF Shi, JOURNAL OF APPLIED PHYSICS, 125, 145101 (2019). (DOI: 10.1063/1.5089547) (abstract)
Current induced forces in graphene nanoribbons, N Asoudegi and M Soleimani and M Pourfath, JOURNAL OF APPLIED PHYSICS, 125, 144503 (2019). (DOI: 10.1063/1.5085085) (abstract)
Atomistic uniaxial tension tests: investigating various many-body potentials for their ability to produce accurate stress strain curves using molecular dynamics simulations, LS Morrissey and SM Handrigan and S Subedi and S Nakhla, MOLECULAR SIMULATION, 45, 501-508 (2019). (DOI: 10.1080/08927022.2018.1557333) (abstract)
Solution of boundary-element problems using the fast-inertial- relaxation-engine method, YN Zhou and M Moseler and MH Muser, PHYSICAL REVIEW B, 99, 144103 (2019). (DOI: 10.1103/PhysRevB.99.144103) (abstract)
Sparsification of long range force networks for molecular dynamics simulations, P Woerner and AG Nair and K Taira and WS Oates, PLOS ONE, 14, e0213262 (2019). (DOI: 10.1371/journal.pone.0213262) (abstract)
Epoxy-gold nanoparticle nanocomposites with enhanced thermo-mechanical properties: An integrated modelling and experimental study, B Demir and KY Chan and D Yang and A Mouritz and H Lin and BH Jia and KT Lau and TR Walsh, COMPOSITES SCIENCE AND TECHNOLOGY, 174, 106-116 (2019). (DOI: 10.1016/j.compscitech.2019.02.020) (abstract)
Diamond nanothreads as novel nanofillers for cross-linked epoxy nanocomposites, K Duan and JJ Zhang and L Li and YJ Hu and WD Zhu and XL Wang, COMPOSITES SCIENCE AND TECHNOLOGY, 174, 84-93 (2019). (DOI: 10.1016/j.compscitech.2019.02.016) (abstract)
Exploring the Compositional Ternary Diagram of Ge/S/Cu Glasses for Resistance Switching Memories, N Onofrio and TW Ko, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 9486-9495 (2019). (DOI: 10.1021/acs.jpcc.8b12020) (abstract)
Tuning the Stability of DNA Nanotubes with Salt, S Naskar and M Gosika and H Joshi and PK Maiti, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 9461-9470 (2019). (DOI: 10.1021/acs.jpcc.8b10156) (abstract)
Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field, RJ Verploegh and A Kulkarni and SE Boulfelfel and JC Haydak and D Tang and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 9153-9167 (2019). (DOI: 10.1021/acs.jpcc.9b00733) (abstract)
Effect of Polymer Architecture on the Nanophase Segregation, Ionic Conductivity, and Electro-Osmotic Drag of Anion Exchange Membranes, JB Lu and A Barnett and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 8717-8726 (2019). (DOI: 10.1021/acs.jpcc.9b01165) (abstract)
Decoupling pH Dependence of Flat Band Potential in Aqueous Dye- Sensitized Electrodes, YZ Yu and KA Click and SC Chien and JN Sun and A Curtze and LC Lin and YY Wu, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 8681-8687 (2019). (DOI: 10.1021/acs.jpcc.9b00710) (abstract)
Translocation of Star Polyelectrolytes through a Nanopore, K Nagarajan and SB Chen, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 3124-3134 (2019). (DOI: 10.1021/acs.jpcb.9b00233) (abstract)
Using first principles calculations to interpret XANES experiments: extracting the size-dependence of the (p, T) phase diagram of sub- nanometer Cu clusters in an O-2 environment, N Mammen and L Spanu and EC Tyo and B Yang and A Haider and S Seifert and MJ Pellin and S Vajda and S Narasimhan, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 144002 (2019). (DOI: 10.1088/1361-648X/aafcf9) (abstract)
Controlling Nanoparticle Orientations in the Self-Assembly of Patchy Quantum Dot-Gold Heterostructural Nanocrystals, H Zhu and ZC Fan and L Yu and MA Wilson and Y Nagaoka and D Eggert and C Cao and YZ Liu and ZC Wei and XD Wang and J He and J Zhao and RP Li and ZW Wang and M Grunwald and O Chen, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 141, 6013-6021 (2019). (DOI: 10.1021/jacs.9b01033) (abstract)
Atomic Simulations of Grain Structures and Deformation Behaviors in Nanocrystalline CoCrFeNiMn High-Entropy Alloy, JL Hou and Q Li and CB Wu and LM Zheng, MATERIALS, 12, 1010 (2019). (DOI: 10.3390/ma12071010) (abstract)
Primary damage production in the presence of extended defects and growth of vacancy-type dislocation loops in hcp zirconium, C Dai and F Long and P Saidi and LK Beland and ZW Yao and MR Daymond, PHYSICAL REVIEW MATERIALS, 3, 043602 (2019). (DOI: 10.1103/PhysRevMaterials.3.043602) (abstract)
Realistic Coarse-Grain Model of cis-1,4-Polybutadiene: From Chemistry to Rheology, K Kempfer and J Devemy and A Dequidt and M Couty and P Malfreyt, MACROMOLECULES, 52, 2736-2747 (2019). (DOI: 10.1021/acs.macromol.8b02750) (abstract)
Impact of Hydrogen Bonding Interactions on Graft-Matrix Wetting and Structure in Polymer Nanocomposites, A Kulshreshtha and KJ Modica and A Jayaraman, MACROMOLECULES, 52, 2725-2735 (2019). (DOI: 10.1021/acs.macromol.8b02666) (abstract)
ReaxFF MD Simulations of Peptide-Grafted Gold Nanoparticles, M Samieegohar and F Sha and AZ Clayborne and T Wei, LANGMUIR, 35, 5029-5036 (2019). (DOI: 10.1021/acs.langmuir.8b03951) (abstract)
Element proportion effect on internal stress from interfaces and other microstructural components in Cu-Pb alloys, PY Zhao and YB Guo and FH Zhang and Y He and YD Yan, MOLECULAR SIMULATION, 45, 815-824 (2019). (DOI: 10.1080/08927022.2019.1602868) (abstract)
Simulating the structural diversity of carbon clusters across the planar-to-fullerene transition, MA Bonnin and C Falvo and F Calvo and T Pino and P Parneix, PHYSICAL REVIEW A, 99, 042504 (2019). (DOI: 10.1103/PhysRevA.99.042504) (abstract)
The heterogeneous multiscale method applied to inelastic polymer mechanics, M Vassaux and RA Richardson and PV Coveney, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 377, 20180150 (2019). (DOI: 10.1098/rsta.2018.0150) (abstract)
Mastering the scales: a survey on the benefits of multiscale computing software, D Groen and J Knap and P Neumann and D Suleimenova and L Veen and K Leiter, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 377, 20180147 (2019). (DOI: 10.1098/rsta.2018.0147) (abstract)
Reversible water driven chirality inversion in cellulose-based helices isolated from Erodium awns, APC Almeida and L Querciagrossa and PES Silva and F Goncalves and JP Canejo and PL Almeida and MH Godinho and C Zannoni, SOFT MATTER, 15, 2838-2847 (2019). (DOI: 10.1039/c8sm02290a) (abstract)
Microscopic analysis of thermo-orientation in systems of off-centre Lennard-Jones particles, RL Jack and P Wirnsberger and A Reinhardt, JOURNAL OF CHEMICAL PHYSICS, 150, 134501 (2019). (DOI: 10.1063/1.5089541) (abstract)
Overtwisting induces polygonal shapes in bent DNA, M Caraglio and E Skoruppa and E Carlon, JOURNAL OF CHEMICAL PHYSICS, 150, 135101 (2019). (DOI: 10.1063/1.5084950) (abstract)
Post-assembly modification of polymeric composite membranes using spin drying for fuel cell applications, KA Lee and KR Yoon and SH Kwon and KJ Lee and S Jo and JS Lee and KY Lee and SW Lee and SG Lee and JY Kim, JOURNAL OF MATERIALS CHEMISTRY A, 7, 7380-7388 (2019). (DOI: 10.1039/c8ta10538c) (abstract)
Analysis of plastic strain-enhanced diffusivity in nanocrystalline iron by atomistic simulation, R Mohammadzadeh, JOURNAL OF APPLIED PHYSICS, 125, 135103 (2019). (DOI: 10.1063/1.5085659) (abstract)
Interface conductance modal analysis of a crystalline Si-amorphous SiO2 interface, K Gordiz and MG Muraleedharan and A Henry, JOURNAL OF APPLIED PHYSICS, 125, 135102 (2019). (DOI: 10.1063/1.5085328) (abstract)
Surface stress effects on the mechanical properties of silicon nanowires: A molecular dynamics simulation, MN Esfahani, JOURNAL OF APPLIED PHYSICS, 125, 135101 (2019). (DOI: 10.1063/1.5089613) (abstract)
Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modeling, N Loganathan and GM Bowers and BFN Wakou and AG Kalinichev and RJ Kirkpatrick and AO Yazaydin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 6917-6924 (2019). (DOI: 10.1039/c9cp00851a) (abstract)
Resolving local configurational contributions to X-ray and neutron radial distribution functions within solutions of concentrated electrolytes - a case study of concentrated NaOH, D Semrouni and HW Wang and SB Clark and CI Pearce and K Page and G Schenter and DJ Wesolowski and AG Stack and AE Clark, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 6828-6838 (2019). (DOI: 10.1039/c8cp06802j) (abstract)
Understanding the charging dynamics of an ionic liquid electric double layer capacitor via molecular dynamics simulations, C Noh and Y Jung, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 6790-6800 (2019). (DOI: 10.1039/c8cp07200k) (abstract)
Enhanced oil recovery with CO2/N-2 slug in low permeability reservoir: Molecular dynamics simulation, TM Fang and MH Wang and Y Gao and YN Zhang and YG Yan and J Zhang, CHEMICAL ENGINEERING SCIENCE, 197, 204-211 (2019). (DOI: 10.1016/j.ces.2018.12.016) (abstract)
Abnormal bonding ways in Zr50Cu50 metallic glass under high pressures, H Kang and X Ye and J Wang and SP Pan and LM Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 780, 512-517 (2019). (DOI: 10.1016/j.jallcom.2018.12.004) (abstract)
MolMod - an open access database of force fields for molecular simulations of fluids, S Stephan and MT Horsch and J Vrabec and H Hasse, MOLECULAR SIMULATION, 45, 806-814 (2019). (DOI: 10.1080/08927022.2019.1601191) (abstract)
Thermal transport across grain boundaries in polycrystalline silicene: A multiscale modeling, M Khalkhali and A Rajabpour and F Khoeini, SCIENTIFIC REPORTS, 9, 5684 (2019). (DOI: 10.1038/s41598-019-42187-w) (abstract)
Implicit solvent systematic coarse-graining of dioleoylphosphatidylethanolamine lipids: From the inverted hexagonal to the bilayer structure, S Mortezazadeh and Y Jamali and H Naderi-Manesh and AP Lyubartsev, PLOS ONE, 14, e0214673 (2019). (DOI: 10.1371/journal.pone.0214673) (abstract)
Enhancing the Dynamics of Water Confined between Graphene Oxide Surfaces with Janus Interfaces: A Molecular Dynamics Study, M Rajasekaran and KG Ayappa, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 2978-2993 (2019). (DOI: 10.1021/acs.jpcb.8b12341) (abstract)
Unraveling the Polymer Chain-Adsorbed Constrained Interfacial Region on an Atomistically Thin Carbon Sheet, S Kumar and KK Sriramoju and VK Aswal and V Padmanabhan and G Harikrishnan, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 2994-3001 (2019). (DOI: 10.1021/acs.jpcb.8b12577) (abstract)
Pressure and Temperature Tuning of Gas-Expanded Liquid Structure and Dynamics, JP Palafox-Hernandez and CH Mendis and WH Thompson and BB Laird, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 2915-2924 (2019). (DOI: 10.1021/acs.jpcb.8b09826) (abstract)
Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF, TT Weng and JR Schmidt, JOURNAL OF PHYSICAL CHEMISTRY A, 123, 3000-3012 (2019). (DOI: 10.1021/acs.jpca.8b12311) (abstract)
Nanoindentation of Graphene-Reinforced Silica Aerogel: A Molecular Dynamics Study, SP Patil, MOLECULES, 24, 1336 (2019). (DOI: 10.3390/molecules24071336) (abstract)
Effects of Si solute on the glass formation and atomic structure of Pd liquid, ZJ Yang and L Tang and TQ Wen and KM Ho and CZ Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 135701 (2019). (DOI: 10.1088/1361-648X/aafd02) (abstract)
The impact of radicals in cold atmospheric plasma on the structural modification of gap junction: a reactive molecular dynamics study, RG Xu and ZT Chen and M Keidar and YS Leng, INTERNATIONAL JOURNAL OF SMART AND NANO MATERIALS, 10, 144-155 (2019). (DOI: 10.1080/19475411.2018.1541936) (abstract)
Correlations from Ion Pairing and the Nernst-Einstein Equation, A France-Lanord and JC Grossman, PHYSICAL REVIEW LETTERS, 122, 136001 (2019). (DOI: 10.1103/PhysRevLett.122.136001) (abstract)
Nanocrystallization in single-crystal copper under laser shock compression: A molecular dynamics study, QL Xiong and T Kitamura and ZH Li, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 752, 115-127 (2019). (DOI: 10.1016/j.msea.2019.02.086) (abstract)
Structure and dynamics in the lithium solvation shell of nonaqueous electrolytes, SH Han, SCIENTIFIC REPORTS, 9, 5555 (2019). (DOI: 10.1038/s41598-019-42050-y) (abstract)
Molecular investigations on the interactions of graphene, crude oil fractions and mineral aggregates at low, medium and high temperatures, M Shishehbor and MR Pouranian and MG Ramezani, PETROLEUM SCIENCE AND TECHNOLOGY, 37, 804-811 (2019). (DOI: 10.1080/10916466.2019.1566254) (abstract)
Optimizing the electrical conductivity of polymer nanocomposites under the shear field by hybrid fillers: Insights from molecular dynamics simulation, XH Duan and H Zhang and J Liu and YY Gao and XY Zhao and LQ Zhang, POLYMER, 168, 138-145 (2019). (DOI: 10.1016/j.polymer.2019.02.028) (abstract)
Nanostructure of Gasification Charcoal (Biochar), JW Martin and L Nyadong and C Ducati and M Manley-Harris and AG Marshall and M Kraft, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 53, 3538-3546 (2019). (DOI: 10.1021/acs.est.8b06861) (abstract)
The Role of Cohesiveness in the Permeability of the Spatial Assemblies of FG Nucleoporins, C Gu and A Vovk and TT Zheng and RD Coalson and A Zilman, BIOPHYSICAL JOURNAL, 116, 1204-1215 (2019). (DOI: 10.1016/j.bpj.2019.02.028) (abstract)
Interface Characterization Between Polyethylene/Silica in Engineered Cementitious Composites by Molecular Dynamics Simulation, S Zhou and N Vu-Bac and B Arash and HH Zhu and XY Zhuang, MOLECULES, 24, 1497 (2019). (DOI: 10.3390/molecules24081497) (abstract)
Effect of Alloying Elements on the alpha-gamma Phase Transformation in Iron, J Meiser and HM Urbassek, MATERIALS, 12, 1355 (2019). (DOI: 10.3390/ma12081355) (abstract)
Quantifying the role of interface atomic structure in the compressive response of Ti2AlN/TiAl composite using MD simulations, XL Han and P Liu and DL Sun and Q Wang, JOURNAL OF MATERIALS SCIENCE, 54, 5536-5550 (2019). (DOI: 10.1007/s10853-018-03237-2) (abstract)
Experimental and molecular dynamics simulation study on the glass formation of Cu-Zr-Al alloys, LCR Aliaga and LVPC Lima and GMB Domingues and IN Bastos and GA Evangelakis, MATERIALS RESEARCH EXPRESS, 6, 045202 (2019). (DOI: 10.1088/2053-1591/aaf97e) (abstract)
Elastic constants of graphene: Comparison of empirical potentials and DFT calculations, IV Lebedeva and AS Minkin and AM Popov and AA Knizhnik, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 108, 326-338 (2019). (DOI: 10.1016/j.physe.2018.11.025) (abstract)
Low temperature annealing of metals with electrical wind force effects, D Waryoba and Z Islam and BM Wang and A Haque, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 35, 465-472 (2019). (DOI: 10.1016/j.jmst.2018.09.069) (abstract)
Assessment of sub-surface damage during machining of additively manufactured Fe-TiC metal matrix composites, Y Pachaury and YC Shin, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 266, 173-183 (2019). (DOI: 10.1016/j.jmatprotec.2018.11.001) (abstract)
A new multi-resolution parallel framework for SPH, Z Ji and L Fu and XYY Hu and NA Adams, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 346, 1156-1178 (2019). (DOI: 10.1016/j.cma.2018.09.043) (abstract)
Molecular dynamics approach for behavior assessment of chitosan nanoparticles in carrying of donepezil and rivastigmine drug molecules, SV Mousavi and SM Hashemianzadeh, MATERIALS RESEARCH EXPRESS, 6, 045069 (2019). (DOI: 10.1088/2053-1591/aafec6) (abstract)
Stability analysis of endohedrally functionalized carbon nanotubes with pentagonal metallic nanowires: a molecular dynamics simulation approach, S Ajori and H Parsapour and R Ansari, MATERIALS RESEARCH EXPRESS, 6, 045056 (2019). (DOI: 10.1088/2053-1591/aafdc0) (abstract)
Fabrication of porous carbons from mesitylene for highly efficient CO2 capture: A rational choice improving the carbon loop, SC Qi and Y Liu and AZ Peng and DM Xue and X Liu and XQ Liu and LB Sun, CHEMICAL ENGINEERING JOURNAL, 361, 945-952 (2019). (DOI: 10.1016/j.cej.2018.12.167) (abstract)
Multiscale study of influence of interfacial decohesion on piezoresistivity of graphene/polymer nanocomposites, XX Lu and F Detrez and J Yvonnet and JB Bai, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 035001 (2019). (DOI: 10.1088/1361-651X/aafa58) (abstract)
Volume-based mixing rules for viscosities of methane plus n-butane liquid mixtures, V Pisarev and S Mistry, FLUID PHASE EQUILIBRIA, 484, 98-105 (2019). (DOI: 10.1016/j.fluid.2018.11.020) (abstract)
Evaluation of the SAFT-gamma Mie force field with solvation free energy calculations, IQ Matos and CRA Abreu, FLUID PHASE EQUILIBRIA, 484, 88-97 (2019). (DOI: 10.1016/j.fluid.2018.11.018) (abstract)
Lower bound on grain boundary solubility in immiscible alloys, L Yosef and Y Ashkenazy, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 035003 (2019). (DOI: 10.1088/1361-651X/aafd0d) (abstract)
Physical and chemical insights into molecular adsorption of copolymer's monomers on Rutile surface, DT Ta and AK Tieu and H Zhu and MH Le and TTH Ta and VN Tran and S Wan, CHEMICAL PHYSICS, 520, 8-20 (2019). (DOI: 10.1016/j.chemphys.2018.12.011) (abstract)
Atomistic simulation study of the helium effects on the deformation behavior in nickel bicrystals, YQ Ding and J Pencer and E Torres, JOURNAL OF NUCLEAR MATERIALS, 516, 247-254 (2019). (DOI: 10.1016/j.jnucmat.2019.01.018) (abstract)
Effects of wettability on explosive boiling of nanoscale liquid films: Whether the classical nucleation theory fails or not?, YH Wang and SY Wang and G Lu and XD Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 132, 1277-1283 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2018.12.091) (abstract)
A reduction of thermal conductivity of non-periodic Si/Ge superlattice nanowire: Molecular dynamics simulation, CW Zhang and H Zhou and Y Zeng and L Zheng and YL Zhan and KD Bi, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 132, 681-688 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2018.12.041) (abstract)
A first look at the performance of nano-grooved heat pipes, Y Akkus and CT Nguyen and AT Celebi and A Beskok, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 132, 280-287 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2018.12.022) (abstract)
Magic v.3: An integrated software package for systematic structure- based coarse-graining, A Mirzoev and L Nordenskiold and A Lyubartsev, COMPUTER PHYSICS COMMUNICATIONS, 237, 263-273 (2019). (DOI: 10.1016/j.cpc.2018.11.018) (abstract)
Structure and shear response of < 001 < tilt grain boundary in titanium nitride, L Zhang and L Wang and WS Yu and SP Shen and T Fu, CERAMICS INTERNATIONAL, 45, 5531-5546 (2019). (DOI: 10.1016/j.ceramint.2018.12.011) (abstract)
Role of interfaces in damage process of irradiated lithium aluminate nanocrystals, W Setyawan and DJ Senor and R Devanathan, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 102, 1982-1993 (2019). (DOI: 10.1111/jace.16051) (abstract)
Hydrogen and deuterium adsorption on uranium decorated graphene nanosheets: A combined molecular dynamics and density functional theory study, Z Ghalami and V Ghoulipour and A Khanchi, CURRENT APPLIED PHYSICS, 19, 536-541 (2019). (DOI: 10.1016/j.cap.2019.02.011) (abstract)
On the dynamic behaviors of silicon single crystal under nanosecond laser irradiation, QY Liu and J Zhou and YW Zhao and LC Xiong and TL Shi and YH Long, COMPUTATIONAL MATERIALS SCIENCE, 160, 420-429 (2019). (DOI: 10.1016/j.commatsci.2019.01.008) (abstract)
A bimodal microstructure for fatigue resistant metals by molecular dynamics simulations, WW Xu and K Ramirez and S Gomez and R Lee and S Hasan, COMPUTATIONAL MATERIALS SCIENCE, 160, 352-359 (2019). (DOI: 10.1016/j.commatsci.2019.01.026) (abstract)
Interactions between displacement cascade and dislocation and their influences on Peierls stress in Fe-20Cr-25Ni alloys, ZZ Lu and LB Xu and TY Chen and LZ Tan and HX Xu, COMPUTATIONAL MATERIALS SCIENCE, 160, 279-286 (2019). (DOI: 10.1016/j.commatsci.2018.12.018) (abstract)
Atomic simulation of void location effect on the void growth in nickel- based single crystal, JP Wang and JW Liang and ZX Wen and ZF Yue, COMPUTATIONAL MATERIALS SCIENCE, 160, 245-255 (2019). (DOI: 10.1016/j.commatsci.2018.12.053) (abstract)
Solidification dynamics and microstructure evolution in nanocrystalline cobalt, D Zhang and S Chaudhuri, COMPUTATIONAL MATERIALS SCIENCE, 160, 222-232 (2019). (DOI: 10.1016/j.commatsci.2018.10.008) (abstract)
Effects of dislocation density, temperature and Cr concentration on helium behavior in alpha-Fe, J Wang and LM Yu and Y Huang and HJ Li and YC Liu, COMPUTATIONAL MATERIALS SCIENCE, 160, 105-114 (2019). (DOI: 10.1016/j.commatsci.2018.12.054) (abstract)
Visualizing molecular phonons using eigenvectors with smallest eigenvalues of the atomic trajectories, HO Almisbahi and DA Faux and LH Tang and MF Abulkhair, COMPUTATIONAL MATERIALS SCIENCE, 160, 86-94 (2019). (DOI: 10.1016/j.commatsci.2019.01.002) (abstract)
StructOpt: A modular materials structure optimization suite incorporating experimental data and simulated energies, JJ Maldonis and ZN Xu and ZW Song and M Yu and T Mayeshiba and D Morgan and PM Voyles, COMPUTATIONAL MATERIALS SCIENCE, 160, 1-8 (2019). (DOI: 10.1016/j.commatsci.2018.12.052) (abstract)
Multiscale simulations of shale gas transport in micro/nano-porous shale matrix considering pore structure influence, H Yu and YB Zhu and X Jin and H Liu and HA Wu, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 64, 28-40 (2019). (DOI: 10.1016/j.jngse.2019.01.016) (abstract)
Molecular simulations of carbon allotropes in processes with creation and destruction of chemical bonds, E Tangarife and RI Gonzalez and C Cardenas and EM Bringa and E Munoz, CARBON, 144, 177-184 (2019). (DOI: 10.1016/j.carbon.2018.11.081) (abstract)
Nanotextures from orthogonal graphene ribbons: Thermal stability evaluation, Y Yang and K Cai and J Shi and YM Xie, CARBON, 144, 81-90 (2019). (DOI: 10.1016/j.carbon.2018.12.020) (abstract)
A general method to construct dislocations in atomistic simulations, JY Zhang and WZ Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 035008 (2019). (DOI: 10.1088/1361-651X/ab021a) (abstract)
Role of misorientation angle in twinning and dislocation slip for nano Mg bicrystals with 2-1-10 symmetric tilt grain boundaries under uniaxial compression and tension, CL Xu and L Yuan and R Shivpuri and DB Shan and B Guo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 035004 (2019). (DOI: 10.1088/1361-651X/ab0788) (abstract)
Atomistic approaches to cleavage of interfaces, M Cerny and P Sestak and P Rehak and M Vsianska and M Sob, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 035007 (2019). (DOI: 10.1088/1361-651X/ab0293) (abstract)
Effect of interphase zone on the overall elastic properties of nanoparticle-reinforced polymer nanocomposites, J Amraei and JE Jam and B Arab and RD Firouz-Abadi, JOURNAL OF COMPOSITE MATERIALS, 53, 1261-1274 (2019). (DOI: 10.1177/0021998318798443) (abstract)
Bridging two-liquid theory with molecular simulations for electrolytes: An investigation of aqueous NaCl solution, SH Saravi and A Ravichandran and R Khare and CC Chen, AICHE JOURNAL, 65, 1315-1324 (2019). (DOI: 10.1002/aic.16521) (abstract)
On the piezopotential properties of two-dimensional materials, J Zhang, NANO ENERGY, 58, 568-578 (2019). (DOI: 10.1016/j.nanoen.2019.01.086) (abstract)
B4C nanoskeleton enabled, flexible lithium-sulfur batteries, NN Song and Z Gao and YY Zhang and XD Li, NANO ENERGY, 58, 30-39 (2019). (DOI: 10.1016/j.nanoen.2019.01.018) (abstract)
Investigation of hydrogen diffusion in supercritical water: A molecular dynamics simulation study, X Zhao and H Jin, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 133, 718-728 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2018.12.164) (abstract)
Flow plate separation of cells based on elastic properties: a computational study, M Becton and RD Averett and XQ Wang, BIOMECHANICS AND MODELING IN MECHANOBIOLOGY, 18, 425-433 (2019). (DOI: 10.1007/s10237-018-1093-9) (abstract)
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Shock induced damage and fracture in SiC at elevated temperature and high strain rate, WH Li and EN Hahn and XH Yao and TC Germann and XQ Zhang, ACTA MATERIALIA, 167, 51-70 (2019). (DOI: 10.1016/j.actamat.2018.12.035) (abstract)
Atomistic modeling and analysis of hydride phase transformation in palladium nanoparticles, X Sun and MP Ariza and M Ortiz and KG Wang, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 125, 360-383 (2019). (DOI: 10.1016/j.jmps.2019.01.006) (abstract)
Equation of State of Fluid Methane from First Principles with Machine Learning Potentials, M Veit and SK Jain and S Bonakala and I Rudra and D Hohl and G Csanyi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 2574-2586 (2019). (DOI: 10.1021/acs.jctc.8b01242) (abstract)
Making the Best of a Bad Situation: A Multiscale Approach to Free Energy Calculation, M Invernizzi and M Parrinello, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 2187-2194 (2019). (DOI: 10.1021/acs.jctc.9b00032) (abstract)
OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order-n Algorithm in LAMMPS, SH Jamali and L Wolff and TM Becker and M de Groen and M Ramdin and R Hartkamp and A Bardow and TJH Vlugt and OA Moultos, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 59, 1290-1294 (2019). (DOI: 10.1021/acs.jcim.8b00939) (abstract)
Large polaron formation and its effect on electron transport in hybrid perovskites, F Zheng and LW Wang, ENERGY & ENVIRONMENTAL SCIENCE, 12, 1219-1230 (2019). (DOI: 10.1039/c8ee03369b) (abstract)
Tuning the interfacial thermal conductance via the anisotropic elastic properties of graphite, ZY Wei and F Yang and KD Bi and JK Yang and YF Chen, CARBON, 144, 109-115 (2019). (DOI: 10.1016/j.carbon.2018.12.024) (abstract)
Thermodynamic and transport properties of 1-allyl-3-methylimidazolium bis(trifluromethylsulfonyl)imide+1-propanol liquid mixtures: A Molecular Dynamics study, EG Blanco-Diaz and EO Castrejon-Gonzalez and IY Lopez- Cortes and M Ramos-Estrada and GA Iglesias-Silva, JOURNAL OF MOLECULAR LIQUIDS, 279, 662-668 (2019). (DOI: 10.1016/j.molliq.2019.01.150) (abstract)
Interaction of Congo Red, Evans Blue and Titan Yellow with doxorubicin in aqueous solutions. A molecular dynamics study, A Jagusiak and T Panczyk, JOURNAL OF MOLECULAR LIQUIDS, 279, 640-648 (2019). (DOI: 10.1016/j.molliq.2019.02.012) (abstract)
CHARMM-GUI Glycan Modeler for modeling and simulation of carbohydrates and glycoconjugates, SJ Park and J Lee and YF Qi and NR Kern and HS Lee and S Jo and I Joung and K Joo and J Lee and W Im, GLYCOBIOLOGY, 29, 320-331 (2019). (DOI: 10.1093/glycob/cwz003) (abstract)
Computational synthesis of highly cross-linked reverse osmosis polyamide membranes with optimization of monomer ratio, initial concentration, and reaction conditions, AA Din and YM Kim and HS Park and SE Nam and YI Park and JH Kim, DESALINATION AND WATER TREATMENT, 146, 8-21 (2019). (DOI: 10.5004/dwt.2019.23346) (abstract)
A semi-empirical fracture model for silicon cleavage fracture and its molecular dynamics study, QY Liu and J Zhou and JD Bao and YW Zhao and LC Xiong and TL Shi and YH Long, THEORETICAL AND APPLIED FRACTURE MECHANICS, 100, 86-92 (2019). (DOI: 10.1016/j.tafmec.2018.12.007) (abstract)
Interaction of low-energy electrons with surface polarity near ferroelastic domain boundaries, Z Zhao and N Barrett and Q Wu and D Martinotti and L Tortech and R Haumont and M Pellen and EKH Salje, PHYSICAL REVIEW MATERIALS, 3, 043601 (2019). (DOI: 10.1103/PhysRevMaterials.3.043601) (abstract)
Molecular dynamic simulation of orientation-dependent effect on silicon crystalline during sputtering process of focused ion beam, P Wang and QH Chen and Y Xing and Y Li and C Fang and XL Qiu, MICROSYSTEM TECHNOLOGIES-MICRO-AND NANOSYSTEMS-INFORMATION STORAGE AND PROCESSING SYSTEMS, 25, 1413-1422 (2019). (DOI: 10.1007/s00542-018-4151-4) (abstract)
Atomistic Study of the Effect of Magnesium Dopants on the Strength of Nanocrystalline Aluminum, A Kazemi and SF Yang, JOM, 71, 1209-1214 (2019). (DOI: 10.1007/s11837-019-03373-3) (abstract)
Investigation of the mechanical responses of copper nanowires based on molecular dynamics and coarse-grained molecular dynamics, YC Su and S Jiang and Y Gan and Z Chen and JM Lu, COMPUTATIONAL PARTICLE MECHANICS, 6, 177-190 (2019). (DOI: 10.1007/s40571-018-0205-8) (abstract)
Fracture of a silicon nanowire at ultra-large elastic strain, HT Zhang and KY Fung and Y Zhuang and K Cao and J Song and A Hu and Y Lu, ACTA MECHANICA, 230, 1441-1449 (2019). (DOI: 10.1007/s00707-017-2015-0) (abstract)
The Influence of Bond Angle on Thermophysical Properties of Three- Center Lennard-Jones Fluids: Computer Simulation and Theory, R Laghaei and AE Nasrabad, ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 233, 551-576 (2019). (DOI: 10.1515/zpch-2018-1199) (abstract)
Symmetry energy in neutron star matter, CO Dorso and GA Frank and JA Lopez, NUCLEAR PHYSICS A, 984, 77-98 (2019). (DOI: 10.1016/j.nuclphysa.2019.01.008) (abstract)
Influence of polyethylene cross-linked functionalization on the interfacial properties of carbon nanotube-reinforced polymer nanocomposites: a molecular dynamics study, S Haghighi and R Ansari and S Ajori, JOURNAL OF MOLECULAR MODELING, 25, 105 (2019). (DOI: 10.1007/s00894-019-3983-x) (abstract)
Molecular dynamics investigation of mechanical properties of single- layer phagraphene, AHN Shirazi, FRONTIERS OF STRUCTURAL AND CIVIL ENGINEERING, 13, 495-503 (2019). (DOI: 10.1007/s11709-018-0492-4) (abstract)
Average and local strain fields in nanocrystals, SM Xiong and SY Lee and IC Noyan, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 52, 262-273 (2019). (DOI: 10.1107/S1600576719000372) (abstract)
Observed edge radius behavior during MD nanomachining of silicon at a high uncut chip thickness, LN Abdulkadir and K Abou-El-Hossein, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 101, 1741-1757 (2019). (DOI: 10.1007/s00170-018-3001-y) (abstract)
Structural evolution in deformation-induced rejuvenation in metallic glasses: A cavity perspective, SQ Jiang and Y Huang and MZ Li, CHINESE PHYSICS B, 28, 046103 (2019). (DOI: 10.1088/1674-1056/28/4/046103) (abstract)
Crystal defects responsible for mechanical behaviors of a WC-Co composite at room and high temperatures - a simulation study, J Fang and XM Liu and H Lu and XW Liu and XY Song, ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 75 (2019). (DOI: 10.1107/S2052520619000295) (abstract)
The relaxed structure of intrinsic dislocation networks in semicoherent interfaces: predictions from anisotropic elasticity theory and comparison with atomistic simulations, A Vattre and N Abdolrahim and SS Navale and MJ Demkowicz, EXTREME MECHANICS LETTERS, 28, 50-57 (2019). (DOI: 10.1016/j.eml.2019.02.003) (abstract)
Distribution of Ionizable Groups in Polyampholyte Microgels Controls Interactions with Captured Proteins: From Blockade and "Levitation" to Accelerated Release, WJ Xu and AA Rudov and R Schroeder and IV Portnov and W Richtering and II Potemkin and A Pich, BIOMACROMOLECULES, 20, 1578-1591 (2019). (DOI: 10.1021/acs.biomac.8b01775) (abstract)
Ab Initio Derived Force Fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs, JP Durholt and G Fraux and FX Coudert and R Schmid, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 2420-2432 (2019). (DOI: 10.1021/acs.jctc.8b01041) (abstract)
Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field, A Mace and S Barthel and B Smit, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 2127-2141 (2019). (DOI: 10.1021/acs.jctc.8b01255) (abstract)
Thermophysical Properties of Binary Mixtures of n-Dodecane with n-Alkylcyclohexanes: Experimental Measurements and Molecular Dynamics Simulations, DJL Prak and BH Morrow and JS Cowart and PC Trulove and JA Harrison, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 64, 1550-1568 (2019). (DOI: 10.1021/acs.jced.8b01135) (abstract)
Ab initio molecular dynamics investigation on NaCl solution at diluted concentration, Y Ding, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1153, 25-33 (2019). (DOI: 10.1016/j.comptc.2019.02.012) (abstract)
High-throughput computational prediction of the cost of carbon capture using mixed matrix membranes, S Budhathoki and O Ajayi and JA Steckel and CE Wilmer, ENERGY & ENVIRONMENTAL SCIENCE, 12, 1255-1264 (2019). (DOI: 10.1039/c8ee02582g) (abstract)
Effect of Power Density on the Electrochemical Properties of Undoped Amorphous Carbon (a-C) Thin Films, T Palomaki and MA Caro and N Wester and S Sainio and J Etula and LS Johansson and JG Han and J Koskinen and T Laurila, ELECTROANALYSIS, 31, 746-755 (2019). (DOI: 10.1002/elan.201800738) (abstract)
Topologically Linked Chains in Confinement, G Amici and M Caraglio and E Orlandini and C Micheletti, ACS MACRO LETTERS, 8, 442-446 (2019). (DOI: 10.1021/acsmacrolett.9b00114) (abstract)
Influence of Counterion Structure on Conductivity of Polymerized Ionic Liquids, JR Keith and NJ Rebello and BJ Cowen and V Ganesan, ACS MACRO LETTERS, 8, 387-392 (2019). (DOI: 10.1021/acsmacrolett.9b00070) (abstract)
Molecular simulation of diffusion of rigidity-tuned nanoparticles in biological hydrogels, FL Tian and H Wang and HW Li and P Cheng and XH Shi, ACTA MECHANICA SINICA, 35, 376-383 (2019). (DOI: 10.1007/s10409-019-00858-x) (abstract)
Buckling of filamentous actin bundles in filopodial protrusions, YZ Wang and J Qian, ACTA MECHANICA SINICA, 35, 365-375 (2019). (DOI: 10.1007/s10409-019-00838-1) (abstract)
Study of a nanodroplet breakup through many-body dissipative particle dynamics, QC Nie and YH Zhong and HS Fang, PHYSICS OF FLUIDS, 31, 042007 (2019). (DOI: 10.1063/1.5088986) (abstract)
Thermal transport engineering in single layered graphene sheets via MD simulations: On the effect of nickel coating, M Azizinia and B Mehrafrooz and A Montazeri and A Rajabpour, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 138, 416-424 (2019). (DOI: 10.1016/j.ijthermalsci.2018.12.009) (abstract)
Stress-Assisted Structural Phase Transformation Enhances Ductility in Mo/Cu Bicontinuous Intertwined Composites, LJ He and N Abdolrahim, ACS APPLIED NANO MATERIALS, 2, 1890-1897 (2019). (DOI: 10.1021/acsanm.8b02219) (abstract)
PyLAT: Python LAMMPS Analysis Tools, MT Humbert and Y Zhang and EJ Maginn, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 59, 1301-1305 (2019). (DOI: 10.1021/acs.jcim.9b00066) (abstract)
Reactive molecular-dynamics study of onion-like carbon nanoparticle formation, G Ostroumova and N Orekhov and V Stegailov, DIAMOND AND RELATED MATERIALS, 94, 14-20 (2019). (DOI: 10.1016/j.diamond.2019.01.019) (abstract)
Diamond nanoscale surface processing and tribochemical wear mechanism, S Yuan and XG Guo and MG Lu and ZJ Jin and RK Kang and DM Guo, DIAMOND AND RELATED MATERIALS, 94, 8-13 (2019). (DOI: 10.1016/j.diamond.2019.02.012) (abstract)
Investigation of the graphene thermal motion by rainbow scattering, M Cosic and M Hadzijojic and R Rymzhanov and S Petrovic and S Bellucci, CARBON, 145, 161-174 (2019). (DOI: 10.1016/j.carbon.2019.01.020) (abstract)
Energy renormalization for coarse-graining polymers having different segmental structures, WJ Xia and NK Hansoge and WS Xu and FR Phelan and S Keten and JF Douglas, SCIENCE ADVANCES, 5, eaav4683 (2019). (DOI: 10.1126/sciadv.aav4683) (abstract)
The Temperature-Sensitive Anisotropic Negative Poisson's Ratio of Carbon Honeycomb, WR Wang and CW He and L Xie and Q Peng, NANOMATERIALS, 9, 487 (2019). (DOI: 10.3390/nano9040487) (abstract)
Vibrational Properties of Pd Nanocubes, A Flor and JM Feliu and CK Tsung and P Scardi, NANOMATERIALS, 9, 609 (2019). (DOI: 10.3390/nano9040609) (abstract)
Investigation of the Impact of Cross-Polymerization on the Structural and Frictional Properties of Alkylsilane Monolayers Using Molecular Simulation, JE Black and AZ Summers and CR Iacovella and PT Cummings and C McCabe, NANOMATERIALS, 9, 639 (2019). (DOI: 10.3390/nano9040639) (abstract)
Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe, R Aguirre and S Abdullah and XW Zhou and D Zubia, NANOMATERIALS, 9, 552 (2019). (DOI: 10.3390/nano9040552) (abstract)
Effect of Ionic Liquid Impregnation in Highly Water-Stable Metal- Organic Frameworks, Covalent Organic Frameworks, and CarbonBased Adsorbents for Post-combustion Flue Gas Treatment, M Maurya and JK SinghO, ENERGY & FUELS, 33, 3421-3428 (2019). (DOI: 10.1021/acs.energyfuels.9b00179) (abstract)
High Performance of Carbon Nanotube Refrigerators, TE Cantuario and AF Fonseca, ANNALEN DER PHYSIK, 531, 1800502 (2019). (DOI: 10.1002/andp.201800502) (abstract)
Janus dumbbells near surfaces modified with tethered chains, T Staszewski and M Borowko, ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 25, 459-468 (2019). (DOI: 10.1007/s10450-019-00030-8) (abstract)
Modified Embedded Atom Method Potential for Modeling the Thermodynamic Properties of High Thermal Conductivity Beryllium Oxide, J Wei and W Zhou and S Li and P Shen and S Ren and A Hu and WZ Zhou, ACS OMEGA, 4, 6339-6346 (2019). (DOI: 10.1021/acsomega.9b00174) (abstract)
Anomalous Stability of Two-Dimensional Ice Confined in Hydrophobic Nanopores, BX Cao and ES Xu and TS Li, ACS NANO, 13, 4712-4719 (2019). (DOI: 10.1021/acsnano.9b01014) (abstract)
Growth Mechanism of Five-Fold Twinned Ag Nanowires from Multiscale Theory and Simulations, X Qi and ZH Chen and TY Yan and KA Fichthorn, ACS NANO, 13, 4647-4656 (2019). (DOI: 10.1021/acsnano.9b00820) (abstract)
Microgels Adsorbed at Liquid-Liquid Interfaces: A Joint Numerical and Experimental Study, F Camerin and MA Fernandez-Rodriguez and L Rovigatti and MN Antonopoulou and N Gnan and A Ninarello and L Isa and E Zaccarelli, ACS NANO, 13, 4548-4559 (2019). (DOI: 10.1021/acsnano.9b00390) (abstract)
Interfacial Assembly of Tunable Anisotropic Nanoparticle Architectures, TY Tang and YL Zhou and G Arya, ACS NANO, 13, 4111-4123 (2019). (DOI: 10.1021/acsnano.8b08733) (abstract)
Achieving Highly Durable Random Alloy Nanocatalysts through Intermetallic Cores, JTL Gamler and A Leonardi and HM Ashberry and NN Daanen and Y Losovyj and RR Unocic and M Engel and SE Skrabalak, ACS NANO, 13, 4008-4017 (2019). (DOI: 10.1021/acsnano.8b08007) (abstract)
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics, CJ Bodenschatz and XH Zhang and TJ Xie and J Arvay and S Sarupria and RB Getman, JOVE-JOURNAL OF VISUALIZED EXPERIMENTS, e59284 (2019). (DOI: 10.3791/59284) (abstract)
A Method for Increasing the Efficiency of Thermal Regeneration of Silicalite-Based Sensor: Molecular Dynamics Simulation, DS Kutsova and EV Bogatikov and AN Shebanov and EN Bormontov, TECHNICAL PHYSICS LETTERS, 45, 364-365 (2019). (DOI: 10.1134/S1063785019040084) (abstract)
Computer Modeling of Lithium Intercalation and Deintercalation in a Silicene Channel, AE Galashev and KA Ivanichkina, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 93, 765-769 (2019). (DOI: 10.1134/S0036024419040137) (abstract)
Tuning molecular structure of tertiary amine catalysts for glucose isomerization, N Deshpande and EH Cho and AP Spanos and LC Lin and NA Brunelli, JOURNAL OF CATALYSIS, 372, 119-127 (2019). (DOI: 10.1016/j.jcat.2019.02.025) (abstract)
Influences of out-of-plane elastic energy and thermal effects on friction between graphene layers, Y Dong and FQ Wang and ZX Zhu and TJ He, AIP ADVANCES, 9, 045213 (2019). (DOI: 10.1063/1.5083883) (abstract)
Relation between the Shear and Dilatational Elastic Energies of Interstitial Defects in Metallic Crystals, RA Konchakov and AS Makarov and GV Afonin and MA Kretova and NP Kobelev and VA Khonik, JETP LETTERS, 109, 460-464 (2019). (DOI: 10.1134/S0021364019070063) (abstract)
Molecular Dynamics Insights for Screening the Ability of Polymers to Remove Pesticides from Water, FGA Estrada and JMC Marques and AJM Valente, CHEMISTRYOPEN, 8, 438-446 (2019). (DOI: 10.1002/open.201800293) (abstract)
Impact resistance of nanocellulose films with bioinspired Bouligand microstructures, X Qin and BC Marchi and ZX Meng and S Keten, NANOSCALE ADVANCES, 1, 1351-1361 (2019). (DOI: 10.1039/c8na00232k) (abstract)
Shape-Dependent Transport of Microparticles in Blood Flow: From Margination to Adhesion, HL Ye and ZQ Shen and Y Li, JOURNAL OF ENGINEERING MECHANICS, 145, 04019021 (2019). (DOI: 10.1061/(ASCE)EM.1943-7889.0001597) (abstract)
Revealing the interaction mechanism of peptide with specific platinum facets by stochastic tunneling-basin hopping method, SP Ju and JW Su and CH Lin and HY Chen, APPLIED SURFACE SCIENCE, 471, 904-911 (2019). (DOI: 10.1016/j.apsusc.2018.12.058) (abstract)
Numerical study of atomic scale deformation mechanisms of Ti grains with different crystallographic orientation subjected to scratch testing, AI Dmitriev and AY Nikonov and AR Shugurov and AV Panin, APPLIED SURFACE SCIENCE, 471, 318-327 (2019). (DOI: 10.1016/j.apsusc.2018.12.021) (abstract)
Na and Cl immobilization by size controlled calcium silicate hydrate nanometer pores, J Yang and YT Jia and DS Hou and P Wang and ZQ Jin and HS Shang and SC Li and TJ Zhao, CONSTRUCTION AND BUILDING MATERIALS, 202, 622-635 (2019). (DOI: 10.1016/j.conbuildmat.2019.01.066) (abstract)
Scale law of complex deformation transitions of nanotwins in stainless steel, AY Chen and LL Zhu and LG Sun and JB Liu and HT Wang and XY Wang and JH Yang and J Lu, NATURE COMMUNICATIONS, 10, 1403 (2019). (DOI: 10.1038/s41467-019-09360-1) (abstract)
Mechanisms of Oxygen Vacancy Aggregation in SiO2 and HfO2, DZ Gao and J Strand and MS Munde and AL Shluger, FRONTIERS IN PHYSICS, 7, 43 (2019). (DOI: 10.3389/fphy.2019.00043) (abstract)
Linear Complexions: Metastable Phase Formation and Coexistence at Dislocations, V Turlo and TJ Rupert, PHYSICAL REVIEW LETTERS, 122, 126102 (2019). (DOI: 10.1103/PhysRevLett.122.126102) (abstract)
Hydrogen storage on graphitic carbon nitride and its palladium nanocomposites: A multiscale computational approach, SJ Mandizadeh and EK Goharshadi, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 44, 8325-8340 (2019). (DOI: 10.1016/j.ijhydene.2019.02.071) (abstract)
Colossal barocaloric effects in plastic crystals, B Li and Y Kawakita and S Ohira-Kawamura and T Sugahara and H Wang and JF Wang and YN Chen and SI Kawaguchi and S Kawaguchi and K Ohara and K Li and DH Yu and R Mole and T Hattori and T Kikuchi and S Yano and Z Zhang and Z Zhang and WJ Ren and SC Lin and O Sakata and K Nakajima and ZD Zhang, NATURE, 567, 506-+ (2019). (DOI: 10.1038/s41586-019-1042-5) (abstract)
Water flow in carbon nanotubes: the role of tube chirality, A Sam and KV Prasad and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 6566-6573 (2019). (DOI: 10.1039/c9cp00429g) (abstract)
Neural network force fields for simple metals and semiconductors: construction and application to the calculation of phonons and melting temperatures, MRG Marques and J Wolff and C Steigemann and MAL Marques, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 6506-6516 (2019). (DOI: 10.1039/c8cp05771k) (abstract)
Revisiting the structures and energies of silicon < 110 & rang; symmetric tilt grain boundaries, L Wang and WS Yu and SP Shen, JOURNAL OF MATERIALS RESEARCH, 34, 1021-1033 (2019). (DOI: 10.1557/jmr.2018.437) (abstract)
Structure and properties of edge dislocations in BiFeO3, P Agrawal and M Campanini and A Rappe and S Liu and V Grillo and C Hebert and R Erni and D Passerone and MD Rossell, PHYSICAL REVIEW MATERIALS, 3, 034410 (2019). (DOI: 10.1103/PhysRevMaterials.3.034410) (abstract)
Heat-to-mechanical energy conversion in graphene: Manifestation of Umklapp enhancement with strain, D Shin and A Isacsson, JOURNAL OF APPLIED PHYSICS, 125, 125101 (2019). (DOI: 10.1063/1.5081902) (abstract)
Effect of Ion Valency on the Properties of the Carbon Dioxide-Methane- Brine System, YF Yang and MFAC Ruslan and AKN Nair and S Suno, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 2719-2727 (2019). (DOI: 10.1021/acs.jpcb.8b12033) (abstract)
Molecular Dynamics Study of Ternary Montmorillonite-MT2EtOH-Polyamide-6 Nanocomposite: Structural, Dynamical, and Mechanical Properties of the Interfacial Region, AS Skomorokhov and AA Knizhnik and BV Potapkin, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 2710-2718 (2019). (DOI: 10.1021/acs.jpcb.8b10982) (abstract)
Improved Intracellular Delivery of Polyarginine Peptides with Cargoes, JM Hu and YM Lou and FM Wu, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 2636-2644 (2019). (DOI: 10.1021/acs.jpcb.8b10483) (abstract)
Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations, S Liu and J Comer and ACT van Duin and DM van Duin and B Liu and JH Edgar, NANOSCALE, 11, 5607-5616 (2019). (DOI: 10.1039/c8nr10291k) (abstract)
Deviations from Vegard's law and evolution of the electrocatalytic activity and stability of Pt-based nanoalloys inside fuel cells by in operando X-ray spectroscopy and total scattering, V Petkov and Y Maswadeh and JA Vargas and SY Shan and H Kareem and ZP Wu and J Luo and CJ Zhong and S Shastri and P Kenesei, NANOSCALE, 11, 5512-5525 (2019). (DOI: 10.1039/c9nr01069f) (abstract)
The effect of interface atomic structure on the deformation mechanisms of Ti2AlN/TiAl composite under nanoindentation using MD simulations, P Liu and XL Han and DL Sun and Q Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 125002 (2019). (DOI: 10.1088/1361-648X/aafd0e) (abstract)
How Do Surfactants Control the Agglomeration of Clathrate Hydrates?, PM Naullage and AA Bertolazzo and V Molinero, ACS CENTRAL SCIENCE, 5, 428-439 (2019). (DOI: 10.1021/acscentsci.8b00755) (abstract)
Practical realization of a sub-lambda/2 acoustic jet, DV Canle and T Kekkonen and J Makinen and T Puranen and HJ Nieminen and A Kuronen and S Franssila and T Kotiaho and A Salmi and E Haeggstrom, SCIENTIFIC REPORTS, 9, 5189 (2019). (DOI: 10.1038/s41598-019-41335-6) (abstract)
Effects of microstructure formation on the stability of vapor-deposited glasses, AR Moore and G Huang and S Wolf and PJ Walsh and Z Fakhraai and RA Riggleman, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 116, 5937-5942 (2019). (DOI: 10.1073/pnas.1821761116) (abstract)
In Silico Screening of Green Plasticizers for Poly(vinyl chloride), HD Ozeren and M Balcik and MG Ahunbay and JR Elliott, MACROMOLECULES, 52, 2421-2430 (2019). (DOI: 10.1021/acs.macromol.8b02154) (abstract)
Gas-Phase Synthesis of Trimetallic Nanoparticles, JG Mattei and P Grammatikopoulos and JL Zhao and V Singh and J Vernieres and S Steinhauer and A Porkoyich and E Danielson and K Nordlund and F Djurabekova and M Sowwan, CHEMISTRY OF MATERIALS, 31, 2151-2163 (2019). (DOI: 10.1021/acs.chemmater.9b00129) (abstract)
Control of Stratification in Drying Particle Suspensions via Temperature Gradients, YF Tang and GS Grest and SF Cheng, LANGMUIR, 35, 4296-4304 (2019). (DOI: 10.1021/acs.langmuir.8b03659) (abstract)
Diffusion mechanism of oxygen ions in La2Zr2O7/YSZ composite ceramics, XY Liu and JW Che and H Yi and JC Zhang and GY Liang, JOURNAL OF ALLOYS AND COMPOUNDS, 778, 522-531 (2019). (DOI: 10.1016/j.jallcom.2018.11.221) (abstract)
Atomic-scale design of friction and energy dissipation, A Cammarata and P Nicolini and K Simonovic and E Ukraintsev and T Polcar, PHYSICAL REVIEW B, 99, 094309 (2019). (DOI: 10.1103/PhysRevB.99.094309) (abstract)
Doping in garnet-type electrolytes: Kinetic and thermodynamic effects from molecular dynamics simulations, M Mottet and A Marcolongo and T Laino and I Tavernelli, PHYSICAL REVIEW MATERIALS, 3, 035403 (2019). (DOI: 10.1103/PhysRevMaterials.3.035403) (abstract)
Effect of covalent functionalization and phase change matrix on heat transfer across graphene/phase change material interfaces, YJ Liu and D Zhang, APPLIED THERMAL ENGINEERING, 151, 38-45 (2019). (DOI: 10.1016/j.applthermaleng.2019.02.002) (abstract)
Molecular dynamics simulations showing 1-palmitoyl-2-oleoyl- phosphatidylcholine (POPC) membrane mechanoporation damage under different strain paths, MA Murphy and S Mun and MF Horstemeyer and MI Baskes and A Bakhtiary and MC LaPlaca and SR Gwaltney and LN Williams and RK Prabhu, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 37, 1346-1359 (2019). (DOI: 10.1080/07391102.2018.1453376) (abstract)
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies, IN Tsimpanogiannis and OA Moultos and LFM Franco and MBD Spera and M Erdos and IG Economou, MOLECULAR SIMULATION, 45, 425-453 (2019). (DOI: 10.1080/08927022.2018.1511903) (abstract)
Reactive molecular dynamics simulations of an excess proton in polyethylene glycol-water solutions, MT McDonnell and DJ Keffer, MOLECULAR SIMULATION, 45, 381-393 (2019). (DOI: 10.1080/08927022.2018.1557328) (abstract)
Effect of truncating electrostatic interactions on predicting thermodynamic properties of water-methanol systems, A Rahbari and R Hens and SH Jamali and M Ramdin and D Dubbeldam and TJH Vlugt, MOLECULAR SIMULATION, 45, 336-350 (2019). (DOI: 10.1080/08927022.2018.1547824) (abstract)
A molecular dynamics study of water-soluble polymers: analysis of force fields from atomistic simulations, SJ Rukmani and G Kupgan and DM Anstine and CM Colina, MOLECULAR SIMULATION, 45, 310-321 (2019). (DOI: 10.1080/08927022.2018.1531401) (abstract)
Ice adhesion mechanism on lubricant-impregnated surfaces using molecular dynamics simulations, AK Metya and JK Singh, MOLECULAR SIMULATION, 45, 394-402 (2019). (DOI: 10.1080/08927022.2018.1513649) (abstract)
The Effect of Thermal Contact Number on the Tube-Tube Contact Conductance of Single-Walled Carbon Nanotubes, XM Yang and XY Zhang and BY Cao, NANOMATERIALS, 9, 477 (2019). (DOI: 10.3390/nano9030477) (abstract)
Calculation of specific heat of polymers using molecular dynamics simulations, R Bhowmik and S Sihn and V Varshney and AK Roy and JP Vernon, POLYMER, 167, 176-181 (2019). (DOI: 10.1016/j.polymer.2019.02.013) (abstract)
Competitive effects of interfacial interactions on ion-tuned wettability by atomic simulations, HH Tian and FL Liu and X Jin and MR Wang, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 540, 495-500 (2019). (DOI: 10.1016/j.jcis.2018.12.108) (abstract)
Contact-line fluctuations and dynamic wetting, JC Fernandez-Toledano and TD Blake and J De Coninck, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 540, 322-329 (2019). (DOI: 10.1016/j.jcis.2019.01.041) (abstract)
Force-conductance spectroscopy of a single-molecule reaction, L Mejia and I Franco, CHEMICAL SCIENCE, 10, 3249-3256 (2019). (DOI: 10.1039/c8sc04830d) (abstract)
Bouncing window for colliding nanoparticles: Role of dislocation generation, ML Nietiadi and EN Millan and EM Bringa and HM Urbassek, PHYSICAL REVIEW E, 99, 032904 (2019). (DOI: 10.1103/PhysRevE.99.032904) (abstract)
Coarse-Grained Model of Oxidized Membranes and Their Interactions with Nanoparticles of Various Degrees of Hydrophobicity, CF Su and H Merlitz and F Thalmann and C Marques and JU Sommer, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 6839-6848 (2019). (DOI: 10.1021/acs.jpcc.8b11909) (abstract)
Molecular dynamics investigation of surface roughness scale effect on interfacial thermal conductance at solid-liquid interfaces, D Surblys and Y Kawagoe and M Shibahara and T Ohara, JOURNAL OF CHEMICAL PHYSICS, 150, 114705 (2019). (DOI: 10.1063/1.5081103) (abstract)
Refinement of thermostated molecular dynamics using backward error analysis, AJ Silveira and CRA Abreu, JOURNAL OF CHEMICAL PHYSICS, 150, 114110 (2019). (DOI: 10.1063/1.5085441) (abstract)
On the hydration of DOPE in solution, NH Rhys and IB Duffy and CL Sowden and CD Lorenz and SE McLain, JOURNAL OF CHEMICAL PHYSICS, 150, 115104 (2019). (DOI: 10.1063/1.5085736) (abstract)
Thermal transport at a nanoparticle-water interface: A molecular dynamics and continuum modeling study, A Rajabpour and R Seif and S Arabha and MM Heyhat and S Merabia and A Hassanali, JOURNAL OF CHEMICAL PHYSICS, 150, 114701 (2019). (DOI: 10.1063/1.5084234) (abstract)
Polymer nucleation under high-driving force, long-chain conditions: Heat release and the separation of time scales, KW Hall and S Percec and ML Klein, JOURNAL OF CHEMICAL PHYSICS, 150, 114901 (2019). (DOI: 10.1063/1.5084773) (abstract)
Soft-wall induced structure and dynamics of partially confined supercritical fluids, K Ghosh and CV Krishnamurthy, JOURNAL OF CHEMICAL PHYSICS, 150, 111102 (2019). (DOI: 10.1063/1.5092121) (abstract)
Pressure effects on the vibrational and rotational relaxation of vibrationally excited OH (nu, J) in an argon bath, R Chitsazi and AF Wagner, JOURNAL OF CHEMICAL PHYSICS, 150, 114303 (2019). (DOI: 10.1063/1.5063923) (abstract)
Local loop opening in untangled ring polymer melts: a detailed "Feynman test" of models for the large scale structure, RD Schram and A Rosa and R Everaers, SOFT MATTER, 15, 2418-2429 (2019). (DOI: 10.1039/c8sm02587h) (abstract)
Enhanced thermal transport across a bi-crystalline graphene-polymer interface: an atomistic approach, A Verma and R Kumar and A Parashar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 6229-6237 (2019). (DOI: 10.1039/c9cp00362b) (abstract)
Computational modelling of atomic layer etching of chlorinated germanium surfaces by argon, SL Zhang and YH Huang and G Tetiker and S Sriraman and A Paterson and R Faller, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 5898-5902 (2019). (DOI: 10.1039/c9cp00125e) (abstract)
Interfacial Domain Formation Enhances Electrochemical Synthesis, O Holloczki and R Macchieraldo and B Gleede and SR Waldvogel and B Kirchner, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 1192-1197 (2019). (DOI: 10.1021/acs.jpclett.9b00112) (abstract)
Influence of an amorphous surface layer on the mechanical properties of metallic nanoparticles under compression, AM Goryaeva and C Fusco and M Bugnet and J Amodeo, PHYSICAL REVIEW MATERIALS, 3, 033606 (2019). (DOI: 10.1103/PhysRevMaterials.3.033606) (abstract)
Controlling interface structure in nanoglasses produced through hydrostatic compression of amorphous nanoparticles, B Cheng and JR Trelewicz, PHYSICAL REVIEW MATERIALS, 3, 035602 (2019). (DOI: 10.1103/PhysRevMaterials.3.035602) (abstract)
Coarse-Grained Simulation of Full-Length Integrin Activation, TC Bidone and A Polley and J Jin and T Driscoll and DV Iwamoto and DA Calderwood and MA Schwartz and GA Voth, BIOPHYSICAL JOURNAL, 116, 1000-1010 (2019). (DOI: 10.1016/j.bpj.2019.02.011) (abstract)
Computational Analysis of Linker Defective Metal-Organic Frameworks for Membrane Separation Applications, H Kim and S Lee and J Kim, LANGMUIR, 35, 3917-3924 (2019). (DOI: 10.1021/acs.langmuir.8b04175) (abstract)
Monte Carlo Molecular Modeling of Temperature and Pressure Effects on the Interactions between Crystalline Calcium Silicate Hydrate Layers, T Honorio, LANGMUIR, 35, 3907-3916 (2019). (DOI: 10.1021/acs.langmuir.8b04156) (abstract)
Multiscale Comparison Study of Void Closure Law and Mechanism in the Bimetal Roll-Bonding Process, QD Zhang and S Li and R Li and BY Zhang, METALS, 9, 343 (2019). (DOI: 10.3390/met9030343) (abstract)
Effect of grain boundaries on the interfacial behaviour of graphene- polyethylene nanocomposite, A Verma and A Parashar and M Packirisamy, APPLIED SURFACE SCIENCE, 470, 1085-1092 (2019). (DOI: 10.1016/j.apsusc.2018.11.218) (abstract)
Strengthening-softening transition in yield strength of nanotwinned Cu, JW Xiao and HZ Yang and HX Liu and F Younus and B Xu and XY Zhang and YB Wang and B Wen, SCRIPTA MATERIALIA, 162, 372-376 (2019). (DOI: 10.1016/j.scriptamat.2018.11.049) (abstract)
Molecular dynamics simulations on fracture toughness of Al2O3-SiO2 glass-ceramics, BH Deng and J Luo and JT Harris and CM Smith and ME McKenzie, SCRIPTA MATERIALIA, 162, 277-280 (2019). (DOI: 10.1016/j.scriptamat.2018.11.034) (abstract)
Formation of < 100 > dislocation loop in bcc-Fe via the ternary loop reaction, XY Wang and N Gao and YN Wang and XY Wu and GG Shu and CL Li and QL Li and B Xu and W Liu, SCRIPTA MATERIALIA, 162, 204-208 (2019). (DOI: 10.1016/j.scriptamat.2018.11.002) (abstract)
Thermally activated twin thickening and solute softening in magnesium alloys - a molecular simulation study, P Yi and ML Falk, SCRIPTA MATERIALIA, 162, 195-199 (2019). (DOI: 10.1016/j.scriptamat.2018.11.021) (abstract)
Susceptibility of shear banding to chemical short-range order in metallic glasses, ZY Yang and YJ Wang and LH Dai, SCRIPTA MATERIALIA, 162, 141-145 (2019). (DOI: 10.1016/j.scriptamat.2018.11.001) (abstract)
Systematic coarse-graining of semicrystalline polyethylene, YY Li and V Agrawal and J Oswald, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 57, 331-342 (2019). (DOI: 10.1002/polb.24789) (abstract)
Atomistic simulation of the effect of carbon content and carbon-rich region on irradiation response of alpha-Fe on picosecond timescale, SM Zamzamian and M Samadfam and SA Feghhi and A Arjhangmehr, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 443, 70-78 (2019). (DOI: 10.1016/j.nimb.2019.01.050) (abstract)
Field effect in the viscosity of magnetic colloids studied by multi- particle collision dynamics, D Zablotsky, JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 474, 462-466 (2019). (DOI: 10.1016/j.jmmm.2018.10.065) (abstract)
Insight into the encapsulation of gemcitabine into boron- nitride nanotubes and gold cluster triggered release: A molecular dynamics simulation, F Shafiei and SM Hashemianzadeh and Y Bagheri, JOURNAL OF MOLECULAR LIQUIDS, 278, 201-212 (2019). (DOI: 10.1016/j.molliq.2019.01.020) (abstract)
Molecular dynamics study of propylene carbonate based concentrated electrolyte solutions for lithium ion batteries, M Mynam and B Ravikumar and B Rai, JOURNAL OF MOLECULAR LIQUIDS, 278, 97-104 (2019). (DOI: 10.1016/j.molliq.2018.12.153) (abstract)
Increasing topological diversity during computational "synthesis" of porous crystals: how and why, R Anderson and DA Gomez-Gualdron, CRYSTENGCOMM, 21, 1653-1665 (2019). (DOI: 10.1039/c8ce01637b) (abstract)
Evidence of a two-dimensional glass transition in graphene: Insights from molecular simulations, R Ravinder and R Kumar and M Agarwal and NMA Krishnan, SCIENTIFIC REPORTS, 9, 4517 (2019). (DOI: 10.1038/s41598-019-41231-z) (abstract)
Multifaceted Water Dynamics in Spherical Nanocages, M von Domaros and D Bratko and B Kirchner and G Hummer and A Luzar, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 5989-5998 (2019). (DOI: 10.1021/acs.jpcc.8b11567) (abstract)
Radiation stability of nanocrystalline single-phase multicomponent alloys, E Levo and F Granberg and D Utt and K Albe and K Nordlund and F Djurabekov, JOURNAL OF MATERIALS RESEARCH, 34, 854-866 (2019). (DOI: 10.1557/jmr.2019.19) (abstract)
Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals, M Ferguson and MS Moyano and GA Tribello and DE Crawford and EM Bringa and SL James and J Kohanoff and MG Del Popolo, CHEMICAL SCIENCE, 10, 2924-2929 (2019). (DOI: 10.1039/c8sc04971h) (abstract)
A molecular picture of surface interactions of organic compounds on prevalent indoor surfaces: limonene adsorption on SiO2, Y Fang and PSJ Lakey and S Riahi and AT McDonald and M Shrestha and DJ Tobias and M Shiraiwa and VH Grassian, CHEMICAL SCIENCE, 10, 2906-2914 (2019). (DOI: 10.1039/c8sc05560b) (abstract)
Molecular Dynamics Investigation of Polylysine Peptide Translocation through MoS2 Nanopores, A Nicolai and MDB Perez and P Delarue and V Meunier and M Drndic and P Senet, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 2342-2353 (2019). (DOI: 10.1021/acs.jpcb.8b10634) (abstract)
Shear heating, flow, and friction of confined molecular fluids at high pressure, JP Ewen and HY Gao and MH Muser and D Dini, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 5813-5823 (2019). (DOI: 10.1039/c8cp07436d) (abstract)
Micromechanical exfoliation of graphene on the atomistic scale, RC Sinclair and JL Suter and PV Coveney, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 5716-5722 (2019). (DOI: 10.1039/c8cp07796g) (abstract)
Droplet Coalescence is Initiated by Thermal Motion, S Perumanath and MK Borg and MV Chubynsky and JE Sprittles and JM Reese, PHYSICAL REVIEW LETTERS, 122, 104501 (2019). (DOI: 10.1103/PhysRevLett.122.104501) (abstract)
Grain Boundaries as Electrical Conduction Channels in Polycrystalline Monolayer WS2, YQ Zhou and SG Sarwat and GS Jung and MJ Buehler and H Bhaskaran and JH Warner, ACS APPLIED MATERIALS & INTERFACES, 11, 10189-10197 (2019). (DOI: 10.1021/acsami.8b21391) (abstract)
Solution NMR Analysis of Ligand Environment in Quaternary Ammonium- Terminated Self -Assembled Monolayers on Gold Nanoparticles: The Effect of Surface Curvature and Ligand Structure, M Wu and AM Vartanian and GN Chong and AK Pandiakumar and RJ Hamers and R Hernandez and CJ Murphy, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 141, 4316-4327 (2019). (DOI: 10.1021/jacs.8b11445) (abstract)
Two-dimensional scattering patterns of coarse-grained molecular dynamics model of filled polymer gels during uniaxial expansion, K Hagita, POLYMER, 166, 155-168 (2019). (DOI: 10.1016/j.polymer.2019.01.059) (abstract)
Local versus Global Stretched Mechanical Response in a Supercooled Liquid near the Glass Transition, BS Shang and J Rottler and PF Guan and JL Barrat, PHYSICAL REVIEW LETTERS, 122, 105501 (2019). (DOI: 10.1103/PhysRevLett.122.105501) (abstract)
Anderson Localization Quenches Thermal Transport in Aperiodic Superlattices, T Juntunen and O Vanska and I Tittonen, PHYSICAL REVIEW LETTERS, 122, 105901 (2019). (DOI: 10.1103/PhysRevLett.122.105901) (abstract)
Implicit Medium Model for Fractal Aggregate Polymer Nanocomposites: Linear Viscoelastic Properties, Y Wang and G Maurel and M Gouty and F Detcheverry and S Merabia, MACROMOLECULES, 52, 2021-2032 (2019). (DOI: 10.1021/acs.macromol.8b02455) (abstract)
Wetting of Polymer Brushes by Polymeric Nanodroplets, LIS Mensink and JH Snoeijer and S de Beer, MACROMOLECULES, 52, 2015-2020 (2019). (DOI: 10.1021/acs.macromol.8b02409) (abstract)
Tuning the Permeability of Dense Membranes by Shaping Nanoscale Potentials, WK Kim and M Kanduc and R Roa and J Dzubiella, PHYSICAL REVIEW LETTERS, 122, 108001 (2019). (DOI: 10.1103/PhysRevLett.122.108001) (abstract)
Electrospray molecular dynamics simulations using an octree-based Coulomb interaction method, NA Mehta and DA Levin, PHYSICAL REVIEW E, 99, 033302 (2019). (DOI: 10.1103/PhysRevE.99.033302) (abstract)
Adsorption behaviors of ether and aluminum surface: A molecular dynamics study, PG Liu and RC Sun and JP Liu, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 33, 1950028 (2019). (DOI: 10.1142/S0217979219500280) (abstract)
Differential anharmonicity and thermal expansion coefficient in 3C-SiC nanowires, ZM Hossain and F Elahi and ZC Zhang, PHYSICAL REVIEW B, 99, 115407 (2019). (DOI: 10.1103/PhysRevB.99.115407) (abstract)
Emergence of self-affine surfaces during adhesive wear, E Milanese and T Brink and R Aghababaei and JF Molinari, NATURE COMMUNICATIONS, 10, 1116 (2019). (DOI: 10.1038/s41467-019-09127-8) (abstract)
Enterovirus particles expel capsid pentamers to enable genome release, D Buchta and T Fuzik and D Hrebik and Y Levdansky and L Sukenik and L Mukhamedova and J Moravcova and R Vacha and P Plevka, NATURE COMMUNICATIONS, 10, 1138 (2019). (DOI: 10.1038/s41467-019-09132-x) (abstract)
Strain-Induced Structural Deformation Study of 2D MoxW(1-x) S-2, S Susarla and P Manimunda and YM Jaques and JA Hachtel and JC Idrobo and SAS Asif and DS Galvao and CS Tiwary and PM Ajayan, ADVANCED MATERIALS INTERFACES, 6, 1801262 (2019). (DOI: 10.1002/admi.201801262) (abstract)
Large intravalley scattering due to pseudo-magnetic fields in crumpled graphene, P Kun and G Kukucska and G Dobrik and J Koltai and J Kurti and LP Biro and L Tapaszto and P Nemes-Incze, NPJ 2D MATERIALS AND APPLICATIONS, 3, 11 (2019). (DOI: 10.1038/s41699-019-0094-6) (abstract)
Recrystallization as the governing mechanism of ion track formation, RA Rymzhanov and N Medvedev and JH O'Connell and AJ van Vuuren and VA Skuratov and AE Volkov, SCIENTIFIC REPORTS, 9, 3837 (2019). (DOI: 10.1038/s41598-019-40239-9) (abstract)
Key role of excess atomic volume in structural rearrangements at the front of moving partial dislocations in copper nanocrystals, SG Psakhie and KP Zolnikov and DS Kryzhevich and AV Korchuganov, SCIENTIFIC REPORTS, 9, 3867 (2019). (DOI: 10.1038/s41598-019-40409-9) (abstract)
Molecular mechanisms of mesoporous silica formation from colloid solution: Ripening-reactions arrest hollow network structures, B Becit and P Duchstein and D Zahn, PLOS ONE, 14, e0212731 (2019). (DOI: 10.1371/journal.pone.0212731) (abstract)
Designing Superlattice Structure via Self-Assembly of One-Component Polymer-Grafted Nanoparticles, GY Hou and XY Xia and J Liu and WC Wang and MJ Dong and LQ Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 2157-2168 (2019). (DOI: 10.1021/acs.jpcb.8b11118) (abstract)
Transferable Kinetic Monte Carlo Models with Thousands of Reactions Learned from Molecular Dynamics Simulations, EZ Chen and Q Yang and V Dufour-Decieux and CA Sing-Long and R Freitas and EJ Reed, JOURNAL OF PHYSICAL CHEMISTRY A, 123, 1874-1881 (2019). (DOI: 10.1021/acs.jpca.8b09947) (abstract)
Structural evolution and dislocation behaviour during nano-rolling process of FCC metals: A molecular dynamics simulation based investigation, KV Reddy and S Pal, JOURNAL OF APPLIED PHYSICS, 125, 095101 (2019). (DOI: 10.1063/1.5085750) (abstract)
Compositional relaxation on the approach to the glass transition in a model trehalose solution, SDW Hannam and PJ Daivis and G Bryant, PHYSICAL REVIEW E, 99, 032602 (2019). (DOI: 10.1103/PhysRevE.99.032602) (abstract)
Perforating Freestanding Molybdenum Disulfide Monolayers with Highly Charged Ions, R Kozubek and M Tripathi and M Ghorbani-Asl and S Kretschmer and L Madauss and E Pollmann and M O'Brien and N McEvoy and U Ludacka and T Susi and GS Duesberg and RA Wilhelm and AV Krasheninnikov and J Kotakoski and M Schleberger, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 904-910 (2019). (DOI: 10.1021/acs.jpclett.8b03666) (abstract)
Improving collective variables: The case of crystallization, YY Zhang and HY Niu and G Piccini and D Mendels and M Parrinello, JOURNAL OF CHEMICAL PHYSICS, 150, 094509 (2019). (DOI: 10.1063/1.5081040) (abstract)
Statistics of small length scale density fluctuations in supercooled viscous liquids, UR Pedersen, JOURNAL OF CHEMICAL PHYSICS, 150, 094505 (2019). (DOI: 10.1063/1.5080277) (abstract)
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5, A Lamaire and J Wieme and SMJ Rogge and M Waroquier and V Van Speybroeck, JOURNAL OF CHEMICAL PHYSICS, 150, 094503 (2019). (DOI: 10.1063/1.5085649) (abstract)
Interface height fluctuations and surface tension of driven liquids with time-dependent dynamics, C del Junco and S Vaikuntanathan, JOURNAL OF CHEMICAL PHYSICS, 150, 094708 (2019). (DOI: 10.1063/1.5042251) (abstract)
Conformation-induced separation of 3-chloropropene from 1-chloropropane through nanoporous monolayer graphenes, YX Xu and YJ Zhang and S Wang and JB Xu and C Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 5170-5177 (2019). (DOI: 10.1039/c9cp00137a) (abstract)
Penetration of nanoparticles across a lipid bilayer: effects of particle stiffness and surface hydrophobicity, S Wang and H Guo and YF Li and XJ Li, NANOSCALE, 11, 4025-4034 (2019). (DOI: 10.1039/c8nr09381d) (abstract)
Novel pressure-induced topological phase transitions of supercooled liquid and amorphous silicene, NA Huy and LT Nguyen and DLT Nguyen and TQ Truong and L Ong and VV Hoang and GH Nguyen, JOURNAL OF PHYSICS- CONDENSED MATTER, 31, 095403 (2019). (DOI: 10.1088/1361-648X/aaf402) (abstract)
Melting of bcc crystal Ta without the Lindemann criterion, X Fan and D Pan and M Li, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 095402 (2019). (DOI: 10.1088/1361-648X/aaf7f1) (abstract)
Fabrication of nanoribbons by dielectrophoresis assisted cold welding of gold nanoparticles on mica substrate, SH Cha and SH Kang and YJ Lee and JH Kim and EY Ahn and Y Park and S Cho, SCIENTIFIC REPORTS, 9, 3629 (2019). (DOI: 10.1038/s41598-019-40248-8) (abstract)
Voronoi volume recovery during plastic deformation in deep-notched metallic glasses, W Cui and J Pan and DJ Blackwood and Y Li, JOURNAL OF ALLOYS AND COMPOUNDS, 776, 460-468 (2019). (DOI: 10.1016/j.jallcom.2018.10.238) (abstract)
Improving plasticity of metallic glass by electropulsing-assisted surface severe plastic deformation, C Ma and S Suslov and C Ye and YL Dong, MATERIALS & DESIGN, 165, 107581 (2019). (DOI: 10.1016/j.matdes.2019.107581) (abstract)
Deformation Twinning in Polycrystalline Mg Microstructures at High Strain Rates at the Atomic Scales, G Agarwal and AM Dongare, SCIENTIFIC REPORTS, 9, 3550 (2019). (DOI: 10.1038/s41598-019-39958-w) (abstract)
Healing mechanism of multi-vacancy defective graphene under carbon irradiation, LK Wang and FL Duan, FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 27, 247-255 (2019). (DOI: 10.1080/1536383X.2019.1566223) (abstract)
Effect of Defects on the Mechanical and Thermal Properties of Graphene, MY Li and TZX Deng and B Zheng and Y Zhang and YG Liao and HM Zhou, NANOMATERIALS, 9, 347 (2019). (DOI: 10.3390/nano9030347) (abstract)
Thermal Conductivity of Defective Graphene Oxide: A Molecular Dynamic Study, Y Yang and J Cao and N Wei and DH Meng and LN Wang and GH Ren and RX Yan and N Zhang, MOLECULES, 24, 1103 (2019). (DOI: 10.3390/molecules24061103) (abstract)
Atomistic modeling of interfacial segregation and structural transitions in ternary alloys, Y Hu and TJ Rupert, JOURNAL OF MATERIALS SCIENCE, 54, 3975-3993 (2019). (DOI: 10.1007/s10853-018-3139-x) (abstract)
Cavitation inception of water with solid nanoparticles: A molecular dynamics study, BX Li and YW Gu and M Chen, ULTRASONICS SONOCHEMISTRY, 51, 120-128 (2019). (DOI: 10.1016/j.ultsonch.2018.10.036) (abstract)
Molecular dynamics study of copper nanosprings with/without twin boundary structures, F Zhang and JQ Zhou, MATERIALS RESEARCH EXPRESS, 6, 035032 (2019). (DOI: 10.1088/2053-1591/aaf7c4) (abstract)
A molecular dynamics study on stress generation during thin film growth, XY Zhou and XX Yu and D Jacobson and GB Thompson, APPLIED SURFACE SCIENCE, 469, 537-552 (2019). (DOI: 10.1016/j.apsusc.2018.09.253) (abstract)
Polymer spreading on substrates with nanoscale grooves using molecular dynamics, BA Noble and B Raeymaekers, NANOTECHNOLOGY, 30, 095701 (2019). (DOI: 10.1088/1361-6528/aaf7cc) (abstract)
Structural transformations during periodic deformation of low-porosity amorphous materials, NV Priezjev and MA Makeev, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 025004 (2019). (DOI: 10.1088/1361-651X/aaf615) (abstract)
Methods for the determination of diffusionless transformation conditions from atomistic simulations, DE Dickel and CD Barrett, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 023001 (2019). (DOI: 10.1088/1361-651X/aaf6e2) (abstract)
Optimizing Atomic Structures through Geno-Mathematical Programming, A Lahti and R Ostermark and K Kokko, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 25, 911-927 (2019). (DOI: 10.4208/cicp.OA-2017-0253) (abstract)
Diffusion behaviour of water confined in deformed carbon nanotubes, BHS Mendonca and DN de Freitas and MH Kohler and RJC Batista and MC Barbosa and AB de Oliveira, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 517, 491-498 (2019). (DOI: 10.1016/j.physa.2018.11.042) (abstract)
Nanoscale heat pipe using surface-diffusion-driven condensate return, E Norouzi and C Park and G Hwang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 130, 1238-1248 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2018.11.021) (abstract)
Investigation of PTFE Tribological Properties Using Molecular Dynamics Simulation, D Pan and BL Fan and XW Qi and YL Yang and XH Hao, TRIBOLOGY LETTERS, 67, 28 (2019). (DOI: 10.1007/s11249-019-1141-3) (abstract)
Strain engineering of friction between graphene layers, X Lin and HW Zhang and ZR Guo and TC Chang, TRIBOLOGY INTERNATIONAL, 131, 686-693 (2019). (DOI: 10.1016/j.triboint.2018.11.028) (abstract)
Insights on low-friction mechanism of amorphous carbon films from reactive molecular dynamics study, X Li and AY Wang and KR Lee, TRIBOLOGY INTERNATIONAL, 131, 567-578 (2019). (DOI: 10.1016/j.triboint.2018.11.021) (abstract)
Mechanical response of gasoline soot nanoparticles under compression: An in situ TEM study, IZ Jenei and F Dassenoy and T Epicier and A Khajeh and A Martini and D Uy and H Ghaednia and A Gangopadhyay, TRIBOLOGY INTERNATIONAL, 131, 446-453 (2019). (DOI: 10.1016/j.triboint.2018.11.001) (abstract)
Fatigue-driven acceleration of abnormal grain growth in nanocrystalline wires, SM Foiles and F Abdeljawad and A Moore and BL Boyce, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 025008 (2019). (DOI: 10.1088/1361-651X/aaf75d) (abstract)
Improving accuracy of interatomic potentials: more physics or more data? A case study of silica, IS Novikov and AV Shapeev, MATERIALS TODAY COMMUNICATIONS, 18, 74-80 (2019). (DOI: 10.1016/j.mtcomm.2018.11.008) (abstract)
Spectral mapping of thermal transport across SiC-water interfaces, CU Gonzalez-Valle and B Ramos-Alvarado, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 131, 645-653 (2019). (DOI: 10.1016/j.ijheatmasstransfer.2018.11.101) (abstract)
Strength nature of two-dimensional woven nanofabrics under biaxial tension, YF Li and S Lahkar and QY Wei and PZ Qiao and H Ye, INTERNATIONAL JOURNAL OF DAMAGE MECHANICS, 28, 367-379 (2019). (DOI: 10.1177/1056789518769343) (abstract)
Comparison of fracture behavior of defective armchair and zigzag graphene nanoribbons, J Zhang and T Ragab and C Basaran, INTERNATIONAL JOURNAL OF DAMAGE MECHANICS, 28, 325-345 (2019). (DOI: 10.1177/1056789518764282) (abstract)
Dynamic meshing force and blunt effects on atomistic scale ductile- brittle behavior of the crack in bcc iron, ZF Zhao and FL Chu, ENGINEERING FRACTURE MECHANICS, 208, 131-150 (2019). (DOI: 10.1016/j.engfracmech.2019.01.014) (abstract)
Defects guided wrinkling in graphene on copper substrate, ZQ Pang and B Deng and ZF Liu and HL Peng and YJ Wei, CARBON, 143, 736-742 (2019). (DOI: 10.1016/j.carbon.2018.11.059) (abstract)
Effects of grain boundary on wear of graphene at the nanoscale: A molecular dynamics study, J Zhang and XC Chen and Q Xu and TB Ma and YZ Hu and H Wang and AK Tieu and JB Luo, CARBON, 143, 578-586 (2019). (DOI: 10.1016/j.carbon.2018.11.067) (abstract)
Graphene oxide model with desirable structural and chemical properties, Q Qiao and C Liu and W Gao and LL Huang, CARBON, 143, 566-577 (2019). (DOI: 10.1016/j.carbon.2018.11.063) (abstract)
Self-tearing and self-peeling of folded graphene nanoribbons, AF Fonseca and DS Galvao, CARBON, 143, 230-239 (2019). (DOI: 10.1016/j.carbon.2018.11.020) (abstract)
Unexpected anisotropy of (14,14,14)-Graphyne: A comprehensive study on the thermal transport properties of graphyne based nanomaterials, YF Gao and XL Zhang and DW Tang and M Hu, CARBON, 143, 189-199 (2019). (DOI: 10.1016/j.carbon.2018.11.017) (abstract)
Prediction of strain-controlled adhesion in a single-layer covalent organic framework, MY Suarez-Villagran and T Botari and JH Miller and LD Machado, CARBON, 143, 172-178 (2019). (DOI: 10.1016/j.carbon.2018.11.002) (abstract)
The negative Poisson's ratio and strengthening mechanism of nanolayered graphene/Cu composites, C Zhang and C Lu and LQ Pei and JQ Li and R Wang and K Tieu, CARBON, 143, 125-137 (2019). (DOI: 10.1016/j.carbon.2018.10.097) (abstract)
Non equilibrium molecular dynamics simulation study of thermal conductivity in doped graphene nanoribbons, AC Kipper and LB da Silva, PHYSICA B-CONDENSED MATTER, 556, 1-5 (2019). (DOI: 10.1016/j.physb.2018.12.026) (abstract)
On the structural analysis of ordered B2 AlNi nanoparticles obtained using freezing simulations, M Settem, INTERMETALLICS, 106, 115-123 (2019). (DOI: 10.1016/j.intermet.2018.12.018) (abstract)
A molecular dynamics study on the thermal conductivities of single- and multi-layer two-dimensional borophene, T Liang and P Zhang and P Yuan and SP Zhai and DG Yang, NANO FUTURES, 3, 015001 (2019). (DOI: 10.1088/2399-1984/aafc8c) (abstract)
MIST: A simple and efficient molecular dynamics abstraction library for integrator development, I Bethune and R Banisch and E Breitmoser and ABK Collis and G Gibb and G Gobbo and C Matthews and GJ Ackland and BJ Leimkuhler, COMPUTER PHYSICS COMMUNICATIONS, 236, 224-236 (2019). (DOI: 10.1016/j.cpc.2018.10.006) (abstract)
Optimal determination of force field parameters for reduced molecular dynamics model, HS Kim and JH Kim and SH Cha and S Cho, COMPUTER PHYSICS COMMUNICATIONS, 236, 86-94 (2019). (DOI: 10.1016/j.cpc.2018.10.019) (abstract)
Ignition and combustion of nano-sized aluminum particles: A reactive molecular dynamics study, PG Liu and JP Liu and MJ Wang, COMBUSTION AND FLAME, 201, 276-289 (2019). (DOI: 10.1016/j.combustflame.2018.12.033) (abstract)
Effect of dynamic adjustment of diamond tools on nano-cutting behavior of single-crystal silicon, MH Wang and SY You and FN Wang and Q Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 125, 176 (2019). (DOI: 10.1007/s00339-019-2436-9) (abstract)
A theoretical analysis on self-collapsing of nanotubes, XH Meng and BW Zhang and H Li and FW Li and Z Kang and M Li and YL Chen, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 160, 51-58 (2019). (DOI: 10.1016/j.ijsolstr.2018.10.016) (abstract)
Influence of the coefficient of uniformity on the size and frequency of constrictions in sand filters, HF Taylor and C O'Sullivan and T Shire and WW Moinet, GEOTECHNIQUE, 69, 274-282 (2019). (DOI: 10.1680/jgeot.17.T.051) (abstract)
Designing nanoporosity in a swollen polymer for the controlled release of a highly volatile fragrance, XW Chen and A Bhardwaj and NSI Sharifah and LL Zhang and SM Man and Y Andriani and WS Tan, FLAVOUR AND FRAGRANCE JOURNAL, 34, 124-132 (2019). (DOI: 10.1002/ffj.3484) (abstract)
Fundamental mechanism of BCC-FCC phase transition from a constructed PdCu potential through molecular dynamics simulation, W Wei and LC Liu and HR Gong and M Song and ML Chang and DC Chen, COMPUTATIONAL MATERIALS SCIENCE, 159, 440-447 (2019). (DOI: 10.1016/j.commatsci.2018.12.037) (abstract)
Tensile behavior of gamma/alpha(2) interface system in lamellar TiAl alloy via molecular dynamics, W Li and YJ Yin and Q Xu and JX Zhou and H Nan and XY Ji and X Shen and X Feng and W Yu and ZX Tu and N Pang, COMPUTATIONAL MATERIALS SCIENCE, 159, 397-402 (2019). (DOI: 10.1016/j.commatsci.2018.12.043) (abstract)
Nanomechanics of single layer hybrid boron nitride-carbon nanosheets: A molecular dynamics study, V Vijayaraghavan and LC Zhang, COMPUTATIONAL MATERIALS SCIENCE, 159, 376-384 (2019). (DOI: 10.1016/j.commatsci.2018.12.042) (abstract)
Investigation on fracture of pre-cracked single-layer graphene sheets, XF Liu and ZW Bie and JB Wang and LG Sun and ML Tian and E Oterkus and XQ He, COMPUTATIONAL MATERIALS SCIENCE, 159, 365-375 (2019). (DOI: 10.1016/j.commatsci.2018.12.014) (abstract)
The effect of grain-size on fracture of polycrystalline silicon carbide: A multiscale analysis using a molecular dynamics-peridynamics framework, S Gur and MR Sadat and GN Frantziskonis and S Bringuier and LY Zhang and K Muralidharan, COMPUTATIONAL MATERIALS SCIENCE, 159, 341-348 (2019). (DOI: 10.1016/j.commatsci.2018.12.038) (abstract)
Reversing rotation of a nanomotor by introducing a braking BNC nanotube, HL Jin and HY Duan and J Shi, COMPUTATIONAL MATERIALS SCIENCE, 159, 327-332 (2019). (DOI: 10.1016/j.commatsci.2018.12.031) (abstract)
Graphene kirigami as reinforcement and interfacial bonding effect for toughness and strength of silicon-based nanocomposites, YF Wang and CG Wang and YC Zhang and HF Tan, COMPUTATIONAL MATERIALS SCIENCE, 159, 306-315 (2019). (DOI: 10.1016/j.commatsci.2018.12.034) (abstract)
Tensile response of (110) twist grain boundaries in tungsten: A molecular dynamics study, YX Feng and JX Shang and SJ Qin, COMPUTATIONAL MATERIALS SCIENCE, 159, 265-272 (2019). (DOI: 10.1016/j.commatsci.2018.12.028) (abstract)
Structure and dynamics of B2O3 melts and glasses: From ab initio to classical molecular dynamics simulations, C Scherer and F Schmid and M Letz and J Horbach, COMPUTATIONAL MATERIALS SCIENCE, 159, 73-85 (2019). (DOI: 10.1016/j.commatsci.2018.12.001) (abstract)
Atomistic simulations of hydrogen effects on tensile deformation behaviour of 001 twist grain boundaries in nickel, JQ Li and C Lu and LQ Pei and C Zhang and R Wang and K Tieu, COMPUTATIONAL MATERIALS SCIENCE, 159, 12-23 (2019). (DOI: 10.1016/j.commatsci.2018.11.048) (abstract)
Reduced interfacial adhesion in glass fibre-epoxy composites due to water absorption via molecular dynamics simulations, MT Stoffels and MP Staiger and CM Bishop, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 118, 99-105 (2019). (DOI: 10.1016/j.compositesa.2018.12.018) (abstract)
An atomically-thin graphene reverse electrodialysis system for efficient energy harvesting from salinity gradient, YJ Fu and X Guo and YH Wang and XW Wang and JM Xue, NANO ENERGY, 57, 783-790 (2019). (DOI: 10.1016/j.nanoen.2018.12.075) (abstract)
Atomistic analysis of the thermomechanical properties of Sn-Ag-Cu solder materials at the nanoscale with the MEAM potential, M Motalab and R Paul and S Saha and S Mojumder and T Ahmed and JC Suhling, JOURNAL OF MOLECULAR MODELING, 25, 59 (2019). (DOI: 10.1007/s00894-019-3939-1) (abstract)
Carbon Permeation: The Prerequisite Elementary Step in Iron-Catalyzed Fischer-Tropsch Synthesis, R Gao and XC Liu and Z Cao and XW Liu and K Lu and D Ma and Y Yang and YW Li and R Hoffmann and XD Wen, CATALYSIS LETTERS, 149, 645-664 (2019). (DOI: 10.1007/s10562-018-02651-0) (abstract)
Zigzag pore based molecular simulation on the separation of CO2/CH4 mixture by carbon membrane, YQ Pan and L He and W Wang and TH Wang and L Yu, CANADIAN JOURNAL OF CHEMICAL ENGINEERING, 97, 727-733 (2019). (DOI: 10.1002/cjce.23235) (abstract)
Electronic structure at coarse-grained resolutions from supervised machine learning, NE Jackson and AS Bowen and LW Antony and MA Webb and V Vishwanath and JJ de Pablo, SCIENCE ADVANCES, 5, eaav1190 (2019). (DOI: 10.1126/sciadv.aav1190) (abstract)
Transferability of interatomic potentials for molybdenum and silicon, Y Lysogorskiy and T Hammerschmidt and J Janssen and J Neugebauer and R Drautz, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 025007 (2019). (DOI: 10.1088/1361-651X/aafd13) (abstract)
High-resolution transmission electron microscopy investigation of diffusion in metallic glass multilayer films, SV Ketov and YP Ivanov and D Sopu and DV Louzguine-Luzgin and C Suryanarayana and AO Rodin and T Schoberl and AL Greer and J Eckert, MATERIALS TODAY ADVANCES, 1, 100004 (2019). (DOI: 10.1016/j.mtadv.2019.01.003) (abstract)
Characterization of Young's modulus and thermal conductivity of graphene/epoxy nanocomposites, TY Wang and PY Tseng and JL Tsai, JOURNAL OF COMPOSITE MATERIALS, 53, 835-847 (2019). (DOI: 10.1177/0021998318791681) (abstract)
Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials, A Singraber and J Behler and C Dellago, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 1827-1840 (2019). (DOI: 10.1021/acs.jctc.8b00770) (abstract)
Optimizing the performance of reactive molecular dynamics simulations for many-core architectures, HM Aktulga and C Knight and P Coffman and KA O'Hearn and TR Shan and W Jiang, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 33, 304-321 (2019). (DOI: 10.1177/1094342017746221) (abstract)
ESPResSo 4.0-an extensible software package for simulating soft matter systems, F Weik and R Weeber and K Szuttor and K Breitsprecher and J de Graaf and M Kuron and J Landsgesell and H Menke and D Sean and C Holm, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 227, 1789-1816 (2019). (DOI: 10.1140/epjst/e2019-800186-9) (abstract)
The Rich Solid-State Phase Behavior of L-Phenylalanine: Disappearing Polymorphs and High Temperature Forms, HM Cuppen and MMH Smets and AM Krieger and JA van den Ende and H Meekes and ERH van Eck and CH Gorbitz, CRYSTAL GROWTH & DESIGN, 19, 1709-1719 (2019). (DOI: 10.1021/acs.cgd.8b01655) (abstract)
i-PI 2.0: A universal force engine for advanced molecular simulations, V Kapil and M Rossi and O Marsalek and R Petraglia and Y Litman and T Spura and BQ Cheng and A Cuzzocrea and RH Meissner and DM Wilkins and BA Helfrecht and P Juda and SP Bienvenue and W Fang and J Kessler and I Poltavsky and S Vandenbrande and J Wieme and C Corminboeuf and TD Kuhne and DE Manolopoulos and TE Markland and JO Richardson and A Tkatchenko and GA Tribello and V Van Speybroeck and M Ceriotti, COMPUTER PHYSICS COMMUNICATIONS, 236, 214-223 (2019). (DOI: 10.1016/j.cpc.2018.09.020) (abstract)
Nonequilibrium free-energy calculations of fluids using LAMMPS, RP Leite and M de Koning, COMPUTATIONAL MATERIALS SCIENCE, 159, 316-326 (2019). (DOI: 10.1016/j.commatsci.2018.12.029) (abstract)
Molecular Dynamics Simulation of Unstable Equilibrium of a Spherical Nucleus for Determining the Interfacial Energy in a Pb-Cu Two-Component System, VV Korolev and VM Samsonov and PV Protsenko, COLLOID JOURNAL, 81, 105-109 (2019). (DOI: 10.1134/S1061933X19020066) (abstract)
A study of deformation behavior and phase transformation in 4H-SiC during nanoindentation process via molecular dynamics simulation, B Zhu and D Zhao and HW Zhao, CERAMICS INTERNATIONAL, 45, 5150-5157 (2019). (DOI: 10.1016/j.ceramint.2018.10.261) (abstract)
Effect of Peptide Sequence on the LCST-Like Transition of Elastin-Like Peptides and Elastin-Like Peptide-Collagen-Like Peptide Conjugates: Simulations and Experiments, A Prhashanna and PA Taylor and JY Qin and KL Kiick and A Jayaraman, BIOMACROMOLECULES, 20, 1178-1189 (2019). (DOI: 10.1021/acs.biomac.8b01503) (abstract)
The interplay and impact of strain and defect association on the conductivity of rare-earth substituted ceria, GF Harrington and LX Sun and B Yildiz and K Sasaki and NH Perry and HL Tuller, ACTA MATERIALIA, 166, 447-458 (2019). (DOI: 10.1016/j.actamat.2018.12.058) (abstract)
Atomistically motivated interface model to account for coupled plasticity and damage at grain boundaries, S Rezaei and D Jaworek and JR Mianroodi and S Wulfinghoff and S Reese, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 124, 325-349 (2019). (DOI: 10.1016/j.jmps.2018.10.015) (abstract)
Understanding the structural origin of intermediate glasses, SP Jaccani and S Sundararaman and LP Huang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 102, 1137-1149 (2019). (DOI: 10.1111/jace.15935) (abstract)
Theoretical study of adsorption characteristics and the environmental influence for metronidazole on photocatalytic TiO2 anatase surfaces, QQ Qin and HC Qin and H Luo and W Wei and LX Liu and LC Li, JOURNAL OF MOLECULAR MODELING, 25, 73 (2019). (DOI: 10.1007/s00894-019-3967-x) (abstract)
A molecular dynamics technique for determining energy landscapes as a dislocation percolates through a field of solutes, E Antillon and C Woodward and SI Rao and B Akdim and TA Parthasarathy, ACTA MATERIALIA, 166, 658-676 (2019). (DOI: 10.1016/j.actamat.2018.12.037) (abstract)
Density-stiffness scaling in minerals upon disordering: Irradiation vs. vitrification, NMA Krishnan and R Ravinder and R Kumar and Y Le Pape and G Sant and M Bauchy, ACTA MATERIALIA, 166, 611-617 (2019). (DOI: 10.1016/j.actamat.2019.01.015) (abstract)
Stronger and more failure-resistant with three-dimensional serrated bimetal interfaces, XF Kong and IJ Beyerlein and ZR Liu and BN Yao and D Legut and TC Germann and RF Zhang, ACTA MATERIALIA, 166, 231-245 (2019). (DOI: 10.1016/j.actamat.2018.12.051) (abstract)
(001) loops in silicon unraveled, LA Marques and M Aboy and M Ruiz and I Santos and P Lopez and L Pelaz, ACTA MATERIALIA, 166, 192-201 (2019). (DOI: 10.1016/j.actamat.2018.12.052) (abstract)
Grain boundary structure and migration in graphene via the displacement shift complete lattice, E Annevelink and E Ertekin and HT Johnson, ACTA MATERIALIA, 166, 67-74 (2019). (DOI: 10.1016/j.actamat.2018.12.030) (abstract)
Predictions of Thermo-Mechanical Properties of Cross-Linked Polyacrylamide Hydrogels Using Molecular Simulations, M An and B Demir and X Wan and H Meng and N Yang and TR Walsh, ADVANCED THEORY AND SIMULATIONS, 2, 1800153 (2019). (DOI: 10.1002/adts.201800153) (abstract)
Molecular dynamics simulation of dislocation evolution and surface mechanical properties on polycrystalline copper, HT Liu and MJ Hao and MF Tao and YZ Sun and WK Xie, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 125, 214 (2019). (DOI: 10.1007/s00339-019-2508-x) (abstract)
Computational Study on Interfaces and Interface Defects of Amorphous Silica and Silicon, P Li and Y Song and X Zuo, PHYSICA STATUS SOLIDI- RAPID RESEARCH LETTERS, 13, 1800547 (2019). (DOI: 10.1002/pssr.201800547) (abstract)
Adhesive behavior and detachment mechanisms of bacterial amyloid nanofibers, A Wang and S Keten, NPJ COMPUTATIONAL MATERIALS, 5, 29 (2019). (DOI: 10.1038/s41524-019-0154-7) (abstract)
Probing the phase transformation and dislocation evolution in dual- phase high-entropy alloys, QH Fang and Y Chen and J Li and C Jiang and B Liu and Y Liu and PK Liaw, INTERNATIONAL JOURNAL OF PLASTICITY, 114, 161-173 (2019). (DOI: 10.1016/j.ijplas.2018.10.014) (abstract)
Accelerating coupled finite element-kinetic Monte Carlo models: 200 x speedup of shear transformation zone dynamics simulations, TJ Hardin, COMPUTATIONAL MECHANICS, 63, 511-520 (2019). (DOI: 10.1007/s00466-018-1606-5) (abstract)
Adsorption of binary polymer mixtures with different topology on a wall, FM Gaitho and G Pellicane, RESULTS IN PHYSICS, 12, 975-981 (2019). (DOI: 10.1016/j.rinp.2018.12.042) (abstract)
Deducing density and strength of nanocrystalline Ta and diamond under extreme conditions from X-ray diffraction, YY Zhang and MX Tang and Y Cai and JC E and SN Luo, JOURNAL OF SYNCHROTRON RADIATION, 26, 413-421 (2019). (DOI: 10.1107/S1600577518017216) (abstract)
Ion flocculation in water: From bulk to nanoporous membrane desalination, MH Kohler and JR Bordin and MC Barbosa, JOURNAL OF MOLECULAR LIQUIDS, 277, 516-521 (2019). (DOI: 10.1016/j.molliq.2018.12.077) (abstract)
A combined molecular dynamic simulation and experimental study of thermo-physical properties of the new synthesized amino acid-based ionic liquids, S Shokri and O Naderi and K Moradi and R Sadeghi and S Ebrahimi, JOURNAL OF MOLECULAR LIQUIDS, 277, 290-301 (2019). (DOI: 10.1016/j.molliq.2018.12.094) (abstract)
Quantification of CH4 adsorption capacity in kerogen-rich reservoir shales: An experimental investigation and molecular dynamic simulation, Y Ju and J He and E Chang and LG Zheng, ENERGY, 170, 411-422 (2019). (DOI: 10.1016/j.energy.2018.12.087) (abstract)
Understanding flow enhancement in graphene-coated nanochannels, YK Jin and R Tao and ZG Li, ELECTROPHORESIS, 40, 859-864 (2019). (DOI: 10.1002/elps.201800465) (abstract)
Investigation of fcc and hcp island nucleated during homoepitaxial growth of copper by molecular dynamics simulation, H El Azrak and A Hassani and F Eddiai and M Dardouri and M Monkade and A Arbaoui and K Sbiaai and A Hasnaoui, SUPERLATTICES AND MICROSTRUCTURES, 127, 118-122 (2019). (DOI: 10.1016/j.spmi.2017.12.056) (abstract)
Statistical investigations of the film-substrate interface during Check for aluminum deposition on Ni(111) by molecular dynamics simulation, A Hassani and H El Azrak and F Eddiai and M Dardouri and A Arbaoui and M Monkade and K Sbiaai and A Tabyaoui and A Hasnaoui, SUPERLATTICES AND MICROSTRUCTURES, 127, 80-85 (2019). (DOI: 10.1016/j.spmi.2018.03.008) (abstract)
Investigating energy deposition in glandular tissues for mammography using multiscale Monte Carlo simulations, PAK Oliver and RM Thomson, MEDICAL PHYSICS, 46, 1426-1436 (2019). (DOI: 10.1002/mp.13372) (abstract)
C-O Bond Dissociation and Induced Chemical Ionization Using High Energy (CO2)(n)(+) Gas Cluster Ion Beam, H Tian and D Maciazek and Z Postawa and BJ Garrison and N Winograd, JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 30, 476-481 (2019). (DOI: 10.1007/s13361-018-2102-z) (abstract)
Enabling unstructured domain decompositions for inhomogeneous short- range molecular dynamics in ESPResSo, S Hirschmann and CW Glass and D Pfluger, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 227, 1779-1788 (2019). (DOI: 10.1140/epjst/e2019-800159-0) (abstract)
Diamondoid-functionalized nanogaps: from small molecules to electronic biosensing, FC Maier and CS Sarap and MF Dou and G Sivaraman and M Fyta, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 227, 1681-1692 (2019). (DOI: 10.1140/epjst/e2019-800157-0) (abstract)
How to Professionally Develop Reusable Scientific Software-And When Not To, CS Adorf and V Ramasubramani and JA Anderson and SC Glotzer, COMPUTING IN SCIENCE & ENGINEERING, 21, 66-79 (2019). (DOI: 10.1109/MCSE.2018.2882355) (abstract)
Bunching and Immobilization of Ionic Liquids in Nanoporous Metal- Organic Framework, AB Kanj and R Verma and MD Liu and J Helfferich and W Wenzel and L Heinke, NANO LETTERS, 19, 2114-2120 (2019). (DOI: 10.1021/acs.nanolett.8b04694) (abstract)
Liquids with Lower Wettability Can Exhibit Higher Friction on Hexagonal Boron Nitride: The Intriguing Role of Solid-Liquid Electrostatic Interactions, AG Rajan and MS Strano and D Blankschtein, NANO LETTERS, 19, 1539-1551 (2019). (DOI: 10.1021/acs.nanolett.8b04335) (abstract)
Systematic Coarse-Grained Lipid Force Fields with Semiexplicit Solvation via Virtual Sites, AJ Pak and T Dannenhoffer-Lafage and JJ Madsen and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 2087-2100 (2019). (DOI: 10.1021/acs.jctc.8b01033) (abstract)
Enthalpy-Entropy Interplay in pi-Stacking Interaction of Benzene Dimer in Water, H Lee and F Dehez and C Chipot and HK Lim and H Kim, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 1538-1545 (2019). (DOI: 10.1021/acs.jctc.8b00880) (abstract)
Malleable parallelism with minimal effort for maximal throughput and maximal hardware load, F Spenke and K Balzer and S Frick and B Hartke and JM Dieterich, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1151, 72-77 (2019). (DOI: 10.1016/j.comptc.2019.02.002) (abstract)
DeStager: feature guided in-situ data management in distributed deep memory hierarchies, XC Zhang and F Zheng and B Nguyen, DISTRIBUTED AND PARALLEL DATABASES, 37, 209-231 (2019). (DOI: 10.1007/s10619-018-7235-3) (abstract)
A single- and multireference study on CH (X-2 Pi) reaction with O-2 (X-3 Sigma(-)(g)), F Keshavarz and SH Mousavipour, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 51, 161-177 (2019). (DOI: 10.1002/kin.21240) (abstract)
Distinct signature of local tetrahedral ordering in the scattering function of covalent liquids and glasses, R Shi and H Tanaka, SCIENCE ADVANCES, 5, eaav3194 (2019). (DOI: 10.1126/sciadv.aav3194) (abstract)
Molecular Simulation of Carbon Dioxide and Methane Adsorption in Shale Organic Nanopores, KC Zeng and PX Jiang and ZM Lun and RN Xu, ENERGY & FUELS, 33, 1785-1796 (2019). (DOI: 10.1021/acs.energyfuels.8b02851) (abstract)
Revealing the deformation twinning nucleation mechanism of BCC HEAs, ZH Aitken and YW Zhang, MRS COMMUNICATIONS, 9, 406-412 (2019). (DOI: 10.1557/mrc.2019.16) (abstract)
Diamond Needles Actuating Triple-Walled Carbon Nanotube to Rotate via Thermal Vibration-Induced Collision, H Li and AQ Wang and J Shi and YJ Liu and G Cheng, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 20, 1140 (2019). (DOI: 10.3390/ijms20051140) (abstract)
Mechanisms of Iodide-Triiodide Exchange Reactions in Ionic Liquids: A Reactive Molecular-Dynamics Exploration, A Byrne and EM Bringa and MG Del Popolo and JJ Kohanoff and V Galassi and NJ English, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 20, 1123 (2019). (DOI: 10.3390/ijms20051123) (abstract)
The thermal jamming transition of soft harmonic disks in two dimensions, M Maiti and M Schmiedeberg, EUROPEAN PHYSICAL JOURNAL E, 42, 38 (2019). (DOI: 10.1140/epje/i2019-11802-3) (abstract)
A top-down strategy identifying molecular phase stabilizers to overcome microstructure instabilities in organic solar cells, CH Zhang and T Heumueller and S Leon and W Gruber and K Burlafinger and XF Tang and JD Perea and I Wabra and A Hirsch and T Unruh and N Li and CJ Brabec, ENERGY & ENVIRONMENTAL SCIENCE, 12, 1078-1087 (2019). (DOI: 10.1039/c8ee03780a) (abstract)
Computer Test of a New Silicene Anode for Lithium-Ion Batteries, AY Galashev and KA Ivanichkina, CHEMELECTROCHEM, 6, 1525-1535 (2019). (DOI: 10.1002/celc.201900119) (abstract)
Au@Cu Core-Shell Nanocubes with Controllable Sizes in the Range of 20-30 nm for Applications in Catalysis and Plasmonics, ZH Lyu and MH Xie and E Aldama and M Zhao and JC Qin and S Zhou and YN Xia, ACS APPLIED NANO MATERIALS, 2, 1533-1540 (2019). (DOI: 10.1021/acsanm.9b00016) (abstract)
Methane Transport through Distorted Nanochannels: Surface Roughness Beats Tortuosity, MM Ramirez and MF Castez and VM Sanchez and EA Winograd, ACS APPLIED NANO MATERIALS, 2, 1325-1332 (2019). (DOI: 10.1021/acsanm.8b02190) (abstract)
Heat Transfer at the Interface of Graphene Nanoribbons with Different Relative Orientations and Gaps, SM Nejad and MB Bigdeli and R Srivastava and M Fasano, ENERGIES, 12, 796 (2019). (DOI: 10.3390/en12050796) (abstract)
Reversible Formation of Thermoresponsive Binary Particle Gels with Tunable Structural and Mechanical Properties, JN Immink and JJE Maris and JJ Crassous and J Stenhammar and P Schurtenberger, ACS NANO, 13, 3292-3300 (2019). (DOI: 10.1021/acsnano.8b09139) (abstract)
Atomistic Origin of the Complex Morphological Evolution of Aluminum Nanoparticles during Oxidation: A Chain-like Oxide Nucleation and Growth Mechanism, XF Zhang and CR Fu and YJ Xia and YR Duan and YF Li and ZC Wang and YY Jiang and H Li, ACS NANO, 13, 3005-3014 (2019). (DOI: 10.1021/acsnano.8b07633) (abstract)
The Barkas effect in plasma transport, NR Shaffer and SD Baalrud, PHYSICS OF PLASMAS, 26, 032110 (2019). (DOI: 10.1063/1.5089140) (abstract)
Influence of Silicodactyly in the Preparation of Hybrid Materials, C Ivaldi and I Miletto and G Paul and GB Giovenzana and A Fraccarollo and M Cossi and L Marchese and E Gianotti, MOLECULES, 24, 848 (2019). (DOI: 10.3390/molecules24050848) (abstract)
Torsional mechanics of single walled carbon nanotubes with hydrogen for energy storage and fuel cell applications, V Vijayaraghavan and JFN Dethan and L Gao, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 62, 034611 (2019). (DOI: 10.1007/s11433-018-9270-7) (abstract)
RETRACTED: Molecular dynamic simulation of bubble nucleation in a nanochannel with a groove (Retracted article. See vol. 9, 2019), LY Zhang and JL Xu and JP Lei, AIP ADVANCES, 9, 035044 (2019). (DOI: 10.1063/1.5081728) (abstract)
Influence of normal velocity on microstructure and density of films produced by nanoparticle impact, JJH McCallister and JW Keto and MF Becker and D Kovar, AIP ADVANCES, 9, 035226 (2019). (DOI: 10.1063/1.5080949) (abstract)
Thermal conductivity of MoS2 monolayers from molecular dynamics simulations, A Krishnamoorthy and P Rajak and P Norouzzadeh and DJ Singh and RK Kalia and A Nakano and P Vashishta, AIP ADVANCES, 9, 035042 (2019). (DOI: 10.1063/1.5085336) (abstract)
Development of Coarse-Grained Models for Polymers by Trajectory Matching, K Kempfer and J Devemy and A Dequidt and M Couty and P Malfreyt, ACS OMEGA, 4, 5955-5967 (2019). (DOI: 10.1021/acsomega.9b00144) (abstract)
Molecular dynamics study on the anisotropic Poisson's ratio of the graphene, Y Wang and JC Lei and ZS Liu, DIAMOND AND RELATED MATERIALS, 93, 66-74 (2019). (DOI: 10.1016/j.diamond.2019.01.026) (abstract)
Topological Methods for Polymeric Materials: Characterizing the Relationship Between Polymer Entanglement and Viscoelasticity, E Panagiotou and KC Millett and PJ Atzberger, POLYMERS, 11, 437 (2019). (DOI: 10.3390/polym11030437) (abstract)
Enhancement of mechanical properties of metallic glass nanolaminates via martensitic transformation: Atomistic deformation mechanism, N Amigo and M Sepulveda-Macias and G Gutierrez, MATERIALS CHEMISTRY AND PHYSICS, 225, 159-168 (2019). (DOI: 10.1016/j.matchemphys.2018.12.050) (abstract)
Effects of graphene coating on the plastic deformation of single crystal copper nano-cuboid under different nanoindentation modes, WX Peng and K Sun and M Zhang and JQ Shi and J Chen, MATERIALS CHEMISTRY AND PHYSICS, 225, 1-7 (2019). (DOI: 10.1016/j.matchemphys.2018.12.028) (abstract)
Scaling theory of giant frictional slips in decompressed granular media, HGE Hentschel and I Procaccia and S Roy, EPL, 125, 68004 (2019). (DOI: 10.1209/0295-5075/125/68004) (abstract)
A Molecular Dynamics Based Comparison of the Mechanical Properties of Three Polytypes of Cubic BC3, E Kishor and N Swaminathan, JOURNAL OF SUPERHARD MATERIALS, 41, 69-83 (2019). (DOI: 10.3103/S1063457619020011) (abstract)
On the equivalence of the two foundational formulations for atomistic flux in inhomogeneous transport processes, A Diaz and D Davydov and YP Chen, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 475, 20180688 (2019). (DOI: 10.1098/rspa.2018.0688) (abstract)
Effect of temperature difference between channel walls on the heat transfer characteristics of nanoscale-confined gas, R Rabani and G Heidarinejad and J Harting and E Shirani, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 137, 13-25 (2019). (DOI: 10.1016/j.ijthermalsci.2018.11.015) (abstract)
Nanomechanics of graphene, YJ Wei and RG Yang, NATIONAL SCIENCE REVIEW, 6, 324-348 (2019). (DOI: 10.1093/nsr/nwy067) (abstract)
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Molecular dynamics study of direct localized overpotential deposition for nanoscale electrochemical additive manufacturing process, A Brant and M Sundaram, PRECISION ENGINEERING-JOURNAL OF THE INTERNATIONAL SOCIETIES FOR PRECISION ENGINEERING AND NANOTECHNOLOGY, 56, 412-421 (2019). (DOI: 10.1016/j.precisioneng.2019.01.010) (abstract)
The Effect of the Liquid Layer Around the Spherical and Cylindrical Nanoparticles in Enhancing Thermal Conductivity of Nanofluids, H Loulijat and H Zerradi, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 141, 032401 (2019). (DOI: 10.1115/1.4042329) (abstract)
Spontaneous directional motion of water molecules in single-walled carbon nanotubes with a stiffness gradient, S Chen and Y Cheng and G Zhang and YW Zhang, NANOSCALE ADVANCES, 1, 1175-1180 (2019). (DOI: 10.1039/c8na00322j) (abstract)
Determination of Small Copper Clusters Based on Simulation of the Process of Gas Phase Condensation, AE Korenchenko and AG Vorontsov and BR Gel'chinskii and AA Zhukova, HIGH TEMPERATURE, 57, 275-278 (2019). (DOI: 10.1134/S0018151X1902007X) (abstract)
Mechanical Properties of Carbon Nanotube-Filled Polyethylene Composites: A Molecular Dynamics Simulation Study, H Yazdani and H Ghasemi and C Wallace and K Hatami, POLYMER COMPOSITES, 40, E1850-E1861 (2019). (DOI: 10.1002/pc.25175) (abstract)
Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces, YY Wang and Z Li and JB Xu and C Yang and GE Karniadakis, SOFT MATTER, 15, 1747-1757 (2019). (DOI: 10.1039/c8sm02170h) (abstract)
Hierarchically hydrogen-bonded graphene/polymer interfaces with drastically enhanced interfacial thermal conductance, L Zhang and L Liu, NANOSCALE, 11, 3656-3664 (2019). (DOI: 10.1039/c8nr08760a) (abstract)
First-order and continuous melting transitions in two-dimensional Lennard-Jones systems and repulsive disks, A Hajibabaei and KS Kim, PHYSICAL REVIEW E, 99, 022145 (2019). (DOI: 10.1103/PhysRevE.99.022145) (abstract)
Nonfullerene Small-Molecule Acceptors for Organic Photovoltaics: Understanding the Impact of Methoxy Substitution Position on Molecular Packing and Electron-Transfer Properties, TH Wang and JL Bredas, ADVANCED FUNCTIONAL MATERIALS, 29, 1806845 (2019). (DOI: 10.1002/adfm.201806845) (abstract)
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Dimensional variation of reconfigurable serpentine graphene nanoribbon under tension, YF Wang and CG Wang and YC Zhang and JM Guo and HF Tan, JOURNAL OF APPLIED PHYSICS, 125, 082509 (2019). (DOI: 10.1063/1.5050458) (abstract)
Using Green-Kubo modal analysis (GKMA) and interface conductance modal analysis (ICMA) to study phonon transport with molecular dynamics, HR Seyf and K Gordiz and F DeAngelis and A Henry, JOURNAL OF APPLIED PHYSICS, 125, 081101 (2019). (DOI: 10.1063/1.5081722) (abstract)
The effects of curvature on the thermal conduction of bent silicon nanowire, XJ Liu and HB Zhou and G Zhang and YW Zhang, JOURNAL OF APPLIED PHYSICS, 125, 082505 (2019). (DOI: 10.1063/1.5054323) (abstract)
Strain tunable phononic topological bandgaps in two-dimensional hexagonal boron nitride, JW Jiang and HS Park, JOURNAL OF APPLIED PHYSICS, 125, 082511 (2019). (DOI: 10.1063/1.5040009) (abstract)
How Chassis Structure and Substrate Crystalline Direction Affect the Mobility of Thermally Driven p-Carborane-Wheeled Nanocars, SMH Lavasani and HN Pishkenari and A Meghdari, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 4805-4824 (2019). (DOI: 10.1021/acs.jpcc.8b10779) (abstract)
Effective Interactions between Calcium-Silicate-Hydrate Nanolayers, S Masoumi and S Zare and H Valipour and MJA Qomi, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 4755-4766 (2019). (DOI: 10.1021/acs.jpcc.8b08146) (abstract)
Globule-stretch transition of a self-attracting chain in the repulsive active particle bath, YQ Xia and WD Tian and K Chen and YQ Ma, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 4487-4493 (2019). (DOI: 10.1039/c8cp05976d) (abstract)
Cation influence on heterocyclic ammonium ionic liquids: a molecular dynamics study, P Ray and R Elfgen and B Kirchner, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 4472-4486 (2019). (DOI: 10.1039/c8cp07683a) (abstract)
Molecular dynamics investigation of the influence of the shape of the cation on the structure and lubrication properties of ionic liquids, M Dasic and I Stankovic and K Gkagkas, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 4375-4386 (2019). (DOI: 10.1039/c8cp07364c) (abstract)
General existence of flexural mode doublets in nanowires targeting vectorial sensing applications, ZQ Zheng and HF Zhan and YH Nie and AX Bo and X Xu and YT Gu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 4136-4144 (2019). (DOI: 10.1039/c8cp05408h) (abstract)
Dynamic heterogeneity in complex interfaces of soft interface-dominated materials, LMC Sagis and BX Liu and Y Li and J Essers and J Yang and A Moghimikheirabadi and E Hinderink and C Berton-Carabin and K Schroen, SCIENTIFIC REPORTS, 9, 2938 (2019). (DOI: 10.1038/s41598-019-39761-7) (abstract)
Peculiar elastic behavior of mechanical metamaterials with various minimal surfaces, JH Park and JC Lee, SCIENTIFIC REPORTS, 9, 2941 (2019). (DOI: 10.1038/s41598-019-38660-1) (abstract)
Nanoseparation of Nanoparticle Mixtures with Similar Surface Structures through a Facile Two-Step Approach, HY Chen and E Ruckenstein, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 58, 3420-3426 (2019). (DOI: 10.1021/acs.iecr.8b05819) (abstract)
Ti and its alloys as examples of cryogenic focused ion beam milling of environmentally-sensitive materials, YH Chang and WJ Lu and J Guenole and LT Stephenson and A Szczpaniak and P Kontis and AK Ackerman and FF Dear and I Mouton and XK Zhong and SY Zhang and D Dye and CH Liebscher and D Ponge and S Korte-Kerzel and D Raabe and B Gault, NATURE COMMUNICATIONS, 10, 942 (2019). (DOI: 10.1038/s41467-019-08752-7) (abstract)
Remarkably Distinct Mechanical Flexibility in Three Structurally Similar Semiconducting Organic Crystals Studied by Nanoindentation and Molecular Dynamics, R Devarapalli and SB Kadambi and CT Chen and GR Krishna and BR Kammari and MJ Buehler and U Ramamurty and CM Reddy, CHEMISTRY OF MATERIALS, 31, 1391-1402 (2019). (DOI: 10.1021/acs.chemmater.8b04800) (abstract)
Elimination of CO2/N-2 Langmuir Sorption and Promotion of "N-2-Phobicity" within High-T-g Glassy Membranes, CR Maroon and J Townsend and KR Gmernicki and DJ Harrigan and BJ Sundell and JA Lawrence and SM Mahurin and KD Vogiatzis and BK Long, MACROMOLECULES, 52, 1589-1600 (2019). (DOI: 10.1021/acs.macromol.8b02497) (abstract)
Active learning of uniformly accurate interatomic potentials for materials simulation, LF Zhang and DY Lin and H Wang and R Car and WN E, PHYSICAL REVIEW MATERIALS, 3, 023804 (2019). (DOI: 10.1103/PhysRevMaterials.3.023804) (abstract)
Revisiting the Rayleigh-Plateau instability for the nanoscale, CX Zhao and JE Sprittles and DA Lockerby, JOURNAL OF FLUID MECHANICS, 861, R3 (2019). (DOI: 10.1017/jfm.2018.950) (abstract)
Interplay of deformability and adhesion on localization of elastic micro-particles in blood flow, HL Ye and ZQ Shen and Y Li, JOURNAL OF FLUID MECHANICS, 861, 55-87 (2019). (DOI: 10.1017/jfm.2018.890) (abstract)
Propulsion and controlled steering of magnetic nanohelices, MM Alcanzare and M Karttunen and T Ala-Nissila, SOFT MATTER, 15, 1684-1691 (2019). (DOI: 10.1039/c8sm00037a) (abstract)
Effect of deuterium irradiation on graphite boronized in the NSTX-U tokamak, F Bedoya and JP Allain and FJ Dominguez-Gutierrez and PS Krstic, SCIENTIFIC REPORTS, 9, 2435 (2019). (DOI: 10.1038/s41598-019-38941-9) (abstract)
Intrinsic bending flexoelectric constants in two-dimensional materials, XY Zhuang and B He and B Javvaji and HS Park, PHYSICAL REVIEW B, 99, 054105 (2019). (DOI: 10.1103/PhysRevB.99.054105) (abstract)
Atomistic insights into the dynamics of binary collisions between gaseous molecules and polycyclic aromatic hydrocarbon dimers, Q Mao and J Zhou and KH Luo and ACT van Duin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 3849-3856 (2019). (DOI: 10.1039/c8cp07060a) (abstract)
Effects of Sodium and Magnesium Cations on the Aggregation of Chromonic Solutions Using Molecular Dynamics, OMM Rivas and AD Rey, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 1718-1732 (2019). (DOI: 10.1021/acs.jpcb.8b12130) (abstract)
Temperature Dependence of Static Structure Factor Peak Intensities for a Pyrrolidinium-Based Ionic Liquid, T Mackoy and NA Mauro and RA Wheeler, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 1672-1678 (2019). (DOI: 10.1021/acs.jpcb.9b00449) (abstract)
Interfacial Water at Graphene Oxide Surface: Ordered or Disordered? Published as part of The Journal of Physical Chemistry virtual special issue "Young Scientists", VS Don and R David and P Du and A Milet and R Kumar, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 1636-1649 (2019). (DOI: 10.1021/acs.jpcb.8b10987) (abstract)
Anisotropic structure and dynamics of water under static electric fields, M Shafiei and M von Domaros and D Bratko and A Luzar, JOURNAL OF CHEMICAL PHYSICS, 150, 074505 (2019). (DOI: 10.1063/1.5079393) (abstract)
An accelerated united-atom molecular dynamics simulation on the fast crystallization of ring polyethylene melts, K Hagita and S Fujiwara and N Iwaoka, JOURNAL OF CHEMICAL PHYSICS, 150, 074901 (2019). (DOI: 10.1063/1.5080332) (abstract)
Unique tension-compression asymmetry of nanoporous metallic glasses induced by surface effects, JC Zhang and WX Zhang, JOURNAL OF APPLIED PHYSICS, 125, 075106 (2019). (DOI: 10.1063/1.5085748) (abstract)
Simulation of a Solvate Ionic Liquid at a Polarizable Electrode with a Constant Potential, SW Coles and VB Ivanistsev, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 3935-3943 (2019). (DOI: 10.1021/acs.jpcc.8b09369) (abstract)
In situ reduction and exfoliation of g-C3N4 nanosheets with copious active sites via a thermal approach for effective water splitting, RC Pawar and S Kang and H Han and H Choi and CS Lee, CATALYSIS SCIENCE & TECHNOLOGY, 9, 1004-1012 (2019). (DOI: 10.1039/c8cy02318b) (abstract)
Strain engineering for thermal conductivity of diamond nanothread forests, YX Xue and Y Chen and Z Li and JW Jiang and YY Zhang and N Wei, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 52, 085301 (2019). (DOI: 10.1088/1361-6463/aaf559) (abstract)
Mechanical properties of two-dimensional materials and their applications, JH Kim and JH Jeong and N Kim and R Joshi and GH Lee, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 52, 083001 (2019). (DOI: 10.1088/1361-6463/aaf465) (abstract)
Phonon heat transport properties of graphene based on molecular dynamics simulations and lattice dynamics, ZX Hui and YF Chang, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 33, 1950020 (2019). (DOI: 10.1142/S0217979219500206) (abstract)
Highly Selective Supported Graphene Oxide Membranes for Water-Ethanol Separation, Y Shin and MFN Taufique and R Devanathan and EC Cutsforth and J Lee and W Liu and LS Fifield and DW Gotthold, SCIENTIFIC REPORTS, 9, 2251 (2019). (DOI: 10.1038/s41598-019-38485-y) (abstract)
Rapid Programmable Nanodroplet Motion on a Strain-Gradient Surface, BD Zhang and XB Liao and YL Chen and H Xiao and Y Ni and X Chen, LANGMUIR, 35, 2865-2870 (2019). (DOI: 10.1021/acs.langmuir.8b03774) (abstract)
Stabilization of a Highly Concentrated Colloidal Suspension of Pristine Metallic Nanoparticles, NK Katiyar and K Biswas and CS Tiwary and LD Machado and RK Gupta, LANGMUIR, 35, 2668-2673 (2019). (DOI: 10.1021/acs.langmuir.8b03401) (abstract)
Mechanistic Study of Wettability Changes on Calcite by Molecules Containing a Polar Hydroxyl Functional Group and Nonpolar Benzene Rings, S Kim and MC Marcano and U Becker, LANGMUIR, 35, 2527-2537 (2019). (DOI: 10.1021/acs.langmuir.8b03666) (abstract)
The effect of vacancy on the interfacial diffusion in Cu/Sn lead-free solder joints, Y Li and XY Li and Y Peng, SOLDERING & SURFACE MOUNT TECHNOLOGY, 31, 28-39 (2019). (DOI: 10.1108/SSMT-03-2018-0010) (abstract)
Influence of a Pre-organized N-Donor Group on the Coordination of Trivalent Actinides and Lanthanides by an Aminopolycarboxylate Complexant, CR Heathman and TS Grimes and S Jansone-Popova and S Roy and VS Bryantsev and PR Zalupski, CHEMISTRY-A EUROPEAN JOURNAL, 25, 2545-2555 (2019). (DOI: 10.1002/chem.201804723) (abstract)
Relation between superheated temperature and cooling rate for deep supercooled niobium melt, H Sun and ZY Jian and BQ Jiang and JF Xu and TT Zhang, RSC ADVANCES, 9, 5815-5824 (2019). (DOI: 10.1039/c8ra10189b) (abstract)
The effect of Mo addition on structure and glass forming ability of Ni- Zr alloys, L Lang and HQ Deng and Z Tian and F Gao and WY Hu and DD Wen and YF Mo, JOURNAL OF ALLOYS AND COMPOUNDS, 775, 1184-1198 (2019). (DOI: 10.1016/j.jallcom.2018.10.184) (abstract)
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The temperature-dependent structure, hydrogen bonding and other related dynamic properties of the standard TIP3P and CHARMM-modified TIP3P water models, EES Ong and JL Liow, FLUID PHASE EQUILIBRIA, 481, 55-65 (2019). (DOI: 10.1016/j.fluid.2018.10.016) (abstract)
Relaxation processes at liquid-gas interfaces in one- and two-component Lennard-Jones systems: Molecular dynamics simulation, VG Baidakov and SP Protsenko and VM Bryukhanov, FLUID PHASE EQUILIBRIA, 481, 1-14 (2019). (DOI: 10.1016/j.fluid.2018.10.012) (abstract)
Phonon thermal conduction in a graphene-C3N heterobilayer using molecular dynamics simulations, D Han and XY Wang and WY Ding and Y Chen and JC Zhang and GM Xin and L Cheng, NANOTECHNOLOGY, 30, 075403 (2019). (DOI: 10.1088/1361-6528/aaf481) (abstract)
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Confined tetra-silicene obtained by cooling from the melt, VV Hoan and NH Giang and TQ Dong, COMPUTATIONAL MATERIALS SCIENCE, 158, 406-413 (2019). (DOI: 10.1016/j.commatsci.2018.11.034) (abstract)
Strain-induced transformation between vacancy voids and stacking fault tetrahedra in Cu, HB Xv and J Zhao and F Ye and K Tong, COMPUTATIONAL MATERIALS SCIENCE, 158, 359-368 (2019). (DOI: 10.1016/j.commatsci.2018.11.026) (abstract)
A comprehensive computational study of adatom diffusion on the aluminum (100) surface, J Chapman and R Batra and BP Uberuaga and G Pilania and R Ramprasad, COMPUTATIONAL MATERIALS SCIENCE, 158, 353-358 (2019). (DOI: 10.1016/j.commatsci.2018.11.032) (abstract)
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Evaluation of glass forming ability of Zr-Nb alloy systems through liquid fragility and Voronoi cluster analysis, KV Reddy and S Pal, COMPUTATIONAL MATERIALS SCIENCE, 158, 324-332 (2019). (DOI: 10.1016/j.commatsci.2018.11.045) (abstract)
Exceptional behavior of anatase TiO2 nanotubes in axial loading: A molecular dynamics study of the effect of surface wrinkles, I Zeydabadi-Nejad and N Zolfaghari and M Mosavi-Mashhadi and M Baniassadi, COMPUTATIONAL MATERIALS SCIENCE, 158, 307-314 (2019). (DOI: 10.1016/j.commatsci.2018.11.033) (abstract)
Atomistic scale fracture behavior of the bcc iron with {110} crack under dynamic rectangular loading rate, ZF Zhao and ZY Qin and FL Chu, COMPUTATIONAL MATERIALS SCIENCE, 158, 178-191 (2019). (DOI: 10.1016/j.commatsci.2018.11.020) (abstract)
Atomistic investigation of hydrogen embrittlement effect for symmetric and asymmetric grain boundary structures of bcc Fe, L Fu and HY Fang, COMPUTATIONAL MATERIALS SCIENCE, 158, 58-64 (2019). (DOI: 10.1016/j.commatsci.2018.09.038) (abstract)
Extent of the glass transition in polymers envisioned by computation of mechanical properties, F Godey and MO Bensaid and A Soldera, POLYMER, 164, 33-38 (2019). (DOI: 10.1016/j.polymer.2019.01.001) (abstract)
Double-negative-index ceramic aerogels for thermal superinsulation, X Xu and QQ Zhang and ML Hao and Y Hu and ZY Lin and LL Peng and T Wang and XX Ren and C Wang and ZP Zhao and CZ Wan and HL Fei and L Wang and J Zhu and HT Sun and WL Chen and T Du and BW Deng and GJ Cheng and I Shakir and C Dames and TS Fisher and X Zhang and H Li and Y Huang and XF Duan, SCIENCE, 363, 723-+ (2019). (DOI: 10.1126/science.aav7304) (abstract)
Grain boundary segregation and intermetallic precipitation in coarsening resistant nanocrystalline aluminum alloys, A Devaraj and W Wang and R Vemuri and L Kovarik and X Jiang and M Bowden and JR Trelewicz and S Mathaudhu and A Rohatgi, ACTA MATERIALIA, 165, 698-708 (2019). (DOI: 10.1016/j.actamat.2018.09.038) (abstract)
Deformation mechanisms and scaling relations in the mechanical response of nano-porous Au, N Beets and D Farkas and S Corcoran, ACTA MATERIALIA, 165, 626-637 (2019). (DOI: 10.1016/j.actamat.2018.12.006) (abstract)
Glass formation by severe plastic deformation of crystalline Cu vertical bar Zr nano-layers, SZ Li and L Pastewka and P Gumbsch, ACTA MATERIALIA, 165, 577-586 (2019). (DOI: 10.1016/j.actamat.2018.11.045) (abstract)
A generalized O-element approach for analyzing interface structures, JY Zhang and YP Gao and YZ Wang and WZ Zhang, ACTA MATERIALIA, 165, 508-519 (2019). (DOI: 10.1016/j.actamat.2018.12.005) (abstract)
Dislocation induced twin growth and formation of basal stacking faults in {10(1)over-bar2} twins in pure Mg, FL Wang and CD Barrett and RJ McCabe and H El Kadiri and L Capolungo and SR Agnew, ACTA MATERIALIA, 165, 471-485 (2019). (DOI: 10.1016/j.actamat.2018.12.003) (abstract)
Grain boundary diffusion of Fe-59 in high-purity copper, J Ribbe and VA Esin and SV Divinski, ACTA MATERIALIA, 165, 431-443 (2019). (DOI: 10.1016/j.actamat.2018.11.060) (abstract)
Enhancing strength and strain hardenability via deformation twinning in fcc-based high entropy alloys reinforced with intermetallic compounds, D Choudhuri and B Gwalani and S Gorsse and M Komarasamy and SA Mantri and SG Srinivasan and RS Mishra and R Banerjee, ACTA MATERIALIA, 165, 420-430 (2019). (DOI: 10.1016/j.actamat.2018.12.010) (abstract)
Reversible elastocaloric effect at ultra-low temperatures in nanocrystalline shape memory alloys, A Ahadi and T Kawasaki and S Harjo and WS Ko and QP Sun and K Tsuchiya, ACTA MATERIALIA, 165, 109-117 (2019). (DOI: 10.1016/j.actamat.2018.11.035) (abstract)
Investigation on the phase transformation of monocrystalline silicon during nanoindentation at cryogenic temperature by molecular dynamics simulation, SS Jiao and QM Huang and WJ Tu and J Chen and ZM Sun, PHYSICA B-CONDENSED MATTER, 555, 139-144 (2019). (DOI: 10.1016/j.physb.2018.11.039) (abstract)
Molecular Bridge Thermal Diode Enabled by Vibrational Mismatch, Y Dong and CH Diao and YR Song and HJ Chi and DJ Singh and J Lin, PHYSICAL REVIEW APPLIED, 11, 024043 (2019). (DOI: 10.1103/PhysRevApplied.11.024043) (abstract)
Theoretical study on adsorption characteristics and environmental effects of dimetridazole on TiO2 surface, HC Qin and QQ Qin and H Luo and W Wei and LX Liu and LC Li, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1150, 10-17 (2019). (DOI: 10.1016/j.comptc.2019.01.002) (abstract)
The influence of periodic shear on structural relaxation and pore redistribution in binary glasses, NV Priezjev and MA Makeev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 506, 14-20 (2019). (DOI: 10.1016/j.jnoncrysol.2018.12.005) (abstract)
The effect of the thermal vibration of graphene nanosheets on viscosity of nanofluid liquid argon containing graphene nanosheets, H Loulijat and A Koumina and H Zerradi, JOURNAL OF MOLECULAR LIQUIDS, 276, 936-946 (2019). (DOI: 10.1016/j.molliq.2018.12.129) (abstract)
Microscopic mechanism of the interaction between water and formic acid- sodium chloride aerosol, C Zhang and YS Wang and HJ Wang and Y Yang and CP Li, POWDER TECHNOLOGY, 344, 46-57 (2019). (DOI: 10.1016/j.powtec.2018.11.105) (abstract)
Thermodynamically driven assemblies and liquid-liquid phase separations in biology, H Falahati and A Haji-Akbari, SOFT MATTER, 15, 1135-1154 (2019). (DOI: 10.1039/c8sm02285b) (abstract)
Competitive Adsorption of a Multifunctional Amine and Phenol Surfactant with Ethanol on Hematite from Nonaqueous Solution, CL Chia and RM Alloway and I Jephson and SM Clarke and SV Filip and FR Siperstein and C Avendano, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 1375-1383 (2019). (DOI: 10.1021/acs.jpcb.8b09704) (abstract)
Identifying Collisions of Various Molecularities in Molecular Dynamics Simulations, H Rafatijo and M Monge-Palacios and DL Thompson, JOURNAL OF PHYSICAL CHEMISTRY A, 123, 1131-1139 (2019). (DOI: 10.1021/acs.jpca.8b11686) (abstract)
Invariance of experimental observables with respect to coarse-graining in standard and many-body dissipative particle dynamics, P Vanya and J Sharman and JA Elliott, JOURNAL OF CHEMICAL PHYSICS, 150, 064101 (2019). (DOI: 10.1063/1.5046851) (abstract)
The evolution of acidic and ionic aggregates in ionomers during microsecond simulations, AL Frischknecht and KI Winey, JOURNAL OF CHEMICAL PHYSICS, 150, 064901 (2019). (DOI: 10.1063/1.5085069) (abstract)
Theoretical study of the defect evolution for molecular crystal under shock loading, Y Long and J Chen, JOURNAL OF APPLIED PHYSICS, 125, 065107 (2019). (DOI: 10.1063/1.5067284) (abstract)
Influence of polymer flexibility on nanoparticle dynamics in semidilute solutions, RJ Chen and R Poling-Skutvik and MP Howard and A Nikoubashman and SA Egorov and JC Conrad and JC Palmer, SOFT MATTER, 15, 1260-1268 (2019). (DOI: 10.1039/c8sm01834k) (abstract)
Universal localization transition accompanying glass formation: insights from efficient molecular dynamics simulations of diverse supercooled liquids, JH Hung and TK Patra and V Meenakshisundaram and JH Mangalara and DS Simmons, SOFT MATTER, 15, 1223-1242 (2019). (DOI: 10.1039/c8sm02051e) (abstract)
Size dependence of bubble wetting on surfaces: breakdown of contact angle match between small sized bubbles and droplets, HG Zhang and XR Zhang, NANOSCALE, 11, 2823-2828 (2019). (DOI: 10.1039/c8nr08929a) (abstract)
Scattering Dynamics of Glycine, H2O, and CO2 on Highly Oriented Pyrolytic Graphite, VJ Murray and LS Zhou and CB Xu and YQ Wang and H Guo and TK Minton, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 3605-3621 (2019). (DOI: 10.1021/acs.jpcc.8b11293) (abstract)
Water flow modeling through a graphene-based nanochannel: theory and simulation, M Kargar and A Lohrasebi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 3304-3309 (2019). (DOI: 10.1039/c8cp06839a) (abstract)
One-Step, Catalyst-Free, Scalable in Situ Synthesis of Single-Crystal Aluminum Nanowires in Confined Graphene Space, YA Chen and YB Wang and SZ Zhu and CJ Chen and VA Danner and YJ Li and JQ Dai and HB Li and KK Fu and T Li and Y Liu and LB Hu, ACS APPLIED MATERIALS & INTERFACES, 11, 6009-6014 (2019). (DOI: 10.1021/acsami.8b18977) (abstract)
Modeling and Simulations of Polymers: A Roadmap, TE Gartner and A Jayaraman, MACROMOLECULES, 52, 755-786 (2019). (DOI: 10.1021/acs.macromol.8b01836) (abstract)
Dynamic slowing-down and crystal nucleation in a supercooled metallic glass former induced by local icosahedral order, F Puosi and A Pasturel, PHYSICAL REVIEW MATERIALS, 3, 023402 (2019). (DOI: 10.1103/PhysRevMaterials.3.023402) (abstract)
Adsorption of Stearic Acid at the Iron Oxide/Oil Interface: Theory, Experiments, and Modeling, A Jaishankar and A Jusufi and JL Vreeland and S Deighton and J Pellettiere and AM Schilowitz, LANGMUIR, 35, 2033-2046 (2019). (DOI: 10.1021/acs.langmuir.8b03132) (abstract)
Finding the Right Bricks for Molecular Legos: A Data Mining Approach to Organic Semiconductor Design, C Kunkel and C Schober and JT Margraf and K Reuter and H Oberhofer, CHEMISTRY OF MATERIALS, 31, 969-978 (2019). (DOI: 10.1021/acs.chemmater.8b04436) (abstract)
How Does the Branching Effect of Macromonomer Influence the Polymerization, Structural Features, and Solution Properties of Long- Subchain Hyperbranched Polymers?, NR Hao and XZ Duan and HJ Yang and A Umair and M Zhu and M Zaheer and JX Yang and LW Li, MACROMOLECULES, 52, 1065-1082 (2019). (DOI: 10.1021/acs.macromol.8b02364) (abstract)
Copolymers of Diketopyrrolopyrrole and Benzothiadiazole: Design and Function from Simulations with Experimental Support, D Raychev and RDM Lopez and A Kiriy and G Seifert and JU Sommer and O Guskova, MACROMOLECULES, 52, 904-914 (2019). (DOI: 10.1021/acs.macromol.8b02500) (abstract)
Impact of Hydration and Sulfonation on the Morphology and Ionic Conductivity of Sulfonated Poly(phenylene) Proton Exchange Membranes, EG Sorte and BA Paren and CG Rodriguez and C Fujimoto and C Poirier and LJ Abbott and NA Lynd and KI Winey and AL Frischknecht and TM Alam, MACROMOLECULES, 52, 857-876 (2019). (DOI: 10.1021/acs.macromol.8b02013) (abstract)
Molecular Dynamics Simulations of Short-Chain Branched Bimodal Polyethylene: Topological Characteristics and Mechanical Behavior, A Moyassari and T Gkourmpis and MS Hedenqvist and UW Gedde, MACROMOLECULES, 52, 807-818 (2019). (DOI: 10.1021/acs.macromol.8b01874) (abstract)
GAFF-IC: realistic viscosities for isocyanate molecules with a GAFF- based force field, V Lenzi and PJ Driest and DJ Dijkstra and MMD Ramos and LSA Marques, MOLECULAR SIMULATION, 45, 207-214 (2019). (DOI: 10.1080/08927022.2018.1554902) (abstract)
Effect of Different Temperatures on He Atoms Behavior in alpha-Fe with and without Dislocations, J Wang and LM Yu and C Li and Y Huang and HJ Li and YC Liu, ACTA METALLURGICA SINICA, 55, 274-280 (2019). (DOI: 10.11900/0412.1961.2018.00190) (abstract)
Thermal transport in MoS2 from molecular dynamics using different empirical potentials, K Xu and AJ Gabourie and A Hashemi and ZY Fan and N Wei and AB Farimani and HP Komsa and AV Krasheninnikov and E Pop and T Ala-Nissila, PHYSICAL REVIEW B, 99, 054303 (2019). (DOI: 10.1103/PhysRevB.99.054303) (abstract)
Manipulating thermal resistance at the solid-fluid interface through monolayer deposition, MR Hasan and TQ Vo and B Kim, RSC ADVANCES, 9, 4948-4956 (2019). (DOI: 10.1039/c8ra08390h) (abstract)
Electrochemical-mechanical modeling of solid polymer electrolytes: Impact of mechanical stresses on Li-ion battery performance, D Grazioli and O Verners and V Zadin and D Brandell and A Simone, ELECTROCHIMICA ACTA, 296, 1122-1141 (2019). (DOI: 10.1016/j.electacta.2018.07.234) (abstract)
Temperature dependent Young's modulus of ZnO nanowires, A Roy and SP Ju and SL Wang and H Huang, NANOTECHNOLOGY, 30, 065705 (2019). (DOI: 10.1088/1361-6528/aaf182) (abstract)
Hydrophilicity and Water Contact Angle on Methylammonium Lead Iodide, C Caddeo and D Marongiu and S Meloni and A Filippetti and F Quochi and M Saba and A Mattoni, ADVANCED MATERIALS INTERFACES, 6, 1801173 (2019). (DOI: 10.1002/admi.201801173) (abstract)
Atomistic origin of the passivation effect in hydrated silicate glasses, T Du and H Li and Q Zhou and Z Wang and G Sant and JV Ryan and M Bauchy, NPJ MATERIALS DEGRADATION, 3, 6 (2019). (DOI: 10.1038/s41529-019-0070-9) (abstract)
Robust superlubricity by strain engineering, KQ Wang and WG Ouyang and W Cao and M Ma and QS Zheng, NANOSCALE, 11, 2186-2193 (2019). (DOI: 10.1039/c8nr07963c) (abstract)
Unexpectedly high cross-plane thermoelectric performance of layered carbon nitrides, ZD Ding and M An and SQ Mo and XX Yu and ZL Jin and YX Liao and K Esfarjani and JT Lu and J Shiomi and N Yang, JOURNAL OF MATERIALS CHEMISTRY A, 7, 2114-2121 (2019). (DOI: 10.1039/c8ta10500f) (abstract)
Anomalous transport of magnetic colloids in a liquid crystal-magnetic colloid mixture, GP Shrivastav and SHL Klapp, SOFT MATTER, 15, 973-982 (2019). (DOI: 10.1039/c8sm02090f) (abstract)
Scattering patterns and stress-strain relations on phase-separated ABA block copolymers under uniaxial elongating simulations, K Hagita and K Akutagawa and T Tominaga and H Jinnai, SOFT MATTER, 15, 926-936 (2019). (DOI: 10.1039/c8sm02363h) (abstract)
Correlation between morphology and anisotropic transport properties of diblock copolymers melts, MS Alshammasi and FA Escobedo, SOFT MATTER, 15, 851-859 (2019). (DOI: 10.1039/c8sm02095g) (abstract)
Simulation of H-2/CH4 mixture permeation through MOF membranes using non-equilibrium molecular dynamics, S Velioglu and S Keskin, JOURNAL OF MATERIALS CHEMISTRY A, 7, 2301-2314 (2019). (DOI: 10.1039/c8ta10167a) (abstract)
Microscale superlubricity of graphite under various twist angles, W Wang and J Shen and QC He, PHYSICAL REVIEW B, 99, 054103 (2019). (DOI: 10.1103/PhysRevB.99.054103) (abstract)
Mid-IR spectroscopy of supercritical water: From dilute gas to dense fluid, NJ Hestand and SE Strong and L Shi and JL Skinner, JOURNAL OF CHEMICAL PHYSICS, 150, 054505 (2019). (DOI: 10.1063/1.5079232) (abstract)
Influence of mass and charge disorder on the phonon thermal conductivity of entropy stabilized oxides determined by molecular dynamics simulations, M Lim and Z Rak and JL Braun and CM Rost and GN Kotsonis and PE Hopkins and JP Maria and DW Brenner, JOURNAL OF APPLIED PHYSICS, 125, 055105 (2019). (DOI: 10.1063/1.5080419) (abstract)
Coarse-Grained Simulation of CaCO3 Aggregation and Crystallization Made Possible by Nonbonded Three-Body Interactions, M King and S Pasler and C Peter, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 3152-3160 (2019). (DOI: 10.1021/acs.jpcc.8b09604) (abstract)
Adsorption Behaviors and Phase Equilibria for Clathrate Hydrates of Sulfur- and Nitrogen-Containing Small Molecules, NX Qiu and XJ Bai and JQ Xu and NR Sun and JS Francisco and MH Yang and Q Huang and SY Du, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 2691-2702 (2019). (DOI: 10.1021/acs.jpcc.8b05962) (abstract)
Contrasting Bonding-Interaction-Induced Distinct Relaxation in La65Ni35 and La-65 Al-35 Glass-Forming Alloys, HP Zhang and FR Wang and MZ Li, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 1149-1155 (2019). (DOI: 10.1021/acs.jpcb.8b09188) (abstract)
Improving Coarse-Grained Protein Force Fields with Small-Angle X-ray Scattering Data, AP Latham and B Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 1026-1034 (2019). (DOI: 10.1021/acs.jpcb.8b10336) (abstract)
Rheological Tuning of Entangled Polymer Networks by Transient Cross- links, XZ Cao and MG Forest, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 974-982 (2019). (DOI: 10.1021/acs.jpcb.8b09357) (abstract)
Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods, JG Brandenburg and A Zen and M Fitzner and B Ramberger and G Kresse and T Tsatsoulis and A Gruneis and A Michaelides and D Alfe, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 358-368 (2019). (DOI: 10.1021/acs.jpclett.8b03679) (abstract)
A platform for nanomagnetism - assembled ferromagnetic and antiferromagnetic dipolar tubes, I Stankovic and M Dasic and JA Otalora and C Garcia, NANOSCALE, 11, 2521-2535 (2019). (DOI: 10.1039/c8nr06936k) (abstract)
Designing a nanoparticle-containing polymeric substrate for detecting cancer cells by computer simulations, LY Huang and YS Yu and X Lu and HM Ding and YQ Ma, NANOSCALE, 11, 2170-2178 (2019). (DOI: 10.1039/c8nr06340k) (abstract)
Crack propagation in graphene monolayer under tear loading, SJ Ye and Y Cai and XY Liu and XH Yao and SN Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 2659-2664 (2019). (DOI: 10.1039/c8cp07477a) (abstract)
Gas-liquid phase equilibrium of a model Langmuir monolayer captured by a multiscale approach, A Moghimikheirabadi and LMC Sagis and M Kroger and P Ilg, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 2295-2306 (2019). (DOI: 10.1039/c8cp05447a) (abstract)
Transformation of amorphous carbon to graphene on low-index Ni surfaces during rapid thermal processing: a reactive molecular dynamics study, XW Li and AY Wang and KR Lee, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 2271-2275 (2019). (DOI: 10.1039/c8cp06218h) (abstract)
Thermal conductivity of TiO2 nanotube: a molecular dynamics study, L Yang and CZ Wang and SW Lin and TH Chen and Y Cao and P Zhang and XH Liu, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 055302 (2019). (DOI: 10.1088/1361-648X/aaf32a) (abstract)
Multithermal-Multibaric Molecular Simulations from a Variational Principle, PM Piaggi and M Parrinello, PHYSICAL REVIEW LETTERS, 122, 050601 (2019). (DOI: 10.1103/PhysRevLett.122.050601) (abstract)
Orientational Order in Self-Assembled Nanocrystal Superlattices, ZC Fan and M Grunwald, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 141, 1980-1988 (2019). (DOI: 10.1021/jacs.8b10752) (abstract)
Highly Switchable Adhesion of N-Doped Graphene Interfaces for Robust Micromanipulation, YY Wan and Y Gao and ZH Xia, ACS APPLIED MATERIALS & INTERFACES, 11, 5544-5553 (2019). (DOI: 10.1021/acsami.8b18793) (abstract)
Thermo-mechanical strengthening mechanisms in a stable nanocrystalline binary alloy - A combined experimental and modeling study, C Kale and S Turnage and P Garg and I Adlakha and S Srinivasan and BC Hornbuckle and K Darling and KN Solanki, MATERIALS & DESIGN, 163, 107551 (2019). (DOI: 10.1016/j.matdes.2018.107551) (abstract)
Ice is born in low-mobility regions of supercooled liquid water, M Fitzner and GC Sosso and SJ Cox and A Michaelides, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 116, 2009-2014 (2019). (DOI: 10.1073/pnas.1817135116) (abstract)
Packing-dependent granular friction exerted on a rod withdrawn from a granular layer: the role of shear jamming, T Furuta and S Kumar and KA Reddy and H Niiya and H Katsuragi, NEW JOURNAL OF PHYSICS, 21, 023001 (2019). (DOI: 10.1088/1367-2630/ab00c8) (abstract)
Physical principles of retroviral integration in the human genome, D Michieletto and M Lusic and D Marenduzzo and E Orlandini, NATURE COMMUNICATIONS, 10, 575 (2019). (DOI: 10.1038/s41467-019-08333-8) (abstract)
Interpreting the inverse Hall-Petch relationship and capturing segregation hardening by measuring the grain boundary yield stress through MD indentation, BR Kuhr and KE Aifantis, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 745, 107-114 (2019). (DOI: 10.1016/j.msea.2018.12.053) (abstract)
Examining the Implications of Wax-Based Additives on the Sustainability of Construction Practices: Multiscale Characterization of Wax-Doped Aged Asphalt Binder, A Samieadel and B Hogsaa and EH Fini, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 7, 2943-2954 (2019). (DOI: 10.1021/acssuschemeng.8b03842) (abstract)
Local-environment dependence of stacking fault energies in concentrated solid-solution alloys, SJ Zhao and Y Osetsky and GM Stocks and YW Zhang, NPJ COMPUTATIONAL MATERIALS, 5, 13 (2019). (DOI: 10.1038/s41524-019-0150-y) (abstract)
Effects of Zn on < c plus a > slip and grain boundary segregation of Mg alloys, HS Jang and BJ Lee, SCRIPTA MATERIALIA, 160, 39-43 (2019). (DOI: 10.1016/j.scriptamat.2018.09.022) (abstract)
Melting process of zigzag boron nitride nanoribbon, HTT Nguyen and TTT Hanh, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 106, 95-100 (2019). (DOI: 10.1016/j.physe.2018.10.029) (abstract)
Effects of crystal orientation and diameter on the mechanical properties of single-crystal MgAl2O4 spinel nanowires, WW Xu and LP Davila, NANOTECHNOLOGY, 30, 055701 (2019). (DOI: 10.1088/1361-6528/aaef11) (abstract)
Study on the deformation mechanism of spherical diamond indenter and its influence on 3C-SiC sample during nanoindentation process via molecular dynamics simulation, B Zhu and D Zhao and Y Tian and SB Wang and HW Zhao and JH Zhang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 90, 143-150 (2019). (DOI: 10.1016/j.mssp.2018.10.016) (abstract)
The liquid-solid phase transition characteristics of AgxCu(500-x) alloy particles: a molecular dynamics study, LW Wang and J Hou and HM Lu and WJ Lu and YF Dai and CL Luo, MATERIALS RESEARCH EXPRESS, 6, 025202 (2019). (DOI: 10.1088/2053-1591/aaee0b) (abstract)
A phase field model of pressure-assisted sintering, B Dzepina and D Balint and D Dini, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 39, 173-182 (2019). (DOI: 10.1016/j.jeurceramsoc.2018.09.014) (abstract)
Dislocation Evaluation of Fe Twist Grain Boundary Based on Molecular Dynamics, GJ Liu and ZZ Qiu and YC Xie and YQ Wang and DX Leng and XJ Tian, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 19, 729-742 (2019). (DOI: 10.1166/jnn.2019.15898) (abstract)
Mechanical properties and deformation behaviors of surface-modified silicon: a molecular dynamics study, J Chen and JQ Shi and Z Chen and M Zhang and WX Peng and L Fang and K Sun and J Han, JOURNAL OF MATERIALS SCIENCE, 54, 3096-3110 (2019). (DOI: 10.1007/s10853-018-3046-1) (abstract)
Effect of symmetrical and asymmetrical tilt grain boundaries on the tensile deformation of zirconium bicrystals: a MD-based study, D Singh and A Parashar and A Kedharnath and R Kapoor and A Sarkar, JOURNAL OF MATERIALS SCIENCE, 54, 3082-3095 (2019). (DOI: 10.1007/s10853-018-3032-7) (abstract)
Dynamic crack propagation behaviors of calcium carbonate: aragonite, N Zhang and Y Hong and YP Chen, JOURNAL OF MATERIALS SCIENCE, 54, 2779-2786 (2019). (DOI: 10.1007/s10853-018-3028-3) (abstract)
An integrated multiscale model for gas storage and transport in shale reservoirs, A Takbiri-Borujeni and E Fathi and M Kazemi and F Belyadi, FUEL, 237, 1228-1243 (2019). (DOI: 10.1016/j.fuel.2018.10.037) (abstract)
Viscosity temperature properties from molecular dynamics simulation: The role of calcium oxide, sodium oxide and ferrous oxide, X Dai and J Bai and Q Huang and Z Liu and XJ Bai and RG Cao and XD Wen and W Li and SY Du, FUEL, 237, 163-169 (2019). (DOI: 10.1016/j.fuel.2018.09.127) (abstract)
Molecular dynamics modeling and simulation of bituminous binder chemical aging due to variation of oxidation level and saturate- aromatic-resin-asphaltene fraction, F Fallah and F Khabaz and YR Kim and SR Kommidi and HF Haghshenas, FUEL, 237, 71-80 (2019). (DOI: 10.1016/j.fuel.2018.09.110) (abstract)
Radical Voronof tessellation from random pack of polydisperse spheres: Prediction of the cells' size distribution, D Depriester and R Kubler, COMPUTER-AIDED DESIGN, 107, 37-49 (2019). (DOI: 10.1016/j.cad.2018.09.001) (abstract)
Slip of shuffle screw dislocations through tilt grain boundaries in silicon, H Chen and V Levitas and LM Xiong, COMPUTATIONAL MATERIALS SCIENCE, 157, 132-135 (2019). (DOI: 10.1016/j.commatsci.2018.10.024) (abstract)
Atomistic mechanisms of chemical mechanical polishing of diamond (100) in aqueous H2O2/pure H2O: Molecular dynamics simulations using reactive force field (ReaxFF), XG Guo and S Yuan and XL Wang and ZJ Jin and RK Kang, COMPUTATIONAL MATERIALS SCIENCE, 157, 99-106 (2019). (DOI: 10.1016/j.commatsci.2018.10.041) (abstract)
Atomistic simulations of temperature and direction dependent threshold displacement energies in alpha- and gamma-uranium, EY Chen and C Deo and R Dingreville, COMPUTATIONAL MATERIALS SCIENCE, 157, 75-86 (2019). (DOI: 10.1016/j.commatsci.2018.10.026) (abstract)
Grain size dependence of tensile properties in nanocrystalline diamond, C Huang and XH Peng and B Yang and SY Weng and YB Zhao and T Fu, COMPUTATIONAL MATERIALS SCIENCE, 157, 67-74 (2019). (DOI: 10.1016/j.commatsci.2018.10.027) (abstract)
Pattern transformation induced by elastic instability of metallic porous structures, CT Nguyen and DT Ho and ST Choi and DM Chun and SY Kim, COMPUTATIONAL MATERIALS SCIENCE, 157, 17-24 (2019). (DOI: 10.1016/j.commatsci.2018.10.023) (abstract)
Investigation of thermal property of triangle vacancy nitrogen-doping graphene nanoribbons, J Guo and B Yang and YQ Yang and XM Yuan and DH Ge and TB Li and P Yang, COMPOSITE INTERFACES, 26, 127-139 (2019). (DOI: 10.1080/09276440.2018.1480228) (abstract)
Strength of graphene grain boundaries under arbitrary in-plane tension, A Fox and U Ray and T Li, CARBON, 142, 388-400 (2019). (DOI: 10.1016/j.carbon.2018.10.065) (abstract)
Vacancy-controlled friction on 2D materials: Roughness, flexibility, and chemical reactions, J Liu and YZ Qi and QY Li and TY Duan and W Yue and A Vadakkepatt and C Ye and YL Dong, CARBON, 142, 363-372 (2019). (DOI: 10.1016/j.carbon.2018.10.048) (abstract)
Uncertainty analysis and estimation of robust AIREBO parameters for graphene, G Dhaliwal and PB Nair and CV Singh, CARBON, 142, 300-310 (2019). (DOI: 10.1016/j.carbon.2018.10.020) (abstract)
High temperature quasistatic and dynamic mechanical behavior of interconnected 3D carbon nanotube structures, S Bhowmick and S Ozden and RA Bizao and LD Machado and SAS Asif and NM Pugno and DS Galvao and CS Tiwary and PM Ajayan, CARBON, 142, 291-299 (2019). (DOI: 10.1016/j.carbon.2018.09.075) (abstract)
Facile 1D graphene fiber synthesis from an agricultural by-product: A silicon-mediated graphenization route, K Fujisawa and Y Lei and C de Tomas and I Suarez-Martinez and CJ Zhou and YC Lin and S Subramanian and AL Elias and M Fujishige and K Takeuchi and JA Robinson and NA Marks and M Endo and M Terrones, CARBON, 142, 78-88 (2019). (DOI: 10.1016/j.carbon.2018.10.032) (abstract)
Plastic deformation in zinc-blende AN under nanoindentation: A molecular dynamics simulation, YH Cui and HT Li and HG Xiang and XH Peng, APPLIED SURFACE SCIENCE, 466, 757-764 (2019). (DOI: 10.1016/j.apsusc.2018.10.009) (abstract)
A hybrid smoothed dissipative particle dynamics (SDPD) spatial stochastic simulation algorithm (sSSA) for advection-diffusion-reaction problems, B Drawert and B Jacob and Z Li and TM Yi and L Petzold, JOURNAL OF COMPUTATIONAL PHYSICS, 378, 1-17 (2019). (DOI: 10.1016/j.jcp.2018.10.043) (abstract)
Effects of oscillating pressure on desalination performance of transverse flow CNT membrane, EYM Ang and TY Ng and J Yeo and ZS Liu and RM Lin and KR Geethalakshmi, DESALINATION, 451, 35-44 (2019). (DOI: 10.1016/j.desal.2018.03.029) (abstract)
Interfacial molecular deformation mechanism for low friction of MoS2 determined using ReaxFF-MD simulation, YB Shi and ZB Cai and JB Pu and LP Wang and QJ Xue, CERAMICS INTERNATIONAL, 45, 2258-2265 (2019). (DOI: 10.1016/j.ceramint.2018.10.139) (abstract)
Molecular diffusion replaces capillary pumping in phase-change-driven nanopumps, Y Akkus and A Beskok, MICROFLUIDICS AND NANOFLUIDICS, 23, 14 (2019). (DOI: 10.1007/s10404-018-2185-7) (abstract)
Molecular dynamics investigation of grain boundaries and surfaces in U3Si2, B Beeler and M Baskes and D Andersson and MWD Cooper and YF Zhang, JOURNAL OF NUCLEAR MATERIALS, 514, 290-298 (2019). (DOI: 10.1016/j.jnucmat.2018.12.008) (abstract)
Learning the initial mechanical response of composite material: structure evolution and energy profile of a plastic bonded explosive under rapid loading, LY Wang and K Zhong and J Ma and J Liu and H Xu, JOURNAL OF MOLECULAR MODELING, 25, 31 (2019). (DOI: 10.1007/s00894-018-3913-3) (abstract)
Diamond cutting of micro-structure array on brittle material assisted by multi-ion implantation, JS Wang and XD Zhang and FZ Fang and RT Chen, INTERNATIONAL JOURNAL OF MACHINE TOOLS & MANUFACTURE, 137, 58-66 (2019). (DOI: 10.1016/j.ijmachtools.2018.10.005) (abstract)
Prediction of strong piezoelectricity in 3R-MoS2 multilayer structures, D Tan and M Willatzen and ZL Wang, NANO ENERGY, 56, 512-515 (2019). (DOI: 10.1016/j.nanoen.2018.11.073) (abstract)
Misfit Strain-Induced Buckling for Transition-Metal Dichalcogenide Lateral Heterostructures: A Molecular Dynamics Study, JW Jiang, ACTA MECHANICA SOLIDA SINICA, 32, 17-28 (2019). (DOI: 10.1007/s10338-018-0049-z) (abstract)
Adsorption behaviour of NaCl solution on the surface of MgO: a molecular dynamics study, XL Tang and QF Bian and QW Wang and M Zeng, MOLECULAR PHYSICS, 117, 267-279 (2019). (DOI: 10.1080/00268976.2018.1509144) (abstract)
Molecular Dynamics Simulation on the Effect of MgO/Al2O3 Ratio on Structure and Properties of Blast Furnace Slag Under Different Basicity Conditions, CH Jiang and KJ Li and JL Zhang and QH Qin and ZJ Liu and W Liang and MM Sun and ZM Wang, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 50, 367-375 (2019). (DOI: 10.1007/s11663-018-1450-1) (abstract)
Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons, J Trag and D Zahn, JOURNAL OF MOLECULAR MODELING, 25, 39 (2019). (DOI: 10.1007/s00894-018-3911-5) (abstract)
Damage along swift heavy ion trajectory, RA Rymzhanov and SA Gorbunov and N Medvedev and AE Volkov, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 440, 25-35 (2019). (DOI: 10.1016/j.nimb.2018.11.034) (abstract)
Diffusion-free Grotthuss topochemistry for high-rate and long-life proton batteries, XY Wu and JJ Hong and W Shin and L Ma and TC Liu and XX Bi and YF Yuan and YT Qi and TW Surta and WX Huang and J Neuefeind and TP Wu and PA Greaney and J Lu and XL Ji, NATURE ENERGY, 4, 123-130 (2019). (DOI: 10.1038/s41560-018-0309-7) (abstract)
BOPfox program for tight-binding and analytic bond-order potential calculations, T Hammerschmidt and B Seiser and ME Ford and AN Ladines and S Schreiber and N Wang and J Jenke and Y Lysogorskiy and C Teijeiro and M Mrovec and M Cak and ER Margine and DG Pettifor and R Drautz, COMPUTER PHYSICS COMMUNICATIONS, 235, 221-233 (2019). (DOI: 10.1016/j.cpc.2018.08.013) (abstract)
Nanoindentation of monolayer Tin+1CnTx MXenes via atomistic simulations: The role of composition and defects on strength, G Plummer and B Anasori and Y Gogotsi and GJ Tucker, COMPUTATIONAL MATERIALS SCIENCE, 157, 168-174 (2019). (DOI: 10.1016/j.commatsci.2018.10.033) (abstract)
Spider-Web-Inspired NanocompositeModified Separator: Structural and Chemical Cooperativity Inhibiting the Shuttle Effect in Li-S Batteries, DL Fang and YL Wang and XZ Liu and J Yu and C Qian and SM Chen and X Wang and SJ Zhang, ACS NANO, 13, 1563-1573 (2019). (DOI: 10.1021/acsnano.8b07491) (abstract)
Multiscale modeling of PEEK using reactive molecular dynamics modeling and micromechanics, WA Pisani and MS Radue and S Chinkanjanarot and BA Bednarcyk and EJ Pineda and K Waters and R Pandey and JA King and GM Odegard, POLYMER, 163, 96-105 (2019). (DOI: 10.1016/j.polymer.2018.12.052) (abstract)
Fcc -> bcc -> hcp successive phase transformations in the strained ultrathin copper film: A molecular dynamic simulation study, B Sun and WZ Ouyang and JJ Ren and LW Mi and W Guo, MATERIALS CHEMISTRY AND PHYSICS, 223, 171-182 (2019). (DOI: 10.1016/j.matchemphys.2018.09.045) (abstract)
Effect of nanostructures on rapid boiling of water films: a comparative study by molecular dynamics simulation, P Zhang and LP Zhou and L Jin and H Zhao and XZ Du, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 125, 142 (2019). (DOI: 10.1007/s00339-019-2453-8) (abstract)
A Parallel Multiscale Simulation Framework for Complex Polymerization: AB(2)-Type Monomer Hyperbranched Polymerization as an Example, Z Zhang and J Krajniak and G Samaey and E Nies, ADVANCED THEORY AND SIMULATIONS, 2, 1800102 (2019). (DOI: 10.1002/adts.201800102) (abstract)
Tribo-Induced Structural Transformation and Lubricant Dissociation at Amorphous Carbon-Alpha Olefin Interface, XW Li and AY Wang and KR Lee, ADVANCED THEORY AND SIMULATIONS, 2, 1800157 (2019). (DOI: 10.1002/adts.201800157) (abstract)
Atomistic simulation of the formation and fracture of oxide bifilms in cast aluminum, JL Liu and QG Wang and Y Qi, ACTA MATERIALIA, 164, 673-682 (2019). (DOI: 10.1016/j.actamat.2018.11.008) (abstract)
Interfacial-dislocation-controlled deformation and fracture in nanolayered composites: Toward higher ductility of drawn pearlite, T Shimokawa and T Niiyama and M Okabe and J Sawakoshi, ACTA MATERIALIA, 164, 602-617 (2019). (DOI: 10.1016/j.actamat.2018.10.061) (abstract)
Ductile deformation of core-shell Si-SiC nanoparticles controlled by shell thickness, D Kilymis and C Gerard and L Pizzagalli, ACTA MATERIALIA, 164, 560-567 (2019). (DOI: 10.1016/j.actamat.2018.11.009) (abstract)
Dynamic characterization of shock response in crystalline-metallic glass nanolaminates, KV Reddy and C Deng and S Pal, ACTA MATERIALIA, 164, 347-361 (2019). (DOI: 10.1016/j.actamat.2018.10.062) (abstract)
Tensile mechanical properties of nano-twinned copper containing silver inclusions, L Wang and Q Li and J Sun and ZM Li and YG Zheng, PHYSICA B-CONDENSED MATTER, 554, 97-101 (2019). (DOI: 10.1016/j.physb.2018.11.015) (abstract)
Atomic simulations of effect on thermal conductivity of ion-irradiated graphene, JJ Gu and LR Huang and WQ Shi, PHYSICA B-CONDENSED MATTER, 554, 40-44 (2019). (DOI: 10.1016/j.physb.2018.11.016) (abstract)
Atomistic modeling of resistivity evolution of copper nanoparticle in intense pulsed light sintering process, LB Meng and Y Zhang and XH Yang and J Zhang, PHYSICA B-CONDENSED MATTER, 554, 31-34 (2019). (DOI: 10.1016/j.physb.2018.11.036) (abstract)
Effects of hydration and mineralization on the deformation mechanisms of collagen fibrils in bone at the nanoscale, M Fielder and AK Nair, BIOMECHANICS AND MODELING IN MECHANOBIOLOGY, 18, 57-68 (2019). (DOI: 10.1007/s10237-018-1067-y) (abstract)
Polystyrene nanoparticles as a flotation collector: A molecular dynamics study, A Mabudi and M Noaparast and M Gharabaghi and VR Vasquez, JOURNAL OF MOLECULAR LIQUIDS, 275, 554-566 (2019). (DOI: 10.1016/j.molliq.2018.11.062) (abstract)
AUTOMATON: A Program That Combines a Probabilistic Cellular Automata and a Genetic Algorithm for Global Minimum Search of Clusters and Molecules, O Yanez and R Baez-Grez and D Inostroza and WA Rabanal-Leon and R Pino-Rios and J Garza and W Tiznado, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 1463-1475 (2019). (DOI: 10.1021/acs.jctc.8b00772) (abstract)
Thermodynamics of Adsorption on Graphenic Surfaces from Aqueous Solution, ERA Singam and YT Zhang and G Magnin and I Miranda-Carvajal and L Coates and R Thakkar and H Poblete and J Comer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 1302-1316 (2019). (DOI: 10.1021/acs.jctc.8b00830) (abstract)
Graph-Based Approach to Systematic Molecular Coarse-Graining, MA Webb and JY Delannoy and JJ de Pablo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 1199-1208 (2019). (DOI: 10.1021/acs.jctc.8b00920) (abstract)
Conditional Reversible Work Coarse-Grained Models with Explicit Electrostatics-An Application to Butylmethylimidazolium Ionic Liquids, G Deichmann and NFA van der Vegt, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 1187-1198 (2019). (DOI: 10.1021/acs.jctc.8b00881) (abstract)
OpenPathSampling: A Python Framework for Path Sampling Simulations. 1. Basics, DWH Swenson and JH Prinz and F Noe and JD Chodera and PG Bolhuis, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 813-836 (2019). (DOI: 10.1021/acs.jctc.8b00626) (abstract)
Molecular-Level Understanding of Translational and Rotational Motions of C2H6, C3H8, and n-C4H10 and Their Binary Mixtures with CO2 in ZIF-10, L Li and GB Zhou and Z Yang and F Fang and Q Qiao and N Hu and LL Huang and XS Chen, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 64, 484-496 (2019). (DOI: 10.1021/acs.jced.8b00651) (abstract)
Influence of grain boundaries on the austenitic and martensitic phase transitions in iron, J Meiser and HM Urbassek, EUROPEAN PHYSICAL JOURNAL B, 92, 47 (2019). (DOI: 10.1140/epjb/e2019-90576-1) (abstract)
Explosive crystallization in amorphous CuTi thin films: a molecular dynamics study, SA Rogachev and O Politano and F Baras and AS Rogachev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 505, 202-210 (2019). (DOI: 10.1016/j.jnoncrysol.2018.10.040) (abstract)
Molecular dynamics simulation of cell membrane pore sealing, LL Zhang and ZS Zhang and M Negahban and A Jerusalem, EXTREME MECHANICS LETTERS, 27, 83-93 (2019). (DOI: 10.1016/j.eml.2019.01.008) (abstract)
Mechanical property enhancement of one-dimensional nanostructures through defect-mediated strain engineering, H Attariani and SE Rezaei and K Momeni, EXTREME MECHANICS LETTERS, 27, 66-75 (2019). (DOI: 10.1016/j.eml.2019.01.004) (abstract)
Highly Conductive and Machine-Washable Textiles for Efficient Electromagnetic Interference Shielding, LC Jia and KQ Ding and RJ Ma and HL Wang and WJ Sun and DX Yan and B Li and ZM Li, ADVANCED MATERIALS TECHNOLOGIES, 4, 1800503 (2019). (DOI: 10.1002/admt.201800503) (abstract)
Nanoindentation of circular multilayer graphene allotropes, ZL Huo and ZR Guo and JT Leng and TC Chang, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 62, 269-275 (2019). (DOI: 10.1007/s11431-018-9297-y) (abstract)
Insights into the roles of water on the aqueous phase reforming of glycerol, TJ Xie and CJ Bodenschatz and RB Getman, REACTION CHEMISTRY & ENGINEERING, 4, 383-392 (2019). (DOI: 10.1039/c8re00267c) (abstract)
Vapor-Liquid Equilibrium Simulations of Hydrocarbons Using Molecular Dynamics with Long-Range Lennard-Jones Interactions, BH Morrow and JA Harrison, ENERGY & FUELS, 33, 848-858 (2019). (DOI: 10.1021/acs.energyfuels.8b03700) (abstract)
Molecular dynamics study of crystal formation and structural phase transition in Yukawa system for dusty plasma medium, S Maity and A Das, PHYSICS OF PLASMAS, 26, 023703 (2019). (DOI: 10.1063/1.5085698) (abstract)
Molecular dynamics simulation of an anomaly in the temperature widths of the glass transition for low modifier alkali borate glasses, CJ Wilkinson and A Potter and A DeCeanne and M Affatigato and S Feller, PHYSICS AND CHEMISTRY OF GLASSES-EUROPEAN JOURNAL OF GLASS SCIENCE AND TECHNOLOGY PART B, 60, 7-9 (2019). (DOI: 10.13036/17533562.60.1.031) (abstract)
Molecular dynamics approach on the hygroelastic behavior of epoxy/graphene nanocomposites, S Kwon and MY Lee and S Yang, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 33, 741-747 (2019). (DOI: 10.1007/s12206-019-0128-1) (abstract)
Impact of topological line defects on wall roughness and thermal conductivity of carbon nanotubes: A molecular dynamics study, F Yousefi and F Khoeini, AIP ADVANCES, 9, 025024 (2019). (DOI: 10.1063/1.5089005) (abstract)
Carbon nanotube knots, K Rego and V Meunier, AIP ADVANCES, 9, 025030 (2019). (DOI: 10.1063/1.5088145) (abstract)
Molecular dynamics study on thermal energy transfer in bulk polyacrylic acid, Y Kawagoe and D Surblys and G Kikugawa and T Ohara, AIP ADVANCES, 9, 025302 (2019). (DOI: 10.1063/1.5080432) (abstract)
Vapor sensing and interface properties of reduced graphene oxide- poly(methyl methacrylate) nanocomposite, Z Zabihi and H Araghi and PEDS Rodriguez and A Boujakhrout and R Villalonga, JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, 30, 2908-2919 (2019). (DOI: 10.1007/s10854-018-00567-4) (abstract)
Molecular simulation of penetration separation for ethanol/water mixtures using two-dimensional nanoweb graphynes, W Zhang and ZJ Xu and XN Yang, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 27, 286-292 (2019). (DOI: 10.1016/j.cjche.2018.02.028) (abstract)
Nanomedical Relevance of the Intermolecular Interaction Dynamics- Examples from Lysozymes and Insulins, RY Zhang and N Zhang and M Mohri and LS Wu and T Eckert and VB Krylov and A Antosova and S Ponikova and Z Bednarikova and P Markart and A Gunther and B Norden and M Billeter and R Schauer and AJ Scheidig and BN Ratha and A Bhunia and K Hesse and MA Enani and J Steinmeyer and AK Petridis and T Kozar and Z Gazova and NE Nifantiev and HC Siebert, ACS OMEGA, 4, 4206-4220 (2019). (DOI: 10.1021/acsomega.8b02471) (abstract)
Thermal Transport Engineering in Graphdiyne and Graphdiyne Nanoribbons, YC Wan and SY Xiong and B Ouyang and ZH Niu and YX Ni and Y Zhao and XH Zhang, ACS OMEGA, 4, 4147-4152 (2019). (DOI: 10.1021/acsomega.9b00074) (abstract)
Study of Commodity VR for Computational Material Sciences, K Hagita and S Matsumoto and K Ota, ACS OMEGA, 4, 3990-3999 (2019). (DOI: 10.1021/acsomega.8b03483) (abstract)
Pore Morphology Determines Spontaneous Liquid Extrusion from Nanopores, M Amabili and Y Grosu and A Giacomello and S Meloni and A Zaki and F Bonilla and A Faik and CM Casciola, ACS NANO, 13, 1728-1738 (2019). (DOI: 10.1021/acsnano.8b07818) (abstract)
Challenges of measuring software impact through citations: An examination of the lme4 R package, K Li and PY Chen and EJ Yan, JOURNAL OF INFORMETRICS, 13, 449-461 (2019). (DOI: 10.1016/j.joi.2019.02.007) (abstract)
A molecular dynamics model to measure forces between cellulose fibril surfaces: on the effect of non-covalent polyelectrolyte adsorption, CS Ezquerro and CC Minana and S Izquierdo and M Laspalas, CELLULOSE, 26, 1449-1466 (2019). (DOI: 10.1007/s10570-018-2166-8) (abstract)
Thermodynamic properties of CaCO3-SrCO3-BaCO3 liquids: a molecular dynamics study using new empirical atomic potentials for alkaline earth carbonates, SM Hurt and AS Wolf, PHYSICS AND CHEMISTRY OF MINERALS, 46, 165-180 (2019). (DOI: 10.1007/s00269-018-0995-5) (abstract)
Molecular Simulations of Sputtering Preparation and Transformation of Surface Properties of Au/Cu Alloy Coatings Under Different Incident Energies, LX Zhang and S Tian and TF Peng, METALS, 9, 259 (2019). (DOI: 10.3390/met9020259) (abstract)
Atomic-Approach to Predict the Energetically Favored Composition Region and to Characterize the Short-, Medium-, and Extended-Range Structures of the Ti-Nb-Al Ternary Metallic Glasses, B Cai and JB Liu and JH Li and MH Yang and BX Liu, MATERIALS, 12, 432 (2019). (DOI: 10.3390/ma12030432) (abstract)
Effect of Side Surface Orientation on the Mechanical Properties of Silicon Nanowires: A Molecular Dynamics Study, XR Zhuo and HG Beom, CRYSTALS, 9, 102 (2019). (DOI: 10.3390/cryst9020102) (abstract)
Effect of C on the Martensitic Transformation in Fe-C Alloys in the Presence of Pre-Existing Defects: A Molecular Dynamics Study, S Karewar and J Sietsma and MJ Santofimia, CRYSTALS, 9, 99 (2019). (DOI: 10.3390/cryst9020099) (abstract)
Mechanical Properties of Vacancy Tuned Carbon Honeycomb, L Xie and HJ An and CW He and Q Qin and Q Peng, NANOMATERIALS, 9, 156 (2019). (DOI: 10.3390/nano9020156) (abstract)
Viscosity of carbon nanotube/water nanofluid: Equilibrium molecular dynamics, F Jabbari and A Rajabpour and S Saedodin, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 135, 1787-1796 (2019). (DOI: 10.1007/s10973-018-7458-6) (abstract)
Small strain effect on the mechanical vibration behavior of cross- linked functionalized carbon nanotubes with polyethylene: A molecular- dynamics study, S Ajori and R Ansari and S Haghighi, EPL, 125, 43001 (2019). (DOI: 10.1209/0295-5075/125/43001) (abstract)
Tensile characteristics of single-walled carbon nanotubes endohedrally decorated with gold nanowires: A molecular dynamics study, H Parsapour and S Ajori and R Ansari and S Haghighi, DIAMOND AND RELATED MATERIALS, 92, 117-129 (2019). (DOI: 10.1016/j.diamond.2018.12.014) (abstract)
ICY: An interface between COMSOL multiphysics and discrete element code YADE for the modelling of porous media, P Pirnia and F Duhaime and Y Ethier and JS Dube, COMPUTERS & GEOSCIENCES, 123, 38-46 (2019). (DOI: 10.1016/j.cageo.2018.11.002) (abstract)
Thermal transport in graphene/h-BN lateral heterostructures with interface compositional diffusion, HG Zhang and SY Xiong and HY Wang and S Volz and YX Ni, EPL, 125, 46001 (2019). (DOI: 10.1209/0295-5075/125/46001) (abstract)
An independent derivation and verification of the voids nucleation failure mechanism: significance for materials failure, R Christensen and Z Li and HJ Gao, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 475, 20180755 (2019). (DOI: 10.1098/rspa.2018.0755) (abstract)
Dissipative Particle Dynamics Simulation on Bonding Reaction Between Surface Modified Nanoparticles, W Tang and P Chen and XS Feng and R Xia and JS Qian and M Cao and LF Su and JB Miao, JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, 34, 91-97 (2019). (DOI: 10.1007/s11595-019-2020-3) (abstract)
The Application of Empirical Potentials for Calculation of Elastic Properties of Graphene, AS Minkin and IV Lebedeva and AM Popov and AA Knizhnik, TECHNICAL PHYSICS LETTERS, 45, 111-114 (2019). (DOI: 10.1134/S1063785019020111) (abstract)
Numerical Simulation of the Structure and Mechanical Properties of Silicene Layers on Graphite during the Lithium Ion Motion, AE Galashev and KA Ivanichkina, PHYSICS OF THE SOLID STATE, 61, 233-243 (2019). (DOI: 10.1134/S1063783419020136) (abstract)
A molecular dynamics study about the mechanisms of liquid thermal transpiration flow in nanotubes, M Sahebi and AR Azimian, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 136, 9-14 (2019). (DOI: 10.1016/j.ijthermalsci.2018.10.011) (abstract)
Anisotropic Thermal and Mechanical Characteristics of Graphene: A Molecular Dynamics Study, M Imran and F Hussain and RMA Khalil and MA Sattar and H Mehboob and MA Javid and AM Rana and SA Ahmad, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 128, 259-267 (2019). (DOI: 10.1134/S1063776119020079) (abstract)
Revisiting the structure-property relationship of metallic glasses: Common spatial correlation revealed as a hidden rule, D Wei and J Yang and MQ Jiang and BC Wei and YJ Wang and LH Dai, PHYSICAL REVIEW B, 99, 014115 (2019). (DOI: 10.1103/PhysRevB.99.014115) (abstract)
Relationship between Energetic Performance and Clustering Effects on Incremental Nitramine Groups: A Theoretical Perspective, HJ Xu and LJ Peng and JB Wang and HS Ren and Q Zhu and XY Li, JOURNAL OF PHYSICAL CHEMISTRY A, 123, 742-749 (2019). (DOI: 10.1021/acs.jpca.8b10647) (abstract)
Reactive Molecular Dynamics Simulations to Investigate the Shock Response of Liquid Nitromethane, MM Islam and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 2613-2626 (2019). (DOI: 10.1021/acs.jpcc.8b11324) (abstract)
Nucleation of Biomimetic Hydroxyapatite Nanoparticles on the Surface of Type I Collagen: Molecular Dynamics Investigations, ZY Xue and ML Yang and DG Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 2533-2543 (2019). (DOI: 10.1021/acs.jpcc.8b10342) (abstract)
Discrete and Continuum Analyses of Confinement Effects of an Ionic Liquid on the EDL Structure and the Pressure Acting on the Wall, YD Yang and GJ Moon and JM Oh and IS Kang, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 2516-2525 (2019). (DOI: 10.1021/acs.jpcc.8b09630) (abstract)
Coupling effect of twin boundary and void on the mechanical properties of bulk nanotwinned copper: an atomistic simulation, L Wang and J Sun and Q Li and ZM Li and YG Zheng, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 52, 055303 (2019). (DOI: 10.1088/1361-6463/aaf092) (abstract)
In situ analysis of the structural transformation of glassy carbon under compression at room temperature, TB Shiell and C de Tomas and DG McCulloch and DR McKenzie and A Basu and I Suarez-Martinez and NA Marks and R Boehler and B Haberl and JE Bradby, PHYSICAL REVIEW B, 99, 024114 (2019). (DOI: 10.1103/PhysRevB.99.024114) (abstract)
Confinement induces helical organization of chromosome-like polymers, Y Jung and BY Ha, SCIENTIFIC REPORTS, 9, 869 (2019). (DOI: 10.1038/s41598-018-37261-8) (abstract)
Supersonic Screw Dislocations Gliding at the Shear Wave Speed, SY Peng and YJ Wei and ZH Jin and W Yang, PHYSICAL REVIEW LETTERS, 122, 045501 (2019). (DOI: 10.1103/PhysRevLett.122.045501) (abstract)
Phonon Transmission Across Silicon Grain Boundaries by Atomistic Green's Function Method, C Li and ZT Tian, FRONTIERS IN PHYSICS, 7, 3 (2019). (DOI: 10.3389/fphy.2019.00003) (abstract)
Atomic simulation of melting and surface segregation of ternary Fe-Ni- Cr nanoparticles, X Zhang and B Li and HX Liu and GH Zhao and QL Yang and XM Cheng and CH Wong and YM Zhang and CWJ Lim, APPLIED SURFACE SCIENCE, 465, 871-879 (2019). (DOI: 10.1016/j.apsusc.2018.09.257) (abstract)
Effects of Cu contents on defects formation in molecular dynamics simulations of ZnO:Cu films deposition, Y Gao and GJ Li and L Chang and S Liu and SY Liu and Q Wang, APPLIED SURFACE SCIENCE, 465, 67-72 (2019). (DOI: 10.1016/j.apsusc.2018.09.120) (abstract)
Modifier clustering and avoidance principle in borosilicate glasses: A molecular dynamics study, MY Wang and MM Smedskjaer and JC Mauro and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 150, 044502 (2019). (DOI: 10.1063/1.5051746) (abstract)
Shape transformation and manipulation of a vesicle by active particles, C Wang and YK Guo and WD Tian and K Chen, JOURNAL OF CHEMICAL PHYSICS, 150, 044907 (2019). (DOI: 10.1063/1.5078694) (abstract)
One-dimensional vs. two-dimensional proton transport processes at solid-liquid zinc-oxide-water interfaces, M Hellstrom and V Quaranta and J Behler, CHEMICAL SCIENCE, 10, 1232-1243 (2019). (DOI: 10.1039/c8sc03033b) (abstract)
Molecular dynamics simulations of EPON-862/DETDA epoxy networks: structure, topology, elastic constants, and local dynamics, SV Kallivokas and AP Sgouros and DN Theodorou, SOFT MATTER, 15, 721-733 (2019). (DOI: 10.1039/c8sm02071j) (abstract)
Poisson ratio mismatch drives low-strain reinforcement in elastomeric nanocomposites, SM Smith and DS Simmons, SOFT MATTER, 15, 656-670 (2019). (DOI: 10.1039/c8sm02333f) (abstract)
Diffusion of polymer-grafted nanoparticles in a homopolymer matrix, KR Medidhi and V Padmanabhana, JOURNAL OF CHEMICAL PHYSICS, 150, 044905 (2019). (DOI: 10.1063/1.5084146) (abstract)
Pair and many-body interactions between ligated Au nanoparticles, C Liepold and A Smith and BH Lin and JJ De Pablo and SA Rice, JOURNAL OF CHEMICAL PHYSICS, 150, 044904 (2019). (DOI: 10.1063/1.5064545) (abstract)
Evaporation induced self-assembly of different shapes and sizes of nanoparticles: A molecular dynamics study, P Katiyar and JK Singh, JOURNAL OF CHEMICAL PHYSICS, 150, 044708 (2019). (DOI: 10.1063/1.5053974) (abstract)
Elastic constants of ice I-h as described by semi-empirical water models, PAFP Moreira and RGD Veiga and M de Koning, JOURNAL OF CHEMICAL PHYSICS, 150, 044503 (2019). (DOI: 10.1063/1.5082743) (abstract)
Phonon thermal transport in encapsulated copper hybrids, S Tripathi and MM Islam and A Strachan, JOURNAL OF APPLIED PHYSICS, 125, 045106 (2019). (DOI: 10.1063/1.5082191) (abstract)
A coarse-grained model for mechanical behavior of phosphorene sheets, N Liu and M Becton and LY Zhang and H Chen and XW Zeng and R Pidaparti and XQ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 1884-1894 (2019). (DOI: 10.1039/c8cp06918b) (abstract)
Structure and stimuli-responsiveness of all-DNA dendrimers: theory and experiment, C Jochum and N Adzic and E Stiakakis and TL Derrien and D Luo and G Kahl and CN Likos, NANOSCALE, 11, 1604-1617 (2019). (DOI: 10.1039/c8nr05814h) (abstract)
Molecular dynamics simulation of friction and heat properties of Nano- texture GOLD film in space environment, RT Tong and B Han and ZF Quan and G Liu, SURFACE & COATINGS TECHNOLOGY, 358, 775-784 (2019). (DOI: 10.1016/j.surfcoat.2018.11.084) (abstract)
Iodide-ion conduction in methylammonium lead iodide perovskite: some extraordinary aspects, RA De Souza and D Barboni, CHEMICAL COMMUNICATIONS, 55, 1108-1111 (2019). (DOI: 10.1039/c8cc09236b) (abstract)
Thermal stability of Al-Cu-Fe-Cr-Ni high entropy alloy bulk and nanoparticle structure: A molecular dynamics perspective, ZM Zeng and JF Zhao and XF Zhou and JH Li and BD Liang, CHEMICAL PHYSICS, 517, 126-130 (2019). (DOI: 10.1016/j.chemphys.2018.10.009) (abstract)
Critical Analysis of an FeP Empirical Potential Employed to Study the Fracture of Metallic Glasses, YZ He and P Yi and ML Falk, PHYSICAL REVIEW LETTERS, 122, 035501 (2019). (DOI: 10.1103/PhysRevLett.122.035501) (abstract)
Tunable Energy Barrier for Intercalation of a Carbon Nanotube into Graphene Nanosheets: A Molecular Dynamics Study of a Hybrid Self- Assembly, P Rama and AR Bhattacharyya and R Bandyopadhyaya and AS Panwar, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 1974-1986 (2019). (DOI: 10.1021/acs.jpcc.8b10958) (abstract)
Moving Behavior of Nanodroplets on Wedge-Shaped Functional Surfaces, S Wang and C Wang and ZL Peng and SH Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 1798-1805 (2019). (DOI: 10.1021/acs.jpcc.8b09831) (abstract)
In Silico Prediction of Structural Properties of a Racemic Porous Organic Cage Crystal, Y Liu and GH Zhu and WQ You and HJ Tang and CW Jones and RP Lively and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 1720-1729 (2019). (DOI: 10.1021/acs.jpcc.8b08838) (abstract)
Simulation Study of the Capacitance and Charging Mechanisms of Ionic Liquid Mixtures near Carbon Electrodes, A Fang and A Smolyanitsky, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 1610-1618 (2019). (DOI: 10.1021/acs.jpcc.8b10334) (abstract)
Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide on the Structure of the Aqueous Solution-Air Interface, CD Daub and V Hanninen and L Halonen, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 729-737 (2019). (DOI: 10.1021/acs.jpcb.8b10552) (abstract)
Insight into the Performance of Acid Gas in Ionic Liquids by Molecular Simulation, XC Zhang and K Jiang and ZP Liu and XQ Yao and XM Liu and SJ Zeng and K Dong and SJ Zhang, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 58, 1443-1453 (2019). (DOI: 10.1021/acs.iecr.8b04929) (abstract)
Molecular Simulation Study of Montmorillonite in Contact with Water, YT Li and AKN Nair and A Kadoura and YF Yang and SY Sun, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 58, 1396-1403 (2019). (DOI: 10.1021/acs.iecr.8b05125) (abstract)
Shape-Tuned Junction Resistivity and Self-Damping Dynamics in Intense Pulsed Light Sintering of Silver Nanostructure Films, HJ Hwang and R Malhotra, ACS APPLIED MATERIALS & INTERFACES, 11, 3536-3546 (2019). (DOI: 10.1021/acsami.8b17644) (abstract)
Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures, DA Solis and DD Borges and CF Woellner and DS Galvao, ACS APPLIED MATERIALS & INTERFACES, 11, 2670-2676 (2019). (DOI: 10.1021/acsami.8b03481) (abstract)
Thermodynamics of sustaining liquid water within rough icephobic surfaces to achieve ultra-low ice adhesion, TY Zhao and PR Jones and NA Patankar, SCIENTIFIC REPORTS, 9, 258 (2019). (DOI: 10.1038/s41598-018-36268-5) (abstract)
Ab initio thermodynamics of liquid and solid water, BQ Cheng and EA Engel and J Behler and C Dellago and M Ceriotti, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 116, 1110-1115 (2019). (DOI: 10.1073/pnas.1815117116) (abstract)
Machine learning coarse grained models for water, H Chan and MJ Cherukara and B Narayanan and TD Loeffler and C Benmore and SK Gray and SKRS Sankaranarayanan, NATURE COMMUNICATIONS, 10, 379 (2019). (DOI: 10.1038/s41467-018-08222-6) (abstract)
Understanding interaction and dynamics of water molecules in the epoxy via molecular dynamics simulation, LH Tam and D Lau and C Wu, MOLECULAR SIMULATION, 45, 120-128 (2019). (DOI: 10.1080/08927022.2018.1540869) (abstract)
Multiscale analysis of large-strain deformation behaviour of random cross-linked elastomers, S Chaube and S Mishra and S Maiti and B Rai, MOLECULAR SIMULATION, 45, 111-119 (2019). (DOI: 10.1080/08927022.2018.1538559) (abstract)
Heat and charge transport in bulk semiconductors with interstitial defects, VS Proshchenko and PP Dholabhai and TC Sterling and S Neogi, PHYSICAL REVIEW B, 99, 014207 (2019). (DOI: 10.1103/PhysRevB.99.014207) (abstract)
Structural and Linear Elastic Properties of DNA Hydrogels by Coarse- Grained Simulation, ZY Xing and C Ness and D Frenkel and E Eiser, MACROMOLECULES, 52, 504-512 (2019). (DOI: 10.1021/acs.macromol.8b01948) (abstract)
Amphiphilic Bottlebrush Block Copolymers: Analysis of Aqueous Self- Assembly by Small-Angle Neutron Scattering and Surface Tension Measurements, M Alaboalirat and LQ Qi and KJ Arrington and S Qian and JK Keum and H Mei and KC Littrell and BG Sumpter and JMY Carrillo and R Verduzco and JB Matson, MACROMOLECULES, 52, 465-476 (2019). (DOI: 10.1021/acs.macromol.8b02366) (abstract)
A molecular dynamics study on the interface morphology of vapor- deposited amorphous organic thin films, D Yoo and H Song and Y Youn and SH Jeon and Y Cho and S Han, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 1484-1490 (2019). (DOI: 10.1039/c8cp05294h) (abstract)
Nonlinear diffusion, bonding, and mechanics of the interface between austenitic steel and iron, Q Qin and W He and L Xie and JC Deng and XH Zhu and Q Peng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 1464-1470 (2019). (DOI: 10.1039/c8cp07123c) (abstract)
Nanoscale fracture of defective popgraphene monolayers, FC Meng and M Ni and F Chen and J Song and D Wei, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 1242-1253 (2019). (DOI: 10.1039/c8cp06577b) (abstract)
Molecular dynamics simulations on the effect of nanovoid on shock- induced phase transition in uranium nitride, YL Li and J Cai and D Mo, PHYSICS LETTERS A, 383, 458-463 (2019). (DOI: 10.1016/j.physleta.2018.11.017) (abstract)
Development of a fused-sphere SAFT-gamma Mie force field for poly(vinyl alcohol) and poly(ethylene), CC Walker and J Genzer and EE Santiso, JOURNAL OF CHEMICAL PHYSICS, 150, 034901 (2019). (DOI: 10.1063/1.5078742) (abstract)
Water structure at the interface of alcohol monolayers as determined by molecular dynamics simulations and computational vibrational sum- frequency generation spectroscopy, DR Moberg and Q Li and SK Reddy and F Paesani, JOURNAL OF CHEMICAL PHYSICS, 150, 034701 (2019). (DOI: 10.1063/1.5072754) (abstract)
Molecular interaction between asymmetric ligand-capped gold nanocrystals, XP Liu and P Lu and H Zhai, JOURNAL OF CHEMICAL PHYSICS, 150, 034702 (2019). (DOI: 10.1063/1.5065476) (abstract)
Modeling gas transport in polymer-grafted nanoparticle membranes, JW Barnett and SK Kumar, SOFT MATTER, 15, 424-432 (2019). (DOI: 10.1039/c8sm02235f) (abstract)
Precursors of fluidisation in the creep response of a soft glass, R Cabriolu and J Horbach and P Chaudhuri and K Martens, SOFT MATTER, 15, 415-423 (2019). (DOI: 10.1039/c8sm01432a) (abstract)
Simulations of the effect of an oxide on contact area measurements from conductive atomic force microscopy, RM Chen and SB Vishnubhotla and TDB Jacobs and A Martini, NANOSCALE, 11, 1029-1036 (2019). (DOI: 10.1039/c8nr08605b) (abstract)
Molecular dynamics study of release mechanism of stress at Si/Ge interface on a nanoscale, X Chen and J Zhang and ZH Tang, ACTA PHYSICA SINICA, 68, 026801 (2019). (DOI: 10.7498/aps.68.20181530) (abstract)
Understanding contact between platinum nanocontacts at low loads: The effect of reversible plasticity, SB Vishnubhotla and RM Chen and SR Khanal and A Martini and TDB Jacobs, NANOTECHNOLOGY, 30, 035704 (2019). (DOI: 10.1088/1361-6528/aaea2b) (abstract)
Activity-induced mixing and phase transitions of self-propelled swimmers, PS Mahapatra and S Mathew, PHYSICAL REVIEW E, 99, 012609 (2019). (DOI: 10.1103/PhysRevE.99.012609) (abstract)
Influence of Atmospheres on the Initial Thermal Decomposition of 1,3,5-Trinitro-1,3,5-triazinane: Reactive Molecular Dynamics Simulation, K Zhong and J Liu and LY Wang and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 1483-1493 (2019). (DOI: 10.1021/acs.jpcc.8b10360) (abstract)
Solvation Structure and Dynamics of Li+ in Ternary Ionic Liquid-Lithium Salt Electrolytes, QW Huang and TC Lourenco and LT Costa and Y Zhang and EJ Maginn and B Gurkan, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 516-527 (2019). (DOI: 10.1021/acs.jpcb.8b08859) (abstract)
G-Quadruplex and I-Motif Structures within the Telomeric DNA Duplex. A Molecular Dynamics Analysis of Protonation States as Factors Affecting Their Stability, P Wolski and K Nieszporek and T Panczyk, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 468-479 (2019). (DOI: 10.1021/acs.jpcb.8b11547) (abstract)
Charge Asymmetry Effect in Ion Transport through Angstrom-Scale Channels, YZ Yu and JC Fan and A Esfandiar and YB Zhu and HA Wu and FC Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 1462-1469 (2019). (DOI: 10.1021/acs.jpcc.8b09742) (abstract)
Structure and Dynamics of the Liquid-Water/Zinc-Oxide Interface from Machine Learning Potential Simulations, V Quaranta and J Behler and M Hellstrom, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 1293-1304 (2019). (DOI: 10.1021/acs.jpcc.8b10781) (abstract)
Development of a ReaxFF Reactive Force Field for Interstitial Oxygen in Germanium and Its Application to GeO2/Ge Interfaces, N Nayir and ACT van Duin and S Erkoc, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 1208-1218 (2019). (DOI: 10.1021/acs.jpcc.8b08862) (abstract)
Simultaneous Adsorption and Incorporation of Sr2+ at the Barite (001)-Water Interface, JN Bracco and SS Lee and JE Stubbs and PJ Eng and S Jindra and DM Warren and A Kommu and P Fenter and JD Kubicki and AG Stack, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 1194-1207 (2019). (DOI: 10.1021/acs.jpcc.8b08848) (abstract)
Growth and Isolation of Large Area Boron-Doped Nanocrystalline Diamond Sheets: A Route toward Diamond-on-Graphene Heterojunction, R Bogdanowicz and M Ficek and M Sobaszek and A Nosek and L Golunski and J Karczewski and A Jaramillo-Botero and WA Goddard and M Bockrath and T Ossowski, ADVANCED FUNCTIONAL MATERIALS, 29, 1805242 (2019). (DOI: 10.1002/adfm.201805242) (abstract)
The rheology of slurries of athermal cohesive micro-particles immersed in fluid: A computational and experimental comparison, E Murphy and G Lomboy and KJ Wang and S Sundararajan and S Subramaniam, CHEMICAL ENGINEERING SCIENCE, 193, 411-420 (2019). (DOI: 10.1016/j.ces.2018.09.010) (abstract)
3D surface condensation of large atomic shear strain in nanoscale metallic glasses under low uniaxial stress, FZ Chen and DH Xu, JOURNAL OF PHYSICS-CONDENSED MATTER, 31, 025401 (2019). (DOI: 10.1088/1361-648X/aaefbb) (abstract)
Ab initio molecular dynamics simulation of methanol and acetonitrile: The effect of van der Waals interactions, RF Dias and CCA Costa and TM Manhabosco and AB de Oliveira and MJS Matos and JS Soares and RJC Batista, CHEMICAL PHYSICS LETTERS, 714, 172-177 (2019). (DOI: 10.1016/j.cplett.2018.10.085) (abstract)
Atomistic insights into mechanical and thermal properties of stanene with defects, S Das and S Mojumder and T Rakib and MM Islam and M Motalab, PHYSICA B-CONDENSED MATTER, 553, 127-136 (2019). (DOI: 10.1016/j.physb.2018.10.035) (abstract)
Fabrication and stability exploration of hollow fiber mordenite zeolite membranes for isopropanol/water mixture separation, C Chen and YL Cheng and L Peng and C Zhang and ZQ Wu and XH Gu and XY Wang and S Murad, MICROPOROUS AND MESOPOROUS MATERIALS, 274, 347-355 (2019). (DOI: 10.1016/j.micromeso.2018.09.010) (abstract)
Size- and edge-effect cohesive energy and shear strength between graphene, carbon nanotubes and nanofibers: Continuum modeling and molecular dynamics simulations, YF Chen and DQ Ding and CH Zhu and JH Zhao and T Rabczuk, COMPOSITE STRUCTURES, 208, 150-167 (2019). (DOI: 10.1016/j.compstruct.2018.10.021) (abstract)
Liquid structure of Al-Si alloy: A molecular dynamics simulation, XS Huang and XX Dong and LH Liu and PJ Li, JOURNAL OF NON-CRYSTALLINE SOLIDS, 503, 182-185 (2019). (DOI: 10.1016/j.jnoncrysol.2018.09.047) (abstract)
Plasticity in vitreous silica induced by cyclic tension considering rate dependence: Role of the network topology, F Bamer and F Ebrahem and B Markert, JOURNAL OF NON-CRYSTALLINE SOLIDS, 503, 176-181 (2019). (DOI: 10.1016/j.jnoncrysol.2018.09.043) (abstract)
The effect of cryogenic thermal cycling on aging, rejuvenation, and mechanical properties of metallic glasses, NV Priezjev, JOURNAL OF NON- CRYSTALLINE SOLIDS, 503, 131-138 (2019). (DOI: 10.1016/j.jnoncrysol.2018.09.041) (abstract)
Investigation of primary radiation damage near free surfaces in iron nanofoam with a model cylindrical nanovoids structure, A Hosseini and MN Nasrabadi and A Esfandiarpour, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 439, 43-50 (2019). (DOI: 10.1016/j.nimb.2018.11.001) (abstract)
Modelling of ploughing in a single-asperity sliding contact using material point method, T Mishra and GC Ganzenmuller and M de Rooij and M Shisode and J Hazrati and DJ Schipper, WEAR, 418, 180-190 (2019). (DOI: 10.1016/j.wear.2018.11.020) (abstract)
Hydrogen adsorption in pyridine bridged porphyrin-covalent organic framework, S Ghosh and JK Singh, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 44, 1782-1796 (2019). (DOI: 10.1016/j.ijhydene.2018.11.066) (abstract)
Molecular models for Sodium Dodecyl Sulphate in aqueous solution to reduce the micelle time formation in molecular simulation, RE Macias- Jamaica and EO Castrejon-Gonzalez and G Gonzalez-Alatorre and JFJ Alvarado and CO Diaz-Ovalle, JOURNAL OF MOLECULAR LIQUIDS, 274, 90-97 (2019). (DOI: 10.1016/j.molliq.2018.10.121) (abstract)
Molecular dynamics simulation of linear polyethylene blends: Effect of molar mass bimodality on topological characteristics and mechanical behavior, A Moyassari and T Gkourmpis and MS Hedenqvist and UW Gedde, POLYMER, 161, 139-150 (2019). (DOI: 10.1016/j.polymer.2018.12.012) (abstract)
Wavelet imaging of transient energy localization in nonlinear systems at thermal equilibrium: The case study of NaI crystals at high temperature, A Riviere and S Lepri and D Colognesi and F Piazza, PHYSICAL REVIEW B, 99, 024307 (2019). (DOI: 10.1103/PhysRevB.99.024307) (abstract)
Influence of wall heterogeneity on nanoscopically confined polymers, R Pastore and A David and M Casalegno and F Greco and G Raos, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 772-779 (2019). (DOI: 10.1039/c8cp06757k) (abstract)
Supramolecular polymerization: challenges and advantages of various methods in assessing the aggregation mechanism, R Vill and J Gulcher and P Khalatur and P Wintergerst and A Stoll and A Mourran and U Ziener, NANOSCALE, 11, 663-674 (2019). (DOI: 10.1039/c8nr08472f) (abstract)
Force networks and jamming in shear-deformed sphere packings, HA Vinutha and S Sastry, PHYSICAL REVIEW E, 99, 012123 (2019). (DOI: 10.1103/PhysRevE.99.012123) (abstract)
Magnus effect in granular media, S Kumar and M Dhiman and KA Reddy, PHYSICAL REVIEW E, 99, 012902 (2019). (DOI: 10.1103/PhysRevE.99.012902) (abstract)
Non-monotonic effect of additive particle size on the glass transition in polymers, EM Zirdehi and F Varnik, JOURNAL OF CHEMICAL PHYSICS, 150, 024903 (2019). (DOI: 10.1063/1.5063476) (abstract)
Adsorption of water, methanol, and their mixtures in slit graphite pores, P Prslja and E Lomba and P Gomez-Alvarez and T Urbic and EG Noya, JOURNAL OF CHEMICAL PHYSICS, 150, 024705 (2019). (DOI: 10.1063/1.5078603) (abstract)
Vibrations of van der Waals heterostructures: A study by molecular dynamics and continuum mechanics, J Zhang, JOURNAL OF APPLIED PHYSICS, 125, 025113 (2019). (DOI: 10.1063/1.5064421) (abstract)
Molecular dynamics studies on the interface evolution characteristics and deformation mechanisms of Cu/Al multilayers during compression process, FX Yin and YZ Zhao and SY Yu and WW Pang, JOURNAL OF APPLIED PHYSICS, 125, 025112 (2019). (DOI: 10.1063/1.5055901) (abstract)
Crack initiation in an indented metallic glass with embedded nanoparticle, KH Lee and YJ Yang and JC Mauro, JOURNAL OF APPLIED PHYSICS, 125, 025106 (2019). (DOI: 10.1063/1.5052634) (abstract)
A comparative study of topology and local disorder in Y2O3, Y2TiO5, and Y2Ti2O7 crystals, M Dholakia and S Chandra and SM Jaya, JOURNAL OF APPLIED PHYSICS, 125, 025104 (2019). (DOI: 10.1063/1.5059351) (abstract)
Estimating Al2O3-CO2 nanofluid viscosity: a molecular dynamics approach, Z Ahmed and A Bhargav and SS Mallajosyula, EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS, 84, 30902 (2019). (DOI: 10.1051/epjap/2018180200) (abstract)
Effects of Temperature on the Shape and Symmetry of Molecules and Solids, A Carreras and E Bernuz and X Marugan and M Llunell and P Alemany, CHEMISTRY-A EUROPEAN JOURNAL, 25, 673-691 (2019). (DOI: 10.1002/chem.201801682) (abstract)
An interlayer/intralayer coupling mechanism for the thermal characteristics of polycrystalline few-layer graphene, AR Wei and YF Li and WJ Ren and WJ Ye, APPLIED PHYSICS LETTERS, 114, 021902 (2019). (DOI: 10.1063/1.5064709) (abstract)
Chain rotation significantly reduces thermal conductivity of single- chain polymers, H Ma and ZT Tian, JOURNAL OF MATERIALS RESEARCH, 34, 126-133 (2019). (DOI: 10.1557/jmr.2018.362) (abstract)
Atomistic insights into the anisotropic mechanical properties and role of ripples on the thermal expansion of h-BCN monolayers, S Thomas and SU Lee, RSC ADVANCES, 9, 1238-1246 (2019). (DOI: 10.1039/c8ra08076c) (abstract)
Morse parameters for the interaction of metals with graphene and silicene, AY Galashev and KP Katin and MM Maslov, PHYSICS LETTERS A, 383, 252-258 (2019). (DOI: 10.1016/j.physleta.2018.10.025) (abstract)
Molecular dynamics simulations of the thermal conductivity of graphene for application in wearable devices, NW Zhan and B Chen and CZ Li and PK Shen, NANOTECHNOLOGY, 30, 025705 (2019). (DOI: 10.1088/1361-6528/aae98b) (abstract)
In situ atomistic observation of disconnection-mediated grain boundary migration, Q Zhu and G Cao and JW Wang and C Deng and JX Li and Z Zhang and SX Mao, NATURE COMMUNICATIONS, 10, 156 (2019). (DOI: 10.1038/s41467-018-08031-x) (abstract)
Mechano-chemical decomposition of organic friction modifiers with multiple reactive centres induces superlubricity of ta-C, T Kuwahara and PA Romero and S Makowski and V Weihnacht and G Moras and M Moseler, NATURE COMMUNICATIONS, 10, 151 (2019). (DOI: 10.1038/s41467-018-08042-8) (abstract)
Complete steric exclusion of ions and proton transport through confined monolayer water, K Gopinadhan and S Hu and A Esfandiar and M Lozada- Hidalgo and FC Wang and Q Yang and AV Tyurnina and A Keerthi and B Radha and AK Geim, SCIENCE, 363, 145-147 (2019). (DOI: 10.1126/science.aau6771) (abstract)
Molecular Dynamics Simulation of Surfactant Flooding Driven Oil- Detachment in Nano-Silica Channels, XQ Tang and SF Xiao and Q Lei and LF Yuan and BL Peng and LP He and JH Luo and Y Pei, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 277-288 (2019). (DOI: 10.1021/acs.jpcb.8b09777) (abstract)
Controlling the Surface Properties of Binary Polymer Brush-Coated Colloids via Targeted Nanoparticles, M Ozmaian and BA Freitas and RD Coalson, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 258-265 (2019). (DOI: 10.1021/acs.jpcb.8b05520) (abstract)
Thermodynamic Analysis of n-Hexane-Ethanol Binary Mixtures Using the Kirkwood-Buff Theory, PC Petris and SD Anogiannakis and PN Tzounis and DN Theodorou, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 247-257 (2019). (DOI: 10.1021/acs.jpcb.8b10425) (abstract)
Efficient Computation of Entropy and Other Thermodynamic Properties for Two-Dimensional Systems Using Two-Phase Thermodynamic Model, SSP Sivajothi and ST Lin and PK Maiti, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 180-193 (2019). (DOI: 10.1021/acs.jpcb.8b07147) (abstract)
Assembly of Zeolitic Crystals From a Model of Mesogenic Patchy Nanoparticles, A Kumar and M Zare and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 971-978 (2019). (DOI: 10.1021/acs.jpcc.8b11929) (abstract)
Melting of Nanocrystalline Gold, JL Liu and XF Fan and YF Shi and DJ Singh and WT Zheng, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 907-914 (2019). (DOI: 10.1021/acs.jpcc.8b10149) (abstract)
Structure and Interaction of Ionic Liquid Monolayer on Graphite from First-Principles, SZ Zhang and YX Lu and CJ Peng and HL Liu and DE Jiang, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 618-624 (2019). (DOI: 10.1021/acs.jpcc.8b10664) (abstract)
Distinctive Diffusion Regimes of Organic Molecules in Clays: (De)Coupled Motion with Water, E Duque-Redondo and I Lopez-Arbeloa and H Manzano, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 511-516 (2019). (DOI: 10.1021/acs.jpcc.8b09639) (abstract)
Connecting Oxide Nucleation and Growth to Oxygen Diffusion Energetics on Stepped Cu(011) Surfaces: An Experimental and Theoretical Study, MT Curnan and CM Andolina and M Li and Q Zhu and H Chi and WA Saidi and JC Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 452-463 (2019). (DOI: 10.1021/acs.jpcc.8b08944) (abstract)
Atomistic Simulations of Al(100) and Al(111) Surface Oxidation: Chemical and Topological Aspects of the Oxide Structure, ME Trybula and PA Korzhavyi, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 334-346 (2019). (DOI: 10.1021/acs.jpcc.8b06910) (abstract)
Molecular dynamics and experimental studies of nanoindentation on nanoporous silica aerogels, SP Patil and VG Parale and HH Park and B Markert, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 742, 344-352 (2019). (DOI: 10.1016/j.msea.2018.11.019) (abstract)
Surface-Controlled Water Flow in Nanotube Membranes, S Casanova and MK Borg and YMJ Chew and D Mattia, ACS APPLIED MATERIALS & INTERFACES, 11, 1689-1698 (2019). (DOI: 10.1021/acsami.8b18532) (abstract)
Atomistic Insight into Ion Transport and Conductivity in Ga/Al- Substituted Li7La3Zr2O12 Solid Electrolytes, FAG Daza and MR Bonilla and A Llordes and J Carrasco and E Aldimatskaya, ACS APPLIED MATERIALS & INTERFACES, 11, 753-765 (2019). (DOI: 10.1021/acsami.8b17217) (abstract)
Surface diffusion-limited lifetime of silver and copper nanofilaments in resistive switching devices, W Wang and M Wang and E Ambrosi and A Bricalli and M Laudato and Z Sun and XD Chen and D Ielmini, NATURE COMMUNICATIONS, 10, 81 (2019). (DOI: 10.1038/s41467-018-07979-0) (abstract)
A Transferrable Coarse-Grained Force Field for Simulations of Polyethers and Polyether Blends, H Huang and L Wu and HM Xiong and H Sun, MACROMOLECULES, 52, 249-261 (2019). (DOI: 10.1021/acs.macromol.8b01802) (abstract)
Polymer Conformations and Dynamics under Confinement with Two Length Scales, TR Zhang and KI Winey and RA Riggleman, MACROMOLECULES, 52, 217-226 (2019). (DOI: 10.1021/acs.macromol.8b01779) (abstract)
Effects of Cross-Link Density and Distribution on Static and Dynamic Properties of Chemically Cross-Linked Polymers, JX Shen and XS Lin and J Liu and X Li, MACROMOLECULES, 52, 121-134 (2019). (DOI: 10.1021/acs.macromol.8b01389) (abstract)
Unexpected high inelastic phonon transport across solid-solid interface: Modal nonequilibrium molecular dynamics simulations and Landauer analysis, TL Feng and Y Zhong and JJ Shi and XL Ruan, PHYSICAL REVIEW B, 99, 045301 (2019). (DOI: 10.1103/PhysRevB.99.045301) (abstract)
Phonon properties and thermal conductivity from first principles, lattice dynamics, and the Boltzmann transport equation, AJH McGaughey and A Jain and HY Kim and B Fu, JOURNAL OF APPLIED PHYSICS, 125, 011101 (2019). (DOI: 10.1063/1.5064602) (abstract)
Deformation mechanisms of polytetrafluoroethylene at the nano- and microscales, M Brownell and AK Nair, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 490-503 (2019). (DOI: 10.1039/c8cp05111a) (abstract)
Coupling effect of van der Waals, centrifugal, and frictional forces on a GHz rotation-translation nano-convertor, B Song and K Cai and J Shi and YM Xie and QH Qin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 359-368 (2019). (DOI: 10.1039/c8cp06013d) (abstract)
Thermo-orientation in fluids of arbitrarily shaped particles, A Gardin and A Ferrarini, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 104-113 (2019). (DOI: 10.1039/c8cp06106h) (abstract)
The interplay between activity and filament flexibility determines the emergent properties of active nematics, A Joshi and E Putzig and A Baskaran and MF Hagan, SOFT MATTER, 15, 94-101 (2019). (DOI: 10.1039/c8sm02202j) (abstract)
Thermal Conductivity of Two Types of 2D Carbon Allotropes: a Molecular Dynamics Study, SC Li and HR Ren and Y Zhang and XW Xie and K Cai and C Li and N Wei, NANOSCALE RESEARCH LETTERS, 14, 7 (2019). (DOI: 10.1186/s11671-018-2831-8) (abstract)
Transformations of body-centered cubic crystals composed of hard or soft spheres to liquids or face-centered cubic crystals, F Wang and YL Han, JOURNAL OF CHEMICAL PHYSICS, 150, 014504 (2019). (DOI: 10.1063/1.5059358) (abstract)
Systematic study of temperature and density variations in effective potentials for coarse-grained models of molecular liquids, KM Lebold and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 150, 014104 (2019). (DOI: 10.1063/1.5050509) (abstract)
Water hydrogen degrees of freedom and the hydrophobic effect, N Islam and M Flint and SW Rick, JOURNAL OF CHEMICAL PHYSICS, 150, 014502 (2019). (DOI: 10.1063/1.5053239) (abstract)
Thermal conductivity of graphene grain boundaries along arbitrary in- plane directions: A comprehensive molecular dynamics study, A Fox and U Ray and T Li, JOURNAL OF APPLIED PHYSICS, 125, 015101 (2019). (DOI: 10.1063/1.5059561) (abstract)
Short-range ordering in metallic supercooled liquids and glasses, JG Wang and CT Chang and KK Song and L Wang and Y Pan, JOURNAL OF ALLOYS AND COMPOUNDS, 770, 386-394 (2019). (DOI: 10.1016/j.jallcom.2018.08.090) (abstract)
Influence of stiffness gradient on friction between graphene layers, Y Dong and ZQ Duan and Y Tao and G Birahima and Y Zhang and YF Chen, ACTA PHYSICA SINICA, 68, 016801 (2019). (DOI: 10.7498/aps.68.20181905) (abstract)
Force induced removal of an encapsulated semi-flexible polymer from single walled carbon nanotube, S Kumar and SK Pattanayek, CHEMICAL PHYSICS, 516, 22-27 (2019). (DOI: 10.1016/j.chemphys.2018.08.037) (abstract)
Structural Parameter of Orientational Order to Predict the Boson Vibrational Anomaly in Glasses, J Yang and YJ Wang and E Ma and A Zaccone and LH Dai and MQ Jiang, PHYSICAL REVIEW LETTERS, 122, 015501 (2019). (DOI: 10.1103/PhysRevLett.122.015501) (abstract)
Making amorphous ZnO: Theoretical predictions of its structure and stability, D Mora-Fonz and AL Shluger, PHYSICAL REVIEW B, 99, 014202 (2019). (DOI: 10.1103/PhysRevB.99.014202) (abstract)
Atomistics of pre-nucleation layering of liquid metals at the interface with poor nucleants, SD Ma and AJ Brown and R Yan and RL Davidchack and PB Howes and C Nicklin and QJ Zhai and T Jing and HB Dong, COMMUNICATIONS CHEMISTRY, 2, 1 (2019). (DOI: 10.1038/s42004-018-0104-1) (abstract)
Effect of nanostructure on wettability on copper surface: a molecular dynamic study, T Fu and N Wu and C Lu and JB Wang and QL Wang, MOLECULAR SIMULATION, 45, 35-39 (2019). (DOI: 10.1080/08927022.2018.1526378) (abstract)
Anomalously high heat capacity of core-softened liquids, YD Fomin, PHYSICS AND CHEMISTRY OF LIQUIDS, 57, 67-74 (2019). (DOI: 10.1080/00319104.2017.1419473) (abstract)
Acceleration of cryo-EM Flexible Fitting for Large Biomolecular Systems by Efficient Space Partitioning, T Mori and M Kulik and O Miyashita and J Jung and F Tama and Y Sugita, STRUCTURE, 27, 161-+ (2019). (DOI: 10.1016/j.str.2018.09.004) (abstract)
Ripplocations: A universal deformation mechanism in layered solids, MW Barsoum and X Zhao and S Shanazarov and A Romanchuk and S Koumlis and SJ Pagano and L Lamberson and GJ Tucker, PHYSICAL REVIEW MATERIALS, 3, 013602 (2019). (DOI: 10.1103/PhysRevMaterials.3.013602) (abstract)
Chronology of motor-mediated microtubule streaming, A Ravichandran and O Duman and M Hoore and G Saggiorato and GA Vliegenthart and T Auth and G Gompper, ELIFE, 8, e39694 (2019). (DOI: 10.7554/eLife.39694) (abstract)
Study on Lightweight and Strengthening Effect of Carbon Nanotube in Highly Ordered Nanoporous Nickel: A Molecular Dynamics Study, Y Zhou and WG Jiang and DS Li and QH Qin, APPLIED SCIENCES-BASEL, 9, 352 (2019). (DOI: 10.3390/app9020352) (abstract)
A Brief Review on the Recent Experimental Advances in Thermal Rectification at the Nanoscale, HX Liu and HD Wang and X Zhang, APPLIED SCIENCES-BASEL, 9, 344 (2019). (DOI: 10.3390/app9020344) (abstract)
Semi-Empirical Force-Field Model for the Ti1-xAlxN (0 x 1) System, GA Almyras and DG Sangiovanni and K Sarakinos, MATERIALS, 12, 215 (2019). (DOI: 10.3390/ma12020215) (abstract)
On the validity of using the Debye model to quantitatively correlate the shear modulus with vibrational properties in cubic metals, E Rothchild and QJ Li and E Ma, SCRIPTA MATERIALIA, 158, 34-37 (2019). (DOI: 10.1016/j.scriptamat.2018.08.027) (abstract)
The icosahedral short-range order and its local structures in Cu50Zr40Al10 alloy, L Ren and TH Gao and R Ma and Q Xie and XC Hu, MATERIALS RESEARCH EXPRESS, 6, 016510 (2019). (DOI: 10.1088/2053-1591/aae2ca) (abstract)
Ethanol oxidation with high water content: A reactive molecular dynamics simulation study, MY Feng and XZ Jiang and WL Zeng and KH Luo and P Hellier, FUEL, 235, 515-521 (2019). (DOI: 10.1016/j.fuel.2018.08.040) (abstract)
Spatial distribution of reservoir fluids in mature kerogen using molecular simulations, F Perez and D Devegowda, FUEL, 235, 448-459 (2019). (DOI: 10.1016/j.fuel.2018.08.024) (abstract)
An open-source implementation of a quasi harmonic approach to compute the intramolecular entropy of particle systems, E Voyiatzis and MC Bohm, COMPUTER PHYSICS COMMUNICATIONS, 234, 286-293 (2019). (DOI: 10.1016/j.cpc.2018.07.006) (abstract)
Helium bubble evolution and deformation of single crystal -Fe, J Wang and ZQ Ma and CX Liu and Y Huang and HJ Li and YC Liu, JOURNAL OF MATERIALS SCIENCE, 54, 1785-1796 (2019). (DOI: 10.1007/s10853-018-2915-y) (abstract)
Unsupported shock wave induced dynamic fragmentation of matrix in lead with surface grooves, JN Wang and FC Wu and YB Zhu and AM He and P Wang and HA Wu, COMPUTATIONAL MATERIALS SCIENCE, 156, 404-410 (2019). (DOI: 10.1016/j.commatsci.2018.10.018) (abstract)
A topologically correct method of dislocations construction for atomistic modeling, KY Khromov and AA Kovalishin and VA Ryabov and TV Tsvetkov and VE Velikhov, COMPUTATIONAL MATERIALS SCIENCE, 156, 301-309 (2019). (DOI: 10.1016/j.commatsci.2018.09.048) (abstract)
Development of a pair potential for Ta-He system, XB Duan and F Xie and X Guo and ZT Liu and JQ Yang and X Liu and B Shan, COMPUTATIONAL MATERIALS SCIENCE, 156, 268-272 (2019). (DOI: 10.1016/j.commatsci.2018.09.057) (abstract)
An atomistic study of phase transition in cubic diamond Si single crystal subjected to static compression, D Prasad and N Mitra, COMPUTATIONAL MATERIALS SCIENCE, 156, 232-240 (2019). (DOI: 10.1016/j.commatsci.2018.09.037) (abstract)
Improved embedded-atom model potentials of Pb at high pressure: application to investigations of plasticity and phase transition under extreme conditions, K Wang and WJ Zhu and MZ Xiang and Y Xu and GM Li and J Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 015001 (2019). (DOI: 10.1088/1361-651X/aaea55) (abstract)
Thermophysical properties and atomic structure of liquid Si-Ge alloys, Q Wang and J Chang and HP Wang, MATERIALS CHEMISTRY AND PHYSICS, 221, 224-231 (2019). (DOI: 10.1016/j.matchemphys.2018.09.043) (abstract)
Flexible layer-structured Bi2Te3 thermoelectric on a carbon nanotube scaffold, Q Jin and S Jiang and Y Zhao and D Wang and JH Qiu and DM Tang and J Tan and DM Sun and PX Hou and XQ Chen and KP Tai and N Gao and C Liu and HM Cheng and X Jiang, NATURE MATERIALS, 18, 62-+ (2019). (DOI: 10.1038/s41563-018-0217-z) (abstract)
Atomistic modeling of fracture, P Andric and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 013001 (2019). (DOI: 10.1088/1361-651X/aae40c) (abstract)
Determination of surface properties and elastic constants of FCC metals: a comparison among different EAM potentials in thin film and bulk scale, HN Pishkenari and FS Yousefi and A Taghibakhshi, MATERIALS RESEARCH EXPRESS, 6, 015020 (2019). (DOI: 10.1088/2053-1591/aae49b) (abstract)
Molecular dynamics simulation of double-layered graphene-carbon nanotube junctions for thermal rectification, XM Yang and JX Xu and SH Wu and DP Yu and BY Cao, MATERIALS LETTERS, 234, 357-360 (2019). (DOI: 10.1016/j.matlet.2018.09.121) (abstract)
Bending induced interlayer shearing, rippling and kink buckling of multilayered graphene sheets, F Pan and GR Wang and LQ Liu and YL Chen and Z Zhang and XH Shi, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 122, 340-363 (2019). (DOI: 10.1016/j.jmps.2018.09.019) (abstract)
Stress-dependence of generalized stacking fault energies, P Andric and BL Yin and WA Curtin, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 122, 262-279 (2019). (DOI: 10.1016/j.jmps.2018.09.007) (abstract)
Corrosion characteristics of copper in static liquid lithium under high vacuum, XC Meng and C Xu and GZ Zuo and M Huang and K Tritz and D Andruczyk and Z Sun and W Xu and YZ Qian and JJ Huang and X Gao and B Yu and JG Li and JS Hu and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 513, 282-292 (2019). (DOI: 10.1016/j.jnucmat.2018.10.037) (abstract)
Comparison of thermomechanical properties of (U-x,Th1-x)O-2, (U-x,Pu1-x)O-2 and (Pu-x,Th1-x)O-2 systems, MJ Rahman and B Szpunar and JA Szpunar, JOURNAL OF NUCLEAR MATERIALS, 513, 8-15 (2019). (DOI: 10.1016/j.jnucmat.2018.10.038) (abstract)
Nucleation of dislocations and twins in fcc nanocrystals: Dynamics of structural transformations, AV Korchuganov and AN Tyumentsev and KP Zolnikov and IY Litovchenko and DS Kryzhevich and E Gutmanas and SX Li and ZG Wang and SG Psakhie, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 35, 201-206 (2019). (DOI: 10.1016/j.jmst.2018.09.025) (abstract)
A Visual Analytics Framework for the Detection of Anomalous Call Stack Trees in High Performance Computing Applications, C Xie and W Xu and K Mueller, IEEE TRANSACTIONS ON VISUALIZATION AND COMPUTER GRAPHICS, 25, 215-224 (2019). (DOI: 10.1109/TVCG.2018.2865026) (abstract)
Atomistic simulations to study crack tip behaviour in single crystal of bcc niobium and hcp zirconium, D Singh and P Sharma and S Jindal and P Kumar and P Kumar and A Parashar, CURRENT APPLIED PHYSICS, 19, 37-43 (2019). (DOI: 10.1016/j.cap.2018.11.002) (abstract)
Grain boundary induced deformation mechanisms in nanocrystalline Al by molecular dynamics simulation: From interatomic potential perspective, L Zhang and Y Shibuta and XX Huang and C Lu and M Liu, COMPUTATIONAL MATERIALS SCIENCE, 156, 421-433 (2019). (DOI: 10.1016/j.commatsci.2018.10.021) (abstract)
Effect of Ca addition on plastic flow in nanocrystalline magnesium by atomistic simulation, R Mohammadzadeh and M Mohammadzadeh, COMPUTATIONAL MATERIALS SCIENCE, 156, 411-420 (2019). (DOI: 10.1016/j.commatsci.2018.10.014) (abstract)
In-plane compressive behavior of graphene-coated aluminum nano- honeycombs, Y Zhou and WG Jiang and XQ Feng and DS Li and QH Qin and XB Liu, COMPUTATIONAL MATERIALS SCIENCE, 156, 396-403 (2019). (DOI: 10.1016/j.commatsci.2018.10.011) (abstract)
Multiscale modeling of pressure-assisted sintering, S Nosewicz and J Rojek and K Wawrzyk and P Kowalczyk and G Maciejewski and M Mazdziarz, COMPUTATIONAL MATERIALS SCIENCE, 156, 385-395 (2019). (DOI: 10.1016/j.commatsci.2018.10.001) (abstract)
Structural relaxation of porous glasses due to internal stresses and deformation under tensile loading at constant pressure, NV Priezjev and MA Makeev, COMPUTATIONAL MATERIALS SCIENCE, 156, 376-384 (2019). (DOI: 10.1016/j.commatsci.2018.10.009) (abstract)
Effect of atom vacancies on elastic and electronic properties of transversely isotropic boron nitride nanotubes: A comprehensive computational study, V Choyal and VK Choyal and SI Kundalwal, COMPUTATIONAL MATERIALS SCIENCE, 156, 332-345 (2019). (DOI: 10.1016/j.commatsci.2018.10.013) (abstract)
Gap effect on stable rotation of a carbon nanotube nearby diamond needles, YH Li and AQ Wang and J Shi, COMPUTATIONAL MATERIALS SCIENCE, 156, 260-267 (2019). (DOI: 10.1016/j.commatsci.2018.09.046) (abstract)
Tensile deformation of nanocrystalline Al-matrix composites: Effects of the SiC particle and graphene, JM Zhan and WR Jian and XC Tang and YL Han and WH Li and XH Yao and LY Meng, COMPUTATIONAL MATERIALS SCIENCE, 156, 187-194 (2019). (DOI: 10.1016/j.commatsci.2018.09.050) (abstract)
Influence of integration formulations on the performance of the fast inertial relaxation engine (FIRE) method, F Shuang and P Xiao and RH Shi and FJ Ke and YL Bai, COMPUTATIONAL MATERIALS SCIENCE, 156, 135-141 (2019). (DOI: 10.1016/j.commatsci.2018.09.049) (abstract)
Anomalous system-size dependence of properties at the fragile-to-strong transition in a bulk-metallic-glass forming melt, SV Sukhomlinov and MH Muser, COMPUTATIONAL MATERIALS SCIENCE, 156, 129-134 (2019). (DOI: 10.1016/j.commatsci.2018.09.047) (abstract)
Mechanical behaviour of rapidly solidified aluminium with multiple twinned nanograins: A molecular dynamics simulation study, LX Liu and ZY Hou and ZA Tian and Z Wang and FL Wang and XG Zhao and RS Liu, COMPUTATIONAL MATERIALS SCIENCE, 156, 1-6 (2019). (DOI: 10.1016/j.commatsci.2018.09.036) (abstract)
Anisotropic mechanical behavior of gadolinia-doped ceria solid electrolytes under tensile loading, TY Guan and ZQ Yang and Y Sun and WF Guo, CERAMICS INTERNATIONAL, 45, 1293-1301 (2019). (DOI: 10.1016/j.ceramint.2018.10.014) (abstract)
Notch effects on deformation of crystalline and amorphous AlN - A nanoscale study, YB Zhao and XH Peng and C Huang and T Fu and B Yang and N Hu and YF Xi and C Yan, CERAMICS INTERNATIONAL, 45, 907-917 (2019). (DOI: 10.1016/j.ceramint.2018.09.266) (abstract)
Buckling behaviors of metal nanowires encapsulating carbon nanotubes by considering surface/interface effects from a refined beam model, SH Dong and CH Zhu and YF Chen and JH Zhao, CARBON, 141, 348-362 (2019). (DOI: 10.1016/j.carbon.2018.09.059) (abstract)
Influence of Wettability on the Charging Dynamics of Electric Double- Layer Capacitors, HC Yang and Z Bo and XR Shuai and JH Yan and KF Cen, ACTA PHYSICO-CHIMICA SINICA, 35, 200-207 (2019). (DOI: 10.3866/PKU.WHXB201803083) (abstract)
Atomistic insight into the dislocation nucleation at crystalline/crystalline and crystalline/amorphous interfaces without full symmetry, YY Xiao and XF Kong and BN Yao and D Legut and TC Germann and RF Zhang, ACTA MATERIALIA, 162, 255-267 (2019). (DOI: 10.1016/j.actamat.2018.09.068) (abstract)
hcp -> omega phase transition mechanisms in shocked zirconium: A machine learning based atomic simulation study, HX Zong and YF Luo and XD Ding and T Lookman and GJ Ackland, ACTA MATERIALIA, 162, 126-135 (2019). (DOI: 10.1016/j.actamat.2018.09.067) (abstract)
Multi-scale modeling of the complex microstructural evolution in structural phase transformations, K Wang and L Zhang and F Liu, ACTA MATERIALIA, 162, 78-89 (2019). (DOI: 10.1016/j.actamat.2018.09.046) (abstract)
Thermal transport across graphene step junctions, MM Rojo and ZY Li and C Sievers and AC Bornstein and E Yalon and S Deshmukh and S Vaziri and MH Bae and F Xiong and D Donadio and E Pop, 2D MATERIALS, 6, 011005 (2019). (DOI: 10.1088/2053-1583/aae7ea) (abstract)
Equi-biaxial compressive strain in graphene: Gruneisen parameter and buckling ridges, T Jiang and ZY Wang and XL Ruan and Y Zhu, 2D MATERIALS, 6, 015026 (2019). (DOI: 10.1088/2053-1583/aaf20a) (abstract)
CHARMM-GUI Membrane Builder for Complex Biological Membrane Simulations with Glycolipids and Lipoglycans, J Lee and DS Patel and J Stahle and SJ Park and NR Kern and S Kim and J Lee and X Cheng and MA Valvano and O Holst and YA Knirel and YF Qi and S Jo and JB Klauda and G Widmalm and W Im, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 775-786 (2019). (DOI: 10.1021/acs.jctc.8b01066) (abstract)
SPICA Force Field for Lipid Membranes: Domain Formation Induced by Cholesterol, S Seo and W Shinoda, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 762-774 (2019). (DOI: 10.1021/acs.jctc.8b00987) (abstract)
Parallel SPH modeling using dynamic domain decomposition and load balancing displacement of Voronoi subdomains, MS Egorova and SA Dyachkov and AN Parshikov and VV Zhakhovsky, COMPUTER PHYSICS COMMUNICATIONS, 234, 112-125 (2019). (DOI: 10.1016/j.cpc.2018.07.019) (abstract)
Structural deformation and transformation of theta '-Al2Cu precipitate in Al matrix via interfacial diffusion, JQ Wang and S Shin and AY Nobakht and A Shyam, COMPUTATIONAL MATERIALS SCIENCE, 156, 111-120 (2019). (DOI: 10.1016/j.commatsci.2018.09.024) (abstract)
A Bayesian Approach to Predict Solubility Parameters, B Sanchez- Lengeling and LM Roch and JD Perea and S Langner and CJ Brabec and A Aspuru-Guzik, ADVANCED THEORY AND SIMULATIONS, 2, 1800069 (2019). (DOI: 10.1002/adts.201800069) (abstract)
Self-Assembly Behavior of an Oligothiophene-Based Conjugated Liquid Crystal and Its Implication for Ionic Conductivity Characteristics, ZW Liu and BX Dong and M Misra and YY Sun and J Strzalka and SN Patel and FA Escobedo and PF Nealey and CK Ober, ADVANCED FUNCTIONAL MATERIALS, 29, 1805220 (2019). (DOI: 10.1002/adfm.201805220) (abstract)
Detachment Dynamics of Graphene Nanoribbons on Gold, L Gigli and S Kawai and R Guerra and N Manini and R Pawlak and XL Feng and K Mullen and P Ruffieux and R Fasel and E Tosatti and E Meyer and A Vanossi, ACS NANO, 13, 689-697 (2019). (DOI: 10.1021/acsnano.8b07894) (abstract)
Corrosion of Si, C, and SiC in molten salt, JQ Xi and H Jiang and C Liu and D Morgan and I Szlufarska, CORROSION SCIENCE, 146, 1-9 (2019). (DOI: 10.1016/j.corsci.2018.10.027) (abstract)
Crystal structure dependence of the breathing vibration of individual gold nanodisks induced by the ultrafast laser, Y Gan and Z Sun, APPLIED OPTICS, 58, 213-218 (2019). (DOI: 10.1364/AO.58.000213) (abstract)
Molecular dynamics simulation of subsurface damage mechanism during nanoscratching of single crystal silicon, HF Dai and SB Li and GY Chen, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART J-JOURNAL OF ENGINEERING TRIBOLOGY, 233, 61-73 (2019). (DOI: 10.1177/1350650118765351) (abstract)
Hydrogen embrittlement controlled by reaction of dislocation with grain boundary in alpha-iron, L Wan and WT Geng and A Ishii and JP Du and QS Mei and N Ishikawa and H Kimizuka and S Ogata, INTERNATIONAL JOURNAL OF PLASTICITY, 112, 206-219 (2019). (DOI: 10.1016/j.ijplas.2018.08.013) (abstract)
Adsorption Behavior of Organic Corrosion Inhibitors on Metal Surfaces- Some New Insights from Molecular Simulations, S Sharma and XY Ko and Y Kurapati and H Singh and S Nesic, CORROSION, 75, 90-105 (2019). (DOI: 10.5006/2976) (abstract)
Energetic sulfur ion impacts into cometary ice surfaces: a molecular dynamics study, C Anders and HM Urbassek, MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 482, 2374-2388 (2019). (DOI: 10.1093/mnras/sty2770) (abstract)
An investigation on the thermo-mechanical properties of boron-doped g-C3N4, AE Senturk and AS Oktem and AES Konukman, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 125, 53 (2019). (DOI: 10.1007/s00339-018-2355-1) (abstract)
Dependence of wrinkling geometric patterns on the chirality of monolayer graphene under shear deformation, XY Sun and H Liu and SH Ju, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 105, 62-67 (2019). (DOI: 10.1016/j.physe.2018.09.004) (abstract)
Correction of diffusion calculations when using two types of non- rectangular simulation boxes in molecular simulations, T Cao and XF Ji and JP Wu and SJ Zhang and XF Yang, JOURNAL OF MOLECULAR MODELING, 25, 22 (2019). (DOI: 10.1007/s00894-018-3910-6) (abstract)
In-Plane Mechanically Gradated 2D Materials: Exploring Graphene/SiC/Silicene Transition via Full Atomistic Simulation, HM Zhang and SW Cranford, ADVANCED THEORY AND SIMULATIONS, 2, 1800126 (2019). (DOI: 10.1002/adts.201800126) (abstract)
Influence of Chemistry and Misfit Dislocation Structure on Dopant Segregation at Complex Oxide Heterointerfaces, PP Dholabhai and E Martinez and BP Uberuaga, ADVANCED THEORY AND SIMULATIONS, 2, 1800095 (2019). (DOI: 10.1002/adts.201800095) (abstract)
High-Temperature Large-Scale Self-Assembly of Highly Faceted Monocrystalline Au Metasurfaces, Z Fusco and M Rahmani and R Bo and T Tran-Ph and M Lockrey and N Motto and D Neshev and A Tricoli, ADVANCED FUNCTIONAL MATERIALS, 29, 1806387 (2019). (DOI: 10.1002/adfm.201806387) (abstract)
Anionic effects on the structure and dynamics of water in superconcentrated aqueous electrolytes, S Han, RSC ADVANCES, 9, 609-619 (2019). (DOI: 10.1039/c8ra09589b) (abstract)
Seamless interconnections of sp(2)-bonded carbon nanostructures via the crystallization of a bridging amorphous carbon joint, LZ Zhao and Y Cheng and QB Zhang and MS Wang, MATERIALS HORIZONS, 6, 72-80 (2019). (DOI: 10.1039/c8mh01154k) (abstract)
Experimental Investigation and Molecular Dynamics Simulations of Viscosity of CNT-Water Nanofluid at Different Temperatures and Volume Fractions of Nanoparticles, F Jabbari and S Saedodin and A Rajabpour, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 64, 262-272 (2019). (DOI: 10.1021/acs.jced.8b00783) (abstract)
Laser Shock Tuning Dynamic Interlayer Coupling in Graphene-Boron Nitride Moire Superlattices, P Kumar and J Liu and M Motlag and L Tong and YW Hu and XY Huang and A Bandopadhyay and SK Pati and L Ye and J Irudayaraj and GJ Cheng, NANO LETTERS, 19, 283-291 (2019). (DOI: 10.1021/acs.nanolett.8b03895) (abstract)
Strengthening Mechanism of a Single Precipitate in a Metallic Nanocube, MT Kiani and YF Wang and N Bertin and W Cai and XW Gu, NANO LETTERS, 19, 255-260 (2019). (DOI: 10.1021/acs.nanolett.8b03857) (abstract)
Molecular dynamics simulation and finite element analysis on mechanical behavior of oxygen functionalized graphene/polymer nanocomposites, S Yang and H Shin and M Cho, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 33, 307-314 (2019). (DOI: 10.1007/s12206-018-1230-5) (abstract)
Application of the ChIMES Force Field to Nonreactive Molecular Systems: Water at Ambient Conditions, RK Lindsey and LE Fried and N Goldman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 436-447 (2019). (DOI: 10.1021/acs.jctc.8b00831) (abstract)
New Hybrid Method for the Calculation of the Solvation Free Energy of Small Molecules in Aqueous Solutions, WK Wu and J Kieffer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 371-381 (2019). (DOI: 10.1021/acs.jctc.8b00615) (abstract)
Toward Transferable Coarse-Grained Potentials for Poly-Aromatic Hydrocarbons: A Force Matching Approach, M Tripathy and U Agarwal and PBS Kumar, MACROMOLECULAR THEORY AND SIMULATIONS, 28, 1800040 (2019). (DOI: 10.1002/mats.201800040) (abstract)
Deriving a lattice model for neo-Hookean solids from finite element methods, T Zhang, EXTREME MECHANICS LETTERS, 26, 40-45 (2019). (DOI: 10.1016/j.eml.2018.11.007) (abstract)
Elastic Properties of Fullerites and Diamond-Like Phases, LK Rysaeva and JA Baimova and DS Lisovenko and VA Gorodtsov and SV Dmitriev, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 256, 1800049 (2019). (DOI: 10.1002/pssb.201800049) (abstract)
Auxeticity in Metals and Periodic Metallic Porous Structures Induced by Elastic Instabilities, DT Ho and CT Nguyen and SY Kwon and SY Kim, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 256, 1800122 (2019). (DOI: 10.1002/pssb.201800122) (abstract)
Molecular Dynamics Simulations of Noble Gas Fractionation during Diffusion through Silica Nanopores, X Ding and ZY Qiu and K Qu and ZY Li, ACS EARTH AND SPACE CHEMISTRY, 3, 62-69 (2019). (DOI: 10.1021/acsearthspacechem.8b00136) (abstract)
Trace metal assisted polycyclic aromatic hydrocarbons fragmentation, growth and soot nucleation, Q Mao and KH Luo, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 37, 1023-1030 (2019). (DOI: 10.1016/j.proci.2018.06.106) (abstract)
Dislocation Interaction and V-Shaped Growth of the Distorted Structure During Nanoindentation of Cu20Ni20Al20Co20Fe20 (high-entropy alloy)-Coated Copper: A Molecular Dynamics Simulation-Based Study, DK Mishra and M Meraj and SK BadJena and S Pal, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 72, 167-180 (2019). (DOI: 10.1007/s12666-018-1471-0) (abstract)
UNCERTAINTY QUANTIFICATION FOR MOLECULAR DYNAMICS, PN Patrone and A Dienstfrey, REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 31, 31, 115-169 (2019). (abstract)
Study of mechanisms for electric field effects on ethanol oxidation via reactive force field molecular dynamics, XZ Jiang and MY Feng and WL Zeng and KH Luo, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 37, 5525-5535 (2019). (DOI: 10.1016/j.proci.2018.07.053) (abstract)
A reactive molecular dynamics simulation study of methane oxidation assisted by platinum/graphene-based catalysts, MY Feng and XZ Jiang and KH Luo, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 37, 5473-5480 (2019). (DOI: 10.1016/j.proci.2018.05.109) (abstract)
Explicit Ion Effects on the Charge and Conformation of Weak Polyelectrolytes, VS Rathee and H Sidky and BJ Sikora and JK Whitmer, POLYMERS, 11, 183 (2019). (DOI: 10.3390/polym11010183) (abstract)
Effect of Initial Indentation Position on Plastic Deformation Behaviors of Polycrystalline Materials via Molecular Dynamics Simulation, PY Zhao and YB Guo, NANO, 14, 1950001 (2019). (DOI: 10.1142/S1793292019500012) (abstract)
Molecular Dynamics Simulation of a Jet in a Binary System at Supercritical Environment, QF Fu and ZX Fang and YX Zhang and LJ Yang, MOLECULES, 24, 31 (2019). (DOI: 10.3390/molecules24010031) (abstract)
The Analysis of Superelasticity and Microstructural Evolution in NiTi Single Crystals by Molecular Dynamics, HY Lu and CH Chen and NT Tsou, MATERIALS, 12, 57 (2019). (DOI: 10.3390/ma12010057) (abstract)
Micromechanism of Cold Deformation of Two-Phase Polycrystalline Ti-Al Alloy with Void, RC Feng and MM Wang and HY Li and YN Qi and Q Wang and ZY Rui, MATERIALS, 12, 184 (2019). (DOI: 10.3390/ma12010184) (abstract)
Inhomogeneity of Free Volumes in Metallic Glasses under Tension, W Da and PW Wang and YF Wang and MF Li and L Yang, MATERIALS, 12, 98 (2019). (DOI: 10.3390/ma12010098) (abstract)
The initial stage of OH adsorption on Ni(111), F Juarez and D Salmazo and ER Savinova and P Quaino and G Belletti and E Santos and W Schmickler, JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 832, 137-141 (2019). (DOI: 10.1016/j.jelechem.2018.10.047) (abstract)
Mixed phononic and non-phononic transport in hybrid lead halide perovskites: glass-crystal duality, dynamical disorder, and anharmonicity, TS Zhu and E Ertekin, ENERGY & ENVIRONMENTAL SCIENCE, 12, 216-229 (2019). (DOI: 10.1039/c8ee02820f) (abstract)
Alkyl group functionalization-induced phonon thermal conductivity attenuation in graphene nanoribbons, CY Wang and S Lu and XD Yu and HP Li, CHINESE PHYSICS B, 28, 016501 (2019). (DOI: 10.1088/1674-1056/28/1/016501) (abstract)
Molecular-dynamics investigation of the simple droplet critical wetting behavior at a stripe pillar edge defect, XL Liu and CY Hong and Y Ding and XP Liu and JX Yao and SY Dai, CHINESE PHYSICS B, 28, 014703 (2019). (DOI: 10.1088/1674-1056/28/1/014703) (abstract)
Comprehensive evaluation and parametric sensitivity of interatomic potential models for diffusion kinetics of Cr2O3 in molecular dynamics, JQ Wang and D Shin and S Shin, AIP ADVANCES, 9, 015123 (2019). (DOI: 10.1063/1.5078639) (abstract)
ReaxFF molecular dynamics simulations of shock induced reaction initiation in TNT, H Liu and YH He and JL Li and ZX Zhou and ZX Ma and S Liu and X Dong, AIP ADVANCES, 9, 015202 (2019). (DOI: 10.1063/1.5047920) (abstract)
Observable Two-Step Nucleation Mechanism in Solid-State Formation of Tungsten Carbide, LF Fei and XL Gan and SM Ng and H Wan and M Xu and W Lu and YC Zhou and CW Leung and CL Mak and Y Wang, ACS NANO, 13, 681-688 (2019). (DOI: 10.1021/acsnano.8b07864) (abstract)
Membrane Wrapping Efficiency of Elastic Nanoparticles during Endocytosis: Size and Shape Matter, ZQ Shen and HL Ye and X Yi and Y Li, ACS NANO, 13, 215-228 (2019). (DOI: 10.1021/acsnano.8b05340) (abstract)
Model evaluations of surface modification by energetic incident carbon atoms on graphene coated copper electrodes, X Qiu and J Mankowski and JC Dickens and AA Neuber and RP Joshi, PHYSICS OF PLASMAS, 26, 013501 (2019). (DOI: 10.1063/1.5056766) (abstract)
Wave spectra of square-lattice domains in a quasi-two-dimensional binary complex plasma, H Huang and AV Ivlev and V Nosenko and YF Lin and CR Du, PHYSICS OF PLASMAS, 26, 013702 (2019). (DOI: 10.1063/1.5079289) (abstract)
Bayesian emulation and calibration of an individual-based model of microbial communities, OK Oyebamiji and DJ Wilkinson and B Li and PG Jayathilake and P Zuliani and TP Curtis, JOURNAL OF COMPUTATIONAL SCIENCE, 30, 194-208 (2019). (DOI: 10.1016/j.jocs.2018.12.007) (abstract)
Strength anisotropy and tension-compression asymmetry in complex sulfate-bearing crystals, S Hajilar and B Shafei, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 150, 304-313 (2019). (DOI: 10.1016/j.ijmecsci.2018.10.021) (abstract)
Estimation of Thermodynamic and Interfacial Parameters of Metallic Materials by Molecular Dynamics Simulations, Y Shibuta, MATERIALS TRANSACTIONS, 60, 180-188 (2019). (DOI: 10.2320/matertrans.ME201712) (abstract)
Dislocations Help Initiate the alpha-gamma Phase Transformation in Iron-An Atomistic Study, J Meiser and HM Urbassek, METALS, 9, 90 (2019). (DOI: 10.3390/met9010090) (abstract)
Influence of graphene oxide nanosheets on the stability and thermal conductivity of nanofluids Insights from molecular dynamics simulations, MS Izadkhah and H Erfan-Niya and SZ Heris, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 135, 581-595 (2019). (DOI: 10.1007/s10973-018-7100-7) (abstract)
Atomistic Study of Mechanical Behaviors of Carbon Honeycombs, HP Wang and Q Cao and Q Peng and S Liu, NANOMATERIALS, 9, 109 (2019). (DOI: 10.3390/nano9010109) (abstract)
Effects of CuO on constrained sintering of a polycrystalline TiO2 ceramics, CF Lee and CF Wu and JH Jean, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 102, 158-166 (2019). (DOI: 10.1111/jace.15897) (abstract)
Molecular Dynamics Simulation of Carbon Effect on the Thermal Physical Properties of the Molten Iron, HJ Yan and L Liu and JC Zhuang and P Zhou and CQ Zhou, ISIJ INTERNATIONAL, 59, 221-226 (2019). (DOI: 10.2355/isijinternational.ISIJINT-2018-513) (abstract)
Cohesive laws describing the interface behaviour of iron/precipitate interfaces under mixed loading conditions, A Elzas and B Thijsse, MECHANICS OF MATERIALS, 129, 265-278 (2019). (DOI: 10.1016/j.mechmat.2018.10.010) (abstract)
Model of the DGEBA-EDA Epoxy Polymer: Experiments and Simulation Using Classical Molecular Dynamics, A Gavrielides and T Duguet and M Aufray and C Lacaze-Dufaure, INTERNATIONAL JOURNAL OF POLYMER SCIENCE, 2019, 9604714 (2019). (DOI: 10.1155/2019/9604714) (abstract)
Investigation of the effects of nitrogen doping within different sites of Stone-Wales defects on the mechanical properties of graphene by using a molecular dynamics simulation method, AE Senturk and AS Oktem and AES Konukman, JOURNAL OF THE FACULTY OF ENGINEERING AND ARCHITECTURE OF GAZI UNIVERSITY, 34, 69-78 (2019). (DOI: 10.17341/gazimmfd.416462) (abstract)
Thermal conductivity and diffusion behaviour of lauric acid confined in carbon nanotubes as heat storage materials, XY Ma and DD Chen and SY Wu and ZM Yi and DQ Peng, PHASE TRANSITIONS, 92, 334-346 (2019). (DOI: 10.1080/01411594.2019.1581885) (abstract)
Continuously Tunable Pore Size for Gas Separation via a Bilayer Nanoporous Graphene Membrane, S Wang and S Dai and DE Jiang, ACS APPLIED NANO MATERIALS, 2, 379-384 (2019). (DOI: 10.1021/acsanm.8b01967) (abstract)
Mechanical behavior of a hydrated perfluorosulfonic acid membrane at meso and nano scales, C Feng and Y Li and KN Qu and ZM Zhang and PF He, RSC ADVANCES, 9, 9594-9603 (2019). (DOI: 10.1039/c9ra00745h) (abstract)
ENHANCED CONDUCTION AND POOL BOILING HEAT TRANSFER ON SINGLE-LAYER GRAPHENE-COATED SUBSTRATES, R Diaz and ZX Guo, JOURNAL OF ENHANCED HEAT TRANSFER, 26, 127-143 (2019). (DOI: 10.1615/JEnhHeatTransf.2018028488) (abstract)
Temperature dependent structure and dynamics in smectite interlayers: Na-23 MAS NMR spectroscopy of Na-hectorite, R Nanda and GM Bowers and N Loganathan and SD Burton and RJ Kirkpatrick, RSC ADVANCES, 9, 12755-12765 (2019). (DOI: 10.1039/c9ra01056d) (abstract)
ART_data_analyzer: Automating parallelized computations to study the evolution of materials, L Tian and L Li and J Ding and N Mousseau, SOFTWAREX, 9, 238-243 (2019). (DOI: 10.1016/j.softx.2019.03.002) (abstract)
Game-Engine-Assisted Research platform for Scientific computing (GEARS) in Virtual Reality, BK Horton and RK Kalia and E Moen and A Nakano and K Nomura and M Qian and P Vashishta and A Hafreager, SOFTWAREX, 9, 112-116 (2019). (DOI: 10.1016/j.softx.2019.01.009) (abstract)
GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids, Y Nejahi and MS Barhaghi and J Mick and B Jackman and K Rushaidat and YZ Li and L Schwiebert and J Potoff, SOFTWAREX, 9, 20-27 (2019). (DOI: 10.1016/j.softx.2018.11.005) (abstract)
Adsorption of ethanol molecules on the Al (111) surface: a molecular dynamic study, PG Liu and JP Liu and MJ Wang, ROYAL SOCIETY OPEN SCIENCE, 6, 181189 (2019). (DOI: 10.1098/rsos.181189) (abstract)
Plastic Strain of Nickel 001 Single Crystals: Simulation and Experiment, EA Alfyorova and EV Fomin, TECHNICAL PHYSICS, 64, 92-99 (2019). (DOI: 10.1134/S1063784219010031) (abstract)
Thermodynamic, structural and dynamic properties of ionic liquids C(4)mimCF3COO, C(4)mimBr in the condensed phase, using molecular simulations, J Sanchez-Badillo and M Gallo and RA Guirado-Lopez and J Lopez-Lemus, RSC ADVANCES, 9, 13677-13695 (2019). (DOI: 10.1039/c9ra02058f) (abstract)
Effect of the Cooling Rate on the Ni80Cu20 Alloy by Using Molecular Dynamics Simulations, CS Schimidt and JCG Tedesco and LVPD Lima and IN Bastos and P Gargarella and LCR Aliaga, MATERIA-RIO DE JANEIRO, 24, e-12276 (2019). (DOI: 10.1590/S1517-707620190001.0614) (abstract)
Molecular Dynamics Study on Adhesion of Various Ni/Al Interface for Ni- Plated Aluminum Alloys, K Yashiro and K Nimura and K Naito, JOURNAL OF THE JAPAN INSTITUTE OF METALS AND MATERIALS, 83, 198-206 (2019). (DOI: 10.2320/jinstmet.J2019005) (abstract)
Adhesion of Partially and Fully Collapsed Nanotubes, M Li and H Li and FW Li and Z Kang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 86, 011013 (2019). (DOI: 10.1115/1.4041826) (abstract)
MODELING OF EVAPORATION FROM NANOPOROUS MEMBRANES USING MOLECULAR DYNAMICS SIMULATION, Y Akkus, ISI BILIMI VE TEKNIGI DERGISI-JOURNAL OF THERMAL SCIENCE AND TECHNOLOGY, 39, 91-99 (2019). (abstract)
Study on the Initial Decomposition Mechanism of Energetic Co-Crystal 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-Hexaazaiso-Wurtzitane (CL-20)/1,3,5,7-Tetranitro-1,3,5,7-Tetrazacy-Clooctane (HMX) under a Steady Shock Wave, H Liu and Y Li and ZX Ma and ZX Zhou and JL Li and YH He, ACTA PHYSICO-CHIMICA SINICA, 35, 858-867 (2019). (DOI: 10.3866/PKU.WHXB201812011) (abstract)
Toward Improved Thermal Conductance of Graphene-Polyethylene Composites via Surface Defect Engineering: a Molecular Dynamics Study, YH Xiong and H Wu and JS Gao and W Chen and JC Zhang and YN Yue, ACTA PHYSICO- CHIMICA SINICA, 35, 1150-1156 (2019). (DOI: 10.3866/PKU.WHXB201901002) (abstract)
THERMAL DIFFUSION AND FLOW PROPERTY OF CO2/CH4 IN ORGANIC NANOPORES WITH FRACTAL ROUGH SURFACE, J He and Y Ju and P Hou, THERMAL SCIENCE, 23, 1577-1583 (2019). (DOI: 10.2298/TSCI180912226H) (abstract)
VERIFICATION OF RABINOWICZ' CRITERION BY DIRECT MOLECULAR DYNAMICS MODELING, AI Dmitriev and AY Nikonov and W Osterle and BC Jim, FACTA UNIVERSITATIS-SERIES MECHANICAL ENGINEERING, 17, 207-215 (2019). (DOI: 10.22190/FUME190404026D) (abstract)
The Analysis of Thermal-Induced Phase Transformation and Microstructural Evolution in Ni-Ti Based Shape Memory Alloys By Molecular Dynamics, HY Chen and NT Tsou, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 120, 319-332 (2019). (DOI: 10.32604/cmes.2019.06447) (abstract)
Thickness Effect of Nanocrystalline Layer on the Deformation Mechanism of Amorphous/Crystalline Multilayered Structure, WJ Lee and YC Lo and AC Yang and KP Chen and NY Chen, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 120, 293-304 (2019). (DOI: 10.32604/cmes.2019.06620) (abstract)
CARBON ISOTOPES IN WOOD COMBUSTION/PYROLYSIS PRODUCTS: EXPERIMENTAL AND MOLECULAR SIMULATION APPROACHES, H Hercman and M Szczerba and P Zawidzki and A Trojan, GEOCHRONOMETRIA, 46, 111-124 (2019). (DOI: 10.1515/geochr-2015-0110) (abstract)
Confined Ionic Liquid in an Ionic Porous Aromatic Framework for Gas Separation, ZQ Tian and S Dai and DE Jiang, ACS APPLIED POLYMER MATERIALS, 1, 95-102 (2019). (DOI: 10.1021/acsapm.8b00089) (abstract)
DETERMINING DIFFUSION COEFFICIENTS OF OXYGEN IN SUPERCRITICAL WATER WITH MOLECULAR DYNAMICS, X Zhao and YG Liu and J Zou and QX Wang and H Liu and H Zhang and H Jin, THERMAL SCIENCE, 23, S781-S787 (2019). (DOI: 10.2298/TSCI180623093Z) (abstract)
Investigating various many-body force fields for their ability to predict reduction in elastic modulus due to vacancies using molecular dynamics simulations, SM Handrigan and LS Morrissey and S Nakhla, MOLECULAR SIMULATION, 45, 1341-1352 (2019). (DOI: 10.1080/08927022.2019.1634267) (abstract)
HYDRODYNAMIC SLIP LENGTH OF WATER IN CARBON-BASED NANOCONFINEMENTS: A MOLECULAR DYNAMICS INVESTIGATION, AT Celebi and J Ghorbanian and A Beskok, ISI BILIMI VE TEKNIGI DERGISI-JOURNAL OF THERMAL SCIENCE AND TECHNOLOGY, 39, 137-149 (2019). (abstract)
Impact of elastic heterogeneity on the propagation of vibrations at finite temperatures in glasses, H Mizuno and S Mossa, CONDENSED MATTER PHYSICS, 22, 43604 (2019). (DOI: 10.5488/CMP.22.43604) (abstract)
Multiscale modeling of material failure: Theory and computational methods, PR Budarapu and XY Zhuang and T Rabczuk and SPA Bordas, ADVANCES IN CRYSTALS AND ELASTIC METAMATERIALS, PT 2, 52, 1-103 (2019). (DOI: 10.1016/bs.aams.2019.04.002) (abstract)
A molecular dynamics based study to estimate the point defects formation energies in graphene containing STW defects, V Singla and A Verma and A Parashar, MATERIALS RESEARCH EXPRESS, 6, 015606 (2019). (DOI: 10.1088/2053-1591/aae637) (abstract)
Modeling Thermoelectric Performance in Nanoporous Nanocrystalline Silicon, LRD Oliveira and V Vargiamidis and N Neophytou, IEEE TRANSACTIONS ON NANOTECHNOLOGY, 18, 896-903 (2019). (DOI: 10.1109/TNANO.2019.2935876) (abstract)
Radial dependence of thermal transport in silicon nanowires, M Verdier and Y Han and D Lacroix and PO Chapuis and K Termentzidis, JOURNAL OF PHYSICS-MATERIALS, 2, 015002 (2019). (DOI: 10.1088/2515-7639/aaead5) (abstract)
Thermal Conductivity of Silicene Nanoribbons: An Equilibrium Molecular Dynamics Study, N Jahan and IA Navid and S Subrina, 2018 4TH IEEE INTERNATIONAL WIE CONFERENCE ON ELECTRICAL AND COMPUTER ENGINEERING (IEEE WIECON-ECE 2018), 121-124 (2018). (abstract)
Topology-Aware Space-Shared Co-Analysis of Large-Scale Molecular Dynamics Simulations, P Malakar and T Munson and C Knight and V Vishwanath and ME Papka, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE, AND ANALYSIS (SC'18) (2018). (abstract)
Energy Efficiency Modeling of Parallel Applications, M Endrei and C Jin and MN Dinh and D Abramson and H Poxon and L DeRose and BR de Supinski, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE, AND ANALYSIS (SC'18) (2018). (abstract)
Redesigning LAMMPS for Peta-Scale and Hundred-Billion-Atom Simulation on Sunway TaihuLight, XH Duan and P Gao and TJ Zhang and M Zhang and WG Liu and WS Zhang and W Xue and HH Fu and L Gan and DX Chen and XX Meng and GW Yang, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE, AND ANALYSIS (SC'18) (2018). (abstract)
Trapdoor model test and DEM simulation associated with arching, M Otsubo and R Kuwano and U Ali and H Ebizuka, PHYSICAL MODELLING IN GEOTECHNICS, VOL 1, 233-238 (2018). (abstract)
Understanding scale-dependent soft-error behavior of scientific applications, G Kestor and IB Peng and R Gioiosa and S Krishnamoorthy, 2018 18TH IEEE/ACM INTERNATIONAL SYMPOSIUM ON CLUSTER, CLOUD AND GRID COMPUTING (CCGRID), 482-491 (2018). (DOI: 10.1109/CCGRID.2018.00075) (abstract)
Exposing Hidden Performance Opportunities in High Performance GPU Applications, B Welton and BP Miller, 2018 18TH IEEE/ACM INTERNATIONAL SYMPOSIUM ON CLUSTER, CLOUD AND GRID COMPUTING (CCGRID), 301-310 (2018). (DOI: 10.1109/CCGRID.2018.00045) (abstract)
Evaluation of Intel Memory Drive Technology Performance for Scientific Applications, V Mironov and A Kudryavtsev and Y Alexeev and A Moskovsky and I Kulikov and I Chernykh, PROCEEDINGS OF WORKSHOP ON MEMORY CENTRIC HIGH PERFORMANCE COMPUTING (MCHPC'18), 14-21 (2018). (DOI: 10.1145/3286475.3286479) (abstract)
NUMERICAL STUDY OF SURFACTANTS' EFFECT IN SURFACE AGGLOMERATION DURING 3D NANO-INKJET PRINTING BY MANY-BODY DISSIPATIVE PARTICLE DYNAMICS, S Aphinyan and YME Ang and KR Geethalakshmi and JJ Yeo and RM Lin and TY Ng, PROCEEDINGS OF THE 3RD INTERNATIONAL CONFERENCE ON PROGRESS IN ADDITIVE MANUFACTURING, 334-340 (2018). (DOI: 10.25341/D4G01H) (abstract)
Effect of temperature and strain-rate on mechanical properties of defected graphene sheet: A molecular dynamics study, A Juneja and G Rajasekaran, 2ND INTERNATIONAL CONFERENCE ON ADVANCES IN MECHANICAL ENGINEERING (ICAME 2018), 402, 012020 (2018). (DOI: 10.1088/1757-899X/402/1/012020) (abstract)
Threshold displacement energy in Ni, Al and B2 NiAl, NTH Trung and HSM Phuong and MD Starostenkov and VV Romanenko and VA Popov, OPEN SCHOOL- CONFERENCE OF NIS COUNTRIES ULTRAFINE GRAINED AND NANOSTRUCTURED MATERIALS, 447, 012004 (2018). (DOI: 10.1088/1757-899X/447/1/012004) (abstract)
Molecular dynamics simulation of the effect of cyclic stresses on nanocrystals with nonequilibrium grain boundaries: the role of the grain size, AA Nazarov, OPEN SCHOOL-CONFERENCE OF NIS COUNTRIES ULTRAFINE GRAINED AND NANOSTRUCTURED MATERIALS, 447, 012003 (2018). (DOI: 10.1088/1757-899X/447/1/012003) (abstract)
New carbon membrane for water desalination via reverse osmosis, RI Babicheva and SV Dmitriev and AA Kistanov and M Dahanayaka and AWK Law and K Zhou, OPEN SCHOOL-CONFERENCE OF NIS COUNTRIES ULTRAFINE GRAINED AND NANOSTRUCTURED MATERIALS, 447, 012053 (2018). (DOI: 10.1088/1757-899X/447/1/012053) (abstract)
An Experimental and Modeling Study of Al-based Nanocomposites Fabricated by Ultrasonic Cavitation and Solidification Processing, L Nastac and Y Xuan, 9TH INTERNATIONAL SYMPOSIUM ON ELECTROMAGNETIC PROCESSING OF MATERIALS (EPM2018), 424, 012038 (2018). (DOI: 10.1088/1757-899X/424/1/012038) (abstract)
Impact of Vacancies on Thermal Transport of Defected Zigzag Stanene Nanoribbon: A Molecular Dynamics Simulation Study, A Tabassum and S Mahmood and SS Ahbab and AI Khan and S Subrina, PROCEEDINGS OF TENCON 2018 - 2018 IEEE REGION 10 CONFERENCE, 0282-0286 (2018). (abstract)
Role of electron and hole trapping in the degradation and breakdown of SiO2 and HfO2 films, DZ Gao and J Strand and AM El-Sayed and AL Shluger and A Padovani and L Larcher, 2018 IEEE INTERNATIONAL RELIABILITY PHYSICS SYMPOSIUM (IRPS) (2018). (abstract)
Investigation of Grain Formation Mechanism in CuAl Shape Memory Alloy By Molecular Dynamic Simulation, S Ozgen and O Orhan and CA Canbay and GF Brazolin and RAG Silva, TURKISH PHYSICAL SOCIETY 34TH INTERNATIONAL PHYSICS CONGRESS (TPS34), 2042, 020039 (2018). (DOI: 10.1063/1.5078911) (abstract)
Influence of Irradiation on Mobility of Edge Dislocations in Fe-10Cr Alloy, KP Zolnikov and AV Korchuganov and DS Kryzhevich and AY Nikonov, PROCEEDINGS OF THE ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES, 2051, 020335 (2018). (DOI: 10.1063/1.5083578) (abstract)
Deformation Features of Magnesium 1(1)over-bar01- and 0001-Nanocrystals, AM Vlasova, PROCEEDINGS OF THE ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES, 2051, 020320 (2018). (DOI: 10.1063/1.5083563) (abstract)
Deformation Features of Magnesium 1(1)over-bar01- and 0001-Nanocrystal with Hydrogen and Vacancies, AM Vlasova, PROCEEDINGS OF THE ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES, 2051, 020321 (2018). (DOI: 10.1063/1.5083564) (abstract)
Biomolecule and Anion Adsorption by Brucite-Like Fe(II) Hydroxide Nanosheet: Potential of Mean Force Analysis, AA Tsukanov and SG Psakhie, PROCEEDINGS OF THE ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES, 2051, 020309 (2018). (DOI: 10.1063/1.5083552) (abstract)
Molecular Dynamics Study of the Behavior of Single- and Polycrystals of
BCC Fe under Shear Loading Conditions
Numerical Study of Plastic Ploughing of Nanosized Polycrystalline
Titanium under Scratching
Investigation of Acoustic Emission Produced by Individual Structural
Defects in FCC Lattice
Peculiarities of Plastic Deformation Nucleation in Nanocrystalline Vanadium under Shear Loading, D Kryzhevich and K Zolnikov and A Korchuganov, PROCEEDINGS OF THE ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES, 2051, 020156 (2018). (DOI: 10.1063/1.5083399) (abstract)
Influence of Free Surface Orientation on Plasticity Nucleation in BCC Metals, AV Korchuganov and KP Zolnikov and DS Kryzhevich, PROCEEDINGS OF THE ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES, 2051, 020133 (2018). (DOI: 10.1063/1.5083376) (abstract)
Formation of Defect Structure at the Atomic Level under Mechanical Loading of CoCrFeMnNi High-Entropy Alloys, AV Korchuganov, PROCEEDINGS OF THE ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES, 2051, 020132 (2018). (DOI: 10.1063/1.5083375) (abstract)
Molecular-Dynamic Study the Influence of Size Parameter and Temperature of the System on Adhesive Wear Mechanisms, AI Dmitriev and AY Nikonov, PROCEEDINGS OF THE ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES, 2051, 020063 (2018). (DOI: 10.1063/1.5083306) (abstract)
First-Principles Calculations of Mechanical Characteristics of Metal Nitrides in Ti-Al-Ta-N System, AI Dmitriev and AY Nikonov and SV Eremeev, PROCEEDINGS OF THE ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES, 2051, 020064 (2018). (DOI: 10.1063/1.5083307) (abstract)
Thermal Conductance of beta-Ga2O3/Metal Interfaces, H Aller and XX Yu and AJ Gellman and JA Malen and AJH McGaughey, PROCEEDINGS OF THE 17TH IEEE INTERSOCIETY CONFERENCE ON THERMAL AND THERMOMECHANICAL PHENOMENA IN ELECTRONIC SYSTEMS (ITHERM 2018), 567-571 (2018). (abstract)
Interfacial Liquid Structuring at SiC-Water Interfaces and its Effects on Heat Transfer, CU Gonzalez-Valle and B Ramos-Alvarado, PROCEEDINGS OF THE 17TH IEEE INTERSOCIETY CONFERENCE ON THERMAL AND THERMOMECHANICAL PHENOMENA IN ELECTRONIC SYSTEMS (ITHERM 2018), 86-91 (2018). (abstract)
Dissipative spinodal decomposition in systems with nonreciprocal effective interactions, NP Kryuchkov and LA Mistryukova and IN Aliev and SO Yurchenko, INTERNATIONAL CONFERENCE PHYSICA.SPB/2018, 1135, 012093 (2018). (DOI: 10.1088/1742-6596/1135/1/012093) (abstract)
Liquid Structures Characterized by a Combination of the Persistent Homology Analysis and Molecular Dynamics Simulation, K Sasaki and R Okajima and T Yamashita, INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2018 (ICCMSE-2018), 2040, 020015 (2018). (DOI: 10.1063/1.5079057) (abstract)
Multiscale Study of Crystal and Electronic Structure of Al Defects in Concrete, AI Abrikosov and G Kovacevic and V Veryazov, INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2018 (ICCMSE-2018), 2040, 020007 (2018). (DOI: 10.1063/1.5079049) (abstract)
Transversely Isotropic Elastic Properties of Vacancy Defected Boron Nitride Nanotubes Using Molecular Dynamics Simulations, V Choyal and VK Choyal and SI Kundalwal, 2018 IEEE 13TH NANOTECHNOLOGY MATERIALS AND DEVICES CONFERENCE (NMDC), 130-133 (2018). (abstract)
Transport simulations in hierarchically disordered nanostructures for thermoelectric material design, LD Oliveira and V Vargiamidis and N Neophytou, 2018 IEEE 13TH NANOTECHNOLOGY MATERIALS AND DEVICES CONFERENCE (NMDC), 92-95 (2018). (abstract)
The Role of Defects in the Formation of Hierarchical AlOOH-Based Nanomaterials for Biomedical Applications, AA Tsukanov and SG Psakhie, MECHANICS, RESOURCE AND DIAGNOSTICS OF MATERIALS AND STRUCTURES (MRDMS-2018), 2053, 040099 (2018). (DOI: 10.1063/1.5084537) (abstract)
Atomic Mechanisms of Plasticity Nucleation in Nanocrystalline Vanadium, DS Kryzhevich and KP Zolnikov and AV Korchuganov, MECHANICS, RESOURCE AND DIAGNOSTICS OF MATERIALS AND STRUCTURES (MRDMS-2018), 2053, 040049 (2018). (DOI: 10.1063/1.5084487) (abstract)
Molecular Dynamics Research of Mechanical, Diffusion and Thermal Properties of CoCrFeMnNi High-Entropy Alloys, AV Korchuganov and IS Lutsenko, MECHANICS, RESOURCE AND DIAGNOSTICS OF MATERIALS AND STRUCTURES (MRDMS-2018), 2053, 040046 (2018). (DOI: 10.1063/1.5084484) (abstract)
Numerical Simulation of Sand Flow Using Molecular Dynamics Approach, ZY Zhao and J Zhang and ZS Guo, PROCEEDINGS OF GEOSHANGHAI 2018 INTERNATIONAL CONFERENCE: FUNDAMENTALS OF SOIL BEHAVIOURS, 660-670 (2018). (DOI: 10.1007/978-981-13-0125-4_74) (abstract)
Incorporating the Effect of Pore Pressure in Undrained DEM Simulations, J Keishing and KJ Hanley, PROCEEDINGS OF GEOSHANGHAI 2018 INTERNATIONAL CONFERENCE: FUNDAMENTALS OF SOIL BEHAVIOURS, 472-479 (2018). (DOI: 10.1007/978-981-13-0125-4_52) (abstract)
Benchmarking Machine Learning Methods for Performance Modeling of Scientific Applications, P Malakar and P Balaprakash and V Vishwanath and V Morozov and K Kumaran, PROCEEDINGS OF 2018 IEEE/ACM PERFORMANCE MODELING, BENCHMARKING AND SIMULATION OF HIGH PERFORMANCE COMPUTER SYSTEMS (PMBS 2018), 33-44 (2018). (DOI: 10.1109/PMBS.2018.00007) (abstract)
Exploring and Quantifying How Communication Behaviors in Proxies Relate to Real Applications, O Aaziz and J Cook and J Cook and C Vaughan, PROCEEDINGS OF 2018 IEEE/ACM PERFORMANCE MODELING, BENCHMARKING AND SIMULATION OF HIGH PERFORMANCE COMPUTER SYSTEMS (PMBS 2018), 12-22 (2018). (DOI: 10.1109/PMBS.2018.00005) (abstract)
Predicting the Effective Mechanical Properties of Graphene Nanoplatelet-Carbon Fiber-Epoxy Hybrid Composites Using ReaxFF: A Multiscale Modeling, H Al Mahmud and MS Radue and S Chinkanjanarot and WA Pisani and S Gowtham and GM Odegard, EARTH AND SPACE 2018: ENGINEERING FOR EXTREME ENVIRONMENTS, 556-569 (2018). (abstract)
Multiscale Modeling of PEEK Using Reactive Molecular Dynamics and Micromechanics, WA Pisani and M Radue and S Chinkanjanarot and BA Bednarcyk and EJ Pineda and JA King and GM Odegard, EARTH AND SPACE 2018: ENGINEERING FOR EXTREME ENVIRONMENTS, 544-555 (2018). (abstract)
Theoretical Study of Ag Interactions in Amorphous Silica RRAM Devices, K Patel and J Cottom and M Bosman and AJ Kenyon and AL Shluger, 2018 25TH IEEE INTERNATIONAL SYMPOSIUM ON THE PHYSICAL AND FAILURE ANALYSIS OF INTEGRATED CIRCUITS (IPFA) (2018). (abstract)
Thermal Transport in Armchair Graphene Nanoribbon Using Equilibrium Molecular Dynamics Simulation, SS Ahbab and S Mahmood and A Tabassum and S Subrina, 2018 10TH INTERNATIONAL CONFERENCE ON ELECTRICAL AND COMPUTER ENGINEERING (ICECE), 425-428 (2018). (abstract)
Evaluating the Impact of Proposed OpenMP 5.0 Features on Performance, Portability and Productivity, SJ Pennycook and JD Sewall and JR Hammond, PROCEEDINGS OF 2018 IEEE/ACM INTERNATIONAL WORKSHOP ON PERFORMANCE, PORTABILITY AND PRODUCTIVITY IN HPC (P3HPC 2018), 37-46 (2018). (DOI: 10.1109/P3HPC.2018.00007) (abstract)
CUDAAdvisor: LLVM-Based Runtime Profiling for Modern GPUs, D Shen and SL Song and A Li and X Liu, PROCEEDINGS OF THE 2018 INTERNATIONAL SYMPOSIUM ON CODE GENERATION AND OPTIMIZATION (CGO'18), 214-227 (2018). (DOI: 10.1145/3168831) (abstract)
MOLECULAR DYNAMICS SIMULATIONS ON THE TENSILE DEFORMATION AND FAILURE OF A POLYETHYLENE/COPPER INTERFACE, LJ Liao and CY Meng and CG Huang, PROCEEDINGS OF THE ASME INTERNATIONAL DESIGN ENGINEERING TECHNICAL CONFERENCES AND COMPUTERS AND INFORMATION IN ENGINEERING CONFERENCE, 2018, VOL 4, V004T08A017 (2018). (abstract)
Process-in-Process: Techniques for Practical Address-Space Sharing, A Hori and M Si and B Gerofi and M Takagi and J Dayal and P Balaji and Y Ishikawa, HPDC '18: PROCEEDINGS OF THE 27TH INTERNATIONAL SYMPOSIUM ON HIGH-PERFORMANCE PARALLEL AND DISTRIBUTED COMPUTING, 131-143 (2018). (DOI: 10.1145/3208040.3208045) (abstract)
PicoDriver: Fast-path Device Drivers for Multi-kernel Operating Systems, B Gerofi and A Santogidis and D Martinet and Y Ishikawa, HPDC '18: PROCEEDINGS OF THE 27TH INTERNATIONAL SYMPOSIUM ON HIGH-PERFORMANCE PARALLEL AND DISTRIBUTED COMPUTING, 2-13 (2018). (DOI: 10.1145/3208040.3208060) (abstract)
Atomistic modeling of early hydration of C3S, KMS Uddin and B Middendorf, COMPUTATIONAL MODELLING OF CONCRETE STRUCTURES. EURO-C 2018, 103-107 (2018). (abstract)
Towards a mesoscale model of geopolymers: Interaction potential from the molecular scale, F Lolli and E Masoero, COMPUTATIONAL MODELLING OF CONCRETE STRUCTURES. EURO-C 2018, 87-91 (2018). (abstract)
What Does the T-g of Thin Polymer Films Really Tell Us?, WG Zhang and JF Douglas and FW Starr, 9TH INTERNATIONAL CONFERENCE ON TIMES OF POLYMERS AND COMPOSITES: FROM AEROSPACE TO NANOTECHNOLOGY, 1981, 020083 (2018). (DOI: 10.1063/1.5045945) (abstract)
Topological Rigidification of Flexible Polymers in Solution, JF Douglas and F Vargas-Lara, 9TH INTERNATIONAL CONFERENCE ON TIMES OF POLYMERS AND COMPOSITES: FROM AEROSPACE TO NANOTECHNOLOGY, 1981, 020005 (2018). (DOI: 10.1063/1.5045867) (abstract)
Asymmetric Band Gaps in Amorphous Photonic Materials, MC Sarihan and A Govdeli and MS Aras and C Yanik and CW Wong and S Kocaman, 2018 IEEE PHOTONICS CONFERENCE (IPC) (2018). (abstract)
Physics-based modeling of volatile resistive switching memory (RRAM) for crosspoint selector and neuromorphic computing, W Wang and A Bricalli and M Laudato and E Ambrosi and E Covi and D Ielmini, 2018 IEEE INTERNATIONAL ELECTRON DEVICES MEETING (IEDM) (2018). (abstract)
Evidence of Magnetostrictive Effects on STT-MRAM Performance by Atomistic and Spin Modeling, K Sankaran and J Swerts and R Carpenter and S Couet and K Garello and RFL Evans and S Rao and W Kim and S Kundu and D Crotti and GS Kar and G Pourtois, 2018 IEEE INTERNATIONAL ELECTRON DEVICES MEETING (IEDM) (2018). (abstract)
Modeling SiGe through classical molecular dynamics simulations: chasing an appropriate empirical potential, L Martin and I Santos and P Lopez and LA Marques and M Aboy and L Pelaz, PROCEEDINGS OF THE 2018 12TH SPANISH CONFERENCE ON ELECTRON DEVICES (CDE) (2018). (abstract)
Atomistic Simulation Study of Crack Tip Blunting and the Influence of Blunting Behavior on the Fracture Strength of A Single Layer Graphene Sheet, MK Nguyen, PROCEEDINGS OF 2018 4TH INTERNATIONAL CONFERENCE ON GREEN TECHNOLOGY AND SUSTAINABLE DEVELOPMENT (GTSD), 268-272 (2018). (abstract)
A Memory Efficient Parallel All-Pairs Computation Framework: Computation - Communication Overlap, VKV Yeleswarapu and AK Somani, PARALLEL PROCESSING AND APPLIED MATHEMATICS (PPAM 2017), PT I, 10777, 443-458 (2018). (DOI: 10.1007/978-3-319-78024-5_39) (abstract)
Early Performance Evaluation of the Hybrid Cluster with Torus Interconnect Aimed at Molecular-Dynamics Simulations, V Stegailov and A Agarkov and S Biryukov and T Ismagilov and M Khalilov and N Kondratyuk and E Kushtanov and D Makagon and A Mukosey and A Semenov and A Simonov and A Timofeev and V Vecher, PARALLEL PROCESSING AND APPLIED MATHEMATICS (PPAM 2017), PT I, 10777, 327-336 (2018). (DOI: 10.1007/978-3-319-78024-5_29) (abstract)
Designing microstructures for bandgap manipulation of InGaN Quantum Wells by k.p simulation coupled with molecular dynamics, WY Fu and HW Choi, 2018 18TH INTERNATIONAL CONFERENCE ON NUMERICAL SIMULATION OF OPTOELECTRONIC DEVICES (NUSOD 2018), 101-102 (2018). (abstract)
Acceleration of Dynamic n-Tuple Computations in Many-Body Molecular Dynamics, PE Small and K Liu and S Tiwari and RK Kalia and A Nakano and K Nomura and P Vashishta, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING IN ASIA-PACIFIC REGION (HPC ASIA 2018), 159-170 (2018). (DOI: 10.1145/3149457.3149463) (abstract)
Hybrid HPC Cloud Strategies from the Student Cluster Competition, SL Harrell and A Howard, PROCEEDINGS 2018 IEEE 11TH INTERNATIONAL CONFERENCE ON CLOUD COMPUTING (CLOUD), 186-193 (2018). (DOI: 10.1109/CLOUD.2018.00031) (abstract)
BookLeaf: An Unstructured Hydrodynamics Mini-application Workshop paper: WRAp 2018, D Truby and SA Wright and R Kevis and S Maheswaran and JA Herdman and S Jarvis, 2018 IEEE INTERNATIONAL CONFERENCE ON CLUSTER COMPUTING (CLUSTER), 615-622 (2018). (DOI: 10.1109/CLUSTER.2018.00078) (abstract)
A Methodology for Characterizing the Correspondence Between Real and Proxy Applications, O Aaziz and J Cook and J Cook and T Juedeman and D Richards and C Vaughan, 2018 IEEE INTERNATIONAL CONFERENCE ON CLUSTER COMPUTING (CLUSTER), 190-200 (2018). (DOI: 10.1109/CLUSTER.2018.00037) (abstract)
Evaluation of Line-edge/ Line-width Roughness of Directed Self- assembled PS-b-PMMA patterns using Coarse-Grained Molecular Dynamics Simulation, S Pinge and D Baskaran and YL Joo, NOVEL PATTERNING TECHNOLOGIES 2018, 10584, UNSP 105840N (2018). (DOI: 10.1117/12.2297485) (abstract)
MOLECULAR DYNAMICS INVESTIGATION OF PHASE CHANGE INDUCED BY ULTRAFAST LASER IRRADIATION, PF Ji and YM Rong and YW Zhang and Y Tang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2017 VOL 8, UNSP V008T10A066 (2018). (abstract)
HEAT CONDUCTION IN SI/GE SUPERLATTICES: A MOLECULAR DYNAMICS STUDY, PF Ji and YM Rong and YW Zhang and Y Tang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2017 VOL 8, UNSP V008T10A071 (2018). (abstract)
MOLECULAR DYNAMICS SIMULATION STUDY OF LIQUID-ASSISTED LASER BEAM MACHINING PROCESS, S James and VA Menon and M Parmar, PROCEEDINGS OF THE ASME 13TH INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE, 2018, VOL 4, V004T03A032 (2018). (abstract)
MOLECULAR DYNAMICS SIMULATION STUDY OF ULTRASONIC POWDER CONSOLIDATION PROCESS, S James and P Rajanna, PROCEEDINGS OF THE ASME 13TH INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE, 2018, VOL 4, V004T03A026 (2018). (abstract)
Molecular Simulations of Nanographene Systems, OG Ziogos and DN Theodorou, MATERIALS TODAY-PROCEEDINGS, 5, 27446-27452 (2018). (abstract)
Digital Core Modelling for Clastic Oil and Gas Reservoir, I Belozerov and V Berezovsky and M Gubaydullin and A Yur'ev, INTERNATIONAL CONFERENCE INFORMATION TECHNOLOGIES IN BUSINESS AND INDUSTRY 2018, PTS 1-4, 1015, 032016 (2018). (DOI: 10.1088/1742-6596/1015/3/032016) (abstract)
Visualization of Fullerene Fragmentation, K Sdeo and B Rieck and F Sadlo, 2018 IEEE PACIFIC VISUALIZATION SYMPOSIUM (PACIFICVIS), 111-115 (2018). (DOI: 10.1109/PacificVis.2018.00022) (abstract)
Molecular Dynamics and Related Computational Methods with Applications to Drug Discovery, J Preto and F Gentile and P Winter and C Churchill and SI Omar and JA Tuszynski, COUPLED MATHEMATICAL MODELS FOR PHYSICAL AND BIOLOGICAL NANOSCALE SYSTEMS AND THEIR APPLICATIONS, 232, 267-285 (2018). (DOI: 10.1007/978-3-319-76599-0_14) (abstract)
Workload Characterization for Exascale Computing Networks, J Duro and S Petit and J Sahuquillo and ME Gomez, PROCEEDINGS 2018 INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING & SIMULATION (HPCS), 383-389 (2018). (DOI: 10.1109/HPCS.2018.00069) (abstract)
Performance Evaluation of Scientific Applications on Intel Xeon Phi Knights Landing Clusters, JH Kang and OK Kwon and J Jeong and K Lim and H Ryu, PROCEEDINGS 2018 INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING & SIMULATION (HPCS), 338-341 (2018). (DOI: 10.1109/HPCS.2018.00063) (abstract)
Molecular Dynamics study of rare-earth doped Mg-silicate nanoparticles in vitreous silica: from the preform to the fiber, J Turlier and S Chaussedent and X Bidault and NB Gaumer and D Guichaoua and P Raso and H Fneich and A Mehdi and DR Neuville and M Vermillac and W Blanc, FIBER LASERS AND GLASS PHOTONICS: MATERIALS THROUGH APPLICATIONS, 10683, 106832W (2018). (DOI: 10.1117/12.2306777) (abstract)
Molecular dynamic simulation of grain size and work temperature effect on mechanical properties of polycrystalline copper, ZW Zhang and P Chen and F Qin, 2018 19TH INTERNATIONAL CONFERENCE ON ELECTRONIC PACKAGING TECHNOLOGY (ICEPT), 228-232 (2018). (abstract)
H-2/CH4 Gas Separation Using Graphene Drilled With Elliptical Pores, B Raghavan and T Gupta, MATERIALS TODAY-PROCEEDINGS, 5, 20972-20976 (2018). (DOI: 10.1016/j.matpr.2018.06.487) (abstract)
Molecular Dynamics Simulations of Adsorption of CH4 in Nanocone, JJ Cheng and WH Lin and GW Wang, 2ND INTERNATIONAL CONFERENCE ON ENERGY AND POWER ENGINEERING (EPE 2018), 129-134 (2018). (abstract)
The equation of state of n-pentane in the atomistic model TraPPE-EH, BU Valeev and VV Pisarev, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, 012099 (2018). (DOI: 10.1088/1742-6596/946/1/012099) (abstract)
Tensile strength of Fe-Ni and Mg-Al nanocomposites: Molecular dynamic simulations, VV Pogorelko and AE Mayer, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, 012043 (2018). (DOI: 10.1088/1742-6596/946/1/012043) (abstract)
Comparison of forcefields for molecular dynamics simulations of hydrocarbon phase diagrams, VV Pisarev and SA Zakharov, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, 012100 (2018). (DOI: 10.1088/1742-6596/946/1/012100) (abstract)
Diffusion regime of ion recombination in liquid, AV Lankin and MA Orekhov, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, 012123 (2018). (DOI: 10.1088/1742-6596/946/1/012123) (abstract)
Atomic mechanisms of grain structure restructuring in surface of aluminum during ion implantation, DS Kryzhevich and KP Zolnikov and AV Korchuganov, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, 012023 (2018). (DOI: 10.1088/1742-6596/946/1/012023) (abstract)
Features of primary radiation damage in Fe-Cr alloy near free surfaces, AV Korchuganov and KP Zolnikov and DS Kryzhevich, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, 012015 (2018). (DOI: 10.1088/1742-6596/946/1/012015) (abstract)
Quantum nuclear effects in water using centroid molecular dynamics, ND Kondratyuk and GE Norman and VV Stegailov, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, 012109 (2018). (DOI: 10.1088/1742-6596/946/1/012109) (abstract)
The behavior of stress correlations and glass transition temperature in liquid aluminum at cooling and heating process, EM Kirova and VV Pisarev, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946 (2018). (DOI: 10.1088/1742-6596/946/1/012115) (abstract)
Nanostructures nucleation in carbon-metal gaseous phase: A molecular dynamics study, GM Galiullina and ND Orekhov and VV Stegailov, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, 012110 (2018). (DOI: 10.1088/1742-6596/946/1/012110) (abstract)
Influence of deposited nanoparticles on the spall strength of metals under the action of picosecond pulses of shock compression, AA Ebel and AE Mayer, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, 012045 (2018). (DOI: 10.1088/1742-6596/946/1/012045) (abstract)
Structure of amorphous carbon quenched from liquid in the pressure range 1-40 GPa: Molecular dynamic modeling, VS Dozhdikov and AY Basharin and PR Levashov, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, 012086 (2018). (DOI: 10.1088/1742-6596/946/1/012086) (abstract)
Study of thermal stability of disordered alloy AgxCu1-x nanoparticles by molecular dynamic simulations, VS Baidyshev and IV Chepkasov and ND Artemova, INTERNATIONAL CONFERENCE INFORMATION TECHNOLOGIES IN BUSINESS AND INDUSTRY 2018, PTS 1-4, 1015, 032021 (2018). (DOI: 10.1088/1742-6596/1015/3/032021) (abstract)
Mathematical modeling of the crack growth in linear elastic isotropic materials by conventional fracture mechanics approaches and by molecular dynamics method: crack propagation direction angle under mixed mode loading, L Stepanova and S Bronnikov, INTERNATIONAL CONFERENCE APPLIED MATHEMATICS, COMPUTATIONAL SCIENCE AND MECHANICS: CURRENT PROBLEMS, 973, 012046 (2018). (DOI: 10.1088/1742-6596/973/1/012046) (abstract)
Softly-confined Water Cluster between Freestanding Graphene Sheets, R Agustian and A Akaishi and J Nakamura, IRAGO CONFERENCE 2017: A 360-DEGREE OUTLOOK ON CRITICAL SCIENTIFIC AND TECHNOLOGICAL CHALLENGES FOR A SUSTAINABLE SOCIETY, 1929, 020006 (2018). (DOI: 10.1063/1.5021919) (abstract)
Level-Spread: A New Job Allocation Policy for Dragonfly Networks, YJ Zhang and O Tuncer and F Kaplan and K Olcoz and VJ Leung and AK Coskun, 2018 32ND IEEE INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM (IPDPS), 1123-1132 (2018). (DOI: 10.1109/IPDPS.2018.00121) (abstract)
Temperature and Size Effect on the Mechanical Properties of Indium Phosphide Nanowire: An Atomistic Study, TH Pial and T Rakib and P Bose and S Mojumder and M Motalab, PROCEEDINGS OF THE 12TH INTERNATIONAL CONFERENCE ON MECHANICAL ENGINEERING (ICME 2017), 1980, 030023 (2018). (DOI: 10.1063/1.5044302) (abstract)
Shear Based Analysis of Nickel Nano-Plate by Molecular Dynamics Simulations, TA Jui and P Bose and T Rakib and S Mojumder and M Motalab, PROCEEDINGS OF THE 12TH INTERNATIONAL CONFERENCE ON MECHANICAL ENGINEERING (ICME 2017), 1980, 030025 (2018). (DOI: 10.1063/1.5044304) (abstract)
Temperature and Strain Rate Dependent Mechanical Properties of Ultrathin Metallic Nanowires: A Molecular Dynamics Study, MF Alam and MR Bin Shahadat, PROCEEDINGS OF THE 12TH INTERNATIONAL CONFERENCE ON MECHANICAL ENGINEERING (ICME 2017), 1980, 030015 (2018). (DOI: 10.1063/1.5044294) (abstract)
Density Functional Tight Binding Calculations for the Simulation of Shocked Nitromethane with LATTE-LAMMPS, R Perriot and CFA Negre and SD McGrane and MJ Cawkwell, SHOCK COMPRESSION OF CONDENSED MATTER - 2017, 1979, 050014 (2018). (DOI: 10.1063/1.5044797) (abstract)
Molecular Scale Study of the Plastic Response of Tantalum under Ramp Compression and Release, AP Moore and H Lim and JL Brown and JMD Lane, SHOCK COMPRESSION OF CONDENSED MATTER - 2017, 1979, 050013 (2018). (DOI: 10.1063/1.5044796) (abstract)
Modeling Pressure-driven Assembly of Polymer Coated Nanoparticles, JMD Lane and KM Salerno and I Srivastava and GS Grest and HY Fan, SHOCK COMPRESSION OF CONDENSED MATTER - 2017, 1979, 090007 (2018). (DOI: 10.1063/1.5044864) (abstract)
Molecular Dynamics Study of Shock Compression in Porous Silica Glass, K Jones and JMD Lane and TJ Vogler, SHOCK COMPRESSION OF CONDENSED MATTER - 2017, 1979, 050010 (2018). (DOI: 10.1063/1.5044793) (abstract)
Towards Predicting Susceptibility of Grain Boundaries to Failure in BCC Materials, SJ Fensin and EN Hahn, SHOCK COMPRESSION OF CONDENSED MATTER - 2017, 1979, 050007 (2018). (DOI: 10.1063/1.5044790) (abstract)
Molecular Dynamics Simulations of Rapidly Heated RDX, M Elert and R Le and S Emery and P Giannuzzi and D McCarthy and I Schweigert, SHOCK COMPRESSION OF CONDENSED MATTER - 2017, 1979, 050006 (2018). (DOI: 10.1063/1.5044789) (abstract)
Modeling and Measurements of the XRD Patterns of Extended Solids under High-Pressure, IG Batyrev and SP Coleman and JA Ciezak-Jenkins and E Stavrou and JM Zaug, SHOCK COMPRESSION OF CONDENSED MATTER - 2017, 1979, 050003 (2018). (DOI: 10.1063/1.5044786) (abstract)
An Experimental and Modeling Investigation of Al-based Nanocomposites Manufactured via Ultrasonic Cavitation and Solidification Processing, Y Xuan and DJ Zhang and L Nastac, MATERIALS TODAY-PROCEEDINGS, 5, 16022-16031 (2018). (DOI: 10.1016/j.matpr.2018.05.047) (abstract)
Physical Characteristics of Nanoscale Titanium-Aluminum Alloy Powder during 3D Printing Laser Sintering Process - A Molecular Dynamics Study, LF Lai and DM Lu and CH Li and KH Chen and SC Lin and YC Su and S Jiang and DS Liu and KS Hsu and JM Lu and MH Lee and Z Chen, PROCEEDINGS OF 4TH IEEE INTERNATIONAL CONFERENCE ON APPLIED SYSTEM INNOVATION 2018 ( IEEE ICASI 2018 ), 1318-1321 (2018). (abstract)
Colloid Nanoparticles and Carbon Nanotubes. What Can We Learn About Their Biomedical Application From Molecular Dynamics Simulations?, T Panczyk and L Konczak and P Wolski, MODERN PROBLEMS OF MOLECULAR PHYSICS, 197, 23-37 (2018). (DOI: 10.1007/978-3-319-61109-9_2) (abstract)
Large-Scale Simulations of Foamed Glass Aggregate for Geotechnical Design Parameters, P Aminpour and KJ Sjoblom and S Yeom and RH Swan and A Filshill and TD Stark, IFCEE 2018: ADVANCES IN GEOMATERIAL MODELING AND SITE CHARACTERIZATION, 206-217 (2018). (abstract)
Balancing distributed analytics' energy consumption using physics- inspired models, B Kraczek and T Salonidis and P Basu and S Saghaian and A Sydney and B Ko and T LaPorta and K Chan and J Lambert, DISRUPTIVE TECHNOLOGIES IN INFORMATION SCIENCES, 10652, UNSP 1065206 (2018). (DOI: 10.1117/12.2304485) (abstract)
NANO-INDENTATION OF ALUMINIUM REINFORCED METALLIC GLASS COMPOSITES: A MOLECULAR DYNAMICS STUDY, D Yadav and P Gupta and N Yedla, 7TH NATIONAL CONFERENCE ON PROCESSING AND CHARACTERIZATION OF MATERIALS (NCPCM 2017), 338, 012036 (2018). (DOI: 10.1088/1757-899X/338/1/012036) (abstract)
Atomic scale mechanisms and brittle to ductile transition at low size in silicon, S Brochard and FA El Nabi and L Pizzagalli and A Merabet and M Texier and C Tromas and J Godet, MATERIALS TODAY-PROCEEDINGS, 5, 14693-14704 (2018). (DOI: 10.1016/j.matpr.2018.03.059) (abstract)
Quantum Interference between Two Phonon Paths and Reduced Heat Transport in Diamond Lattice with Atomic-Scale Planar Defects, YA Kosevich and IA Strelnikov, FOURTH INTERNATIONAL CONFERENCE ON QUANTUM TECHNOLOGIES (ICQT-2017), 1936, 020002 (2018). (DOI: 10.1063/1.5025440) (abstract)
An Atomistic Study of Crack-Void Interaction in Aluminum, S Chandra and MK Samal and VM Chavan and S Raghunathan, 62ND DAE SOLID STATE PHYSICS SYMPOSIUM, 1942, 050030 (2018). (DOI: 10.1063/1.5028661) (abstract)
Classical molecular dynamics study for defect sink behavior in oxide dispersed strengthened alloys, MM Azeem and ZY Li and QingyuWang and QMN Amjad and M Zubair and OMH Ahmed, PROCEEDINGS OF 2018 15TH INTERNATIONAL BHURBAN CONFERENCE ON APPLIED SCIENCES AND TECHNOLOGY (IBCAST), 12-15 (2018). (abstract)
Optimization Study of Hydrogen Gas Adsorption on Zig-zag Single-walled Carbon Nanotubes: The Artificial Neural Network Analysis, Nasruddin and M Lestari and Supriyadi and Sholahudin, INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS FOR BETTER FUTURE 2017, 333, 012031 (2018). (DOI: 10.1088/1757-899X/333/1/012031) (abstract)
Modeling Thermal Effects in Metals Irradiated by Copper Nanoclusters, B Batgerel and S Dimova and T Kupenova and I Puzynin and T Puzynina and I Hristov and R Hristova and Z Tukhlievi and Z Sharipov, MATHEMATICAL MODELING AND COMPUTATIONAL PHYSICS 2017 (MMCP 2017), 173, 06001 (2018). (DOI: 10.1051/epjconf/201817306001) (abstract)
A MULTI-SCALE MODEL FOR BENDING STIFFNESS OF CNT STRANDS IN CNT FIBERS, AI Azad and R Dargazany and R Mirzaeifar and S Mall, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2017 VOL 14, UNSP V014T11A030 (2018). (abstract)
Effect of topological defects on mechanical properties of graphene sheets: a molecular dynamics study, G Rajasekaran and A Parashar, MATERIALS TODAY-PROCEEDINGS, 5, 6780-6788 (2018). (DOI: 10.1016/j.matpr.2017.11.337) (abstract)
IMPACT OF GRAIN BOUNDARIES ON THE HEAT CONDUCTIVITY OF MONO-LAYER HEXAGONAL BORON NITRIDE, MSR Elapolu and A Tabarraei, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2017 VOL 8, UNSP V008T10A011 (2018). (abstract)
NANOSTRUCTURE-DRIVEN THERMAL SWITCH USING MOLECULAR SIMULATIONS, T Avanessian and G Hwang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2017 VOL 8, UNSP V008T10A074 (2018). (abstract)
Solidification of a simple liquid near wall in high-speed shear flows, S Yasuda and R Ookawa, XXIXTH IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS CCP2017, 1136, 012027 (2018). (DOI: 10.1088/1742-6596/1136/1/012027) (abstract)
Strain rate and temperature effect on Zr50Cu50 metallic glass under pure shear, M Sepulveda-Macias and G Gutierrez and F Lund, XX CHILEAN PHYSICS SYMPOSIUM, 1043, 012040 (2018). (DOI: 10.1088/1742-6596/1043/1/012040) (abstract)
Melting curve of Si by means of the Z-method, F Gonzalez-Cataldo and F Corvacho and G Gutierrez, XX CHILEAN PHYSICS SYMPOSIUM, 1043, 012038 (2018). (DOI: 10.1088/1742-6596/1043/1/012038) (abstract)
Normal Modes in Graphene for Different Geometries, G Caceres and F Gonzalez-Cataldo and G Gutierrez, XX CHILEAN PHYSICS SYMPOSIUM, 1043, 012041 (2018). (DOI: 10.1088/1742-6596/1043/1/012041) (abstract)
Combining Task-based Parallelism and Adaptive Mesh Refinement Techniques in Molecular Dynamics Simulations, R Prat and L Colombet and R Namyst, PROCEEDINGS OF THE 47TH INTERNATIONAL CONFERENCE ON PARALLEL PROCESSING (2018). (DOI: 10.1145/3225058.3225085) (abstract)
Molecular simulations for complex boundary lubrication, H Washizu and H Akiyama and M Konishi and K Nishikawa, PROCEEDINGS OF ASIA INTERNATIONAL CONFERENCE ON TRIBOLOGY 2018 (ASIATRIB 2018), 50-51 (2018). (abstract)
IRIS: I/O Redirection via Integrated Storage, A Kougkas and H Devarajan and XH Sun, INTERNATIONAL CONFERENCE ON SUPERCOMPUTING (ICS 2018), 33-42 (2018). (DOI: 10.1145/3205289.3205322) (abstract)
Improving Performance and Energy Efficiency on OpenPower Systems Using Scalable Hardware-Software Co-design, M Puzovic and V Elisseev and K Jordan and J Mcdonagh and A Harrison and R Sawko, HIGH PERFORMANCE COMPUTING, ISC HIGH PERFORMANCE 2018, 11203, 411-417 (2018). (DOI: 10.1007/978-3-030-02465-9_28) (abstract)
NANOTECHNOLOGY IN OPTICS, N Kamanina, CBU INTERNATIONAL CONFERENCE PROCEEDINGS 2018: INNOVATIONS IN SCIENCE AND EDUCATION, 6, 1114-1120 (2018). (DOI: 10.12955/cbup.v6.1302) (abstract)
Polarizable Models in Molecular Dynamics for Identification of Effective Properties, AN Soloviev and RU Gruzdev and CYJ Lee and HW Tin and CC Yang, ADVANCED MATERIALS (PHENMA 2017), 207, 487-493 (2018). (DOI: 10.1007/978-3-319-78919-4_38) (abstract)
Features of plasticity nucleation in deformed vanadium crystallite under irradiation, AV Korchuganov and DS Kryzhevich and KP Zolnikov, 6TH INTERNATIONAL CONGRESS ENERGY FLUXES AND RADIATION EFFECTS, 1115, 032015 (2018). (DOI: 10.1088/1742-6596/1115/3/032015) (abstract)
Simulation of interaction of edge dislocations with radiation defects in Fe-10Cr alloy, AV Korchuganov and KP Zolnikov and DS Kryzhevich, 6TH INTERNATIONAL CONGRESS ENERGY FLUXES AND RADIATION EFFECTS, 1115, 052032 (2018). (DOI: 10.1088/1742-6596/1115/5/052032) (abstract)
The effects of diamond amorphous layer on the diamond lapping surface, N Yang and W Huang and DJ Lei, 4TH CIRP CONFERENCE ON SURFACE INTEGRITY (CSI 2018), 71, 140-143 (2018). (DOI: 10.1016/j.procir.2018.05.086) (abstract)
Effects of water molecules on material removal behavior in Vibration Assisted Nano Impact-machining by Loose Abrasives - A molecular dynamics simulation study, S James and M Sundaram, 46TH SME NORTH AMERICAN MANUFACTURING RESEARCH CONFERENCE, NAMRC 46, 26, 552-559 (2018). (DOI: 10.1016/j.promfg.2018.07.065) (abstract)
Molecular Dynamics Simulation Study on Effect of Process Parameters on Coatings during Cold Spray Process, A Joshi and S James, 46TH SME NORTH AMERICAN MANUFACTURING RESEARCH CONFERENCE, NAMRC 46, 26, 190-197 (2018). (DOI: 10.1016/j.promfg.2018.07.026) (abstract)
Structural change of aluminum thin film in the temperature range from 300 K to 1000 K, R Fahdiran and E Handoko and I Sugihartono and AB Susila and E Budi and S Budi, 3RD ANNUAL APPLIED SCIENCE AND ENGINEERING CONFERENCE (AASEC 2018), 197, 02016 (2018). (DOI: 10.1051/matecconf/201819702016) (abstract)
Laser induced ablation of aluminum nanoparticle: a molecular dynamics study, R Fahdiran and E Handoko and I Sugihartono and HM Urbassek, 3RD ANNUAL APPLIED SCIENCE AND ENGINEERING CONFERENCE (AASEC 2018), 197, 04004 (2018). (DOI: 10.1051/matecconf/201819704004) (abstract)
Molecular Dynamics Calculations: PuO2 Thermophysical Properties, R Calabrese, 27TH INTERNATIONAL CONFERENCE NUCLEAR ENERGY FOR NEW EUROPE (NENE 2018) (2018). (abstract)
Atomic level prediction of thermal conductivity of metallic materials in IC packaging, G Zheng and H He and WH Zhu, 2018 19TH INTERNATIONAL CONFERENCE ON THERMAL, MECHANICAL AND MULTI-PHYSICS SIMULATION AND EXPERIMENTS IN MICROELECTRONICS AND MICROSYSTEMS (EUROSIME) (2018). (abstract)
Kapitza Resistance for Nanoscale Crystalline and Amorphous Silicon Carbide, CD Xiao and H He and JH Li and WH Zhu, 2018 19TH INTERNATIONAL CONFERENCE ON THERMAL, MECHANICAL AND MULTI-PHYSICS SIMULATION AND EXPERIMENTS IN MICROELECTRONICS AND MICROSYSTEMS (EUROSIME) (2018). (abstract)
Effects of lubrication on friction and heat transfer in machining processes on the nanoscale: a molecular dynamics approach, MP Lautenschlaeger and S Stephan and MT Horsch and B Kirsch and JC Aurich and H Hasse, 11TH CIRP CONFERENCE ON INTELLIGENT COMPUTATION IN MANUFACTURING ENGINEERING, 67, 296-301 (2018). (DOI: 10.1016/j.procir.2017.12.216) (abstract)
Efficient Asynchronous Communication Progress for MPI without Dedicated Resources, A Ruhela and H Subramoni and S Chakraborty and M Bayatpour and P Kousha and DK Panda, EUROMPI 2018: PROCEEDINGS OF THE 25TH EUROPEAN MPI USERS' GROUP MEETING (2018). (DOI: 10.1145/3236367.3236376) (abstract)
Using Simulation to Examine the Effect of MPI Message Matching Costs on Application Performance, S Levy and KB Ferreira, EUROMPI 2018: PROCEEDINGS OF THE 25TH EUROPEAN MPI USERS' GROUP MEETING (2018). (DOI: 10.1145/3236367.3236375) (abstract)
Using Node Information to Implement MPI Cartesian Topologies, WD Gropp, EUROMPI 2018: PROCEEDINGS OF THE 25TH EUROPEAN MPI USERS' GROUP MEETING (2018). (DOI: 10.1145/3236367.3236377) (abstract)
Confinement effect on water transport in CNT membranes, JB Tao and XY Song and T Zhao and SL Zhao and HL Liu, CHEMICAL ENGINEERING SCIENCE, 192, 1252-1259 (2018). (DOI: 10.1016/j.ces.2018.05.018) (abstract)
The effect of water molecules on the structure, dynamics, and mechanical properties of sodium aluminosilicate hydrate (NASH) gel: A molecular dynamics study, Y Zhang and JL Zhang and JY Jiang and DS Hou and JR Zhang, CONSTRUCTION AND BUILDING MATERIALS, 193, 491-500 (2018). (DOI: 10.1016/j.conbuildmat.2018.10.221) (abstract)
Defining the optimal criterion for separating gases using polymeric membranes, K Zhang and SK Kumar, SOFT MATTER, 14, 9847-9850 (2018). (DOI: 10.1039/c8sm02012d) (abstract)
Manipulating molecular order in nematic liquid crystal capillary bridges via surfactant adsorption: guiding principles from dissipative particle dynamics simulations, Z Sumer and A Striolo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 30514-30524 (2018). (DOI: 10.1039/c8cp04492a) (abstract)
Molecular features of hydration layers probed by atomic force microscopy, ZQ Zhang and S Ryu and Y Ahn and J Jang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 30492-30501 (2018). (DOI: 10.1039/c8cp06126b) (abstract)
Structural and chemical analysis of second-row impurities in liquid lead-bismuth eutectic by first-principles molecular dynamics, J Gil and T Oda, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 30480-30491 (2018). (DOI: 10.1039/c8cp06019c) (abstract)
Surface charge-dependent hydrodynamic properties of an electroosmotic slip flow, M Rezaei and AR Azimian and AR Pishevar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 30365-30375 (2018). (DOI: 10.1039/c8cp06408c) (abstract)
Analysing thermophoretic transport of water for designing nanoscale- pumps, R Rajegowda and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 30321-30330 (2018). (DOI: 10.1039/c8cp05521a) (abstract)
Evaluating physical properties of the orthorhombic crystal phase of ammonium perchlorate using a Class II force field, GM Tow and EJ Maginn, JOURNAL OF CHEMICAL PHYSICS, 149, 244502 (2018). (DOI: 10.1063/1.5054758) (abstract)
Molecular dynamics simulation of phase competition in terbium, H Song and MI Mendelev, JOURNAL OF CHEMICAL PHYSICS, 149, 244501 (2018). (DOI: 10.1063/1.5054008) (abstract)
Bottom-up approach to represent dynamic properties in coarse-grained molecular simulations, G Deichmann and NFA van der Vegt, JOURNAL OF CHEMICAL PHYSICS, 149, 244114 (2018). (DOI: 10.1063/1.5064369) (abstract)
Ignition and Oxidation of Core-Shell Al/Al2O3 Nanoparticles in an Oxygen Atmosphere: Insights from Molecular Dynamics Simulation, QZ Chu and BL Shi and LJ Liao and KH Luo and NF Wang and CG Huang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 29620-29627 (2018). (DOI: 10.1021/acs.jpcc.8b09858) (abstract)
Higher Activity Leading to Higher Disorder: A Case of Four Light Hydrocarbons to Variable Morphological Carbonaceous Materials by Pyrolysis, J Liu and H Ke and K Zhong and XD He and XG Xue and LY Wang and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 29516-29525 (2018). (DOI: 10.1021/acs.jpcc.8b07762) (abstract)
Mechanical Properties of Methane Hydrate: Intrinsic Differences from Ice, PQ Cao and JY Wu and ZS Zhang and B Fang and FL Ning, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 29081-29093 (2018). (DOI: 10.1021/acs.jpcc.8b06002) (abstract)
Silicon Liquid Structure and Crystal Nucleation from Ab Initio Deep Metadynamics, L Bonati and M Parrinello, PHYSICAL REVIEW LETTERS, 121, 265701 (2018). (DOI: 10.1103/PhysRevLett.121.265701) (abstract)
Superlattice formation in colloidal nanocrystal suspensions: Hard- sphere freezing and depletion effects, SL Brown and VD Shah and MV Morrell and M Zubich and A Wagner and AR Denton and EK Hobbie, PHYSICAL REVIEW E, 98, 062616 (2018). (DOI: 10.1103/PhysRevE.98.062616) (abstract)
Unexpected thermal conductivity enhancement in pillared graphene nanoribbon with isotopic resonance, DK Ma and X Wan and N Yang, PHYSICAL REVIEW B, 98, 245420 (2018). (DOI: 10.1103/PhysRevB.98.245420) (abstract)
Friction and Adhesion of Different Structural Defects of Graphene, M Tripathi and F Awaja and RA Bizao and S Signetti and E Iacob and G Paolicelli and S Valeri and A Dalton and NM Pugno, ACS APPLIED MATERIALS & INTERFACES, 10, 44614-44623 (2018). (DOI: 10.1021/acsami.8b10294) (abstract)
Dependence of carbon nanotube array-silicon interface thermal conductance on array arrangement and filling fraction, Y Feng and J Zhu and DW Tang, APPLIED THERMAL ENGINEERING, 145, 667-673 (2018). (DOI: 10.1016/j.applthermaleng.2018.09.084) (abstract)
Combined Experimental and Simulation Studies of Cross-Linked Polymer Brushes under Shear, MK Singh and CJ Kang and P Ilg and R Crockett and M Kroger and ND Spencer, MACROMOLECULES, 51, 10174-10183 (2018). (DOI: 10.1021/acs.macromol.8b01363) (abstract)
Reactive Molecular Dynamics Simulations of Thermal Film Growth from Di- tert-butyl Disulfide on an Fe(100) surface, K Mohammadtabar and SJ Eder and PO Bedolla and N Dorr and A Martini, LANGMUIR, 34, 15681-15688 (2018). (DOI: 10.1021/acs.langmuir.8b03170) (abstract)
Effect of Crystallinity on Li Adsorption in Polyethylene Oxide, D Das and A Chandrasekaran and S Venkatram and R Ramprasad, CHEMISTRY OF MATERIALS, 30, 8804-8810 (2018). (DOI: 10.1021/acs.chemmater.8b03434) (abstract)
Dissipative phase transitions in systems with nonreciprocal effective interactions, NP Kryuchkov and AV Ivlev and SO Yurchenko, SOFT MATTER, 14, 9720-9729 (2018). (DOI: 10.1039/c8sm01836g) (abstract)
Molecular dynamics study on the heterogeneous nucleation of liquid Al- Cu alloys on different kinds of copper substrates, HH Lin and T Li and H Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 29856-29865 (2018). (DOI: 10.1039/c8cp05948a) (abstract)
Large tunability in the mechanical and thermal properties of carbon nanotube-fullerene hierarchical monoliths, A Giri and J Tomko and JT Gaskins and PE Hopkins, NANOSCALE, 10, 22166-22172 (2018). (DOI: 10.1039/c8nr06848h) (abstract)
Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets, H Chakraborty and S Mogurampelly and VK Yadav and UV Waghmare and ML Klein, NANOSCALE, 10, 22148-22154 (2018). (DOI: 10.1039/c8nr07373b) (abstract)
Large scale hybrid Monte Carlo simulations for structure and property prediction, S Prokhorenko and K Kalke and Y Nahas and L Bellaiche, NPJ COMPUTATIONAL MATERIALS, 4, 80 (2018). (DOI: 10.1038/s41524-018-0137-0) (abstract)
Pressure-driven phase transitions and reduction of dimensionality in 2D silicon nanosheets, GC Hwang and DA Blom and T Vogt and J Lee and HJ Choi and S Shao and YM Ma and Y Lee, NATURE COMMUNICATIONS, 9, 5412 (2018). (DOI: 10.1038/s41467-018-07832-4) (abstract)
Atomistic mechanisms for chemical defects formation in polyethylene, LH Chen and HD Tran and R Ramprasad, JOURNAL OF CHEMICAL PHYSICS, 149, 234902 (2018). (DOI: 10.1063/1.5063944) (abstract)
Hexagonal Monolayer Ice without Shared Edges, X Zhang and JY Xu and YB Tu and K Sun and ML Tao and ZH Xiong and KH Wu and JZ Wang and QK Xue and S Meng, PHYSICAL REVIEW LETTERS, 121, 256001 (2018). (DOI: 10.1103/PhysRevLett.121.256001) (abstract)
Synergistic Interactions Between DNA and Actin Trigger Emergent Viscoelastic Behavior, R Fitzpatrick and D Michieletto and KR Peddireddy and C Hauer and C Kyrillos and BJ Gurmessa and RM Robertson- Anderson, PHYSICAL REVIEW LETTERS, 121, 257801 (2018). (DOI: 10.1103/PhysRevLett.121.257801) (abstract)
Hidden Hyperuniformity in Soft Polymeric Materials, A Chremos and JF Douglas, PHYSICAL REVIEW LETTERS, 121, 258002 (2018). (DOI: 10.1103/PhysRevLett.121.258002) (abstract)
Understanding the phase separation of N-2/H2O and CO2/H2O binary systems through reactive force fields-based molecular dynamics simulations, L Lv and L Zhang and ML Yang, JOURNAL OF APPLIED PHYSICS, 124, 235901 (2018). (DOI: 10.1063/1.5066585) (abstract)
Segregation-Induced Nanofaceting Transition at an Asymmetric Tilt Grain Boundary in Copper, NJ Peter and T Frolov and MJ Duarte and R Hadian and C Ophus and C Kirchlechner and CH Liebscher and G Dehm, PHYSICAL REVIEW LETTERS, 121, 255502 (2018). (DOI: 10.1103/PhysRevLett.121.255502) (abstract)
Diffusivity, Interfacial Free Energy, and Crystal Nucleation in a Supercooled Lennard-Jones Liquid, AO Tipeev and ED Zanotto and JP Rino, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28884-28894 (2018). (DOI: 10.1021/acs.jpcc.8b10637) (abstract)
Chemical Degradation Pathways in Siloxane Polymers Following Phenyl Excitations Thermodynamic, MP Kroonblawd and N Goldman and JP Lewicki, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 12201-12210 (2018). (DOI: 10.1021/acs.jpcb.8b09636) (abstract)
Finding Order in the Disordered Hydration Shell of Rapidly Exchanging Water Molecules around the Heaviest Alkali Cs+ and Fr+, S Roy and VS Bryantsev, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 12067-12076 (2018). (DOI: 10.1021/acs.jpcb.8b08414) (abstract)
Associations of Water-Soluble Macrocyclic Hosts with 4-Aminoazobenzene: Impact of pH, L Gamier and S Sarraute and Y Israeli and C Bonal and P Malfreyt, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 11953-11961 (2018). (DOI: 10.1021/acs.jpcb.8b09127) (abstract)
The stability of graphene-based Mobius strip with vacancy and at high- temperature, KS Yang and CG Zhang and XH Zheng and XL Wang and Z Zeng, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850350 (2018). (DOI: 10.1142/S0217979218503502) (abstract)
Buckling behavior of boron nitride nanotubes under combined axial compression and torsion via molecular dynamics simulations, Q Zeng and CL Zhang, ACTA PHYSICA SINICA, 67, 246101 (2018). (DOI: 10.7498/aps.67.20180641) (abstract)
Flow strength limit of nanocrystalline tantalum predicted with molecular dynamics simulations, C Huang and XH Peng and YB Zhao and SY Weng and B Yang and T Fu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 738, 1-9 (2018). (DOI: 10.1016/j.msea.2018.09.053) (abstract)
A Polymer Model for the Quantitative Reconstruction of Chromosome Architecture from HiC and GAM Data, G Le Treut and F Kepes and H Orland, BIOPHYSICAL JOURNAL, 115, 2286-2294 (2018). (DOI: 10.1016/j.bpj.2018.10.032) (abstract)
Investigating Interfacial Effects on Surface Nanobubbles without Pinning Using Molecular Dynamics Simulation, YX Chen and YL Chen and TH Yen, LANGMUIR, 34, 15360-15369 (2018). (DOI: 10.1021/acs.langmuir.8b03016) (abstract)
Stretched and compressed exponentials in the relaxation dynamics of a metallic glass- forming melt, ZW Wu and W Kob and WH Wang and LM Xu, NATURE COMMUNICATIONS, 9, 5334 (2018). (DOI: 10.1038/s41467-018-07759-w) (abstract)
Evaluating the adhesion properties of crude oil fractions on mineral aggregates at different temperatures through reactive molecular dynamics, M Shishehbor and MR Pouranian and R Imaninasab, PETROLEUM SCIENCE AND TECHNOLOGY, 36, 2084-2090 (2018). (DOI: 10.1080/10916466.2018.1531032) (abstract)
Effect of interatomic potential on the energetics of hydrogen and helium-vacancy complexes in bulk, or near surfaces of tungsten, L Yang and ZJ Bergstrom and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 512, 357-370 (2018). (DOI: 10.1016/j.jnucmat.2018.10.032) (abstract)
Atomistic modeling of point defect contributions to swelling in Xe- implanted silicon carbide, L Pizzagalli, JOURNAL OF NUCLEAR MATERIALS, 512, 349-356 (2018). (DOI: 10.1016/j.jnucmat.2018.10.024) (abstract)
Effect of irradiation on silicate aggregate's density and stiffness, NMA Krishnan and Y Le Pape and G Sant and M Bauchy, JOURNAL OF NUCLEAR MATERIALS, 512, 126-136 (2018). (DOI: 10.1016/j.jnucmat.2018.10.009) (abstract)
Experimental analysis and modelling for reciprocating wear behaviour of nanocomposite coatings, MH Nazir and ZA Khan and A Saeed and V Bakolas and W Braun and R Bajwa, WEAR, 416, 89-102 (2018). (DOI: 10.1016/j.wear.2018.09.011) (abstract)
Atomistic and continuum modelling of stress field at an inhomogeneity in graphene, MAN Dewapriya and RKND Rajapakse, MATERIALS & DESIGN, 160, 718-730 (2018). (DOI: 10.1016/j.matdes.2018.10.006) (abstract)
Understanding the mechanical properties and deformation behavior of 3-D graphene-carbon nanotube structures, F Liu and R Zou and N Hu and HM Ning and C Yan and YL Liu and LK Wu and FH Mo, MATERIALS & DESIGN, 160, 377-383 (2018). (DOI: 10.1016/j.matdes.2018.09.036) (abstract)
Crystal plasticity in fusion zone of a hybrid laser welded Al alloys joint: From nanoscale to macroscale, SH Yan and HY Zhou and BB Xing and S Zhang and L Li and QH Qin, MATERIALS & DESIGN, 160, 313-324 (2018). (DOI: 10.1016/j.matdes.2018.09.031) (abstract)
Numerical study of surface agglomeration of ultraviolet-polymeric ink and its control during 3D nano-inkjet printing process, S Aphinyan and EYM Ang and JJ Yeo and TY Ng and KR Geethalakshmi, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 1615-1624 (2018). (DOI: 10.1002/polb.24749) (abstract)
Effects of interstitial defects on stress-driven grain boundary migration in bcc tungsten, LL Niu and Q Peng and F Gao and Z Chen and Y Zhang and GH Lu, JOURNAL OF NUCLEAR MATERIALS, 512, 246-251 (2018). (DOI: 10.1016/j.jnucmat.2018.10.014) (abstract)
Effect of pressure on the structure of Ti75Al25 alloy during rapid- quenching process, XY Wang and SL Zhang and SD Feng and L Qi and RP Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 502, 136-141 (2018). (DOI: 10.1016/j.jnoncrysol.2018.08.001) (abstract)
Effect of MgO/Al2O3 ratio on the structure and properties of blast furnace slags: A molecular dynamics simulation, CH Jiang and KJ Li and JL Zhang and QH Qin and ZJ Liu and MM Sun and ZM Wang and W Liang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 502, 76-82 (2018). (DOI: 10.1016/j.jnoncrysol.2018.06.043) (abstract)
Influence of electric field on the viscosity of waxy crude oil and micro property of paraffin: A molecular dynamics simulation study, XJ Chen and L Hou and WC Li and SY Li, JOURNAL OF MOLECULAR LIQUIDS, 272, 973-981 (2018). (DOI: 10.1016/j.molliq.2018.10.097) (abstract)
Twin-size effects on the hardness and plastic deformation mechanisms of nanotwinned diamond, C Xu and GC He and CM Liu and HK Wang, CERAMICS INTERNATIONAL, 44, 22121-22128 (2018). (DOI: 10.1016/j.ceramint.2018.08.324) (abstract)
Crossover from three- to six-fold symmetry of colloidal aggregates in circular traps, T Geigenfeind and CS Dias and MMT da Gama and D de las Heras and NAM Araujo, SOFT MATTER, 14, 9411-9417 (2018). (DOI: 10.1039/c8sm01867g) (abstract)
Machine Learning a General-Purpose Interatomic Potential for Silicon, AP Bartok and J Kermode and N Bernstein and G Csanyi, PHYSICAL REVIEW X, 8, 041048 (2018). (DOI: 10.1103/PhysRevX.8.041048) (abstract)
Generalized Langevin dynamics: construction and numerical integration of non-Markovian particle-based models, G Jung and M Hanke and F Schmid, SOFT MATTER, 14, 9368-9382 (2018). (DOI: 10.1039/c8sm01817k) (abstract)
Irreversible transition of amorphous and polycrystalline colloidal solids under cyclic deformation, PK Jana and MJ Alava and S Zapperi, PHYSICAL REVIEW E, 98, 062607 (2018). (DOI: 10.1103/PhysRevE.98.062607) (abstract)
Enhanced thermal conductivity in percolating nanocomposites: a molecular dynamics investigation, K Termentzidis and VM Giordano and M Katsikini and E Paloura and G Pernot and M Verdier and D Lacroix and I Karakostas and J Kioseoglou, NANOSCALE, 10, 21732-21741 (2018). (DOI: 10.1039/c8nr05734f) (abstract)
Rheological properties of super critical CO2 with CuO: Multi-scale computational modeling, R Khaledialidusti and AK Mishra and A Barnoush, JOURNAL OF CHEMICAL PHYSICS, 149, 224702 (2018). (DOI: 10.1063/1.5053571) (abstract)
Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites, JR Golebiowski and JR Kermode and AA Mostofi and PD Haynes, JOURNAL OF CHEMICAL PHYSICS, 149, 224102 (2018). (DOI: 10.1063/1.5035508) (abstract)
Calculation of the water-octanol partition coefficient of cholesterol for SPC, TIP3P, and TIP4P water, JR Espinosa and CR Wand and C Vega and E Sanz and D Frenkel, JOURNAL OF CHEMICAL PHYSICS, 149, 224501 (2018). (DOI: 10.1063/1.5054056) (abstract)
Granularity impact on hotspot formation and local chemistry in shocked nanostructured RDX, X Bidault and N Pineau, JOURNAL OF CHEMICAL PHYSICS, 149, 224703 (2018). (DOI: 10.1063/1.5049474) (abstract)
Growth and shape stability of Cu-Ni core-shell nanoparticles: an atomistic perspective, E Ilker and M Madran and M Konuk and S Durukanoglu, CHEMICAL COMMUNICATIONS, 54, 13583-13586 (2018). (DOI: 10.1039/c8cc05966g) (abstract)
Phase transformation in two-dimensional covalent organic frameworks under compressive loading, J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 29462-29471 (2018). (DOI: 10.1039/c8cp05410j) (abstract)
The crucial role of electron transfer from interfacial molecules in the negative potential shift of Au electrode immersed in ionic liquids, T Inagaki and N Takenaka and M Nagaoka, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 29362-29373 (2018). (DOI: 10.1039/c8cp04594a) (abstract)
Reactive molecular dynamics simulation of thermal decomposition for nano-aluminized explosives, Z Mei and Q An and FQ Zhao and SY Xu and XH Ju, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 29341-29350 (2018). (DOI: 10.1039/c8cp05006f) (abstract)
Interface driven thermal rectification in a graphene-bilayer graphene junction from nonequilibrium molecular dynamics, M Lopez-Suarez and I Neri and R Rurali, JOURNAL OF APPLIED PHYSICS, 124, 224301 (2018). (DOI: 10.1063/1.5041085) (abstract)
Coupling Effect of Shock, Heat, and Defect on the Decay of Energetic Materials: A Case of Reactive Molecular Dynamics Simulations on 1,3,5-Trinitro-1,3,5-triazinane, C Deng and J Liu and XG Xue and XP Long and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27875-27884 (2018). (DOI: 10.1021/acs.jpcc.8b09170) (abstract)
Understanding Chemical Ordering in Bimetallic Nanoparticles from Atomic-Scale Simulations: The Competition between Bulk, Surface, and Strain, JM Rahm and P Erhart, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28439-28445 (2018). (DOI: 10.1021/acs.jpcc.8b10874) (abstract)
Density, Structure, and Stability of Citrate(3-) and H(2)citrate(-) on Bare and Coated Gold Nanoparticles, GN Chong and ED Laudadio and M Wu and CJ Murphy and RJ Hamers and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28393-28404 (2018). (DOI: 10.1021/acs.jpcc.8b09666) (abstract)
Understanding the Polymerization Process of Eumelanin by Computer Simulations, A Antidormi and C Melis and E Canadell and L Colombo, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28368-28374 (2018). (DOI: 10.1021/acs.jpcc.8b09484) (abstract)
Adhesion between Copper and Amorphous Silica: A Reactive Molecular Dynamics Study, S Urata and H Yoshino and M Ono and S Miyasaka and R Ando and Y Hayashi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28204-28214 (2018). (DOI: 10.1021/acs.jpcc.8b09990) (abstract)
Transport Properties of Sulfate and Chloride Ions Confined between Calcium Silicate Hydrate Surfaces: A Molecular Dynamics Study, DS Hou and YT Jia and J Yu and PG Wang and QF Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28021-28032 (2018). (DOI: 10.1021/acs.jpcc.8b07484) (abstract)
Surveying the Energy Landscapes of A beta Fibril Polymorphism, MC Chen and NP Schafer and PG Wolynes, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 11414-11430 (2018). (DOI: 10.1021/acs.jpcb.8b07364) (abstract)
Effect of concentration on the structure of isothermally-annealed CuZr metallic glasses, XX Yue and CT Liu and SY Pan and A Inoue and PK Liaw and C Fan, MATERIALS SCIENCE AND TECHNOLOGY, 34, 2287-2293 (2018). (DOI: 10.1080/02670836.2018.1530423) (abstract)
Pulse Dynamics of Electric Double Layer Formation on All-Solid-State Graphene Field-Effect Transistors, K Xu and MM Islam and D Guzman and AC Seabaugh and A Strachan and SK Fullerton-Shirey, ACS APPLIED MATERIALS & INTERFACES, 10, 43166-43176 (2018). (DOI: 10.1021/acsami.8b13649) (abstract)
Energy Storage in Metallic Glasses via Flash Annealing, S Kuchemann and PM Derlet and CY Liu and D Rosenthal and G Sparks and WS Larson and R Maass, ADVANCED FUNCTIONAL MATERIALS, 28, 1805385 (2018). (DOI: 10.1002/adfm.201805385) (abstract)
High-pressure CaF2 revisited: A new high-temperature phase and the role of phonons in the search for superionic conductivity, JR Nelson and RJ Needs and CJ Pickard, PHYSICAL REVIEW B, 98, 224105 (2018). (DOI: 10.1103/PhysRevB.98.224105) (abstract)
Structure and Entanglement Network of Model Polymer-Grafted Nanoparticle Monolayers, JG Ethier and LM Hall, MACROMOLECULES, 51, 9878-9889 (2018). (DOI: 10.1021/acs.macromol.8b01373) (abstract)
Mesoscopic Simulations of Free Surfaces of Molten Polyethylene: Brownian Dynamics/Kinetic Monte Carlo Coupled with Square Gradient Theory and Compared to Atomistic Calculations and Experiment, AP Sgouros and AT Lakkas and G Megariotis and DN Theodorou, MACROMOLECULES, 51, 9798-9815 (2018). (DOI: 10.1021/acs.macromol.8b01873) (abstract)
Polymer Diffusion Is Fastest at Intermediate Levels of Cylindrical Confinement, JF Pressly and RA Riggleman and KI Winey, MACROMOLECULES, 51, 9789-9797 (2018). (DOI: 10.1021/acs.macromol.8b01728) (abstract)
Developing Local Order Parameters for Order-Disorder Transitions From Particles to Block Copolymers: Application to Macromolecular Systems, AJ Mukhtyar and FA Escobedo, MACROMOLECULES, 51, 9781-9788 (2018). (DOI: 10.1021/acs.macromol.8b01683) (abstract)
Developing Local Order Parameters for Order-Disorder Transitions From Particles to Block Copolymers: Methodological Framework, AJ Mukhtyar and FA Escobedo, MACROMOLECULES, 51, 9769-9780 (2018). (DOI: 10.1021/acs.macromol.8b01682) (abstract)
Ordering and Crystallization of Entangled Polyethylene Melts under Uniaxial Tension: A Molecular Dynamics Study, YR Sliozberg and IC Yeh and M Kroger and KA Masser and JL Lenhart and JW Andzelm, MACROMOLECULES, 51, 9635-9648 (2018). (DOI: 10.1021/acs.macromol.8b01538) (abstract)
Structure of Liquid Coacervates Formed by Oppositely Charged Polyelectrolytes, M Rubinstein and Q Liao and S Panyukov, MACROMOLECULES, 51, 9572-9588 (2018). (DOI: 10.1021/acs.macromol.8b02059) (abstract)
Modeling Polymer Glass Transition Properties from Empirical Monomer Data with the SAFT-gamma Mie Force Field, AK Pervaje and JC Tilly and DL Inglefield and RJ Spontak and SA Khan and EE Santiso, MACROMOLECULES, 51, 9526-9537 (2018). (DOI: 10.1021/acs.macromol.8b01734) (abstract)
Synthesis and Characterization of Well-Defined, Tadpole-Shaped Polystyrene with a Single Atom Junction Point, F Zhang and RP Quirk and S Gerislioglu and C Wesdemiotis and S Bekele and M Tsige and YP Koh and SL Simon and MD Foster, MACROMOLECULES, 51, 9509-9518 (2018). (DOI: 10.1021/acs.macromol.8b01384) (abstract)
Ion Transport in Polymerized Ionic Liquid-Ionic Liquid Blends, S Mogurampelly and V Ganesan, MACROMOLECULES, 51, 9471-9483 (2018). (DOI: 10.1021/acs.macromol.8b01460) (abstract)
Temperature rise in shear bands in a simulated metallic glass, CG Tang and JJ Yi and WQ Xu and M Ferry, PHYSICAL REVIEW B, 98, 224203 (2018). (DOI: 10.1103/PhysRevB.98.224203) (abstract)
A Microstructured Graphene/Poly(N-isopropylacrylamide) Membrane for Intelligent Solar Water Evaporation, PP Zhang and F Liu and QH Liao and HZ Yao and HY Geng and HH Cheng and C Li and LT Qu, ANGEWANDTE CHEMIE- INTERNATIONAL EDITION, 57, 16343-16347 (2018). (DOI: 10.1002/anie.201810345) (abstract)
Modeling of fracture behavior in polymer composites using concurrent multi-scale coupling approach, SB Li and S Roy and V Unnikrishnan, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 25, 1342-1350 (2018). (DOI: 10.1080/15376494.2016.1227510) (abstract)
Semiconducting polymer blends that exhibit stable charge transport at high temperatures, A Gumyusenge and DT Tran and XY Luo and GM Pitch and Y Zhao and KA Jenkins and TJ Dunn and AL Ayzner and BM Savoie and JG Mei, SCIENCE, 362, 1131-+ (2018). (DOI: 10.1126/science.aau0759) (abstract)
Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics, BQ Cheng and C Dellago and M Ceriotti, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 28732-28740 (2018). (DOI: 10.1039/c8cp04561e) (abstract)
Room-temperature cycling of metal fluoride electrodes: Liquid electrolytes for high-energy fluoride ion cells, VK Davis and CM Bates and K Omichi and BM Savoie and N Momcilovic and QM Xu and WJ Wolf and MA Webb and KJ Billings and NH Chou and S Alayoglu and RK McKenney and IM Darolles and NG Nair and A Hightower and D Rosenberg and M Ahmed and CJ Brooks and TF Miller and RH Grubbs and SC Jones, SCIENCE, 362, 1144-+ (2018). (DOI: 10.1126/science.aat7070) (abstract)
Experiments and simulations of the humidity dependence of friction between nanoasperities and graphite: The role of interfacial contact quality, K Hasz and ZJ Ye and A Martini and RW Carpick, PHYSICAL REVIEW MATERIALS, 2, 126001 (2018). (DOI: 10.1103/PhysRevMaterials.2.126001) (abstract)
Dynamic Effects on the Mobilization of a Deposited Nanoparticle by a Moving Liquid-Liquid Interface, TY Yin and D Shin and J Frechette and CE Colosqui and G Drazer, PHYSICAL REVIEW LETTERS, 121, 238002 (2018). (DOI: 10.1103/PhysRevLett.121.238002) (abstract)
Atomistic insights into the adsorption and stimuli-responsive behavior of poly(N-isopropylacrylamide)-graphene hybrid systems, M Moshref- Javadi and GP Simon and NV Medhekar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 28592-28599 (2018). (DOI: 10.1039/c8cp04191a) (abstract)
A many-body dissipative particle dynamics study of nanoneedle-liquid interface, A Falsafi and HN Pishkenari, JOURNAL OF APPLIED PHYSICS, 124, 214301 (2018). (DOI: 10.1063/1.5051118) (abstract)
Exploring the potential and design of zeolite nanosheets as pervaporation membranes for ethanol extraction, CL Zou and LC Lin, CHEMICAL COMMUNICATIONS, 54, 13200-13203 (2018). (DOI: 10.1039/c8cc06587j) (abstract)
Nanoindentation response of monocrystalline copper under various tensile pre-deformations via molecular dynamic simulations, LJ Li and XD Sun and Y Guo and D Zhao and XC Du and HW Zhao and ZC Ma, ADVANCES IN MECHANICAL ENGINEERING, 10, 1687814018816874 (2018). (DOI: 10.1177/1687814018816874) (abstract)
Modification of Oil-Water Interfaces by Surfactant-Stabilized Carbon Nanotubes, TV Vu and DV Papavassiliou, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27734-27744 (2018). (DOI: 10.1021/acs.jpcc.8b08735) (abstract)
Manipulating Thermal Conductance of Supported Graphene via Surface Hydroxylation of Substrates, L Cui and SQ Shi and Z Li and GS Wei and XZ Du, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27689-27695 (2018). (DOI: 10.1021/acs.jpcc.8b07873) (abstract)
Developing ReaxFF to Visit CO Adsorption and Dissociation on Iron Surfaces, K Lu and YR He and CF Huo and WP Guo and Q Peng and Y Yang and YW Li and XD Wen, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27582-27589 (2018). (DOI: 10.1021/acs.jpcc.8b10427) (abstract)
Adsorption of Hexacontane on Hexagonal Boron Nitride, JD Albar and VV Korolkov and M Baldoni and K Watanabe and T Taniguchi and E Besley and PH Beton, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27575-27581 (2018). (DOI: 10.1021/acs.jpcc.8b10167) (abstract)
Anion Enhancement at the Liquid Vacuum Interface of an Ionic Liquid Mixture, Y Zhang and Y Khalifa and EJ Maginn and JT Newberg, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27392-27401 (2018). (DOI: 10.1021/acs.jpcc.8b07995) (abstract)
Why the Gas Uptake Behavior of Dry Salt Water Is Vastly Different above 279 K? A Dynamics-Controlled Process That Can Be Intensified by the Cooling Stimulation Method, JP Hou and W Zhou and XR Wang and DS Bai, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27360-27367 (2018). (DOI: 10.1021/acs.jpcc.8b07612) (abstract)
Alkyl Tail Aggregations Break Long-Range Ordering of Ionic Liquids Confined in Subnanometer Pores, JL Ma and QQ Meng and C Chan and Z Li and YH Zhang and J Fan, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27314-27322 (2018). (DOI: 10.1021/acs.jpcc.8b06263) (abstract)
Self-Assembly of Cations in Aqueous Solutions of Multiheaded Cationic Surfactants: All Atom Molecular Dynamics Simulation Studies, A Sharma and BL Bhargava, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 10943-10952 (2018). (DOI: 10.1021/acs.jpcd.8b08911) (abstract)
Maximum Likelihood Analysis of Reaction Coordinates during Solidification in Ni, GD Leines and J Rogal, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 10934-10942 (2018). (DOI: 10.1021/acs.jpcd.8b08718) (abstract)
Near-surface structure and residual stress in as-machined synthetic graphite, B Marz and K Jolley and R Smith and HZ Wu, MATERIALS & DESIGN, 159, 103-116 (2018). (DOI: 10.1016/j.matdes.2018.08.041) (abstract)
Polymer margination in uniform shear flows, V Balasubramanian and C Denniston, SOFT MATTER, 14, 9209-9219 (2018). (DOI: 10.1039/c8sm01445k) (abstract)
Effect of chemical structure on thermo-mechanical properties of epoxy polymers: Comparison of accelerated ReaxFF simulations and experiments, A Vashisth and C Ashraf and CE Bakis and ACT van Duin, POLYMER, 158, 354-363 (2018). (DOI: 10.1016/j.polymer.2018.11.005) (abstract)
Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential, F Maresca and D Dragoni and G Csanyi and N Marzari and WA Curtin, NPJ COMPUTATIONAL MATERIALS, 4, 69 (2018). (DOI: 10.1038/s41524-018-0125-4) (abstract)
ATP-dependent membrane remodeling links EHD1 functions to endocytic recycling, R Deo and MS Kushwah and SC Kamerkar and NY Kadam and S Dar and K Babu and A Srivastava and TJ Pucadyil, NATURE COMMUNICATIONS, 9, 5187 (2018). (DOI: 10.1038/s41467-018-07586-z) (abstract)
Modulating the Chemical Transport Properties of a Transmembrane Antiporter via Alternative Anion Flux, Z Wang and JMJ Swanson and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 16535-16543 (2018). (DOI: 10.1021/jacs.8b07614) (abstract)
Shear-stress relaxation in free-standing polymer films, G George and I Kriuchevskyi and H Meyer and J Baschnagel and JP Wittmer, PHYSICAL REVIEW E, 98, 062502 (2018). (DOI: 10.1103/PhysRevE.98.062502) (abstract)
Dihedral-angle-corrected registry-dependent interlayer potential for multilayer graphene structures, MJ Wen and S Carr and S Fang and E Kaxiras and EB Tadmor, PHYSICAL REVIEW B, 98, 235404 (2018). (DOI: 10.1103/PhysRevB.98.235404) (abstract)
Structural Properties of Aqueous Solutions at the (100) and (101) Goethite Surfaces by Molecular Dynamics Simulation, LJ Criscenti and TA Ho and D Hart, LANGMUIR, 34, 14498-14510 (2018). (DOI: 10.1021/acs.langmuir.8b02612) (abstract)
Role of thermal expansion heterogeneity in the cryogenic rejuvenation of metallic glasses, BS Shang and PF Guan and JL Barrat, JOURNAL OF PHYSICS-MATERIALS, 1, 015001 (2018). (DOI: 10.1088/2515-7639/aad451) (abstract)
Anharmonicity-induced first-order isostructural phase transition of zirconium under pressure, E Stavrou and LH Yang and P Soderlind and D Aberg and HB Radousky and MR Armstrong and JL Belof and M Kunz and E Greenberg and VB Prakapenka and DA Young, PHYSICAL REVIEW B, 98, 220101 (2018). (DOI: 10.1103/PhysRevB.98.220101) (abstract)
Solid-to-super-critical phase change and resulting stress wave during internal laser ablation, Y Li and C Li and WL Yao and XW Wang, JOURNAL OF THERMAL STRESSES, 41, 1364-1379 (2018). (DOI: 10.1080/01495739.2018.1490634) (abstract)
Cryoprotective mechanism of using Ficoll for cell cryopreservation at non-cryogenic temperatures: A molecular dynamics study, YJ Mao and X Han and YW Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 127, 319-325 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.06.142) (abstract)
A three-dimensional phonon energy transport model based on the non dimensional lattice Boltzmann method, Y Su and JH Davidson, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 127, 303-318 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.06.148) (abstract)
Stress-induced hydrogen self-trapping in tungsten, RD Smirnov and SI Krasheninnikov, NUCLEAR FUSION, 58, 126016 (2018). (DOI: 10.1088/1741-4326/aae2c7) (abstract)
Nanocompression of secondary particles of silica aerogel, W Gonc'lves and J Amodeo and J Morthomas and P Chantrenne and M Perez and G Foray and CL Martin, SCRIPTA MATERIALIA, 157, 157-161 (2018). (DOI: 10.1016/j.scriptamat.2018.07.039) (abstract)
Understanding the anomalous thermal behavior of Sigma 3 grain boundaries in a variety of FCC metals, I Chesser and E Holm, SCRIPTA MATERIALIA, 157, 19-23 (2018). (DOI: 10.1016/j.scriptamat.2018.07.011) (abstract)
The role of hydrogen bonding in interaction energy at the interface of conductive polymers and modified graphene-based nanosheets: A reactive molecular dynamics study, G Pishehvarz and H Erfan-Niya and E Zaminpayma, COMPUTATIONAL MATERIALS SCIENCE, 155, 499-523 (2018). (DOI: 10.1016/j.commatsci.2018.08.053) (abstract)
Thermal-pressure effects on energy state of metallic glass Cu50Zr50, MZ Wang and HS Liu and JY Mo and Y Zhang and Z Chen and CH Yin and WM Yang, COMPUTATIONAL MATERIALS SCIENCE, 155, 493-498 (2018). (DOI: 10.1016/j.commatsci.2018.09.018) (abstract)
An efficient Monte Carlo algorithm for determining the minimum energy structures of metallic grain boundaries, AD Banadaki and MA Tschopp and S Patala, COMPUTATIONAL MATERIALS SCIENCE, 155, 466-475 (2018). (DOI: 10.1016/j.commatsci.2018.09.017) (abstract)
Parallelization comparison and optimization of a scale-bridging framework to model Cottrell atmospheres, H Ganesan and C Teijeiro and G Sutmann, COMPUTATIONAL MATERIALS SCIENCE, 155, 439-449 (2018). (DOI: 10.1016/j.commatsci.2018.08.055) (abstract)
New mechanisms of helical dislocation formation via the pinch-off process near a nano-inhomogeneity, Y Cui and ZT Chen and Y Ju, COMPUTATIONAL MATERIALS SCIENCE, 155, 400-409 (2018). (DOI: 10.1016/j.commatsci.2018.08.063) (abstract)
Anisotropy of plasticity and structural transformations under uniaxial tension of iron crystallites, KP Zolnikov and AV Korchuganov and DS Kryzhevich, COMPUTATIONAL MATERIALS SCIENCE, 155, 312-319 (2018). (DOI: 10.1016/j.commatsci.2018.09.004) (abstract)
Local atomic environment and shear banding in metallic glasses, M Tercini and RGD Veiga and A Zuniga, COMPUTATIONAL MATERIALS SCIENCE, 155, 129-135 (2018). (DOI: 10.1016/j.commatsci.2018.08.025) (abstract)
Characterization of radiation damage in TiO2 using molecular dynamics simulations, BJ Cowen and MS El-Genk, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 085005 (2018). (DOI: 10.1088/1361-651X/aae21b) (abstract)
Role of compression metallization in UO2 fission-product energy cascade track: Multiscale electron-phonon analyses, WK Kim and C Melnick and JH Shim and M Kaviany, JOURNAL OF NUCLEAR MATERIALS, 511, 148-163 (2018). (DOI: 10.1016/j.jnucmat.2018.09.005) (abstract)
Investigating the mechanical properties of graphene and silicene and the fracture behavior of pristine and hydrogen functionalized silicene, M Vali and S Safa and D Dideban, JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, 29, 20522-20529 (2018). (DOI: 10.1007/s10854-018-0189-4) (abstract)
Simulation and experimental investigations of thermal degradation of polystyrene under femtosecond laser ablation, YH Huang and MN Wu and CW Song and JJ Zhang and T Sun and L Jiang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 124, 797 (2018). (DOI: 10.1007/s00339-018-2215-z) (abstract)
Quantifying-and-connecting-atomic and crystallographic grain boundary structure using local environment representation and dimensionality reduction techniques, JL Priedeman and CW Rosenbrock and OK Johnson and ER Homer, ACTA MATERIALIA, 161, 431-443 (2018). (DOI: 10.1016/j.actamat.2018.09.011) (abstract)
Amorphous nickel nanophases inducing ferromagnetism in equiatomic Ni-Ti alloy, MR Chellali and SH Nandam and S Li and MH Fawey and E Moreno- Pineda and L Velasco and T Boll and L Pastewka and R Kruk and P Gumbsch and H Hahn, ACTA MATERIALIA, 161, 47-53 (2018). (DOI: 10.1016/j.actamat.2018.09.019) (abstract)
Continuum-scale modeling of helium bubble bursting under plasma-exposed tungsten surfaces, S Blondel and DE Bernholdt and KD Hammond and BD Wirth, NUCLEAR FUSION, 58, 126034 (2018). (DOI: 10.1088/1741-4326/aae8ef) (abstract)
Dissolutive flow in nanochannels: transition between plug-like and Poiseuille-like, Q Miao and QZ Yuan and YP Zhao, MICROFLUIDICS AND NANOFLUIDICS, 22, 141 (2018). (DOI: 10.1007/s10404-018-2146-1) (abstract)
Heat transfer around copper nanoparticle with high superheat in water pool: A molecular dynamics simulation, P Zhang and L Jin and LP Zhou and XZ Du and YP Yang, THERMAL SCIENCE AND ENGINEERING PROGRESS, 8, 509-516 (2018). (DOI: 10.1016/j.tsep.2018.10.008) (abstract)
Trajectory Stratification of Stochastic Dynamics, AR Dinner and JC Mattingly and JOB Tempkin and B van Koten and J Weare, SIAM REVIEW, 60, 909-938 (2018). (DOI: 10.1137/16M1104329) (abstract)
Atomic-Scale Structure and Stress Release Mechanism in Core-Shell Nanoparticles, M Nathanson and K Kanhaiya and A Pryor and JW Miao and H Heinz, ACS NANO, 12, 12296-12304 (2018). (DOI: 10.1021/acsnano.8b06118) (abstract)
Hybrid molecular dynamics-finite element simulations of the elastic behavior of polycrystalline graphene, AR Alian and SA Meguid, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 14, 551-563 (2018). (DOI: 10.1007/s10999-017-9389-y) (abstract)
Molecular Dynamics Simulation Study of Mechanical Effects of Lubrication on a Nanoscale Contact Process, S Stephan and MP Lautenschlaeger and IA Alhafez and MT Horsch and HM Urbassek and H Hasse, TRIBOLOGY LETTERS, 66, 126 (2018). (DOI: 10.1007/s11249-018-1076-0) (abstract)
Parking Garage Bicontinuous Structures of Densely Grafted Layers of Amphiphilic Homopolymers, AA Lazutin and VV Vasilevskaya, POLYMER SCIENCE SERIES C, 60, 56-65 (2018). (DOI: 10.1134/S1811238218020145) (abstract)
Statistical Properties of a Polymer Globule Formed during Collapse with the Irreversible Coalescence of Units, AM Astakhov and SK Nechaev and KE Polovnikov, POLYMER SCIENCE SERIES C, 60, 25-36 (2018). (DOI: 10.1134/S1811238218020017) (abstract)
Multiscale modeling of thermal conductivity of carbon nanotube epoxy nanocomposites, A Vahedi and MHS Lahidjani and S Shakhesi, PHYSICA B-CONDENSED MATTER, 550, 39-46 (2018). (DOI: 10.1016/j.physb.2018.09.017) (abstract)
A Local Parallel Communication Algorithm for Polydisperse Rigid Body Dynamics, S Eibl and U Rude, PARALLEL COMPUTING, 80, 36-48 (2018). (DOI: 10.1016/j.parco.2018.10.002) (abstract)
Thermal transport properties of single-layer black phosphorus from extensive molecular dynamics simulations, K Xu and ZY Fan and JC Zhang and N Wei and T Ala-Nissila, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 085001 (2018). (DOI: 10.1088/1361-651X/aae180) (abstract)
Dislocation mobility and critical stresses at finite temperatures in molecular crystal cyclotetramethylene tetranitramine (beta-HMX), M Khan and A Pal and CR Picu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 085009 (2018). (DOI: 10.1088/1361-651X/aae7c0) (abstract)
Angular-dependent interatomic potential for the binary Ni-Cr system, CA Howells and Y Mishin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 085008 (2018). (DOI: 10.1088/1361-651X/aae400) (abstract)
A molecular dynamics study of atomic configurations of dislocations accompanying twins in crystal growth of Si from melt, ZY Chang and NG Zhou and C Zhang and HY Gong and MH Lin and L Zhou, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 085003 (2018). (DOI: 10.1088/1361-651X/aae330) (abstract)
Surface Stress Effect on Silicon Nanowire Mechanical Behavior: Size and Orientation Dependence, MN Esfahani and BE Alaca, MECHANICS OF MATERIALS, 127, 112-123 (2018). (DOI: 10.1016/j.mechmat.2018.09.004) (abstract)
Evolution of nano-porous structure of aluminium-magnesium alloy during multi-axial tensile deformation: Estimation of stress-strain response and dimension-less aspect ratio, S Kumar, MATERIALS CHEMISTRY AND PHYSICS, 220, 50-57 (2018). (DOI: 10.1016/j.matchemphys.2018.08.063) (abstract)
Influence of surface relaxation on solute atoms positioning within atom probe tomography reconstructions, C Oberdorfer and T Withrow and LJ Yu and K Fisher and EA Marquis and W Windl, MATERIALS CHARACTERIZATION, 146, 324-335 (2018). (DOI: 10.1016/j.matchar.2018.05.014) (abstract)
Mechanical properties of hard-soft block copolymers calculated from coarse-grained molecular dynamics models, M Zhang and ZW Cui and LC Brinson, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 1552-1566 (2018). (DOI: 10.1002/polb.24742) (abstract)
Understanding Conformational Dynamics of Complex Lipid Mixtures Relevant to Biology, R Friedman and S Khalid and C Aponte-Santamaria and E Arutyunova and M Becker and KJ Boyd and M Christensen and JTS Coimbra and S Concilio and C Daday and FJ van Eerden and PA Fernandes and F Grater and D Hakobyan and A Heuer and K Karathanou and F Keller and MJ Lemieux and SJ Marrink and ER May and A Mazumdar and R Naftalin and M Pickholz and S Piotto and P Pohl and P Quinn and MJ Ramos and B Schiott and D Sengupta and L Sessa and S Vanni and T Zeppelin and V Zoni and AN Bondar and C Domene, JOURNAL OF MEMBRANE BIOLOGY, 251, 609-631 (2018). (DOI: 10.1007/s00232-018-0050-y) (abstract)
Molecular dynamics simulations of the rheological properties of graphene-PAO nanofluids, LP Wu and LM Keer and J Lu and BY Song and L Gu, JOURNAL OF MATERIALS SCIENCE, 53, 15969-15976 (2018). (DOI: 10.1007/s10853-018-2756-8) (abstract)
Greater diffusion rate of carbon atoms from nonlinear migration in micro-cell and spatially heterogeneous stable states in FCC iron, J Wang and Q Tao and LM Fu and W Lai and CJ Shen and Z Sun and AD Shan, JOURNAL OF MATERIALS SCIENCE, 53, 15952-15968 (2018). (DOI: 10.1007/s10853-018-2755-9) (abstract)
Development and validation of a meshless 3D material point method for simulating the micro-milling process, S Leroch and SJ Eder and G Ganzenmuller and LJS Murillo and MR Ripoll, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 262, 449-458 (2018). (DOI: 10.1016/j.jmatprotec.2018.07.013) (abstract)
Atomistic Simulation of Mechanical Properties of Au-32 Cluster Peapod Structures: Molecular Dynamics and Density Functional Theory, M Latimi and MG Ahangari and M Jahanshahi, JOURNAL OF ENGINEERING MECHANICS, 144, 04018110 (2018). (DOI: 10.1061/(ASCE)EM.1943-7889.0001541) (abstract)
Atomistic Field Theory for contact electrification of dielectrics, KM Abdelaziz and J Chen and TJ Hieber and ZC Leseman, JOURNAL OF ELECTROSTATICS, 96, 10-15 (2018). (DOI: 10.1016/j.elstat.2018.09.001) (abstract)
Whole powder pattern modelling macros for TOPAS, P Scardi and CL Azanza Ricardo and C Perez-Demydenko and AA Coelho, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 51, 1752-1765 (2018). (DOI: 10.1107/S160057671801289X) (abstract)
Investigation on mechanical performances of grain boundaries in hexagonal boron nitride sheets, QY Ding and N Ding and L Liu and N Li and CML Wu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 149, 262-272 (2018). (DOI: 10.1016/j.ijmecsci.2018.10.003) (abstract)
Size distribution of pores in metal melts at non-equilibrium cavitation and further stretching, and similarity with the spall fracture of solids, PN Mayer and AE Mayer, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 127, 643-657 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.08.053) (abstract)
Molecular dynamics simulation of carbon nanotube-enhanced laser-induced explosive boiling on a free surface of an ultrathin liquid film, YZ Tang and Y He and LX Ma and XG Zhang and J Xue, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 127, 237-243 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.06.152) (abstract)
Crack formation within ceramics via coupled multiscale genome and XFEM predictions under various loading conditions, XY Dong and YC Shin, ENGINEERING FRACTURE MECHANICS, 204, 517-530 (2018). (DOI: 10.1016/j.engfracmech.2018.10.036) (abstract)
A Core-Shell Strategy for Improving Alloy Catalyst Activity for Continual Growth of Hollow Carbon Onions, CG Zhang and K Ma and NQ Zhao and ZH Yuan, CRYSTAL GROWTH & DESIGN, 18, 7470-7480 (2018). (DOI: 10.1021/acs.cgd.8b01249) (abstract)
Effect of precipitate orientation on the twinning deformation in magnesium alloys, HD Fan and YX Zhu and QY Wang, COMPUTATIONAL MATERIALS SCIENCE, 155, 378-382 (2018). (DOI: 10.1016/j.commatsci.2018.09.012) (abstract)
Size-dependent stability of stacking fault tetrahedron in coherent twin boundary bicrystal: Comparisons among Al, Ni, Cu and Ag, LP Wu and WS Yu and SL Hu and SP Shen, COMPUTATIONAL MATERIALS SCIENCE, 155, 256-265 (2018). (DOI: 10.1016/j.commatsci.2018.08.049) (abstract)
Morphology evolution and defect distribution in irradiated graphite from molecular dynamics, J Liu and TX Liang and WS Lai and YJ Liu, COMPUTATIONAL MATERIALS SCIENCE, 155, 246-255 (2018). (DOI: 10.1016/j.commatsci.2018.08.056) (abstract)
Strengthening mechanisms in nanoporous metallic glasses, XL Zhou and LQ Wang and CQ Chen, COMPUTATIONAL MATERIALS SCIENCE, 155, 151-158 (2018). (DOI: 10.1016/j.commatsci.2018.08.040) (abstract)
Structural and mechanical properties of homogeneous solid-liquid interface of Al modelled with COMB3 potential, R Yan and WZ Sun and SD Ma and RL Davidchack and N Di Pasquale and QJ Zhai and T Jing and HB Dong, COMPUTATIONAL MATERIALS SCIENCE, 155, 136-143 (2018). (DOI: 10.1016/j.commatsci.2018.08.035) (abstract)
Atomistic simulation study on the shear behavior of Ag/MgO interface, XQ Fu and LH Liang and YG Wei, COMPUTATIONAL MATERIALS SCIENCE, 155, 116-128 (2018). (DOI: 10.1016/j.commatsci.2018.08.047) (abstract)
Unusual vortex-like atomic motion observed for viscoelasticity in metallic glass, XD Liu and TY Wang and YF Ye and JC Qiao and Y Yang, COMPUTATIONAL MATERIALS SCIENCE, 155, 104-111 (2018). (DOI: 10.1016/j.commatsci.2018.08.043) (abstract)
Aimsgb: An algorithm and open-source python library to generate periodic grain boundary structures, JL Cheng and J Luo and KS Yang, COMPUTATIONAL MATERIALS SCIENCE, 155, 92-103 (2018). (DOI: 10.1016/j.commatsci.2018.08.029) (abstract)
Effect of indentation speed on deformation behaviors of surface modified silicon: A molecular dynamics study, J Chen and JQ Shi and M Zhang and WX Peng and L Fang and K Sun and J Han, COMPUTATIONAL MATERIALS SCIENCE, 155, 1-10 (2018). (DOI: 10.1016/j.commatsci.2018.08.019) (abstract)
Molecular dynamics study of size and cooling rate effects on physical properties of Niobium nanoclusters, S Abdeslam and T Chihi, CHINESE JOURNAL OF PHYSICS, 56, 2710-2717 (2018). (DOI: 10.1016/j.cjph.2018.11.002) (abstract)
Molecular dynamics simulation of bubble nucleation in two-component Lennard-Jones solutions, VG Baidakov and VM Bryukhanov, CHEMICAL PHYSICS LETTERS, 713, 85-90 (2018). (DOI: 10.1016/j.cplett.2018.10.010) (abstract)
An efficient high-throughput grafting procedure for enhancing carbon fiber-to-matrix interactions in composites, DJ Eyckens and F Stojcevski and A Hendlmeier and CL Arnold and JD Randall and MD Perus and L Servinis and TR Gengenbach and B Demir and TR Walsh and LC Henderson, CHEMICAL ENGINEERING JOURNAL, 353, 373-380 (2018). (DOI: 10.1016/j.cej.2018.07.133) (abstract)
Thermal rectification in Y-junction carbon nanotube bundle, A Aiyiti and ZW Zhang and BS Chen and SQ Hu and J Chen and XF Xu and BW Li, CARBON, 140, 673-679 (2018). (DOI: 10.1016/j.carbon.2018.09.002) (abstract)
Thermal conductivity of graphene nanoplatelet/cycloaliphatic epoxy composites: Multiscale modeling, S Chinkanjanarot and JM Tomasi and JA King and GM Odegard, CARBON, 140, 653-663 (2018). (DOI: 10.1016/j.carbon.2018.09.024) (abstract)
Carbon nanothreads from polycyclic aromatic hydrocarbon molecules, PG Demingos and AR Muniz, CARBON, 140, 644-652 (2018). (DOI: 10.1016/j.carbon.2018.09.022) (abstract)
Long triple carbon chains formation by heat treatment of graphene nanoribbon: Molecular dynamics study with revised Brenner potential, AS Sinitsa and IV Lebedeva and AM Popov and AA Knizhnik, CARBON, 140, 543-556 (2018). (DOI: 10.1016/j.carbon.2018.08.022) (abstract)
Orientation-dependent crack-tip blunting and crack propagation in a single crystal BCC iron, SK Paul and S Kumar and S Tarafder, BULLETIN OF MATERIALS SCIENCE, 41, 148 (2018). (DOI: 10.1007/s12034-018-1661-8) (abstract)
Efficient Conduction in Thin Film Transistors Consisting of Colloidal Nanocrystals: Effect of Nanocrystal Geometry, H Wee and JW Yu and JH Ryu and A Ghosh and WB Lee, ADVANCED THEORY AND SIMULATIONS, 1, 1800120 (2018). (DOI: 10.1002/adts.201800120) (abstract)
Diffusion in Ni-Zr Melts: Insights from Statistical Mechanics and Atomistic Modeling, A Kromik and EV Levchenko and C Massobrio and AV Evteev, ADVANCED THEORY AND SIMULATIONS, 1, 1800109 (2018). (DOI: 10.1002/adts.201800109) (abstract)
Fracture Properties of Graphene-Coated Silicon for Photovoltaics, B Javvaji and PR Budarapu and M Paggi and XY Zhuang and T Rabczuk, ADVANCED THEORY AND SIMULATIONS, 1, 1800097 (2018). (DOI: 10.1002/adts.201800097) (abstract)
Common mechanism for controlling polymorph selection during crystallization in supercooled metallic liquids, SM An and R Su and YC Hu and JB Liu and Y Yang and BX Liu and PF Guan, ACTA MATERIALIA, 161, 367-373 (2018). (DOI: 10.1016/j.actamat.2018.09.055) (abstract)
Thermodynamics of solid Sn and Pb-Sn liquid mixtures using molecular dynamics simulations, SA Etesami and MI Baskes and M Laradji and E Asadi, ACTA MATERIALIA, 161, 320-330 (2018). (DOI: 10.1016/j.actamat.2018.09.036) (abstract)
Unveiling the role of super-jogs and dislocation induced atomic- shuffling on controlling plasticity in magnesium, K Srivastava and SI Rao and JA El-Awady, ACTA MATERIALIA, 161, 182-193 (2018). (DOI: 10.1016/j.actamat.2018.09.010) (abstract)
Low-temperature intrinsic plasticity in silicon at small scales, A Merabet and M Texier and C Tromas and S Brochard and L Pizzagalli and L Thilly and J Rabier and A Talneau and YM Le Vaillant and O Thomas and J Godet, ACTA MATERIALIA, 161, 54-60 (2018). (DOI: 10.1016/j.actamat.2018.09.025) (abstract)
Effect of radial heat conduction on effective thermal conductivity of carbon nanotube bundles, JL Wang and YM Song and YF Zhang and YH Hu and H Yin and YF Gu and R Xia and YF Chen, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 61, 1959-1966 (2018). (DOI: 10.1007/s11431-018-9306-8) (abstract)
Defect formation and modulation during patterning supported graphene sheets using focused ion beams, CL Wu and HT Lin and HA Chen and SY Lin and MH Shih and CW Pao, MATERIALS TODAY COMMUNICATIONS, 17, 60-68 (2018). (DOI: 10.1016/j.mtcomm.2018.08.006) (abstract)
Optimizing Nonbonded Interactions of the OPLS Force Field for Aqueous Solutions of Carbohydrates: How to Capture Both Thermodynamics and Dynamics, SH Jamali and T van Westen and OA Moultos and TJH Vlugt, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 6690-6700 (2018). (DOI: 10.1021/acs.jctc.8b00909) (abstract)
Structural Correlations and Percolation in Twisted Perylene Diimides Using a Simple Anisotropic Coarse-Grained Model, AS Bowen and NE Jackson and DR Reid and JJ de Pablo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 6495-6504 (2018). (DOI: 10.1021/acs.jctc.8b00742) (abstract)
DPD Parameters Estimation for Simultaneously Simulating Water-Oil Interfaces and Aqueous Nonionic Surfactants, A Khedr and A Striolo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 6460-6471 (2018). (DOI: 10.1021/acs.jctc.8b00476) (abstract)
Ultra-Coarse-Grained Liquid State Models with Implicit Hydrogen Bonding, J Jin and YN Han and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 6159-6174 (2018). (DOI: 10.1021/acs.jctc.8b00812) (abstract)
Ag-Se phase diagram calculation associating ab - initio molecular dynamics simulation, VB Rajkumar and SW Chen, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 63, 51-60 (2018). (DOI: 10.1016/j.calphad.2018.08.004) (abstract)
Topological Sieving of Rings According to Their Rigidity, S Iubini and E Orlandini and D Michieletto and M Baiesi, ACS MACRO LETTERS, 7, 1408-1412 (2018). (DOI: 10.1021/acsmacrolett.8b00719) (abstract)
Thermal Transport of Graphene Sheets with Fractal Defects, Y Kang and FY Duan and SX Shangguan and YX Zhang and TP Zhou and BC Si, MOLECULES, 23, 3294 (2018). (DOI: 10.3390/molecules23123294) (abstract)
Electric field induced rotation of halogenated organic linkers in isoreticular metal-organic frameworks for nanofluidic applications, S Namsani and AO Yazaydin, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 3, 951-958 (2018). (DOI: 10.1039/c8me00030a) (abstract)
Tailoring of carbon nanotubes for the adsorption of heavy metal ions: molecular dynamics and experimental investigations, P Sahu and AKS Deb and SKM Ali and KT Shenoy and S Mohan, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 3, 917-929 (2018). (DOI: 10.1039/c8me00039e) (abstract)
Viscosity calculation of 1-ethyl-3-methyl-imidazolium chloride ionic liquids based on three-body potential hydrogen bond model, K Jiang and XM Liu and F Huo and K Dong and XC Zhang and XQ Yao, JOURNAL OF MOLECULAR LIQUIDS, 271, 550-556 (2018). (DOI: 10.1016/j.molliq.2018.09.035) (abstract)
Origin of double-peak precipitation hardening in metallic alloys, HD Fan and AHW Ngan and KF Gan and JA El-Awad, INTERNATIONAL JOURNAL OF PLASTICITY, 111, 152-167 (2018). (DOI: 10.1016/j.ijplas.2018.07.016) (abstract)
Nanodroplets at Membranes Create Tight-Lipped Membrane Necks via Negative Line Tension, V Satarifard and A Grafmuller and R Lipowsky, ACS NANO, 12, 12424-12435 (2018). (DOI: 10.1021/acsnano.8b06634) (abstract)
Combining Experiment and Theory To Unravel the Mechanism of Two- Electron Oxygen Reduction at a Selective and Active Co-catalyst, VJ Bukas and HW Kim and R Sengpiel and K Knudsen and J Voss and BD McCloskey and AC Luntz, ACS CATALYSIS, 8, 11940-11951 (2018). (DOI: 10.1021/acscatal.8b02813) (abstract)
Rubber elasticity of realizable ideal networks, M Toda and H Morita, AIP ADVANCES, 8, 125005 (2018). (DOI: 10.1063/1.5061686) (abstract)
Mechanical properties of bi- and poly-crystalline ice, PQ Cao and JY Wu and ZS Zhang and B Fang and L Peng and TS Li and TJH Vlugt and FL Ning, AIP ADVANCES, 8, 125108 (2018). (DOI: 10.1063/1.5042725) (abstract)
Molecular dynamics simulation on notch sensitivity of nanocrystalline Cu, HJ Wu and S Tong and JQ Zhou and F Zhang and BT Yang, MICRO & NANO LETTERS, 13, 1724-1727 (2018). (DOI: 10.1049/mnl.2018.5365) (abstract)
R-curve Evaluation of Copper and Nickel Single Crystals Using Atomistic Simulations, XR Zhuo and JH Kim and HG Beom, CRYSTALS, 8, 441 (2018). (DOI: 10.3390/cryst8120441) (abstract)
Molecular Dynamics Simulation of Nanoscale Abrasive Wear of Polycrystalline Silicon, PZ Zhu and R Li and HY Gong, CRYSTALS, 8, 463 (2018). (DOI: 10.3390/cryst8120463) (abstract)
Influence of the Crystal Surface on the Austenitic and Martensitic Phase Transition in Pure Iron, J Meiser and HM Urbassek, CRYSTALS, 8, 469 (2018). (DOI: 10.3390/cryst8120469) (abstract)
The Mechanical Properties of Defective Graphyne, ST Lei and Q Cao and X Geng and Y Yang and S Liu and Q Peng, CRYSTALS, 8, 465 (2018). (DOI: 10.3390/cryst8120465) (abstract)
The Instability Criterion for Bicrystal at Nanoscale, L Yuan and CL Xu and JW Zhang and DB Shan and B Guo, METALS, 8, 986 (2018). (DOI: 10.3390/met8120986) (abstract)
Extra low friction coefficient caused by the formation of a solid-like layer: A new lubrication mechanism found through molecular simulation of the lubrication of MoS2 nanoslits, JH Li and YD Zhu and YM Zhang and QW Gao and W Zhu and XH Lu and YJ Shi, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 26, 2412-2419 (2018). (DOI: 10.1016/j.cjche.2018.02.027) (abstract)
Initial Relative Position Influencing Self-Assembly of a Black Phosphorus Ribbon on a CNT, J Cao and YX Wang and J Shi and JR Chai and K Cai, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 19, 4085 (2018). (DOI: 10.3390/ijms19124085) (abstract)
Investigation of Nanocutting Characteristics of Off-Axis 4H-SiC Substrate by Molecular Dynamics, MC Wang and FL Zhu and YX Xu and S Liu, APPLIED SCIENCES-BASEL, 8, 2380 (2018). (DOI: 10.3390/app8122380) (abstract)
Unraveling the Effect of Material Properties and Geometrical Factors on Ballistic Penetration Energy of Nanoscale Thin Films, ZX Meng and S Keten, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 85, 121004 (2018). (DOI: 10.1115/1.4041041) (abstract)
Effects of moisture ingress on the bond between carbon fiber and epoxy resin investigated with molecular dynamics simulation, YR Xiao and GJ Xian, POLYMER COMPOSITES, 39, E2074-E2083 (2018). (DOI: 10.1002/pc.24459) (abstract)
Numerical Molecular Dynamics Simulation of the Fracture of a Ti-Al Intermetallic Nanocrystal, SP Kiselev, DOKLADY PHYSICS, 63, 499-502 (2018). (DOI: 10.1134/S1028335818120091) (abstract)
Sensitive Five-Fold Local Symmetry to Kinetic Energy of Depositing Atoms in Cu-Zr Thin Film Growth, L Xie and HJ An and Q Peng and Q Qin and Y Zhang, MATERIALS, 11, 2548 (2018). (DOI: 10.3390/ma11122548) (abstract)
Molecular Dynamics Simulation of Structural Signals of Shear-Band Formation in Zr46Cu46Al8 Metallic Glasses, SD Feng and KKC Chan and L Zhao and LM Wang and RP Liu, MATERIALS, 11, 2564 (2018). (DOI: 10.3390/ma11122564) (abstract)
Theoretical Investigation of Equilibrium Properties of the Yukawa Fluid in a Wide Range of Parameters, VV Reshetniak and AN Starostin and AV Filippov, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 127, 1153-1164 (2018). (DOI: 10.1134/S1063776118100072) (abstract)
Response of graphene reinforced concrete to the external compressive load: A multiscale approach, M Ahmadi and R Ansari and S Rouhi, STRUCTURAL CONCRETE, 19, 1702-1712 (2018). (DOI: 10.1002/suco.201700199) (abstract)
How do Nucleotides Adsorb Onto Clays?, U Pedreira-Segade and JH Hao and A Razafitianamaharavo and M Pelletier and V Marry and S Le Crom and LJ Michot and I Daniel, LIFE-BASEL, 8, 59 (2018). (DOI: 10.3390/life8040059) (abstract)
Colossal grain growth yields single-crystal metal foils by contact-free annealing, S Jin and M Huang and Y Kwon and LN Zhang and BW Li and S Oh and JC Dong and D Luo and M Biswal and BV Cunning and PV Bakharev and I Moon and WJ Yoo and DC Camacho-Mojica and YJ Kim and SH Lee and B Wang and WK Seong and M Saxena and F Ding and HJ Shin and RS Ruoff, SCIENCE, 362, 1021-+ (2018). (DOI: 10.1126/science.aao3373) (abstract)
Prediction of fluid slip in cylindrical nanopores using equilibrium molecular simulations, A Sam and R Hartkamp and SK Kannam and SP Sathian, NANOTECHNOLOGY, 29, 485404 (2018). (DOI: 10.1088/1361-6528/aae0bd) (abstract)
Investigating bio-rejuvenation mechanisms in asphalt binder via laboratory experiments and molecular dynamics simulation, M Zadshir and DJ Oldham and S Hosseinnezhad and EH Fini, CONSTRUCTION AND BUILDING MATERIALS, 190, 392-402 (2018). (DOI: 10.1016/j.conbuildmat.2018.09.137) (abstract)
Structure and dynamics of water confined in nanoporous carbon, YZ He and K Nomura and RK Kalia and A Nakano and P Vashishta, PHYSICAL REVIEW MATERIALS, 2, 115605 (2018). (DOI: 10.1103/PhysRevMaterials.2.115605) (abstract)
Thermal fluctuations of dislocations reveal the interplay between their core energy and long-range elasticity, PA Geslin and D Rodney, PHYSICAL REVIEW B, 98, 174115 (2018). (DOI: 10.1103/PhysRevB.98.174115) (abstract)
Role of Molecular Disorder on the Reactivity of RDX, M Sakano and B Hamilton and MM Islam and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27032-27043 (2018). (DOI: 10.1021/acs.jpcc.8b06509) (abstract)
Dynamical insights into the mechanism of a droplet detachment from a fiber, N Ojaghlou and HV Tafreshi and D Bratko and A Luzar, SOFT MATTER, 14 (2018). (DOI: 10.1039/c8sm01257a) (abstract)
Mechanics and nanovoid nucleation dynamics: effects of polar functionality in glassy polymer networks, RM Elder and TR Long and ED Bain and JL Lenhart and TW Sirk, SOFT MATTER, 14 (2018). (DOI: 10.1039/c8sm01483c) (abstract)
Topologically close-packed characteristic of amorphous tantalum, ZZ Wu and YF Mo and L Lang and AB Yu and Q Xie and RS Liu and Z Tian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 28088-28104 (2018). (DOI: 10.1039/c8cp05897k) (abstract)
Shock wave propagation, plasticity, and void collapse in open-cell nanoporous Ta, JF Tang and JC Xiao and L Deng and W Li and XM Zhang and L Wang and SF Xiao and HQ Deng and WY Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 28039-28048 (2018). (DOI: 10.1039/c8cp05126g) (abstract)
Alternating electric field-induced ion current rectification and electroosmotic pump in ultranarrow charged carbon nanocones, W Li and WS Wang and QG Hou and YG Yan and CL Dai and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 27910-27916 (2018). (DOI: 10.1039/c8cp05285a) (abstract)
Moire-templated strain patterning in transition-metal dichalcogenides and application in twisted bilayer MoS2, SZ Zhu and HT Johnson, NANOSCALE, 10, 20689-20701 (2018). (DOI: 10.1039/c8nr06269b) (abstract)
Length-dependent dual-mechanism-controlled failure modes in silver penta-twinned nanowires, TS Liang and DJ Zhou and ZH Wu and PP Shi and XY Chen, NANOSCALE, 10, 20565-20577 (2018). (DOI: 10.1039/c8nr03507e) (abstract)
Could Mesophases Play a Role in the Nucleation and Polymorph Selection of Zeolites?, A Kumar and AH Nguyen and R Okumu and TD Shepherd and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 16071-16086 (2018). (DOI: 10.1021/jacs.8b06664) (abstract)
Surface compressive and softening effect on deformation mode transition in Ni-Nb metallic glassy thin films: A molecular dynamics study, LY Chen and QP Cao and H Zhang and XD Wang and DX Zhang and JZ Jiang, JOURNAL OF APPLIED PHYSICS, 124, 205304 (2018). (DOI: 10.1063/1.5061726) (abstract)
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Shear band broadening in simulated glasses, DD Alix-Williams and ML Falk, PHYSICAL REVIEW E, 98, 053002 (2018). (DOI: 10.1103/PhysRevE.98.053002) (abstract)
Heterogeneity governs diameter-dependent toughness and strength in SiC nanowires, F Elahi and L Ma and ZM Hossain, PHYSICAL REVIEW B, 98, 174111 (2018). (DOI: 10.1103/PhysRevB.98.174111) (abstract)
Molecular Simulation of Thermoplastic Polyurethanes under Large Compressive Deformation, SZ Zhu and N Lempesis and PJ In't Veld and GC Rutledge, MACROMOLECULES, 51, 9306-9316 (2018). (DOI: 10.1021/acs.macromol.8b01922) (abstract)
Correlation between Ionic Mobility and Microstructure in Block Copolymers. A Coarse-Grained Modeling Study, MS Alshammasi and FA Escobedo, MACROMOLECULES, 51, 9213-9221 (2018). (DOI: 10.1021/acs.macromol.8b01488) (abstract)
Droplets on Slippery Lubricant-Infused Porous Surfaces: A Macroscale to Nanoscale Perspective, QN Pham and SW Zhang and K Montazeri and Y Won, LANGMUIR, 34, 14439-14447 (2018). (DOI: 10.1021/acs.langmuir.8b02765) (abstract)
Nanoscale Study of Bubble Nucleation on a Cavity Substrate Using Molecular Dynamics Simulation, YJ Chen and JF Li and B Yu and DL Sun and Y Zou and DX Han, LANGMUIR, 34, 14234-14248 (2018). (DOI: 10.1021/acs.langmuir.8b03044) (abstract)
Quasidiscontinuous change of the density correlation length at the fragile-to-strong transition in a bulk-metallic-glass forming melt, SV Sukhomlinov and MH Muser, PHYSICAL REVIEW MATERIALS, 2, 115604 (2018). (DOI: 10.1103/PhysRevMaterials.2.115604) (abstract)
Geometries of edge and mixed dislocations in bcc Fe from first- principles calculations, MR Fellinger and AMZ Tan and LG Hector and DR Trinkle, PHYSICAL REVIEW MATERIALS, 2, 113605 (2018). (DOI: 10.1103/PhysRevMaterials.2.113605) (abstract)
Mechanics of the folding of a nanotube, M Li and H Li and F Li and Z Kang and X Meng, NANOTECHNOLOGY, 29, 475602 (2018). (DOI: 10.1088/1361-6528/aaddc3) (abstract)
A machine learning approach to model solute grain boundary segregation, L Huber and R Hadian and B Grabowski and J Neugebauer, NPJ COMPUTATIONAL MATERIALS, 4, 64 (2018). (DOI: 10.1038/s41524-018-0122-7) (abstract)
Energy landscape underlying spontaneous insertion and folding of an alpha-helical transmembrane protein into a bilayer, W Lu and NP Schafer and PG Wolynes, NATURE COMMUNICATIONS, 9, 4949 (2018). (DOI: 10.1038/s41467-018-07320-9) (abstract)
Analysis of deformation behaviour of Al-Ni-Co thin film coated aluminium during nano-indentation: a molecular dynamics study, KV Reddy and S Pal, MOLECULAR SIMULATION, 44, 1393-1401 (2018). (DOI: 10.1080/08927022.2018.1511904) (abstract)
Graphene Nanoribbons with Atomically Sharp Edges Produced by AFM Induced Self-Folding, JS Chang and S Kim and HJ Sung and J Yeon and KJ Chang and XQ Li and S Kim, SMALL, 14, 1803386 (2018). (DOI: 10.1002/smll.201803386) (abstract)
Diffusion and interaction mechanism of rejuvenating agent with virgin and recycled asphalt binder: a molecular dynamics study, GJ Xu and H Wang, MOLECULAR SIMULATION, 44, 1433-1443 (2018). (DOI: 10.1080/08927022.2018.1515483) (abstract)
Molecular dynamics study of deformation mechanisms of poly(vinyl alcohol) hydrogel, LX Shi and Q Han, MOLECULAR SIMULATION, 44, 1363-1370 (2018). (DOI: 10.1080/08927022.2018.1506120) (abstract)
Influence of Chain Length and Branching on the Structure of Functionalized Gold Nanoparticles, AK Giri and E Spohr, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 26739-26747 (2018). (DOI: 10.1021/acs.jpcc.8b08590) (abstract)
Nanoscale Two-Phase Flow of Methane and Water in Shale Inorganic Matrix, B Liu and C Qi and XB Zhao and GL Teng and L Zhao and HX Zheng and KY Zhan and JQ Shi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 26671-26679 (2018). (DOI: 10.1021/acs.jpcc.8b06780) (abstract)
Dissipative Particle Dynamics Simulation on Vesicles Self-Assembly Controlled by Terminal Groups, MH Wang and S Pei and TM Fang and YG Yan and JF Xu and J Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 10607-10614 (2018). (DOI: 10.1021/acs.jpcb.8b07567) (abstract)
Molecular Dynamics Simulations of Lithium-Doped Ionic-Liquid Electrolytes, P Ray and A Balducci and B Kirchner, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 10535-10547 (2018). (DOI: 10.1021/acs.jpcb.8b06022) (abstract)
The excess electron in polymer nanocomposites, F Saiz and N Quirke, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 27528-27538 (2018). (DOI: 10.1039/c8cp04741c) (abstract)
Independence between friction and velocity distribution in fluids subjected to severe shearing and confinement, A Porras-Vazquez and L Martinie and P Vergne and N Fillot, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 27280-27293 (2018). (DOI: 10.1039/c8cp04620d) (abstract)
Vapor phase synthesized poly(3,4-ethylenedioxy- thiophene)-trifluoromethanesulfonate as a transparent conductor material, R Brooke and JF Franco-Gonzalez and K Wijeratne and E Pavlopoulou and D Galliani and XJ Liu and R Valiollahi and IV Zozoulenko and X Crispin, JOURNAL OF MATERIALS CHEMISTRY A, 6, 21304-21312 (2018). (DOI: 10.1039/c8ta04744h) (abstract)
Molecular layers in thin supported films exhibit the same scaling as the bulk between slow relaxation and vibrational dynamics, M Becchi and A Giuntoli and D Leporini, SOFT MATTER, 14, 8814-8820 (2018). (DOI: 10.1039/c8sm01891j) (abstract)
Unusual conformations of semiflexible ring polymers confined in two parallel surfaces, XL Zhou and L Liu and JM Chen and LX Zhang, POLYMER, 157, 180-189 (2018). (DOI: 10.1016/j.polymer.2018.10.039) (abstract)
Massive replica exchange Monte Carlo algorithm: a tool to access high pressure thermodynamics of hard systems, E Basurto and C Haro-Perez and CA Vargas and G Odriozola, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 27490-27500 (2018). (DOI: 10.1039/c8cp03727b) (abstract)
Water desorption from rapidly-heated metal oxide surfaces-first principles, molecular dynamics, and the Temkin isotherm, JMD Lane and K Leung and AP Thompson and ME Cuneo, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 465002 (2018). (DOI: 10.1088/1361-648X/aae4af) (abstract)
Magnetization and microstructures of dipolar soft sphere ferrofluid under shear flow: A non-equilibrium molecular dynamics study, Q Liu and MF Daqaq and G Li, JOURNAL OF APPLIED PHYSICS, 124, 195109 (2018). (DOI: 10.1063/1.5051437) (abstract)
Boundary Lubrication Mechanisms for High-Performance Friction Modifiers, XL He and J Lu and M Desanker and AM Invergo and TL Lohr and N Ren and FE Lockwood and TJ Marks and YW Chung and QJ Wang, ACS APPLIED MATERIALS & INTERFACES, 10, 40203-40211 (2018). (DOI: 10.1021/acsami.8b11075) (abstract)
Evaporation of Water on Suspended Graphene: Suppressing the Effect of Physically Heterogeneous Surfaces, M Foroutan and SM Fatemi and F Esmaeilian and VF Naeini, LANGMUIR, 34, 14085-14095 (2018). (DOI: 10.1021/acs.langmuir.8b03120) (abstract)
Role of disconnections in mobility of the austenite-ferrite interphase boundary in Fe, PK Tripathi and SK Maurya and S Bhowmick, PHYSICAL REVIEW MATERIALS, 2, 113403 (2018). (DOI: 10.1103/PhysRevMaterials.2.113403) (abstract)
A reliable approach for calculating thermophysical properties of liquid using molecular dynamics simulations, SA Mirmohammadi and LM Shen and YX Gan, CHEMICAL PHYSICS LETTERS, 712, 44-53 (2018). (DOI: 10.1016/j.cplett.2018.09.048) (abstract)
Shockwave generates < 100 > dislocation loops in bcc iron, Q Peng and FJ Meng and YZ Yang and CY Lu and HQ Deng and LM Wang and S De and F Gao, NATURE COMMUNICATIONS, 9, 4880 (2018). (DOI: 10.1038/s41467-018-07102-3) (abstract)
A Dynamically Stabilized Single-Nickel Electrocatalyst for Selective Reduction of Oxygen to Hydrogen Peroxide, TT Wang and ZM Zeng and LY Cao and Z Li and XF Hu and B An and C Wang and WB Lin, CHEMISTRY-A EUROPEAN JOURNAL, 24, 17011-17018 (2018). (DOI: 10.1002/chem.201804312) (abstract)
Variation of glass transition temperature of Al90Sm10 metallic glass under pressurized cooling, S Mishra and S Pal, JOURNAL OF NON- CRYSTALLINE SOLIDS, 500, 249-259 (2018). (DOI: 10.1016/j.jnoncrysol.2018.08.006) (abstract)
Molecular dynamics simulations of P2O5-Fe2O3-FeO-Na2O glasses, P Goj and P Stoch, JOURNAL OF NON-CRYSTALLINE SOLIDS, 500, 70-77 (2018). (DOI: 10.1016/j.jnoncrysol.2018.06.018) (abstract)
Molecular Dynamics Studies on Pressure-Induced Structural Change of Poly(4-methyl-1-pentene) Melts, K Hagita and Y Senda, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 87, 114803 (2018). (DOI: 10.7566/JPSJ.87.114803) (abstract)
Polymer Simulations of Heteromorphic Chromatin Predict the 3D Folding of Complex Genomic Loci, A Buckle and CA Brackley and S Boyle and D Marenduzzo and N Gilbert, MOLECULAR CELL, 72, 786-+ (2018). (DOI: 10.1016/j.molcel.2018.09.016) (abstract)
Accuracy, Transferability, and Efficiency of Coarse-Grained Models of Molecular Liquids, MG Guenza and M Dinpajooh and J McCarty and IY Lyubimov, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 10257-10278 (2018). (DOI: 10.1021/acs.jpcb.8b06687) (abstract)
Molecular dynamics and density functional study of the structure of hairy particles at a hard wall, M Borowko and W Rzysko and S Sokolowski and O Pizio, JOURNAL OF MOLECULAR LIQUIDS, 270, 191-202 (2018). (DOI: 10.1016/j.molliq.2017.11.146) (abstract)
Rejuvenation by weakening the medium range order in Zr46Cu46Al8 metallic glass with pressure preloading: A molecular dynamics simulation study, SD Feng and KC Chan and L Zhao and SP Pan and L Qi and LM Wang and RP Liu, MATERIALS & DESIGN, 158, 248-255 (2018). (DOI: 10.1016/j.matdes.2018.08.040) (abstract)
Molecular Dynamics Simulations of Aluminum Foams under Tension: Influence of Oxidation, N Gunkelmann and EM Bringa and Y Rosandi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 26243-26250 (2018). (DOI: 10.1021/acs.jpcc.8b07146) (abstract)
Enhancing and Impeding Heterogeneous Ice Nucleation through Nanogrooves, C Li and R Tao and S Luo and X Gao and K Zhang and ZG Li, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 25992-25998 (2018). (DOI: 10.1021/acs.jpcc.8b07779) (abstract)
Computational Study of NaVOPO4 Polymorphs as Cathode Materials for Na- Ion Batteries: Diffusion, Electronic Properties, and Cation-Doping Behavior, PA Aparicio and JA Dawson and MS Islam and NH de Leeuw, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 25829-25836 (2018). (DOI: 10.1021/acs.jpcc.8b07797) (abstract)
Dynamic mechanical behaviors of calcium silicate hydrate under shock compression loading using molecular dynamics simulation, WH Lin and C Zhang and J Fu and H Xin, JOURNAL OF NON-CRYSTALLINE SOLIDS, 500, 482-486 (2018). (DOI: 10.1016/j.jnoncrysol.2018.09.007) (abstract)
Structural transformations and mechanical properties of porous glasses under compressive loading, NV Priezjev and MA Makeev, JOURNAL OF NON- CRYSTALLINE SOLIDS, 500, 1-10 (2018). (DOI: 10.1016/j.jnoncrysol.2018.04.008) (abstract)
Understanding membrane fouling by oil-in-water emulsion via experiments and molecular dynamics simulations, MB Tanis-Kanbur and S Velioglu and HJ Tanudjaja and X Hu and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 566, 140-150 (2018). (DOI: 10.1016/j.memsci.2018.08.067) (abstract)
Polyamides with phosphaphenanthrene skeleton and substituted triphenylamine for gas separation membranes, V Padmanabhan, JOURNAL OF MEMBRANE SCIENCE, 566, 129-139 (2018). (DOI: 10.1016/j.memsci.2018.08.064) (abstract)
Overlap of swift heavy ion tracks in Al2O3, RA Rymzhanov and N Medvedev and AE Volkov and JH O'Connell and VA Skuratov, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 435, 121-125 (2018). (DOI: 10.1016/j.nimb.2017.11.014) (abstract)
Asymmetric alloy formation at the Fe-on-Ti and Ti-on-Fe interfaces, J Balogh and P Sule and L Bujdoso and ZE Horvath and D Kaptas and A Kovacs and DG Merkel and A Nakanishi and S Sajti and L Bottyan, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 455001 (2018). (DOI: 10.1088/1361-648X/aae508) (abstract)
Parameter-free predictions of the viscoelastic response of glassy polymers from non-affine lattice dynamics, VV Palyulin and C Ness and R Milkus and RM Elder and TW Sirk and A Zaccone, SOFT MATTER, 14, 8475-8482 (2018). (DOI: 10.1039/c8sm01468j) (abstract)
Plastic deformation of a permanently bonded network: Stress relaxation by pleats, S Ganguly and D Das and J Horbach and P Sollich and S Karmakar and S Sengupta, JOURNAL OF CHEMICAL PHYSICS, 149, 184503 (2018). (DOI: 10.1063/1.5051312) (abstract)
Molecular dynamics of partially confined Lennard-Jones gases: Velocity autocorrelation function, mean squared displacement, and collective excitations, K Ghosh and CV Krishnamurthy, PHYSICAL REVIEW E, 98, 052115 (2018). (DOI: 10.1103/PhysRevE.98.052115) (abstract)
Reduction of thermal conductivity in silicene nanomesh: insights from coherent and incoherent phonon transport, L Cui and SQ Shi and Z Li and GS Wei and XZ Du, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 27169-27175 (2018). (DOI: 10.1039/c8cp03993c) (abstract)
Mechanistic understanding of intergranular cracking in NCM cathode material: mesoscale simulation with three-dimensional microstructure, K Min and E Cho, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 27115-27124 (2018). (DOI: 10.1039/c8cp04927k) (abstract)
In situ formation of spherical MoS2 nanoparticles for ultra-low friction, KM Hou and MM Han and XH Liu and JQ Wang and YZ He and SR Yang, NANOSCALE, 10, 19979-19986 (2018). (DOI: 10.1039/c8nr06503a) (abstract)
Design of phosphorene/graphene heterojunctions for high and tunable interfacial thermal conductance, XJ Liu and JF Gao and G Zhang and YW Zhang, NANOSCALE, 10, 19854-19862 (2018). (DOI: 10.1039/c8nr06110f) (abstract)
Role of Associative Charging in the Entropy-Energy Balance of Polyelectrolyte Complexes, VS Rathee and H Sidky and BJ Sikora and JK Whitmer, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 15319-15328 (2018). (DOI: 10.1021/jacs.8b08649) (abstract)
Dissipative particle dynamics simulations of tri-block co-polymer and water: Phase diagram validation and microstructure identification, H Droghetti and I Pagonabarraga and P Carbone and P Asinari and D Marchisio, JOURNAL OF CHEMICAL PHYSICS, 149, 184903 (2018). (DOI: 10.1063/1.5049641) (abstract)
Compression and shear behavior of ultrathin coated nanoporous gold: A molecular dynamics study, YO Yildiz and M Kirca, JOURNAL OF APPLIED PHYSICS, 124, 184301 (2018). (DOI: 10.1063/1.5041340) (abstract)
Poroelasticity of Methane-Loaded Mature and Immature Kerogen from Molecular Simulations, A Obliger and PL Valdenaire and N Capit and FJ Ulm and RJM Pellenq and JM Leyssale, LANGMUIR, 34, 13766-13780 (2018). (DOI: 10.1021/acs.langmuir.8b02534) (abstract)
Molecular Simulation of MoS2 Exfoliation, GQ Zhou and P Rajak and S Susarla and PM Ajayan and RK Kalia and A Nakano and P Vashishta, SCIENTIFIC REPORTS, 8, 16761 (2018). (DOI: 10.1038/s41598-018-35008-z) (abstract)
Physical foundation and consistent formulation of atomic-level fluxes in transport processes, YP Chen and A Diaz, PHYSICAL REVIEW E, 98, 052113 (2018). (DOI: 10.1103/PhysRevE.98.052113) (abstract)
Morphological Response of a Spherical Polyelectrolyte Brush to Solvent Quality and Electrostatic Interaction Strength, QH Hao and G Xia and B Miao and HG Tan and XH Niu and LY Liu, MACROMOLECULES, 51, 8513-8521 (2018). (DOI: 10.1021/acs.macromol.8b01466) (abstract)
Monte Carlo Algorithm Based on Internal Bridging Moves for the Atomistic Simulation of Thiophene Oligomers and Polymers, FD Tsourtou and SD Peroukidis and LD Peristeras and VG Mavrantzas, MACROMOLECULES, 51, 8406-8423 (2018). (DOI: 10.1021/acs.macromol.8b01344) (abstract)
Electronic Structure of Polymer Dielectrics: The Role of Chemical and Morphological Complexity, LH Chen and R Batra and R Ranganathan and G Sotzing and Y Cao and R Ramprasad, CHEMISTRY OF MATERIALS, 30, 7699-7706 (2018). (DOI: 10.1021/acs.chemmater.8b02997) (abstract)
Adsorption of Organic Molecules on Onion-like Carbons: Insights on the Formation of Interstellar Hydrocarbons, HA Qi and S Picaud and M Devel and EW Liang and Z Wang, ASTROPHYSICAL JOURNAL, 867, 133 (2018). (DOI: 10.3847/1538-4357/aae4e4) (abstract)
Thermal transport crossover from crystalline to partial-crystalline partial-liquid state, YG Zhou and SY Xiong and XL Zhang and S Volz and M Hu, NATURE COMMUNICATIONS, 9, 4712 (2018). (DOI: 10.1038/s41467-018-07027-x) (abstract)
Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations, M Hellstrom and M Ceriotti and J Behler, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 10158-10171 (2018). (DOI: 10.1021/acs.jpcb.8b06433) (abstract)
Mechanism behind the Unusually High Conductivities of High Concentrated Sodium Ion Glyme-Based Electrolytes, SRG Kankanamge and K Li and KD Fulfer and P Du and R Jorn and R Kumar and DG Kuroda, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 25237-25246 (2018). (DOI: 10.1021/acs.jpcc.8b06991) (abstract)
Twinning-assisted void initiation and crack evolution in Cu thin film: An in situ TEM and molecular dynamics study, ZD Kou and YQ Yang and LX Yang and B Huang and X Luo, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 737, 336-340 (2018). (DOI: 10.1016/j.msea.2018.09.069) (abstract)
Dimerization of Polycyclic Aromatic Hydrocarbon Molecules and Radicals under Flame Conditions, Q Mao and DY Hou and KH Luo and XQ You, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 8701-8708 (2018). (DOI: 10.1021/acs.jpca.8b07102) (abstract)
Grain Boundary Softening: A Potential Mechanism for Lithium Metal Penetration through Stiff Solid Electrolytes, S Yu and DJ Siegel, ACS APPLIED MATERIALS & INTERFACES, 10, 38151-38158 (2018). (DOI: 10.1021/acsami.8b17223) (abstract)
Interfacial barriers to gas transport in zeolites: distinguishing internal and external resistances, RC Dutta and SK Bhatia, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 26386-26395 (2018). (DOI: 10.1039/c8cp05834b) (abstract)
Developing a Coarse-Grained Model for 1-Alkyl-3-methylimidazolium Chloride Ionic Liquids, JH Tong and YD Guo and F Huo and XD Xie and HY He and N von Solms and XD Liang and SJ Zhang, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 57, 15206-15215 (2018). (DOI: 10.1021/acs.iecr.8b03665) (abstract)
Molecular simulation of the high temperature phase behaviour of alpha- unsubstituted sexithiophene, FD Tsourtou and EN Skountzos and SD Peroukidis and VG Mavrantzas, SOFT MATTER, 14 (2018). (DOI: 10.1039/c8sm01492b) (abstract)
Identifying structural changes with unsupervised machine learning methods, N Walker and KM Tam and B Novak and M Jarrell, PHYSICAL REVIEW E, 98, 053305 (2018). (DOI: 10.1103/PhysRevE.98.053305) (abstract)
Effect of shape and friction on the packing and flow of granular materials, KM Salerno and DS Bolintineanu and GS Grest and JB Lechman and SJ Plimpton and I Srivastava and LE Silbert, PHYSICAL REVIEW E, 98, 050901 (2018). (DOI: 10.1103/PhysRevE.98.050901) (abstract)
A nanoscale study of the negative strain rate dependency of the strength of metallic glasses by molecular dynamics simulations, LQ Yang and JT Fan and VB Nam and T Rabczuk, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 26552-26557 (2018). (DOI: 10.1039/c8cp05557b) (abstract)
Surface morphologies of spherical polyelectrolyte brushes induced by trivalent salt ions, QH Hao and G Xia and HG Tan and EQ Chen and S Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 26542-26551 (2018). (DOI: 10.1039/c8cp04235g) (abstract)
The quantum mechanics-based polarizable force field for water simulations, S Naserifar and WA Goddard, JOURNAL OF CHEMICAL PHYSICS, 149, 174502 (2018). (DOI: 10.1063/1.5042658) (abstract)
Growth of beryllium thin films on beryllium (0001) surface: Influence of incident energy and incident angle by molecular dynamics simulation, XG Zhu and YP Lu, JOURNAL OF APPLIED PHYSICS, 124, 175304 (2018). (DOI: 10.1063/1.5051716) (abstract)
Investigation of Si/3C-SiC interface properties using classical molecular dynamics, A Samanta and I Grinberg, JOURNAL OF APPLIED PHYSICS, 124, 175110 (2018). (DOI: 10.1063/1.5042203) (abstract)
Solvothermal liquefaction of alkali lignin to obtain a high yield of aromatic monomers while suppressing solvent consumption, A Riaz and D Verma and H Zeb and JH Lee and JC Kim and SK Kwak and J Kim, GREEN CHEMISTRY, 20, 4957-4974 (2018). (DOI: 10.1039/c8gc02460j) (abstract)
Dynamic magnetic response of a ferrofluid in a static uniform magnetic field, TM Batrudinov and YE Nekhoroshkova and EI Paramonov and VS Zverev and EA Elfimova and AO Ivanov and PJ Camp, PHYSICAL REVIEW E, 98, 052602 (2018). (DOI: 10.1103/PhysRevE.98.052602) (abstract)
Implicit glass model for simulation of crystal nucleation for glass- ceramics, ME McKenzie and S Goyal and T Loeffler and L Cai and I Dutta and DE Baker and JC Mauro, NPJ COMPUTATIONAL MATERIALS, 4, 59 (2018). (DOI: 10.1038/s41524-018-0116-5) (abstract)
Unique Structures and Vibrational Spectra of Protic Ionic Liquids Confined in TiO2 Slits: The Role of Interfacial Hydrogen Bonds, ZY Dai and LL Shi and LH Lu and YH Sun and XH Lu, LANGMUIR, 34, 13449-13458 (2018). (DOI: 10.1021/acs.langmuir.8b02527) (abstract)
An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems, XWW Zhou and ME Foster and RB Sills, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 2420-2431 (2018). (DOI: 10.1002/jcc.25573) (abstract)
Abnormal grain coarsening mechanism in conical nickel, QH Fang and L Li and X Wang and J Li and L Jiang, JOURNAL OF ALLOYS AND COMPOUNDS, 768, 613-617 (2018). (DOI: 10.1016/j.jallcom.2018.07.270) (abstract)
Mechanics of disordered auxetic metamaterials, M Hanifpour and CF Petersen and MJ Alava and S Zapperi, EUROPEAN PHYSICAL JOURNAL B, 91, 271 (2018). (DOI: 10.1140/epjb/e2018-90073-1) (abstract)
Multiscale Simulation of the Interaction and Adsorption of Ions on a Hydrophobic Graphene Surface, LH Chen and YA Guo and ZJ Xu and XN Yang, CHEMPHYSCHEM, 19, 2954-2960 (2018). (DOI: 10.1002/cphc.201800428) (abstract)
Size effect of thermal conductivity in monolayer graphene, RX Su and X Zhang, APPLIED THERMAL ENGINEERING, 144, 488-494 (2018). (DOI: 10.1016/j.applthermaleng.2018.08.062) (abstract)
Ultrafast Pulsed Laser Induced Nanocrystal Transformation in Colloidal Plasmonic Vesicles, MR Karim and XY Li and PY Kang and J Randrianalisoa and D Ranathunga and S Nielsen and ZP Qin and D Qian, ADVANCED OPTICAL MATERIALS, 6, 1800726 (2018). (DOI: 10.1002/adom.201800726) (abstract)
Local atomic structures of amorphous Pd80Si20 alloys and their configuration heredity in the rapid solidification, YH Deng and DD Wen and Y Li and J Liu and P Peng, PHILOSOPHICAL MAGAZINE, 98, 2861-2877 (2018). (DOI: 10.1080/14786435.2018.1510188) (abstract)
Boson Peak Decouples from Elasticity in Glasses with Low Connectivity, A Giuntoli and D Leporini, PHYSICAL REVIEW LETTERS, 121, 185502 (2018). (DOI: 10.1103/PhysRevLett.121.185502) (abstract)
Moire Valleytronics: Realizing Dense Arrays of Topological Helical Channels, C Hu and V Michaud-Rioux and W Yao and H Guo, PHYSICAL REVIEW LETTERS, 121, 186403 (2018). (DOI: 10.1103/PhysRevLett.121.186403) (abstract)
Influence of confinement on flow and lubrication properties of a salt model ionic liquid investigated with molecular dynamics, M Dasic and I Stankovic and K Gkagkas, EUROPEAN PHYSICAL JOURNAL E, 41, 130 (2018). (DOI: 10.1140/epje/i2018-11740-6) (abstract)
Elastic and failure properties of carbon nanocones using molecular dynamics simulation, A Narjabadifam and F Vakili-Tahami and M Zehsaz, FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 26, 777-789 (2018). (DOI: 10.1080/1536383X.2018.1500462) (abstract)
Molecular dynamics simulation of cylindrical Richtmyer-Meshkov instability, ZH Wu and SH Huang and JC Ding and WR Wang and XS Luo, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 61, 114712 (2018). (DOI: 10.1007/s11433-018-9252-0) (abstract)
Propagation and dissipation of elasto-plastic stress waves in two dimensional ordered granular media, RF Waymel and EH Wang and A Awasthi and PH Geubelle and J Lambros, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 120, 117-131 (2018). (DOI: 10.1016/j.jmps.2017.11.007) (abstract)
Spreading and orientation of silver nano-drops over a flat graphene substrate: An atomistic investigation, S Kumar, CARBON, 138, 26-41 (2018). (DOI: 10.1016/j.carbon.2018.05.057) (abstract)
Interplay of confinement and density on the heat transfer characteristics of nanoscale-confined gas, R Rabani and G Heidarinejad and J Harting and E Shirani, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 126, 331-341 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.05.028) (abstract)
Dissociation behavior of water molecules on defect-free and defective rutile TiO2 (101) surfaces, S Malali and M Foroutan, APPLIED SURFACE SCIENCE, 457, 295-302 (2018). (DOI: 10.1016/j.apsusc.2018.06.275) (abstract)
Structural and chemical insights into thermal transport for strained functionalised graphene: a molecular dynamics study, A Verma and A Parashar, MATERIALS RESEARCH EXPRESS, 5, 115605 (2018). (DOI: 10.1088/2053-1591/aade36) (abstract)
Mechanical strength in hierarchically polycrystalline graphene with dislocation arrays-embedded grains, ZD Han and Q Shi and H Gong and ZS Zhang and JY Wu, MATERIALS RESEARCH EXPRESS, 5, 115019 (2018). (DOI: 10.1088/2053-1591/aadde0) (abstract)
Atomistic Simulations of Length-Scale Effect of Bioinspired Brittle- Matrix Nanocomposite Models, S Mathiazhagan and S Anup, JOURNAL OF ENGINEERING MECHANICS, 144, 04018104 (2018). (DOI: 10.1061/(ASCE)EM.1943-7889.0001533) (abstract)
Phonon Transport of Zigzag/Armchair Graphene Superlattice Nanoribbons, JJ Liu and Y Liu and YH Jing and YF Gao and JQ Zhao and B Ouyang, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 39, 125 (2018). (DOI: 10.1007/s10765-018-2448-2) (abstract)
Primary radiation damage on displacement cascades in UO2, ThO2 and (U0.5Th0.5)O-2, MJ Rahman and MWD Cooper and B Szpunar and JA Szpunar, COMPUTATIONAL MATERIALS SCIENCE, 154, 508-516 (2018). (DOI: 10.1016/j.commatsci.2018.08.024) (abstract)
A nanoscale rolling actuator system driven by strain gradient fields, PJ Chen and S Lv and Y Li and J Peng and CJ Wu and YG Yang, COMPUTATIONAL MATERIALS SCIENCE, 154, 380-392 (2018). (DOI: 10.1016/j.commatsci.2018.08.014) (abstract)
New interatomic potential for simulation of pure magnesium and magnesium hydrides, DE Smirnova and SV Starikov and AM Vlasova, COMPUTATIONAL MATERIALS SCIENCE, 154, 295-302 (2018). (DOI: 10.1016/j.commatsci.2018.07.051) (abstract)
Tensile and nanoindentation deformation of amorphous/crystalline nanolaminates: Effects of layer thickness and interface type, WR Jian and L Wang and XH Yao and SN Luo, COMPUTATIONAL MATERIALS SCIENCE, 154, 225-233 (2018). (DOI: 10.1016/j.commatsci.2018.07.054) (abstract)
Misfit dislocation networks in semi-coherent miscible phase boundaries: An example for U-Zr interfaces, EY Chen and R Dingreville and C Deo, COMPUTATIONAL MATERIALS SCIENCE, 154, 194-203 (2018). (DOI: 10.1016/j.commatsci.2018.07.065) (abstract)
Atomistic modeling of the orientation-dependent pseudoelasticity in NiTi: Tension, compression, and bending, P Srinivasan and L Nicola and A Simone, COMPUTATIONAL MATERIALS SCIENCE, 154, 25-36 (2018). (DOI: 10.1016/j.commatsci.2018.07.028) (abstract)
Thermal annealing of graphite oxide under high pressure: An experimental and computational study, AF da Silva and AM Christmann and TMH Costa and AR Muniz and NM Balzaretti, CARBON, 139, 1035-1047 (2018). (DOI: 10.1016/j.carbon.2018.08.006) (abstract)
The threshold displacement energy of buckminsterfullerene C-60 and formation of the endohedral defect fullerene He@C-59, MH Stockett and M Wolf and M Gatchell and HT Schmidt and H Zettergren and H Cederquist, CARBON, 139, 906-912 (2018). (DOI: 10.1016/j.carbon.2018.07.073) (abstract)
On the mechanical properties of novamene: A fully atomistic molecular dynamics and DFT investigation, EF Oliveira and PAD Autreto and CF Woellner and DS Galvao, CARBON, 139, 782-788 (2018). (DOI: 10.1016/j.carbon.2018.07.038) (abstract)
Coil-to-globule transition of thermo-responsive gamma-substituted poly (epsilon-caprolactone) in water: A molecular dynamics simulation study, A Koochaki and MR Moghbeli and SJ Nikkhah, CURRENT APPLIED PHYSICS, 18, 1313-1319 (2018). (DOI: 10.1016/j.cap.2018.07.011) (abstract)
Density Measurement and Atomic Structure Simulation of Metastable Liquid Ti-Ni Alloys, PF Zou and HP Wang and SJ Yang and L Hu and B Wei, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 49A, 5488-5496 (2018). (DOI: 10.1007/s11661-018-4877-8) (abstract)
Description of phase transitions through accumulation of point defects: UN, UO2 and UC, S Starikov and M Korneva, JOURNAL OF NUCLEAR MATERIALS, 510, 373-381 (2018). (DOI: 10.1016/j.jnucmat.2018.08.025) (abstract)
Effect of fission generated defects and porosity on thermo-mechanical properties of thorium dioxide, MJ Rahman and B Szpunar and JA Szpunar, JOURNAL OF NUCLEAR MATERIALS, 510, 19-26 (2018). (DOI: 10.1016/j.jnucmat.2018.07.049) (abstract)
Understanding thermally-activated glide of 1/2 < 110 >{110} screw dislocations in UO2 - A molecular dynamics analysis, AV Lunev and SV Starikov and TN Aliev and VI Tseplyaev, INTERNATIONAL JOURNAL OF PLASTICITY, 110, 294-305 (2018). (DOI: 10.1016/j.ijplas.2018.07.003) (abstract)
Energy accommodation under non-equilibrium conditions for aluminum- inert gas systems, T Mane and P Bhat and V Yang and DS Sundaram, SURFACE SCIENCE, 677, 135-148 (2018). (DOI: 10.1016/j.susc.2018.05.011) (abstract)
Diffusion and adsorption of Au and Pt adatoms on ideal and missing row reconstructed surfaces of Au(110): DFT and EAM calculations, I Matrane and M Mazroui and Y Boughaleb, SURFACE SCIENCE, 677, 83-89 (2018). (DOI: 10.1016/j.susc.2018.06.003) (abstract)
A Molecular Dynamic Study on Nonlinear Vibration Behaviors of Fe Nanowires, ZQ Zheng and ER Lie and N Dine and X Xu, INTERNATIONAL JOURNAL OF COMPUTATIONAL METHODS, 15, 1850067 (2018). (DOI: 10.1142/S0219876218500676) (abstract)
Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations, DP Dong and WW Zhang and A Barnett and JB Lu and ACT van Duin and V Molinero and D Bedrov, POLYMERS, 10, 1289 (2018). (DOI: 10.3390/polym10111289) (abstract)
Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics, J Tranchida and SJ Plimpton and P Thibaudeau and AP Thompson, JOURNAL OF COMPUTATIONAL PHYSICS, 372, 406-425 (2018). (DOI: 10.1016/j.jcp.2018.06.042) (abstract)
Escaping Atom Types in Force Fields Using Direct Chemical Perception, DL Mobley and CC Bannan and A Rizzi and CI Bayly and JD Chodera and VT Lim and NM Lim and KA Beauchamp and DR Slochower and MR Shirts and MK Gilson and PK Eastman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 6076-6092 (2018). (DOI: 10.1021/acs.jctc.8b00640) (abstract)
Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane, M Stroet and B Caron and KM Visscher and DP Geerke and AK Malde and AE Mark, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 5834-5845 (2018). (DOI: 10.1021/acs.jctc.8b00768) (abstract)
The influence of short-range structures on atomic caging in glass- forming Cu-Zr-Al melts, KK Wong and HW Kan and R Mole and DH Yu and SM Chathoth, INTERMETALLICS, 102, 114-119 (2018). (DOI: 10.1016/j.intermet.2018.09.009) (abstract)
Atomistic simulations of PdTi high-temperature shape-memory alloys, WS Ko and JB Jeon, INTERMETALLICS, 102, 46-57 (2018). (DOI: 10.1016/j.intermet.2018.08.013) (abstract)
Molecular dynamics study of the influence of solvents on the structure and mechanical properties of poly(vinyl alcohol) gels, LX Shi and Q Han, JOURNAL OF MOLECULAR MODELING, 24, 325 (2018). (DOI: 10.1007/s00894-018-3850-1) (abstract)
Mechanisms underlying the shape effect on nano-piezoelectricity, RJ Wang and CY Wang and YT Feng and C Tang, NANO ENERGY, 53, 906-915 (2018). (DOI: 10.1016/j.nanoen.2018.09.031) (abstract)
Student cluster competition 2017, Team University of Texas at Austin/Texas State University: Reproducing vectorization of the Tersoff multi-body potential on the Intel Skylake and NVIDIA V100 architectures, J Sullivan and C Weir and A Reichert and RT Evans and WC Proctor and N Thorne, PARALLEL COMPUTING, 79, 30-35 (2018). (DOI: 10.1016/j.parco.2018.08.003) (abstract)
Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals, C Li and AG Shtukenberg and DJ Carter and XY Cui and I Olson and AL Rohl and JD Gale and P Raiteri and B Kahr, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 25085-25091 (2018). (DOI: 10.1021/acs.jpcc.8b08261) (abstract)
Multiscale modeling of transgranular short crack growth during fatigue in polycrystalline metals, JX Mao and DY Hu and FC Meng and X Zhou and J Song and RQ Wang, INTERNATIONAL JOURNAL OF FATIGUE, 116, 648-658 (2018). (DOI: 10.1016/j.ijfatigue.2018.07.017) (abstract)
Stability of the Gyroid Phase in Rod-Coil Systems via Thermodynamic Integration with Molecular Dynamics, C Nowak and FA Escobedo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 5984-5991 (2018). (DOI: 10.1021/acs.jctc.8b00419) (abstract)
Chirality transitions and transport properties of individual few-walled carbon nanotubes as revealed by in situ TEM probing, DM Tang and DG Kvashnin and O Cretu and Y Nemoto and F Uesugi and M Takeguchi and X Zhou and FC Hsia and C Liu and PB Sorokin and N Kawamoto and M Mitome and HM Cheng and D Golberg and Y Bando, ULTRAMICROSCOPY, 194, 108-116 (2018). (DOI: 10.1016/j.ultramic.2018.07.012) (abstract)
Nanoindentation and nanoscratching of a ferrite/austenite iron bi- crystal: An atomistic study, AT AlMotasem and M Posselt and J Bergstrom, TRIBOLOGY INTERNATIONAL, 127, 231-239 (2018). (DOI: 10.1016/j.triboint.2018.06.017) (abstract)
The plausibility of < c plus a > dislocation slip on {-12-11} planes in Mg, JD Zhang and Y Zhang and JA El-Awady and YZ Tang, SCRIPTA MATERIALIA, 156, 19-22 (2018). (DOI: 10.1016/j.scriptamat.2018.07.007) (abstract)
An evaluation of the failure modes transition and the Christensen ductile/brittle failure theory using molecular dynamics, R Christensen and Z Li and HJ Gao, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20180361 (2018). (DOI: 10.1098/rspa.2018.0361) (abstract)
Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study, P Sestak and M Friak and D Holec and M Vsianska and M Sob, NANOMATERIALS, 8, 873 (2018). (DOI: 10.3390/nano8110873) (abstract)
Mechanical, Electrical, and Crystallographic Property Dynamics of Bent and Strained Ge/Si Core-Shell Nanowires As Revealed by in situ Transmission Electron Microscopy, C Zhang and DG Kvashnin and L Bourgeois and JFS Fernando and K Firestein and PB Sorokin and N Fukata and D Golberg, NANO LETTERS, 18, 7238-7246 (2018). (DOI: 10.1021/acs.nanolett.8b03398) (abstract)
Hydration Thermodynamics of Non-Polar Aromatic Hydrocarbons: Comparison of Implicit and Explicit Solvation Models, H Lee and HK Lim and H Kim, MOLECULES, 23, 2927 (2018). (DOI: 10.3390/molecules23112927) (abstract)
Atomistic Simulations of Pure Tin Based on a New Modified Embedded-Atom Method Interatomic Potential, WS Ko and DH Kim and YJ Kwon and MH Lee, METALS, 8, 900 (2018). (DOI: 10.3390/met8110900) (abstract)
Multiscale modelling of thermal conductivity of carbon nanotube paraffin nanocomposites, A Vahedi and MHS Lahidjani and S Shakhesi, MATERIALS RESEARCH EXPRESS, 5, 115026 (2018). (DOI: 10.1088/2053-1591/aade72) (abstract)
Phase Transformation, Twinning, and Detwinning of NiTi Shape-Memory Alloy Subject to a Shock Wave Based on Molecular-Dynamics Simulation, M Wang and SY Jiang and YQ Zhang, MATERIALS, 11, 2334 (2018). (DOI: 10.3390/ma11112334) (abstract)
Argon clustering in silicon under low-energy irradiation: Molecular dynamics simulation with different Ar-Si potentials, AA Sycheva and EN Voronina and TV Rakhimova and AT Rakhimov, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 36, 061303 (2018). (DOI: 10.1116/1.5050325) (abstract)
Phase field crystal modeling of grain boundary structures and growth in polycrystalline graphene, JY Li and B Ni and T Zhang and HJ Gao, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 120, 36-48 (2018). (DOI: 10.1016/j.jmps.2017.12.013) (abstract)
Lattice Thermal Conductivity Calculation of Sb2Te3 using Molecular Dynamics Simulations, I Jeong and YG Yoon, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 73, 1541-1545 (2018). (DOI: 10.3938/jkps.73.1541) (abstract)
Effect of N-doping on hard carbon nano-balls as anode for Li-ion battery: improved hydrothermal synthesis and volume expansion study, A Agrawal and K Biswas and SK Srivastava and S Ghosh, JOURNAL OF SOLID STATE ELECTROCHEMISTRY, 22, 3443-3455 (2018). (DOI: 10.1007/s10008-018-4044-6) (abstract)
Mechanical Properties Obtained by Indentation of Hollow Pd Nanoparticles, FJ Valencia and RI Gonzalez and H Vega and C Ruestes and J Rogan and JA Valdivia and EM Bringa and M Kiwi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 25035-25042 (2018). (DOI: 10.1021/acs.jpcc.8b07242) (abstract)
Effect of irradiation and irradiation defects on the mobility of Sigma 5 symmetric tilt grain boundaries in iron: An atomistic study, XY Wang and N Gao and B Xu and YN Wang and GG Shu and CL Li and W Liu, JOURNAL OF NUCLEAR MATERIALS, 510, 568-574 (2018). (DOI: 10.1016/j.jnucmat.2018.07.020) (abstract)
Atomistic study of hydrogen behavior around dislocations in alpha iron, T Lu and YP Xu and XD Pan and HS Zhou and F Ding and ZS Yang and GJ Niu and GN Luo and XC Li and F Gao, JOURNAL OF NUCLEAR MATERIALS, 510, 219-228 (2018). (DOI: 10.1016/j.jnucmat.2018.08.018) (abstract)
Radiation tolerance of nickel-graphene nanocomposite with disordered graphene, H Huang and XB Tang and FD Chen and J Liu and XY Sun and LL Ji, JOURNAL OF NUCLEAR MATERIALS, 510, 1-9 (2018). (DOI: 10.1016/j.jnucmat.2018.07.051) (abstract)
Comparing short-range and medium-range ordering in Cu-Zr and Ni-Zr metallic glasses - Correlation between structure and glass form ability, M Ghaemi and R Tavakoli and A Foroughi, JOURNAL OF NON- CRYSTALLINE SOLIDS, 499, 227-236 (2018). (DOI: 10.1016/j.jnoncrysol.2018.07.038) (abstract)
Plasticization behavior in polymers of intrinsic microporosity (PIM-1): A simulation study from combined Monte Carlo and molecular dynamics, G Kupgan and AG Demidov and CM Colina, JOURNAL OF MEMBRANE SCIENCE, 565, 95-103 (2018). (DOI: 10.1016/j.memsci.2018.08.004) (abstract)
A molecular dynamics study on the biased propagation of intergranular fracture found in copper STGB, H Chung and M Cho, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 32, 5351-5361 (2018). (DOI: 10.1007/s12206-018-1034-7) (abstract)
Region selectivity of nanometer scale crystallization behavior in metallic glass, S Guo and M Wang and YY Zhang and X Lin and WD Huang, JOURNAL OF MATERIALS SCIENCE, 53, 15643-15649 (2018). (DOI: 10.1007/s10853-018-2653-1) (abstract)
Parameterization of a coarse-grained model of cholesterol with point- dipole electrostatics, P Siani and H Khandelia and M Orsi and LG Dias, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 32, 1259-1271 (2018). (DOI: 10.1007/s10822-018-0164-4) (abstract)
Template-Guided Protein Structure Prediction and Using Optimized Folding Landscape Force Fields, MC Chen and XC Lin and W Lu and NP Schafer and JN Onuchic and PG Wolynes, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 6102-6116 (2018). (DOI: 10.1021/acs.jctc.8b00683) (abstract)
Shear Viscosity Computed from the Finite-Size Effects of Self- Diffusivity in Equilibrium Molecular Dynamics, SH Jamali and R Hartkamp and C Bardas and J Sohl and TJH Vlugt and OA Moultos, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 5959-5968 (2018). (DOI: 10.1021/acs.jctc.8b00625) (abstract)
A computational model for the simulation of dry granular materials, EMB Campello, INTERNATIONAL JOURNAL OF NON-LINEAR MECHANICS, 106, 89-107 (2018). (DOI: 10.1016/j.ijnonlinmec.2018.08.010) (abstract)
Thermal Vibration-Induced Rotation of Nano-Wheel: A Molecular Dynamics Study, HY Duan and J Shi and K Cai and QH Qin, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 19, 3513 (2018). (DOI: 10.3390/ijms19113513) (abstract)
A continuum-atomistic multi-scale technique for nonlinear behavior of nano-materials, AR Khoei and AR Sameti and YN Kazerooni, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 148, 191-208 (2018). (DOI: 10.1016/j.ijmecsci.2018.08.012) (abstract)
Dislocation based plasticity in the case of nanoindentation, K Zhao and AE Mayer and JY He and ZL Zhang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 148, 158-173 (2018). (DOI: 10.1016/j.ijmecsci.2018.08.038) (abstract)
A molecular dynamics study on thermal and rheological properties of BNNS-epoxy nanocomposites, Z Liu and JH Li and C Zhou and WH Zhu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 126, 353-362 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.05.149) (abstract)
An investigation on vapor condensation on nanopillar array surfaces by molecular dynamics simulation, DB Huang and XJ Quan and P Cheng, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 98, 232-238 (2018). (DOI: 10.1016/j.icheatmasstransfer.2018.08.020) (abstract)
Molecular dynamic study on crossover of equilibrium time of conduction for silicon/silicon and silicon/silicon carbide pairs on nanoscale, XH Nie and L Zhao and S Deng and Y Zhang, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 98, 85-95 (2018). (DOI: 10.1016/j.icheatmasstransfer.2018.08.015) (abstract)
Atomic study on the interaction between superlattice screw dislocation and gamma-Ni precipitate in gamma '-Ni3Al intermetallics, H Kondo and M Wakeda and I Watanabe, INTERMETALLICS, 102, 1-5 (2018). (DOI: 10.1016/j.intermet.2018.08.008) (abstract)
Silicon Oxycarbide-Derived Carbon as Potentia NO2 Gas Sensor: A First Principles' Study, NB Liao and HM Zhou and BR Zheng and W Xue, IEEE ELECTRON DEVICE LETTERS, 39, 1760-1763 (2018). (DOI: 10.1109/LED.2018.2869158) (abstract)
Molecular Dynamics Simulation of Primary Damage in beta-Li2TiO3, M Suhail and B Puliyeri and P Chaudhuri and R Annabattula and N Swaminathan, FUSION ENGINEERING AND DESIGN, 136, 914-919 (2018). (DOI: 10.1016/j.fusengdes.2018.04.035) (abstract)
Displacement of nanofluids in silica nanopores: influenced by wettability of nanoparticles and oil components, X Wang and SB Xiao and ZL Zhang and JY He, ENVIRONMENTAL SCIENCE-NANO, 5, 2641-2650 (2018). (DOI: 10.1039/c8en00704g) (abstract)
Oscillating Electric Field Effects on Adsorption of the Methane-Water System on Kaolinite Surface, YD Wang and B Liao and ZY Kong and ZG Sun and L Qiu and DS Wang, ENERGY & FUELS, 32, 11440-11451 (2018). (DOI: 10.1021/acs.energyfuels.8b02961) (abstract)
Molecular Dynamics Simulations of the Crystallization Process of n-Alkane Mixtures and the Resulting Thermal Conductivity, Y Zeng and JM Khodadadi, ENERGY & FUELS, 32, 11253-11260 (2018). (DOI: 10.1021/acs.energyfuels.8b02500) (abstract)
The thermodynamics and kinetics of iodine vacancies in the hybrid perovskite methylammonium lead iodide, D Barboni and RA De Souza, ENERGY & ENVIRONMENTAL SCIENCE, 11, 3266-3274 (2018). (DOI: 10.1039/c8ee01697f) (abstract)
Friction and wear reduction via tuning nanoparticle shape under low humidity conditions: A nonequilibrium molecular dynamics simulation, JQ Shi and L Fang and K Sun, COMPUTATIONAL MATERIALS SCIENCE, 154, 499-507 (2018). (DOI: 10.1016/j.commatsci.2018.06.043) (abstract)
The effect of layer thickness ratio on the plastic deformation mechanisms of nanoindented Ti/TiN nanolayered composite, W Yang and G Ayoub and I Salehinia and B Mansoor and H Zbib, COMPUTATIONAL MATERIALS SCIENCE, 154, 488-498 (2018). (DOI: 10.1016/j.commatsci.2018.08.021) (abstract)
Molecular dynamics investigation of void evolution dynamics in single crystal iron at extreme strain rates, S Rawat and PM Raole, COMPUTATIONAL MATERIALS SCIENCE, 154, 393-404 (2018). (DOI: 10.1016/j.commatsci.2018.08.010) (abstract)
A combined BCA-MD method with adaptive volume to simulate high-energy atomic-collision cascades in solids under irradiation, CJ Ortiz, COMPUTATIONAL MATERIALS SCIENCE, 154, 325-334 (2018). (DOI: 10.1016/j.commatsci.2018.07.058) (abstract)
Study on failure mechanism of Cu-polyethylene-Cu sandwich structure by molecular dynamics simulation, CY Meng and LJ Liao and CG Huang, COMPUTATIONAL MATERIALS SCIENCE, 154, 315-324 (2018). (DOI: 10.1016/j.commatsci.2018.08.011) (abstract)
Unusual temperature dependence of the solid-liquid interfacial free energy in the Cu-Zr system, JJ Hoyt and S Raman and N Ma and M Asta, COMPUTATIONAL MATERIALS SCIENCE, 154, 303-308 (2018). (DOI: 10.1016/j.commatsci.2018.07.050) (abstract)
Understanding the structural, mechanical, thermal, and electronic properties of MgCa bulk metallic glasses by molecular dynamics simulation and density functional theory calculation, SP Ju and CC Yang, COMPUTATIONAL MATERIALS SCIENCE, 154, 256-265 (2018). (DOI: 10.1016/j.commatsci.2018.08.007) (abstract)
Hyperdynamics accelerated concurrent atomistic-continuum model for developing crack propagation models in elastic crystalline materials, S Chakraborty and S Ghosh, COMPUTATIONAL MATERIALS SCIENCE, 154, 212-224 (2018). (DOI: 10.1016/j.commatsci.2018.07.064) (abstract)
An atomic perspective on twin transmission in magnesium, Z Li and B Xu and W Liu, COMPUTATIONAL MATERIALS SCIENCE, 154, 147-151 (2018). (DOI: 10.1016/j.commatsci.2018.07.046) (abstract)
Rotational behavior of a nanoring protected by argon, J Shi and YH Li and AQ Wang and K Cai, COMPUTATIONAL MATERIALS SCIENCE, 154, 132-137 (2018). (DOI: 10.1016/j.commatsci.2018.07.045) (abstract)
Design and mechanical characterization of a novel carbon-based hybrid foam: A molecular dynamics study, U Degirmenci and M Kirca, COMPUTATIONAL MATERIALS SCIENCE, 154, 122-131 (2018). (DOI: 10.1016/j.commatsci.2018.06.039) (abstract)
A two-class rotation transmission nanobearing driven by gigahertz rotary nanomotor, W Qiu and J Shi and Z Cao and JC Zhang and N Wei, COMPUTATIONAL MATERIALS SCIENCE, 154, 97-105 (2018). (DOI: 10.1016/j.commatsci.2018.07.030) (abstract)
A reactive molecular dynamics simulation study to the disintegration of PVDF and its composite under the impact of a single silicon-oxygen cluster, B Yuan and FL Zeng and C Peng and YS Wang, COMPUTATIONAL MATERIALS SCIENCE, 154, 14-24 (2018). (DOI: 10.1016/j.commatsci.2018.07.033) (abstract)
Molecular dynamics simulations of single grain pure aluminum in a vice fixture for nanomanufacturing applications, DR Garcia and ZB Zhang and BS Linke and HM Urbassek, CIRP JOURNAL OF MANUFACTURING SCIENCE AND TECHNOLOGY, 23, 91-97 (2018). (DOI: 10.1016/j.cirpj.2018.07.005) (abstract)
Unidirectional rotation of circles driven by chiral active particles, JM Chen and XL Zhou and LX Zhang, CHINESE PHYSICS B, 27, 118701 (2018). (DOI: 10.1088/1674-1056/27/11/118701) (abstract)
Mechanical behaviors of T-carbon: A molecular dynamics study, LC Bai and PP Sun and B Liu and ZS Liu and K Zhou, CARBON, 138, 357-362 (2018). (DOI: 10.1016/j.carbon.2018.07.046) (abstract)
An order reduction method for single-walled carbon nanotubes with multi-vacancy defects, RB Hudson and A Sinha, CARBON, 138, 81-89 (2018). (DOI: 10.1016/j.carbon.2018.05.037) (abstract)
Diamond nanothread-based 2D and 3D materials: Diamond nanomeshes and nanofoams, JFRV Silveira and AR Muniz, CARBON, 139, 789-800 (2018). (DOI: 10.1016/j.carbon.2018.07.021) (abstract)
Tuning micro-wrinkled graphene films for stretchable conductors of controllable electrical conductivity, CF Feng and ZF Yi and LF Dumee and FH She and Z Peng and WM Gao and LX Kong, CARBON, 139, 672-679 (2018). (DOI: 10.1016/j.carbon.2018.07.016) (abstract)
Reducing lattice thermal conductivity in schwarzites via engineering the hybridized phonon modes, ZW Zhang and SQ Hu and T Nakayama and J Chen and BW Li, CARBON, 139, 289-298 (2018). (DOI: 10.1016/j.carbon.2018.06.057) (abstract)
Mesoscopic friction and network morphology control the mechanics and processing of carbon nanotube yarns, YZ Wang and H Xu and G Drozdov and T Dumitrica, CARBON, 139, 94-104 (2018). (DOI: 10.1016/j.carbon.2018.06.043) (abstract)
Lattice thermal transport in superhard hexagonal diamond and wurtzite boron nitride: A comparative study with cubic diamond and cubic boron nitride, P Chakraborty and GP Xiong and L Cao and Y Wang, CARBON, 139, 85-93 (2018). (DOI: 10.1016/j.carbon.2018.06.025) (abstract)
Impacts of environments on nanoscale wear behavior of graphene: Edge passivation vs. substrate pinning, YZ Qi and J Liu and YL Dong and XQ Feng and QY Li, CARBON, 139, 59-66 (2018). (DOI: 10.1016/j.carbon.2018.06.029) (abstract)
MD-based estimates of enhanced load transfer in graphene/metal nanocomposites through Ni coating, A Montazeri and B Panahi, APPLIED SURFACE SCIENCE, 457, 1072-1080 (2018). (DOI: 10.1016/j.apsusc.2018.07.038) (abstract)
Adhesion Behavior between Multilayer Graphene and Semiconductor Substrates, Q Zhang and X Ma and YL Zhao, APPLIED SCIENCES-BASEL, 8, 2107 (2018). (DOI: 10.3390/app8112107) (abstract)
Load drop and hardness drop during nanoindentation on single-crystal copper investigated by molecular dynamics, L Deng and QT Liu and XY Wang and JJ Li, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 124, 743 (2018). (DOI: 10.1007/s00339-018-2146-8) (abstract)
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The frictional energy dissipation and interfacial heat conduction in the sliding interface, ZY Wei and YJ Kan and Y Zhang and YF Chen, AIP ADVANCES, 8, 115321 (2018). (DOI: 10.1063/1.5054876) (abstract)
Structure formation of a quenched single polyethylene chain with different force fields in united atom molecular dynamics simulations, K Hagita and S Fujiwara and N Iwaoka, AIP ADVANCES, 8, 115108 (2018). (DOI: 10.1063/1.5063438) (abstract)
Shape Dependence of Resistance Force Exerted on an Obstacle Placed in a Gravity-Driven Granular Silo Flow, H Katsuragi and KA Reddy and K Endo, AICHE JOURNAL, 64, 3849-3856 (2018). (DOI: 10.1002/aic.16205) (abstract)
Deformation twinning of ultrahigh strength aluminum nanowire, SH Kim and HK Kim and JH Seo and DM Whang and JP Ahn and JC Lee, ACTA MATERIALIA, 160, 14-21 (2018). (DOI: 10.1016/j.actamat.2018.08.047) (abstract)
Graphene Foam: Hole-Flake Network for Uniaxial Supercompression and Recovery Behavior, DX Pan and C Wang and XJ Wang, ACS NANO, 12, 11491-11502 (2018). (DOI: 10.1021/acsnano.8b06558) (abstract)
van der Waals Graphene Kirigami Heterostructure for Strain-Controlled Therma Transparency, Y Gao and BX Xu, ACS NANO, 12, 11254-11262 (2018). (DOI: 10.1021/acsnano.8b05868) (abstract)
Computational and Experimental Investigation of Janus-like Monolayers on Ultrasmall Noble Metal Nanoparticles, SN Merz and ZJ Farrell and J Pearring and E Hoover and M Kester and SA Egorov and DL Green and KH DuBay, ACS NANO, 12, 11031-11040 (2018). (DOI: 10.1021/acsnano.8b05188) (abstract)
Surface modification of materials using laser-oriented nanostructuring, NV Kamanina and SV Likhomanova and YA Zubtsova and PV Kuzhakov and MA Zimnukhov and PY Vasil'ev and VI Studenov, JOURNAL OF OPTICAL TECHNOLOGY, 85, 722-728 (2018). (DOI: 10.1364/JOT.85.000722) (abstract)
Anisotropic evolution of damaged carbons of a mechanically polished diamond surface in low-temperature annealing, X Cheng and WJ Zong, DIAMOND AND RELATED MATERIALS, 90, 7-17 (2018). (DOI: 10.1016/j.diamond.2018.09.028) (abstract)
Translocation of Charged Polymers through a Nanopore in Monovalent and Divalent Salt Solutions: A Scaling Study Exploring over the Entire Driving Force Regimes, PY Hsiao, POLYMERS, 10, 1229 (2018). (DOI: 10.3390/polym10111229) (abstract)
Thinning Approximation for Calculating Two-Dimensional Scattering Patterns in Dissipative Particle Dynamics Simulations under Shear Flow, K Hagita and T Murashima and N Iwaoka, POLYMERS, 10, 1224 (2018). (DOI: 10.3390/polym10111224) (abstract)
Creating a Coating from a Titanium-Aluminum Intermetallic Compound By the Cold Spray Technology, SP Kiselev and NS Ryashin and EA Maksimovskii and VP Kiselev and SV Klinkov and VF Kosarev and AA Filippov and VS Shikalov, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 59, 1126-1135 (2018). (DOI: 10.1134/S0021894418060196) (abstract)
Selective Filtration of Fluids in Materials with Slit-Shaped Nanopores, AA Tsukanov and EV Shilko and E Gutmanas and SG Psakhie, PHYSICAL MESOMECHANICS, 21, 538-545 (2018). (DOI: 10.1134/S1029959918060097) (abstract)
Molecular dynamics study of the effect of point defects on the stress at the Si/Ge interface, X Chen and J Zhang and L Han and ZH Tang, APPLIED SURFACE SCIENCE, 456, 43-48 (2018). (DOI: 10.1016/j.apsusc.2018.06.098) (abstract)
Lubricity of graphene on rough Au surfaces, Z Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 435301 (2018). (DOI: 10.1088/1361-6463/aadfcb) (abstract)
The effect of structural asymmetry on thermal rectification in nanostructures, XM Yang and JX Xu and SH Wu and DP Yu and BY Cao, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 435305 (2018). (DOI: 10.1088/1361-648X/aae3b9) (abstract)
Thermodynamic stability limit of the crystalline state from the Gibbs perspective, K Yin and XC Lu and HQ Zhou and YC Sun, PHYSICAL REVIEW B, 98, 144113 (2018). (DOI: 10.1103/PhysRevB.98.144113) (abstract)
Confined Structures and Selective Mass Transport of Organic Liquids in Graphene Nanochannels, SP Jiao and K Zhou and MM Wu and C Li and XL Cao and L Zhang and ZP Xu, ACS APPLIED MATERIALS & INTERFACES, 10, 37014-37022 (2018). (DOI: 10.1021/acsami.8b12871) (abstract)
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Structure-Property of Lithium-Sulfur Nanoparticles via Molecular Dynamics Simulation, Y Li and NA Romero and KC Lau, ACS APPLIED MATERIALS & INTERFACES, 10, 37575-37585 (2018). (DOI: 10.1021/acsami.8b09128) (abstract)
Characterization of Mechanical Degradation in Perfluoropolyether Film for Its Application to Antifingerprint Coatings, K Min and J Han and B Park and E Cho, ACS APPLIED MATERIALS & INTERFACES, 10, 37498-37506 (2018). (DOI: 10.1021/acsami.8b13159) (abstract)
Origin of radiation resistance in multi-principal element alloys, HS Do and BJ Lee, SCIENTIFIC REPORTS, 8, 16015 (2018). (DOI: 10.1038/s41598-018-34486-5) (abstract)
Evolution of local atomic structures during rapid solidification of liquid metal W, DD Wen and YH Deng and XY Dai and ZA Tian and YF Mo and P Peng, MODERN PHYSICS LETTERS B, 32, 1850368 (2018). (DOI: 10.1142/S0217984918503682) (abstract)
Molecular Dynamics Simulations of Surface and Interfacial Tension of Graft Polymer Melts, M Jacobs and H Liang and B Pugnet and AV Dobrynin, LANGMUIR, 34, 12974-12981 (2018). (DOI: 10.1021/acs.langmuir.8b02876) (abstract)
Colloidal Stability of Apolar Nanoparticles: Role of Ligand Length, D Monego and T Kister and N Kirkwood and P Mulvaney and A Widmer-Cooper and T Kraus, LANGMUIR, 34, 12982-12989 (2018). (DOI: 10.1021/acs.langmuir.8b02883) (abstract)
Study of Short-Chain Alcohol and Alcohol-Water Adsorption in MEL and MFI Zeolites, P Gomez-Alvarez and EG Noya and E Lomba and S Valencia and J Pires, LANGMUIR, 34, 12739-12750 (2018). (DOI: 10.1021/acs.langmuir.8b02326) (abstract)
Communication: A comparison between the solution properties of knotted ring and star polymers, F Vargas-Lara and BAP Betancourt and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 149, 161101 (2018). (DOI: 10.1063/1.5048937) (abstract)
Breakdown of Hooke's law at the nanoscale-2D material-based nanosprings, HF Zhan and G Zhang and CH Yang and YT Gu, NANOSCALE, 10 (2018). (DOI: 10.1039/c8nr04882g) (abstract)
Uniaxial-deformation behavior of ice I-h as described by the TIP4P/Ice and mW water models, PA Santos-Florez and CJ Ruestes and M de Koning, JOURNAL OF CHEMICAL PHYSICS, 149, 164711 (2018). (DOI: 10.1063/1.5048517) (abstract)
Impact of ion content and electric field on mechanical properties of coarse-grained ionomers, J Sampath and LM Hall, JOURNAL OF CHEMICAL PHYSICS, 149, 163313 (2018). (DOI: 10.1063/1.5029260) (abstract)
Nucleation instability in supercooled Cu-Zr-Al glass-forming liquids, RE Ryltsev and BA Klumov and NM Chtchelkatchev and KY Shunyaev, JOURNAL OF CHEMICAL PHYSICS, 149, 164502 (2018). (DOI: 10.1063/1.5054631) (abstract)
The activation energy for water reorientation differs between IR pump- probe and NMR measurements, ZA Piskulich and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 149, 164504 (2018). (DOI: 10.1063/1.5050203) (abstract)
Interfacial properties of polymeric complex coacervates from simulation and theory, TK Lytle and AJ Salazar and CE Sing, JOURNAL OF CHEMICAL PHYSICS, 149, 163315 (2018). (DOI: 10.1063/1.5029934) (abstract)
Machine learning and artificial neural network prediction of interfacial thermal resistance between graphene and hexagonal boron nitride, H Yang and ZT Zhang and JC Zhang and XC Zeng, NANOSCALE, 10, 19092-19099 (2018). (DOI: 10.1039/c8nr05703f) (abstract)
Graphene-induced tuning of the d-spacing of graphene oxide composite nanofiltration membranes for frictionless capillary action-induced enhancement of water permeability, WS Hung and TJ Lin and YH Chiao and A Sengupta and YC Hsiao and SR Wickramasinghe and CC Hu and KR Lee and JY Lai, JOURNAL OF MATERIALS CHEMISTRY A, 6, 19445-19454 (2018). (DOI: 10.1039/c8ta08155g) (abstract)
Microrotor of a chain-grafted colloidal disk immersed in the active bath: The impact of particle concentration, grafting density, and chain rigidity, C Wang and HS Li and YQ Ma and WD Tian and K Chen, JOURNAL OF CHEMICAL PHYSICS, 149, 164902 (2018). (DOI: 10.1063/1.5051467) (abstract)
Single molecule electrophoresis of star polymers through nanopores: Simulations, HH Katkar and M Muthukumar, JOURNAL OF CHEMICAL PHYSICS, 149, 163306 (2018). (DOI: 10.1063/1.5029980) (abstract)
Intermetallic formation at deeply supercooled Ni/Al multilayer interfaces: A molecular dynamics study, P Yi and ML Falk and TP Weihs, JOURNAL OF APPLIED PHYSICS, 124, 165303 (2018). (DOI: 10.1063/1.5048911) (abstract)
Accurate control of the covalent functionalization of single-walled carbon nanotubes for the electro-enzymatically controlled oxidation of biomolecules, N Allali and V Urbanova and M Etienne and X Devaux and M Mallet and B Vigolo and JJ Adjizian and CP Ewels and S Oberg and AV Soldatov and E McRae and Y Fort and M Dossot and V Mamane, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 9, 2750-2762 (2018). (DOI: 10.3762/bjnano.9.257) (abstract)
Salt-Induced Phase Separation of Water and Cyclohexane within a Kaolinite Nanopore: A Molecular Dynamics Study, MH Anvari and P Choi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 24215-24225 (2018). (DOI: 10.1021/acs.jpcc.8b09615) (abstract)
Composition Screening of Lithium- and Sodium-Rich Anti-Perovskites for Fast-Conducting Solid Electrolytes, JA Dawson and HR Chen and MS Islam, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23978-23984 (2018). (DOI: 10.1021/acs.jpcc.8b08208) (abstract)
Insights into the static friction behavior of Ni-based superalloys, P Stoyanov and L Dawag and WJ Joost and DG Goberman and S Ivory, SURFACE & COATINGS TECHNOLOGY, 352, 634-641 (2018). (DOI: 10.1016/j.surfcoat.2018.05.094) (abstract)
Influence of Silicon on the Detonation Performance of Energetic Materials from First-Principles Molecular Dynamics Simulations, DZ Guo and DZ Guo and FL Huang and Q An, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 24481-24487 (2018). (DOI: 10.1021/acs.jpcc.8b08305) (abstract)
Capacitive Performance of Water-in-Salt Electrolytes in Supercapacitors: A Simulation Study, ZJ Li and G Jeanmairet and T Mendez-Morales and B Rotenberg and M Salanne, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23917-23924 (2018). (DOI: 10.1021/acs.jpcc.8b07557) (abstract)
Grand Canonical Monte Carlo Simulations on Phase Equilibria of Methane, Carbon Dioxide, and Their Mixture Hydrates, NX Qiu and XJ Bai and NR Sun and XH Yu and LB Yang and YJ Li and MH Yang and Q Huang and SY Du, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 9724-9737 (2018). (DOI: 10.1021/acs.jpcb.8b04551) (abstract)
Thermodynamics of 1-ethyl-3-methylimidazolium methylsulfate co-solvent mixtures using molecular dynamics simulation, SRP Bandlamudi and KM Benjamin, FLUID PHASE EQUILIBRIA, 474, 50-59 (2018). (DOI: 10.1016/j.fluid.2018.05.027) (abstract)
Active dumbbells: Dynamics and morphology in the coexisting region, I Petrelli and P Digregorio and LF Cugliandolo and G Gonnella and A Suma, EUROPEAN PHYSICAL JOURNAL E, 41, 128 (2018). (DOI: 10.1140/epje/i2018-11739-y) (abstract)
Combining In Silico Design and Biomimetic Assembly: A New Approach for Developing High-Performance Dynamic Responsive Bio-Nanomaterials, SJ Ling and K Jin and Z Qin and CM Li and K Zheng and YY Zhao and Q Wang and DL Kaplan and MJ Buehler, ADVANCED MATERIALS, 30, 1802306 (2018). (DOI: 10.1002/adma.201802306) (abstract)
Non-affine deformation of free volume during strain dependent diffusion in polymer thin films, S Mathesan and M Tripathy and A Srivastava and P Ghosh, POLYMER, 155, 177-186 (2018). (DOI: 10.1016/j.polymer.2018.09.035) (abstract)
Molecular dynamics simulation of polymer-coupled ion transport in the crystalline polymer electrolyte poly(ethylene oxide)(3):NaI, R Cheerla and M Krishnan, POLYMER, 155, 136-145 (2018). (DOI: 10.1016/j.polymer.2018.09.024) (abstract)
Deformation criterion for face-centered-cubic metal nanowires, HK Kim and SH Kim and JP Ahn and JC Lee, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 736, 431-437 (2018). (DOI: 10.1016/j.msea.2018.08.108) (abstract)
Deformation mechanisms in FCC Co dominated by high-density stacking faults, R Su and D Neffati and S Xue and Q Li and Z Fan and Y Liu and H Wang and Y Kulkarni and X Zhang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 736, 12-21 (2018). (DOI: 10.1016/j.msea.2018.08.057) (abstract)
Atomistic Dynamics Investigation of the Thermomechanical Properties and Li Diffusion Kinetics in psi-Graphene for LIB Anode Material, S Thomas and EB Nam and SU Lee, ACS APPLIED MATERIALS & INTERFACES, 10, 36240-36248 (2018). (DOI: 10.1021/acsami.8b11476) (abstract)
Machine learning determination of atomic dynamics at grain boundaries, TA Sharp and SL Thomas and ED Cubuk and SS Schoenholz and DJ Srolovitz and AJ Liu, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 10943-10947 (2018). (DOI: 10.1073/pnas.1807176115) (abstract)
Thermal transport in two- and three-dimensional nanowire networks, M Verdier and D Lacroix and K Termentzidis, PHYSICAL REVIEW B, 98, 155434 (2018). (DOI: 10.1103/PhysRevB.98.155434) (abstract)
Microgel in a Pore: Intraparticle Segregation or Snail-like Behavior Caused by Collapse and Swelling, IV Portnov and M Moller and W Richtering and II Potemkin, MACROMOLECULES, 51, 8147-8155 (2018). (DOI: 10.1021/acs.macromol.8b01569) (abstract)
How Hydrophobic Hydration Destabilizes Surfactant Micelles at Low Temperature: A Coarse-Grained Simulation Study, GS Custer and HC Xu and S Matysiak and P Das, LANGMUIR, 34, 12590-12599 (2018). (DOI: 10.1021/acs.langmuir.8b01994) (abstract)
Telluride-Based Atomically Thin Layers of Ternary Two-Dimensional Transition Metal Dichalcogenide Alloys, A Apte and A Krishnamoorthy and JA Hachtel and S Susarla and JC Idrobo and A Nakano and RK Kalia and P Vashishta and CS Tiwary and PM Ajayan, CHEMISTRY OF MATERIALS, 30, 7262-7268 (2018). (DOI: 10.1021/acs.chemmater.8b03444) (abstract)
Achieving Self-Stiffening and Laser Healing by Interconnecting Graphene Oxide Sheets with Amine-Functionalized Ovalbumin, PS Owuor and T Tsafack and S Schara and H Hwang and S Jung and RV Salvatierra and T Li and S Susarla and MQ Ren and BQ Wei and R Vajtai and JM Tour and J Lou and CS Tiwary and PM Ajayan, ADVANCED MATERIALS INTERFACES, 5, 1800932 (2018). (DOI: 10.1002/admi.201800932) (abstract)
Structure sensitivity of electronic transport across graphene grain boundaries, D Perera and J Rohrer, PHYSICAL REVIEW B, 98, 155432 (2018). (DOI: 10.1103/PhysRevB.98.155432) (abstract)
Quantum effects on dislocation motion from ring-polymer molecular dynamics, R Freitas and M Asta and VV Bulatov, NPJ COMPUTATIONAL MATERIALS, 4, 55 (2018). (DOI: 10.1038/s41524-018-0112-9) (abstract)
Nontrivial tensile behavior of rutile TiO2 nanowires: a molecular dynamics study, MA Mostaan and J Davoodi and H Alizadeh and M Yarifard, EUROPEAN PHYSICAL JOURNAL B, 91, 260 (2018). (DOI: 10.1140/epjb/e2018-90330-3) (abstract)
Bayesian calibration of force-fields from experimental data: TIP4P water, R Dutta and ZF Brotzakis and A Mira, JOURNAL OF CHEMICAL PHYSICS, 149, 154110 (2018). (DOI: 10.1063/1.5030950) (abstract)
Compressing liquid nanofoam systems: liquid infiltration or nanopore deformation?, Y Zhang and MZ Li and Y Gao and BX Xu and WY Lu, NANOSCALE, 10 (2018). (DOI: 10.1039/c8nr04233k) (abstract)
Molecules on rails: friction anisotropy and preferential sliding directions of organic nanocrystallites on two-dimensional materials, B Vasic and I Stankovic and A Matkovic and M Kratzer and C Ganser and R Gajic and C Teichert, NANOSCALE, 10, 18835-18845 (2018). (DOI: 10.1039/c8nr04865g) (abstract)
Adhesion of carbon nanotubes on elastic substrates with finite thickness, XB Yuan and YS Wang, JOURNAL OF APPLIED PHYSICS, 124, 155306 (2018). (DOI: 10.1063/1.5048240) (abstract)
Investigation of water-oil separation via graphene oxide membranes: A molecular dynamics study, M Foroutan and H Zahedi and E Soleimani, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 555, 201-208 (2018). (DOI: 10.1016/j.colsurfa.2018.07.002) (abstract)
Extraordinary improvement of ablation resistance of carbon/phenolic composites reinforced with low loading of graphene oxide, YY Ma and Y Yang and CX Lu and XD Wen and XC Liu and K Lu and SJ Wu and QX Liu, COMPOSITES SCIENCE AND TECHNOLOGY, 167, 53-61 (2018). (DOI: 10.1016/j.compscitech.2018.07.026) (abstract)
Molecular dynamics study of defect and dislocation behaviors during tensile deformation of copper-silver core-shell nanowires with varying core diameter and shell thickness, J Sarkar and DK Das, JOURNAL OF NANOPARTICLE RESEARCH, 20, 272 (2018). (DOI: 10.1007/s11051-018-4386-0) (abstract)
Methane Adsorption and Self-Diffusion in Shale Kerogen and Slit Nanopores by Molecular Simulations, S Tesson and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23528-23542 (2018). (DOI: 10.1021/acs.jpcc.8b07123) (abstract)
Si/C/H ReaxFF Reactive Potential for Silicon Surfaces Grafted with Organic Molecules, FA Soria and WW Zhang and PA Paredes-Olivera and ACT van Duin and EM Patrito, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23515-23527 (2018). (DOI: 10.1021/acs.jpcc.8b07075) (abstract)
Analysis of Energy Dissipation Channels in a Benchmark System of Activated Dissociation: N-2 on Ru(0001), K Shakouri and J Behler and J Meyer and GJ Kroes, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23470-23480 (2018). (DOI: 10.1021/acs.jpcc.8b06729) (abstract)
Dynamical and Structural Characterization of the Adsorption of Fluorinated Alkane Chains onto CeO2, G Barcaro and L Sernenta and S Monti and V Carravetta and P Broqvist and J Kullgren and K Hermansson, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23405-23413 (2018). (DOI: 10.1021/acs.jpcc.8b05554) (abstract)
Enabling Computational Design of ZIFs Using ReaxFF, YJ Yang and YK Shin and SC Li and TD Bennett and ACT van Duin and JC Mauro, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 9616-9624 (2018). (DOI: 10.1021/acs.jpcb.8b08094) (abstract)
Comparative Role of Chain Scission and Solvation in the Biodegradation of Polylactic Acid (PLA), A Alex and NK Ilango and P Ghosh, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 9516-9526 (2018). (DOI: 10.1021/acs.jpcb.8b07930) (abstract)
Formation and stability of water clusters at the molybdenum disulfide interface: a molecular dynamics simulation investigation, M Foroutan and SM Fatemi and M Darvishi, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 415001 (2018). (DOI: 10.1088/1361-648X/aadf51) (abstract)
Spectrum of structure for jammed and unjammed soft disks, AT Chieco and M Zu and AJ Liu and N Xu and DJ Durian, PHYSICAL REVIEW E, 98, 042606 (2018). (DOI: 10.1103/PhysRevE.98.042606) (abstract)
Insights into the Cooperative Nature of ATP Hydrolysis in Actin Filaments, HH Katkar and A Davtyan and AEP Durumeric and GM Hocky and AC Schramm and EM De La Cruz and GA Voth, BIOPHYSICAL JOURNAL, 115, 1589-1602 (2018). (DOI: 10.1016/j.bpj.2018.08.034) (abstract)
Molecular dynamics simulation of a water nano-droplet on graphene oxide surface at high temperature: Evaporation or spreading?, H Zahedi and M Foroutan, APPLIED SURFACE SCIENCE, 455, 789-794 (2018). (DOI: 10.1016/j.apsusc.2018.06.046) (abstract)
Molecular dynamics research on ultra-high-speed grinding mechanism of monocrystalline nickel, J Ren and MR Hao and M Lv and SY Wang and BY Zhu, APPLIED SURFACE SCIENCE, 455, 629-634 (2018). (DOI: 10.1016/j.apsusc.2018.06.042) (abstract)
Molecular dynamics simulations of the polymer/amine functionalized single-walled carbon nanotubes interactions, R Ansari and S Rouhi and S Ajori, APPLIED SURFACE SCIENCE, 455, 171-180 (2018). (DOI: 10.1016/j.apsusc.2018.04.133) (abstract)
Fracture of silica aerogels: An all-atom simulation study, SP Patil and A Rege and M Itskov and B Markert, JOURNAL OF NON-CRYSTALLINE SOLIDS, 498, 125-129 (2018). (DOI: 10.1016/j.jnoncrysol.2018.06.005) (abstract)
On the comparison of interrupted and continuous creep behaviour of nanocrystalline copper: A molecular dynamics approach, S Pal and S Mishra and M Meraj and AK Mondal and BC Ray, MATERIALS LETTERS, 229, 256-260 (2018). (DOI: 10.1016/j.matlet.2018.07.032) (abstract)
Atomistic simulations of the effect of Zr addition on the microstructure and plastic deformation of nanocrystalline copper, K Zhou and T Zhang and B Liu and YJ Yao, PHYSICA B-CONDENSED MATTER, 547, 33-37 (2018). (DOI: 10.1016/j.physb.2018.07.031) (abstract)
Formation of helium-bubble networks in tungsten, L Sandoval and D Perez and BP Uberuaga and AF Voter, ACTA MATERIALIA, 159, 46-50 (2018). (DOI: 10.1016/j.actamat.2018.07.075) (abstract)
A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses, MY Wang and NMA Krishnan and B Wang and MM Smedskjaer and JC Mauro and M Bauchy, JOURNAL OF NON- CRYSTALLINE SOLIDS, 498, 294-304 (2018). (DOI: 10.1016/j.jnoncrysol.2018.04.063) (abstract)
The effect of CaO(MgO) on the structure and properties of aluminosilicate system by molecular dynamics simulation, CH Jiang and KJ Li and JL Zhang and QH Qin and ZJ Liu and W Liang and MM Sun and ZM Wang, JOURNAL OF MOLECULAR LIQUIDS, 268, 762-769 (2018). (DOI: 10.1016/j.molliq.2018.07.123) (abstract)
Static and dynamic scaling behavior of a polymer melt model with triple-well bending potential, S Jabbari-Farouji, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 1376-1392 (2018). (DOI: 10.1002/polb.24721) (abstract)
Understanding the mechanism of diffuse phonon scattering at disordered surfaces by atomistic wave-packet investigation, C Shao and QY Rong and NB Li and H Bao, PHYSICAL REVIEW B, 98, 155418 (2018). (DOI: 10.1103/PhysRevB.98.155418) (abstract)
Local chemical ordering within the incubation period as a trigger for nanocrystallization of a highly supercooled Ti-based liquid, Z Wang and CL Chen and SV Ketov and K Akagi and AA Tsarkov and Y Ikuhara and DV Louzguine-Luzgin, MATERIALS & DESIGN, 156, 504-513 (2018). (DOI: 10.1016/j.matdes.2018.07.013) (abstract)
Thermal and tensile properties of diamondene at finite temperature: A molecular dynamics study, J Shi and K Cai and YM Xie, MATERIALS & DESIGN, 156, 125-134 (2018). (DOI: 10.1016/j.matdes.2018.06.046) (abstract)
Polydispersity influence in rheological behavior of linear chains by molecular dynamics, EG Blanco-Diaz and EO Castrejon-Gonzalez and V Rico-Ramirez and D Aztatzi-Pluma and CO Diaz-Ovalle, JOURNAL OF MOLECULAR LIQUIDS, 268, 832-839 (2018). (DOI: 10.1016/j.molliq.2018.07.099) (abstract)
Structure and kinetics of water in highly confined conditions: A molecular dynamics simulation study, AK Giri and F Teixeira and MNDS Cordeiro, JOURNAL OF MOLECULAR LIQUIDS, 268, 625-636 (2018). (DOI: 10.1016/j.molliq.2018.07.083) (abstract)
Viscosity of Ar-Cu nanofluids by molecular dynamics simulations: Effects of nanoparticle content, temperature and potential interaction, S Zeroual and H Loulijat and E Achehal and P Estelle and A Hasnaoui and S Ouaskit, JOURNAL OF MOLECULAR LIQUIDS, 268, 490-496 (2018). (DOI: 10.1016/j.molliq.2018.07.090) (abstract)
Structure-property orientation relationship of a gamma/alpha(2)/Ti5Si3 in as-cast Ti-45Al-2Nb-0.7Cr-0.3Si intermetallic alloy, MN Mathabathe and AS Bolokang and G Govender and RJ Mostert and CW Siyasiya, JOURNAL OF ALLOYS AND COMPOUNDS, 765, 690-699 (2018). (DOI: 10.1016/j.jallcom.2018.06.265) (abstract)
Self-healing mechanism of irradiation defects in nickel-graphene nanocomposite: An energetic and kinetic perspective, H Huang and XB Tang and FD Chen and F Gao and Q Peng and LL Ji and XY Sun, JOURNAL OF ALLOYS AND COMPOUNDS, 765, 253-263 (2018). (DOI: 10.1016/j.jallcom.2018.06.162) (abstract)
Quantum mechanical studies of full-shell noble metal nanoclusters in water, XL Xia and YZ Shao, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118, e25709 (2018). (DOI: 10.1002/qua.25709) (abstract)
Fracture properties of nanoscale single-crystal silicon plates: Molecular dynamics simulations and finite element method, Y Wei and YH Li and DD Huang and CJ Zhou and JH Zhao, ENGINEERING FRACTURE MECHANICS, 202, 1-19 (2018). (DOI: 10.1016/j.engfracmech.2018.09.006) (abstract)
An atomistic study on the mechanical behavior of bamboo cell wall constituents, HL Hao and LH Tam and Y Lu and D Lau, COMPOSITES PART B-ENGINEERING, 151, 222-231 (2018). (DOI: 10.1016/j.compositesb.2018.05.046) (abstract)
Nanoporous gold reinforced with carbon based nanomaterials: A molecular dynamics study, DE Gulmez and YO Yildiz and M Kirca, COMPOSITES PART B-ENGINEERING, 151, 62-70 (2018). (DOI: 10.1016/j.compositesb.2018.06.006) (abstract)
A numerical study on the material removal and phase transformation in the nanometric cutting of silicon, JS Wang and XD Zhang and FZ Fang and RT Chen, APPLIED SURFACE SCIENCE, 455, 608-615 (2018). (DOI: 10.1016/j.apsusc.2018.05.091) (abstract)
Metallic glass nanolaminates with shape memory alloys, D Sopu and K Albe and J Eckert, ACTA MATERIALIA, 159, 344-351 (2018). (DOI: 10.1016/j.actamat.2018.08.034) (abstract)
Orientation dependent spall strength of tantalum single crystals, EN Hahn and SJ Fensin and TC Germann and GT Gray, ACTA MATERIALIA, 159, 241-248 (2018). (DOI: 10.1016/j.actamat.2018.07.073) (abstract)
Quantifying structural dynamic heterogeneity in a dense two-dimensional equilibrium liquid, T Das and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 149, 144504 (2018). (DOI: 10.1063/1.5037282) (abstract)
Modulation of thermal conductivity in single-walled carbon nanotubes by fullerene encapsulation: enhancement or reduction?, J Wan and JW Jiang, NANOSCALE, 10, 18249-18256 (2018). (DOI: 10.1039/c8nr05188g) (abstract)
Structure, orientation, and dynamics of water-soluble ions adsorbed to basal surfaces of calcium monosulfoaluminate hydrates, S Hajilar and B Shafei, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 24681-24694 (2018). (DOI: 10.1039/c8cp03872d) (abstract)
Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride, HK Dong and P Hirvonen and ZY Fan and T Ala-Nissila, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 24602-24612 (2018). (DOI: 10.1039/c8cp05159c) (abstract)
Self-scrolling MoS2 metallic wires, ZG Wang and HH Wu and Q Li and F Besenbacher and XC Zeng and MD Dong, NANOSCALE, 10, 18178-18185 (2018). (DOI: 10.1039/c8nr04611e) (abstract)
Model interatomic potentials and lattice strain in a high-entropy alloy, D Farkas and A Caro, JOURNAL OF MATERIALS RESEARCH, 33, 3218-3225 (2018). (DOI: 10.1557/jmr.2018.245) (abstract)
Surface energy-driven ex situ hierarchical assembly of low-dimensional nanomaterials on graphene aerogels: a versatile strategy, L Pan and PY Gao and E Tervoort and AM Tartakovsky and M Niederberger, JOURNAL OF MATERIALS CHEMISTRY A, 6, 18551-18560 (2018). (DOI: 10.1039/c8ta07338d) (abstract)
Enormous suppression of phonon transport in silicon nanowires with five-fold twin boundary, YF Gao and YG Zhou and M Hu, JOURNAL OF MATERIALS CHEMISTRY A, 6, 18533-18542 (2018). (DOI: 10.1039/c8ta07161f) (abstract)
Directional and angular locking in the driven motion of Au islands on MoS2, F Trillitzsch and R Guerra and A Janas and N Manini and F Krok and E Gnecco, PHYSICAL REVIEW B, 98, 165417 (2018). (DOI: 10.1103/PhysRevB.98.165417) (abstract)
Green-Kubo stress correlation function at the atomic scale and a long- range bond-orientational ordering in a model liquid, VA Levashov, PHYSICAL REVIEW E, 98, 042904 (2018). (DOI: 10.1103/PhysRevE.98.042904) (abstract)
Systematic investigation of the deformation mechanisms of a gamma-TiAl single crystal, B Jeong and J Kim and T Lee and SW Kim and S Ryu, SCIENTIFIC REPORTS, 8, 15200 (2018). (DOI: 10.1038/s41598-018-33377-z) (abstract)
The solute rejection of a nanoslit in osmosis, XK Liu and LS Shu and YJ Li and BX Yang and SP Jin, CHEMICAL ENGINEERING SCIENCE, 188, 112-120 (2018). (DOI: 10.1016/j.ces.2018.04.066) (abstract)
Polymorphism and melt in high-pressure tantalum. II. Orthorhombic phases, JB Haskins and JA Moriarty, PHYSICAL REVIEW B, 98, 144107 (2018). (DOI: 10.1103/PhysRevB.98.144107) (abstract)
Grain Boundary Plays a Key Role in Carbon Diffusion in Carbon Irons Revealed by a ReaxFF Study, K Lu and CF Huo and YR He and JQ Yin and JJ Liu and Q Peng and WP Guo and Y Yang and YW Li and XD Wen, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23191-23199 (2018). (DOI: 10.1021/acs.jpcc.8b07650) (abstract)
Ion at Air-Water Interface Enhances Capillary Wave Fluctuations: Energetics of Ion Adsorption, YB Wang and S Sinha and PR Desai and HY Jing and S Das, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 12853-12861 (2018). (DOI: 10.1021/jacs.8b06205) (abstract)
Improving the performance of pressure sensitive adhesives by tuning the crosslinking density and locations, K Jin and DL Barreiro and FJ Martin-Martinez and Z Qin and M Hamm and CW Paul and MJ Buehler, POLYMER, 154, 164-171 (2018). (DOI: 10.1016/j.polymer.2018.08.065) (abstract)
Two-dimensional scattering patterns and stress-strain relation of elongated clay nano composite gels: Molecular dynamics simulation analysis, K Hagita and Y Shudo and M Shibayama, POLYMER, 154, 62-79 (2018). (DOI: 10.1016/j.polymer.2018.08.047) (abstract)
Effects of Flange Adsorption Affinity and Membrane Porosity on Interfacial Resistance in Carbon Nanotube Membranes, L Liu and D Nicholson and SK Bhatia, ACS APPLIED MATERIALS & INTERFACES, 10, 34706-34717 (2018). (DOI: 10.1021/acsami.8b08886) (abstract)
Phase Transition in Monolayer Water Confined in Janus Nanopore, H Kumar and C Dasgupta and PK Maiti, LANGMUIR, 34, 12199-12205 (2018). (DOI: 10.1021/acs.langmuir.8b02147) (abstract)
Polymer Topology Effects on Dynamics of Comb Polymer Melts, S Wijesinghe and D Perahia and GS Grest, MACROMOLECULES, 51, 7621-7628 (2018). (DOI: 10.1021/acs.macromol.8b01449) (abstract)
Molecular Dynamics Simulation and PRISM Theory Study of Assembly in Solutions of Amphiphilic Bottlebrush Block Copolymers, I Lyubimov and MG Wessels and A Jayaraman, MACROMOLECULES, 51, 7586-7599 (2018). (DOI: 10.1021/acs.macromol.8b01535) (abstract)
On the phase diagram of Mackay icosahedra, M Mravlak and T Schilling, JOURNAL OF CHEMICAL PHYSICS, 149, 134502 (2018). (DOI: 10.1063/1.5031418) (abstract)
Solvent-mediated interactions between nanostructures: From water to Lennard-Jones liquid, J Lam and JF Lutsko, JOURNAL OF CHEMICAL PHYSICS, 149, 134703 (2018). (DOI: 10.1063/1.5037571) (abstract)
Thermally stimulated nonlinear vibration of rectangular single-layered black phosphorus, YQ Zhang and LF Wang, JOURNAL OF APPLIED PHYSICS, 124, 135101 (2018). (DOI: 10.1063/1.5047584) (abstract)
What causes the anomalous aggregation in pluronic aqueous solutions?, KC Shih and ZQ Shen and Y Li and M Kroger and SY Chang and Y Liu and MP Nieh and HM Lai, SOFT MATTER, 14, 7653-7663 (2018). (DOI: 10.1039/c8sm01096j) (abstract)
Nanoscale coherent interface strengthening of Mg alloys, QM Peng and BC Ge and H Fu and Y Sun and Q Zu and JY Huang, NANOSCALE, 10, 18028-18035 (2018). (DOI: 10.1039/c8nr04805c) (abstract)
Polytetrahedral structure and glass-forming ability of simulated Ni-Zr alloys, BA Klumov and RE Ryltsev and NM Chtchelkatchev, JOURNAL OF CHEMICAL PHYSICS, 149, 134501 (2018). (DOI: 10.1063/1.5041325) (abstract)
Nickel nanoparticles set a new record of strength, A Sharma and J Hickman and N Gazit and E Rabkin and Y Mishin, NATURE COMMUNICATIONS, 9, 4102 (2018). (DOI: 10.1038/s41467-018-06575-6) (abstract)
Influence of interface structure on nanoindentation behavior of Cu/Ni multilayer film: Atomic scale simulation, R Li and T Liu and X Chen and SC Chen and YH Fu and L Liu, ACTA PHYSICA SINICA, 67, 190202 (2018). (DOI: 10.7498/aps.67.20180958) (abstract)
Two-Channel Thermal Transport in Ordered-Disordered Superionic Ag2Te and Its Traditionally Contradictory Enhancement by Nanotwin Boundary, BY Wu and YG Zhou and M Hu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 5704-5709 (2018). (DOI: 10.1021/acs.jpclett.8b02542) (abstract)
Understanding the Enhancement of Ionic Transport in Heterogeneously Doped Zirconia by Heterointerface Engineering, ME Kilic and A Soon, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 22374-22388 (2018). (DOI: 10.1021/acs.jpcc.8b05111) (abstract)
Grain Boundary Sliding and Amorphization are Responsible for the Reverse Hall-Petch Relation in Superhard Nanocrystalline Boron Carbide, DZ Guo and SX Song and RC Luo and WA Goddard and MW Chen and KM Reddy and Q An, PHYSICAL REVIEW LETTERS, 121, 145504 (2018). (DOI: 10.1103/PhysRevLett.121.145504) (abstract)
Possible origin of beta-relaxation in amorphous metal alloys from atomic-mass differences of the constituents, BY Cui and Z Evenson and BB Fan and MZ Li and WH Wang and A Zaccone, PHYSICAL REVIEW B, 98, 144201 (2018). (DOI: 10.1103/PhysRevB.98.144201) (abstract)
Ultrasmall nanoparticles inducing order-to-disorder transition, SM An and R Su and S Zhao and JB Liu and BX Liu and PF Guan, PHYSICAL REVIEW B, 98, 134101 (2018). (DOI: 10.1103/PhysRevB.98.134101) (abstract)
Interfacial Thermal Conductance and Thermal Rectification of Hexagonal BCnN/Graphene In-Plane Heterojunctions, YY Zhang and QX Pei and CM Wang and CH Yang and YW Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 22783-22789 (2018). (DOI: 10.1021/acs.jpcc.8b08015) (abstract)
Graphyne Nanotubes: Materials with Ultralow Phonon Mean Free Path and Strong Optical Phonon Scattering for Thermoelectric Applications, A Reihani and A Soleimani and S Kargar and V Sundararaghavan and A Ramazani, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 22688-22698 (2018). (DOI: 10.1021/acs.jpcc.8b05898) (abstract)
SAFT-gamma Force Field for the Simulation of Molecular Fluids. 5. Hetero-Group Coarse-Grained Models of Linear Alkanes and the Importance of Intramolecular Interactions, S Rahman and O Lobanova and G Jimenez- Serratos and C Braga and V Raptis and EA Muller and G Jackson and C Avendano and A Galindo, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 9161-9177 (2018). (DOI: 10.1021/acs.jpcb.8b04095) (abstract)
High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields, K Choudhary and AJ Biacchi and S Ghosh and L Hale and ARH Walker and F Tavazza, JOURNAL OF PHYSICS- CONDENSED MATTER, 30, 395901 (2018). (DOI: 10.1088/1361-648X/aadaff) (abstract)
Relation between single-molecule properties and phase behavior of intrinsically disordered proteins, GL Dignon and WW Zheng and RB Best and YC Kim and J Mittal, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 9929-9934 (2018). (DOI: 10.1073/pnas.1804177115) (abstract)
Nanoscale Structure and Dynamics of Water on Pt and Cu Surfaces from MD Simulations, AC Antony and T Liang and SB Sinnott, LANGMUIR, 34, 11905-11911 (2018). (DOI: 10.1021/acs.langmuir.8b02315) (abstract)
Instabilities of High Speed Dislocations, J Verschueren and B Gurrutxaga-Lerma and DS Balint and AP Sutton and D Dini, PHYSICAL REVIEW LETTERS, 121, 145502 (2018). (DOI: 10.1103/PhysRevLett.121.145502) (abstract)
Prediction of thermal conductance and friction coefficients at a solid- gas interface from statistical learning of collisions, M Liao and QD To and C Leonard and WL Yang, PHYSICAL REVIEW E, 98, 042104 (2018). (DOI: 10.1103/PhysRevE.98.042104) (abstract)
Dynamics of Nanodroplets on Vibrating Surfaces, R Pillai and MK Borg and JM Reese, LANGMUIR, 34, 11898-11904 (2018). (DOI: 10.1021/acs.langmuir.8b02066) (abstract)
Confidence Analysis of DEER Data and Its Structural Interpretation with Ensemble-Biased Metadynamics, EJ Hustedt and F Marinelli and RA Stein and JD Faraldo-Gomez and HS Mchaourab, BIOPHYSICAL JOURNAL, 115, 1200-1216 (2018). (DOI: 10.1016/j.bpj.2018.08.008) (abstract)
Energetics and structures of hydrogen-vacancy clusters in tungsten based on genetic algorithm, LF Wang and XL Shu and GH Lu and F Gao, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 61, 107022 (2018). (DOI: 10.1007/s11433-018-9220-3) (abstract)
Transparency in graphene mediated evaporation, YF Huang and J Lu and S Meng, 2D MATERIALS, 5, 041001 (2018). (DOI: 10.1088/2053-1583/aac9ff) (abstract)
Atomistic modeling of thermo-mechanical properties of cubic SiC, B Szpunar and L Malakkal and J Rahman and JA Szpunar, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 4753-4762 (2018). (DOI: 10.1111/jace.15712) (abstract)
Mechanisms of elementary hydrogen ion-surface interactions during multilayer graphene etching at high surface temperature as a function of flux, DUB Aussems and KM Bal and TW Morgan and MCM van de Sanden and EC Neyts, CARBON, 137, 527-532 (2018). (DOI: 10.1016/j.carbon.2018.05.051) (abstract)
Mechanical abnormality in graphene-based lamellar superstructures, B Morris and M Becton and XQ Wang, CARBON, 137, 196-206 (2018). (DOI: 10.1016/j.carbon.2018.05.022) (abstract)
Substrate effect on electrical conductance at a nanoasperity-graphene contact, XL Hu and J Lee and D Berman and A Martini, CARBON, 137, 118-124 (2018). (DOI: 10.1016/j.carbon.2018.05.028) (abstract)
NiFe local ordering in segregated Ni3Fe alloys: A simulation study using angular dependent potential, A Mangla and G Deo and PA Apte, COMPUTATIONAL MATERIALS SCIENCE, 153, 449-460 (2018). (DOI: 10.1016/j.commatsci.2018.07.022) (abstract)
Atomic rearrangements at migration of symmetric tilt grain boundaries in vanadium, DS Kryzhevich and KP Zolnikov and AV Korchuganov, COMPUTATIONAL MATERIALS SCIENCE, 153, 445-448 (2018). (DOI: 10.1016/j.commatsci.2018.07.024) (abstract)
Deformation of metals under dynamic loading: Characterization via atomic-scale orientation mapping, JC E and MX Tang and D Fan and L Wang and SN Luo, COMPUTATIONAL MATERIALS SCIENCE, 153, 338-347 (2018). (DOI: 10.1016/j.commatsci.2018.06.020) (abstract)
Theoretical study of the performance of refractory materials for extreme conditions applications, C Pecoraro and S Cuesta-Lopez, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 432, 24-28 (2018). (DOI: 10.1016/j.nimb.2018.07.010) (abstract)
Effects of solute-SIA binding energy on defect production behaviors in Fe-based alloys, YX Zhang and D Schwen and XM Bai, JOURNAL OF NUCLEAR MATERIALS, 509, 124-133 (2018). (DOI: 10.1016/j.jnucmat.2018.06.031) (abstract)
Modelling of dislocation-solute interaction in ODS steels: Analytic bond-order potential for the iron-yttrium system, M Mock and K Albe, JOURNAL OF NUCLEAR MATERIALS, 509, 102-113 (2018). (DOI: 10.1016/j.jnucmat.2018.06.026) (abstract)
Molecular dynamics simulation studies on mechanical properties of standalone ligaments and networking nodes, a connection to nanoporous material, HM Liu and LJ He and N Abdolrahim, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 075001 (2018). (DOI: 10.1088/1361-651X/aad8ce) (abstract)
Vibrational analysis of single-walled carbon nanotubes filled with gold nanowires using MD simulations, S Ajori and H Parsapour and R Ansari, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 104, 327-332 (2018). (DOI: 10.1016/j.physe.2018.08.005) (abstract)
Influence of dislocations, twins, and stacking faults on the fracture behavior of nanocrystalline Ni nanowire under constant bending load: a molecular dynamics study, KV Reddy and S Pal, JOURNAL OF MOLECULAR MODELING, 24, 277 (2018). (DOI: 10.1007/s00894-018-3813-6) (abstract)
50 million atoms scale molecular dynamics modelling on a single consumer graphics card, GB Xiao and MJ Ren and HB Hong, ADVANCES IN ENGINEERING SOFTWARE, 124, 66-72 (2018). (DOI: 10.1016/j.advengsoft.2018.08.004) (abstract)
Molecular dynamics simulations on self-healing behavior of photo- polymerization network, XR Zheng and H Yang and YG Sun and YQ Zhang and YF Guo, SMART MATERIALS AND STRUCTURES, 27, 105013 (2018). (DOI: 10.1088/1361-665X/aad7a1) (abstract)
Freezing of water confined in porous materials: role of adsorption and unfreezable threshold, C Zhang and Z Liu, ACTA GEOTECHNICA, 13, 1203-1213 (2018). (DOI: 10.1007/s11440-018-0637-6) (abstract)
Spall strength dependence on grain size and strain rate in tantalum, TP Remington and EN Hahn and S Zhao and R Flanagan and JCE Mertens and S Sabbaghianrad and TG Langdon and CE Wehrenberg and BR Maddox and DC Swift and BA Remington and N Chawla and MA Meyers, ACTA MATERIALIA, 158, 313-329 (2018). (DOI: 10.1016/j.actamat.2018.07.048) (abstract)
Uniaxial compression of silicon nanoparticles: An atomistic study on the shape and size effects, D Kilymis and C Gerard and J Amodeo and UV Waghmare and L Pizzagalli, ACTA MATERIALIA, 158, 155-166 (2018). (DOI: 10.1016/j.actamat.2018.07.063) (abstract)
Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag, ZL Pan and V Borovikov and MI Mendelev and F Sansoz, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 075004 (2018). (DOI: 10.1088/1361-651X/aadea3) (abstract)
Dynamic 3D chromatin architecture contributes to enhancer specificity and limb morphogenesis, BK Kragesteen and M Spielmann and C Paliou and V Heinrich and R Schopflin and A Esposito and C Annunziatella and S Bianco and AM Chiariello and I Jerkovic and I Harabula and P Guckelberger and M Pechstein and L Wittler and WL Chan and M Franke and DG Lupianez and K Kraft and B Timmermann and M Vingron and A Visel and M Nicodemi and S Mundlos and G Andrey, NATURE GENETICS, 50, 1463-+ (2018). (DOI: 10.1038/s41588-018-0221-x) (abstract)
Atomic Surface Segregation and Structural Characterization of PdPt Bimetallic Nanoparticles, CA Rodriguez-Proenza and JP Palomares-Baez and MA Chavez-Rojo and AF Garcia-Ruiz and CL Azanza-Ricardo and A Santovena-Uribe and G Luna-Barcenas and JL Rodriguez-Lopez and R Esparza, MATERIALS, 11, 1882 (2018). (DOI: 10.3390/ma11101882) (abstract)
Viscosity of Aluminum during the Glass Transition Process, According to Molecular Dynamics, EM Kirova and GE Norman and VV Pisarev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 92, 1865-1869 (2018). (DOI: 10.1134/S0036024418100126) (abstract)
Static and dynamic characteristics of SO2-O-2 aqueous solution in the microstructure of porous carbon materials, S Yin and YQ Chen and YL Li and WL Cen and HQ Yin, FRONTIERS OF ENVIRONMENTAL SCIENCE & ENGINEERING, 12, 12 (2018). (DOI: 10.1007/s11783-018-1058-3) (abstract)
The mechanism of the ultrafast crystal growth of pure metals from their melts, G Sun and J Xu and P Harrowell, NATURE MATERIALS, 17, 881-+ (2018). (DOI: 10.1038/s41563-018-0174-6) (abstract)
Mechanical Response of Au Foams of Varying Porosity from Atomistic Simulations, N Beets and D Farkas, JOM, 70, 2185-2191 (2018). (DOI: 10.1007/s11837-018-3050-6) (abstract)
Electrical percolation threshold of magnetostrictive inclusions in a piezoelectric matrix under simulated sintering conditions, AJ Bedard and EJ Barbero, COMPUTATIONAL PARTICLE MECHANICS, 5, 593-605 (2018). (DOI: 10.1007/s40571-018-0192-9) (abstract)
Revealing the 3D structure of graphene defects, C Hofer and C Kramberger and MRA Monazam and C Mangler and A Mittelberger and G Argentero and J Kotakoski and JC Meyer, 2D MATERIALS, 5, 045029 (2018). (DOI: 10.1088/2053-1583/aaded7) (abstract)
Phase transitions and symmetry energy in nuclear pasta, CO Dorso and GA Frank and JA Lopez, NUCLEAR PHYSICS A, 978, 35-64 (2018). (DOI: 10.1016/j.nuclphysa.2018.07.008) (abstract)
Anomalous Effects of Velocity Rescaling Algorithms: The Flying Ice Cube Effect Revisited, E Braun and SM Moosavi and B Smit, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 5262-5272 (2018). (DOI: 10.1021/acs.jctc.8b00446) (abstract)
Effects of Ag and Zr solutes on dislocation emission from Sigma 11(332) 110 symmetric tilt grain boundaries in Cu: Bigger is not always better, V Borovikov and MI Mendelev and AH King, INTERNATIONAL JOURNAL OF PLASTICITY, 109, 79-87 (2018). (DOI: 10.1016/j.ijplas.2018.05.009) (abstract)
A loading-dependent model of critical resolved shear stress, Y Cai and HA Wu and SN Luo, INTERNATIONAL JOURNAL OF PLASTICITY, 109, 1-17 (2018). (DOI: 10.1016/j.ijplas.2018.03.011) (abstract)
An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data, M Brehm and M Thomas, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 58, 2092-2107 (2018). (DOI: 10.1021/acs.jcim.8b00501) (abstract)
Slip Spring-Based Mesoscopic Simulations of Polymer Networks: Methodology and the Corresponding Computational Code, G Megariotis and GG Vogiatzis and AP Sgouros and DN Theodorou, POLYMERS, 10, 1156 (2018). (DOI: 10.3390/polym10101156) (abstract)
Ferrite-to-Austenite and Austenite-to-Martensite Phase Transformations in the Vicinity of a Cementite Particle: A Molecular Dynamics Approach, J Meiser and HM Urbassek, METALS, 8, 837 (2018). (DOI: 10.3390/met8100837) (abstract)
Comparison of the Mesomorphic Behaviour of 1:1 and 1:2 Mixtures of Charged Gay-Berne GB(4.4,20.0,1,1) and Lennard-Jones Particles, T Margola and K Satoh and G Saielli, CRYSTALS, 8, 371 (2018). (DOI: 10.3390/cryst8100371) (abstract)
Investigation of Microscopic Structure and Ion Dynamics in Liquid Li(Na, K)(Eutectic)Cl Systems by Molecular Dynamics Simulation, J Wu and J Wang and HO Ni and GM Lu and JG Yu, APPLIED SCIENCES-BASEL, 8, 1874 (2018). (DOI: 10.3390/app8101874) (abstract)
Molecular Dynamics Study on the Mechanism of Nanoscale Jet Instability Reaching Supercritical Conditions, QF Fu and YX Zhang and CJ Mo and LJ Yang, APPLIED SCIENCES-BASEL, 8, 1714 (2018). (DOI: 10.3390/app8101714) (abstract)
Atomistic Investigation on Diffusion Welding between Stainless Steel and Pure Ni Based on Molecular Dynamics Simulation, YQ Zhang and SY Jiang, MATERIALS, 11, 1957 (2018). (DOI: 10.3390/ma11101957) (abstract)
Structure Prediction of Rare Earth Doped BaO and MgO Containing Aluminosilicate Glasses-the Model Case of Gd2O3, M Zekri and A Erlebach and A Herrmann and K Damak and C Russel and M Sierka and R Maalej, MATERIALS, 11, 1790 (2018). (DOI: 10.3390/ma11101790) (abstract)
Simulations on methane uptake in tunable pillared porous graphene hybrid architectures, H Jiang and XL Cheng, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 85, 223-231 (2018). (DOI: 10.1016/j.jmgm.2018.09.006) (abstract)
Long-range strain correlations in 3D quiescent glass forming liquids, M Hassani and EM Zirdehi and K Kok and P Schall and M Fuchs and F Varnik, EPL, 124, 18003 (2018). (DOI: 10.1209/0295-5075/124/18003) (abstract)
Role of Molecular Polarity in Thermal Transport of Boron Nitride- Organic Molecule Composites, RM Ma and X Wan and T Zhang and N Yang and TF Luo, ACS OMEGA, 3, 12530-12534 (2018). (DOI: 10.1021/acsomega.8b02338) (abstract)
Effect of nitrogen content on the crack growth behavior in the Fe-N alloy at high temperatures via molecular dynamics simulations, N Razmara and R Mohammadzadeh, THEORETICAL AND APPLIED FRACTURE MECHANICS, 97, 30-37 (2018). (DOI: 10.1016/j.tafmec.2018.07.007) (abstract)
Synthesis of bismuth telluride nanotubes and their simulated thermal properties, A Danine and K Termentzidis and S Schaefer and S Li and W Ensinger and C Boulanger and D Lacroix and N Stein, SUPERLATTICES AND MICROSTRUCTURES, 122, 587-595 (2018). (DOI: 10.1016/j.spmi.2018.06.042) (abstract)
Pyramidal II to basal transformation of 'c plus a' edge dislocations in Mg-Y alloys, R Ahmad and ZX Wu and S Groh and WA Curtin, SCRIPTA MATERIALIA, 155, 114-118 (2018). (DOI: 10.1016/j.scriptamat.2018.06.026) (abstract)
Multi-level coarse-grain model of the DEM, D Queteschiner and T Lichtenegger and S Pirker and S Schneiderbauer, POWDER TECHNOLOGY, 338, 614-624 (2018). (DOI: 10.1016/j.powtec.2018.07.033) (abstract)
Studying the effects of longitudinal and transverse defects on the failure of hybrid graphene-boron nitride sheets: A molecular dynamics simulation, KE Eshkalak and S Sadeghzadeh and M Jalaly, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 104, 71-81 (2018). (DOI: 10.1016/j.physe.2018.07.018) (abstract)
Student cluster competition 2017, team Tsinghua University: Reproducing vectorization of the tersoff multi-body potential on the Intel Skylake and NVIDIA Volta architectures, KCJ Lau and YX Li and L Xie and Q Xie and BC Li and Y Chen and GY Feng and JP Yu and XJ Yu and M Wang and WT Han and JD Zhai, PARALLEL COMPUTING, 78, 47-53 (2018). (DOI: 10.1016/j.parco.2018.07.002) (abstract)
Structural evolution of titanium dioxide during reduction in high- pressure hydrogen, S Selcuk and XH Zhao and A Selloni, NATURE MATERIALS, 17, 923-+ (2018). (DOI: 10.1038/s41563-018-0135-0) (abstract)
Interface dominated cooperative nanoprecipitation in interstitial alloys, HC Wang and X Zhang and DS Yan and C Somsen and G Eggeler, NATURE COMMUNICATIONS, 9, 4017 (2018). (DOI: 10.1038/s41467-018-06474-w) (abstract)
Rebuilding the Strain Hardening at a Large Strain in Twinned Au Nanowires, JP Sun and J Han and ZQ Yang and H Liu and D Song and AB Ma and L Fang, NANOMATERIALS, 8, 848 (2018). (DOI: 10.3390/nano8100848) (abstract)
Mechanical Behaviors of Angle-Ply Black Phosphorus by Molecular Dynamics Simulations, LL Li and R Sun and J Yang, NANOMATERIALS, 8, 758 (2018). (DOI: 10.3390/nano8100758) (abstract)
Molecular Dynamics Simulation on B3-GaN Thin Films under Nanoindentation, C Chen and HT Li and HG Xiang and XH Peng, NANOMATERIALS, 8, 856 (2018). (DOI: 10.3390/nano8100856) (abstract)
Wetting Transitions of Liquid Gallium Film on Nanopillar-Decorated Graphene Surfaces, JJ Wang and T Li and YF Li and YR Duan and YY Jiang and H Arandiyan and H Li, MOLECULES, 23, 2407 (2018). (DOI: 10.3390/molecules23102407) (abstract)
Distribution of defect clusters in the primary damage of ion irradiated 3C-SiC, C Liu and I Szlufarska, JOURNAL OF NUCLEAR MATERIALS, 509, 392-400 (2018). (DOI: 10.1016/j.jnucmat.2018.07.010) (abstract)
Primary radiation damage of Fe-10%Cr models under uniaxial, biaxial, and hydrostatic pressure using MD simulation, M Abu-Shams and I Shabib, JOURNAL OF NUCLEAR MATERIALS, 509, 335-342 (2018). (DOI: 10.1016/j.jnucmat.2018.07.016) (abstract)
Interstitial migration behavior and defect evolution in ion irradiated pure nickel and Ni-xFe binary alloys, CY Lu and T Yang and LN Niu and Q Peng and K Jin and ML Crespillo and G Velisa and HZ Xue and FF Zhang and PY Xiu and YW Zhang and F Gao and HB Bei and WJ Weber and LM Wang, JOURNAL OF NUCLEAR MATERIALS, 509, 237-244 (2018). (DOI: 10.1016/j.jnucmat.2018.07.006) (abstract)
Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics, S Jha and V Ponce and JM Seminario, JOURNAL OF MOLECULAR MODELING, 24, 290 (2018). (DOI: 10.1007/s00894-018-3814-5) (abstract)
Explosive boiling of nano-liquid argon films on high temperature platinum walls: Effects of surface wettability and film thickness, YH Wang and SY Wang and G Lu and XD Wang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 132, 610-617 (2018). (DOI: 10.1016/j.ijthermalsci.2018.07.007) (abstract)
Molecular dynamics simulation of thermal boundary conductance between horizontally aligned carbon nanotube and graphene, ZL Wang and J Li and KP Yuan, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 132, 589-596 (2018). (DOI: 10.1016/j.ijthermalsci.2018.07.004) (abstract)
Molecular dynamics investigation on enhancement of heat transfer between electrified solid surface and liquid water, BB Wang and ZM Xu and XD Wang and WM Yan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 125, 756-760 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.04.139) (abstract)
Small size effect on the wrinkling hierarchy in constrained monolayer graphene, JZ Zhao and XM Guo and L Lu, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 131, 19-25 (2018). (DOI: 10.1016/j.ijengsci.2018.06.007) (abstract)
A molecular dynamics investigation on effects of nanostructures on thermal it Check tor conductance across a nanochannel, T Lin and J Li and X Quan and P Cheng, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 97, 118-124 (2018). (DOI: 10.1016/j.icheatmasstransfer.2018.05.025) (abstract)
Static atomic-scale structural heterogeneity and its effects on glass formation and dynamics of metallic glasses, XJ Liu and SD Wang and HY Fan and YF Ye and H Wang and Y Wu and ZP Lu, INTERMETALLICS, 101, 133-143 (2018). (DOI: 10.1016/j.intermet.2018.08.001) (abstract)
Counteranion Modulated Crystal Growth and Function of One-Dimensional Homochiral Coordination Polymers: Morphology, Structures, and Magnetic Properties, Y Xu and YS Yu and XD Huang and SS Bao and HM Ding and YQ Ma and LM Zheng, INORGANIC CHEMISTRY, 57, 12143-12154 (2018). (DOI: 10.1021/acs.inorgchem.8b01762) (abstract)
Molecular dynamics study of nanodroplet diffusion on smooth solid surfaces, ZX Niu and T Huang and Y Chen, FRONTIERS OF PHYSICS, 13, 137804 (2018). (DOI: 10.1007/s11467-018-0772-4) (abstract)
Accurate interatomic force field for molecular dynamics simulation by hybridizing classical and machine learning potentials, P Wang and YC Shao and HT Wang and W Yang, EXTREME MECHANICS LETTERS, 24, 1-5 (2018). (DOI: 10.1016/j.eml.2018.08.002) (abstract)
Dislocation mobility and Peierls stress of c-type screw dislocations in GaN from molecular dynamics, NS Weingarten, COMPUTATIONAL MATERIALS SCIENCE, 153, 409-416 (2018). (DOI: 10.1016/j.commatsci.2018.07.014) (abstract)
Molecular dynamics study of two dimensional silicon dioxides with in- plane negative Poisson's ratio, S Safaei and R Tavakoli and M Jafary- Zadeh, COMPUTATIONAL MATERIALS SCIENCE, 153, 258-267 (2018). (DOI: 10.1016/j.commatsci.2018.06.042) (abstract)
Molecular dynamics simulation to investigate the orientation effects on nanoscale cutting of single crystal copper, A Sharma and D Datta and R Balasubramaniam, COMPUTATIONAL MATERIALS SCIENCE, 153, 241-250 (2018). (DOI: 10.1016/j.commatsci.2018.07.002) (abstract)
Slow relaxation dynamics in binary glasses during stress-controlled, tension-compression cyclic loading, NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 153, 235-240 (2018). (DOI: 10.1016/j.commatsci.2018.06.044) (abstract)
A critical study of the parameters governing molecular dynamics simulations of nanostructured materials, AR Alian and SA Meguid, COMPUTATIONAL MATERIALS SCIENCE, 153, 183-199 (2018). (DOI: 10.1016/j.commatsci.2018.06.028) (abstract)
Effect of hydrostatic pressure on thermally induced phase transformation in NiTi alloy: A molecular dynamics study, JL Wan and ZB Chen and SJ Qin and JX Shang, COMPUTATIONAL MATERIALS SCIENCE, 153, 119-125 (2018). (DOI: 10.1016/j.commatsci.2018.06.035) (abstract)
Evaluation of the reactive molecular dynamics method for Research on flame retardants: ATH-filled polyethylene, J Vaari and A Paajanen, COMPUTATIONAL MATERIALS SCIENCE, 153, 103-112 (2018). (DOI: 10.1016/j.commatsci.2018.06.032) (abstract)
Mechanical and electronic properties of graphene nanomesh heterojunctions, J Zhang and WX Zhang and T Ragab and C Basaran, COMPUTATIONAL MATERIALS SCIENCE, 153, 64-72 (2018). (DOI: 10.1016/j.commatsci.2018.06.026) (abstract)
Molecular dynamics study on the mechanical properties of carbon doped single-layer polycrystalline boron-nitride nanosheets, AN Jam and R Abadi and M Izadifar and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 153, 16-27 (2018). (DOI: 10.1016/j.commatsci.2018.06.011) (abstract)
Interaction between Dislocation and Twinning Boundary under Incremental Loading in alpha-Titanium, XY Liu and H Zhang and XL Cheng, CHINESE PHYSICS LETTERS, 35, 116201 (2018). (DOI: 10.1088/0256-307X/35/11/116201) (abstract)
Liquid-crystal Assembly of Semiflexible-coil/Homopolymer Blends: a Dissipative Particle Dynamics Study, YY Wang and QL Song and LL He, CHINESE JOURNAL OF POLYMER SCIENCE, 36, 1200-1206 (2018). (DOI: 10.1007/s10118-018-2122-y) (abstract)
Revisiting electrolyte thermodynamic models: Insights from molecular simulations, N Hossain and A Ravichandran and R Khare and CC Chen, AICHE JOURNAL, 64, 3728-3734 (2018). (DOI: 10.1002/aic.16327) (abstract)
Modeling and simulations of nanofluids using classical molecular dynamics: Particle size and temperature effects on thermal conductivity, E Achhal and H Jabraoui and S Zeroual and H Loulijat and A Hasnaoui and S Ouaskit, ADVANCED POWDER TECHNOLOGY, 29, 2434-2439 (2018). (DOI: 10.1016/j.apt.2018.06.023) (abstract)
The role of the interface stiffness tensor on grain boundary dynamics, F Abdeljawad and SM Foiles and AP Moore and AR Hinkle and CM Barr and NM Heckman and K Hattar and BL Boyce, ACTA MATERIALIA, 158, 440-453 (2018). (DOI: 10.1016/j.actamat.2018.06.025) (abstract)
Shock-induced amorphization in silicon carbide, S Zhao and R Flanagan and EN Hahn and B Kad and BA Remington and CE Wehrenberg and R Cauble and K More and MA Meyers, ACTA MATERIALIA, 158, 206-213 (2018). (DOI: 10.1016/j.actamat.2018.07.047) (abstract)
Cross-slip of long dislocations in FCC solid solutions, WG Nohring and WA Curtin, ACTA MATERIALIA, 158, 95-117 (2018). (DOI: 10.1016/j.actamat.2018.05.027) (abstract)
Lamellae-Parking Garage Structure-Lamellae Transition in Densely Grafted Layers of Amphiphilic Homopolymers: Impact of Polymerization Degree, AA Lazutin and VV Vasilevskaya, ACS OMEGA, 3, 12967-12974 (2018). (DOI: 10.1021/acsomega.8b01643) (abstract)
Effect of Polymer Polarity on Ion Transport: A Competition between Ion Aggregation and Polymer Segmental Dynamics, BK Wheatle and NA Lynd and V Ganesan, ACS MACRO LETTERS, 7, 1149-1154 (2018). (DOI: 10.1021/acsmacrolett.8b00594) (abstract)
ATOMISTIC MODELLING OF 2D STRESS DISTRIBUTION AROUND DISCONTINUITIES, I Trapic and R Pezer and J Soric, TRANSACTIONS OF FAMENA, 42, 47-60 (2018). (DOI: 10.21278/TOF.42303) (abstract)
The Density of Oil/Gas Mixtures: Insights From Molecular Simulations, M Mehana and M Fahes and LL Huang, SPE JOURNAL, 23, 1798-1808 (2018). (DOI: 10.2118/187297-PA) (abstract)
Coupled atomistic discrete dislocation method in 3D Part II: Validation of the method, M Hodapp and G Anciaux and JF Molinari and WA Curtin, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 119, 1-19 (2018). (DOI: 10.1016/j.jmps.2018.05.003) (abstract)
EFFECT OF THE NANOFILLER SHAPE ON THE CONDUCTIVE NETWORK FORMATION OF POLYMER NANOCOMPOSITES VIA A COARSE-GRAINED SIMULATION, FZ Li and H Zhang and TT Li and J Liu and YY Gao and LQ Zhang, RUBBER CHEMISTRY AND TECHNOLOGY, 91, 757-766 (2018). (DOI: 10.5254/rct.18.81546) (abstract)
Atomic scale analysis of the corrosion characteristics of Cu-Li solid- liquid interfaces, C Xu and XC Meng and XG Sun and XL Gan and P Li and SF Xiao and HQ Deng and XF Li and WY Hu, JOURNAL OF ALLOYS AND COMPOUNDS, 763, 1-10 (2018). (DOI: 10.1016/j.jallcom.2018.05.320) (abstract)
Quantized prediction of coefficients of thermal expansion of 3-D CNT- Graphene junctioned carbon nanostructures, S Sihn and AK Roy and BL Farmer, COMPOSITES SCIENCE AND TECHNOLOGY, 166, 46-53 (2018). (DOI: 10.1016/j.compscitech.2018.01.005) (abstract)
Simulating the effects of carbon nanotube continuity and interfacial bonding on composite strength and stiffness, BD Jensen and GM Odegard and JW Kim and G Sauti and EJ Siochi and KE Wise, COMPOSITES SCIENCE AND TECHNOLOGY, 166, 10-19 (2018). (DOI: 10.1016/j.compscitech.2018.02.008) (abstract)
Machine learning electron density in sulfur crosslinked carbon nanotubes, JM Alred and KV Bets and Y Xie and BI Yakobson, COMPOSITES SCIENCE AND TECHNOLOGY, 166, 3-9 (2018). (DOI: 10.1016/j.compscitech.2018.03.035) (abstract)
Diffusivity and Solubility of Oxygen in Solvents for Metal/Oxygen Batteries: A Combined Theoretical and Experimental Study, A Schurmann and R Haas and M Murat and N Kuritz and M Balaish and Y Ein-Eli and J Janek and A Natan and D Schroder, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 165, A3095-A3099 (2018). (DOI: 10.1149/2.0601813jes) (abstract)
Dynamics of a binary mixture of non-spherical molecules: Test of Hydrodynamic predictions, S Sarkar and T Samanta and B Bagchi, JOURNAL OF CHEMICAL PHYSICS, 149, 124508 (2018). (DOI: 10.1063/1.5045784) (abstract)
Coarse-grained modeling of multiphase interactions at microscale, P Huang and LM Shen and YX Gan and GD Nguyen and A El-Zein and F Maggi, JOURNAL OF CHEMICAL PHYSICS, 149, 124505 (2018). (DOI: 10.1063/1.5038903) (abstract)
Density correlation in liquid surfaces: Bedeaux-Weeks high order terms and non capillary wave background, J Hernandez-Munoz and E Chacon and P Tarazona, JOURNAL OF CHEMICAL PHYSICS, 149, 124704 (2018). (DOI: 10.1063/1.5049874) (abstract)
Continuously variable atomic structure in monatomic metallic glasses through active icosahedral dynamics below glass transition temperature, DH Xu and FZ Chen, JOURNAL OF APPLIED PHYSICS, 124, 125101 (2018). (DOI: 10.1063/1.5049448) (abstract)
Flexibility of nanolayers and stacks: implications in the nanostructuration of clays, T Honorio and L Brochard and M Vandamme and A Lebee, SOFT MATTER, 14, 7354-7367 (2018). (DOI: 10.1039/c8sm01359d) (abstract)
Shear rate dependent margination of sphere-like, oblate-like and prolate-like micro-particles within blood flow, HL Ye and ZQ Shen and Y Li, SOFT MATTER, 14, 7401-7419 (2018). (DOI: 10.1039/c8sm01304g) (abstract)
Competing roles of interfaces and matrix grain size in the deformation and failure of polycrystalline Cu-graphene nanolayered composites under shear loading, S Zhang and YF Xu and XY Liu and SN Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 23694-23701 (2018). (DOI: 10.1039/c8cp04481c) (abstract)
Towards a coarse-grained model of the peptoid backbone: the case of N,N-dimethylacetamide, P Du and SW Rick and R Kumar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 23386-23396 (2018). (DOI: 10.1039/c8cp03283a) (abstract)
Piezoelectric effects on the resonance frequencies of boron nitride nanosheets, J Zhang and JL Zhou, NANOTECHNOLOGY, 29, 395703 (2018). (DOI: 10.1088/1361-6528/aad1b5) (abstract)
Lower Limit of Interfacial Thermal Resistance across the Interface between an Imidazolium Ionic Liquid and Solid Surface, C Qian and YL Wang and HY He and F Huo and N Wei and SJ Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 22194-22200 (2018). (DOI: 10.1021/acs.jpcc.8b06974) (abstract)
Prediction of chi Parameter of Polymer Blends by Combining Molecular Simulations and Integral Equation Theory, A Ravichandran and CC Chen and R Khare, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 9022-9031 (2018). (DOI: 10.1021/acs.jpcb.8b06684) (abstract)
Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: III. Dynamics and Spectroscopy, T Brinzer and CA Daly and C Allison and S Garrett-Roe and SA Corcelli, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8931-8942 (2018). (DOI: 10.1021/acs.jpcb.8b05659) (abstract)
Modeling the Phase-Change Memory Material, Ge2Sb2Te5, with a Machine- Learned Interatomic Potential, FC Mocanu and K Konstantinou and TH Lee and N Bernstein and VL Deringer and G Csanyi and SR Elliott, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8998-9006 (2018). (DOI: 10.1021/acs.jpcb.8b06476) (abstract)
Modelling realistic microgels in an explicit solvent, F Camerin and N Gnan and L Rovigatti and E Zaccarelli, SCIENTIFIC REPORTS, 8, 14426 (2018). (DOI: 10.1038/s41598-018-32642-5) (abstract)
Surface Fluctuations Dominate the Slow Glassy Dynamics of Polymer- Grafted Colloid Assemblies, M Asai and A Cacciuto and SK Kumar, ACS CENTRAL SCIENCE, 4, 1179-1184 (2018). (DOI: 10.1021/acscentsci.8b00352) (abstract)
All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene, PAT Olsson and PJ in't Veld and E Andreasson and E Bergvall and EP Jutemar and V Petersson and GC Rutledge and M Kroon, POLYMER, 153, 305-316 (2018). (DOI: 10.1016/j.polymer.2018.07.075) (abstract)
Mechanism of contact pressure-induced friction at the amorphous carbon/alpha olefin interface, XW Li and AY Wang and KR Lee, NPJ COMPUTATIONAL MATERIALS, 4, 53 (2018). (DOI: 10.1038/s41524-018-0111-x) (abstract)
Nanoscale Resolution of Electric-field Induced Motion in Ionic Diblock Copolymer Thin Films, JW Dugger and W Li and MT Chen and TE Long and RJL Welbourn and MWA Skoda and JF Browning and R Kumar and BS Lokitz, ACS APPLIED MATERIALS & INTERFACES, 10, 32678-32687 (2018). (DOI: 10.1021/acsami.8b11220) (abstract)
Effect of pentagonal-coordinated surface on crystal nucleation of an undercooled melt, A Pasturel and N Jakse, SCIENTIFIC REPORTS, 8, 14314 (2018). (DOI: 10.1038/s41598-018-32594-w) (abstract)
From Graphene-like Sheet Stabilized Emulsions to Composite Polymeric Foams: Molecular Dynamics Simulations, ZL Wang and HY Liang and DH Adamson and AV Dobrynin, MACROMOLECULES, 51, 7360-7367 (2018). (DOI: 10.1021/acs.macromol.8b01082) (abstract)
Solvent and Substrate Induced Synergistic Ordering in Block Copolymer Thin Films, A Modi and A Karim and M Tsige, MACROMOLECULES, 51, 7186-7196 (2018). (DOI: 10.1021/acs.macromol.8b00816) (abstract)
The Effect of Intrachain Cross-Linking on the Thermomechanical Behavior of Bulk Polymers Assembled Solely from Single Chain Polymer Nanoparticles, S Bae and O Galant and CE Diesendruck and MN Silberstein, MACROMOLECULES, 51, 7160-7168 (2018). (DOI: 10.1021/acs.macromol.8b01027) (abstract)
A Rationally Designed Route to the One-Pot Synthesis of Right Bipyramidal Nanocrystals of Copper, ZH Lyu and MH Xie and KD Gilroy and ZD Hood and M Zhao and S Zhou and JY Liu and YN Xia, CHEMISTRY OF MATERIALS, 30, 6469-6477 (2018). (DOI: 10.1021/acs.chemmater.8b02913) (abstract)
Short and medium-range orders in Co3Al metallic glass, M Kbirou and S Trady and A Hasnaoui and M Mazroui, CHEMICAL PHYSICS, 513, 58-66 (2018). (DOI: 10.1016/j.chemphys.2018.06.018) (abstract)
Capillary forces on a small particle at a liquid-vapor interface: Theory and simulation, YF Tang and SF Cheng, PHYSICAL REVIEW E, 98, 032802 (2018). (DOI: 10.1103/PhysRevE.98.032802) (abstract)
Multipoint segmental repulsive potential for entangled polymer simulations with dissipative particle dynamics, N Iwaoka and K Hagita and H Takano, JOURNAL OF CHEMICAL PHYSICS, 149, 114901 (2018). (DOI: 10.1063/1.5046755) (abstract)
Effect of atomic order/disorder on Cr segregation in Ni-Fe alloys, G Arora and KD Rawat and DS Aidhy, JOURNAL OF APPLIED PHYSICS, 124, 115303 (2018). (DOI: 10.1063/1.5027521) (abstract)
Coarse-graining simulation approaches for polymer melts: the effect of potential range on computational efficiency, M Dinpajooh and MG Guenza, SOFT MATTER, 14, 7126-7144 (2018). (DOI: 10.1039/c8sm00868j) (abstract)
Nanoparticle-induced ion-sensitive reduction in decane-water interfacial tension, BY Wen and CZ Sun and BF Bai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22796-22804 (2018). (DOI: 10.1039/c8cp04041a) (abstract)
Probing the chirality-dependent elastic properties and crack propagation behavior of single and bilayer stanene, A Mahata and T Mukhopadhyay, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22768-22782 (2018). (DOI: 10.1039/c8cp03892a) (abstract)
The thermal boundary resistance at semiconductor interfaces: a critical appraisal of the Onsager vs. Kapitza formalisms, R Rurali and X Cartoixa and D Bedeaux and S Kjelstrup and L Colombo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22623-22628 (2018). (DOI: 10.1039/c8cp02104j) (abstract)
Viscous interfacial layer formation causes electroosmotic mobility reversal in monovalent electrolytes, M Rezaei and AR Azimian and AR Pishevar and DJ Bonthuis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22517-22524 (2018). (DOI: 10.1039/c8cp03655a) (abstract)
Optical properties and charge distribution in rod- shape DNA- silver cluster emitters, MI Taccone and M Berdakin and GA Pino and CG Sanchez, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22510-22516 (2018). (DOI: 10.1039/c8cp03895c) (abstract)
Design of binary polymer brushes with tuneable functionality, I Bos and H Merlitz and A Rosenthal and P Uhlmann and JU Sommer, SOFT MATTER, 14, 7237-7245 (2018). (DOI: 10.1039/c8sm01108g) (abstract)
Rolling and slipping of droplets on superhydrophobic surfaces, AFW Smith and K Mahelona and SC Hendy, PHYSICAL REVIEW E, 98, 033113 (2018). (DOI: 10.1103/PhysRevE.98.033113) (abstract)
Glass relaxation and hysteresis of the glass transition by molecular dynamics simulations, ZG Liu and YS Hu and X Li and WY Song and S Goyal and M Micoulaut and M Bauchy, PHYSICAL REVIEW B, 98, 104205 (2018). (DOI: 10.1103/PhysRevB.98.104205) (abstract)
Dynamic formation of nanodiamond precursors from the decomposition of carbon suboxide (C3O2) under extreme conditions-A ReaxFF study, X Bidault and N Pineau, JOURNAL OF CHEMICAL PHYSICS, 149, 114301 (2018). (DOI: 10.1063/1.5028456) (abstract)
Theory of thin-film-mediated exfoliation of van der Waals bonded layered materials, H Sun and EW Sirott and J Mastandrea and HM Gramling and YZ Zhou and M Poschmann and HK Taylor and JW Ager and DC Chrzan, PHYSICAL REVIEW MATERIALS, 2, 094004 (2018). (DOI: 10.1103/PhysRevMaterials.2.094004) (abstract)
Pressure-Induced Densification of Ice I-h under Triaxial Mechanical Compression: Dissociation versus Retention of Crystallinity for Intermediate States in Atomistic and Coarse-Grained Water Models, Q Guo and MR Ghaani and PK Nandi and NJ English, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 5267-5274 (2018). (DOI: 10.1021/acs.jpclett.8b02270) (abstract)
Relating Interfacial Order to Sum Frequency Generation with Ab Initio Simulations of the Aqueous Al2O3(0001) and (11(2)over-bar0) Interfaces, M DelloStritto and SM Piontek and ML Klein and E Borguet, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 21284-21294 (2018). (DOI: 10.1021/acs.jpcc.8b02809) (abstract)
{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials, JJ Moller and M Mrovec and I Bleskov and J Neugebauer and T Hammerschmidt and R Drautz and C Elsasser and T Hickel and E Bitzek, PHYSICAL REVIEW MATERIALS, 2, 093606 (2018). (DOI: 10.1103/PhysRevMaterials.2.093606) (abstract)
Methane Hydrate Nucleation within Elastic Confined Spaces: Suitable Spacing and Elasticity Can Accelerate the Nucleation, JP Hou and DS Bai and W Zhou, LANGMUIR, 34, 10889-10896 (2018). (DOI: 10.1021/acs.langmuir.8b02387) (abstract)
Chiral Separation via Molecular Sieving: A Computational Screening of Suitable Functionalizations for Nanoporous Graphene, SM Fruehwirth and R Meyer and AW Hauser, CHEMPHYSCHEM, 19, 2331-2339 (2018). (DOI: 10.1002/cphc.201800413) (abstract)
Microstructure- and concentration-dependence of lithium diffusion in the silicon anode: Kinetic Monte Carlo simulations and complex network analysis, C Chang and XY Li and ZP Xu, APPLIED PHYSICS LETTERS, 113, 121904 (2018). (DOI: 10.1063/1.5022334) (abstract)
Graphene/hexagonal boron nitride heterostructures: Mechanical properties and fracture behavior from nanoindentation simulations, G Mallick and RM Elder, APPLIED PHYSICS LETTERS, 113, 121902 (2018). (DOI: 10.1063/1.5047782) (abstract)
A local resonance mechanism for thermal rectification in pristine/branched graphene nanoribbon junctions, XK Chen and J Liu and ZX Xie and Y Zhang and YX Deng and KQ Chen, APPLIED PHYSICS LETTERS, 113, 121906 (2018). (DOI: 10.1063/1.5053233) (abstract)
Three-dimensional X-ray diffraction imaging of dislocations in polycrystalline metals under tensile loading, MJ Cherukara and R Pokharel and TS O'Leary and JK Baldwin and E Maxey and W Cha and J Maser and RJ Harder and SJ Fensin and RL Sandberg, NATURE COMMUNICATIONS, 9, 3776 (2018). (DOI: 10.1038/s41467-018-06166-5) (abstract)
Molecular dynamics study on the weakening effect of moisture content on graphene oxide reinforced cement composite, Y Zhang and TJ Yang and YT Jia and DS Hou and HB Li and JY Jiang and JR Zhang, CHEMICAL PHYSICS LETTERS, 708, 177-182 (2018). (DOI: 10.1016/j.cplett.2018.08.023) (abstract)
First-principles study on the hydroxyl migration from inner to surface in hydroxyapatite, X Wang and L Zhang and Q Zeng and G Jiang and ML Yang, APPLIED SURFACE SCIENCE, 452, 381-388 (2018). (DOI: 10.1016/j.apsusc.2018.05.050) (abstract)
Nonlinear elastic response of single crystal Cu under uniaxial loading by molecular dynamics study, L Zhang and C Lu and AK Tie, MATERIALS LETTERS, 227, 236-239 (2018). (DOI: 10.1016/j.matlet.2018.05.094) (abstract)
Statistical analysis of grain boundary mobility in Al simulated using a modified synthetic driving force molecular dynamics method, L Yang and CM Lai and SY Li, MATERIALS LETTERS, 227, 90-92 (2018). (DOI: 10.1016/j.matlet.2018.05.044) (abstract)
Molecular dynamics study of water evaporation enhancement through a capillary graphene bilayer with tunable hydrophilicity, HT Kieu and B Liu and H Zhang and K Zhou and AWK Law, APPLIED SURFACE SCIENCE, 452, 372-380 (2018). (DOI: 10.1016/j.apsusc.2018.04.216) (abstract)
Size dependent flexoelectric and mechanical properties of barium titanate nanobelt: A molecular dynamics study, B He and B Javvaji and XY Zhuang, PHYSICA B-CONDENSED MATTER, 545, 527-535 (2018). (DOI: 10.1016/j.physb.2018.01.031) (abstract)
The nature of liquid structure and liquid-liquid phase transition via the atoms loyalty model, SL Zhang and CG Xue and XY Wang and W Gao, PHYSICA B-CONDENSED MATTER, 545, 433-437 (2018). (DOI: 10.1016/j.physb.2018.07.009) (abstract)
Size and shape-dependent melting mechanism of Pd nanoparticles, M Kateb and M Azadeh and P Marashi and S Ingvarsson, JOURNAL OF NANOPARTICLE RESEARCH, 20, 251 (2018). (DOI: 10.1007/s11051-018-4355-7) (abstract)
Formation of stretched fibrils and nanohybrid shish-kebabs in isotactic polypropylene-based nanocomposites by application of a dynamic oscillatory shear, LW Li and W Li and LH Geng and BY Chen and HY Mi and KL Hong and XF Peng and TR Kuang, CHEMICAL ENGINEERING JOURNAL, 348, 546-556 (2018). (DOI: 10.1016/j.cej.2018.04.197) (abstract)
Role of atomic-scale chemical heterogeneities in improving the plasticity of Cu-Zr-Ag bulk amorphous alloys, HK Kim and JP Ahn and BJ Lee and KW Park and JC Lee, ACTA MATERIALIA, 157, 209-217 (2018). (DOI: 10.1016/j.actamat.2018.07.040) (abstract)
Characterization of ZnO as substrate for DSSC, CM Wettstein and CG Sanchez, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 21910-21916 (2018). (DOI: 10.1039/c8cp01709c) (abstract)
3-D manipulation of a single nano-droplet on graphene with an electrowetting driving scheme: critical condition and tunability, J Zeng and SW Zhang and KR Tang and G Chen and W Yuan and Y Tang, NANOSCALE, 10, 16079-16086 (2018). (DOI: 10.1039/c8nr03330g) (abstract)
Evaluating the effect of different test parameters on the tensile mechanical properties of single crystal silver nanowires using molecular dynamics simulation, J Sarkar and DK Das, JOURNAL OF NANOPARTICLE RESEARCH, 20, 247 (2018). (DOI: 10.1007/s11051-018-4339-7) (abstract)
Interface Roughness, Carrier Localization, and Wave Function Overlap in c-Plane (In, Ga) N/GaN Quantum Wells: Interplay of Well Width, Alloy Microstructure, Structural Inhomogeneities, and Coulomb Effects, DSP Tanner and JM McMahon and S Schulz, PHYSICAL REVIEW APPLIED, 10, 034027 (2018). (DOI: 10.1103/PhysRevApplied.10.034027) (abstract)
Temperature effects in the thermal conductivity of aligned amorphous polyethylene-A molecular dynamics study, R Muthaiah and J Garg, JOURNAL OF APPLIED PHYSICS, 124, 105102 (2018). (DOI: 10.1063/1.5041000) (abstract)
Understanding three-body contributions to coarse-grained force fields, C Scherer and D Andrienko, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22387-22394 (2018). (DOI: 10.1039/c8cp00746b) (abstract)
Molecular investigation of the wettability of rough surfaces using molecular dynamics simulation, H Yaghoubi and M Foroutan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22308-22319 (2018). (DOI: 10.1039/c8cp03762k) (abstract)
Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations, GCQ da Silva and TM Cardozo and GW Amarante and CRA Abreu and BAC Horta, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 21988-21998 (2018). (DOI: 10.1039/c8cp02455c) (abstract)
On the universality of the flow properties of soft- particle glasses, TF Liu and F Khabaz and RT Bonnecaze and M Cloitre, SOFT MATTER, 14, 7064-7074 (2018). (DOI: 10.1039/c8sm01153b) (abstract)
Seawater desalination using pillared graphene as a novel nano-membrane in reverse osmosis process: nonequilibrium MD simulation study, SJ Mandizadeh and EK Goharshadi and G Akhlamadi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22241-22248 (2018). (DOI: 10.1039/c8cp02820f) (abstract)
Methanol as a hydrate inhibitor and hydrate activator, B Kvamme and J Selvag and N Saeidi and T Kuznetsova, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 21968-21987 (2018). (DOI: 10.1039/c8cp02447b) (abstract)
Molecular dynamics simulation of the electrical conductive network formation of polymer nanocomposites with polymer-grafted nanorods, FZ Li and XH Duan and H Zhang and B Li and J Liu and YY Gao and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 21822-21831 (2018). (DOI: 10.1039/c8cp02809e) (abstract)
Memory formation in cyclically deformed amorphous solids and sphere assemblies, M Adhikari and S Sastry, EUROPEAN PHYSICAL JOURNAL E, 41, 105 (2018). (DOI: 10.1140/epje/i2018-11717-5) (abstract)
Molecular Simulations of Binary Gas Mixture Transport and Separation in Slit Nanopores, TH Wu and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 20727-20735 (2018). (DOI: 10.1021/acs.jpcc.8b04976) (abstract)
Negatively charged nanoporous membrane for a dendrite-free alkaline zinc-based flow battery with long cycle life, ZZ Yuan and XQ Liu and WB Xu and YQ Duan and HM Zhang and XF Li, NATURE COMMUNICATIONS, 9, 3731 (2018). (DOI: 10.1038/s41467-018-06209-x) (abstract)
Investigation of Li+ Cation Coordination and Transportation, by Molecular Modeling and NMR Studies, in a LiNTf2-Doped Ionic Liquid- Vinylene Carbonate Mixture, E Bolimowska and F Castiglione and J Devemy and H Rouault and A Mele and AAH Padua and CC Santini, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8560-8569 (2018). (DOI: 10.1021/acs.jpcb.8b05231) (abstract)
Polarizable Molecular Dynamics and Experiments of 1,2-Dimethoxyethane Electrolytes with Lithium and Sodium Salts: Structure and Transport Properties, TP Liyana-Arachchi and JB Haskins and CM Burke and KM Diederichsen and BD McCloskey and JW Lawson, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8548-8559 (2018). (DOI: 10.1021/acs.jpcb.8b03445) (abstract)
The race to the bottom: approaching the ideal glass?, CP Royall and F Turci and S Tatsumi and J Russo and J Robinson, JOURNAL OF PHYSICS- CONDENSED MATTER, 30, 363001 (2018). (DOI: 10.1088/1361-648X/aad10a) (abstract)
Generation of Frenkel defects above the Debye temperature by proliferation of phonons near the Brillouin zone edge, M Jongmanns and R Raj and DE Wolf, NEW JOURNAL OF PHYSICS, 20, 093013 (2018). (DOI: 10.1088/1367-2630/aadd5a) (abstract)
Atomistic modeling of grain boundary motion as a random walk, DK Chen and Y Kulkarni, PHYSICAL REVIEW MATERIALS, 2, 093605 (2018). (DOI: 10.1103/PhysRevMaterials.2.093605) (abstract)
Supported Two-Dimensional Materials under Ion Irradiation: The Substrate Governs Defect Production, S Kretschmer and M Maslov and S Ghaderzadeh and M Ghorbani-Asl and G Hlawacek and AV Krasheninnikov, ACS APPLIED MATERIALS & INTERFACES, 10, 30827-30836 (2018). (DOI: 10.1021/acsami.8b08471) (abstract)
Entropic forces drive clustering and spatial localization of influenza A M2 during viral budding, JJ Madsen and JMA Grime and JS Rossman and GA Voth, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, E8595-E8603 (2018). (DOI: 10.1073/pnas.1805443115) (abstract)
Quantum-accurate spectral neighbor analysis potential models for Ni-Mo binary alloys and fcc metals, XG Li and CZ Hu and C Chen and Z Deng and J Luo and SP Ong, PHYSICAL REVIEW B, 98, 094104 (2018). (DOI: 10.1103/PhysRevB.98.094104) (abstract)
Re-entrant Phase Transitions and Dynamics of a Nanoconfined Ionic Liquid, S Mossa, PHYSICAL REVIEW X, 8, 031062 (2018). (DOI: 10.1103/PhysRevX.8.031062) (abstract)
Scaling Behavior of Anisotropy Relaxation in Deformed Polymers, CN Lam and WS Xu and WR Chen and Z Wang and CB Stanley and JMY Carrillo and D Uhrig and WY Wang and KL Hong and Y Liu and L Porcar and C Do and GS Smith and BG Sumpter and YY Wang, PHYSICAL REVIEW LETTERS, 121, 117801 (2018). (DOI: 10.1103/PhysRevLett.121.117801) (abstract)
Design Rules for Highly Conductive Polymeric Ionic Liquids from Molecular Dynamics Simulations, YZ Cheng and JH Yang and JH Hung and TK Patra and DS Simmons, MACROMOLECULES, 51, 6630-6644 (2018). (DOI: 10.1021/acs.macromol.8b00572) (abstract)
Kinetics studies and characterization of poly(furfuryl alcohol) for use as bio-based furan novolacs, JM Sadler and IC Yeh and FR Toulan and IM McAninch and BC Rinderspacher and JJ La Scala, JOURNAL OF APPLIED POLYMER SCIENCE, 135, 46608 (2018). (DOI: 10.1002/app.46608) (abstract)
Fracture of monolayer germanene: A molecular dynamics study, MQ Le, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850241 (2018). (DOI: 10.1142/S0217979218502417) (abstract)
Structural and optical properties of InAs/(In)GaAs/GaAs quantum dots with single-photon emission in the telecom C-band up to 77 K, C Carmesin and F Olbrich and T Mehrtens and M Florian and S Michael and S Schreier and C Nawrath and M Paul and J Hoschele and B Gerken and J Kettler and SL Portalupi and M Jetter and P Michler and A Rosenauer and F Jahnke, PHYSICAL REVIEW B, 98, 125407 (2018). (DOI: 10.1103/PhysRevB.98.125407) (abstract)
Free energy of grain boundary phases: Atomistic calculations for Sigma 5(310)001 grain boundary in Cu, R Freitas and RE Rudd and M Asta and T Frolov, PHYSICAL REVIEW MATERIALS, 2, 093603 (2018). (DOI: 10.1103/PhysRevMaterials.2.093603) (abstract)
Efficient search of compositional space for hybrid organic-inorganic perovskites via Bayesian optimization, HC Herbol and WC Hu and P Frazier and P Clancy and M Poloczek, NPJ COMPUTATIONAL MATERIALS, 4, 51 (2018). (DOI: 10.1038/s41524-018-0106-7) (abstract)
Predictive modeling of misfit dislocation induced strain relaxation effect on self-rolling of strain-engineered nanomembranes, C Chen and PF Song and FC Meng and PF Ou and XY Liu and J Song, APPLIED PHYSICS LETTERS, 113, 112104 (2018). (DOI: 10.1063/1.5046314) (abstract)
New insights into the atomic structure of amorphous TiO2 using tight- binding molecular dynamics, K Yang and A Kachmar and B Wang and NMA Krishnan and M Balonis and G Sant and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 149, 094501 (2018). (DOI: 10.1063/1.5042783) (abstract)
Parameter-Free Multiscale Simulation Realising Quantitative Prediction of Hole and Electron Mobilities in Organic Amorphous System with Multiple Frontier Orbitals, S Kubo and H Kaji, SCIENTIFIC REPORTS, 8, 13462 (2018). (DOI: 10.1038/s41598-018-31722-w) (abstract)
Acoustothermal Atomization of Water Nanofilms, R Pillai and MK Borg and JM Reese, PHYSICAL REVIEW LETTERS, 121, 104502 (2018). (DOI: 10.1103/PhysRevLett.121.104502) (abstract)
Systematic molecular model development with reliable charge distributions for gaseous adsorption in nanoporous materials, EH Cho and LC Lin, JOURNAL OF MATERIALS CHEMISTRY A, 6, 16029-16042 (2018). (DOI: 10.1039/c8ta03737j) (abstract)
Viscosity and self-diffusion of supercooled and stretched water from molecular dynamics simulations, PM de Hijes and E Sanz and L Joly and C Valeriani and F Caupin, JOURNAL OF CHEMICAL PHYSICS, 149, 094503 (2018). (DOI: 10.1063/1.5042209) (abstract)
Dissipative particle dynamics modeling of hydrogel swelling by osmotic ensemble method, SS Chen and X Yong, JOURNAL OF CHEMICAL PHYSICS, 149, 094904 (2018). (DOI: 10.1063/1.5045100) (abstract)
Looking at the dynamical heterogeneity in a supercooled polymer system through isoconfigurational ensemble, C Balbuena and MM Gianetti and ER Soule, JOURNAL OF CHEMICAL PHYSICS, 149, 094506 (2018). (DOI: 10.1063/1.5039644) (abstract)
A study of irradiation effects in TiO2 using molecular dynamics simulation and complementary in situ transmission electron microscopy, BJ Cowen and MS El-Genk and K Hattar and SA Briggs, JOURNAL OF APPLIED PHYSICS, 124, 095901 (2018). (DOI: 10.1063/1.5045491) (abstract)
Tension-compression asymmetry in plasticity of nanotwinned 3C-SiC nanocrystals, SZ Chavoshi and SZ Xu, JOURNAL OF APPLIED PHYSICS, 124, 095103 (2018). (DOI: 10.1063/1.5046949) (abstract)
Dynamics of supercoiled DNA with complex knots: large-scale rearrangements and persistent multi-strand interlocking, L Coronel and A Suma and C Micheletti, NUCLEIC ACIDS RESEARCH, 46, 7533-7541 (2018). (DOI: 10.1093/nar/gky523) (abstract)
Origin of Flexibility of Organic-Inorganic Aerogels: Insights from Atomistic Simulations, S Urata and AT Kuo and H Murofushi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 20555-20563 (2018). (DOI: 10.1021/acs.jpcc.8b06409) (abstract)
Effect of Surface Interatomic Potential on Thermal Accommodation Coefficients Derived from Molecular Dynamics, TA Sipkens and KJ Daun, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 20431-20443 (2018). (DOI: 10.1021/acs.jpcc.8b06394) (abstract)
Thermodynamics and Kinetics of Carbon Dioxide Adsorption on HiPco Nanotubes, J Petucci and BA Russell and S Banjara and AD Migone and MM Calbi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 20410-20418 (2018). (DOI: 10.1021/acs.jpcc.8b06156) (abstract)
Ultrasharp h-BN Nanocones and the Origin of Their High Mechanical Stiffness and Large Dipole Moment, DG Kvashnin and AT Matveev and OI Lebedev and BI Yakobson and D Golberg and PB Sorokin and DV Shtansky, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 5086-5091 (2018). (DOI: 10.1021/acs.jpclett.8b02122) (abstract)
Tunable twin stability and an accurate magnesium interatomic potential for dislocation-twin interactions, ZR Pei and H Sheng and X Zhang and R Li and B Svendsen, MATERIALS & DESIGN, 153, 232-241 (2018). (DOI: 10.1016/j.matdes.2018.04.085) (abstract)
Curvature dependence of heat transfer at a fluid-solid interface, A Dinler and RW Barber and SK Stefanov and DR Emerson, PHYSICAL REVIEW E, 98, 033104 (2018). (DOI: 10.1103/PhysRevE.98.033104) (abstract)
Temperature dependence of the Young's modules of polymers calculated using a hybrid molecular mechanics-molecular dynamics method, IH Sahputra and A Alexiadis and MJ Adams, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 355901 (2018). (DOI: 10.1088/1361-648X/aad588) (abstract)
Energetics and kinetics of vacancy defects in 4H-SiC, RK Defo and XY Zhang and D Bracher and G Kim and E Hu and E Kaxiras, PHYSICAL REVIEW B, 98, 104103 (2018). (DOI: 10.1103/PhysRevB.98.104103) (abstract)
Graphene oxide nanosheets synthesized by ultrasound: Experiment versus MD simulation, A Esmaeili and MH Entezari and EK Goharshadi, APPLIED SURFACE SCIENCE, 451, 112-120 (2018). (DOI: 10.1016/j.apsusc.2018.04.214) (abstract)
Scratching an Al/Si Interface: Molecular Dynamics Study of a Composite Material, ZB Zhang and IA Alhafez and HM Urbassek, TRIBOLOGY LETTERS, 66, 86 (2018). (DOI: 10.1007/s11249-018-1038-6) (abstract)
Energetic design of grain boundary networks for toughening of nanocrystalline oxides, A Bokov and SL Zhang and L Feng and SJ Dillon and R Faller and RHR Castro, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 38, 4260-4267 (2018). (DOI: 10.1016/j.jeurceramsoc.2018.05.007) (abstract)
Mechanical instabilities in the modeling of phase transitions of titanium, D Dickel and CD Barrett and RL Carino and MI Baskes and MF Horstemeyer, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 065002 (2018). (DOI: 10.1088/1361-651X/aac95d) (abstract)
Thermal diode using controlled capillary in heterogeneous nanopores, T Avanessian and G Hwang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 124, 201-209 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.03.039) (abstract)
Uncertainties in the predictions of thermo-physical properties of thermo-plastic polymers via molecular dynamics, L Alzate-Vargas and ME Fortunato and B Haley and CY Li and CM Colina and A Strachan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 065007 (2018). (DOI: 10.1088/1361-651X/aace68) (abstract)
A novel model for analysis of multilayer graphene sheets taking into account the interlayer shear effect, M Nikfar and M Asghari, MECCANICA, 53, 3061-3082 (2018). (DOI: 10.1007/s11012-018-0861-z) (abstract)
A nonlocal continuum model for the buckling of carbon honeycombs, J Zhang, MECCANICA, 53, 2999-3013 (2018). (DOI: 10.1007/s11012-018-0854-y) (abstract)
Computational modeling of graphene nanopore for using in DNA sequencing devices, R Abadi and M Izadifar and M Sepahi and N Alajlan and T Rabczuk, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 103, 403-416 (2018). (DOI: 10.1016/j.physe.2018.05.003) (abstract)
Thermal conductivity of single-layer MoS2: A comparative study between 1H and 1T ' phases, C Zhang and CX Wang and T Rabczuk, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 103, 294-299 (2018). (DOI: 10.1016/j.physe.2018.06.007) (abstract)
Molecular dynamics simulations of high-energy displacement cascades in hcp-Zr, W Zhou and JT Tian and QJ Feng and J Zheng and XK Liu and JM Xue and DZ Qian and SM Peng, JOURNAL OF NUCLEAR MATERIALS, 508, 540-545 (2018). (DOI: 10.1016/j.jnucmat.2018.06.002) (abstract)
Effects of the short-range repulsive potential on cascade damage in iron, J Byggmastar and F Granberg and K Nordlund, JOURNAL OF NUCLEAR MATERIALS, 508, 530-539 (2018). (DOI: 10.1016/j.jnucmat.2018.06.005) (abstract)
Impact of a dense helium-bubble superlattice on the deformation of copper by twinning, IS Winter and ZJ Wang and P Hosemann and DC Chrzan, JOURNAL OF NUCLEAR MATERIALS, 508, 481-487 (2018). (DOI: 10.1016/j.jnucmat.2018.05.056) (abstract)
Microscopic origin of black spot defect swelling in single crystal 3C-SiC, KY Fung and YR Lin and PJ Yu and JJ Kai and A Hu, JOURNAL OF NUCLEAR MATERIALS, 508, 292-298 (2018). (DOI: 10.1016/j.jnucmat.2018.05.054) (abstract)
Cohesive laws for shearing of iron/precipitate interfaces, A Elzas and TPC Klaver and BJ Thijsse, COMPUTATIONAL MATERIALS SCIENCE, 152, 417-429 (2018). (DOI: 10.1016/j.commatsci.2018.03.047) (abstract)
Evolution of nanostructure and mechanical properties of silver nano- particle in the confined region between graphene sheets: An atomistic investigation, S Kumar and SK Das and SK PattanayeK, COMPUTATIONAL MATERIALS SCIENCE, 152, 393-407 (2018). (DOI: 10.1016/j.commatsci.2018.06.021) (abstract)
MD-based characterization of plastic deformation in Cu/Ag nanocomposites via dislocation extraction analysis: Effects of nanosized surface porosities and voids, A Kardani and A Montazeri, COMPUTATIONAL MATERIALS SCIENCE, 152, 381-392 (2018). (DOI: 10.1016/j.commatsci.2018.06.018) (abstract)
Failure mechanisms in pre-cracked Ni-graphene nanocomposites, SE Muller and RR Santhapuram and AK Nair, COMPUTATIONAL MATERIALS SCIENCE, 152, 341-350 (2018). (DOI: 10.1016/j.commatsci.2018.06.013) (abstract)
Point defect effects on the thermal conductivity of beta-SiC by molecular dynamics simulations, YC Mao and YY Li and YH Xiong and W Xiao, COMPUTATIONAL MATERIALS SCIENCE, 152, 300-307 (2018). (DOI: 10.1016/j.commatsci.2018.05.050) (abstract)
Strengthening mechanism of gradient nanostructured body-centred cubic iron film: From inverse Hall-Petch to classic Hall-Petch, QH Fang and L Li and J Li and H Wu, COMPUTATIONAL MATERIALS SCIENCE, 152, 236-242 (2018). (DOI: 10.1016/j.commatsci.2018.06.001) (abstract)
Diffusion kinetics of transient liquid phase bonding of Ni-based superalloy with Ni nanoparticles: A molecular dynamics perspective, JQ Wang and S Shin and AM Hu and JK Wilt, COMPUTATIONAL MATERIALS SCIENCE, 152, 228-235 (2018). (DOI: 10.1016/j.commatsci.2018.05.056) (abstract)
Mechanical behavior of Cu-W interface systems upon tensile loading from molecular dynamics simulations, GC Ma and JL Fan and HR Gong, COMPUTATIONAL MATERIALS SCIENCE, 152, 165-168 (2018). (DOI: 10.1016/j.commatsci.2018.05.030) (abstract)
Vibrational and thermoelastic properties of bcc iron from selected EAM potentials, D Dragoni and D Ceresoli and N Marzari, COMPUTATIONAL MATERIALS SCIENCE, 152, 99-106 (2018). (DOI: 10.1016/j.commatsci.2018.05.038) (abstract)
Molecular dynamics simulations of displacement cascades in nanotwinned Cu, B Li and HY Li and SN Luo, COMPUTATIONAL MATERIALS SCIENCE, 152, 38-42 (2018). (DOI: 10.1016/j.commatsci.2018.04.055) (abstract)
Atomistic simulation of shape memory effect (SME) and superelasticity (SE) in nano-porous NiTi shape memory alloy (SMA), S Gur and GN Frantziskonis and K Muralidharan, COMPUTATIONAL MATERIALS SCIENCE, 152, 28-37 (2018). (DOI: 10.1016/j.commatsci.2018.05.031) (abstract)
Influence of loading directions on dislocation slip mechanism of nanotwinned Ni with void defect at the twin boundary, J Ding and HN Zhao and LS Wang and X Huang and J Wang and K Song and SQ Lu and XG Zeng, COMPUTATIONAL MATERIALS SCIENCE, 152, 1-11 (2018). (DOI: 10.1016/j.commatsci.2018.05.026) (abstract)
Classical interatomic potential for quaternary Ni-Fe-Cr-Pd solid solution alloys, G Bonny and D Chakraborty and S Pandey and A Manzoor and N Castin and SR Phillpot and DS Aidhy, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 065014 (2018). (DOI: 10.1088/1361-651X/aad2e7) (abstract)
Effects of strain rate and annealing temperature on tensile properties of nanocrystalline diamond, C Huang and XH Peng and B Yang and X Chen and QB Li and DQ Yin and T Fu, CARBON, 136, 320-328 (2018). (DOI: 10.1016/j.carbon.2018.04.052) (abstract)
Dislocation-assisted linear complexion formation driven by segregation, V Turlo and TJ Rupert, SCRIPTA MATERIALIA, 154, 25-29 (2018). (DOI: 10.1016/j.scriptamat.2018.05.014) (abstract)
Solute effects on interfacial dislocation emission in nanomaterials: Nucleation site competition and neutralization, V Borovikov and MI Mendelev and AH King, SCRIPTA MATERIALIA, 154, 12-15 (2018). (DOI: 10.1016/j.scriptamat.2018.05.011) (abstract)
Influence of electric fields on the efficiency of multilayer graphene membrane, M Kargar and FK Varnamkhasti and A Lohrasebi, JOURNAL OF MOLECULAR MODELING, 24, 241 (2018). (DOI: 10.1007/s00894-018-3774-9) (abstract)
Phonon dispersion evolution in uniaxially strained aluminum crystal, R Parthasarathy and A Misra and S Aryal and LZ Ouyang, CONTINUUM MECHANICS AND THERMODYNAMICS, 30, 1027-1038 (2018). (DOI: 10.1007/s00161-018-0655-5) (abstract)
Contribution of austenite-martensite transformation to deformability of advanced high strength steels: From atomistic mechanisms to microstructural response, F Maresca and VG Kouznetsova and MGD Geers and WA Curtin, ACTA MATERIALIA, 156, 463-478 (2018). (DOI: 10.1016/j.actamat.2018.06.028) (abstract)
From metallic glasses to nanocrystals: Molecular dynamics simulations on the crossover from glass-like to grain-boundary-mediated deformation behaviour, T Brink and K Albe, ACTA MATERIALIA, 156, 205-214 (2018). (DOI: 10.1016/j.actamat.2018.06.036) (abstract)
Spatially-correlated site occupancy in the nonstoichiometric meta- stable epsilon-Al60Sm11 phase during devitrification of Al-10.2 at.% Sm glasses, L Yang and F Zhang and FQ Meng and L Zhou and Y Sun and X Zhao and Z Ye and MJ Kramer and CZ Wang and KM Ho, ACTA MATERIALIA, 156, 97-103 (2018). (DOI: 10.1016/j.actamat.2018.05.024) (abstract)
Biomimetic twisted plywood structural materials, SM Chen and HL Gao and YB Zhu and HB Yao and LB Mao and QY Song and J Xia and Z Pan and Z He and HA Wu and SH Yu, NATIONAL SCIENCE REVIEW, 5, 703-714 (2018). (DOI: 10.1093/nsr/nwy080) (abstract)
Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials, WG Ouyang and D Mandelli and M Urbakh and O Hod, NANO LETTERS, 18, 6009-6016 (2018). (DOI: 10.1021/acs.nanolett.8b02848) (abstract)
Atomistic simulation of phosphorus segregation to Sigma 3 (111) symmetrical tilt grain boundary in alpha-iron, K Ebihara and T Suzudo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 065005 (2018). (DOI: 10.1088/1361-651X/aace6a) (abstract)
Calculation of the displacement energy of alpha and gamma uranium, B Beeler and YF Zhang and M Okuniewski and C Deo, JOURNAL OF NUCLEAR MATERIALS, 508, 181-194 (2018). (DOI: 10.1016/j.jnucmat.2018.05.039) (abstract)
Hit or Miss: Sensor Design via Scaled Collision Theory, WJ Zhang and S Nazarian and M Wang and SW Cranford, JOURNAL OF ENGINEERING MECHANICS, 144, 04018076 (2018). (DOI: 10.1061/(ASCE)EM.1943-7889.0001487) (abstract)
The Statistical Characteristics of Static Friction, J Wang and GF Wang and WK Yuan and JJ Bian, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 10, 1850087 (2018). (DOI: 10.1142/S1758825118500874) (abstract)
Efficient mesoscale hydrodynamics: Multiparticle collision dynamics with massively parallel GPU acceleration, MP Howard and AZ Panagiotopoulos and A Nikoubashman, COMPUTER PHYSICS COMMUNICATIONS, 230, 10-20 (2018). (DOI: 10.1016/j.cpc.2018.04.009) (abstract)
Study of Thermal Stability of Hydrotalcite and Carbon Dioxide Adsorption Behavior on Hydrotalcite-Derived Mixed Oxides Using Atomistic Simulations, MZY Gao and M Khalkhali and S Beck and P Choi and H Zhang, ACS OMEGA, 3, 12041-12051 (2018). (DOI: 10.1021/acsomega.8b01498) (abstract)
Poly (n-butyl cyanoacrylate) as a nanocarrier for rivastigmine transport across the blood-brain barrier in Alzheimer's disease treatment: a perspective from molecular dynamics simulations, SV Mousavi and SM Hashemianzadeh, JOURNAL OF MOLECULAR MODELING, 24, 252 (2018). (DOI: 10.1007/s00894-018-3799-0) (abstract)
Student Cluster Competition 2017, team Nanyang Technological University: Reproducing vectorization of the Tersoff multi-body potential on the Intel Broadwell architecture, SY Liu and MR Hao and BS Lee, PARALLEL COMPUTING, 77, 118-124 (2018). (DOI: 10.1016/j.parco.2018.06.006) (abstract)
Characterizing MPI matching via trace-based simulation, KB Ferreira and S Levy and K Pedretti and RE Grant, PARALLEL COMPUTING, 77, 57-83 (2018). (DOI: 10.1016/j.parco.2018.05.005) (abstract)
Structural stability and buckling analysis of a series of carbon nanotorus using molecular dynamics simulations, S Ajori and R Ansari and R Hassani and S Haghighi, JOURNAL OF MOLECULAR MODELING, 24, 263 (2018). (DOI: 10.1007/s00894-018-3786-5) (abstract)
Translocation of a globular polymer through a hairy pore, A Mair and C Tung and A Cacciuto and I Coluzza, JOURNAL OF MOLECULAR LIQUIDS, 265, 603-610 (2018). (DOI: 10.1016/j.molliq.2018.06.009) (abstract)
Porosity effects on oxygen ions diffusion in the yttria-stabilized zirconia (YSZ) by molecular dynamics simulation, XZ Wang and W Huang and C Zhu and QY Chen and S Pilla and GY Liang, JOURNAL OF MOLECULAR LIQUIDS, 265, 31-35 (2018). (DOI: 10.1016/j.molliq.2018.05.111) (abstract)
Size-dependent coupled longitudinal-transverse vibration of five-fold twinned nanowires, Y Pinto and D Mordehai, EXTREME MECHANICS LETTERS, 23, 49-54 (2018). (DOI: 10.1016/j.eml.2018.07.006) (abstract)
Single asperity friction in the wear regime, YJ Yang and YG Shi, FRICTION, 6, 316-322 (2018). (DOI: 10.1007/s40544-018-0239-1) (abstract)
Underwater adhesive using solid-liquid polymer mixes, AC Chipara and T Tsafack and PS Owuor and J Yeon and CE Junkermeier and ACT van Duin and S Bhowmick and SAS Asif and S Radhakrishnan and JH Park and G Brunetto and BA Kaipparettu and DS Galvao and M Chipara and J Lou and HH Tsang and M Dubey and R Vajtai and CS Tiwary and PM Ajayan, MATERIALS TODAY CHEMISTRY, 9, 149-157 (2018). (DOI: 10.1016/j.mtchem.2018.07.002) (abstract)
Discrete and Continuum Models for the Salt in Crowded Environments of Suspended Charged Particles, JE Molina and A Vasquez-Echeverri and DC Schwartz and JP Hernandez-Ortiz, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 4901-4913 (2018). (DOI: 10.1021/acs.jctc.8b00221) (abstract)
Homogeneous and heterogeneous dislocation nucleation in diamond, HZ Yang and JW Xiao and ZW Yao and XN Zhang and F Younus and R Melnik and B Wen, DIAMOND AND RELATED MATERIALS, 88, 110-117 (2018). (DOI: 10.1016/j.diamond.2018.07.005) (abstract)
Asymmetry of the atomic-level stress tensor in homogeneous and inhomogeneous materials, J Rigelesaiyin and A Diaz and WX Li and LM Xiong and YP Chen, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20180155 (2018). (DOI: 10.1098/rspa.2018.0155) (abstract)
Thermal vibration contribution to continuum stress in the elastic regime, R Parthasarathy, MECHANICS RESEARCH COMMUNICATIONS, 92, 101-106 (2018). (DOI: 10.1016/j.mechrescom.2018.08.009) (abstract)
Si-29 NMR Chemical Shifts in Crystalline and Amorphous Silicon Nitrides, I Ponomarev and P Kroll, MATERIALS, 11, 1646 (2018). (DOI: 10.3390/ma11091646) (abstract)
Electrostatics of Nanoparticle-Wall Interactions within Nanochannels: Role of Double-Layer Structure and Ion-Ion Correlations, IS Sidhu and AL Frischknecht and PJ Atzberger, ACS OMEGA, 3, 11340-11353 (2018). (DOI: 10.1021/acsomega.8b01393) (abstract)
Multi-parameter analysis of water flows in nanochannels, D Spetsiotis and F Sofos and TE Karakasidis and D Kasiteropoulou and A Liakopoulos, DESALINATION AND WATER TREATMENT, 125, 8-15 (2018). (DOI: 10.5004/dwt.2018.22961) (abstract)
Theoretical Study of Nanoporous Graphene Membranes for Natural Gas Purification, G Tronci and F Raffone and G Cicero, APPLIED SCIENCES- BASEL, 8, 1547 (2018). (DOI: 10.3390/app8091547) (abstract)
Liquid-Crystalline Ordering of Filaments Formed by Bidisperse Amphiphilic Macromolecules, MK Glagolev and VV Vasilevskaya, POLYMER SCIENCE SERIES C, 60, 39-47 (2018). (DOI: 10.1134/S1811238218010046) (abstract)
Molecular Dynamics Investigation of Graphene Nanoplate Diffusion Behavior in Poly-alpha-Olefin Lubricating Oil, LP Wu and BY Song and LM Keer and L Gu, CRYSTALS, 8, 361 (2018). (DOI: 10.3390/cryst8090361) (abstract)
A Molecular Dynamics Study of the Mechanical Properties of Twisted Bilayer Graphene, A Liu and Q Peng, MICROMACHINES, 9, 440 (2018). (DOI: 10.3390/mi9090440) (abstract)
Atomistic Investigation of Anisotropic Nanoindentation Behavior of Nanotwinned Aluminum Containing Inclined Twin Boundaries, Y Liu and YF Duan and JJ Zhang, NANOMATERIALS, 8, 695 (2018). (DOI: 10.3390/nano8090695) (abstract)
Atomic Scale Simulation on the Fracture Mechanism of Black Phosphorus Monolayer under Indentation, Y Liu and YH Liu and JB Luo, NANOMATERIALS, 8, 682 (2018). (DOI: 10.3390/nano8090682) (abstract)
Impact of angular deviation from coincidence site lattice grain boundaries on hydrogen segregation and diffusion in alpha-iron, MH Hamza and MA Hendy and TM Hatem and JA El-Awady, MRS COMMUNICATIONS, 8, 1197-1203 (2018). (DOI: 10.1557/mrc.2018.186) (abstract)
Dislocation behaviors in nanotwinned diamond, JW Xiao and HZ Yang and XZ Wu and F Younus and P Li and B Wen and XY Zhang and YB Wang and YJ Tian, SCIENCE ADVANCES, 4, eaat8195 (2018). (DOI: 10.1126/sciadv.aat8195) (abstract)
Designing the Slide-Ring Polymer Network with both Good Mechanical and Damping Properties via Molecular Dynamics Simulation, ZY Zhang and GY Hou and JX Shen and J Liu and YY Gao and XY Zhao and LQ Zhang, POLYMERS, 10, 964 (2018). (DOI: 10.3390/polym10090964) (abstract)
Modelling electron beam induced dynamics in metallic nanoclusters, D Knez and M Schnedlitz and M Lasserus and A Schiffmann and WE Ernst and F Hofer, ULTRAMICROSCOPY, 192, 69-79 (2018). (DOI: 10.1016/j.ultramic.2018.05.007) (abstract)
Mechanical properties of nanocrystalline nanoporous gold complicated by variation of grain and ligament: A molecular dynamics simulation, JJ Li and YH Xian and HJ Zhou and RN Wu and GM Hu and R Xia, SCIENCE CHINA- TECHNOLOGICAL SCIENCES, 61, 1353-1363 (2018). (DOI: 10.1007/s11431-018-9270-9) (abstract)
Molecular dynamics simulation of elastic-plastic deformation associated with tool-workpiece contact in force sensor-integrated fast tool servo, YD Cai and YL Chen and Y Shimizu and S Ito and W Gao, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART B-JOURNAL OF ENGINEERING MANUFACTURE, 232, 1893-1902 (2018). (DOI: 10.1177/0954405416673116) (abstract)
Identification and Space-Time Evolution of Vortex-Like Motion of Atoms in a Loaded Solid, AI Dmitriev and AY Nikonov and AE Filippov and VL Popov, PHYSICAL MESOMECHANICS, 21, 419-429 (2018). (DOI: 10.1134/S1029959918050065) (abstract)
Atomistic Simulation of the Interaction Between Point Defects and Twin Boundary, L Zhang and Y Shibuta and C Lu and XX Huang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 255, 1800228 (2018). (DOI: 10.1002/pssb.201800228) (abstract)
Microporous membranes comprising conjugated polymers with rigid backbones enable ultrafast organic-solvent nanofiltration, B Liang and H Wang and XH Shi and BY Shen and X He and ZA Ghazi and NA Khan and H Sin and AM Khattak and LS Li and ZY Tang, NATURE CHEMISTRY, 10, 961-967 (2018). (DOI: 10.1038/s41557-018-0093-9) (abstract)
Crumpled Aluminum Hydroxide Nanostructures as a Microenvironment Dysregulation Agent for Cancer Treatment, MI Lerner and G Mikhaylov and AA Tsukanov and AS Lozhkomoev and E Gutmanas and I Gotman and A Bratovs and V Turk and B Turk and SG Psakhye and O Vasiljeva, NANO LETTERS, 18, 5401-5410 (2018). (DOI: 10.1021/acs.nanolett.8b01592) (abstract)
Modified embedded-atom method interatomic potential for Mg-Y alloys, R Ahmad and S Groh and M Ghazisaeidi and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 065010 (2018). (DOI: 10.1088/1361-651X/aacfd2) (abstract)
Contact dynamics of nanodroplets in carbon nanotubes: effects of electric field, tube radius, and salt ions, QQ Cao, MICROFLUIDICS AND NANOFLUIDICS, 22, 98 (2018). (DOI: 10.1007/s10404-018-2116-7) (abstract)
Molecular dynamics simulation of hydrogen and helium trapping in tungsten, P Grigorev and A Zinovev and D Terentyev and G Bonny and EE Zhurkin and G Van Oost and JM Noterdaeme, JOURNAL OF NUCLEAR MATERIALS, 508, 451-458 (2018). (DOI: 10.1016/j.jnucmat.2018.05.052) (abstract)
Multilayer graphene with a rippled structure for water desalination, E Soleimani and M Foroutan, JOURNAL OF MOLECULAR LIQUIDS, 265, 208-215 (2018). (DOI: 10.1016/j.molliq.2018.04.155) (abstract)
Cosolvent effect on physical properties of 1,3-dimethyl imidazolium dimethyl phosphate and some theoretical insights on cellulose dissolution, PB Sanchez and B Gonzalez and J Salgado and AAH Padua and J Garcia, JOURNAL OF MOLECULAR LIQUIDS, 265, 114-120 (2018). (DOI: 10.1016/j.molliq.2018.04.064) (abstract)
Evaluation and Refinement of the General AMBER Force Field for Nineteen Pure Organic Electrolyte Solvents, YS Zhang and Y Zhang and MJ McCready and EJ Maginn, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 63, 3488-3502 (2018). (DOI: 10.1021/acs.jced.8b00382) (abstract)
Understanding photocatalytic overall water splitting on CoO nanoparticles: Effects of facets, surface stoichiometry, and the CoO/water interface, KW Park and AM Kolpak, JOURNAL OF CATALYSIS, 365, 115-124 (2018). (DOI: 10.1016/j.jcat.2018.06.021) (abstract)
Molecular-dynamics simulations of solid phase epitaxy in silicon: Effects of system size, simulation time, and ensemble, K Kohno and M Ishimaru, JAPANESE JOURNAL OF APPLIED PHYSICS, 57, 095503 (2018). (DOI: 10.7567/JJAP.57.095503) (abstract)
Discrete element method analysis of small-strain stiffness under anisotropic stress states, HC Nguyen and C O'Sullivan and M Otsubo, GEOTECHNIQUE LETTERS, 8, 183-189 (2018). (DOI: 10.1680/jgele.17.00122) (abstract)
Adhesive wear mechanisms uncovered by atomistic simulations, JF Molinari and R Aghababaei and T Brink and L Frerot and E Milanese, FRICTION, 6, 245-259 (2018). (DOI: 10.1007/s40544-018-0234-6) (abstract)
Electric field mediated separation of water-ethanol mixtures in carbon- nanotubes integrated in nanoporous graphene membranes, MP Borthakur and D Bandyopadhyay and G Biswas, FARADAY DISCUSSIONS, 209, 259-271 (2018). (DOI: 10.1039/c8fd00027a) (abstract)
A highly effective energy mitigation system combining carbon nanotube and buckyballs, DY Hu and JX Hu and HL Jiang and J Xu, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 227, 155-166 (2018). (DOI: 10.1140/epjst/e2018-00058-6) (abstract)
Exploring adsorption of neutral aromatic pollutants onto graphene nanomaterials via molecular dynamics simulations and theoretical linear solvation energy relationships, Y Wang and J Comer and ZF Chen and JW Chen and JC Gumbart, ENVIRONMENTAL SCIENCE-NANO, 5, 2117-2128 (2018). (DOI: 10.1039/c8en00575c) (abstract)
Computational modeling of magnetic particle margination within blood flow through LAMMPS, HL Ye and ZQ Shen and Y Li, COMPUTATIONAL MECHANICS, 62, 457-476 (2018). (DOI: 10.1007/s00466-017-1508-y) (abstract)
Atomistic simulation study of the hydrogen diffusion in nickel, E Torres and J Pencer and DD Radford, COMPUTATIONAL MATERIALS SCIENCE, 152, 374-380 (2018). (DOI: 10.1016/j.commatsci.2018.06.002) (abstract)
Atomistic study of the bending properties of silicon nanowires, XR Zhuo and HG Beom, COMPUTATIONAL MATERIALS SCIENCE, 152, 331-336 (2018). (DOI: 10.1016/j.commatsci.2018.06.009) (abstract)
Designing nanoindentation simulation studies by appropriate indenter choices: Case study on single crystal tungsten, S Goel and G Cross and A Stukowski and E Gamsjager and B Beake and A Agrawal, COMPUTATIONAL MATERIALS SCIENCE, 152, 196-210 (2018). (DOI: 10.1016/j.commatsci.2018.04.044) (abstract)
Atomistic study on the super-elasticity of nanocrystalline NiTi shape memory alloy subjected to a cyclic deformation, B Wang and GZ Kang and QH Kan and WP Wu and K Zhou and C Yu, COMPUTATIONAL MATERIALS SCIENCE, 152, 85-92 (2018). (DOI: 10.1016/j.commatsci.2018.05.033) (abstract)
Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations, DE Smirnova and SV Starikov and IS Gordeev, COMPUTATIONAL MATERIALS SCIENCE, 152, 51-59 (2018). (DOI: 10.1016/j.commatsci.2018.05.025) (abstract)
Effect of lattice stacking orientation and local thickness variation on the mechanical behavior of few layer graphene oxide, T Cui and S Mukherjee and CH Cao and PM Sudeep and J Tam and PM Ajayan and CV Singh and Y Sun and T Filleter, CARBON, 136, 168-175 (2018). (DOI: 10.1016/j.carbon.2018.04.074) (abstract)
Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pd-M (M = Al, Co, Cu, Fe, Mo, Ni, Ti) binary systems, GU Jeong and CS Park and HS Do and SM Park and BJ Lee, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 62, 172-186 (2018). (DOI: 10.1016/j.calphad.2018.06.006) (abstract)
Advent of Cross-Scale Modeling: High-Performance Computing of Solidification and Grain Growth, Y Shibuta and M Ohno and T Takaki, ADVANCED THEORY AND SIMULATIONS, 1, 1800065 (2018). (DOI: 10.1002/adts.201800065) (abstract)
Particle Shape Control via Etching of Core@Shell Nanocrystals, A Leonardi and M Engel, ACS NANO, 12, 9186-9195 (2018). (DOI: 10.1021/acsnano.8b03759) (abstract)
Identifying the True Catalyst in the Reduction of 4-Nitrophenol: A Case Study Showing the Effect of Leaching and Oxidative Etching Using Ag Catalysts, E Menumerov and RA Hughes and SD Golze and RD Neal and TB Demille and JC Campanaro and KC Kotesky and S Rouvimov and S Neretina, ACS CATALYSIS, 8, 8879-8888 (2018). (DOI: 10.1021/acscatal.8b02325) (abstract)
Polymer Chain Generation for Coarse-Grained Models Using Radical-Like Polymerization, M Mahaud and ZQ Zhai and M Perez and O Lame and C Fusco and L Chazeau and A Makke and G Marque and J Morthomas, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 24, 885-898 (2018). (DOI: 10.4208/cicp.OA-2017-0146) (abstract)
Phonon Scattering in Silicon by Multiple Morphological Defects: A Multiscale Analysis, B Lorenzi and R Dettori and MT Dunham and C Melis and R Tonini and L Colombo and A Sood and KE Goodson and D Narducci, JOURNAL OF ELECTRONIC MATERIALS, 47, 5148-5157 (2018). (DOI: 10.1007/s11664-018-6337-z) (abstract)
W and X Photoluminescence Centers in Crystalline Si: Chasing Candidates at Atomic Level Through Multiscale Simulations, M Aboy and I Santos and P Lopez and LA Marques and L Pelaz, JOURNAL OF ELECTRONIC MATERIALS, 47, 5045-5049 (2018). (DOI: 10.1007/s11664-018-6300-z) (abstract)
Identification of Extended Defect Atomic Configurations in Silicon Through Transmission Electron Microscopy Image Simulation, I Santos and M Ruiz and M Aboy and LA Marques and P Lopez and L Pelaz, JOURNAL OF ELECTRONIC MATERIALS, 47, 4955-4958 (2018). (DOI: 10.1007/s11664-018-6140-x) (abstract)
Strengthening Adhesion of the Hydroxyapatite and Titanium Interface by Substituting Silver and Zinc: A First Principles Investigation, JP Sun and Y Song, ACS APPLIED NANO MATERIALS, 1, 4940-4954 (2018). (DOI: 10.1021/acsanm.8b01103) (abstract)
Next generation of Exascale-class systems: ExaNeSt project and the status of its interconnect and storage development, M Katevenis and R Ammendola and A Biagioni and P Cretaro and O Frezza and F Lo Cicero and A Lonardo and M Martinelli and PS Paolucci and E Pastorelli and F Simula and P Vicini and G Taffoni and JA Pascual and J Navaridas and M Lujan and J Goodacre and B Lietzow and A Mouzakitis and N Chrysos and M Marazakis and P Gorlani and S Cozzini and GP Brandino and P Koutsourakis and J van Ruth and Y Zhang and M Kersten, MICROPROCESSORS AND MICROSYSTEMS, 61, 58-71 (2018). (DOI: 10.1016/j.micpro.2018.05.009) (abstract)
Rheological Behavior of Water-Ethylene Glycol Based Graphene Oxide Nanofluids, MS Izadkhah and H Erfan-Niya and H Moradkhani, IRANIAN JOURNAL OF CHEMISTRY & CHEMICAL ENGINEERING-INTERNATIONAL ENGLISH EDITION, 37, 177-187 (2018). (abstract)
Investigation of the Physicomechanical Characteristics of Nanoscale Films by Nanoindentation, AS Grashchenko and SA Kukushkin and AV Osipov and AV Red'kov, MECHANICS OF SOLIDS, 53, 481-488 (2018). (DOI: 10.3103/S0025654418080010) (abstract)
Full Phase Diagram of Active Brownian Disks: From Melting to Motility- Induced Phase Separation, P Digregorio and D Levis and A Suma and LF Cugliandolo and G Gonnella and I Pagonabarraga, PHYSICAL REVIEW LETTERS, 121, 098003 (2018). (DOI: 10.1103/PhysRevLett.121.098003) (abstract)
Atomistic-to-continuum description of edge dislocation core: Unification of the Peierls-Nabarro model with linear elasticity, M Boleininger and TD Swinburne and SL Dudarev, PHYSICAL REVIEW MATERIALS, 2, 083803 (2018). (DOI: 10.1103/PhysRevMaterials.2.083803) (abstract)
Unique Symmetry-Breaking Phenomenon during the Self-assembly of Macroions Elucidated by Simulation, ZN Liu and TB Liu and M Tsige, SCIENTIFIC REPORTS, 8, 13076 (2018). (DOI: 10.1038/s41598-018-31533-z) (abstract)
Principles and Mechanisms of Strain-Dependent Thermal Conductivity of Polycrystalline Graphene with Varying Grain Sizes and Surface Hydrogenation, AR Wei and QH Liu and HM Yao and Y Li and YF Li, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19869-19879 (2018). (DOI: 10.1021/acs.jpcc.8b03393) (abstract)
Using Femtosecond Laser Irradiation To Grow the Belly of Gold Nanorods, P Diaz-Nunez and G Gonzalez-Rubio and A Prada and JG Izquierdo and A Rivera and L Banares and A Guerrero-Martinez and O Pena- Rodriguez, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19816-19822 (2018). (DOI: 10.1021/acs.jpcc.8b06375) (abstract)
Stabilizing Dipolar Interactions Drive Specific Molecular Structure at the Water Liquid-Vapor Interface, QA Besford and MY Liu and AJ Christoffersonk, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8309-8314 (2018). (DOI: 10.1021/acs.jpcb.8b06464) (abstract)
Atomistic Simulation of Gas Uptake and Interface-Induced Disordering in Solid Phases of an Organic Ionic Plastic Crystal, VS Kandagal and FF Chen and JM Pringle and M Forsyth, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8274-8283 (2018). (DOI: 10.1021/acs.jpcb.8b05444) (abstract)
Adsorption Dynamics and Structure of Polycations on Citrate-Coated Gold Nanoparticles, G Chong and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19962-19969 (2018). (DOI: 10.1021/acs.jpcc.8b05202) (abstract)
Molecular dynamics simulations of the wetting behavior of carbon nanotubes in liquid copper, BT Susi and JF Tu, COMPUTERS & FLUIDS, 172, 19-28 (2018). (DOI: 10.1016/j.compfluid.2018.06.004) (abstract)
Thermal Transport across SiC-Water Interfaces, CU Gonzalez-Valle and S Kumar and B Ramos-Alvarado, ACS APPLIED MATERIALS & INTERFACES, 10, 29179-29186 (2018). (DOI: 10.1021/acsami.8b10307) (abstract)
Role of hydrogen bonding in hysteresis observed in sorption-induced swelling of soft nanoporous polymers, MY Chen and B Coasne and R Guyer and D Derome and J Carmeliet, NATURE COMMUNICATIONS, 9, 3507 (2018). (DOI: 10.1038/s41467-018-05897-9) (abstract)
Substrate-Dependent Morphology and Its Effect on Electrical Mobility of Doped Poly(3,4-ethylenedioxythiophene) (PEDOT) Thin Films, JF Franco- Gonzalez and N Rolland and IV Zozoulenko, ACS APPLIED MATERIALS & INTERFACES, 10, 29115-29126 (2018). (DOI: 10.1021/acsami.8b08774) (abstract)
Formation and Mechanical Behavior of Nanocomposite Superstructures from Interlayer Bonding in Twisted Bilayer Graphene, MX Chen and AR Muniz and D Maroudas, ACS APPLIED MATERIALS & INTERFACES, 10, 28898-28908 (2018). (DOI: 10.1021/acsami.8b09741) (abstract)
Dynamic Contact Angles and Mechanisms of Motion of Water Droplets Moving on Nanopillared Superhydrophobic Surfaces: A Molecular Dynamics Simulation Study, H Li and TY Yan and KA Fichthorn and SR Yu, LANGMUIR, 34, 9917-9926 (2018). (DOI: 10.1021/acs.langmuir.8b01324) (abstract)
Generating carbon schwarzites via zeolite-templating, E Braun and YJ Lee and SM Moosavi and S Barthel and R Mercado and IA Baburin and DM Proserpio and B Smit, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, EB116-EB124 (2018). (DOI: 10.1073/pnas.1805062115) (abstract)
Effect of interlayer space on the structure and Poisson's ratio of a graphene/MoS2 tubular van der Waals heterostructure, YW Tan and JW Jiang, JOURNAL OF APPLIED PHYSICS, 124, 084302 (2018). (DOI: 10.1063/1.5037392) (abstract)
Temperature response of soft ionizable polymer nanoparticles, S Wijesinghe and D Perahia and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 149, 084903 (2018). (DOI: 10.1063/1.5043226) (abstract)
The pressure in interfaces having cylindrical geometry, CK Addington and Y Long and KE Gubbins, JOURNAL OF CHEMICAL PHYSICS, 149, 084109 (2018). (DOI: 10.1063/1.5037054) (abstract)
Translational and rotational dynamics of an ultra-thin nanorod probe particle in linear polymer melts, SJ Li and HJ Qian and ZY Lu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 20996-21007 (2018). (DOI: 10.1039/c8cp03653e) (abstract)
Spontaneous curling of freestanding Janus monolayer transition-metal dichalcogenides, QL Xiong and JL Zhou and J Zhang and T Kitamura and ZH Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 20988-20995 (2018). (DOI: 10.1039/c8cp02011f) (abstract)
Lubrication in polymer-brush bilayers in the weak interpenetration regime: Molecular dynamics simulations and scaling theories, PR Desai and S Das, PHYSICAL REVIEW E, 98, 022503 (2018). (DOI: 10.1103/PhysRevE.98.022503) (abstract)
In-plane thermal transport in black phosphorene/graphene layered heterostructures: a molecular dynamics study, T Liang and P Zhang and P Yuan and SP Zhai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 21151-21162 (2018). (DOI: 10.1039/c8cp02831a) (abstract)
Influence of particle size and shape on their margination and wall- adhesion: implications in drug delivery vehicle design across nano-to- micro scale, M Cooley and A Sarode and M Hoore and DA Fedosov and S Mitragotri and A Sen Gupta, NANOSCALE, 10, 15350-15364 (2018). (DOI: 10.1039/c8nr04042g) (abstract)
Universal Knot Spectra for Confined Polymers, L Dai and PS Doyle, MACROMOLECULES, 51, 6327-6333 (2018). (DOI: 10.1021/acs.macromol.8b01340) (abstract)
Nanopores as Switchable Gates for Nanoparticles: A Molecular Dynamics Study, CW Li and H Merlitz and CX Wu and JU Sommer, MACROMOLECULES, 51, 6238-6247 (2018). (DOI: 10.1021/acs.macromol.8b01149) (abstract)
Lithium Conductivity and Meyer-Neldel Rule in Li3PO4-Li3VO4-Li4GeO4 Lithium Superionic Conductors, S Muy and JC Bachman and HH Chang and L Giordano and F Maglia and S Lupart and P Lamp and WG Zeier and Y Shao- Horn, CHEMISTRY OF MATERIALS, 30, 5573-5582 (2018). (DOI: 10.1021/acs.chemmater.8b01504) (abstract)
Shear-induced parallel and transverse alignments of cylinders in thin films of diblock copolymers, YL Chen and Q Xu and YF Jin and X Qian and R Ma and J Liu and DX Yang, SOFT MATTER, 14, 6635-6647 (2018). (DOI: 10.1039/c8sm00833g) (abstract)
Role of many-body interactions in the structure of coarse-grained polymers, KM Salerno and N Bernstein, PHYSICAL REVIEW E, 98, 023310 (2018). (DOI: 10.1103/PhysRevE.98.023310) (abstract)
Propagative and diffusive regimes of acoustic damping in bulk amorphous material, YM Beltukov and DA Parshin and VM Giordano and A Tanguy, PHYSICAL REVIEW E, 98, 023005 (2018). (DOI: 10.1103/PhysRevE.98.023005) (abstract)
Molecular dynamics simulations of liquid-liquid phase equilibrium of ternary methanol/water/hydrocarbon mixtures, XY Wang and XH Gu and S Murad, FLUID PHASE EQUILIBRIA, 470, 109-119 (2018). (DOI: 10.1016/j.fluid.2017.11.006) (abstract)
Molecular dynamics simulation and experimental validation by X-ray data of hydroxyapatite crystalline structures, CLM Camargo and NS Resende and CAC Perez and CRA Abreu and VMM Salim and FW Tavares, FLUID PHASE EQUILIBRIA, 470, 60-67 (2018). (DOI: 10.1016/j.fluid.2017.11.007) (abstract)
Thermodynamic analysis of Lennard-Jones binary mixtures using Kirkwood- Buff theory, AA Galata and SD Anogiannakis and DN Theodorou, FLUID PHASE EQUILIBRIA, 470, 25-37 (2018). (DOI: 10.1016/j.fluid.2017.11.003) (abstract)
Implementing molecular dynamics simulation on the Sunway TaihuLight system with heterogeneous many-core processors, WQ Dong and KL Li and LT Kang and Z Quan and KQ Li, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 30, e4468 (2018). (DOI: 10.1002/cpe.4468) (abstract)
Strain-induced variant selection in heterogeneous nucleation of alpha- Ti at screw dislocations in beta-Ti, M Poschmann and J Lin and H Geerlings and IS Winter and DC Chrzan, PHYSICAL REVIEW MATERIALS, 2, 083606 (2018). (DOI: 10.1103/PhysRevMaterials.2.083606) (abstract)
Active site localization of methane oxidation on Pt nanocrystals, D Kim and M Chung and J Carnis and S Kim and K Yun and J Kang and W Cha and MJ Cherukara and E Maxey and R Harder and K Sasikumar and SKRS Sankaranarayanan and A Zozulya and M Sprung and D Riu and H Kim, NATURE COMMUNICATIONS, 9, 3422 (2018). (DOI: 10.1038/s41467-018-05464-2) (abstract)
Ice Nucleation on a Graphite Surface in the Presence of Nanoparticles, AK Metya and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19056-19066 (2018). (DOI: 10.1021/acs.jpcc.8b05989) (abstract)
Understanding Surfactant Stabilization of MoS2 Nanosheets in Aqueous Dispersions from Zeta Potential Measurements and Molecular Dynamics Simulations, A Gupta and S Vasudevan, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19243-19250 (2018). (DOI: 10.1021/acs.jpcc.8b05922) (abstract)
Adsorption Contraction Mechanics: Understanding Breathing Energetics in Isoreticular Metal-Organic Frameworks, S Krause and JD Evans and V Bon and I Senkovska and S Ehrling and U Stoeck and PG Yot and P Iacomi and P Llewellyn and G Maurin and FX Coudert and S Kaskel, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19171-19179 (2018). (DOI: 10.1021/acs.jpcc.8b04549) (abstract)
Water in Narrow Carbon Nanotubes: Roughness Promoted Diffusion Transition, W Cao and LL Huang and M Ma and LH Lu and XH Lu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19124-19132 (2018). (DOI: 10.1021/acs.jpcc.8b02929) (abstract)
Diffusivity of Mono- and Divalent Salts and Water in Polyelectrolyte Desalination Membranes, D Aryal and V Ganesan, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8098-8110 (2018). (DOI: 10.1021/acs.jpcb.8b05979) (abstract)
Interfacial effect on deformation and failure of Al/Cu nanolaminates under shear loading, C Lv and J Yang and XP Zhang and Y Cai and XY Liu and GJ Wang and SN Luo, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 335301 (2018). (DOI: 10.1088/1361-6463/aad2a8) (abstract)
Origin of Hydrophilic Surface Functionalization-Induced Thermal Conductance Enhancement across Solid-Water Interfaces, DZ Huang and RM Ma and T Zhang and TF Luo, ACS APPLIED MATERIALS & INTERFACES, 10, 28159-28165 (2018). (DOI: 10.1021/acsami.8b03709) (abstract)
Photoacoustic Sensing of Trapped Fluids in Nanoporous Thin Films: Device Engineering and Sensing Scheme, G Benetti and M Gandolfi and MJ Van Bael and L Gavioli and C Giannetti and C Caddeo and F Banfi, ACS APPLIED MATERIALS & INTERFACES, 10, 27947-27954 (2018). (DOI: 10.1021/acsami.8b07925) (abstract)
Renormalization of Ionic Solvation Shells in Nanochannels, K Zhou and ZP Xu, ACS APPLIED MATERIALS & INTERFACES, 10, 27801-27809 (2018). (DOI: 10.1021/acsami.8b09232) (abstract)
Combined Experimental and Simulation Study of Amplitude Modulation Atomic Force Microscopy Measurements of Self-Assembled Monolayers in Water, XL Hu and W Nanney and K Umeda and T Ye and A Martini, LANGMUIR, 34, 9627-9633 (2018). (DOI: 10.1021/acs.langmuir.8b01609) (abstract)
Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces, P Pedevilla and M Fitzner and GC Sosso and A Michaelides, JOURNAL OF CHEMICAL PHYSICS, 149, 072327 (2018). (DOI: 10.1063/1.5029336) (abstract)
Molecular structure, dynamics, and mechanical behavior of sodium aluminosilicate hydrate (NASH) gel at elevated temperature: a molecular dynamics study, DS Hou and Y Zhang and TJ Yang and JR Zhang and HF Pei and JL Zhang and JY Jiang and T Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 20695-20711 (2018). (DOI: 10.1039/c8cp03411g) (abstract)
A combined molecular dynamics simulation and quantum mechanics study on the physisorption biodegradable CBNAILs on h-BN nanosheets, M Torkzadeh and M Moosavi, JOURNAL OF CHEMICAL PHYSICS, 149, 074704 (2018). (DOI: 10.1063/1.5039476) (abstract)
Increase in local crystalline order across the limit of stability leads to cubic-hexagonal stacking in supercooled monatomic (mW) water, N Pingua and PA Apte, JOURNAL OF CHEMICAL PHYSICS, 149, 074506 (2018). (DOI: 10.1063/1.5047464) (abstract)
Chemical potential calculations in non-homogeneous liquids, C Perego and O Valsson and M Parrinello, JOURNAL OF CHEMICAL PHYSICS, 149, 072305 (2018). (DOI: 10.1063/1.5024631) (abstract)
Development of a generalized hybrid Monte Carlo algorithm to generate the multicanonical ensemble with applications to molecular systems, N Mukuta and S Miura, JOURNAL OF CHEMICAL PHYSICS, 149, 072322 (2018). (DOI: 10.1063/1.5028466) (abstract)
Forward-flux sampling with jumpy order parameters, A Haji-Akbari, JOURNAL OF CHEMICAL PHYSICS, 149, 072303 (2018). (DOI: 10.1063/1.5018303) (abstract)
A mixed alchemical and equilibrium dynamics to simulate hetrogeneous dense fluids: Illustration for Lennard-Jones mixtures and phospholipid membranes, A Fathizadeh and R Elber, JOURNAL OF CHEMICAL PHYSICS, 149, 072325 (2018). (DOI: 10.1063/1.5027078) (abstract)
Isomerization kinetics of flexible molecules in the gas phase: Atomistic versus coarse-grained sampling, C Falvo and A Gamboa-Suarez and S Cazayus-Claverie and P Parneix and F Calvo, JOURNAL OF CHEMICAL PHYSICS, 149, 072334 (2018). (DOI: 10.1063/1.5026688) (abstract)
Atomistic and mesoscale simulation of sodium and potassium adsorption in cement paste, A Dufresne and J Arayro and T Zhou and K Ioannidou and FJ Ulm and R Pellenq and LK Beland, JOURNAL OF CHEMICAL PHYSICS, 149, 074705 (2018). (DOI: 10.1063/1.5042755) (abstract)
Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide, W Setyawan and MWD Cooper and KJ Roche and RJ Kurtz and BP Uberuaga and DA Andersson and BD Wirth, JOURNAL OF APPLIED PHYSICS, 124, 075107 (2018). (DOI: 10.1063/1.5042770) (abstract)
The impact of tilt grain boundaries on the thermal transport in perovskite SrTiO3 layered nanostructures. A computational study, SR Yeandel and M Molinari and SC Parker, NANOSCALE, 10, 15010-15022 (2018). (DOI: 10.1039/c8nr02234h) (abstract)
Atomistic insights into the exothermic self-sustained alloying of Al- shell/Ni-core nanoparticle triggered by laser irradiation, YM Rong and PF Ji and MZ He and YW Zhang and Y Tang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 20398-20405 (2018). (DOI: 10.1039/c8cp03017k) (abstract)
A New Generation of Cool White Dwarf Atmosphere Models. I. Theoretical Framework and Applications to DZ Stars, S Blouin and P Dufour and NF Allard, ASTROPHYSICAL JOURNAL, 863, 184 (2018). (DOI: 10.3847/1538-4357/aad4a9) (abstract)
Room-temperature mechanocaloric effects in lithium-based superionic materials, AK Sagotra and DW Chu and C Cazorla, NATURE COMMUNICATIONS, 9, 3337 (2018). (DOI: 10.1038/s41467-018-05835-9) (abstract)
Properties of planetary silicate melts by molecular dynamics simulation, T Dufils and N Sator and B Guillot, CHEMICAL GEOLOGY, 493, 298-315 (2018). (DOI: 10.1016/j.chemgeo.2018.06.003) (abstract)
Buckling behaviors of single-walled carbon nanotubes inserted with a linear carbon-atom chain, CH Zhu and YF Chen and RM Liu and JH Zhao, NANOTECHNOLOGY, 29, 335704 (2018). (DOI: 10.1088/1361-6528/aac84f) (abstract)
Granular silo flow of inelastic dumbbells: Clogging and its reduction, AVK Reddy and S Kumar and KA Reddy and J Talbot, PHYSICAL REVIEW E, 98, 022904 (2018). (DOI: 10.1103/PhysRevE.98.022904) (abstract)
Isokinetic approach in logarithmic mean-force dynamics for on-the-fly free energy reconstruction, T Morishita and T Nakamura and W Shinoda and AM Ito, CHEMICAL PHYSICS LETTERS, 706, 633-640 (2018). (DOI: 10.1016/j.cplett.2018.07.011) (abstract)
First-principles molecular dynamics study of ionic structure and transport properties of LiF-NaF-AlF3 molten salt, XJ Lv and ZX Han and JG Chen and LX Jiang and ZM Xu and QS Liu, CHEMICAL PHYSICS LETTERS, 706, 237-242 (2018). (DOI: 10.1016/j.cplett.2018.06.005) (abstract)
Damage and Failure of Axonal Microtubule under Extreme High Strain Rate: An In-Silico Molecular Dynamics Study, YT Wu and A Adnan, SCIENTIFIC REPORTS, 8, 12260 (2018). (DOI: 10.1038/s41598-018-29804-w) (abstract)
Accelerated ReaxFF Simulations for Describing the Reactive Cross- Linking of Polymers, A Vashisth and C Ashraf and WW Zhang and CE Bakis and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 6633-6642 (2018). (DOI: 10.1021/acs.jpca.8b03826) (abstract)
Complex Behavior of Ordered and Icelike Water in Carbon Nanotubes near Its Bulk Boiling Point, J Cobena-Reyes and RK Kalia and M Sahimi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 4746-4752 (2018). (DOI: 10.1021/acs.jpclett.8b01953) (abstract)
"Two-Phase" Thermodynamics of the Frenkel Line, TJ Yoon and MY Ha and WB Lee and YW Lee, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 4550-4554 (2018). (DOI: 10.1021/acs.jpclett.8b01955) (abstract)
Computational Studies of Nanographene Systems: Extended Discotics, Covalently Linked "Supermolecules," and Functionalized Supramolecular Assemblies, OG Ziogos and S Konstantinopoulos and L Tsetseris and DN Theodorou, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 18715-18731 (2018). (DOI: 10.1021/acs.jpcc.8b04576) (abstract)
Effect of phase and size on surface sites in cobalt nanoparticles, R Agrawal and P Phatak and L Spanu, CATALYSIS TODAY, 312, 174-180 (2018). (DOI: 10.1016/j.cattod.2018.03.064) (abstract)
Importance of nanolayer formation in nanofluid properties: Equilibrium molecular dynamic simulations for Ag-water nanofluid, MM Heyhat and A Rajabpour and M Abbasi and S Arabha, JOURNAL OF MOLECULAR LIQUIDS, 264, 699-705 (2018). (DOI: 10.1016/j.molliq.2018.05.122) (abstract)
Molecular simulations of hydrated phyllomanganates, AG Newton and KD Kwon, GEOCHIMICA ET COSMOCHIMICA ACTA, 235, 208-223 (2018). (DOI: 10.1016/j.gca.2018.05.021) (abstract)
"Order" in metallic glass: Maximum uniformity distribution of cluster electrochemical potential, YW Li and JL Du and JQ Wang and B Wen and Q Wang, MATERIALS CHEMISTRY AND PHYSICS, 215, 305-309 (2018). (DOI: 10.1016/j.matchemphys.2018.05.047) (abstract)
Helium in-plane migration behavior on < 1 0 0 > symmetric tilt grain boundaries in tungsten, ZC Yang and KD Hammond, JOURNAL OF PHYSICS- CONDENSED MATTER, 30, 325002 (2018). (DOI: 10.1088/1361-648X/aad0bc) (abstract)
A multiscale shear-transformation-zone (STZ) model and simulation of plasticity in amorphous solids, S Urata and SF Li, ACTA MATERIALIA, 155, 153-165 (2018). (DOI: 10.1016/j.actamat.2018.05.058) (abstract)
Universal aging characteristics of macroscopically and microscopically dissimilar metallic glasses, K Wong and RP Krishnan and EM Dufresne and K Ohara and AR Sandy and SM Chathoth, ACTA MATERIALIA, 155, 35-42 (2018). (DOI: 10.1016/j.actamat.2018.05.059) (abstract)
Role of hydration energy and co-ions association on monovalent and divalent cations adsorption at mica-aqueous interface, S Adapa and A Malani, SCIENTIFIC REPORTS, 8, 12198 (2018). (DOI: 10.1038/s41598-018-30549-9) (abstract)
An atomistic study of grain boundaries and surfaces in gamma U-Mo, B Beeler and YF Zhang and YP Gao, JOURNAL OF NUCLEAR MATERIALS, 507, 248-257 (2018). (DOI: 10.1016/j.jnucmat.2018.05.007) (abstract)
Resin filling into nano-sized pore on metal surface analyzed by all- atom molecular dynamics simulation over a variety of resin and pore sizes, H Mori and N Matubayasi, POLYMER, 150, 360-370 (2018). (DOI: 10.1016/j.polymer.2018.06.052) (abstract)
The effect of crystallographic grain orientation of polycrystalline Ti on ploughing under scratch testing, A Shugurov and A Panin and A Dmitriev and A Nikonov, WEAR, 408, 214-221 (2018). (DOI: 10.1016/j.wear.2018.05.013) (abstract)
Achieving Large Volumetric Gas Storage Capacity in Metal-Organic Frameworks by Kinetic Trapping: A Case Study of Xenon Loading in MFU-4, H Bunzen and F Kolbe and A Kalytta-Mewes and G Sastre and E Brunner and D Volkmer, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 10191-10197 (2018). (DOI: 10.1021/jacs.8b04582) (abstract)
As(V) removal capacity of FeCu bimetallic nanoparticles in aqueous solutions: The influence of Cu content and morphologic changes in bimetallic nanoparticles, P Sepulveda and MA Rubio and SE Baltazar and J Rojas-Nunez and JLS Llamazares and AG Garcia and N Arancibia-Miranda, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 524, 177-187 (2018). (DOI: 10.1016/j.jcis.2018.03.113) (abstract)
Efficient preparation of poly(lactic acid) nanofibers by melt differential electrospinning with addition of acetyl tributyl citrate, YX Qin and LS Cheng and YP Zhang and XQ Chen and X Wang and XT He and WM Yang and Y An and HY Li, JOURNAL OF APPLIED POLYMER SCIENCE, 135, 46554 (2018). (DOI: 10.1002/app.46554) (abstract)
Fractal analysis on the cluster network in metallic liquid and glass, MH Yang and JH Li and BX Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 757, 228-232 (2018). (DOI: 10.1016/j.jallcom.2018.05.069) (abstract)
Diffusion of aromatic hydrocarbons in hierarchical mesoporous H-ZSM-5 zeolite, LT Bu and MR Nimlos and DJ Robichaud and S Kim, CATALYSIS TODAY, 312, 73-81 (2018). (DOI: 10.1016/j.cattod.2018.02.012) (abstract)
Radiation damage reduction by grain-boundary biased defect migration in nanocrystalline Cu, MM Jin and PH Cao and S Yip and MP Short, ACTA MATERIALIA, 155, 410-417 (2018). (DOI: 10.1016/j.actamat.2018.05.071) (abstract)
Assembly of three-dimensional binary superlattices from multi-flavored particles, E Pretti and H Zerze and M Song and Y Ding and NA Mahynski and HW Hatch and VK Shen and J Mittal, SOFT MATTER, 14, 6303-6312 (2018). (DOI: 10.1039/c8sm00989a) (abstract)
Density functional study of dendrimer molecules in solvents of varying quality, YC Zhang and AV Parambathu and WG Chapman, JOURNAL OF CHEMICAL PHYSICS, 149, 064904 (2018). (DOI: 10.1063/1.5035423) (abstract)
Role of electronic thermal transport in amorphous metal recrystallization: A molecular dynamics study, ZD McClure and ST Reeve and A Strachan, JOURNAL OF CHEMICAL PHYSICS, 149, 064502 (2018). (DOI: 10.1063/1.5040232) (abstract)
Effect of Block Immiscibility on Strain-Induced Microphase Segregation and Crystallization of Model Block Copolymer Elastomers, C Nowak and FA Escobedo, MACROMOLECULES, 51, 5685-5693 (2018). (DOI: 10.1021/acs.macromol.8b00965) (abstract)
Molecular dynamics simulations of mono-tethered particles at solid surfaces, T Staszewski and M Borowko, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 20194-20204 (2018). (DOI: 10.1039/c8cp03007c) (abstract)
Viscous field-aligned water exhibits cubic-ice-like structural motifs, JM Kahk and BH Tan and CD Ohl and ND Loh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 19877-19884 (2018). (DOI: 10.1039/c8cp02697a) (abstract)
Molecular simulations of the piezoionic effect, V Triandafilidi and SG Hatzikiriakos and J Rottler, SOFT MATTER, 14, 6222-6229 (2018). (DOI: 10.1039/c8sm00939b) (abstract)
Effect of pore density on gas permeation through nanoporous graphene membranes, S Wang and ZQ Tian and S Dai and DE Jiang, NANOSCALE, 10, 14660-14666 (2018). (DOI: 10.1039/c8nr02625d) (abstract)
Nanostructuring few-layer graphene films with swift heavy ions for electronic application: tuning of electronic and transport properties, NA Nebogatikova and IV Antonova and SV Erohin and DG Kvashnin and A Olejniczak and VA Volodin and AV Skuratov and AV Krasheninnikov and PB Sorokin and LA Chernozatonskii, NANOSCALE, 10, 14499-14509 (2018). (DOI: 10.1039/c8nr03062f) (abstract)
Effect of Surface Chemistry on Confined Phase Behavior in Nanoporous Media: An Experimental and Molecular Modeling Study, E Lowry and M Piri, LANGMUIR, 34, 9349-9358 (2018). (DOI: 10.1021/acs.langmuir.8b00986) (abstract)
In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications, R Mercado and RS Fu and AV Yakutovich and L Talirz and M Haranczyk and B Smit, CHEMISTRY OF MATERIALS, 30, 5069-5086 (2018). (DOI: 10.1021/acs.chemmater.8b01425) (abstract)
Viscosity and real-space molecular motion of water: Observation with inelastic x-ray scattering, Y Shinohara and W Dmowski and T Iwashita and B Wu and D Ishikawa and AQR Baron and T Egami, PHYSICAL REVIEW E, 98, 022604 (2018). (DOI: 10.1103/PhysRevE.98.022604) (abstract)
Molecular Dynamics Simulations of Water Structure and Diffusion in a 1 nm Diameter Silica Nanopore as a Function of Surface Charge and Alkali Metal Counterion Identity, M Collin and S Gin and B Dazas and T Mahadevan and JC Du and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 17764-17776 (2018). (DOI: 10.1021/acs.jpcc.8b03902) (abstract)
Conductivity Maximum in 3D Graphene Foams, F Liu and C Wang and QH Tang, SMALL, 14, 1801458 (2018). (DOI: 10.1002/smll.201801458) (abstract)
Hydrogen Bonding of N-Heterocyclic Carbenes in Solution: Mechanisms of Solvent Reorganization, S Gehrke and O Holloczki, CHEMISTRY-A EUROPEAN JOURNAL, 24, 11594-11604 (2018). (DOI: 10.1002/chem.201802286) (abstract)
Hydrogen diffusion and vacancy clusterization in iron, GC Lv and M Zhang and H Zhang and YJ Su, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 43, 15378-15385 (2018). (DOI: 10.1016/j.ijhydene.2018.06.075) (abstract)
Orientation-dependent properties of nanoparticle impact, C Schoner and T Poschel, PHYSICAL REVIEW E, 98, 022902 (2018). (DOI: 10.1103/PhysRevE.98.022902) (abstract)
Atomistic analysis of the {10(1)over-bar2} twin stability and growth in alpha-Ti, E Martinez and L Capolungo and CN Tome, PHYSICAL REVIEW MATERIALS, 2, 083603 (2018). (DOI: 10.1103/PhysRevMaterials.2.083603) (abstract)
Piezoelectrically tunable resonance properties of boron nitride nanotube based resonators, J Zhang, JOURNAL OF APPLIED PHYSICS, 124, 055103 (2018). (DOI: 10.1063/1.5041319) (abstract)
Effect of water vapor on the thermal resistance between amorphous silica nanoparticles, FH Meng and J Liu and RF Richards, JOURNAL OF APPLIED PHYSICS, 124, 054303 (2018). (DOI: 10.1063/1.5038117) (abstract)
Computational methodology for solubility prediction: Application to sparingly soluble organic/inorganic materials, LN Li and T Totton and D Frenkel, JOURNAL OF CHEMICAL PHYSICS, 149, 054102 (2018). (DOI: 10.1063/1.5040366) (abstract)
Hamiltonian Transformation to Compute Thermo-osmotic Forces, R Ganti and YW Liu and D Frenkel, PHYSICAL REVIEW LETTERS, 121, 068002 (2018). (DOI: 10.1103/PhysRevLett.121.068002) (abstract)
Mechanics of cellular packing of nanorods with finite and non-uniform diameters, X Yi and GJ Zou and HJ Gao, NANOSCALE, 10, 14090-14099 (2018). (DOI: 10.1039/c8nr04110e) (abstract)
Correlation between grafted nanoparticle-matrix polymer interface wettability and slip in polymer nanocomposites, M Ibrahim and N Begam and V Padmanabhan and JK Basu, SOFT MATTER, 14, 6076-6082 (2018). (DOI: 10.1039/c8sm01072b) (abstract)
Tunable thermal conductivity of pi-conjugated two-dimensional polymers, H Ma and E O'Donnel and ZT Tian, NANOSCALE, 10, 13924-13929 (2018). (DOI: 10.1039/c8nr02994f) (abstract)
Topologically protected interface phonons in two-dimensional nanomaterials: hexagonal boron nitride and silicon carbide, JW Jiang and BS Wang and HS Park, NANOSCALE, 10, 13913-13923 (2018). (DOI: 10.1039/c8nr04314k) (abstract)
Role of Stone-Wales defects or the interfacial interactions among graphene, carbon nanotubes, and Nylon 6: A first-principles study, SK Jha and M Roth and G Todde and JP Buchanan and RD Moser and MK Shukla and G Subramanian, JOURNAL OF CHEMICAL PHYSICS, 149, 054703 (2018). (DOI: 10.1063/1.5032081) (abstract)
Disorder enhanced thermal conductivity anisotropy in two-dimensional materials and van der Waals heterostructures, K Kim and JX He and B Ganeshan and J Liu, JOURNAL OF APPLIED PHYSICS, 124, 055104 (2018). (DOI: 10.1063/1.5031147) (abstract)
Correlated local dipoles in PbTe, B Sangiorgio and ES Bozin and CD Malliakas and M Fechner and A Simonov and MG Kanatzidis and SJL Billinge and NA Spaldin and T Weber, PHYSICAL REVIEW MATERIALS, 2, 085402 (2018). (DOI: 10.1103/PhysRevMaterials.2.085402) (abstract)
Discovering privileged topologies of molecular knots with self- assembling models, M Marenda and E Orlandini and C Micheletti, NATURE COMMUNICATIONS, 9, 30510 (2018). (DOI: 10.1038/s41467-018-05413-z) (abstract)
In situ control of graphene ripples and strain in the electron microscope, U Ludacka and MRA Monazam and C Rentenberger and M Friedrich and U Stefanelli and JC Meyer and J Kotakoski, NPJ 2D MATERIALS AND APPLICATIONS, 2 (2018). (DOI: 10.1038/s41699-018-0069-z) (abstract)
Effect of Chain Length Dispersity on the Mobility of Entangled Polymers, BL Peters and KM Salerno and T Ge and D Perahia and GS Grest, PHYSICAL REVIEW LETTERS, 121, 057802 (2018). (DOI: 10.1103/PhysRevLett.121.057802) (abstract)
Transient Melting at the Nanoscale: A Continuum Heat Transfer and Nonequilibrium Molecular Dynamics Approach, F Font and F Bresme, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 17481-17489 (2018). (DOI: 10.1021/acs.jpcc.8b02367) (abstract)
Promotion Effect of Methane Activation on Cu(111) by the Surface-Active Oxygen Species: A Combination of DFT and ReaxFF Study, J Wang and GC Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 17338-17346 (2018). (DOI: 10.1021/acs.jpcc.8b05294) (abstract)
Role of Electrochemical Surface Potential and Irradiation on Garnet- Type Almandine's Dissolution Kinetics, YH Hsiao and EC La Plante and NMA Krishnan and HA Dobbs and Y Le Pape and N Neithalath and M Bauchy and J Israelachvili and G Sant, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 17268-17277 (2018). (DOI: 10.1021/acs.jpcc.8b04459) (abstract)
Interdependent Roles of Electrostatics and Surface Functionalization on the Adhesion Strengths of Nanodiamonds to Gold in Aqueous Environments Revealed by Molecular Dynamics Simulations, L Su and J Krim and DW Brenner, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 4396-4400 (2018). (DOI: 10.1021/acs.jpclett.8b01814) (abstract)
Grafting Functional Groups in Polymeric Binder toward Enhancing Structural Integrity of LixSiO2 Anode during Electrochemical Cycling, K Min and AR Rammohan and SH Lee and S Goyal and H Park and R Stewart and XX He and E Cho, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 17190-17198 (2018). (DOI: 10.1021/acs.jpcc.8b03625) (abstract)
Molecular Dynamics Modeling of the Structure and Na+-Ion Transport in Na2S + SiS2 Glassy Electrolytes, A Dive and C Benmore and M Wilding and SW Martin and S Beckman and S Banerjee, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 7597-7608 (2018). (DOI: 10.1021/acs.jpcb.8b04353) (abstract)
Multilayer Nanoporous Graphene as a Water Purification Membrane, S Rikhtehgaran and A Lohrasebi, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 18, 5799-5803 (2018). (DOI: 10.1166/jnn.2018.15467) (abstract)
Radiation-induced structural evolution in Zr2Cu metallic glass, YF Wang and HY Li and L Yang, JOURNAL OF MATERIALS SCIENCE, 53, 10979-10986 (2018). (DOI: 10.1007/s10853-018-2358-5) (abstract)
Consolidation of functionalized graphene at ambient temperature via mechano-chemistry, MA Kabbani and V Kochat and S Bhowmick and M Soto and A Som and KR Krishnadas and CF Woellner and YM Jaques and EV Barrera and S Asif and R Vajtai and T Pradeep and DS Galvao and AT Kabbani and CS Tiwary and PM Ajayan, CARBON, 134, 491-499 (2018). (DOI: 10.1016/j.carbon.2018.03.049) (abstract)
Compressive deformation mechanism of honeycomb-like graphene aerogels, JJ Shang and QS Yang and X Liu and C Wang, CARBON, 134, 398-410 (2018). (DOI: 10.1016/j.carbon.2018.04.013) (abstract)
Synthesis of Sm-Al metallic glasses designed by molecular dynamics simulations, GB Bokas and Y Shen and L Zhao and HW Sheng and JH Perepezko and I Szlufarska, JOURNAL OF MATERIALS SCIENCE, 53, 11488-11499 (2018). (DOI: 10.1007/s10853-018-2393-2) (abstract)
Critical loading conditions of amorphization, phase transformation, and dilation cracking in 6H-silicon carbide, ZH Wu and WD Liu and LC Zhang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 3585-3596 (2018). (DOI: 10.1111/jace.15527) (abstract)
Computational study of impact of composition, density, and temperature on thermal conductivity of amorphous silicon boron nitride, A Dasmahapatra and P Kroll, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 3489-3497 (2018). (DOI: 10.1111/jace.15470) (abstract)
Defect engineering, a path to make ultra-high strength low-dimensional nanostructures, H Attariani and SE Rezaei and K Momeni, COMPUTATIONAL MATERIALS SCIENCE, 151, 307-316 (2018). (DOI: 10.1016/j.commatsci.2018.05.005) (abstract)
Comparison of empirical potentials for calculating structural properties of amorphous carbon films by molecular dynamics simulation, XW Li and AY Wang and KR Lee, COMPUTATIONAL MATERIALS SCIENCE, 151, 246-254 (2018). (DOI: 10.1016/j.commatsci.2018.04.062) (abstract)
Melting of graphene supported Pd-Pt core-shell nanoparticles: A molecular dynamics study, B Mobedpour and S Rajabdoust and R Roumina, COMPUTATIONAL MATERIALS SCIENCE, 151, 132-143 (2018). (DOI: 10.1016/j.commatsci.2018.05.010) (abstract)
A molecular dynamics based cohesive zone model for predicting interfacial properties between graphene coating and aluminum, WG Jiang and Y Wu and QH Qin and DS Li and XB Liu and MF Fu, COMPUTATIONAL MATERIALS SCIENCE, 151, 117-123 (2018). (DOI: 10.1016/j.commatsci.2018.05.008) (abstract)
Molecular dynamics simulations of aluminum nanoparticles adsorbed by ethanol molecules using the ReaxFF reactive force field, JP Liu and PA Liu and MJ Wang, COMPUTATIONAL MATERIALS SCIENCE, 151, 95-105 (2018). (DOI: 10.1016/j.commatsci.2018.04.054) (abstract)
Atomistic mechanisms for temperature-induced crystallization of amorphous copper based on molecular dynamics simulation, YQ Zhang and SY Jiang, COMPUTATIONAL MATERIALS SCIENCE, 151, 25-33 (2018). (DOI: 10.1016/j.commatsci.2018.04.057) (abstract)
A comparative study of primary damage state in Ni and NiCr/NiFe with a model grain boundary structure, A Arjhangmehr and SAH Feghhi, COMPUTATIONAL MATERIALS SCIENCE, 151, 1-13 (2018). (DOI: 10.1016/j.commatsci.2018.04.053) (abstract)
Pressure-dependent transport characteristic of methane gas in slit nanopores, H Yu and JC Fan and J Chen and YB Zhu and HA Wu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 123, 657-667 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.03.003) (abstract)
Potential-of-Mean-Force Approach for Molecular Dynamics-Based Resilience Assessment of Structures, K Keremides and MJA Qomi and RJM Pellenq and FJ Ulm, JOURNAL OF ENGINEERING MECHANICS, 144, 04018066 (2018). (DOI: 10.1061/(ASCE)EM.1943-7889.0001491) (abstract)
Coronoid nanographene C-216 as hydrogen purification membrane: A density functional theory study, Y Liu and W Liu and J Hou and YF Dai and JL Yang, CARBON, 135, 112-117 (2018). (DOI: 10.1016/j.carbon.2018.04.035) (abstract)
Applying a new interatomic potential for the simulation of monoclinic and triclinic Li4SiO4, SG Ma and XG Kong and SC Li and YH Shen and XJ Chen and CJ Xiao and T Gao, MATERIALS CHEMISTRY AND PHYSICS, 214, 548-556 (2018). (DOI: 10.1016/j.matchemphys.2018.03.073) (abstract)
A quantitative correlation between polyethylene/graphene interfacial viscoelastic dissipation and deformation parameters: A molecular simulation study, SJ Nikkhah and MR Moghbeli and SM Hashemianzadeh, INTERNATIONAL JOURNAL OF ADHESION AND ADHESIVES, 84, 54-62 (2018). (DOI: 10.1016/j.ijadhadh.2018.02.032) (abstract)
An intrinsic correlation between driving force and energy barrier upon grain boundary migration, B Lin and K Wang and F Liu and YH Zhou, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 34, 1359-1363 (2018). (DOI: 10.1016/j.jmst.2017.11.002) (abstract)
On the metal/ZnO contacts in a sliding-bending piezoelectric nanogenerator, D Tan and Y Xiang and YG Leng and YS Leng, NANO ENERGY, 50, 291-297 (2018). (DOI: 10.1016/j.nanoen.2018.05.055) (abstract)
Wettability and Surface Free Energy Analyses of Monolayer Graphene, RX Su and X Zhang, JOURNAL OF THERMAL SCIENCE, 27, 359-363 (2018). (DOI: 10.1007/s11630-018-1015-2) (abstract)
Unraveling Network-Induced Memory Contention: Deeper Insights with Machine Learning, TL Groves and RE Grant and A Gonzalez and D Arnold, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 29, 1907-1922 (2018). (DOI: 10.1109/TPDS.2017.2773483) (abstract)
Molecular dynamics simulations of the coupled effects of strain and temperature on displacement cascades in alpha-zirconium, QUA Sahi and YS Kim, NUCLEAR ENGINEERING AND TECHNOLOGY, 50, 907-914 (2018). (DOI: 10.1016/j.net.2018.04.013) (abstract)
Solder-free electrical Joule welding of macroscopic graphene assemblies, Y Liu and C Liang and A Wei and Y Jiang and Q Tian and Y Wu and Z Xu and Y Li and F Guo and Q Yang and W Gao and H Wang and C Gao, MATERIALS TODAY NANO, 3, 1-8 (2018). (DOI: 10.1016/j.mtnano.2018.09.005) (abstract)
Correlating structural dynamics and catalytic activity of AgAu nanoparticles with ultrafast spectroscopy and all-atom molecular dynamics simulations, GF Ferbonink and TS Rodrigues and DP dos Santos and PHC Camargo and RQ Albuquerque and RA Nome, FARADAY DISCUSSIONS, 208, 269-286 (2018). (DOI: 10.1039/c7fd00220c) (abstract)
Using molecular dynamics to unravel phase composition behavior of nano- size pores in frozen soils: Does Young-Laplace equation apply in low temperature range?, C Zhang and Z Liu and P Deng, CANADIAN GEOTECHNICAL JOURNAL, 55, 1144-1153 (2018). (DOI: 10.1139/cgj-2016-0150) (abstract)
Experimental characterization and modeling of optical tweezer particle handling dynamics, MD Porter and B Giera and RM Panas and LA Shaw and M Shusteff and JB Hopkins, APPLIED OPTICS, 57, 6565-6571 (2018). (DOI: 10.1364/AO.57.006565) (abstract)
Investigating energy deposition within cell populations using Monte Carlo simulations, PAK Oliver and RM Thomson, PHYSICS IN MEDICINE AND BIOLOGY, 63, 155018 (2018). (DOI: 10.1088/1361-6560/aacf7b) (abstract)
Universal Mechanism of Viscoplastic Deformation of Metallic Materials Far from Thermodynamics Equilibrium, E Zasimchuk and O Baskova and O Gatsenko and T Turchak, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 27, 4183-4196 (2018). (DOI: 10.1007/s11665-018-3515-3) (abstract)
SHS in Ni/Al Nanofoils: A Review of Experiments and Molecular Dynamics Simulations, F Baras and V Turlo and O Politano and SG Vadchenko and AS Rogachev and AS Mukasyan, ADVANCED ENGINEERING MATERIALS, 20, 1800091 (2018). (DOI: 10.1002/adem.201800091) (abstract)
Droplet Movement on a Composite Wedge-Shaped Surface with Multi- Gradients and Different Gravitational Field by Molecular Dynamics, B Xu and ZQ Chen, MICROGRAVITY SCIENCE AND TECHNOLOGY, 30, 571-579 (2018). (DOI: 10.1007/s12217-018-9641-6) (abstract)
Atomistic investigation of the T-stress effect on fracture toughness of copper and aluminum single crystals, GH Lee and YJ Chung and SM Na and HG Beom, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 32, 3765-3774 (2018). (DOI: 10.1007/s12206-018-0729-0) (abstract)
Thermal conductivity and mechanical properties of ZrxCu90-xAl10 under tension using molecular dynamics simulations, SKD Nath, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 144, 836-841 (2018). (DOI: 10.1016/j.ijmecsci.2017.08.037) (abstract)
Nano-sized prismatic vacancy dislocation loops and vacancy clusters in tungsten, J Fikar and R Schaublin and DR Mason and D Nguyen-Manh, NUCLEAR MATERIALS AND ENERGY, 16, 60-65 (2018). (DOI: 10.1016/j.nme.2018.06.011) (abstract)
Universal Implementation of a Residue-Specific Force Field Based on CMAP Potentials and Free Energy Decomposition, W Kang and F Jiang and YD Wu, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 4474-4486 (2018). (DOI: 10.1021/acs.jctc.8b00285) (abstract)
Coalescence of gold nanoparticles around the end of a carbon nanotube: A molecular-dynamics study, Z Kang and BX Wu, JOURNAL OF MANUFACTURING PROCESSES, 34, 785-792 (2018). (DOI: 10.1016/j.jmapro.2018.03.051) (abstract)
Carbon Nanocones with Curvature Effects Close to the Vertex, BJ Cox and JM Hill, NANOMATERIALS, 8, 624 (2018). (DOI: 10.3390/nano8080624) (abstract)
Study of Nanoscratching Process of GaAs Using Molecular Dynamics, DF Yi and JY Li and PZ Zhu, CRYSTALS, 8, 321 (2018). (DOI: 10.3390/cryst8080321) (abstract)
Interfacial load transfer mechanisms in carbon nanotube-polymer nanocomposites, S Bagchi and A Harpale and HB Chew, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20170705 (2018). (DOI: 10.1098/rspa.2017.0705) (abstract)
Edge-mode-based graphene nanomechanical resonators for high-sensitivity mass sensor, GR Han and JW Jiang, EPL, 123, 36002 (2018). (DOI: 10.1209/0295-5075/123/36002) (abstract)
Deformation behaviors of Au nanotubes under torsion by molecular dynamics simulations, YM Hwang and CT Pan and YX Lu and SR Jian and JY Juang, AIP ADVANCES, 8, 085204 (2018). (DOI: 10.1063/1.5030989) (abstract)
Ice-Liquid Oscillations in Nanoconfined Water, N Kastelowitz and V Molinero, ACS NANO, 12, 8234-8239 (2018). (DOI: 10.1021/acsnano.8b03403) (abstract)
Defect Dynamics in 2-D MoS2 Probed by Using Machine Learning, Atomistic Simulations, and High-Resolution Microscopy, TK Patra and F Zhang and DS Schulman and H Chan and MJ Cherukara and M Terrones and S Das and B Narayanan and SKRS Sankaranarayanan, ACS NANO, 12, 8006-8016 (2018). (DOI: 10.1021/acsnano.8b02844) (abstract)
Materials by Design for Stiff and Tough Hairy Nanoparticle Assemblies, NK Hansoge and TY Huang and R Sinko and WJ Xia and W Chen and S Keten, ACS NANO, 12, 7946-7958 (2018). (DOI: 10.1021/acsnano.8b02454) (abstract)
Electrically Conductive Copper Core-Shell Nanowires through Benzenethiol-Directed Assembly, QR Xiao and JA Burg and Y Zhou and H Yan and C Wang and YC Ding and E Reed and RD Miller and RH Dauskardt, NANO LETTERS, 18, 4900-4907 (2018). (DOI: 10.1021/acs.nanolett.8b01623) (abstract)
Molecular dynamics study on the microstructure of CH3COOLi solutions with different concentrations, GY Tan and JX Zheng and F Pan, FUNCTIONAL MATERIALS LETTERS, 11, 1850075 (2018). (DOI: 10.1142/S1793604718500753) (abstract)
Enhancing thermal rectification in graphene-carbon nanotube junctions by tuning the chirality of pillar, XM Yang and SH Wu and JX Xu and DP Yu and BY Cao, EPL, 123, 44004 (2018). (DOI: 10.1209/0295-5075/123/44004) (abstract)
Hydrogen dissociation and diffusion near the Si < 111 > /a-SiO2 interface: Understanding degradation in MOSFETs, SA Sheikholeslam and H Manzano and C Grecu and A Ivanov, SUPERLATTICES AND MICROSTRUCTURES, 120, 561-568 (2018). (DOI: 10.1016/j.spmi.2018.06.018) (abstract)
A three dimensional adaptive multiscale method for crack growth in Silicon, PR Budarapu and B Javvaji and J Reinoso and M Paggi and T Rabczuk, THEORETICAL AND APPLIED FRACTURE MECHANICS, 96, 576-603 (2018). (DOI: 10.1016/j.tafmec.2018.06.014) (abstract)
Atomic-scale mode separation for mixed-mode intergranular fracture in polycrystalline metals, NT Mai and PQ Phi and VP Nguyen and ST Choi, THEORETICAL AND APPLIED FRACTURE MECHANICS, 96, 45-55 (2018). (DOI: 10.1016/j.tafmec.2018.03.014) (abstract)
Coupled particle-fluid simulations of the initiation of suffusion, K Kawano and T Shire and C O'Sullivan, SOILS AND FOUNDATIONS, 58, 972-985 (2018). (DOI: 10.1016/j.sandf.2018.05.008) (abstract)
Molecular dynamics simulation of aluminum nitride deposition: temperature and N : Al ratio effects, LB Zhang and H Yan and G Zhu and S Liu and ZY Gan, ROYAL SOCIETY OPEN SCIENCE, 5, 180629 (2018). (DOI: 10.1098/rsos.180629) (abstract)
Understanding the Intrinsic Carrier Transport in Highly Oriented Poly(3-hexylthiophene): Effect of Side Chain Regioregularity, SY Qu and C Ming and Q Yao and WH Lu and KY Zeng and W Shi and X Shi and C Uher and LD Chen, POLYMERS, 10, 815 (2018). (DOI: 10.3390/polym10080815) (abstract)
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Multiscale Mechanics of Triply Periodic Minimal Surfaces of Three- Dimensional Graphene Foams, GS Jung and MJ Buehler, NANO LETTERS, 18, 4845-4853 (2018). (DOI: 10.1021/acs.nanolett.8b01431) (abstract)
Humidity-dependent piezopotential properties of zinc oxide nanowires: Insights from atomic-scale modelling, J Zhang and JL Zhou, NANO ENERGY, 50, 298-307 (2018). (DOI: 10.1016/j.nanoen.2018.05.054) (abstract)
Water Structure, Dynamics and Ion Adsorption at the Aqueous {010} Brushite Surface, NA Garcia and P Raiteri and E Vlieg and JD Gale, MINERALS, 8, 334 (2018). (DOI: 10.3390/min8080334) (abstract)
Effects of vacancy defects location on thermal conductivity of silicon nanowire: a molecular dynamics study, AU Meem and O Chowdhury and AKMM Morshed, MICRO & NANO LETTERS, 13, 1146-1150 (2018). (DOI: 10.1049/mnl.2017.0910) (abstract)
The In-Plane Structure and Dynamic Property of the Homogeneous Al-Al Solid-Liquid Interface, R Yan and SD Ma and T Jing and HB Dong, METALS, 8, 602 (2018). (DOI: 10.3390/met8080602) (abstract)
Adsorption and capillary transition in heterogeneous nanostructures using Grand Canonical Monte Carlo simulation, T Avanessian and G Hwang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 123, 879-887 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.03.018) (abstract)
Thermal conductivities of two-dimensional graphitic carbon nitrides by molecule dynamics simulation, Y Dong and M Meng and MM Groves and C Zhang and J Lin, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 123, 738-746 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.03.017) (abstract)
Tuning thermal conductivity of porous graphene by pore topology engineering: Comparison of non-equilibrium molecular dynamics and finite element study, H Ghasemi and A Rajabpour and AH Akbarzadeh, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 123, 261-271 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.02.094) (abstract)
Atomistic and mean-field estimates of effective stiffness tensor of nanocrystalline copper, K Kowalczyk-Gajewska and M Mazdziarz, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 129, 47-62 (2018). (DOI: 10.1016/j.ijengsci.2018.04.004) (abstract)
Two interactional solitary waves propagating in two-dimensional hexagonal packing granular system, LL Li and XQ Yang and W Zhang, GRANULAR MATTER, 20, 49 (2018). (DOI: 10.1007/s10035-018-0810-5) (abstract)
Structure and dynamics of a glass-forming binary complex plasma with non-reciprocal interaction, YF Lin and A Ivlev and H Lowen and L Hong and CR Du, EPL, 123, 35001 (2018). (DOI: 10.1209/0295-5075/123/35001) (abstract)
Effect of sample size, temperature and strain velocity on mechanical properties of plumbene by tensile loading along longitudinal direction: A molecular dynamics study, DK Das and J Sarkar and SK Singh, COMPUTATIONAL MATERIALS SCIENCE, 151, 196-203 (2018). (DOI: 10.1016/j.commatsci.2018.05.006) (abstract)
Tensile mechanical characteristics and deformation mechanism of metal- graphene nanolayered composites, R Rezaei, COMPUTATIONAL MATERIALS SCIENCE, 151, 181-188 (2018). (DOI: 10.1016/j.commatsci.2018.05.004) (abstract)
Point defects production and energy thresholds for displacements in crystalline and amorphous SiC, BJ Cowen and MS El-Genk, COMPUTATIONAL MATERIALS SCIENCE, 151, 73-83 (2018). (DOI: 10.1016/j.commatsci.2018.04.063) (abstract)
Smooth sliding and superlubricity in the nanofriction of collapsed carbon nanotubes, H Xu and J Al-Ghalith and T Dumitrica, CARBON, 134, 531-535 (2018). (DOI: 10.1016/j.carbon.2018.04.011) (abstract)
Nanoparticle activated and directed assembly of graphene into a nanoscroll, KK Bejagam and S Singh and SA Deshmukh, CARBON, 134, 43-52 (2018). (DOI: 10.1016/j.carbon.2018.03.077) (abstract)
Ordered water layers by interfacial charge decoration leading to an ultra-low Kapitza resistance between graphene and water, YL Ma and ZW Zhang and JG Chen and K Saaskilahti and S Volz and J Chen, CARBON, 135, 263-269 (2018). (DOI: 10.1016/j.carbon.2018.04.030) (abstract)
Ionic hydration structure, dynamics and adsorption mechanism of sulfate and sodium ions in the surface of calcium silicate hydrate gel: A molecular dynamics study, J Yang and DS Hou and QJ Ding, APPLIED SURFACE SCIENCE, 448, 559-570 (2018). (DOI: 10.1016/j.apsusc.2018.04.071) (abstract)
Size-dependent disproportionation (in similar to 2-20 nm regime) and hybrid Bond Valence derived interatomic potentials for BaTaO2N, K Anbalagan and T Thomas, APPLIED NANOSCIENCE, 8, 1379-1388 (2018). (DOI: 10.1007/s13204-018-0785-x) (abstract)
Evolution of Interfacial Structure and Stress Induced by Interfacial Lattice Mismatch in Layered Metallic Nanocomposites, HL Hao and D Lau, ADVANCED THEORY AND SIMULATIONS, 1, 1800047 (2018). (DOI: 10.1002/adts.201800047) (abstract)
NTunability of martensitic behavior through coherent nanoprecipitates and other nanostructures, ST Reeve and KG Vishnu and A Belessiotis- Richards and A Strachan, ACTA MATERIALIA, 154, 295-302 (2018). (DOI: 10.1016/j.actamat.2018.05.017) (abstract)
Stability, structure, and suppression of the martensitic transition temperature by B19' compound twins in NiTi: ab initio and classical simulations, L Sandoval and JB Haskins and JW Lawson, ACTA MATERIALIA, 154, 182-189 (2018). (DOI: 10.1016/j.actamat.2018.05.016) (abstract)
Re segregation at interfacial dislocation network in a nickel-based superalloy, QQ Ding and SZ Li and LQ Chen and XD Han and Z Zhang and Q Yu and JX Li, ACTA MATERIALIA, 154, 137-146 (2018). (DOI: 10.1016/j.actamat.2018.05.025) (abstract)
Toughening Graphene by Integrating Carbon Nanotubes, EF Hacopian and YC Yang and B Ni and YL Li and X Li and Q Chen and H Guo and JM Tour and HJ Gao and J Lou, ACS NANO, 12, 7901-7910 (2018). (DOI: 10.1021/acsnano.8b02311) (abstract)
Scaling Laws for the Conformation and Viscosity of Ring Polymers in the Crossover Region around M-e from Detailed Molecular Dynamics Simulations, DG Tsalikis and PV Alatas and LD Peristeras and VG Mavrantzas, ACS MACRO LETTERS, 7, 916-920 (2018). (DOI: 10.1021/acsmacrolett.8b00437) (abstract)
Phase Behavior in Shale Organic/Inorganic Nanopores From Molecular Simulation, B Jin and H Nasrabadi, SPE RESERVOIR EVALUATION & ENGINEERING, 21, 626-637 (2018). (DOI: 10.2118/187307-PA) (abstract)
Fluorinated Copolymer Functionalized with Ethylene Oxide as Novel Water-Borne Binder for a High-Power Lithium Ion Battery: Synthesis, Mechanism, and Application, CH Tsao and ET Wu and WH Lee and CC Chiu and PL Kuo, ACS APPLIED ENERGY MATERIALS, 1, 3999-4008 (2018). (DOI: 10.1021/acsaem.8b00335) (abstract)
Incremental update of electrostatic interactions in adaptively restrained particle simulations, SPA Edorh and S Redon, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 1455-1469 (2018). (DOI: 10.1002/jcc.25215) (abstract)
Nanometer-scale gradient atomic packing structure surrounding soft spots in metallic glasses, BB Wang and LS Luo and EY Guo and YQ Su and MY Wang and RO Ritchie and FY Dong and L Wang and JJ Guo and HZ Fu, NPJ COMPUTATIONAL MATERIALS, 4, 41 (2018). (DOI: 10.1038/s41524-018-0097-4) (abstract)
Performance evaluation of the zero-multipole summation method in modern molecular dynamics software, S Sakuraba and I Fukuda, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 1551-1560 (2018). (DOI: 10.1002/jcc.25228) (abstract)
Anisotropic thermal expansion coefficient of multilayer graphene reinforced copper matrix composites, XL Wang and X Wang and M Liu and MA Crimp and YP Wang and ZG Qu, JOURNAL OF ALLOYS AND COMPOUNDS, 755, 114-122 (2018). (DOI: 10.1016/j.jallcom.2018.04.325) (abstract)
A novel combined experimental and multiscale theoretical approach to unravel the structure of SiC/SiOx core/shell nanowires for their optimal design, T Morresi and M Timpel and A Pedrielli and G Garberoglio and R Tatti and R Verucchi and L Pasquali and NM Pugno and MV Nardi and S Taioli, NANOSCALE, 10, 13449-13461 (2018). (DOI: 10.1039/c8nr03712d) (abstract)
Mesoscopic coarse-grained representations of fluids rigorously derived from atomistic models, YN Han and JF Dama and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 149, 044104 (2018). (DOI: 10.1063/1.5039738) (abstract)
A comparative study of thermodynamic, conformational, and structural properties of bottlebrush with star and ring polymer melts, A Chremos and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 149, 044904 (2018). (DOI: 10.1063/1.5034794) (abstract)
The pressure tensor across a liquid-vapour interface, C Braga and ER Smith and A Nold and DN Sibley and S Kalliadasis, JOURNAL OF CHEMICAL PHYSICS, 149, 044705 (2018). (DOI: 10.1063/1.5020991) (abstract)
Influence of vacancy defect concentration on the combustion of reactive Ni/Al nanolaminates, B Witbeck and J Sink and DE Spearot, JOURNAL OF APPLIED PHYSICS, 124, 045105 (2018). (DOI: 10.1063/1.5035091) (abstract)
A remarkable two-dimensional membrane for multifunctional gas separation: halogenated metal-free fused-ring polyphthalocyanine, ZS Meng and YD Zhang and Q Shi and YZ Liu and AJ Du and RF Lu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20 (2018). (DOI: 10.1039/c8cp01648h) (abstract)
Molecular dynamics simulations of ammonium/phosphonium-based protic ionic liquids: influence of alkyl to aryl group, A Mondal and AP Sunda, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 19268-19275 (2018). (DOI: 10.1039/c8cp03004a) (abstract)
The influence of polyethylene glycol passivation on the surface plasmon resonance induced photothermal properties of gold nanorods, R Marasini and A Pitchaimani and TDT Nguyen and J Comer and S Aryal, NANOSCALE, 10, 13684-13693 (2018). (DOI: 10.1039/c8nr03026j) (abstract)
Strain rate and temperature dependence of the mechanical properties of polymers: A universal time-temperature superposition principle, W Tao and JX Shen and YL Chen and J Liu and YY Gao and YP Wu and LQ Zhang and M Tsige, JOURNAL OF CHEMICAL PHYSICS, 149, 044105 (2018). (DOI: 10.1063/1.5031114) (abstract)
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Influence of Strong Confinement on the Structure and Dynamics of Liquids: a Study of the Clay/Water Interface Exploiting H-2 NMR Spectroscopy and Spin-Locking Relaxometry, P Porion and AM Faugere and AL Rollet and E Dubois and V Marry and LJ Michot and A Delville, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 16830-16841 (2018). (DOI: 10.1021/acs.jpcc.8b05089) (abstract)
Relating Chain Conformations to Extensional Stress in Entangled Polymer Melts, TC O'Connor and NJ Alvarez and MO Robbins, PHYSICAL REVIEW LETTERS, 121, 047801 (2018). (DOI: 10.1103/PhysRevLett.121.047801) (abstract)
Simulations of 1-Butyl-3-methylimidazolium Tetrafluoroborate plus Acetonitrile Mixtures: Force-Field Validation and Frictional Characteristics, B Conway and C Uitvlugt and M Maroncelli, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 7385-7393 (2018). (DOI: 10.1021/acs.jpcb.8b04341) (abstract)
Multilayer-by-multilayer surface melting of Cu(200), K Wang and HZ Wu and MK Ge and XG Hou and N Liu and J He and W Xi and J Luo, PHYSICAL REVIEW B, 98, 045425 (2018). (DOI: 10.1103/PhysRevB.98.045425) (abstract)
Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids, SM Moosavi and PG Boyd and L Sarkisov and B Smit, ACS CENTRAL SCIENCE, 4, 832-839 (2018). (DOI: 10.1021/acscentsci.8b00157) (abstract)
Nanoporous silica gel structures and evolution from reactive force field-based molecular dynamics simulations, JM Rimsza and JC Du, NPJ MATERIALS DEGRADATION, 2, 18 (2018). (DOI: 10.1038/s41529-018-0039-0) (abstract)
Quantifying Anharmonic Vibrations in Thermoelectric Layered Cobaltites and Their Role in Suppressing Thermal Conductivity, S Fujii and M Yoshiya and CAJ Fisher, SCIENTIFIC REPORTS, 8, 11152 (2018). (DOI: 10.1038/s41598-018-29259-z) (abstract)
Structure and Dynamics of a Polymer-Nanoparticle Composite: Effect of Nanoparticle Size and Volume Fraction, V Sorichetti and V Hugouvieux and W Kob, MACROMOLECULES, 51, 5375-5391 (2018). (DOI: 10.1021/acs.macromol.8b00840) (abstract)
Microphase-Separated Morphologies and Molecular Network Topologies in Multiblock Copolymer Gels, MO Tuhin and JJ Ryan and JD Sadler and ZX Han and B Lee and SD Smith and MA Pasquinelli and RJ Spontak, MACROMOLECULES, 51, 5173-5181 (2018). (DOI: 10.1021/acs.macromol.8b00853) (abstract)
How Structural Defects Affect the Mechanical and Electrical Properties of Single Molecular Wires, M Koch and Z Li and C Nacci and T Kumagai and I Franco and L Grill, PHYSICAL REVIEW LETTERS, 121, 047701 (2018). (DOI: 10.1103/PhysRevLett.121.047701) (abstract)
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Elucidating the Effects of Metal Complexation on Morphological and Rheological Properties of Polymer Solutions by a Dissipative Particle Dynamics Model, KP Santo and A Vishnyakov and R Kumar and AV Neimark, MACROMOLECULES, 51, 4987-5000 (2018). (DOI: 10.1021/acs.macromol.8b00493) (abstract)
Slippage dynamics of confined water in graphene oxide capillaries, HG Kalashami and M Neek-Amal and FM Peeters, PHYSICAL REVIEW MATERIALS, 2, 074004 (2018). (DOI: 10.1103/PhysRevMaterials.2.074004) (abstract)
Gating mechanisms during actin filament elongation by formins, F Aydin and N Courtemanche and TD Pollard and GA Voth, ELIFE, 7, e37342 (2018). (DOI: 10.7554/eLife.37342) (abstract)
Transient structured fluctuations in a two-dimensional system with multiple ordered phases, Z Krebs and AB Roitman and LM Nowack and C Liepold and BH Lin and SA Rice, JOURNAL OF CHEMICAL PHYSICS, 149, 034503 (2018). (DOI: 10.1063/1.5026680) (abstract)
Resistance of water transport in carbon nanotube membranes, X Zhang and W Zhou and F Xu and MJ Wei and Y Wang, NANOSCALE, 10, 13242-13249 (2018). (DOI: 10.1039/c8nr03116a) (abstract)
A spin-1 representation for dual-funnel energy landscapes, JE Elenewski and KA Velizhanin and M Zwolak, JOURNAL OF CHEMICAL PHYSICS, 149, 035101 (2018). (DOI: 10.1063/1.5036677) (abstract)
Nonlinear ultrasonic response of voids and Cu precipitates in body- centered cubic Fe, W Setyawan and CH Henager and SY Hu, JOURNAL OF APPLIED PHYSICS, 124, 035104 (2018). (DOI: 10.1063/1.5029368) (abstract)
Effect of grain boundary misorientation on the apparent diffusivity in nanocrystalline aluminum by atomistic simulation study, R Mohammadzadeh and M Mohammadzadeh, JOURNAL OF APPLIED PHYSICS, 124, 035102 (2018). (DOI: 10.1063/1.5033860) (abstract)
On measuring the fracture energy of model metallic glasses, BH Deng and YF Shi, JOURNAL OF APPLIED PHYSICS, 124, 035101 (2018). (DOI: 10.1063/1.5037352) (abstract)
Fitting electron density as a physically sound basis for the development of interatomic potentials of complex alloys, JM Ortiz- Roldan and G Esteban-Manzanares and S Lucarini and S Calero and J Segurado and F Montero-Chacon and AR Ruiz-Salvador and S Hamad, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 18647-18656 (2018). (DOI: 10.1039/c8cp02591f) (abstract)
Nanoscale liquid crystal lubrication controlled by surface structure and film composition, PK Jana and W Chen and MJ Alava and L Laurson, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 18737-18743 (2018). (DOI: 10.1039/c8cp03353f) (abstract)
Evolution of foamed aluminum melt at high rate tension: A mechanical model based on atomistic simulations, PN Mayer and AE Mayer, JOURNAL OF APPLIED PHYSICS, 124, 035901 (2018). (DOI: 10.1063/1.5039604) (abstract)
Force distributions in frictional granular media, VS Akella and MM Bandi and HGE Hentschel and I Procaccia and S Roy, PHYSICAL REVIEW E, 98, 012905 (2018). (DOI: 10.1103/PhysRevE.98.012905) (abstract)
Coupling between plasticity and phase transition in shock- and ramp- compressed single-crystal iron, N Amadou and T de Resseguier and A Dragon and E Brambrink, PHYSICAL REVIEW B, 98, 024104 (2018). (DOI: 10.1103/PhysRevB.98.024104) (abstract)
Giant reduction and tunability of the thermal conductivity of carbon nanotubes through low-frequency resonant modes, A Giri and PE Hopkins, PHYSICAL REVIEW B, 98, 045421 (2018). (DOI: 10.1103/PhysRevB.98.045421) (abstract)
Explaining relative spectral red shifts in InGaN/GaN micropillars, WY Fu and HW Choi, OPTICA, 5, 765-773 (2018). (DOI: 10.1364/OPTICA.5.000765) (abstract)
Wettability and morphology of liquid gallium on graphene surface, JJ Wang and T Li and XY Li and H Li, ACTA PHYSICA SINICA, 67, 149601 (2018). (DOI: 10.7498/aps.67.20172717) (abstract)
Computational Study on the Effects of Mechanical Constraint on the Performance of Si Nanosheets as Anode Materials for Lithium-Ion Batteries, QF Yin and ZB Guo and YF Li and HM Yao, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 16374-16379 (2018). (DOI: 10.1021/acs.jpcc.8b03467) (abstract)
Coarse-Grained Simulation of Protein-Imprinted Hydrogels, I Zadok and S Srebnik, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 7091-7101 (2018). (DOI: 10.1021/acs.jpcb.8b03774) (abstract)
Origin, Evolution, and Movement of Microlayer in Pool Boiling, A Zou and M Gupta and SC Maroo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 3863-3869 (2018). (DOI: 10.1021/acs.jpclett.8b01646) (abstract)
Assessing the Impact of Point Defects on Molecular Diffusion in ZIF-8 Using Molecular Simulations, C Han and RJ Verploegh and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 4037-4044 (2018). (DOI: 10.1021/acs.jpclett.8b01749) (abstract)
Randomness-Induced Phonon Localization in Graphene Heat Conduction, SQ Hu and ZW Zhang and PF Jiang and J Chen and S Volz and M Nomura and BW Li, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 3959-3968 (2018). (DOI: 10.1021/acs.jpclett.8b01653) (abstract)
Wettability and Structural Evolution of Gold over a Single-Walled Carbon Nanotube: An Atomistic Investigation, S Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 16346-16355 (2018). (DOI: 10.1021/acs.jpcc.8b02885) (abstract)
Interfacial Microstructure Evolution Due to Strain Path Changes in Sliding Contacts, SJ Eder and U Cihak-Bayr and C Gachot and MR Ripoll, ACS APPLIED MATERIALS & INTERFACES, 10, 24288-24301 (2018). (DOI: 10.1021/acsami.8b06894) (abstract)
Role of disordered bipolar complexions on the sulfur embrittlement of nickel general grain boundaries, T Hu and SF Yang and NX Zhou and YY Zhang and J Luo, NATURE COMMUNICATIONS, 9, 2764 (2018). (DOI: 10.1038/s41467-018-05070-2) (abstract)
Dispersion-Solvent Control of Ionomer Aggregation in a Polymer Electrolyte Membrane Fuel Cell, JH Lee and G Doo and SH Kwon and S Choi and HT Kim and SG Lee, SCIENTIFIC REPORTS, 8, 10739 (2018). (DOI: 10.1038/s41598-018-28779-y) (abstract)
Determining influential descriptors for polymer chain conformation based on empirical force-fields and molecular dynamics simulations, RM Ma and DZ Huang and T Zhang and TF Luo, CHEMICAL PHYSICS LETTERS, 704, 49-54 (2018). (DOI: 10.1016/j.cplett.2018.05.035) (abstract)
Modification of dislocation emission sources at symmetric tilt grain boundaries in Ag by Cu solute atoms, V Borovikov and MI Mendelev, MATERIALS LETTERS, 223, 243-245 (2018). (DOI: 10.1016/j.matlet.2018.04.045) (abstract)
Structural and bonding transformation of Al-o.67CrCoCuFeNi high-entropy alloys during quenching, K Zhang and SP Pan and WQ Tang and YT Zhang and BC Wei, JOURNAL OF ALLOYS AND COMPOUNDS, 753, 636-641 (2018). (DOI: 10.1016/j.jallcom.2018.04.252) (abstract)
First principles study of the structural, electronic, and optical properties of Sn2+-doped ZnO-P2O5 glasses, KE Kweon and V Lordi, JOURNAL OF NON-CRYSTALLINE SOLIDS, 492, 108-114 (2018). (DOI: 10.1016/j.jnoncrysol.2018.04.016) (abstract)
Enhanced gas separation performance of 6FDA-DAM based mixed matrix membranes by incorporating MOF UiO-66 and its derivatives, MZ Ahmad and M Navarro and M Lhotka and B Zornoza and C Tellez and WM de Vos and NE Benes and NM Konnertz and T Visser and R Semino and G Maurin and V Fila and J Coronas, JOURNAL OF MEMBRANE SCIENCE, 558, 64-77 (2018). (DOI: 10.1016/j.memsci.2018.04.040) (abstract)
An atomistic perspective on lithiation-induced stress in silicon nanopillars, FF Fan and H Yang and Z Zeng, SCRIPTA MATERIALIA, 152, 74-78 (2018). (DOI: 10.1016/j.scriptamat.2018.04.014) (abstract)
Importance Sampling Methods and Free Energy Calculations, HC Chen and HH Fu and XG Shao and WS Cai, PROGRESS IN CHEMISTRY, 30, 921-931 (2018). (DOI: 10.7536/PC171026) (abstract)
Radiation-induced extreme elastic and inelastic interactions in concentrated solid solutions, R Sachan and MW Ullah and MF Chisholm and J Liu and PF Zhai and D Schauries and P Kluth and C Trautman and HB Bei and WJ Weber and YW Zhang, MATERIALS & DESIGN, 150, 1-8 (2018). (DOI: 10.1016/j.matdes.2018.04.011) (abstract)
Structural origin of dynamical relaxation in undercooled Cu50Zr50 metallic liquid, Y Cheng and ZT Zhang and D Sopu and CX Peng and YY Wang and KK Song and L Wang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 492, 33-40 (2018). (DOI: 10.1016/j.jnoncrysol.2018.03.056) (abstract)
Coarse-grained molecular dynamics study of membrane distillation through meso-size graphene channels, H Zhang and B Liu and HT Kieu and MS Wu and K Zhou and AWK Law, JOURNAL OF MEMBRANE SCIENCE, 558, 34-44 (2018). (DOI: 10.1016/j.memsci.2018.04.043) (abstract)
Molecular dynamics simulation of interfacial growth of SiC from Si-C solution on different growth planes, T Narumi and Y Shibuta and T Yoshikawa, JOURNAL OF CRYSTAL GROWTH, 494, 36-43 (2018). (DOI: 10.1016/j.jcrysgro.2018.05.003) (abstract)
Strength and failure mechanisms of cnt-reinforced copper nanocomposite, B Faria and C Guarda and N Silvestre and JNC Lopes and D Galhofo, COMPOSITES PART B-ENGINEERING, 145, 108-120 (2018). (DOI: 10.1016/j.compositesb.2018.02.033) (abstract)
Multi-scale computational analysis of unidirectional carbon fiber reinforced polymer composites under various loading conditions, QP Sun and ZX Meng and GW Zhou and SP Lin and HT Kang and S Keten and HD Guo and XM Su, COMPOSITE STRUCTURES, 196, 30-43 (2018). (DOI: 10.1016/j.compstruct.2018.05.025) (abstract)
Carbon-rich Clusters and Graphite-like Structure Formation during Early Detonation of 2,4,6-Trinitrotoluene (TNT) via Molecular Dynamics Simulation, YP Zhang and Z Yang and QK Li and YH He, ACTA CHIMICA SINICA, 76, 556-563 (2018). (DOI: 10.6023/A18040153) (abstract)
Self-assembly and friction of glycerol monooleate and its hydrolysis products in bulk and confined non-aqueous solvents, JL Bradley-Shaw and PJ Camp and PJ Dowding and K Lewtas, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 17648-17657 (2018). (DOI: 10.1039/c8cp01785a) (abstract)
Atomic-scale description of interfaces in rutile/sodium silicate glass- crystal composites, PCM Fossati and MJD Rushton and WE Lee, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 17624-17636 (2018). (DOI: 10.1039/c8cp00675j) (abstract)
The confined BmimBF4 ionic liquid flow through graphene oxide nanochannels: a molecular dynamics study, YL Wang and F Huo and HY He and SJ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 17773-17780 (2018). (DOI: 10.1039/c8cp02408a) (abstract)
Twin and dislocation mechanisms in tensile W single crystal with temperature change: a molecular dynamics study, YX Feng and JX Shang and SJ Qin and GH Lu and Y Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 17727-17738 (2018). (DOI: 10.1039/c8cp03241f) (abstract)
New solvent-stabilized few-layer black phosphorus for antibacterial applications, ZY Sun and YQ Zhang and H Yu and C Yan and YC Liu and S Hong and HC Tao and AW Robertson and Z Wang and AAH Padua, NANOSCALE, 10, 12543-12553 (2018). (DOI: 10.1039/c8nr03513j) (abstract)
Saltwater transport through pristine and positively charged graphene membranes, CT Nguyen and A Beskok, JOURNAL OF CHEMICAL PHYSICS, 149, 024704 (2018). (DOI: 10.1063/1.5032207) (abstract)
Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics, R Darkins and PW Ma and ST Murphy and DM Duffy, PHYSICAL REVIEW B, 98, 024304 (2018). (DOI: 10.1103/PhysRevB.98.024304) (abstract)
Material-Independent Mechanochemical Effect in the Deformation of Highly-Strain-Hardening Metals, A Udupa and K Viswanathan and M Saei and JB Mann and S Chandrasekar, PHYSICAL REVIEW APPLIED, 10, 014009 (2018). (DOI: 10.1103/PhysRevApplied.10.014009) (abstract)
Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Water on Model Sea-Spray Aerosols, SK Reddy and R Thiraux and BAW Rudd and L Lin and T Adel and T Joutsuka and FM Geiger and HC Allen and A Morita and F Paesani, CHEM, 4, 1629-1644 (2018). (DOI: 10.1016/j.chempr.2018.04.007) (abstract)
Indirect-to-Direct Band Gap Transition of Si Nanosheets: Effect of Biaxial Strain, BH Kim and M Park and G Kim and K Hermansson and P Broqvist and HJ Choi and KR Lee, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 15297-15303 (2018). (DOI: 10.1021/acs.jpcc.8b02239) (abstract)
Molecular Dynamics Simulations of Hydrocarbon Film Growth from Acetylene Monomers and Radicals: Effect of Substrate Temperature, M Zarshenas and K Moshkunov and B Czerwinski and T Leyssens and A Delcorte, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 15252-15263 (2018). (DOI: 10.1021/acs.jpcc.8b01334) (abstract)
Thermal conductivity of amorphous SiO2 thin film: A molecular dynamics study, WH Zhu and G Zheng and S Cao and H He, SCIENTIFIC REPORTS, 8, 10537 (2018). (DOI: 10.1038/s41598-018-28925-6) (abstract)
Classical density functional theory, unconstrained crystallization, and polymorphic behavior, JF Lutsko and J Lam, PHYSICAL REVIEW E, 98, 012604 (2018). (DOI: 10.1103/PhysRevE.98.012604) (abstract)
Electrically controlled water permeation through graphene oxide membranes, KG Zhou and KS Vasu and CT Cherian and M Neek-Amal and JC Zhang and H Ghorbanfekr-Kalashami and K Huang and OP Marshall and VG Kravets and J Abraham and Y Su and AN Grigorenko and A Pratt and AK Geim and FM Peeters and KS Novoselov and RR Nair, NATURE, 559, 236-+ (2018). (DOI: 10.1038/s41586-018-0292-y) (abstract)
New Nanostructure in a Metastable Ice Phase, YB Dai and XF Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 15729-15732 (2018). (DOI: 10.1021/acs.jpcc.8b03233) (abstract)
An efficient mechanism for enhancing the thermoelectricity of nanoribbons by blocking phonon transport in 2D materials, YY Liu and YJ Zhang and PZ Jia and XH Cao and XW Jiang and KQ Chen, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 275701 (2018). (DOI: 10.1088/1361-648X/aac7f5) (abstract)
Coarse-Grained Molecular Dynamics Simulations of the Breakage and Recombination Behaviors of Surfactant Micelles, F Liu and DJ Liu and WJ Zhou and F Chen and JJ Wei, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 57, 9018-9027 (2018). (DOI: 10.1021/acs.iecr.8b01490) (abstract)
Thermostatic properties of nitrate molten salts and their solar and eutectic mixtures, B D'Aguanno and M Karthik and AN Grace and A Floris, SCIENTIFIC REPORTS, 8, 10485 (2018). (DOI: 10.1038/s41598-018-28641-1) (abstract)
Flexible all-to-all data redistribution methods for grid-based particle codes, M Hofmann and G Runger, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 30, e4421 (2018). (DOI: 10.1002/cpe.4421) (abstract)
Interfacing the Core-Shell or the Drude Polarizable Force Field With Car-Parrinello Molecular Dynamics for QM/MM Simulations, SK Sahoo and NN Nair, FRONTIERS IN CHEMISTRY, 6, 275 (2018). (DOI: 10.3389/fchem.2018.00275) (abstract)
High Interfacial Barriers at Narrow Carbon Nanotube-Water Interfaces, SR Varanasi and Y Subramanian and SK Bhatia, LANGMUIR, 34, 8099-8111 (2018). (DOI: 10.1021/acs.langmuir.8b00616) (abstract)
Mechanical properties of C-S-H globules and interfaces by molecular dynamics simulation, D Fan and ST Yang, CONSTRUCTION AND BUILDING MATERIALS, 176, 573-582 (2018). (DOI: 10.1016/j.conbuildmat.2018.05.085) (abstract)
Ultrafast Water Permeation in Graphene Nanostructures Anomalously Enhances Two-Phase Heat Transfer, WL Tong and YM Hung and H Yu and MK Tan and BT Ng and BT Tan and HA Wu and AK Soh, ADVANCED MATERIALS INTERFACES, 5, 1800286 (2018). (DOI: 10.1002/admi.201800286) (abstract)
Calculations of free energy of surface interactions in crystalline polyethylene, IC Yeh and JW Andzelm, JOURNAL OF CHEMICAL PHYSICS, 149, 014701 (2018). (DOI: 10.1063/1.5031026) (abstract)
A comparison of dynamic mean field theory and grand canonical molecular dynamics for the dynamics of pore filling and capillary condensation of fluids in mesopores, A Rathi and ES Kikkinides and DM Ford and PA Monson, JOURNAL OF CHEMICAL PHYSICS, 149, 014703 (2018). (DOI: 10.1063/1.5026414) (abstract)
Formation of H-2 on graphene using Eley-Rideal and Langmuir-Hinshelwood processes, J Petucci and S Semone and C LeBlond and M Karimi and G Vidali, JOURNAL OF CHEMICAL PHYSICS, 149, 014702 (2018). (DOI: 10.1063/1.5026691) (abstract)
Tailoring the failure morphology of 2D bicrystalline graphene oxide, A Verma and A Parashar and M Packirisamy, JOURNAL OF APPLIED PHYSICS, 124, 015102 (2018). (DOI: 10.1063/1.5033542) (abstract)
Molecular dynamics simulation of the solidification process of multicrystalline silicon from homogeneous nucleation to grain coarsening, XX Sui and YJ Cheng and NG Zhou and BB Tang and L Zhou, CRYSTENGCOMM, 20, 3569-3580 (2018). (DOI: 10.1039/c8ce00767e) (abstract)
Morphological and mechanical determinants of cellular uptake of deformable nanoparticles, LP Chen and XJ Li and YH Zhang and TW Chen and SY Xiao and HJ Liang, NANOSCALE, 10, 11969-11979 (2018). (DOI: 10.1039/c8nr01521j) (abstract)
Probabilistic characterization of the Widom delta in supercritical region, TJ Yoon and MY Ha and WB Lee and YW Lee, JOURNAL OF CHEMICAL PHYSICS, 149, 014502 (2018). (DOI: 10.1063/1.5035106) (abstract)
Multiscale thermal modeling of cured cycloaliphatic epoxy/carbon fiber composites, S Chinkanjanarot and MS Radue and S Gowtham and JM Tomasi and DR Klimek-McDonald and JA King and GM Odegard, JOURNAL OF APPLIED POLYMER SCIENCE, 135, 46371 (2018). (DOI: 10.1002/app.46371) (abstract)
Size-dependence of the flow threshold in dense granular materials, DR Liu and DL Henann, SOFT MATTER, 14, 5294-5305 (2018). (DOI: 10.1039/c8sm00843d) (abstract)
Directional Motion of Water Droplet on Nanocone Surface Driven by Curvature Gradient: A Molecular Dynamics Simulation Study, A Mahmood and S Chen and CL Chen and D Weng and JD Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 14937-14944 (2018). (DOI: 10.1021/acs.jpcc.8b02642) (abstract)
Solvent Effects on Molecular Adsorption on Ag Surfaces: Polyvinylpyrrolidone Oligomers, T Balankura and X Qi and KA Fichthorn, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 14566-14573 (2018). (DOI: 10.1021/acs.jpcc.8b03156) (abstract)
Decompositions of Solvent Response Functions in Ionic Liquids: A Direct Comparison of Equilibrium and Nonequilibrium Methodologies, ZL Terranova and SA Corcelli, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 6823-6828 (2018). (DOI: 10.1021/acs.jpcb.8b04235) (abstract)
Water's Interfacial Hydrogen Bonding Structure Reveals the Effective Strength of Surface-Water Interactions, S Shin and AP Willard, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 6781-6789 (2018). (DOI: 10.1021/acs.jpcb.8b02438) (abstract)
Lipid Packing in Lipid-Wrapped Nanoparticles, D Stelter and T Keyes, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 6755-6762 (2018). (DOI: 10.1021/acs.jpcb.8b03150) (abstract)
The effect of pressure and orientation on Cu-Cu3Sn interface reliability under isothermal ageing and monotonic traction via molecular dynamics investigation, LH Liang and JC Zhang and YJ Xu and YX Zhang and W Wang and J Yang, MATERIALS & DESIGN, 149, 194-204 (2018). (DOI: 10.1016/j.matdes.2018.04.004) (abstract)
Understanding Chemical Bonding in Alloys and the Representation in Atomistic Simulations, J Liu and E Tennessen and JW Miao and Y Huang and JM Rondinelli and H Heinz, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 14996-15009 (2018). (DOI: 10.1021/acs.jpcc.8b01891) (abstract)
Effect of Defects on the Thermal Transport across the Graphene/Hexagonal Boron Nitride Interface, MY Li and B Zheng and K Duan and Y Zhang and ZG Huang and HM Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 14945-14953 (2018). (DOI: 10.1021/acs.jpcc.8b02750) (abstract)
Treatment of Flue Gas using Graphene Sponge: A Simulation Study, M Maurya and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 14654-14664 (2018). (DOI: 10.1021/acs.jpcc.8b03712) (abstract)
Hot Spot Interaction with Hydroxyl-Terminated Polybutadiene Binder in Energetic Composites, K Joshi and S Chaudhuri, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 14434-14446 (2018). (DOI: 10.1021/acs.jpcc.7b11155) (abstract)
Finite-temperature stress calculations in atomic models using moments of position, R Parthasarathy and A Misra and LZ Ouyang, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 265901 (2018). (DOI: 10.1088/1361-648X/aac52f) (abstract)
Generalized thermodynamics of motility-induced phase separation: phase equilibria, Laplace pressure, and change of ensembles, AP Solon and J Stenhammar and ME Cates and Y Kafri and J Tailleur, NEW JOURNAL OF PHYSICS, 20, 075001 (2018). (DOI: 10.1088/1367-2630/aaccdd) (abstract)
Two-dimensional scattering patterns of polymers in elongated polymer networks and composites, K Hagita, POLYMER, 147, 247-259 (2018). (DOI: 10.1016/j.polymer.2018.06.016) (abstract)
Atomistic Simulations of Geopolymer Models: The Impact of Disorder on Structure and Mechanics, F Lolli and H Manzano and JL Provis and MC Bignozzi and E Masoero, ACS APPLIED MATERIALS & INTERFACES, 10, 22809-22820 (2018). (DOI: 10.1021/acsami.8b03873) (abstract)
Rapid transport of deformation-tuned nanoparticles across biological hydrogels and cellular barriers, MR Yu and L Xu and FL Tian and Q Su and N Zheng and YW Yang and JL Wang and AH Wang and CL Zhu and SY Guo and XX Zhang and Y Gan and XF Shi and HJ Gao, NATURE COMMUNICATIONS, 9, 2607 (2018). (DOI: 10.1038/s41467-018-05061-3) (abstract)
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Indentation of Graphene-Covered Atomic Force Microscopy Probe Across a Lipid Bilayer Membrane: Effect of Tip Shape, Size, and Surface Hydrophobicity, K Lv and YF Li, LANGMUIR, 34, 7681-7689 (2018). (DOI: 10.1021/acs.langmuir.8b01262) (abstract)
Atomistic insights into the effect of polymerization on the thermophysical properties of 2-D C-60 molecular solids, AQ Alsayoud and VR Manga and K Muralidharan and J Vita and S Bringuier and K Runge and P Deymier, CARBON, 133, 267-274 (2018). (DOI: 10.1016/j.carbon.2018.01.044) (abstract)
Grain boundary driven mechanical properties of ZrB2 and ZrC-ZrB2 nanocomposite: A molecular simulation study, MR Kayser and A Adnan, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 3105-3117 (2018). (DOI: 10.1111/jace.15443) (abstract)
Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants, LM Hale and ZT Trautt and CA Becker, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 055003 (2018). (DOI: 10.1088/1361-651X/aabc05) (abstract)
Influence of Grain Boundary Complexion on Deformation Mechanism of High Temperature Bending Creep Process of Cu Bicrystal, KV Reddy and S Pal, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 71, 1721-1734 (2018). (DOI: 10.1007/s12666-018-1312-1) (abstract)
Effect of ZrO2 on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations, XN Lu and L Deng and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 491, 141-150 (2018). (DOI: 10.1016/j.jnoncrysol.2018.04.013) (abstract)
Strain analysis from nano-beam electron diffraction: Influence of specimen tilt and beam convergence, T Grieb and FF Krause and M Schowalter and D Zillmann and R Sellin and K Muller-Caspary and C Mahr and T Mehrtens and D Bimberg and A Rosenauer, ULTRAMICROSCOPY, 190, 45-57 (2018). (DOI: 10.1016/j.ultramic.2018.03.013) (abstract)
Elastic modulus and yield strength of semicrystalline polymers with bond disorder are higher than in atomic crystals, A Giuntoli and D Leporini, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 118, 40-46 (2018). (DOI: 10.1016/j.jpcs.2018.02.052) (abstract)
On the Laplace-Young equation applied to spherical fluid inclusions in solid matrices, A Jelea, JOURNAL OF NUCLEAR MATERIALS, 505, 127-133 (2018). (DOI: 10.1016/j.jnucmat.2018.03.051) (abstract)
Reactive molecular dynamics simulation of the mechanical behavior of sodium aluminosilicate geopolymer and calcium silicate hydrate composites, MR Sadat and K Muralidharan and LY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 150, 500-509 (2018). (DOI: 10.1016/j.commatsci.2018.04.041) (abstract)
Lattice inversion modified embedded atom method for FCC metals, XB Duan and BL He and MM Guo and ZT Liu and YW Wen and B Shan, COMPUTATIONAL MATERIALS SCIENCE, 150, 418-423 (2018). (DOI: 10.1016/j.commatsci.2018.04.026) (abstract)
A self-contained algorithm for determination of solid-liquid equilibria in an alloy system, L Yang and Y Sun and Z Ye and F Zhang and MI Mendelev and CZ Wang and KM Ho, COMPUTATIONAL MATERIALS SCIENCE, 150, 353-357 (2018). (DOI: 10.1016/j.commatsci.2018.04.028) (abstract)
Double twin-like crystalline reorientations in Mg single crystals: Molecular dynamics simulations, Q Zu and XZ Tang and HS Zhang and YF Guo, COMPUTATIONAL MATERIALS SCIENCE, 150, 265-272 (2018). (DOI: 10.1016/j.commatsci.2018.04.012) (abstract)
Understanding the temperature and size dependence of the contact angle of Cu/Si(111): A molecular dynamics study, XF Feng and YJ Mo and YH Zhao and SJ Jiang, COMPUTATIONAL MATERIALS SCIENCE, 150, 222-229 (2018). (DOI: 10.1016/j.commatsci.2018.04.010) (abstract)
The yielding transition in periodically sheared binary glasses at finite temperature, NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 150, 162-168 (2018). (DOI: 10.1016/j.commatsci.2018.03.062) (abstract)
Strain-induced deformation of the porous structure in binary glasses under tensile loading, NV Priezjev and MA Makeev, COMPUTATIONAL MATERIALS SCIENCE, 150, 134-143 (2018). (DOI: 10.1016/j.commatsci.2018.04.001) (abstract)
The effect of alkyl chain length on mechanical properties of fatty- acid-functionalized amidoamine-epoxy systems, A Srikanth and E Kinaci and J Vergara and G Palmese and CF Abrams, COMPUTATIONAL MATERIALS SCIENCE, 150, 70-76 (2018). (DOI: 10.1016/j.commatsci.2018.03.073) (abstract)
Reproducibility of vibrational free energy by different methods, P Korotaev and M Belov and A Yanilkin, COMPUTATIONAL MATERIALS SCIENCE, 150, 47-53 (2018). (DOI: 10.1016/j.commatsci.2018.03.057) (abstract)
Effect of twist boundary angle on deformation behavior of 1 0 0 FCC copper nanowires, SK Paul, COMPUTATIONAL MATERIALS SCIENCE, 150, 24-32 (2018). (DOI: 10.1016/j.commatsci.2018.03.059) (abstract)
Lipid tempering simulation of model biological membranes on parallel platforms, C Cardelli and A Barducci and P Procacci, BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1860, 1480-1488 (2018). (DOI: 10.1016/j.bbamem.2018.04.013) (abstract)
Computer simulation of sputtering induced by swift heavy ions, P Kucharczyk and A Fungerlings and B Weidtmann and A Wucher, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 426, 5-12 (2018). (DOI: 10.1016/j.nimb.2018.04.002) (abstract)
Composition-structure-properties relationship of lithium-calcium borosilicate glasses studied by molecular dynamics simulation, YT Shih and JH Jean, CERAMICS INTERNATIONAL, 44, 11554-11561 (2018). (DOI: 10.1016/j.ceramint.2018.03.216) (abstract)
HPC simulations of shock front evolution for a study of the shock precursor decay in a submicron thick nanocrystalline aluminum, R Valisetty and A Rajendran and G Agarwal and A Dongare and J Ianni and R Namburu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 055008 (2018). (DOI: 10.1088/1361-651X/aac1c3) (abstract)
The effect of crystallographic misorientation and interfacial separation on jump-to-contact behavior and defect generation in aluminum, M Khajehvand and P Sepehrband, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 055007 (2018). (DOI: 10.1088/1361-651X/aac427) (abstract)
EXAFS and molecular dynamics simulation studies of Cu-Zr metallic glass: Short-to-medium range order and glass forming ability, BF Lu and LT Kong and KJ Laws and WQ Xu and Z Jiang and YY Huang and M Ferry and JF Li and YH Zhou, MATERIALS CHARACTERIZATION, 141, 41-48 (2018). (DOI: 10.1016/j.matchar.2018.04.036) (abstract)
Scaling Behavior of Nafion with Different Model Parameterizations in Dissipative Particle Dynamics Simulations, HJ Liu and S Cavaliere and DJ Jones and J Roziere and SJ Paddison, MACROMOLECULAR THEORY AND SIMULATIONS, 27, 1800003 (2018). (DOI: 10.1002/mats.201800003) (abstract)
Two-frequency operation of a Paul trap to optimise confinement of two species of ions, CJ Foot and D Trypogeorgos and E Bentine and A Gardner and M Keller, INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 430, 117-125 (2018). (DOI: 10.1016/j.ijms.2018.05.007) (abstract)
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics, H Wang and LF Zhang and JQ Han and WN E, COMPUTER PHYSICS COMMUNICATIONS, 228, 178-184 (2018). (DOI: 10.1016/j.cpc.2018.03.016) (abstract)
Correcting for solvent replacement effects in quartz crystal microbalance measurements, A Jaishankar and A Jusufi and JL Vreeland and SP Deighton and AM Schilowitz, SENSORS AND ACTUATORS A-PHYSICAL, 277, 60-64 (2018). (DOI: 10.1016/j.sna.2018.04.030) (abstract)
Atomistic simulation study of influence of Al2O3-Al interface on dislocation interaction and prismatic loop formation during nano- indentation on Al2O3-coated aluminum, S Mishra and M Meraj and S Pal, JOURNAL OF MOLECULAR MODELING, 24, 167 (2018). (DOI: 10.1007/s00894-018-3706-8) (abstract)
Transversely isotropic thermal properties of carbon nanotubes containing vacancies, R Kothari and SI Kundalwal and SK Sahu, ACTA MECHANICA, 229, 2787-2800 (2018). (DOI: 10.1007/s00707-018-2145-z) (abstract)
Micromechanical models for the stiffness and strength of UHMWPE macrofibrils, H Dong and ZL Wang and TC O'Connor and A Azoug and MO Robbins and TD Nguyen, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 116, 70-98 (2018). (DOI: 10.1016/j.jmps.2018.03.015) (abstract)
Comparing Modeling Predictions of Aluminum Edge Dislocations: Semidiscrete Variational Peierls-Nabarro Versus Atomistics, LM Hale, JOM, 70, 1100-1105 (2018). (DOI: 10.1007/s11837-018-2836-x) (abstract)
Pressure Dependence of the Peierls Stress in Aluminum, K Dang and D Spearot, JOM, 70, 1094-1099 (2018). (DOI: 10.1007/s11837-018-2819-y) (abstract)
Heterogeneous nucleation of an n-alkane on graphene-like materials, AJ Bourque and GC Rutledge, EUROPEAN POLYMER JOURNAL, 104, 64-71 (2018). (DOI: 10.1016/j.eurpolymj.2018.04.026) (abstract)
Multiscale Optimization of Nanocomposites with Probabilistic Feature Descriptors, P Acar and V Sundararaghavan and N Fasanella, AIAA JOURNAL, 56, 2936-2941 (2018). (DOI: 10.2514/1.J056791) (abstract)
Atomistic Simulations on the Tensile Deformation Behaviors of Three- Dimensional Graphene, Y Liu and JJ Liu and SF Yue and JQ Zhao and B Ouyang and YH Jing, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 255, 1700680 (2018). (DOI: 10.1002/pssb.201700680) (abstract)
Carbon Ordering in Martensite Lattice Under External Stress: Thermodynamic Theory and Molecular Dynamics Simulation, P Chirkov and A Mirzoev and D Mirzaev, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 255, 1700665 (2018). (DOI: 10.1002/pssb.201700665) (abstract)
Radial deformation of single-walled carbon nanotubes adhered to solid substrates and variations of energy: Atomistic simulations and continuum analysis, XB Yuan and YS Wang, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 144, 145-159 (2018). (DOI: 10.1016/j.ijsolstr.2018.04.021) (abstract)
Design of crystalline-amorphous nanolaminates using deformation mechanism maps, B Cheng and JR Trelewicz, ACTA MATERIALIA, 153, 314-326 (2018). (DOI: 10.1016/j.actamat.2018.05.006) (abstract)
Nanochannel structures in W enhance radiation tolerance, WJ Qin and F Ren and RP Doerner and G Wei and YW Lv and S Chang and M Tang and HQ Deng and CZ Jiang and YQ Wang, ACTA MATERIALIA, 153, 147-155 (2018). (DOI: 10.1016/j.actamat.2018.04.048) (abstract)
A Coupled System for Investigating the Physics of Wave-Ice Interactions, MD Orzech and FY Shi and J Veeramony and S Bateman and J Calantoni and JT Kirby, JOURNAL OF ATMOSPHERIC AND OCEANIC TECHNOLOGY, 35, 1471-1485 (2018). (DOI: 10.1175/JTECH-D-17-0189.1) (abstract)
Damage Accumulation in Silica Glass Nanofibers, S Bonfanti and EE Ferrero and AL Sellerio and R Guerra and S Zapperi, NANO LETTERS, 18, 4100-4106 (2018). (DOI: 10.1021/acs.nanolett.8b00469) (abstract)
COARSE-GRAINING MODELS FOR MOLECULAR DYNAMICS SIMULATIONS OF FCC METALS, P Delafrouz and HN Pishkenari, JOURNAL OF THEORETICAL AND APPLIED MECHANICS, 56, 601-614 (2018). (DOI: 10.15632/jtam- pl.56.3.601) (abstract)
Thermodynamics of Ionic Liquid Cosolvent Mixtures Using Molecular Dynamics Simulation: 1-Ethyl-3-methylimidazolium Acetate, SRP Bandlamudi and KM Benjamin, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 63, 2567-2577 (2018). (DOI: 10.1021/acs.jced.7b01041) (abstract)
Assembly of Amphiphilic Block Copolymers and Nanoparticles in Solution: Coarse-Grained Molecular Simulation Study, DJ Beltran-Villegas and A Jayaraman, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 63, 2351-2367 (2018). (DOI: 10.1021/acs.jced.7b00925) (abstract)
Atomistic simulations of superplasticity and amorphization of nanocrystalline anatase TiO2, X Zhang and HJ Gao and XY Li, EXTREME MECHANICS LETTERS, 22, 131-137 (2018). (DOI: 10.1016/j.eml.2018.05.009) (abstract)
Extended Hencky solution for the blister test of nanomembrane, Y Ma and GR Wang and YL Chen and D Long and YC Guan and LQ Liu and Z Zhang, EXTREME MECHANICS LETTERS, 22, 69-78 (2018). (DOI: 10.1016/j.eml.2018.05.006) (abstract)
Molecular dynamics study of Hugoniot relation in shocked nickel single crystal, J Choi and S Yoo and S Song and JS Park and K Kang, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 32, 3273-3281 (2018). (DOI: 10.1007/s12206-018-0629-3) (abstract)
Predicting NRTL binary interaction parameters from molecular simulations, A Ravichandran and R Khare and CC Chen, AICHE JOURNAL, 64, 2758-2769 (2018). (DOI: 10.1002/aic.16117) (abstract)
Molecular dynamics investigation of energy transfer during gas-surface collisions, N Andric and P Jenny, PHYSICS OF FLUIDS, 30, 077104 (2018). (DOI: 10.1063/1.5037783) (abstract)
Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations, M Dontgen and F Schmalz and WA Kopp and LC Kroger and K Leonhard, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 58, 1343-1355 (2018). (DOI: 10.1021/acs.jcim.8b00078) (abstract)
Temperature dependence bending rigidity of 2D membranes: Graphene as an example, LJ Yi, AIP ADVANCES, 8, 075104 (2018). (DOI: 10.1063/1.5038625) (abstract)
Effective Mechanical Properties and Thickness Determination of Boron Nitride Nanosheets Using Molecular Dynamics Simulation, V Vijayaraghavan and LC Zhang, NANOMATERIALS, 8, 546 (2018). (DOI: 10.3390/nano8070546) (abstract)
Unraveling the surface chemistry processes in lithiated and boronized plasma material interfaces under extreme conditions, PS Krstic and JP Allain and FJ Dominguez-Gutierrez and F Bedoya, MATTER AND RADIATION AT EXTREMES, 3, 165-187 (2018). (DOI: 10.1016/j.mre.2018.03.003) (abstract)
Graphene and Graphite Supports for Silicene Stabilization: A Computation Study, AE Galashev and OR Rakhmanova and KA Ivanichkina, JOURNAL OF STRUCTURAL CHEMISTRY, 59, 877-883 (2018). (DOI: 10.1134/S0022476618040194) (abstract)
Influence of modified clay on the structure and performance of polysulfone composite membrane, SB Teli and A Benamor and MS Nasser and M Ba-Abbad and AW Mohammad, DESALINATION AND WATER TREATMENT, 120, 51-64 (2018). (DOI: 10.5004/dwt.2018.22412) (abstract)
Nanoscale wear mechanisms of few-layer graphene sheets induced by interfacial adhesion, LF Wang and FL Duan, TRIBOLOGY INTERNATIONAL, 123, 266-272 (2018). (DOI: 10.1016/j.triboint.2018.02.045) (abstract)
Low-Background Method of Isotope Markers for Measuring the Efficiency of Intercalation of Graphite by Potassium Atoms, ZA Ahmatov and AM Gangapshev and VS Romanenko and AK Khokonov and VV Kuzminov, PHYSICS OF PARTICLES AND NUCLEI, 49, 787-792 (2018). (DOI: 10.1134/S1063779618040032) (abstract)
Effect of CNT structural defects on the mechanical properties of CNT/ Epoxy nanocomposite, SM Rahimian-Koloor and SM Hashemianzadeh and MM Shokrieh, PHYSICA B-CONDENSED MATTER, 540, 16-25 (2018). (DOI: 10.1016/j.physb.2018.04.012) (abstract)
Exfoliation of a non-van der Waals material from iron ore hematite, AP Balan and S Radhakrishnan and CF Woellner and SK Sinha and LZ Deng and C de los Reyes and BM Rao and M Paulose and R Neupane and A Apte and V Kochat and R Vajtai and AR Harutyunyan and CW Chu and G Costin and DS Galvao and AA Marti and PA van Aken and OK Varghese and CS Tiwary and AMMR Iyer and PM Ajayan, NATURE NANOTECHNOLOGY, 13, 602-+ (2018). (DOI: 10.1038/s41565-018-0134-y) (abstract)
Substrate-Induced Liquid Layering: A New Insight into the Heterogeneous Nucleation of Liquid Metals, SD Ma and R Yan and T Jing and HB Dong, METALS, 8, 521 (2018). (DOI: 10.3390/met8070521) (abstract)
A consistent methodology for optimal shape design of graphene sheets to maximize their fundamental frequencies considering topological defects, JX Shi and K Ohmura and M Shimoda and XW Lei, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 116, 117-134 (2018). (DOI: 10.1016/j.jmps.2018.03.027) (abstract)
Computing the linear viscoelastic properties of soft gels using an optimally windowed chirp protocol, M Bouzid and B Keshavarz and M Geri and T Divoux and E Del Gado and GH McKinley, JOURNAL OF RHEOLOGY, 62, 1037-1050 (2018). (DOI: 10.1122/1.5018715) (abstract)
Molecular simulations of asphalt rheology: Application of time- temperature superposition principle, F Khabaz and R Khare, JOURNAL OF RHEOLOGY, 62, 941-954 (2018). (DOI: 10.1122/1.4996919) (abstract)
Radiation response of nanotwinned Cu under multiple-collision cascades, LP Wu and WS Yu and SL Hu and SP Shen, JOURNAL OF NUCLEAR MATERIALS, 505, 183-192 (2018). (DOI: 10.1016/j.jnucmat.2018.04.020) (abstract)
Effect of temperature on elastic properties of CNT-polyethylene nanocomposite and its interface using MD simulations, A Singh and D Kumar, JOURNAL OF MOLECULAR MODELING, 24, 178 (2018). (DOI: 10.1007/s00894-018-3716-6) (abstract)
Experimental and computational investigation of reduced graphene oxide nanoplatelets stabilized in poly(styrene sulfonate) sodium salt, CM Miyazaki and MAE Maria and DD Borges and CF Woellner and G Brunetto and AF Fonseca and CJL Constantino and MA Pereira-da-Silva and A de Siervo and DS Galvao and A Riul, JOURNAL OF MATERIALS SCIENCE, 53, 10049-10058 (2018). (DOI: 10.1007/s10853-018-2325-1) (abstract)
Accelerating molecular dynamics codes by performance and accuracy modeling, D Fabregat-Traver and AE Ismail and P Bientinesi, JOURNAL OF COMPUTATIONAL SCIENCE, 27, 77-90 (2018). (DOI: 10.1016/j.jocs.2018.05.004) (abstract)
Mesoscopic structure and swelling properties of crosslinked polyethylene glycol in water, G Kacar and PTM Albers and ACC Esteves and G de With, JOURNAL OF COATINGS TECHNOLOGY AND RESEARCH, 15, 691-701 (2018). (DOI: 10.1007/s11998-018-0065-4) (abstract)
Spatially Resolved Thermodynamic Integration: An Efficient Method To Compute Chemical Potentials of Dense Fluids, M Heidari and K Kremer and R Cortes-Huerto and R Potestio, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 3409-3417 (2018). (DOI: 10.1021/acs.jctc.8b00002) (abstract)
ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines, HC Chen and HH Fu and XG Shao and C Chipot and WS Cai, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 58, 1315-1318 (2018). (DOI: 10.1021/acs.jcim.8b00115) (abstract)
Precipitation hardening effects on extension twinning in magnesium alloys, HD Fan and YX Zhu and JA El-Awady and D Raabe, INTERNATIONAL JOURNAL OF PLASTICITY, 106, 186-202 (2018). (DOI: 10.1016/j.ijplas.2018.03.008) (abstract)
A comparative analysis of the effective and local slip lengths for liquid flows over a trapped nanobubble, HB Hu and DZ Wang and F Ren and LY Bao and NV Priezjev and J Wen, INTERNATIONAL JOURNAL OF MULTIPHASE FLOW, 104, 166-173 (2018). (DOI: 10.1016/j.ijmultiphaseflow.2018.03.001) (abstract)
Effect of rubber content on the unstable behaviour of sand-rubber mixtures under static loading: a micro-mechanical study, JCL Perez and CY Kwok and K Senetakis, GEOTECHNIQUE, 68, 561-574 (2018). (DOI: 10.1680/jgeot.16.P.149) (abstract)
Hydrogenation and defect formation control the strength and ductility of MoS2 nanosheets: Reactive molecular dynamics simulation, M Hasanian and B Mortazavi and A Ostadhossein and T Rabczuk and ACT van Duin, EXTREME MECHANICS LETTERS, 22, 157-164 (2018). (DOI: 10.1016/j.eml.2018.05.008) (abstract)
Effect of Substrate Surface on Deposition of AlGaN: A Molecular Dynamics Simulation, LB Zhang and H Yan and G Zhu and S Liu and ZY Gan and ZL Zhang, CRYSTALS, 8, 279 (2018). (DOI: 10.3390/cryst8070279) (abstract)
LiquidLib: A comprehensive toolbox for analyzing classical and ab initio molecular dynamics simulations of liquids and liquid-like matter with applications to neutron scattering experiments, NP Walter and A Jaiswal and ZK Cai and Y Zhang, COMPUTER PHYSICS COMMUNICATIONS, 228, 209-218 (2018). (DOI: 10.1016/j.cpc.2018.03.005) (abstract)
Development of Fe-C interatomic potential for carbon impurities in alpha-iron, TQ Nguyen and K Sato and Y Shibutani, COMPUTATIONAL MATERIALS SCIENCE, 150, 510-516 (2018). (DOI: 10.1016/j.commatsci.2018.04.047) (abstract)
Deformation mechanisms and ductility enhancement in core-shell Cu@Ni nanoporous metals, LJ He and N Abdolrahim, COMPUTATIONAL MATERIALS SCIENCE, 150, 397-404 (2018). (DOI: 10.1016/j.commatsci.2018.04.035) (abstract)
"M-shape" nanoscale friction anisotropy of phosphorene, HJ Gong and PZ Zhu and LN Si and XQ Zhang and GX Xie, COMPUTATIONAL MATERIALS SCIENCE, 150, 364-368 (2018). (DOI: 10.1016/j.commatsci.2018.04.013) (abstract)
Atomic-scale structural evolution in selective laser melting of Cu50Zr50 metallic glass, Y Zhang and HS Liu and JY Mo and MZ Wang and Z Chen and YZ He and WM Yang and CG Tang, COMPUTATIONAL MATERIALS SCIENCE, 150, 62-69 (2018). (DOI: 10.1016/j.commatsci.2018.03.072) (abstract)
Absorption and temperature effects on the tensile strength of a black phosphorus ribbon in argon environment, L Wang and K Cai, COMPUTATIONAL MATERIALS SCIENCE, 150, 15-23 (2018). (DOI: 10.1016/j.commatsci.2018.03.068) (abstract)
Embedded atom method potentials for Ce-Ni binary alloy, YW Lei and XR Sun and RL Zhou and B Zhang, COMPUTATIONAL MATERIALS SCIENCE, 150, 1-8 (2018). (DOI: 10.1016/j.commatsci.2018.03.060) (abstract)
Irradiation damage in nuclear graphite at the atomic scale, A Chartier and L Van Brutzel and J Pageot, CARBON, 133, 224-231 (2018). (DOI: 10.1016/j.carbon.2018.03.024) (abstract)
Graphitization resistance determines super hardness of lonsdaleite, nanotwinned and nanopolycrystalline diamond, XL Ma and LP Shi and XD He and L Li and GJ Cao and CY Hou and JC Li and L Chang and L Yang and YS Zhong, CARBON, 133, 69-76 (2018). (DOI: 10.1016/j.carbon.2018.03.012) (abstract)
Indexing of grazing-incidence X-ray diffraction patterns: the case of fibre-textured thin films, J Simbrunner and C Simbrunner and B Schrode and C Rothel and N Bedoya-Martinez and I Salzmann and R Resel, ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 74, 373-387 (2018). (DOI: 10.1107/S2053273318006629) (abstract)
Structure, Dynamics, and Mechanical Properties of Cross-Linked Calcium Aluminosilicate Hydrate: A Molecular Dynamics Study, J Yang and DS Hou and QJ Ding, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 6, 9403-9417 (2018). (DOI: 10.1021/acssuschemeng.8b01749) (abstract)
Cellulose Nanofiber-Graphene Oxide Biohybrids: Disclosing the Self- Assembly and Copper-Ion Adsorption Using Advanced Microscopy and ReaxFF Simulations, CT Zhu and S Monti and AP Mathew, ACS NANO, 12, 7028-7038 (2018). (DOI: 10.1021/acsnano.8b02734) (abstract)
Embedded atom method potential for studying mechanical properties of binary Cu-Au alloys, A Gola and L Pastewka, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 055006 (2018). (DOI: 10.1088/1361-651X/aabce4) (abstract)
Molecular Dynamics Simulation to Reveal Effects of Binder Content on Pt/C Catalyst Coverage in a High-Temperature Polymer Electrolyte Membrane Fuel Cell, SH Kwon and SY Lee and HJ Kim and HT Kim and SG Lee, ACS APPLIED NANO MATERIALS, 1, 3251-3258 (2018). (DOI: 10.1021/acsanm.8b00484) (abstract)
A hierarchical nano to macro multiscale analysis of monotonic behavior of concrete columns made of CNT-reinforced cement composite, M Eftekhari and S Mohammadi and M Khanmohammadi, CONSTRUCTION AND BUILDING MATERIALS, 175, 134-143 (2018). (DOI: 10.1016/j.conbuildmat.2018.04.168) (abstract)
First-principles calculations of threading screw dislocations in AlN and InN, L Pizzagalli and I Belabbas and J Kioseoglou and J Chen, PHYSICAL REVIEW MATERIALS, 2, 064607 (2018). (DOI: 10.1103/PhysRevMaterials.2.064607) (abstract)
Femtosecond X-Ray Diffraction Studies of the Reversal of the Microstructural Effects of Plastic Deformation during Shock Release of Tantalum, M Sliwa and D McGonegle and C Wehrenberg and CA Bolme and PG Heighway and A Higginbotham and A Lazicki and HJ Lee and B Nagler and HS Park and RE Rudd and MJ Suggit and D Swift and F Tavella and L Zepeda- Ruiz and BA Remington and JS Wark, PHYSICAL REVIEW LETTERS, 120, 265502 (2018). (DOI: 10.1103/PhysRevLett.120.265502) (abstract)
Extending the accuracy of the SNAP interatomic potential form, MA Wood and AP Thompson, JOURNAL OF CHEMICAL PHYSICS, 148, 241721 (2018). (DOI: 10.1063/1.5017641) (abstract)
Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials, G Imbalzano and A Anelli and D Giofre and S Klees and J Behler and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 148, 241730 (2018). (DOI: 10.1063/1.5024611) (abstract)
Time-Dependent Compaction as a Mechanism for Regular Stick-Slips, MPA van den Ende and AR Niemeijer, GEOPHYSICAL RESEARCH LETTERS, 45, 5959-5967 (2018). (DOI: 10.1029/2018GL078103) (abstract)
Understanding receptor-mediated endocytosis of elastic nanoparticles through coarse grained molecular dynamic simulation, ZQ Shen and HL Ye and Y Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 16372-16385 (2018). (DOI: 10.1039/c7cp08644j) (abstract)
Yield of reversible colloidal gels during flow start-up: release from kinetic arrest, LC Johnson and BJ Landrum and RN Zia, SOFT MATTER, 14, 5048-5068 (2018). (DOI: 10.1039/c8sm00109j) (abstract)
Mechanical characteristics and deformation mechanism of boron nitride nanotube reinforced metal matrix nanocomposite based on molecular dynamics simulations, R Rezaei and M Shariati and H Tavakoli-Anbaran, JOURNAL OF MATERIALS RESEARCH, 33, 1733-1741 (2018). (DOI: 10.1557/jmr.2018.93) (abstract)
Effect of amorphization-mediated plasticity on the hydrogen-void interaction in ideal lattices under hydrostatic tension, K Zhao and JY He and IG Ringdalen and ZL Zhang, JOURNAL OF APPLIED PHYSICS, 123, 245101 (2018). (DOI: 10.1063/1.5029953) (abstract)
Reduced thermal conductivity of Si/Ge random layer nanowires: A comparative study against superlattice counterparts, N Samaraweera and JM Larkin and KL Chan and K Mithraratne, JOURNAL OF APPLIED PHYSICS, 123, 244303 (2018). (DOI: 10.1063/1.5030711) (abstract)
Interfacial strength cross-over across silica- and graphite- cis-1,4-polyisoprene interfaces, J Jose and N Swaminathan, JOURNAL OF APPLIED PHYSICS, 123, 245306 (2018). (DOI: 10.1063/1.5020776) (abstract)
Structural and electronic properties of a-edge dislocations along < 1-100 > in GaN, S Giaremis and P Komninou and I Belabbas and J Chen and J Kioseoglou, JOURNAL OF APPLIED PHYSICS, 123, 244301 (2018). (DOI: 10.1063/1.5034198) (abstract)
Integration of external electric fields in molecular dynamics simulation models for resistive switching devices, T Gergs and S Dirkmann and T Mussenbrock, JOURNAL OF APPLIED PHYSICS, 123, 245301 (2018). (DOI: 10.1063/1.5029877) (abstract)
Unusual Dynamics of Alanine Residues in Polyalanine Regions with Staggered Packing Structure of Samia cynthia ricini Silk Fiber in Dry and Hydrated States Studied by C-13 Solid-State NMR and Molecular Dynamics Simulation, A Naito and Y Tasei and A Nishimura and T Asakura, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 6511-6520 (2018). (DOI: 10.1021/acs.jpcb.8b03509) (abstract)
Investigation of the Relationship between Solvation Structure and Battery Performance in Highly Concentrated Aqueous Nitroxy Radical Catholyte, RD Yang and Y Zhang and K Takechi and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 13815-13826 (2018). (DOI: 10.1021/acs.jpcc.8b00915) (abstract)
Growth of Ni nanoclusters on irradiated graphene: a molecular dynamics study, FJ Valencia and EE Hernandez-Vazquez and EM Bringa and JL Moran- Lopez and J Rogan and RI Gonzalez and F Munoz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 16347-16353 (2018). (DOI: 10.1039/c7cp08642c) (abstract)
Impact of Molecular Structure on Properties of n-Hexadecane and Alkylbenzene Binary Mixtures, BH Morrow and S Maskey and MZ Gustafson and DJL Prak and JA Harrison, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 6595-6603 (2018). (DOI: 10.1021/acs.jpcb.8b03752) (abstract)
Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(10(1)over-bar0) interface from a high-dimensional neural network potential, V Quaranta and M Hellstrom and J Behler and J Kullgren and PD Mitev and K Hermansson, JOURNAL OF CHEMICAL PHYSICS, 148, 241720 (2018). (DOI: 10.1063/1.5012980) (abstract)
Density anomaly of water at negative pressures from first principles, A Singraber and T Morawietz and J Behler and C Dellago, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 254005 (2018). (DOI: 10.1088/1361-648X/aac4f4) (abstract)
Binary Cellulose Nanocrystal Blends for Bioinspired Damage Tolerant Photonic Films, B Natarajan and A Krishnamurthy and X Qin and CD Emiroglu and A Forster and EJ Foster and C Weder and DM Fox and S Keten and J Obrzut and JW Gilman, ADVANCED FUNCTIONAL MATERIALS, 28, 1800032 (2018). (DOI: 10.1002/adfm.201800032) (abstract)
Electrostatically Tuned Microdomain Morphology and Phase-Dependent Ion Transport Anisotropy in Single-Ion Conducting Block Copolyelectrolytes, CX Zhai and HH Zhou and T Gao and LL Zhao and SC Lin, MACROMOLECULES, 51, 4471-4483 (2018). (DOI: 10.1021/acs.macromol.8b00451) (abstract)
Molecular dynamics studies of ion beam implantation and patterning of silicon: Effect of noble gas cluster formation, MA Lively and SX Bennett and JP Allain, PHYSICAL REVIEW B, 97, 235443 (2018). (DOI: 10.1103/PhysRevB.97.235443) (abstract)
Electric-Field-Driven Trapping of Polyelectrolytes in Needle-like Backfolded States, A Suma and M Di Stefano and C Micheletti, MACROMOLECULES, 51, 4462-4470 (2018). (DOI: 10.1021/acs.macromol.8b00019) (abstract)
Squeezing and stick-slip friction behaviors of lubricants in boundary lubrication, RG Xu and YS Leng, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 6560-6565 (2018). (DOI: 10.1073/pnas.1805569115) (abstract)
Nonmonotonic Glass Transition Temperature of Polymer Films Supported on Polymer Brushes, H Lee and V Sethuraman and Y Kim and W Lee and DY Ryu and V Ganesan, MACROMOLECULES, 51, 4451-4461 (2018). (DOI: 10.1021/acs.macromol.8b00290) (abstract)
Compressive response and buckling of graphene nanoribbons, AP Sgouros and G Kalosakas and K Papagelis and C Galiotis, SCIENTIFIC REPORTS, 8, 9593 (2018). (DOI: 10.1038/s41598-018-27808-0) (abstract)
Framework vs. side-chain amphidynamic behaviour in oligo-(ethylene oxide) functionalised covalent-organic frameworks, DA Vazquez-Molina and GM Pope and AA Ezazi and JL Mendoza-Cortes and JK Harper and FJ Uribe-Romo, CHEMICAL COMMUNICATIONS, 54, 6947-6950 (2018). (DOI: 10.1039/c8cc04292f) (abstract)
Tracking Ionic Rearrangements and Interpreting Dynamic Volumetric Changes in Two-Dimensional Metal Carbide Supercapacitors: A Molecular Dynamics Simulation Study, K Xu and ZF Lin and C Merlet and PL Taberna and L Miao and JJ Jiang and P Simon, CHEMSUSCHEM, 11, 1892-1899 (2018). (DOI: 10.1002/cssc.201702068) (abstract)
Direct atomic fabrication and dopant positioning in Si using electron beams with active real-time image-based feedback, S Jesse and BM Hudak and E Zarkadoula and JM Song and A Maksov and M Fuentes-Cabrera and P Ganesh and I Kravchenko and PC Snijders and AR Lupini and AY Borisevich and SV Kalinin, NANOTECHNOLOGY, 29, 255303 (2018). (DOI: 10.1088/1361-6528/aabb79) (abstract)
Benchmark of ReaxFF force field for subcritical and supercritical water, H Manzano and WW Zhang and M Raju and JS Dolado and I Lopez- Arbeloa and ACT van Duin, JOURNAL OF CHEMICAL PHYSICS, 148, 234503 (2018). (DOI: 10.1063/1.5031489) (abstract)
Origins of Moire Patterns in CVD-grown MoS2 Bilayer Structures at the Atomic Scales, J Wang and R Namburu and M Dubey and AM Dongare, SCIENTIFIC REPORTS, 8, 9439 (2018). (DOI: 10.1038/s41598-018-27582-z) (abstract)
Evolutionary strategy for inverse charge measurements of dielectric particles, XK Jiang and JY Li and V Lee and HM Jaeger and OG Heinonen and JJ de Pablo, JOURNAL OF CHEMICAL PHYSICS, 148, 234302 (2018). (DOI: 10.1063/1.5027435) (abstract)
Communication: Computing the Tolman length for solid-liquid interfaces, BQ Cheng and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 148, 231102 (2018). (DOI: 10.1063/1.5038396) (abstract)
Titanium-hydrogen interaction at high pressure, AB Mazitov and AR Oganov and AV Yanilkin, JOURNAL OF APPLIED PHYSICS, 123, 235901 (2018). (DOI: 10.1063/1.5038933) (abstract)
High Thermal Conductivity of Bulk Epoxy Resin by Bottom-Up Parallel- Linking and Strain: A Molecular Dynamics Study, SH Li and XX Yu and H Bao and N Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 13140-13147 (2018). (DOI: 10.1021/acs.jpcc.8b02001) (abstract)
First-Principles-Derived Force Fields for CH4 Adsorption and Diffusion in Siliceous Zeolites, HJ Fang and R Awati and SE Boulfelfel and PI Ravikovitch and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 12880-12891 (2018). (DOI: 10.1021/acs.jpcc.8b03267) (abstract)
Understanding Combustion of H-2/O-2 Gases inside Nanobubbles Generated by Water Electrolysis Using Reactive Molecular Dynamic Simulations, S Jain and L Qiao, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 5261-5269 (2018). (DOI: 10.1021/acs.jpca.8b01798) (abstract)
Boron-graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage, B Mortazavi and M Shahrokhi and XY Zhuang and T Rabczuk, JOURNAL OF MATERIALS CHEMISTRY A, 6, 11022-11036 (2018). (DOI: 10.1039/c8ta02627k) (abstract)
Surface premelting/recrystallization governing the collapse of open- cell nanoporous Cu via thermal annealing, L Wang and XM Zhang and L Deng and JF Tang and SF Xiao and HQ Deng and WY Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 16184-16192 (2018). (DOI: 10.1039/c8cp02287a) (abstract)
Effective interaction potentials for model amphiphilic surfactants adsorbed at fluid-fluid interfaces, A Moghimikheirabadi and LM Sagis and P Ilg, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 16238-16246 (2018). (DOI: 10.1039/c8cp01632a) (abstract)
Water desalination using graphene nanopores: influence of the water models used in simulations, KV Prasad and SK Kannam and R Hartkamp and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 16005-16011 (2018). (DOI: 10.1039/c8cp00919h) (abstract)
Supramolecular multicompartment gels formed by ABC graft copolymers: high toughness and recovery properties, PX Xu and JP Lin and LS Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 15995-16004 (2018). (DOI: 10.1039/c8cp02062k) (abstract)
Ballistic molecular transport through two-dimensional channels, A Keerthi and AK Geim and A Janardanan and AP Rooney and A Esfandiar and S Hu and SA Dar and IV Grigorieva and SJ Haigh and FC Wang and B Radha, NATURE, 558, 420-+ (2018). (DOI: 10.1038/s41586-018-0203-2) (abstract)
New insights into the sol-gel condensation of silica by reactive molecular dynamics simulations, T Du and H Li and G Sant and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 148, 234504 (2018). (DOI: 10.1063/1.5027583) (abstract)
Theoretical approach to embed nanocrystallites into a bulk crystalline matrix and the embedding influence on the electronic band structure and optical properties of the resulting heterostructures, SA Balagan and VU Nazarov and DL Goroshko and NG Galkin, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 245301 (2018). (DOI: 10.1088/1361-648X/aac23c) (abstract)
Computational Investigations of the Interaction between the Cell Membrane and Nanoparticles Coated with a Pulmonary Surfactant, X Bai and M Xu and SJ Liu and GQ Hu, ACS APPLIED MATERIALS & INTERFACES, 10, 20368-20376 (2018). (DOI: 10.1021/acsami.8b06764) (abstract)
Structure, Dynamics, and Adsorption of Charged Guest within the Nanocavity of Polymer-Functionalized Neutral Macrocyclic Host, P Sahu and SM Ali and KT Shenoy and S Mohan, ACS APPLIED MATERIALS & INTERFACES, 10, 20968-20982 (2018). (DOI: 10.1021/acsami.8b03874) (abstract)
Morphological diagram of amphiphilic H-graft-P macromolecules: Theory and computer experiment, DE Larin and AA Glagoleva and EN Govorun and VV Vasilevskaya, POLYMER, 146, 230-241 (2018). (DOI: 10.1016/j.polymer.2018.04.077) (abstract)
Solid-Liquid Electrolyte as a Nanoion Modulator for Dendrite-Free Lithium Anodes, KH Wen and YL Wang and SM Chen and X Wang and SJ Zhang and LA Archer, ACS APPLIED MATERIALS & INTERFACES, 10, 20412-20421 (2018). (DOI: 10.1021/acsami.8b03391) (abstract)
Dynamic features of water molecules in superconcentrated aqueous electrolytes, S Han, SCIENTIFIC REPORTS, 8, 9347 (2018). (DOI: 10.1038/s41598-018-27706-5) (abstract)
Stratification in Drying Films Containing Bidisperse Mixtures of Nanoparticles, YF Tang and GS Grest and SF Cheng, LANGMUIR, 34, 7161-7170 (2018). (DOI: 10.1021/acs.langmuir.8b01334) (abstract)
Configuration correlation governs slow dynamics of supercooled metallic liquids, YC Hu and YW Li and Y Yang and PF Guan and HY Bai and WH Wang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 6375-6380 (2018). (DOI: 10.1073/pnas.1802300115) (abstract)
Surface-dependent formation of Zn clusters in ZnO single crystals by electron irradiation, SF Jia and L Li and LL Zhao and H Zheng and PL Zhao and XX Guan and GJ Chen and JB Wu and SY Zhou and JB Wang, PHYSICAL REVIEW MATERIALS, 2, 60402 (2018). (DOI: 10.1103/PhysRevMaterials.2.060402) (abstract)
Influences of Cation Ratio, Anion Type, and Water Content on Polytypism of Layered Double Hydroxides, M Chen and RL Zhu and XC Lu and JX Zhu and HP He, INORGANIC CHEMISTRY, 57, 7299-7313 (2018). (DOI: 10.1021/acs.inorgchem.8b00949) (abstract)
Redox-Responsive Covalent Organic Nanosheets from Viologens and Calix4arene for Iodine and Toxic Dye Capture, T Skorjanc and D Shetty and SK Sharma and J Raya and H Traboulsi and DS Han and J Lalla and R Newlon and R Jagannathan and S Kirmizialtin and JC Olsen and A Trabolsi, CHEMISTRY-A EUROPEAN JOURNAL, 24, 8648-8655 (2018). (DOI: 10.1002/chem.201800623) (abstract)
Carbide-derived carbons for dense and tunable 3D graphene networks, C de Tomas and I Suarez-Martinez and NA Marks, APPLIED PHYSICS LETTERS, 112, 251907 (2018). (DOI: 10.1063/1.5030136) (abstract)
Mechanics of the scrolling and folding of graphene, H Li and M Li and Z Kang, NANOTECHNOLOGY, 29, 245604 (2018). (DOI: 10.1088/1361-6528/aab837) (abstract)
Wetting characteristics of lithium droplet on iron surfaces in atomic scale: A molecular dynamics simulation, CX Zou and XG Sun and C Xu and XF Li and SF Xiao and HQ Deng and F Gao and WY Hu, COMPUTATIONAL MATERIALS SCIENCE, 149, 435-441 (2018). (DOI: 10.1016/j.commatsci.2018.03.058) (abstract)
Nature of creep deformation in nanocrystalline Tungsten, S Saha and M Motalab, COMPUTATIONAL MATERIALS SCIENCE, 149, 360-372 (2018). (DOI: 10.1016/j.commatsci.2018.03.040) (abstract)
The influence of the network topology on the deformation and fracture behaviour of silica glass: A molecular dynamics study, F Ebrahem and F Bamer and B Markert, COMPUTATIONAL MATERIALS SCIENCE, 149, 162-169 (2018). (DOI: 10.1016/j.commatsci.2018.03.017) (abstract)
On the performance of interatomic potential models of iron: Comparison of the phase diagrams, LB Partay, COMPUTATIONAL MATERIALS SCIENCE, 149, 153-157 (2018). (DOI: 10.1016/j.commatsci.2018.03.026) (abstract)
Polyelectrolyte micelles in salt-free solutions: Micelle size and electrostatic potential, K Miliou and LN Gergidis and C Vlahos, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 924-934 (2018). (DOI: 10.1002/polb.24608) (abstract)
Molecular dynamics modeling of helium bubbles in austenitic steels, A Jelea, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 425, 50-54 (2018). (DOI: 10.1016/j.nimb.2018.04.008) (abstract)
Extremely hard amorphous-crystalline hybrid steel surface produced by deformation induced cementite amorphization, W Guo and YF Meng and X Zhang and V Bedekar and HB Bei and S Hyde and QY Guo and GB Thompson and R Shivpuri and JM Zuo and JD Poplawsky, ACTA MATERIALIA, 152, 107-118 (2018). (DOI: 10.1016/j.actamat.2018.04.013) (abstract)
Molecular Dynamics Simulation of Monolayer Confined Ice-Water Phase Equilibrium, H Du and HT Liang and Y Yang, ACTA CHIMICA SINICA, 76, 483-490 (2018). (DOI: 10.6023/A18040128) (abstract)
Ductile bulk metallic glass by controlling structural heterogeneities, S Scudino and JJ Bian and HS Shahabi and D Sopu and J Sort and J Eckert and G Liu, SCIENTIFIC REPORTS, 8, 9174 (2018). (DOI: 10.1038/s41598-018-27285-5) (abstract)
Molecular dynamics simulation of temperature effects on deposition of Cu film on Si by magnetron sputtering, G Zhu and JP Sun and LB Zhang and ZY Gan, JOURNAL OF CRYSTAL GROWTH, 492, 60-66 (2018). (DOI: 10.1016/j.jcrysgro.2018.04.002) (abstract)
Active learning of constitutive relation from mesoscopic dynamics for macroscopic modeling of non-Newtonian flows, LF Zhao and Z Li and B Caswell and J Ouyang and GE Karniadakis, JOURNAL OF COMPUTATIONAL PHYSICS, 363, 116-127 (2018). (DOI: 10.1016/j.jcp.2018.02.039) (abstract)
Learning models for electron densities with Bayesian regression, E Schmidt and AT Fowler and JA Elliott and PD Bristowe, COMPUTATIONAL MATERIALS SCIENCE, 149, 250-258 (2018). (DOI: 10.1016/j.commatsci.2018.03.029) (abstract)
Mechanical properties of defective hybrid graphene-boron nitride nanosheets: A molecular dynamics study, KE Eshkalak and S Sadeghzadeh and M Jalaly, COMPUTATIONAL MATERIALS SCIENCE, 149, 170-181 (2018). (DOI: 10.1016/j.commatsci.2018.03.023) (abstract)
Shear relaxation behind the shock front in < 1 1 0 > molybdenum - From the atomic scale to continuous dislocation fields, R Kositski and D Steinberger and S Sandfeld and D Mordehai, COMPUTATIONAL MATERIALS SCIENCE, 149, 125-133 (2018). (DOI: 10.1016/j.commatsci.2018.02.058) (abstract)
An improved interatomic potential function for thermoelectric Mg2Si: A combination study of ab-initio and molecular dynamics method, R Yu and GD Li and X Guo and KQ Deng and AM Pang and PC Zhai, COMPUTATIONAL MATERIALS SCIENCE, 149, 49-56 (2018). (DOI: 10.1016/j.commatsci.2018.02.056) (abstract)
Molecular dynamics simulation for orientation dependence of deformations in monocrystalline AlN during nanoindentation, HG Xiang and HT Li and JJ Chen and S Sun and QB Li and B Yang and XH Peng, CERAMICS INTERNATIONAL, 44, 10376-10382 (2018). (DOI: 10.1016/j.ceramint.2018.03.051) (abstract)
Deformation behaviors of Cu29Zr32Ti15Al5Ni19 high entropy bulk metallic glass during nanoindentation, QH Fang and M Yi and J Li and B Liu and ZW Huang, APPLIED SURFACE SCIENCE, 443, 122-130 (2018). (DOI: 10.1016/j.apsusc.2018.02.245) (abstract)
Interfacial structure and interaction of kaolinite intercalated with N-methylformamide insight from molecular dynamics modeling, S Zhang and QF Liu and F Gao and RJ Ma and ZG Wu and BJ Teppen, APPLIED CLAY SCIENCE, 158, 204-210 (2018). (DOI: 10.1016/j.clay.2018.03.032) (abstract)
The linear relationship between diffusivity and crystallization kinetics in a deeply supercooled liquid Ni50Ti50 alloy, SM An and Y Li and JH Li and S Zhao and BX Liu and PF Guan, ACTA MATERIALIA, 152, 1-6 (2018). (DOI: 10.1016/j.actamat.2018.04.008) (abstract)
Influence of a nanoparticle on the structure and dynamics of model ionomer melts, J Sampath and LM Hall, SOFT MATTER, 14, 4621-4632 (2018). (DOI: 10.1039/c8sm00665b) (abstract)
Collective dynamics of self-propelled semiflexible filaments, O Duman and RE Isele-Holder and J Elgeti and G Gompper, SOFT MATTER, 14, 4483-4494 (2018). (DOI: 10.1039/c8sm00282g) (abstract)
Surface Chemistry Affects the Efficacy of the Hydration Force between Two ZnO(10(1)over-bar0) Surfaces, ZZ Shen and JH Chun and KM Rosso and CJ Mundy, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 12259-12266 (2018). (DOI: 10.1021/acs.jpcc.8b02421) (abstract)
Prospects of Using High-Intensity THz Pulses To Induce Ultrafast Temperature-Jumps in Liquid Water, PK Mishra and V Bettaque and O Vendrell and R Santra and R Welsch, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 5211-5222 (2018). (DOI: 10.1021/acs.jpca.8b00828) (abstract)
Composition susceptibility and the role of one, two, and three-body interactions in glass forming alloys: Cu50Zr50 vs Ni50Al50, CG Tang and P Harrowell, JOURNAL OF CHEMICAL PHYSICS, 148, 224502 (2018). (DOI: 10.1063/1.5025203) (abstract)
A structural coarse-grained model for clays using simple iterative Boltzmann inversion, K Schaettle and LR Pestana and T Head-Gordon and LN Lammers, JOURNAL OF CHEMICAL PHYSICS, 148, 222809 (2018). (DOI: 10.1063/1.5011817) (abstract)
Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension, D Richard and T Speck, JOURNAL OF CHEMICAL PHYSICS, 148, 224102 (2018). (DOI: 10.1063/1.5025394) (abstract)
Curvature dependence of the effect of ionic functionalization on the attraction among nanoparticles in dispersion, BS Jabes and D Bratko and A Luzar, JOURNAL OF CHEMICAL PHYSICS, 148, 222815 (2018). (DOI: 10.1063/1.5017525) (abstract)
Rotational dynamics of polyatomic ions in aqueous solutions: From continuum model to mode-coupling theory, aided by computer simulations, P Banerjee and B Bagchi, JOURNAL OF CHEMICAL PHYSICS, 148, 224504 (2018). (DOI: 10.1063/1.5027031) (abstract)
Molecular dynamics studies of fundamental bulk properties of palladium hydrides for hydrogen storage, XW Zhou and TW Heo and BC Wood and V Stavila and S Kang and MD Allendorf, JOURNAL OF APPLIED PHYSICS, 123, 225105 (2018). (DOI: 10.1063/1.5022190) (abstract)
Helium segregation and transport behavior near < 100 > and < 110 > symmetric tilt grain boundaries in tungsten, ZC Yang and L Hu and D Maroudas and KD Hammond, JOURNAL OF APPLIED PHYSICS, 123, 225104 (2018). (DOI: 10.1063/1.5026617) (abstract)
Nanoindentation tests of heavy-ion-irradiated Au foams-molecular dynamics simulation, CJ Ruestes and C Anders and EM Bringa and HM Urbassek, JOURNAL OF APPLIED PHYSICS, 123, 225903 (2018). (DOI: 10.1063/1.5027191) (abstract)
A molecular dynamics simulation study of PVT properties for H2O/H-2/CO2 mixtures in near-critical and supercritical regions of water, XM Yang and JX Xu and SH Wu and M Yu and B Hu and BY Cao and JH Li, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 43, 10980-10990 (2018). (DOI: 10.1016/j.ijhydene.2018.04.214) (abstract)
Layer-by-layer assembly of nanorods on a microsphere via electrostatic interactions, LY Zhang and L Zhu and SR Larson and YP Zhao and XQ Wang, SOFT MATTER, 14, 4541-4550 (2018). (DOI: 10.1039/c8sm00062j) (abstract)
Shape transition of water-in-CO2 reverse micelles controlled by the surfactant midpiece, MH Wang and JF Wang and TM Fang and YG Yan and ZY Wang and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 15535-15542 (2018). (DOI: 10.1039/c8cp01844h) (abstract)
Anomalous strength characteristics of Stone-Thrower-Wales defects in graphene sheets - a molecular dynamics study, A Juneja and G Rajasekaran, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 15203-15215 (2018). (DOI: 10.1039/c8cp00499d) (abstract)
The synthesis, chain-packing simulation and long-term gas permeability of highly selective spirobifluorene-based polymers of intrinsic microporosity, CG Bezzu and M Carta and MC Ferrari and JC Jansen and M Monteleone and E Esposito and A Fuoco and K Hart and TP Liyana-Arachchi and CM Colina and NB McKeown, JOURNAL OF MATERIALS CHEMISTRY A, 6, 10507-10514 (2018). (DOI: 10.1039/c8ta02601g) (abstract)
Concentrated aqueous sodium chloride solution in clays at thermodynamic conditions of hydraulic fracturing: Insight from molecular dynamics simulations, M Svoboda and M Lisal, JOURNAL OF CHEMICAL PHYSICS, 148, 222806 (2018). (DOI: 10.1063/1.5017166) (abstract)
2D nanoporous membrane for cation removal from water: Effects of ionic valence, membrane hydrophobicity, and pore size, MH Kohler and JR Bordin and MC Barbosa, JOURNAL OF CHEMICAL PHYSICS, 148, 222804 (2018). (DOI: 10.1063/1.5013926) (abstract)
Interfacial ion solvation: Obtaining the thermodynamic limit from molecular simulations, SJ Cox and PL Geissler, JOURNAL OF CHEMICAL PHYSICS, 148, 222823 (2018). (DOI: 10.1063/1.5020563) (abstract)
Multiscale Molecular Dynamics Simulation of Plasma Processing: Application to Plasma Sputtering, P Brault, FRONTIERS IN PHYSICS, 6, 59 (2018). (DOI: 10.3389/fphy.2018.00059) (abstract)
Modeling Amorphous Microporous Polymers for CO2 Capture and Separations, G Kupgan and LJ Abbott and KE Hart and CM Colina, CHEMICAL REVIEWS, 118, 5488-5538 (2018). (DOI: 10.1021/acs.chemrev.7b00691) (abstract)
Layered Fluid Structure and Anomalous Diffusion under Nanoconfinement, GJ Wang and NG Hadjiconstantinou, LANGMUIR, 34, 6976-6982 (2018). (DOI: 10.1021/acs.langmuir.8b01540) (abstract)
Design of End-to-End Assembly of Side-Grafted Nanorods in a Homopolymer Matrix, YL Chen and Q Xu and YF Jin and X Qian and L Liu and J Liu and V Ganesan, MACROMOLECULES, 51, 4143-4157 (2018). (DOI: 10.1021/acs.macromol.8b00292) (abstract)
What Drives Metal-Surface Step Bunching in Graphene Chemical Vapor Deposition?, D Yi and D Luo and ZJ Wang and JC Dong and X Zhang and MG Willinger and RS Ruoff and F Ding, PHYSICAL REVIEW LETTERS, 120, 246101 (2018). (DOI: 10.1103/PhysRevLett.120.246101) (abstract)
First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion, S Surendralal and M Todorova and MW Finnis and J Neugebauer, PHYSICAL REVIEW LETTERS, 120, 246801 (2018). (DOI: 10.1103/PhysRevLett.120.246801) (abstract)
Effect of the Ratio I-K/p on Glassy-Polymeric Shear Deformation Mechanisms, HT Nguyen and RS Hoy, MACROMOLECULES, 51, 4370-4380 (2018). (DOI: 10.1021/acs.macromol.8b00651) (abstract)
Stretch-Induced Coil-Helix Transition in Isotactic Polypropylene: A Molecular Dynamics Simulation, C Xie and XL Tang and JS Yang and TY Xu and FC Tian and LB Li, MACROMOLECULES, 51, 3994-4002 (2018). (DOI: 10.1021/acs.macromol.8b00325) (abstract)
Atomistic Modeling of the Formation of a Thermoset/Thermoplastic Interphase during Co-Curing, M Laurien and B Demir and H Buttemeyer and AS Herrmann and TR Walsh and LC Ciacchi, MACROMOLECULES, 51, 3983-3993 (2018). (DOI: 10.1021/acs.macromol.8b00736) (abstract)
Structure and Dynamics of Water Confined in Imogolite Nanotubes, L Scalfi and G Fraux and A Boutin and FX Coudert, LANGMUIR, 34, 6748-6756 (2018). (DOI: 10.1021/acs.langmuir.8b01115) (abstract)
Investigating the thermal conductivity of concrete/graphene nano composite by a multi-scale modeling approach, M Ahmadi and R Ansari and S Rouhi, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850171 (2018). (DOI: 10.1142/S0217979218501710) (abstract)
Rheological transition in simple shear of moderately dense assemblies of dry cohesive granules, E Murphy and S Sundararajan and S Subramaniam, PHYSICAL REVIEW E, 97, 062902 (2018). (DOI: 10.1103/PhysRevE.97.062902) (abstract)
Realistic Atomistic Structure of Amorphous Silicon from Machine- Learning-Driven Molecular Dynamics, VL Deringer and N Bernstein and AP Bartok and MJ Cliffe and RN Kerber and LE Marbella and CP Grey and SR Elliott and G Csanyi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 2879-2885 (2018). (DOI: 10.1021/acs.jpclett.8b00902) (abstract)
Role of a polymeric component in the phase separation of ternary fluid mixtures: a dissipative particle dynamics study, A Singh and A Chakraborti and A Singh, SOFT MATTER, 14, 4317-4326 (2018). (DOI: 10.1039/c8sm00625c) (abstract)
Theoretical study on mesoscopic-size impurity effects in the charge separation process of organic photocells, T Shimazaki and M Tashiro and T Nakajima, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 14846-14854 (2018). (DOI: 10.1039/c7cp08125a) (abstract)
Defect Design of Two-Dimensional MoS2 Structures by Using a Graphene Layer and Potato Stamp Concept, DE Yilmaz and R Lotfi and C Ashraf and S Hong and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 11911-11917 (2018). (DOI: 10.1021/acs.jpcc.8b02991) (abstract)
Molecular Dynamics Simulations of Substrate Hydrophilicity and Confinement Effects in Capped Nafion Films, S Sengupta and AV Lyulin, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 6107-6119 (2018). (DOI: 10.1021/acs.jpcb.8b03257) (abstract)
How Proton Transfer Equilibria Influence Ionic Liquid Properties: Molecular Simulations of Alkylammonium Acetates, AT Nasrabadi and LD Gelb, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5961-5971 (2018). (DOI: 10.1021/acs.jpcb.8b01631) (abstract)
Computation of the Hydrodynamic Radius of Charged Nanoparticles from Nonequilibrium Molecular Dynamics, LB Weiss and V Dahirel and V Marry and M Jardat, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5940-5950 (2018). (DOI: 10.1021/acs.jpcb.8b01153) (abstract)
Molecular dynamics simulation of the solid-liquid interface migration in terbium, MI Mendelev and F Zhang and H Song and Y Sun and CZ Wang and KM Ho, JOURNAL OF CHEMICAL PHYSICS, 148, 214705 (2018). (DOI: 10.1063/1.5026922) (abstract)
Atomic-level deformation of CuxZr100-x metallic glasses under shock loading, BJ Demaske and P Wen and SR Phillpot and DE Spearot, JOURNAL OF APPLIED PHYSICS, 123, 215101 (2018). (DOI: 10.1063/1.5025650) (abstract)
An anionic shell shields a cationic core allowing for uptake and release of polyelectrolytes within core-shell responsive microgels, APH Gelissen and A Scotti and SK Turnhoff and C Janssen and A Radulescu and A Pich and AA Rudov and II Potemkin and W Richtering, SOFT MATTER, 14, 4287-4299 (2018). (DOI: 10.1039/c8sm00397a) (abstract)
Size-dependent penetrant diffusion in polymer glasses, D Meng and K Zhang and SK Kumar, SOFT MATTER, 14, 4226-4230 (2018). (DOI: 10.1039/c8sm00701b) (abstract)
Giant Phonon Tuning Effect via Pressure-Manipulated Polar Rotation in Perovskite MAPbI(3), C Wang and YC Liu and SF Liu and B Li and Y Chen, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 3029-3034 (2018). (DOI: 10.1021/acs.jpclett.8b01101) (abstract)
Experimentally Validated Structures of Supported Metal Nanoclusters on MoS2, YL Shi and B Song and R Shahbazian-Yassar and J Zhao and WA Saidi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 2972-2978 (2018). (DOI: 10.1021/acs.jpclett.8b01233) (abstract)
Adsorption Free Energies of Imidazolinium-Type Surfactants in Infinite Dilution and in Micellar State on Gold Surface, Y Kurapati and S Sharma, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5933-5939 (2018). (DOI: 10.1021/acs.jpcb.8b02358) (abstract)
Beating of grafted chains induced by active Brownian particles, QS Yang and QW Fan and ZL Shen and YQ Xia and WD Tian and K Chen, JOURNAL OF CHEMICAL PHYSICS, 148, 214904 (2018). (DOI: 10.1063/1.5029967) (abstract)
Rational Design of Two-Dimensional Hydrocarbon Polymer as Ultrathin- Film Nanoporous Membranes for Water Desalination, Q Lyu and SQ Sun and CL Li and SQ Hu and LC Lin, ACS APPLIED MATERIALS & INTERFACES, 10, 18778-18786 (2018). (DOI: 10.1021/acsami.8b04630) (abstract)
Spiral waves in driven strongly coupled Yukawa systems, S Kumar and A Das, PHYSICAL REVIEW E, 97, 063202 (2018). (DOI: 10.1103/PhysRevE.97.063202) (abstract)
On the controllability of phase formation in rapid solidification of high entropy alloys, M Jafary-Zadeh and ZH Aitken and R Tavakoli and YW Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 748, 679-686 (2018). (DOI: 10.1016/j.jallcom.2018.03.165) (abstract)
Pillared graphene as excellent reinforcement for polymer-based nanocomposites, K Duan and YJ Li and L Li and YJ Hu and XL Wang, MATERIALS & DESIGN, 147, 11-18 (2018). (DOI: 10.1016/j.matdes.2018.03.033) (abstract)
Investigation of mechanical properties and deformation behavior of single-crystal Al-Cu core-shell nanowire generated using non-equilibrium molecular dynamics simulation, J Sarkar, JOURNAL OF NANOPARTICLE RESEARCH, 20, 153 (2018). (DOI: 10.1007/s11051-018-4258-7) (abstract)
Structure and chemistry of liquid Al-Cu alloys: molecular dynamics study versus thermodynamics-based modelling, ME Trybula and PW Szafranski and PA Korzhavyi, JOURNAL OF MATERIALS SCIENCE, 53, 8285-8301 (2018). (DOI: 10.1007/s10853-018-2116-8) (abstract)
Energy dissipative mechanism of graphene foam materials, C Wang and DX Pan and SH Chen, CARBON, 132, 641-650 (2018). (DOI: 10.1016/j.carbon.2018.02.085) (abstract)
Deformation and spallation of shock-loaded graphene: Effects of orientation and grain boundary, WR Jian and XJ Long and MX Tang and Y Cai and XH Yao and SN Luo, CARBON, 132, 520-528 (2018). (DOI: 10.1016/j.carbon.2018.02.070) (abstract)
Peierls-Nabarro stresses of dislocations in monoclinic cyclotetramethylene tetranitramine (beta-HMX), A Pal and CR Picu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 045005 (2018). (DOI: 10.1088/1361-651X/aab45a) (abstract)
Molecular dynamics study on nano-particles reinforced oxide glass, S Urata and R Ando and M Ono and Y Hayashi, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 2266-2276 (2018). (DOI: 10.1111/jace.15378) (abstract)
A molecular dynamics study of the effects of hydrogen bonds on mechanical properties of Kevlar (R) crystal, SC Chowdhury and JW Gillespie, COMPUTATIONAL MATERIALS SCIENCE, 148, 286-300 (2018). (DOI: 10.1016/j.commatsci.2018.02.055) (abstract)
On the effect of relative stabilities of FCC-like and HCP-like atoms on structure of FCC silver nanoclusters, M Settem and M Islam and AK Kanjarla, COMPUTATIONAL MATERIALS SCIENCE, 148, 266-271 (2018). (DOI: 10.1016/j.commatsci.2018.02.051) (abstract)
Evolution of helium bubbles below different tungsten surfaces under neutron irradiation and non-irradiation conditions, G Wei and F Ren and WJ Qin and WY Hu and HQ Deng and CZ Jiang, COMPUTATIONAL MATERIALS SCIENCE, 148, 242-248 (2018). (DOI: 10.1016/j.commatsci.2018.02.050) (abstract)
Size effect on the plastic deformation of pre-void Ni/Ni3Al interface under uniaxial tension: A molecular dynamics simulation, J Shang and F Yang and C Li and N Wei and X Tan, COMPUTATIONAL MATERIALS SCIENCE, 148, 200-206 (2018). (DOI: 10.1016/j.commatsci.2018.02.046) (abstract)
Atomistic simulation of shear-coupled motion of 110 symmetric tilt grain boundary in alpha-iron, J Yin and Y Wang and XH Yan and HY Hou and JT Wang, COMPUTATIONAL MATERIALS SCIENCE, 148, 141-148 (2018). (DOI: 10.1016/j.commatsci.2018.02.039) (abstract)
Thermal switch using controlled capillary transition in heterogeneous nanostructures, T Avanessian and G Hwang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 121, 127-136 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2017.12.142) (abstract)
Molecular statics simulation of CdTe grain boundary structures and energetics using a bond-order potential, G Stechmann and S Zaefferer and D Raabe, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 045009 (2018). (DOI: 10.1088/1361-651X/aaba87) (abstract)
New interatomic potential for Mg-Al-Zn alloys with specific application to dilute Mg-based alloys, DE Dickel and MI Baskes and I Aslam and CD Barrett, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 045010 (2018). (DOI: 10.1088/1361-651X/aabaad) (abstract)
Diversity in thermal conductivity of aqueous Al2O3- and Ag-nanofluids measured by transient hot-wire and laser flash methods, Z Aparna and MM Michael and SK Pabi and S Ghosh, EXPERIMENTAL THERMAL AND FLUID SCIENCE, 94, 231-245 (2018). (DOI: 10.1016/j.expthermflusci.2018.02.005) (abstract)
Molecular dynamics simulation on the corrosion characteristics of iron in liquid lead, J Liu and CJ Zhao and WQ Lu, ANNALS OF NUCLEAR ENERGY, 116, 31-41 (2018). (DOI: 10.1016/j.anucene.2018.02.025) (abstract)
Atomic Scale Investigation of Structural Properties and Glass Forming Ability of Ti100-xAlx Metallic Glasses, M Tahiri and A Hasnaoui and K Sbiaai, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 49A, 2513-2522 (2018). (DOI: 10.1007/s11661-018-4541-3) (abstract)
Brownian Dynamics Simulations of Rigid Polyelectrolyte Chains Grafting to Spherical Colloid, QH Hao and Z Zheng and G Xia and HG Tan, CHINESE JOURNAL OF POLYMER SCIENCE, 36, 791-798 (2018). (DOI: 10.1007/s10118-018-2042-x) (abstract)
Transversely isotropic elastic properties of carbon nanotubes containing vacancy defects using MD, SI Kundalwal and V Choyal, ACTA MECHANICA, 229, 2571-2584 (2018). (DOI: 10.1007/s00707-018-2123-5) (abstract)
Limit analysis and homogenization of nanoporous materials with a general isotropic plastic matrix, S Brach and K Anoukou and D Kondo and G Vairo, INTERNATIONAL JOURNAL OF PLASTICITY, 105, 24-61 (2018). (DOI: 10.1016/j.ijplas.2017.10.007) (abstract)
Loading direction-dependent shear behavior at different temperatures of single-layer chiral graphene sheets, Y Zhao and SH Dong and PS Yu and JH Zhao, ACTA MECHANICA SINICA, 34, 542-548 (2018). (DOI: 10.1007/s10409-017-0736-x) (abstract)
Macroscopic damping model for structural dynamics with random polycrystalline configurations, YT Yang and JZ Cui and YF Yu and MZ Xiang, ACTA MECHANICA SINICA, 34, 493-506 (2018). (DOI: 10.1007/s10409-017-0733-0) (abstract)
Hardness of silicate glasses: Atomic-scale origin of the mixed modifier effect, YT Yu and MY Wang and NMA Krishnan and MM Smedskjaer and KD Vargheese and JC Mauro and M Balonis and M Bauchy, JOURNAL OF NON- CRYSTALLINE SOLIDS, 489, 16-21 (2018). (DOI: 10.1016/j.jnoncrysol.2018.03.015) (abstract)
Transient and steady state heat transport in layered materials from molecular dynamics simulation, CH Liu and WY Chen and Y Tao and JK Yang and YF Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 121, 72-78 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2017.12.094) (abstract)
The effects of temperature and strain rate in fcc and bcc metals during extreme deformation rates, M Yaghoobi and GZ Voyiadjis, ACTA MATERIALIA, 151, 1-10 (2018). (DOI: 10.1016/j.actamat.2018.03.029) (abstract)
Molecular dynamics analysis of stabilities of the telomeric Watson- Crick duplex and the associated i-motif as a function of pH and temperature, T Panczyk and P Wolski, BIOPHYSICAL CHEMISTRY, 237, 22-30 (2018). (DOI: 10.1016/j.bpc.2018.03.006) (abstract)
Multi-scale Modeling Approach to Predict the Nonlinear Behavior of CNT- reinforced Concrete Columns Subjected to Service Loading, M Eftekhari and A Karrech and M Elchalakani and H Basarir, STRUCTURES, 14, 301-312 (2018). (DOI: 10.1016/j.istruc.2018.03.015) (abstract)
A thread-level parallelization of pairwise additive potential and force calculations suitable for current many-core architectures, Y Andoh and S Suzuki and S Ohshima and T Sakashita and M Ogino and T Katagiri and N Yoshii and S Okazaki, JOURNAL OF SUPERCOMPUTING, 74, 2449-2469 (2018). (DOI: 10.1007/s11227-018-2272-2) (abstract)
Effect of Superheated Temperature and Cooling Rate on the Solidification of Undercooled Ti Melt, DD Fan and JF Xu and YN Zhong and ZY Jian, ACTA METALLURGICA SINICA, 54, 844-850 (2018). (DOI: 10.11900/0412.1961.2017.00402) (abstract)
Theoretical Prediction of Thermal Polarization, P Wirnsberger and C Dellago and D Frenkel and A Reinhardt, PHYSICAL REVIEW LETTERS, 120, 226001 (2018). (DOI: 10.1103/PhysRevLett.120.226001) (abstract)
Simulating the effect of the quadrupole moment on the adsorption of nitrogen in siliceous zeolites, C Hackett and KD Hammond, MICROPOROUS AND MESOPOROUS MATERIALS, 263, 231-235 (2018). (DOI: 10.1016/j.micromeso.2017.12.018) (abstract)
On the effect of the carbonaceous substrate in the nucleation of Sn nanoparticles for Li-ion anodes: experiments and first principles calculations, S Smrekar and MEZ Michoff and JE Thomas and CA Calderon and LM Farigliano and A Visintin and EPM Leiva and DE Barraco, JOURNAL OF SOLID STATE ELECTROCHEMISTRY, 22, 1721-1733 (2018). (DOI: 10.1007/s10008-017-3859-x) (abstract)
Molecular dynamical simulations of melting Al nanoparticles using a reaxff reactive force field, JP Liu and MJ Wang and PG Liu, MATERIALS RESEARCH EXPRESS, 5, 065011 (2018). (DOI: 10.1088/2053-1591/aac653) (abstract)
Continuous-time random-walk approach to supercooled liquids: Self-part of the van Hove function and related quantities, J Helfferich and J Brisch and H Meyer and O Benzerara and F Ziebert and J Farago and J Baschnagel, EUROPEAN PHYSICAL JOURNAL E, 41, 71 (2018). (DOI: 10.1140/epje/i2018-11680-1) (abstract)
Solid H-2 in the interstellar medium, A Fuglistaler and D Pfenniger, ASTRONOMY & ASTROPHYSICS, 613, A64 (2018). (DOI: 10.1051/0004-6361/201731739) (abstract)
Shock response of nanoporous magnesium by molecular dynamics simulations, GM Li and YB Wang and MZ Xiang and Y Liao and K Wang and J Chen, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 141, 143-156 (2018). (DOI: 10.1016/j.ijmecsci.2018.04.008) (abstract)
Multilevel Molecular Modeling Approach for a Rational Design of Ionic Current Sensors for Nanofluidics, A Kirch and JM de Almeida and CR Miranda, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 3113-3120 (2018). (DOI: 10.1021/acs.jctc.8b00073) (abstract)
A Diffusivity Study of (ScO3)(0.1)(CeO2)(0.01)(ZrO2)(0.89) between 1100 and 1500 K at Zero Pressure with Molecular Dynamics, GV Huerta and L Reus and S Kabelac, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 63, 1955-1960 (2018). (DOI: 10.1021/acs.jced.7b01094) (abstract)
Computational modeling highlights the role of the disordered Formin Homology 1 domain in profilin-actin transfer, BG Horan and GH Zerze and YC Kim and D Vavylonis and J Mittal, FEBS LETTERS, 592, 1804-1816 (2018). (DOI: 10.1002/1873-3468.13088) (abstract)
Molecular Dynamics Simulations of the Elastic Anisotropy of Pd at Extreme Conditions, XL Zhang and YX Han and H Jia and N Qu and ZL Liu, COMMUNICATIONS IN THEORETICAL PHYSICS, 69, 735-740 (2018). (DOI: 10.1088/0253-6102/69/6/735) (abstract)
Molecular dynamics simulation of melting of silicene, TK Min and TL Yoon and TL Lim, MATERIALS RESEARCH EXPRESS, 5, 065054 (2018). (DOI: 10.1088/2053-1591/aacdb7) (abstract)
Interfacial thermal conductance of buckling carbon nanotubes, K Xu and JC Zhang and XL Hao and N Wei and XZ Cao and Y Kang and K Cai, AIP ADVANCES, 8, 065116 (2018). (DOI: 10.1063/1.5039499) (abstract)
Generic parameters of trajectory-extending kinetic Monte Carlo for calculating diffusion coefficients, WJ Tien and CC Chiu, AIP ADVANCES, 8, 065311 (2018). (DOI: 10.1063/1.5035553) (abstract)
Colloidal Stability of Apolar Nanoparticles: The Role of Particle Size and Ligand Shell Structure, T Kister and D Monego and P Mulvaney and A Widmer-Cooper and T Kraus, ACS NANO, 12, 5969-5977 (2018). (DOI: 10.1021/acsnano.8b02202) (abstract)
Molecular Dynamics simulations of the Strings and Binders Switch model of chromatin, C Annunziatella and AM Chiariello and A Esposito and S Bianco and L Fiorillo and M Nicodemi, METHODS, 142, 81-88 (2018). (DOI: 10.1016/j.ymeth.2018.02.024) (abstract)
Molecular Dynamics Study of an Amorphous Polyethylene/Silica Interface with Shear Tests, XY Zhuang and S Zhou, MATERIALS, 11, 929 (2018). (DOI: 10.3390/ma11060929) (abstract)
Self-folding mechanics of graphene tearing and peeling from a substrate, ZZ He and YB Zhu and HA Wu, FRONTIERS OF PHYSICS, 13, 138111 (2018). (DOI: 10.1007/s11467-018-0755-5) (abstract)
Molecular mechanism of viscoelastic polymer enhanced oil recovery in nanopores, JC Fan and FC Wang and J Chen and YB Zhu and DT Lu and H Liu and HA Wu, ROYAL SOCIETY OPEN SCIENCE, 5, 180076 (2018). (DOI: 10.1098/rsos.180076) (abstract)
Chemically Specific Multiscale Modeling of the Shear-Induced Exfoliation of Clay-Polymer Nanocomposites, JL Suter and PV Coveney, ACS OMEGA, 3, 6439-6445 (2018). (DOI: 10.1021/acsomega.8b00542) (abstract)
Effective Antiscaling Performance of Reverse-Osmosis Membranes Made of Carbon Nanotubes and Polyamide Nanocomposites, Y Takizawa and S Inukai and T Araki and R Cruz-Silva and J Ortiz-Medina and A Morelos-Gomez and S Tejima and A Yamanaka and M Obata and A Nakaruk and K Takeuchi and T Hayashi and M Terrones and M Endo, ACS OMEGA, 3, 6047-6055 (2018). (DOI: 10.1021/acsomega.8b00601) (abstract)
Adsorption Behavior of Polymer Chain with Different Topology Structure at the Polymer-Nanoparticle Interface, QL Song and YY Ji and SB Li and XH Wang and LL He, POLYMERS, 10, 590 (2018). (DOI: 10.3390/polym10060590) (abstract)
Experimental and DEM assessment of the stress-dependency of surface roughness effects on shear modulus, M Otsubo and C O'Sullivan, SOILS AND FOUNDATIONS, 58, 602-614 (2018). (DOI: 10.1016/j.sandf.2018.02.020) (abstract)
Thermal Conductance along Hexagonal Boron Nitride and Graphene Grain Boundaries, T Rabczuk and MRA Kakavand and RP Uma and AHN Shirazi and M Makaremi, ENERGIES, 11, 1553 (2018). (DOI: 10.3390/en11061553) (abstract)
Effective stresses and estimations of the apparent Biot coefficient in stacked clay layers, T Honorio and L Brochard and M Vandamme, GEOTECHNIQUE LETTERS, 8, 97-101 (2018). (DOI: 10.1680/jgele.17.00170) (abstract)
Mapping onto Ideal Chains Overestimates Self-Entanglements in Polymer Melts, H Meyer and E Horwath and P Virnau, ACS MACRO LETTERS, 7, 757-761 (2018). (DOI: 10.1021/acsmacrolett.8b00210) (abstract)
Using molecular dynamics for multislice TEM simulation of thermal diffuse scattering in AlGaN, FF Krause and D Bredemeier and M Schowalter and T Mehrtens and T Grieb and A Rosenauer, ULTRAMICROSCOPY, 189, 124-135 (2018). (DOI: 10.1016/j.ultramic.2018.03.025) (abstract)
Molecular dynamics simulation of the thermal conductivity of graphitized graphene/polyimide films, JC Xu and SC Dai and HL Li and JH Yang, NEW CARBON MATERIALS, 33, 213-219 (2018). (DOI: 10.1016/S1872-5805(18)60336-1) (abstract)
The generation of piezoelectricity and flexoelectricity in graphene by breaking the materials symmetries, B Javvaji and B He and XY Zhuang, NANOTECHNOLOGY, 29, 225702 (2018). (DOI: 10.1088/1361-6528/aab5ad) (abstract)
Nanoparticle Organization Controls Their Potency as Universal Glues for Gels, N Molinari and S Angioletti-Uberti, NANO LETTERS, 18, 3530-3537 (2018). (DOI: 10.1021/acs.nanolett.8b00586) (abstract)
Wetting Properties of Defective Graphene Oxide: A Molecular Simulation Study, K Xu and JC Zhang and XL Hao and CB Zhang and N Wei and C Zhang, MOLECULES, 23, 1439 (2018). (DOI: 10.3390/molecules23061439) (abstract)
Molecular dynamics simulations and PRISM theory study of solutions of nanoparticles and triblock copolymers with solvophobic end blocks, DJ Beltran-Villegas and I Lyubimov and A Jayaraman, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 3, 453-472 (2018). (DOI: 10.1039/c7me00128b) (abstract)
Diffusive molecular dynamics simulations of lithiation of silicon nanopillars, JP Mendez and M Ponga and M Ortiz, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 115, 123-141 (2018). (DOI: 10.1016/j.jmps.2018.03.008) (abstract)
Strength and buckling behavior of defective phosphorene nanotubes under axial compression, P Liu and QX Pei and W Huang and YW Zhang, JOURNAL OF MATERIALS SCIENCE, 53, 8355-8363 (2018). (DOI: 10.1007/s10853-018-2152-4) (abstract)
Molecular dynamics simulation study of cold spray process, A Joshi and S James, JOURNAL OF MANUFACTURING PROCESSES, 33, 136-143 (2018). (DOI: 10.1016/j.jmapro.2018.05.005) (abstract)
Buckling of Multilayer Graphene Sheets Subjected to Axial Compression Based on a Continuum Mechanics Model, M Kim and S Im, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 85, 061002 (2018). (DOI: 10.1115/1.4039457) (abstract)
Molecular dynamics simulation on stability and diffusivity of hydrogen around a < 111 > symmetric tilt grain boundary in bcc-Fe, S Yang and SH Yun and T Oda, FUSION ENGINEERING AND DESIGN, 131, 105-110 (2018). (DOI: 10.1016/j.fusengdes.2018.04.092) (abstract)
Dissipative solitary wave at the interface of a binary complex plasma, W Sun and M Schwabe and HM Thomas and AM Lipaev and VI Molotkov and VE Fortov and Y Feng and YF Lin and J Zhang and Y Guo and CR Du, EPL, 122, 55001 (2018). (DOI: 10.1209/0295-5075/122/55001) (abstract)
Molecular dynamics simulations of the thermal conductivity of cross- linked functionalized single- and double-walled carbon nanotubes with polyethylene chains, SH Boroushak and R Ansari and S Ajori, DIAMOND AND RELATED MATERIALS, 86, 173-178 (2018). (DOI: 10.1016/j.diamond.2018.04.023) (abstract)
Modeling amorphous silicon nitride: A comparative study of empirical potentials, A Dasmahapatra and P Kroll, COMPUTATIONAL MATERIALS SCIENCE, 148, 165-175 (2018). (DOI: 10.1016/j.commatsci.2017.12.008) (abstract)
Identifying interatomic potentials for the accurate modeling of interfacial segregation and structural transitions, Y Hu and JD Schuler and TJ Rupert, COMPUTATIONAL MATERIALS SCIENCE, 148, 10-20 (2018). (DOI: 10.1016/j.commatsci.2018.02.020) (abstract)
Effect of nickel segregation on Cu Sigma 9 grain boundary undergone shear deformations, XY Liu and H Zhang and XL Cheng, CHINESE PHYSICS B, 27, 063103 (2018). (DOI: 10.1088/1674-1056/27/6/063103) (abstract)
Molecular dynamics simulation of liquid structure for undercooled Zr-Nb alloys assisted with electrostatic levitation experiments, SJ Yang and L Hu and L Wang and B Wei, CHEMICAL PHYSICS LETTERS, 701, 109-114 (2018). (DOI: 10.1016/j.cplett.2018.04.050) (abstract)
Semi-flexible polymer engendered aggregation/dispersion of fullerene (C-60) nano-particles: An atomistic investigation, S Kumar and SK Pattanayek, CHEMICAL PHYSICS LETTERS, 701, 22-29 (2018). (DOI: 10.1016/j.cplett.2018.04.035) (abstract)
Mechanical and thermal properties of graphene random nanofoams via Molecular Dynamics simulations, A Pedrielli and S Taioli and G Garberoglio and NM Pugno, CARBON, 132, 766-775 (2018). (DOI: 10.1016/j.carbon.2018.02.081) (abstract)
Evaluation of wetting transparency and surface energy of pristine and aged graphene through nanoscale friction, P Gong and ZJ Ye and L Yuan and P Egberts, CARBON, 132, 749-759 (2018). (DOI: 10.1016/j.carbon.2018.02.093) (abstract)
Anisotropy effects in diamond under nanoindentation, C Huang and XH Peng and B Yang and HG Xiang and S Sun and X Chen and QB Li and DQ Yin and T Fu, CARBON, 132, 606-615 (2018). (DOI: 10.1016/j.carbon.2018.02.066) (abstract)
Thermal rectification via asymmetric structural defects in graphene, AY Nobakht and YA Gandomi and JQ Wang and MH Bowman and DC Marable and BE Garrison and D Kim and S Shin, CARBON, 132, 565-572 (2018). (DOI: 10.1016/j.carbon.2018.02.087) (abstract)
Molecular investigation of gas adsorption, separation, and transport on carbon nanoscrolls: A combined grand canonical Monte Carlo and molecular dynamics study, HY Sha and SL Zhang and R Faller, CARBON, 132, 401-410 (2018). (DOI: 10.1016/j.carbon.2018.02.078) (abstract)
Wetting of chemically heterogeneous striped surfaces: Molecular dynamics simulations, CT Nguyen and M Barisik and B Kim, AIP ADVANCES, 8, 065003 (2018). (DOI: 10.1063/1.5031133) (abstract)
Grain boundary complexions and the strength of nanocrystalline metals: Dislocation emission and propagation, V Turlo and TJ Rupert, ACTA MATERIALIA, 151, 100-111 (2018). (DOI: 10.1016/j.actamat.2018.03.055) (abstract)
Synthesis and 3D Interconnected Nanostructured h-BN-Based Biocomposites by Low-Temperature Plasma Sintering: Bone Regeneration Applications, C Gautam and D Chakravarty and A Gautam and CS Tiwary and CF Woellner and VK Mishra and N Ahmad and S Ozden and S Jose and S Biradar and R Vajtai and R Trivedi and DS Galvao and PM Ajayan, ACS OMEGA, 3, 6013-6021 (2018). (DOI: 10.1021/acsomega.8b00707) (abstract)
The Role of Water in Mediating Interfacial Adhesion and Shear Strength in Graphene Oxide, RA Soler-Crespo and W Gao and L Mao and HT Nguyen and MR Roenbeck and JT Paci and JX Huang and ST Nguyen and HD Espinosa, ACS NANO, 12, 6089-6099 (2018). (DOI: 10.1021/acsnano.8b02373) (abstract)
Structure and Dynamics of a Graphene Melt, WJ Xia and F Vargas-Lara and S Keten and JF Douglas, ACS NANO, 12, 5427-5435 (2018). (DOI: 10.1021/acsnano.8b00524) (abstract)
Ionic Liquid Selectively Facilitates CO2 Transport through Graphene Oxide Membrane, W Ying and JS Cai and K Zhou and DK Chen and YL Ying and Y Guo and XQ Kong and ZP Xu and XS Peng, ACS NANO, 12, 5385-5393 (2018). (DOI: 10.1021/acsnano.8b00367) (abstract)
Fiber Network Formation in Semi-Flexible Polymer Solutions: An Exploratory Computational Study, F Vargas-Lara and JF Douglas, GELS, 4, 27 (2018). (DOI: 10.3390/gels4020027) (abstract)
Thermal Analysis of Montmorillonite/Graphene Double-Layer Coating as a Potential Lightning Strike Protective Layer for Cross-Linked Epoxy by Molecular Dynamics Simulation, F Rahmani and S Nouranian, ACS APPLIED NANO MATERIALS, 1, 2521-2525 (2018). (DOI: 10.1021/acsanm.8b00758) (abstract)
Influence of surface morphology on adsorption of potassium stearate molecules on diamond-like carbon substrate: A molecular dynamics study, SS Guo and YZ Cao and T Sun and JJ Zhang and L Gu and CW Zhang and ZQ Xu, APPLIED SURFACE SCIENCE, 441, 708-717 (2018). (DOI: 10.1016/j.apsusc.2018.02.039) (abstract)
Transferable Coarse-Grained Models of Liquid-Liquid Equilibrium Using Local Density Potentials Optimized with the Relative Entropy, T Sanyal and MS Shell, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5678-5693 (2018). (DOI: 10.1021/acs.jpcb.7b12446) (abstract)
Online Optimization of Total Acceptance in Hamiltonian Replica Exchange Simulations, JL MacCallum and MI Muniyat and K Gaalswyk, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5448-5457 (2018). (DOI: 10.1021/acs.jpcb.7b11778) (abstract)
A Potential for the Simulation of Siliceous Zeolites Fit to the Infrared Spectra of Silica Polymorphs, JS Guo and KD Hammond, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 11345-11354 (2018). (DOI: 10.1021/acs.jpcc.7b12530) (abstract)
Inverse Design of Self-Assembling Frank-Kasper Phases and Insights Into Emergent Quasicrystals, BA Lindquist and RB Jadrich and WD Pineros and TM Truskett, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5547-5556 (2018). (DOI: 10.1021/acs.jpcb.7b11841) (abstract)
Influence of Solvent on the Drug-Loading Process of Amphiphilic Nanogel Star Polymers, AC Carr and VA Piunova and H Maarof and JE Rice and WC Swope, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5356-5367 (2018). (DOI: 10.1021/acs.jpcb.7b10539) (abstract)
Solute hydrogen effects on plastic deformation mechanisms of alpha-Fe with twist grain boundary, YX Zhu and ZH Li and MS Huang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 43, 10481-10495 (2018). (DOI: 10.1016/j.ijhydene.2018.04.133) (abstract)
Phonon transmission at crystalline-amorphous interfaces studied using mode-resolved atomistic Green's functionsl, LN Yang and B Latour and AJ Minnich, PHYSICAL REVIEW B, 97, 205306 (2018). (DOI: 10.1103/PhysRevB.97.205306) (abstract)
Molecular Simulation of Quaternary Ammonium Solutions at Low Hydration Levels, S Pusara and S Srebnik and DR Dekel, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 11204-11213 (2018). (DOI: 10.1021/acs.jpcc.8b00752) (abstract)
Thermodynamics, kinetics, and mechanics of cesium sorption in cement paste: A multiscale assessment, J Arayro and A Dufresne and TT Zhou and K Ioannidou and JF Ulm and R Pellenq and LK Beland, PHYSICAL REVIEW MATERIALS, 2, 053608 (2018). (DOI: 10.1103/PhysRevMaterials.2.053608) (abstract)
Tuning the Ionomer Distribution in the Fuel Cell Catalyst Layer with Scaling the Ionomer Aggregate Size in Dispersion, G Doo and JH Lee and S Yuk and S Choi and DH Lee and DW Lee and HG Kim and SH Kwon and SG Lee and HT Kim, ACS APPLIED MATERIALS & INTERFACES, 10, 17835-17841 (2018). (DOI: 10.1021/acsami.8b01751) (abstract)
Engineering Bulk, Layered, Multicomponent Nanostructures with High Energy Density, GW Huang and XH Li and L Lou and YX Hua and GJ Zhu and M Li and HT Zhang and JW Xiao and B Wen and M Yue and XY Zhang, SMALL, 14, 1800619 (2018). (DOI: 10.1002/smll.201800619) (abstract)
Mechanochemical Association Reaction of Interfacial Molecules Driven by Shear, A Khajeh and X He and J Yeon and SH Kim and S Martini, LANGMUIR, 34, 5971-5977 (2018). (DOI: 10.1021/acs.langmuir.8b00315) (abstract)
Amending the Structure of Renewable Carbon from Biorefinery Waste- Streams for Energy Storage Applications, HC Ho and M Goswami and JH Chen and JK Keum and AK Naskar, SCIENTIFIC REPORTS, 8, 8355 (2018). (DOI: 10.1038/s41598-018-25880-0) (abstract)
Glassy worm-like micelles in solvent and shear mediated shape transitions, K Chakraborty and K Vijayan and AEX Brown and DE Discher and SM Loverde, SOFT MATTER, 14, 4194-4203 (2018). (DOI: 10.1039/c8sm00080h) (abstract)
Anomalous diffusion of water molecules at grain boundaries in ice I-h, PAFP Moreira and RGD Veiga and ID Ribeiro and R Freitas and J Helfferich and M de Koning, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 13944-13951 (2018). (DOI: 10.1039/c8cp00933c) (abstract)
The surface nucleation of tension twin via pure-shuffle mechanism: The energy landscape sampling and dynamic simulations, XZ Tang and Q Zu and YF Guo, JOURNAL OF APPLIED PHYSICS, 123, 205112 (2018). (DOI: 10.1063/1.5022880) (abstract)
Thermal conductivity of silicon using reverse non-equilibrium molecular dynamics, MS El-Genk and K Talaat and BJ Cowen, JOURNAL OF APPLIED PHYSICS, 123, 205104 (2018). (DOI: 10.1063/1.5030871) (abstract)
Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid, KGSH Gunawardana and XY Song, JOURNAL OF CHEMICAL PHYSICS, 148, 204506 (2018). (DOI: 10.1063/1.5021944) (abstract)
Communication: Potentials of mean force study of ionic liquid ion pair aggregation in polar covalent molecule solvents, SRP Bandlamudi and KM Benjamin, JOURNAL OF CHEMICAL PHYSICS, 148, 201101 (2018). (DOI: 10.1063/1.5028144) (abstract)
Molecular dynamics simulation of charged colloids confined between hard walls: pre-melting and pre-freezing across the BCC-fluid coexistence, M Eshraghi and J Horbach, SOFT MATTER, 14, 4141-4149 (2018). (DOI: 10.1039/c8sm00398j) (abstract)
Molecular dynamic simulation for thermal decomposition of RDX with nano-AlH3 particles, CF Li and Z Mei and FQ Zhao and SY Xu and XH Ju, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 14192-14199 (2018). (DOI: 10.1039/c8cp01621f) (abstract)
Effects of CNT size on the desalination performance of an outer-wall CNT slit membrane, EYM Ang and TY Ng and JJ Yeo and RM Lin and ZS Liu and KR Geethalakshmi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 13896-13902 (2018). (DOI: 10.1039/c8cp01191e) (abstract)
A case study of thin film stress evolution at a dissimilar material interface via molecular dynamics simulations: Gold film growth on a nickel substrate, M Al and EB Webb, NANOMATERIALS AND NANOTECHNOLOGY, 8, 1847980418778427 (2018). (DOI: 10.1177/1847980418778427) (abstract)
Indentation response of nanoporous gold from atomistic simulations, D Farkas and J Stuckner and R Umbel and B Kuhr and MJ Demkowicz, JOURNAL OF MATERIALS RESEARCH, 33, 1382-1390 (2018). (DOI: 10.1557/jmr.2018.72) (abstract)
Oil-water interfaces with surfactants: A systematic approach to determine coarse-grained model parameters, TV Vu and DV Papavassiliou, JOURNAL OF CHEMICAL PHYSICS, 148, 204704 (2018). (DOI: 10.1063/1.5022798) (abstract)
Molecular dynamics simulation of microwave heating of liquid monoethanolamine (MEA): An evaluation of existing force fields, ND Afify and MB Sweatman, JOURNAL OF CHEMICAL PHYSICS, 148, 204513 (2018). (DOI: 10.1063/1.5022585) (abstract)
A tungsten-rhenium interatomic potential for point defect studies, W Setyawan and N Gao and RJ Kurtz, JOURNAL OF APPLIED PHYSICS, 123, 205102 (2018). (DOI: 10.1063/1.5030113) (abstract)
Thermophoretically driven water droplets on graphene and boron nitride surfaces, R Rajegowda and SK Kannam and R Hartkamp and SP Sathian, NANOTECHNOLOGY, 29, 215401 (2018). (DOI: 10.1088/1361-6528/aab3a3) (abstract)
Formation of polymer-based nanoparticles and nanocomposites by plasma- assisted deposition methods, JW Abraham and A Hinz and T Strunskus and F Faupel and M Bonitz, EUROPEAN PHYSICAL JOURNAL D, 72, 92 (2018). (DOI: 10.1140/epjd/e2017-80426-9) (abstract)
Mechanochemical formation of heterogeneous diamond structures during rapid uniaxial compression in graphite, MP Kroonblaw and N Goldman, PHYSICAL REVIEW B, 97, 184106 (2018). (DOI: 10.1103/PhysRevB.97.184106) (abstract)
Molecular dynamics study on the evolution of interfacial dislocation network and mechanical properties of Ni-based single crystal superalloys, NL Li and WP Wu and K Nie, PHYSICS LETTERS A, 382, 1361-1367 (2018). (DOI: 10.1016/j.physleta.2018.03.031) (abstract)
Localization of vibrational modes leads to reduced thermal conductivity of amorphous heterostructures, A Giri and BF Donovan and PE Hopkins, PHYSICAL REVIEW MATERIALS, 2, 056002 (2018). (DOI: 10.1103/PhysRevMaterials.2.056002) (abstract)
Early Events of the Carburization of Fe Nanoparticles in Ethylene Pyrolysis: Reactive Force Field Molecular Dynamics Simulations, XY Wang and XG Xue and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 10835-10845 (2018). (DOI: 10.1021/acs.jpcc.8b01481) (abstract)
Identification of amino acids with sensitive nanoporous MoS2: towards machine learning-based prediction, AB Farimani and M Heiranian and NR Aluru, NPJ 2D MATERIALS AND APPLICATIONS, 2, 1-9 (2018). (DOI: 10.1038/s41699-018-0060-8) (abstract)
Buildup of the Solid Electrolyte Interphase on Lithium-Metal Anodes: Reactive Molecular Dynamics Study, S Bertolini and PB Balbuena, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 10783-10791 (2018). (DOI: 10.1021/acs.jpcc.8b03046) (abstract)
Reduced thermal conductivity of nanotwinned random layer structures: a promising nanostructuring towards efficient Si and Si/Ge thermoelectric materials, N Samaraweera and KL Chan and K Mithraratne, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 204006 (2018). (DOI: 10.1088/1361-6463/aaba9d) (abstract)
Graphitization of Glassy Carbon after Compression at Room Temperature, TB Shiell and DG McCulloch and DR McKenzie and MR Field and B Haberl and R Boehler and BA Cook and C de Tomas and I Suarez-Martinez and NA Marks and JE Bradby, PHYSICAL REVIEW LETTERS, 120, 215701 (2018). (DOI: 10.1103/PhysRevLett.120.215701) (abstract)
Pressure gradients fail to predict diffusio-osmosis, YW Liu and R Ganti and D Frenkel, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 205002 (2018). (DOI: 10.1088/1361-648X/aabd58) (abstract)
Concurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulations, M Heidari and R Cortes- Huerto and K Kremer and R Potestio, EUROPEAN PHYSICAL JOURNAL E, 41, 64 (2018). (DOI: 10.1140/epje/i2018-11675-x) (abstract)
Molecular dynamics simulations of liquid silica crystallization, HY Niu and PM Piaggi and M Invernizzi and M Parrinello, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 5348-5352 (2018). (DOI: 10.1073/pnas.1803919115) (abstract)
Determination of Local Structure of C-13 Selectively Labeled 47-mer Peptides as a Model for Gly-Rich Region of Nephila clavipes Dragline Silk Using a Combination of C-13 Solid-State NMR and MD Simulation, T Asakura and A Nishimura and Y Tasei, MACROMOLECULES, 51, 3608-3619 (2018). (DOI: 10.1021/acs.macromol.8b00536) (abstract)
Enhanced Ion Adsorption on Mineral Nanoparticles, TA Ho and JA Greathous and AS Lee and LJ Criscenti, LANGMUIR, 34, 5926-5934 (2018). (DOI: 10.1021/acs.langmuir.8b00680) (abstract)
Particulate Coatings via Evaporation-Induced Self-Assembly of Polydisperse Colloidal Lignin on Solid Interfaces, O Cusola and S Kivisto and S Vierros and P Batys and M Ago and BL Tardy and LG Greca and MB Roncero and M Sammalkorpi and OJ Rojas, LANGMUIR, 34, 5759-5771 (2018). (DOI: 10.1021/acs.langmuir.8b00650) (abstract)
New optimization scheme to obtain interaction potentials for oxide glasses, S Sundararaman and LP Huang and S Ispas and W Kob, JOURNAL OF CHEMICAL PHYSICS, 148, 194504 (2018). (DOI: 10.1063/1.5023707) (abstract)
Atomistic modeling of La3+ doping segregation effect on nanocrystalline yttria-stabilized zirconia, SL Zhang and HY Sha and RHR Castro and R Faller, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 13215-13223 (2018). (DOI: 10.1039/c8cp02010h) (abstract)
Virtually imprinted polymers (VIPs): understanding molecularly templated materials via molecular dynamics simulations, S Zink and FA Moura and PAD Autreto and DS Galvao and B Mizaikoff, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 13145-13152 (2018). (DOI: 10.1039/c7cp08284c) (abstract)
Self-optimized construction of transition rate matrices from accelerated atomistic simulations with Bayesian uncertainty quantification, TD Swinburne and D Perez, PHYSICAL REVIEW MATERIALS, 2, 053802 (2018). (DOI: 10.1103/PhysRevMaterials.2.053802) (abstract)
Deuterium uptake and sputtering of simultaneous lithiated, boronized, and oxidized carbon surfaces irradiated by low-energy deuterium, FJ Dominguez-Gutierrez and PS Krstic and JP Allain and F Bedoya and MM Islam and R Lotfi and ACT van Duin, JOURNAL OF APPLIED PHYSICS, 123, 195901 (2018). (DOI: 10.1063/1.5026415) (abstract)
Anisotropic frictional heating and defect generation in cyclotrimethylene-trinitramine molecular crystals, P Rajak and A Mishra and CY Sheng and S Tiwari and RK Kalia and A Nakano and P Vashishta, APPLIED PHYSICS LETTERS, 112, 211604 (2018). (DOI: 10.1063/1.5025936) (abstract)
Atomistic simulations of ion migration in sodium bismuth titanate (NBT) materials: towards superior oxide-ion conductors, HW Zhang and AHH Ramadan and RA De Souza, JOURNAL OF MATERIALS CHEMISTRY A, 6, 9116-9123 (2018). (DOI: 10.1039/c8ta02545b) (abstract)
NMR relaxometric probing of ionic liquid dynamics and diffusion under mesoscopic confinement within bacterial cellulose ionogels, CJ Smith and S Gehrke and O Holloczki and DV Wagle and MP Heitz and GA Baker, JOURNAL OF CHEMICAL PHYSICS, 148, 193845 (2018). (DOI: 10.1063/1.5016337) (abstract)
The 1-ethyl-3-methylimidazolium bis(trifluoro-methylsulfonyl)-imide ionic liquid nanodroplets on solid surfaces and in electric field: A molecular dynamics simulation study, DP Dong and JP Vatamanu and XY Wei and D Bedrov, JOURNAL OF CHEMICAL PHYSICS, 148, 193833 (2018). (DOI: 10.1063/1.5016309) (abstract)
Ionic liquids at the surface of graphite: Wettability and structure, E Bordes and L Douce and EL Quitevis and AAH Padua and MC Gomes, JOURNAL OF CHEMICAL PHYSICS, 148, 193840 (2018). (DOI: 10.1063/1.5010604) (abstract)
Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies, E Perlt and P Ray and A Hansen and F Malberg and S Grimme and B Kirchner, JOURNAL OF CHEMICAL PHYSICS, 148, 193835 (2018). (DOI: 10.1063/1.5013122) (abstract)
Nanoprobe diffusion in entangled polymer solutions: Linear vs. unconcatenated ring chains, N Nahali and A Rosa, JOURNAL OF CHEMICAL PHYSICS, 148, 194902 (2018). (DOI: 10.1063/1.5022446) (abstract)
Linear response approach to active Brownian particles in time-varying activity fields, H Merlitz and HD Vuijk and J Brader and A Sharma and JU Sommer, JOURNAL OF CHEMICAL PHYSICS, 148, 194116 (2018). (DOI: 10.1063/1.5025760) (abstract)
Simulating structure and dynamics in small droplets of 1-ethyl-3-methylimidazolium acetate, M Brehm and D Sebastiani, JOURNAL OF CHEMICAL PHYSICS, 148, 193802 (2018). (DOI: 10.1063/1.5010342) (abstract)
HMGB2 Loss upon Senescence Entry Disrupts Genomic Organization and Induces CTCF Clustering across Cell Types, A Zirkel and M Nikolic and K Sofiadis and JP Mallm and CA Brackley and H Gothe and O Drechsel and C Becker and J Altmuller and N Josipovic and T Georgomanolis and L Brant and J Franzen and M Koker and EG Gusmao and IG Costa and RT Ullrich and W Wagner and V Roukos and P Nurnberg and D Marenduzzo and K Rippe and A Papantonis, MOLECULAR CELL, 70, 730-+ (2018). (DOI: 10.1016/j.molcel.2018.03.030) (abstract)
Interplay between Polarizability and Hydrogen Bond Network of Water: Reparametrizing the Flexible Single-Point-Charge Water Model by the Nonlinear Adaptive Force Matching Approach, IS Huang and MK Tsai, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 4654-4662 (2018). (DOI: 10.1021/acs.jpca.7b12726) (abstract)
Dynamic and thermodynamic crossover scenarios in the Kob-Andersen mixture: Insights from multi-CPU and multi-GPU simulations, D Coslovich and M Ozawa and W Kob, EUROPEAN PHYSICAL JOURNAL E, 41, 62 (2018). (DOI: 10.1140/epje/i2018-11671-2) (abstract)
Mechanically Strong Polymer Sheets from Aligned Ultrahigh Molecular- Weight Polyethylene Nanocomposites, ZL Zhang and S Mogurampelly and S Percec and Y Hu and G Fiorin and ML Klein and SQ Ren, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 2652-2658 (2018). (DOI: 10.1021/acs.jpclett.8b00790) (abstract)
Shearing single crystal magnesium in the close-packed basal plane at different temperatures, M Han and LL Li and GM Zhao, PHYSICA B-CONDENSED MATTER, 537, 162-166 (2018). (DOI: 10.1016/j.physb.2018.02.027) (abstract)
Development and application of a ternary Ti-Al-N interatomic potential for Ti2AlN/TiAl composite, P Liu and XL Han and DL Sun and Q Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 745, 63-74 (2018). (DOI: 10.1016/j.jallcom.2018.02.168) (abstract)
Differential retention and release of CO2 and CH4 in kerogen nanopores: Implications for gas extraction and carbon sequestration, TA Ho and YF Wang and YL Xiong and LJ Criscenti, FUEL, 220, 1-7 (2018). (DOI: 10.1016/j.fuel.2018.01.106) (abstract)
Crystal structure prediction supported by incomplete experimental data, N Tsujimoto and D Adachi and R Akashi and S Todo and S Tsuneyuki, PHYSICAL REVIEW MATERIALS, 2, 053801 (2018). (DOI: 10.1103/PhysRevMaterials.2.053801) (abstract)
Structure and Dynamics of Stimuli-Responsive Nanoparticle Monolayers at Fluid Interfaces, SY Qin and J Kang and X Yong, LANGMUIR, 34, 5581-5591 (2018). (DOI: 10.1021/acs.langmuir.8b00809) (abstract)
Atomistic modelling of crack-inclusion interaction in graphene, MAN Dewapriya and SA Meguid and RKND Rajapakse, ENGINEERING FRACTURE MECHANICS, 195, 92-103 (2018). (DOI: 10.1016/j.engfracmech.2018.04.003) (abstract)
Molecular dynamics study of lubricant depletion by pulsed laser heating, YW Seo and A Rosenkranz and FE Talke, APPLIED SURFACE SCIENCE, 440, 73-83 (2018). (DOI: 10.1016/j.apsusc.2017.12.262) (abstract)
Shock engineering the additive manufactured graphene-metal nanocomposite with high density nanotwins and dislocations for ultra- stable mechanical properties, D Lin and M Motlag and M Saei and SY Jin and RM Rahimi and D Bahr and GJ Cheng, ACTA MATERIALIA, 150, 360-372 (2018). (DOI: 10.1016/j.actamat.2018.03.013) (abstract)
Atomistically-informed thermal glide model for edge dislocations in uranium dioxide, A Soulie and JP Crocombette and A Kraych and F Garrido and G Sattonnay and E Clouet, ACTA MATERIALIA, 150, 248-261 (2018). (DOI: 10.1016/j.actamat.2018.03.024) (abstract)
Atomic-scale simulation of structure and mechanical properties of Cu1-xAgx vertical bar Ni multilayer systems, A Gola and P Gumbsch and L Pastewka, ACTA MATERIALIA, 150, 236-247 (2018). (DOI: 10.1016/j.actamat.2018.02.046) (abstract)
Chemo-mechanical coupling in kerogen gas adsorption/desorption, TA Ho and YF Wang and LJ Criscenti, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 12390-12395 (2018). (DOI: 10.1039/c8cp01068d) (abstract)
Morphology controlled graphene-alloy nanoparticle hybrids with tunable carbon monoxide conversion to carbon dioxide, MM Devi and N Dolai and S Sreehala and YM Jaques and RSK Mishra and DS Galvao and CS Tiwary and S Sharma and K Biswas, NANOSCALE, 10, 8840-8850 (2018). (DOI: 10.1039/c7nr09688g) (abstract)
Elucidation of the atomic-scale mechanism of the anisotropic oxidation rate of 4H-SiC between the (0001) Si-face and (000(1)over-bar) C-face by using a new Si-O-C interatomic potential, S Takamoto and T Yamasaki and T Ohno and C Kaneta and A Hatano and S Izumi, JOURNAL OF APPLIED PHYSICS, 123, 185303 (2018). (DOI: 10.1063/1.5028273) (abstract)
Molecular dynamics simulations of classical sound absorption in a monatomic gas, M Ayub and AC Zander and DM Huang and BS Cazzolato and CQ Howard, JOURNAL OF SOUND AND VIBRATION, 421, 319-333 (2018). (DOI: 10.1016/j.jsv.2018.02.003) (abstract)
Mechanical properties of hollow and water-filled graphyne nanotube and carbon nanotube hybrid structure, GP Lei and YY Zhang and HT Liu and FH Song, NANOTECHNOLOGY, 29, 195702 (2018). (DOI: 10.1088/1361-6528/aab075) (abstract)
Nature of microscopic heat carriers in nanoporous silicon, A Antidormi and X Cartoixa and L Colombo, PHYSICAL REVIEW MATERIALS, 2, 056001 (2018). (DOI: 10.1103/PhysRevMaterials.2.056001) (abstract)
Reactive molecular dynamics simulations of the mechanical properties of various phosphorene allotropes, MQ Le, NANOTECHNOLOGY, 29, 195701 (2018). (DOI: 10.1088/1361-6528/aaaacf) (abstract)
Evaluating Water Reactivity at Silica Surfaces Using Reactive Potentials, TS Mahadevan and JC Du, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9875-9885 (2018). (DOI: 10.1021/acs.jpcc.7b12653) (abstract)
Grand Canonical Investigation of the Quasi Liquid Layer of Ice: Is It Liquid?, I Pickering and M Paleico and YAP Sirkin and DA Scherlis and MH Factorovich, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4880-4890 (2018). (DOI: 10.1021/acs.jpcb.8b00784) (abstract)
Two orders of magnitude reduction in silicon membrane thermal conductivity by resonance hybridizations, H Honarvar and MI Hussein, PHYSICAL REVIEW B, 97, 195413 (2018). (DOI: 10.1103/PhysRevB.97.195413) (abstract)
Thermophoretic torque in colloidal particles with mass asymmetry, J Olarte-Plata and JM Rubi and F Bresme, PHYSICAL REVIEW E, 97, 052607 (2018). (DOI: 10.1103/PhysRevE.97.052607) (abstract)
Tuning the Slide-Roll Motion Mode of Carbon Nanotubes via Hydroxyl Groups, R Li and SW Wang and Q Peng, NANOSCALE RESEARCH LETTERS, 13, 138 (2018). (DOI: 10.1186/s11671-018-2554-x) (abstract)
Melting and solidification behavior of Cu/Al and Ti/Al bimetallic core/shell nanoparticles during additive manufacturing by molecular dynamics simulation, F Rahmani and J Jeon and S Jiang and S Nouranian, JOURNAL OF NANOPARTICLE RESEARCH, 20, 133 (2018). (DOI: 10.1007/s11051-018-4237-z) (abstract)
Atomistic simulations to characterize the influence of applied strain and PKA energy on radiation damage evolution in pure aluminum, QUA Sahi and YS Kim, EUROPEAN PHYSICAL JOURNAL B, 91, 80 (2018). (DOI: 10.1140/epjb/e2018-90061-5) (abstract)
Characterizing the structure and properties of dry and wet polyethylene glycol using multi-scale simulationst, G Kacar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 12303-12311 (2018). (DOI: 10.1039/c8cp01802b) (abstract)
Electro-wetting of a nanoscale water droplet on a polar solid surface in electric field, FH Song and L Ma and J Fan and QC Chen and GP Lei and BQ Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 11987-11993 (2018). (DOI: 10.1039/c8cp00956b) (abstract)
A novel nonlinear nano-scale wear law for metallic brake pads, SP Patil and SH Chilakamarri and B Markert, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 12027-12036 (2018). (DOI: 10.1039/c8cp01061g) (abstract)
Grain boundary phases in bcc metals, T Frolov and W Setyawan and RJ Kurtz and J Marian and AR Oganov and RE Rudd and Q Zhu, NANOSCALE, 10, 8253-8268 (2018). (DOI: 10.1039/C8NR00271A) (abstract)
Compressive properties of hollow BN nanoparticles: theoretical modeling and testing using a high-resolution transmission electron microscope, KL Firestein and DG Kvashnin and AM Kovalskii and ZI Popov and PB Sorokin and DV Golberg and DV Shtansky, NANOSCALE, 10, 8099-8105 (2018). (DOI: 10.1039/c8nr00857d) (abstract)
Hollow microgels squeezed in overcrowded environments, A Scotti and M Brugnoni and AA Rudov and JE Houston and II Potemkin and W Richtering, JOURNAL OF CHEMICAL PHYSICS, 148, 174903 (2018). (DOI: 10.1063/1.5026100) (abstract)
Altering thermal transport by strained-layer epitaxy, T Majdi and S Pal and A Hafreager and S Murad and RP Sahu and IK Puri, APPLIED PHYSICS LETTERS, 112, 194101 (2018). (DOI: 10.1063/1.5022097) (abstract)
Development of non-bonded interaction parameters between graphene and water using particle swarm optimization, KK Bejagam and S Singh and SA Deshmukh, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 721-734 (2018). (DOI: 10.1002/jcc.25141) (abstract)
Study of medium range reordering by plastic deformation in Cu46Zr46Al8, JE Velasco and A Concustell and E Pineda and D Crespo, JOURNAL OF ALLOYS AND COMPOUNDS, 744, 34-40 (2018). (DOI: 10.1016/j.jallcom.2018.01.370) (abstract)
Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first-principles calculations, J Andres and AF Gouveia and L Gracia and E Longo and G Faccin and EZ da Silva and DH Pereira and MA San-Miguel, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118, e25551 (2018). (DOI: 10.1002/qua.25551) (abstract)
Modeling the free-radical polymerization of hexanediol diacrylate (HDDA): a molecular dynamics and graph theory approach, A Torres-Knoop and I Kryven and V Schamboeck and PD Iedema, SOFT MATTER, 14, 3404-3414 (2018). (DOI: 10.1039/c8sm00451j) (abstract)
Gravitational collapse of colloidal gels: non-equilibrium phase separation driven by osmotic pressure, P Padmanabhan and R Zia, SOFT MATTER, 14, 3265-3287 (2018). (DOI: 10.1039/c8sm00002f) (abstract)
Verification of experimental dynamic strength methods with atomistic ramp-release simulations, AP Moore and JL Brown and H Lim and JMD Lane, PHYSICAL REVIEW MATERIALS, 2, 053601 (2018). (DOI: 10.1103/PhysRevMaterials.2.053601) (abstract)
Langevin Dynamics with Spatial Correlations as a Model for Electron- Phonon Coupling, A Tamm and M Caro and A Caro and G Samolyuk and M Klintenberg and AA Correa, PHYSICAL REVIEW LETTERS, 120, 185501 (2018). (DOI: 10.1103/PhysRevLett.120.185501) (abstract)
Nucleation of ripplocations through atomistic modeling of surface nanoindentation in graphite, D Freiberg and MW Barsoum and GJ Tucker, PHYSICAL REVIEW MATERIALS, 2, 053602 (2018). (DOI: 10.1103/PhysRevMaterials.2.053602) (abstract)
Boundaries Control Collective Dynamics of Inertial Self-Propelled Robots, A Deblais and T Barois and T Guerin and PH Delville and R Vaudaine and JS Lintuvuori and JF Boudet and JC Baret and H Kellay, PHYSICAL REVIEW LETTERS, 120, 188002 (2018). (DOI: 10.1103/PhysRevLett.120.188002) (abstract)
Asperity-Level Origins of Transition from Mild to Severe Wear, R Aghababaei and T Brink and JF Molinari, PHYSICAL REVIEW LETTERS, 120, 186105 (2018). (DOI: 10.1103/PhysRevLett.120.186105) (abstract)
Thermal transport characterization of stanene/silicene heterobilayer and stanene bilayer nanostructures, M Noshin and AI Khan and S Subrina, NANOTECHNOLOGY, 29, 185706 (2018). (DOI: 10.1088/1361-6528/aaaf17) (abstract)
Dislocation nucleation from symmetric tilt grain boundaries in body- centered cubic vanadium, SZ Xu and YQ Su, PHYSICS LETTERS A, 382, 1185-1189 (2018). (DOI: 10.1016/j.physleta.2018.03.002) (abstract)
Nanoscale origins of creep in calcium silicate hydrates, A Morshedifard and S Masoumi and MJA Qomi, NATURE COMMUNICATIONS, 9, 1785 (2018). (DOI: 10.1038/s41467-018-04174-z) (abstract)
Molecular Dynamics Study of the Role of Water in the Carbon Dioxide Intercalation in Chloride Ions Bearing Hydrotalcite, ZN Khorshidi and M Khalkhali and H Zhang and P Choi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9507-9514 (2018). (DOI: 10.1021/acs.jpcc.8b01691) (abstract)
Molecular and Continuum Transport Perspectives on Electroosmotic Slip Flows, AT Celebi and A Beskok, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9699-9709 (2018). (DOI: 10.1021/acs.jpcc.8b02519) (abstract)
Ion Valence and Concentration Effects on the Interaction between Polystyrene Sulfonate-Modified Carbon Nanotubes in Water, P Rama and AR Bhattacharyya and R Bandyopadhyaya and AS Panwar, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9619-9631 (2018). (DOI: 10.1021/acs.jpcc.7b10467) (abstract)
Surface Energy-Mediated Multistep Pathways for Heterogeneous Ice Nucleation, C Li and X Gao and ZG Li, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9474-9479 (2018). (DOI: 10.1021/acs.jpcc.8b01358) (abstract)
Why Is Gyroid More Difficult to Nucleate from Disordered Liquids than Lamellar and Hexagonal Mesophases?, A Kumar and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4758-4770 (2018). (DOI: 10.1021/acs.jpcb.8b02381) (abstract)
A predictive model of interfacial interactions between functionalised carbon fibre surfaces cross-linked with epoxy resin, B Demir and KM Beggs and BL Fox and L Servinis and LC Henderson and TR Walsh, COMPOSITES SCIENCE AND TECHNOLOGY, 159, 127-134 (2018). (DOI: 10.1016/j.compscitech.2018.02.029) (abstract)
Hybrid 2D nanostructures for mechanical reinforcement and thermal conductivity enhancement in polymer composites, H Ribeiro and JPC Trigueiro and PS Owuor and LD Machado and CF Woellner and JJ Pedrotti and YM Jaques and S Kosolwattana and A Chipara and WM Silva and CJR Silva and DS Galvdo and N Chopra and IN Odeh and CS Tiwary and GG Silva and PM Ajayan, COMPOSITES SCIENCE AND TECHNOLOGY, 159, 103-110 (2018). (DOI: 10.1016/j.compscitech.2018.01.032) (abstract)
Atomic-level characterization and cilostazol affinity of poly(lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules, MF Matus and M Luduena and C Vilos and I Palomo and MM Mariscal, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 9, 1328-1338 (2018). (DOI: 10.3762/bjnano.9.126) (abstract)
Enhanced Electrochemical and Thermal Transport Properties of Graphene/MoS2 Heterostructures for Energy Storage: Insights from Multiscale Modeling, F Gong and ZW Ding and Y Fang and CJ Tong and DW Xia and YY Lv and B Wang and DV Papavassiliou and JX Liao and MQ Wu, ACS APPLIED MATERIALS & INTERFACES, 10, 14614-14621 (2018). (DOI: 10.1021/acsami.7b19582) (abstract)
Planar impacts on nanocrystalline SiC: a comparison of different potentials, WH Li and XH Yao and XQ Zhang, JOURNAL OF MATERIALS SCIENCE, 53, 6637-6651 (2018). (DOI: 10.1007/s10853-018-1985-1) (abstract)
On hardening silver nanocubes by high-velocity impacts: a fully atomistic molecular dynamics investigation, EF Oliveira and PAD Autreto and DS Galvo, JOURNAL OF MATERIALS SCIENCE, 53, 7486-7492 (2018). (DOI: 10.1007/s10853-018-2104-z) (abstract)
The effective stiffness of an embedded graphene in a polymeric matrix, SM Rahimian-Koloor and H Moshrefzadeh-Sani and SM Hashemianzadeh and MM Shokrieh, CURRENT APPLIED PHYSICS, 18, 559-566 (2018). (DOI: 10.1016/j.cap.2018.02.007) (abstract)
Accurate non-asymptotic thermodynamic properties of near-critical N-2 and O-2 computed from molecular dynamics simulations, J Nichele and CRA Abreu and LSD Alves and I Borges, JOURNAL OF SUPERCRITICAL FLUIDS, 135, 225-233 (2018). (DOI: 10.1016/j.supflu.2018.01.011) (abstract)
Mechanical responses of pristine and defective C3N nanosheets studied by molecular dynamics simulations, AHN Shirazi and R Abadi and M Izadifar and N Alajlan and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 147, 316-321 (2018). (DOI: 10.1016/j.commatsci.2018.01.058) (abstract)
Discovering mechanisms relevant for radiation damage evolution, BP Uberuaga and E Martinez and D Perez and AF Voter, COMPUTATIONAL MATERIALS SCIENCE, 147, 282-292 (2018). (DOI: 10.1016/j.commatsci.2018.01.052) (abstract)
Atomistic simulation of tension-compression asymmetry and its mechanism in titanium single-crystal nanopillars oriented along the 1 1 (2)over- bar 0 direction, JQ Ren and QY Sun and L Xiao and J Sun, COMPUTATIONAL MATERIALS SCIENCE, 147, 272-281 (2018). (DOI: 10.1016/j.commatsci.2018.02.029) (abstract)
Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys, D Chakraborty and A Harms and MW Ullah and WJ Weber and DS Aidhy, COMPUTATIONAL MATERIALS SCIENCE, 147, 194-203 (2018). (DOI: 10.1016/j.commatsci.2018.02.011) (abstract)
Mechanical properties of Au foams under nanoindentation, CJ Ruestes and D Schwen and EN Millan and E Aparicio and EM Bringa, COMPUTATIONAL MATERIALS SCIENCE, 147, 154-167 (2018). (DOI: 10.1016/j.commatsci.2018.02.019) (abstract)
Modelling radiation effects in solids with two-temperature molecular dynamics, R Darkins and DM Duffy, COMPUTATIONAL MATERIALS SCIENCE, 147, 145-153 (2018). (DOI: 10.1016/j.commatsci.2018.02.006) (abstract)
Shear response of grain boundary bicrystals with a stacking fault tetrahedron, LP Wu and WS Yu and SL Hu and SP Shen, COMPUTATIONAL MATERIALS SCIENCE, 147, 137-144 (2018). (DOI: 10.1016/j.commatsci.2018.02.010) (abstract)
Local lattice instability analysis on mode I crack tip in beta-SiC: Characteristics in binary covalent crystal, K Yashiro, COMPUTATIONAL MATERIALS SCIENCE, 147, 72-80 (2018). (DOI: 10.1016/j.commatsci.2018.01.047) (abstract)
Nanoindentation study of mechanical behavior and response of a single layer pristine silicene sheet using molecular dynamics simulations, J Sarkar and DK Das, COMPUTATIONAL MATERIALS SCIENCE, 147, 64-71 (2018). (DOI: 10.1016/j.commatsci.2018.01.060) (abstract)
Deformation mechanisms and slip-twin interactions in nanotwinned body- centered cubic iron by molecular dynamics simulations, X Zhao and C Lu and AK Tieu and LH Zhan and LQ Pei and MH Huang, COMPUTATIONAL MATERIALS SCIENCE, 147, 34-48 (2018). (DOI: 10.1016/j.commatsci.2018.01.054) (abstract)
Connecting interatomic potential characteristics with deformation response in FCC materials, L Smith and D Farkas, COMPUTATIONAL MATERIALS SCIENCE, 147, 18-27 (2018). (DOI: 10.1016/j.commatsci.2018.01.055) (abstract)
Si doping enhances the thermal stability of diamond-like carbon through reductions in carbon-carbon bond length disorder, J Hilbert and F Mangolini and JB McClimon and JR Lukes and RW Carpick, CARBON, 131, 72-78 (2018). (DOI: 10.1016/j.carbon.2018.01.081) (abstract)
Young's moduli of carbon materials investigated by various classical molecular dynamics schemes, F Gayk and J Ehrens and T Heitmann and P Vorndamme and A Mrugalla and J Schnack, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 99, 215-219 (2018). (DOI: 10.1016/j.physe.2018.02.009) (abstract)
Nanopores creation in boron and nitrogen doped polycrystalline graphene: A molecular dynamics study, M Izadifar and R Abadi and AHN Shirazi and N Alajlan and T Rabczuk, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 99, 24-36 (2018). (DOI: 10.1016/j.physe.2017.12.036) (abstract)
Salt concentration dependence of the mechanical properties of LiPF6/poly(propylene glycol) acrylate electrolyte at a graphitic carbon interface: A reactive molecular dynamics study, O Verners and AV Lyulin and A Simone, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 718-730 (2018). (DOI: 10.1002/polb.24584) (abstract)
Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF), R Dongol and L Wang and AN Cormack and SK Sundaram, APPLIED SURFACE SCIENCE, 439, 1103-1110 (2018). (DOI: 10.1016/j.apsusc.2017.12.180) (abstract)
Energy dissipation in soil samples during drained triaxial shearing, KJ Hanley and X Huang and C O'Sullivan, GEOTECHNIQUE, 68, 421-433 (2018). (DOI: 10.1680/jgeot.16.P.317) (abstract)
High-temperature annealing of graphite: A molecular dynamics study, A Petersen and V Gillette, JOURNAL OF NUCLEAR MATERIALS, 503, 157-163 (2018). (DOI: 10.1016/j.jnucmat.2018.03.011) (abstract)
The different distribution of enzymatic collagen cross-links found in adult and children bone result in different mechanical behavior of collagen, B Depalle and AG Duarte and IAK Fiedler and L Pujo-Menjouet and MJ Buehler and JP Berteau, BONE, 110, 107-114 (2018). (DOI: 10.1016/j.bone.2018.01.024) (abstract)
Atomic-scale mutual integrals for mixed-mode fracture: Abnormal fracture toughness of grain boundaries in graphene, NT Mai and ST Choi, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 138, 205-216 (2018). (DOI: 10.1016/j.ijsolstr.2018.01.013) (abstract)
Polymer physics predicts the effects of structural variants on chromatin architecture, S Bianco and DG Lupianez and AM Chiariello and C Annunziatella and K Kraft and R Schopflin and L Wittler and G Andrey and M Vingron and A Pombo and S Mundlos and M Nicodemi, NATURE GENETICS, 50, 662-+ (2018). (DOI: 10.1038/s41588-018-0098-8) (abstract)
Deep learning massively accelerates super-resolution localization microscopy, W Ouyang and A Aristov and M Lelek and X Hao and C Zimmer, NATURE BIOTECHNOLOGY, 36, 460-+ (2018). (DOI: 10.1038/nbt.4106) (abstract)
Introduction to the special issue on advanced molecular simulations: Methods and applications, S Sarupria, JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 17, 1802001 (2018). (DOI: 10.1142/S0219633618020017) (abstract)
Evaporation of a Liquid Droplet in the Presence of a Nanoparticle, VA Kumar and SP Sathian, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 140, 054501 (2018). (DOI: 10.1115/1.4038477) (abstract)
ReaxFF Molecular Dynamics Simulation for the Graphitization of Amorphous Carbon: A Parametric Study, KJ Li and H Zhang and GY Li and JL Zhang and M Bouhadja and ZJ Liu and AA Skelton and M Barati, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2322-2331 (2018). (DOI: 10.1021/acs.jctc.7b01296) (abstract)
The shock response of crystalline Ni with H-free and H-segregated < 1 1 0 > symmetric tilt GBs, YX Zhu and ZH Li and MS Huang and QL Xiong, COMPUTATIONAL MATERIALS SCIENCE, 147, 258-271 (2018). (DOI: 10.1016/j.commatsci.2018.02.030) (abstract)
alpha-Lipoic acid stabilized DTX/IR780 micelles for photoacoustic/fluorescence imaging guided photothermal therapy/chemotherapy of breast cancer, WT Li and JR Peng and Q Yang and LJ Chen and L Zhang and XX Chen and ZY Qian, BIOMATERIALS SCIENCE, 6, 1201-1216 (2018). (DOI: 10.1039/c8bm00096d) (abstract)
Simulations of X-ray diffraction of shock-compressed single-crystal tantalum with synchrotron undulator sources, MX Tang and YY Zhang and JC E and SN Luo, JOURNAL OF SYNCHROTRON RADIATION, 25, 748-756 (2018). (DOI: 10.1107/S160057751800499X) (abstract)
Disconnections, dislocations and generalized disclinations in grain boundary ledges, XY Sun and C Fressengeas and V Taupin and P Cordier and N Combe, INTERNATIONAL JOURNAL OF PLASTICITY, 104, 134-146 (2018). (DOI: 10.1016/j.ijplas.2018.02.003) (abstract)
Extension of coarse-grained UNRES force field to treat carbon nanotubes, AK Sieradzan and MA Mozolewska, JOURNAL OF MOLECULAR MODELING, 24, 121 (2018). (DOI: 10.1007/s00894-018-3656-1) (abstract)
Competitive adsorption and diffusion of CH4/CO2 binary mixture within shale organic nanochannels, B Liu and C Qi and TY Mai and J Zhang and KY Zhan and ZL Zhang and JY He, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 53, 329-336 (2018). (DOI: 10.1016/j.jngse.2018.02.034) (abstract)
A new contact model for the discrete element method simulation of TiO2 nanoparticle films undermechanical load, J Laube and V Baric and S Salameh and L Madler and LC Ciacchi, GRANULAR MATTER, 20, 28 (2018). (DOI: 10.1007/s10035-018-0799-9) (abstract)
Alteration of pi-Electron Distribution To Induce Deagglomeration in Oxidized Polar Aromatics and Asphaltenes in an Aged Asphalt Binder, F Pahlavan and AM Hung and M Zadshir and S Hosseinnezhad and EH Fini, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 6, 6554-6569 (2018). (DOI: 10.1021/acssuschemeng.8b00364) (abstract)
Atomistic molecular dynamics simulation study on thermomechanical properties of poly(1,3,5-trimethyl-1,3,5-trivinyl cyclotrisiloxane) dielectric insulator for soft electronics, S Yang and S Yoon and S Kwon, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 32, 2183-2189 (2018). (DOI: 10.1007/s12206-018-0427-y) (abstract)
Effect of kinetic energy and impact angle on carbon ejection from a free-standing graphene bombarded by kilo-electron-volt C-60, M Golunski and Z Postawa, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 36, 03F112 (2018). (DOI: 10.1116/1.5019732) (abstract)
Molecular Dynamics Characterization of Temperature and Pressure Effects on the Water-Methane Interface, S Mirzaeifard and P Servio and AD Rey, COLLOID AND INTERFACE SCIENCE COMMUNICATIONS, 24, 75-81 (2018). (DOI: 10.1016/j.colcom.2018.04.004) (abstract)
Comparison of Linear and Branched Molecular Structures of Two Fluorocarbon Organosilane Surfactants for the Alteration of Sandstone Wettability, I Moncayo-Riascos and BA Hoyos, ENERGY & FUELS, 32, 5701-5710 (2018). (DOI: 10.1021/acs.energyfuels.7b02870) (abstract)
Size- and temperature-dependent Young's modulus and size-dependent thermal expansion coefficient of nanowires, HL Sun and LY Chen and S Sun and TY Zhang, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 61, 687-698 (2018). (DOI: 10.1007/s11431-018-9227-8) (abstract)
Molecular Dynamic Study of Boiling Heat Transfer Over Structured Surfaces, S Mukherjee and S Datta and AK Das, JOURNAL OF HEAT TRANSFER- TRANSACTIONS OF THE ASME, 140, 054503 (2018). (DOI: 10.1115/1.4038480) (abstract)
Deterministic Phonon Transport Predictions of Thermal Conductivity in Uranium Dioxide With Xenon Impurities, JR Harter and LD Oliveira and A Truszkowska and TS Palmer and PA Greaney, JOURNAL OF HEAT TRANSFER- TRANSACTIONS OF THE ASME, 140, 051301 (2018). (DOI: 10.1115/1.4038554) (abstract)
Copper Template Design for the Synthesis of Bimetallic Copper-Rhodium Nanoshells through Galvanic Replacement, AS Preston and RA Hughes and TB Demille and S Neretina, PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION, 35, 1700420 (2018). (DOI: 10.1002/ppsc.201700420) (abstract)
Contact angle hysteresis and motion behaviors of a water nano-droplet on suspended graphene under temperature gradient, M Foroutan and SM Fatemi and F Esmaeilian and VF Naeini and M Baniassadi, PHYSICS OF FLUIDS, 30, 052101 (2018). (DOI: 10.1063/1.5021547) (abstract)
Hybrid Monte Carlo with LAMMPS, JX Guo and A Haji-Akbari and JC Palmer, JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 17, 1840002 (2018). (DOI: 10.1142/S0219633618400023) (abstract)
Wetting Behaviors of a Nano-Droplet on a Rough Solid Substrate under Perpendicular Electric Field, FH Song and L Ma and J Fan and QC Chen and LH Zhang and BQ Li, NANOMATERIALS, 8, 340 (2018). (DOI: 10.3390/nano8050340) (abstract)
Classical Polarizable Force Field to Study Hydrated Hectorite: Optimization on DFT Calculations and Validation against XRD Data, R Hande and V Ramothe and S Tesson and B Dazas and E Ferrage and B Lanson and M Salanne and B Rotenberg and V Marry, MINERALS, 8, 205 (2018). (DOI: 10.3390/min8050205) (abstract)
Transitions and Geometric Evolution of Cu-309 Nanocluster during Slow Cooling Process, PF Ji and Y Zhao and ML Wan and JN He and ML Tian and YL Song and Y Li, CRYSTALS, 8, 231 (2018). (DOI: 10.3390/cryst8050231) (abstract)
Strengthening versus Softening of Nanotwinned Copper Depending on Prestress and Twin Spacing, J Han and JP Sun and Y Han and H Zhu and L Fang, METALS, 8, 344 (2018). (DOI: 10.3390/met8050344) (abstract)
Training, memory and universal scaling in amorphous frictional granular matter, MM Bandi and HGE Hentschel and I Procaccia and S Roy and J Zylberg, EPL, 122, 38003 (2018). (DOI: 10.1209/0295-5075/122/38003) (abstract)
Transport Properties of Fe2SiO4 Melt at High Pressure From Classical Molecular Dynamics: Implications for the Lifetime of the Magma Ocean, YC Sun and HQ Zhou and K Yin and MQ Zhao and SJ Xu and XC Lu, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 123, 3667-3679 (2018). (DOI: 10.1029/2018JB015452) (abstract)
Statistical Properties of a Polymer Chain in the Environment with Low Concentration of Nanoparticles, DA Tsehay and MB Luo, ACTA PHYSICA POLONICA A, 133, 1274-1280 (2018). (DOI: 10.12693/APhysPolA.133.1274) (abstract)
Controlling DNA translocation speed through graphene nanopores via plasmonic fields, B Fotouhi and V Ahmadi and M Abasifard, SCIENTIA IRANICA, 25, 1849-1856 (2018). (DOI: 10.24200/sci.2018.20419) (abstract)
Investigation into thermally activated migration of fullerene-based nanocars, A Nemati and A Meghdari and HN Pishkenari and S Sohrabpour, SCIENTIA IRANICA, 25, 1835-1848 (2018). (DOI: 10.24200/sci.2018.20321) (abstract)
Molecular Dynamics Study of the Formation of Solid Al-C Nanocomposites, AE Galashev and OR Rakhmanova and LA Elshina, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 12, 403-411 (2018). (DOI: 10.1134/S1990793118030247) (abstract)
Synergistic wear-corrosion analysis and modelling of nanocomposite coatings, MH Nazir and ZA Khan and A Saeed and A Siddaiah and PL Menezes, TRIBOLOGY INTERNATIONAL, 121, 30-44 (2018). (DOI: 10.1016/j.triboint.2018.01.027) (abstract)
Hydroxyl-functionalized amphiphilic triblock copolyesters made of tartaric and lactic acids: Synthesis and nanoparticle formation, E Zakharova and AM de Ilarduya and S Leon and S Munoz-Guerra, REACTIVE & FUNCTIONAL POLYMERS, 126, 52-62 (2018). (DOI: 10.1016/j.reactfunctpolym.2018.03.007) (abstract)
Coarse-Grained Simulations of Aqueous Thermoresponsive Polyethers, B Raubenolt and G Gyawali and WW Tang and KS Wong and SW Rick, POLYMERS, 10, 475 (2018). (DOI: 10.3390/polym10050475) (abstract)
Atomic Scale Simulation on the Anti-Pressure and Friction Reduction Mechanisms of MoS2 Monolayer, Y Liu and YH Liu and TB Ma and JB Luo, MATERIALS, 11, 683 (2018). (DOI: 10.3390/ma11050683) (abstract)
Dissipative Particle Dynamics Study of SWCNT Reinforced Natural Rubber Composite System: An Important Role of Self-Avoiding Model on Mechanical Properties, R Ketkaew and Y Tantirungrotechai, MACROMOLECULAR THEORY AND SIMULATIONS, 27, 1700093 (2018). (DOI: 10.1002/mats.201700093) (abstract)
Crystallization of supercooled liquid and amorphous silicene, NT Long and HA Huy and TQ Tuan and OK Le and VV Hoang and NH Giang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 487, 87-95 (2018). (DOI: 10.1016/j.jnoncrysol.2018.02.024) (abstract)
Orientation and strain rate dependent tensile behavior of single crystal titanium nanowires by molecular dynamics simulations, L Chang and CY Zhou and HX Liu and J Li and XH He, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 34, 864-877 (2018). (DOI: 10.1016/j.jmst.2017.03.011) (abstract)
Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics, SH Jamali and L Wolff and TM Becker and A Bardow and TJH Vlugt and OA Moultos, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2667-2677 (2018). (DOI: 10.1021/acs.jctc.8b00170) (abstract)
The stability of hollow nanoparticles and the simulation temperature ramp, PN Reyes and FJ Valencia and H Vega and C Ruestes and J Rogan and JA Valdivia and M Kiwi, INORGANIC CHEMISTRY FRONTIERS, 5, 1139-1144 (2018). (DOI: 10.1039/c7qi00822h) (abstract)
High intrinsic dissipation of graphyne nanotubes, K Duan and YJ Li and L Li and YJ Hu and XL Wang, EPL, 122, 46001 (2018). (DOI: 10.1209/0295-5075/122/46001) (abstract)
Formation of Dislocations and Twins As a Result of Uniaxial Compression of Magnesium Single Crystals: Molecular Dynamics Simulation, AM Vlasova and AY Nikonov, CRYSTALLOGRAPHY REPORTS, 63, 331-338 (2018). (DOI: 10.1134/S1063774518030318) (abstract)
Configurational thermodynamics of C in body-centered cubic/tetragonal Fe: A combined computational study, JY Yan and AV Ruban, COMPUTATIONAL MATERIALS SCIENCE, 147, 293-303 (2018). (DOI: 10.1016/j.commatsci.2018.02.024) (abstract)
Large-scale atomistic simulations of CNT-reinforced thermoplastic polymers, AR Alian and SA Meguid, COMPOSITE STRUCTURES, 191, 221-230 (2018). (DOI: 10.1016/j.compstruct.2018.02.056) (abstract)
Effects of cell irregularity on the thermal conductivity of carbon honeycombs, J Zhang, CARBON, 131, 127-136 (2018). (DOI: 10.1016/j.carbon.2018.01.097) (abstract)
Nano-architected metamaterials: Carbon nanotube-based nanotrusses, CY Zhang and A Akbarzadeh and W Kang and JX Wang and A Mirabolghasemi, CARBON, 131, 38-46 (2018). (DOI: 10.1016/j.carbon.2018.01.082) (abstract)
Superplastic Creep of Metal Nanowires from Rate-Dependent Plasticity Transition, WW Tao and PH Cao and HS Park, ACS NANO, 12, 4984-4992 (2018). (DOI: 10.1021/acsnano.8b02199) (abstract)
Study on the structural transition of CoNi nanoclusters using molecular dynamics simulations, JH Xia and XM Gao, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850133 (2018). (DOI: 10.1142/S0217979218501333) (abstract)
Scale Effects on the Ballistic Penetration of Graphene Sheets, RA Bizao and LD Machado and JM de Sousa and NM Pugno and DS Galvao, SCIENTIFIC REPORTS, 8, 6750 (2018). (DOI: 10.1038/s41598-018-25050-2) (abstract)
Insight on the mechanism of sulfate attacking on the cement paste with granulated blast furnace slag: An experimental and molecular dynamics study, QJ Ding and J Yang and DS Hou and GZ Zhang, CONSTRUCTION AND BUILDING MATERIALS, 169, 601-611 (2018). (DOI: 10.1016/j.conbuildmat.2018.02.148) (abstract)
Role of internal motions and molecular geometry on the NMR relaxation of hydrocarbons, PM Singer and D Asthagiri and Z Chen and AV Parambathu and GJ Hirasaki and WG Chapman, JOURNAL OF CHEMICAL PHYSICS, 148, 164507 (2018). (DOI: 10.1063/1.5023240) (abstract)
Towards optimised drug delivery: structure and composition of testosterone enanthate in sodium dodecyl sulfate monolayers, Y Saaka and DT Allen and Y Luangwitchajaroen and YA Shao and RA Campbell and CD Lorenz and MJ Lawrence, SOFT MATTER, 14, 3135-3150 (2018). (DOI: 10.1039/c7sm01893b) (abstract)
Stable micelles based on a mixture of coiled-coils: the role of different oligomeric states, D Ma and S Keten, NANOSCALE, 10, 7589-7596 (2018). (DOI: 10.1039/c7nr09695j) (abstract)
Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations, H Yang and E Goudeli and CJ Hogan, JOURNAL OF CHEMICAL PHYSICS, 148, 164304 (2018). (DOI: 10.1063/1.5026689) (abstract)
Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods, JA Stewart and G Brookman and P Price and M Franco and W Ji and K Hattar and R Dingreville, JOURNAL OF APPLIED PHYSICS, 123, 165902 (2018). (DOI: 10.1063/1.5022471) (abstract)
Forces, energetics, and dynamics of conjugated-carbon ring tethers adhered to CNTs: a computational investigation, N Filla and R Ramasamy and XQ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 11327-11335 (2018). (DOI: 10.1039/c8cp00598b) (abstract)
Self-assembly of hairy disks in two dimensions - insights from molecular simulations, M Borowko and W Rzysko and S Sokolowski and T Staszewski, SOFT MATTER, 14, 3115-3126 (2018). (DOI: 10.1039/c8sm00213d) (abstract)
Thermal conductivity of ice polymorphs: a computational study, I Iriarte-Carretero and MA Gonzalez and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 11028-11036 (2018). (DOI: 10.1039/c8cp01272e) (abstract)
Thermodynamic and transport properties of nitrogen fluid: Molecular theory and computer simulations, AE Nasrabad and R Laghaei, CHEMICAL PHYSICS, 506, 36-44 (2018). (DOI: 10.1016/j.chemphys.2018.03.026) (abstract)
Responses of Core-Shell Al/Al2O3 Nanoparticles to Heating: ReaxFF Molecular Dynamics Simulations, HD Zeng and XL Cheng and CY Zhang and ZP Lu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9191-9197 (2018). (DOI: 10.1021/acs.jpcc.8b01088) (abstract)
Extremely Low Thermal Conductivity of Polycrystalline Silicene, YF Gao and YG Zhou and XL Zhang and M Hu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9220-9228 (2018). (DOI: 10.1021/acs.jpcc.8b01466) (abstract)
Characterizing the Hydrophobicity of Surfaces Using the Dynamics of Interfacial Water Molecules, S Bekele and M Tsige, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9015-9020 (2018). (DOI: 10.1021/acs.jpcc.8b01353) (abstract)
Molecular and Kinetic Models for High-Rate Thermal Degradation of Polyethylene, JMD Lane and NW Moore, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 3962-3970 (2018). (DOI: 10.1021/acs.jpca.7b11180) (abstract)
Lowest-Energy Crystalline Polymorphs of P3HT, A Zhugayevych and O Mazaleva and A Naumov and S Tretiak, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9141-9151 (2018). (DOI: 10.1021/acs.jpcc.7b11271) (abstract)
Effects of Water on Mica-Ionic Liquid Interfaces, F Zhang and C Fang and R Qiao, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9035-9045 (2018). (DOI: 10.1021/acs.jpcc.8b01405) (abstract)
Structure and Dynamics of Solvated Polymers near a Silica Surface: On the Different Roles Played by Solvent, E Perrin and M Schoen and FX Coudert and A Boutin, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4573-4582 (2018). (DOI: 10.1021/acs.jpcb.7b11753) (abstract)
Phase equilibrium of a quaternary system: Methanol, ethylene, water and hydrogen peroxide, ZX Wang and BB Laird, FLUID PHASE EQUILIBRIA, 462, 25-30 (2018). (DOI: 10.1016/j.fluid.2018.01.010) (abstract)
Self-assembly of rarely polymer-grafted nanoparticles in dilute solutions and on a surface: From non-spherical vesicles to graphene-like sheets, VS Kravchenko and II Potemkin, POLYMER, 142, 23-32 (2018). (DOI: 10.1016/j.polymer.2018.03.019) (abstract)
Electrostrictive behavior of confined water subjected to GPa pressure, BRH de Aquino and H Ghorbanfekr-Kalashami and M Neek-Amal and FM Peeters, PHYSICAL REVIEW B, 97, 144111 (2018). (DOI: 10.1103/PhysRevB.97.144111) (abstract)
On the Generalized Thermal Conductance Characterizations of Mixed One- Dimensional Two-Dimensional van der Waals Heterostructures and Their Implication for Pressure Sensors, Y Gao and BX Xu, ACS APPLIED MATERIALS & INTERFACES, 10, 14221-14229 (2018). (DOI: 10.1021/acsami.8b03752) (abstract)
Ergodicity breaking dynamics of arch collapse, C Merrigan and SK Birwa and S Tewari and B Chakraborty, PHYSICAL REVIEW E, 97, 040901 (2018). (DOI: 10.1103/PhysRevE.97.040901) (abstract)
Temperature-dependent layer breathing modes in two-dimensional materials, I Maity and PK Maiti and M Jain, PHYSICAL REVIEW B, 97, 161406 (2018). (DOI: 10.1103/PhysRevB.97.161406) (abstract)
Crater function moments: Role of implanted noble gas atoms, G Hobler and D Maciazek and Z Postawa, PHYSICAL REVIEW B, 97, 155307 (2018). (DOI: 10.1103/PhysRevB.97.155307) (abstract)
pyPRISM: A Computational Tool for Liquid-State Theory Calculations of Macromolecular Materials, TB Martin and TE Gartner and RL Jones and CR Snyder and A Jayaraman, MACROMOLECULES, 51, 2906-2922 (2018). (DOI: 10.1021/acs.macromol.8b00011) (abstract)
Heterogeneous Rouse Model Predicts Polymer Chain Translational Normal Mode Decoupling, JH Hung and JH Mangalara and DS Simmons, MACROMOLECULES, 51, 2887-2898 (2018). (DOI: 10.1021/acs.macromol.8b00135) (abstract)
Crystal Structures, Local Atomic Environments, and Ion Diffusion Mechanisms of Scandium-Substituted Sodium Superionic Conductor (NASICON) Solid Electrolytes, Y Deng and C Eames and LHB Nguyen and O Pecher and KJ Griffith and M Courty and B Fleutot and JN Chotard and CP Grey and MS Islam and C Masquelier, CHEMISTRY OF MATERIALS, 30, 2618-2630 (2018). (DOI: 10.1021/acs.chemmater.7b05237) (abstract)
Optimizing Ion Transport in Polyether-Based Electrolytes for Lithium Batteries, Q Zheng and DM Pesko and BM Savoie and K Timachova and AL Hasan and MC Smith and TF Miller and GW Coates and NP Balsara, MACROMOLECULES, 51, 2847-2858 (2018). (DOI: 10.1021/acs.macromol.7b02706) (abstract)
Molecular dynamics modeling framework for overcoming nanoshape retention limits of imprint lithography, A Cherala and SV Sreenivasan, MICROSYSTEMS & NANOENGINEERING, 4, 3 (2018). (DOI: 10.1038/s41378-018-0007-4) (abstract)
Migration mechanisms of a faceted grain boundary, R Hadian and B Grabowski and MW Finnis and J Neugebauer, PHYSICAL REVIEW MATERIALS, 2, 043601 (2018). (DOI: 10.1103/PhysRevMaterials.2.043601) (abstract)
Molecular dynamics study of mesophase transitions upon annealing of imidazolium-based ionic liquids with long-alkyl chains, HL Peng and M Kubo and H Shiba, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 9796-9805 (2018). (DOI: 10.1039/c8cp00698a) (abstract)
Anisotropic vacancy-mediated phonon mode softening in Sm and Gd doped ceria, DH Jung and JH Lee and ME Kilic and A Soon, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 10048-10059 (2018). (DOI: 10.1039/c8cp00559a) (abstract)
Water transport confined in graphene oxide channels through the rarefied effect, B Chen and HF Jiang and X Liu and XJ Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 9780-9786 (2018). (DOI: 10.1039/c7cp08281a) (abstract)
Effectively parameterizing dissipative particle dynamics using COSMO- SAC: A partition coefficient study, J Saathoff, JOURNAL OF CHEMICAL PHYSICS, 148, 154102 (2018). (DOI: 10.1063/1.5019952) (abstract)
Nanomechanical resonators based on group IV element monolayers, JD He and JS Sun and JW Jiang, NANOTECHNOLOGY, 29, 165503 (2018). (DOI: 10.1088/1361-6528/aaae55) (abstract)
Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures, UR Pedersen and TB Schroder and JC Dyre, PHYSICAL REVIEW LETTERS, 120, 165501 (2018). (DOI: 10.1103/PhysRevLett.120.165501) (abstract)
Twinning to slip transition in ultrathin BCC Fe nanowires, G Sainath and BK Choudhary, PHYSICS LETTERS A, 382, 1047-1051 (2018). (DOI: 10.1016/j.physleta.2018.02.007) (abstract)
Effect of Salt Concentration on Properties of Lithium Ion Battery Electrolytes: A Molecular Dynamics Study, B Ravikumar and M Mynam and B Rai, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 8173-8181 (2018). (DOI: 10.1021/acs.jpcc.8b02072) (abstract)
Vapor nucleation paths in lyophobic nanopores, A Tinti and A Giacomello and CM Casciola, EUROPEAN PHYSICAL JOURNAL E, 41, 52 (2018). (DOI: 10.1140/epje/i2018-11658-y) (abstract)
Toward Controlled Morphology of FeCu Nanoparticles: Cu Concentration and Size Effects, J Rojas-Nunez and RI Gonzalez and EM Bringa and S Allende and P Sepulveda and N Arancibia-Miranda and SE Baltazar, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 8528-8534 (2018). (DOI: 10.1021/acs.jpcc.7b11556) (abstract)
Nucleation of Aqueous Salt Solutions on Solid Surfaces, AK Metya and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 8277-8287 (2018). (DOI: 10.1021/acs.jpcc.7b12495) (abstract)
Polarization Effects in Binary BMIM+BF4-/1,2-Dichloroethane, Acetone, Acetonitrile, and Water Electrolytes, JG McDaniel, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4345-4355 (2018). (DOI: 10.1021/acs.jpcb.8b01714) (abstract)
Understanding Fast and Robust Thermo-osmotic Flows through Carbon Nanotube Membranes: Thermodynamics Meets Hydrodynamics, L Fu and S Merabia and L Joly, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 2086-2092 (2018). (DOI: 10.1021/acs.jpclett.8b00703) (abstract)
Enhanced CO2 Adsorption and Separation in Ionic-Liquid-Impregnated Mesoporous Silica MCM-41: A Molecular Simulation Study, K Kumar and A Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 8216-8227 (2018). (DOI: 10.1021/acs.jpcc.7b11529) (abstract)
Ideal versus real: simulated annealing of experimentally derived and geometric platinum nanoparticles, T Ellaby and J Aarons and A Varambhia and L Jones and P Nellist and D Ozkaya and M Sarwar and D Thompsett and CK Skylaris, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 155301 (2018). (DOI: 10.1088/1361-648X/aab251) (abstract)
Anisotropic thermal conductivity in carbon honeycomb, XK Chen and J Liu and D Du and ZX Xie and KQ Chen, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 155702 (2018). (DOI: 10.1088/1361-648X/aab38d) (abstract)
Growth Mechanism and Origin of High sp(3) Content in Tetrahedral Amorphous Carbon, MA Caro and VL Deringer and J Koskinen and T Laurila and G Csanyi, PHYSICAL REVIEW LETTERS, 120, 166101 (2018). (DOI: 10.1103/PhysRevLett.120.166101) (abstract)
Nanomanufacturing of silicon surface with a single atomic layer precision via mechanochemical reactions, L Chen and JL Wen and P Zhang and BJ Yu and C Chen and TB Ma and XC Lu and SH Kim and LM Qian, NATURE COMMUNICATIONS, 9, 1542 (2018). (DOI: 10.1038/s41467-018-03930-5) (abstract)
Inhomogeneity of block copolymers at the interface of an immiscible polymer blend, JH Ryu and Y Kim and WB Lee, PHYSICAL REVIEW E, 97, 042502 (2018). (DOI: 10.1103/PhysRevE.97.042502) (abstract)
Effect of Length, Diameter, Chirality, Deformation, and Strain on Contact Thermal Conductance Between Single-Wall Carbon Nanotubes, V Varshney and J Lee and JS Brown and BL Farmer and AA Voevodin and AK Roy, FRONTIERS IN MATERIALS, 5, 17 (2018). (DOI: 10.3389/fmats.2018.00017) (abstract)
A significant reduction of ice adhesion on nanostructured surfaces that consist of an array of single-walled carbon nanotubes: A molecular dynamics simulation study, LY Bao and ZY Huang and NV Priezjev and SQ Chen and K Luo and HB Hu, APPLIED SURFACE SCIENCE, 437, 202-208 (2018). (DOI: 10.1016/j.apsusc.2017.12.096) (abstract)
Statistical analysis of dimer formation in supersaturated metal vapor based on molecular dynamics simulation, AE Korenchenko and AG Vorontsov and BR Gelchinski and GP Sannikov, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 496, 147-155 (2018). (DOI: 10.1016/j.physa.2017.12.083) (abstract)
Stochastic characteristics and Second Law violations of atomic fluids in Couette flow, BV Raghavan and P Karimi and M Ostoja-Starzewski, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 496, 90-107 (2018). (DOI: 10.1016/j.physa.2017.11.007) (abstract)
Implementation of metal-friendly EAM/FS-type semi-empirical potentials in HOOMD-blue: AGPU-accelerated molecular dynamics software, L Yang and F Zhang and CZ Wang and KM Ho and A Travesset, JOURNAL OF COMPUTATIONAL PHYSICS, 359, 352-360 (2018). (DOI: 10.1016/j.jcp.2018.01.015) (abstract)
An open-source code to generate carbon nanotube/graphene junctions, H Zhang and ZC Ren and C Ye and YL Dong, COMPUTATIONAL MATERIALS SCIENCE, 146, 143-149 (2018). (DOI: 10.1016/j.commatsci.2018.01.020) (abstract)
Anharmonicity of vibrational modes in fullerenes, HJ Wang and MS Daw, COMPUTATIONAL MATERIALS SCIENCE, 146, 70-72 (2018). (DOI: 10.1016/j.commatsci.2018.01.028) (abstract)
Hydrogen retention in lithium and lithium oxide films, L Buzi and Y Yang and FJ Dominguez-Gutierrez and AO Nelson and M Hofman and PS Krstic and R Kaita and BE Koel, JOURNAL OF NUCLEAR MATERIALS, 502, 161-168 (2018). (DOI: 10.1016/j.jnucmat.2018.02.010) (abstract)
Atomistic modeling of capillary-driven grain boundary motion in Cu-Ta alloys, RK Koju and KA Darling and KN Solanki and Y Mishin, ACTA MATERIALIA, 148, 311-319 (2018). (DOI: 10.1016/j.actamat.2018.01.027) (abstract)
Epitaxial growth of the intermetallic compound NiAl on low-index Ni surfaces in Ni/A1 reactive multilayer nanofoils, F Baras and O Politano, ACTA MATERIALIA, 148, 133-146 (2018). (DOI: 10.1016/j.actamat.2018.01.035) (abstract)
Direct measurement of the maximum pinning force during particle-grain boundary interaction via molecular dynamics simulations, J Zhou and WL Li and BB Zhao and FZ Ren, ACTA MATERIALIA, 148, 1-8 (2018). (DOI: 10.1016/j.actamat.2018.01.057) (abstract)
Simple data and workflow management with the signac framework, CS Adorf and PM Dodd and V Ramasubramani and SC Glotzer, COMPUTATIONAL MATERIALS SCIENCE, 146, 220-229 (2018). (DOI: 10.1016/j.commatsci.2018.01.035) (abstract)
Molecular dynamics study of the role of symmetric tilt grain boundaries on the helium distribution in nickel, E Torres and J Pencer, JOURNAL OF NUCLEAR MATERIALS, 502, 86-94 (2018). (DOI: 10.1016/j.jnucmat.2018.01.046) (abstract)
Interaction of NaOH solutions with silica surfaces, JM Rimsza and RE Jones and LJ Criscenti, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 516, 128-137 (2018). (DOI: 10.1016/j.jcis.2018.01.049) (abstract)
Migration barriers for surface diffusion on a rigid lattice: Challenges and solutions, E Baibuz and S Vigonski and J Lahtinen and JL Zhao and V Jansson and V Zadin and F Djurabekova, COMPUTATIONAL MATERIALS SCIENCE, 146, 287-302 (2018). (DOI: 10.1016/j.commatsci.2017.12.054) (abstract)
Effect of hydrogen on the collective behavior of dislocations in the case of nanoindentation, K Zhao and JY He and AE Mayer and ZL Zhang, ACTA MATERIALIA, 148, 18-27 (2018). (DOI: 10.1016/j.actamat.2018.01.053) (abstract)
Dynamics of a network fluid within the liquid-gas coexistence region, CS Dias and JM Tavares and NAM Araujo and MMT da Gama, SOFT MATTER, 14, 2744-2750 (2018). (DOI: 10.1039/c7sm01996c) (abstract)
Static and dynamic properties of a semiflexible polymer in a crowded environment with randomly distributed immobile nanoparticles, DA Tsehay and MB Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 9582-9590 (2018). (DOI: 10.1039/c7cp08341f) (abstract)
Cs-137 immobilization in C-S-H gel nanopores, E Duque-Redondo and Y Kazuo and I Lopez-Arbeloa and H Manzano, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 9289-9297 (2018). (DOI: 10.1039/c8cp00654g) (abstract)
2D carbon sheets with negative Gaussian curvature assembled from pentagonal carbon nanoflakes, CZ Zhang and FQ Wang and JB Yu and S Gong and XY Li and Q Sun, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 9123-9129 (2018). (DOI: 10.1039/c8cp00263k) (abstract)
"Trampoline" ejection of organic molecules from graphene and graphite via keV cluster ions impacts, SV Verkhoturov and M Golunski and DS Verkhoturov and S Geng and Z Postawa and EA Schweikert, JOURNAL OF CHEMICAL PHYSICS, 148, 144309 (2018). (DOI: 10.1063/1.5021352) (abstract)
Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams, NP Schieber and EC Dybeck and MR Shirts, JOURNAL OF CHEMICAL PHYSICS, 148, 144104 (2018). (DOI: 10.1063/1.5013273) (abstract)
Empirical potential for molecular simulation of graphene nanoplatelets, AJ Bourque and GC Rutledge, JOURNAL OF CHEMICAL PHYSICS, 148, 144709 (2018). (DOI: 10.1063/1.5023117) (abstract)
Spontaneous rolling-up and assembly of graphene designed by using defects, Y Wang and ZS Liu, NANOSCALE, 10, 6487-6495 (2018). (DOI: 10.1039/c8nr00286j) (abstract)
Atomic-scale sliding friction on a contaminated surface, WG Ouyang and AS de Wijn and M Urbakh, NANOSCALE, 10, 6375-6381 (2018). (DOI: 10.1039/c7nr09530a) (abstract)
PyCAC: The concurrent atomistic-continuum simulation environment, SZ Xu and TG Payne and H Chen and YC Liu and LM Xiong and YP Chen and DL McDowell, JOURNAL OF MATERIALS RESEARCH, 33, 857-871 (2018). (DOI: 10.1557/jmr.2018.8) (abstract)
Speculation and replication in temperature accelerated dynamics, RJ Zamora and D Perez and AF Voter, JOURNAL OF MATERIALS RESEARCH, 33, 823-834 (2018). (DOI: 10.1557/jmr.2018.17) (abstract)
Long-time molecular dynamics simulations on massively parallel platforms: A comparison of parallel replica dynamics and parallel trajectory splicing, D Perez and R Huang and AF Voter, JOURNAL OF MATERIALS RESEARCH, 33, 813-822 (2018). (DOI: 10.1557/jmr.2017.456) (abstract)
Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase, WW Zhang and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4083-4092 (2018). (DOI: 10.1021/acs.jpcb.8b01127) (abstract)
In-Plane Heterostructures Enable Internal Stress Assisted Strain Engineering in 2D Materials, F Liu and TC Wang and QH Tang, SMALL, 14, 1703512 (2018). (DOI: 10.1002/smll.201703512) (abstract)
A Bayesian approach to modelling the impact of hydrodynamic shear stress on biofilm deformation, OK Oyebamiji and DJ Wilkinson and PG Jayathilake and SP Rushton and B Bridgens and BW Li and P Zuliani, PLOS ONE, 13, e0195484 (2018). (DOI: 10.1371/journal.pone.0195484) (abstract)
How Do Different Liquid Metal Films Coalesce on Carbon Substrates?, XF Zhang and T Li and YF Li and YR Duan and H Li, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 7702-7711 (2018). (DOI: 10.1021/acs.jpcc.7b12756) (abstract)
Molecular Facts on the Structure and Dynamics of Electrolyte Species in Cu-CI Cycle for Hydrogen Generation: An Insight from Molecular Dynamic Simulations, P Sahu and SM Ali and KT Shenoy and S Mohan, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4115-4130 (2018). (DOI: 10.1021/acs.jpcb.8b01650) (abstract)
Ab lnitio Force Fields for Organic Anions: Properties of BMIMTFSI, BMIMFSI, and BMIMOTf Ionic Liquids, JG McDaniel and CY Son and A Yethiraj, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4101-4114 (2018). (DOI: 10.1021/acs.jpcb.8b01221) (abstract)
Graphene Helicoid: Distinct Properties Promote Application of Graphene Related Materials in Thermal Management, HF Zhan and G Zhang and CH Yang and YT Gu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 7605-7612 (2018). (DOI: 10.1021/acs.jpcc.8b00868) (abstract)
Dynamical, structural and chemical heterogeneities in a binary metallic glass-forming liquid, F Puosi and N Jakse and A Pasturel, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 145701 (2018). (DOI: 10.1088/1361-648X/aab110) (abstract)
Ice-Nucleating and Antifreeze Proteins Recognize Ice through a Diversity of Anchored Clathrate and Ice-like Motifs, A Hudait and N Odendahl and YQ Qiu and F Paesani and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 4905-4912 (2018). (DOI: 10.1021/jacs.8b01246) (abstract)
Perturbations of Native Membrane Protein Structure in Alkyl Phosphocholine Detergents: A Critical Assessment of NMR and Biophysical Studies, C Chipot and F Dehez and JR Schnell and N Zitzmann and E Pebay-Peyroula and LJ Catoire and B Miroux and ERS Kunji and G Veglia and TA Cross and P Schanda, CHEMICAL REVIEWS, 118, 3559-3607 (2018). (DOI: 10.1021/acs.chemrev.7b00570) (abstract)
Origin and Control of Polyacrylonitrile Alignments on Carbon Nanotubes and Graphene Nanoribbons, J Lee and JI Choi and AE Cho and S Kumar and SS Jang and YH Kim, ADVANCED FUNCTIONAL MATERIALS, 28, 1706970 (2018). (DOI: 10.1002/adfm.201706970) (abstract)
Thermal Properties and Segmental Dynamics of Polymer Melt Chains Adsorbed on Solid Surfaces, NS Jiang and M Sen and MK Endoh and T Koga and E Langhammer and P Bjoorn and M Tsige, LANGMUIR, 34, 4199-4209 (2018). (DOI: 10.1021/acs.langmuir.8b00122) (abstract)
Thermal Transport in Interpenetrated Metal-Organic Frameworks, KB Sezginel and PA Asinger and H Babaei and CE Wilmer, CHEMISTRY OF MATERIALS, 30, 2281-2286 (2018). (DOI: 10.1021/acs.chemmater.7b05015) (abstract)
Swelling of a Responsive Network within Different Constraints in Multi- Thermosensitive Microgels, M Brugnoni and A Scotti and AA Rudov and APH Gelissen and T Caumanns and A Radulescu and T Eckert and A Pich and II Potemkin and W Richtering, MACROMOLECULES, 51, 2662-2671 (2018). (DOI: 10.1021/acs.macromol.7b02722) (abstract)
Mechanical and Viscoelastic Properties of Polymer-Grafted Nanorod Composites from Molecular Dynamics Simulation, JX Shen and X Li and LQ Zhang and XS Lin and HD Li and XJ Shen and V Ganesan and J Liu, MACROMOLECULES, 51, 2641-2652 (2018). (DOI: 10.1021/acs.macromol.8b00183) (abstract)
Local structural mechanism for frozen-in dynamics in metallic glasses, XJ Liu and SD Wang and H Wang and Y Wu and CT Liu and M Li and ZP Lu, PHYSICAL REVIEW B, 97, 134107 (2018). (DOI: 10.1103/PhysRevB.97.134107) (abstract)
Thermal conductivity of pillared graphene-epoxy nanocomposites using molecular dynamics, A Lakshmanan and S Srivastava and A Ramazani and V Sundararaghavan, APPLIED PHYSICS LETTERS, 112, 151902 (2018). (DOI: 10.1063/1.5022755) (abstract)
Reactive force-field molecular dynamics study on graphene oxide reinforced cement composite: functional group de-protonation, interfacial bonding and strengthening mechanism, DS Hou and TJ Yang and JH Tang and SC Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8773-8789 (2018). (DOI: 10.1039/c8cp00006a) (abstract)
Insight into fast ion migration kinetics of a new hybrid single Li-ion conductor based on aluminate complexes for solid-state Li-ion batteries, YC Feng and R Tan and Y Zhao and RT Gao and LY Yang and JL Yang and H Li and GF Zhou and HB Chen and F Pan, NANOSCALE, 10, 5975-5984 (2018). (DOI: 10.1039/c8nr00573g) (abstract)
nnnEffects of thermal shrinkage temperatures and comonomers on thermal shrinkage of uniaxially-stretched PET copolymer films: a molecular dynamics simulation approach, KC Kim and SS Jang, NEW JOURNAL OF CHEMISTRY, 42, 4991-4997 (2018). (DOI: 10.1039/c7nj05087a) (abstract)
Effect of wetting on nucleation and growth of D-2 in confinement, LA Zepeda-Ruiz and B Sadigh and SJ Shin and BJ Kozioziemski and AA Chernov, JOURNAL OF CHEMICAL PHYSICS, 148, 134708 (2018). (DOI: 10.1063/1.5020068) (abstract)
On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solution, NH Rhys and MA Al-Badri and RM Ziolek and RJ Gillams and LE Collins and MJ Lawrence and CD Lorenz and SE McLain, JOURNAL OF CHEMICAL PHYSICS, 148, 135102 (2018). (DOI: 10.1063/1.5024850) (abstract)
Expanding the calculation of activation volumes: Self-diffusion in liquid water, ZA Piskulich and OO Mesele and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 148, 134105 (2018). (DOI: 10.1063/1.5023420) (abstract)
Thermal-mechanical coupling effect on initial stage oxidation of Si(100) surface, Y Sun and YL Liu and XF Chen and Z Zhai and S Izumi, JOURNAL OF APPLIED PHYSICS, 123, 135104 (2018). (DOI: 10.1063/1.5006558) (abstract)
A comprehensive analysis about thermal conductivity of multi-layer graphene with N-doping, -CH3 group, and single vacancy, C Si and L Li and G Lu and BY Cao and XD Wang and Z Fan and ZH Feng, JOURNAL OF APPLIED PHYSICS, 123, 135101 (2018). (DOI: 10.1063/1.5010091) (abstract)
Interaction of testosterone-based compounds with dodecyl sulphate monolayers at the air-water interface, DT Allen and N Damestani and Y Saaka and MJ Lawrence and CD Lorenz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8790-8801 (2018). (DOI: 10.1039/c7cp07611h) (abstract)
Abnormal linear elasticity in polycrystalline phosphorene, N Liu and R Pidaparti and XQ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8668-8675 (2018). (DOI: 10.1039/c7cp08540k) (abstract)
Atomistic investigations on the mechanical properties and fracture mechanisms of indium phosphide nanowires, TH Pial and T Rakib and S Mojumder and M Motalab and MAS Akanda, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8647-8657 (2018). (DOI: 10.1039/c7cp08252e) (abstract)
A bond-order potential for the Al-Cu-H ternary system, XW Zhou and DK Ward and ME Foster, NEW JOURNAL OF CHEMISTRY, 42, 5215-5228 (2018). (DOI: 10.1039/c8nj00513c) (abstract)
Molecular dynamics analysis of the influence of Coulomb and van der Waals interactions on the work of adhesion at the solid-liquid interface, D Surblys and F Leroy and Y Yamaguchi and F Muller-Plathe, JOURNAL OF CHEMICAL PHYSICS, 148, 134707 (2018). (DOI: 10.1063/1.5019185) (abstract)
Communication: Fast dynamics perspective on the breakdown of the Stokes-Einstein law in fragile glassformers, F Puosi and A Pasturel and N Jakse and D Leporini, JOURNAL OF CHEMICAL PHYSICS, 148, 131102 (2018). (DOI: 10.1063/1.5025614) (abstract)
Effect of tacticity on the structure and glass transition temperature of polystyrene adsorbed onto solid surfaces, S Negash and YB Tatek and M Tsige, JOURNAL OF CHEMICAL PHYSICS, 148, 134705 (2018). (DOI: 10.1063/1.5010276) (abstract)
Adaptive enhanced sampling by force-biasing using neural networks, AZ Guo and E Sevgen and H Sidky and JK Whitmer and JA Hubbell and JJ de Pablo, JOURNAL OF CHEMICAL PHYSICS, 148, 134108 (2018). (DOI: 10.1063/1.5020733) (abstract)
Dynamics of Patchy Particles in and out of Equilibrium, JM Tavares and CS Dias and NAM Araujo and MMT da Gama, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3514-3518 (2018). (DOI: 10.1021/acs.jpcb.7b10726) (abstract)
On the Density Dependence of the Integral Equation Coarse-Graining Effective Potential, M Dinpajooh and MG Guenza, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3426-3440 (2018). (DOI: 10.1021/acs.jpcb.7b10494) (abstract)
Bulk Heterojunction Solar Cells: Impact of Minor Structural Modifications to the Polymer Backbone on the Polymer-Fullerene Mixing and Packing and on the Fullerene-Fullerene Connecting Network, TH Wang and XK Chen and A Ashokan and ZL Zheng and MK Ravva and JL Bredas, ADVANCED FUNCTIONAL MATERIALS, 28, 1705868 (2018). (DOI: 10.1002/adfm.201705868) (abstract)
Interactions Between Hydrated Calcium Carbonate Surfaces at Nanoconfinement Conditions, G Brekke-Svaland and F Bresme, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 7321-7330 (2018). (DOI: 10.1021/acs.jpcc.8b01557) (abstract)
Investigation on the Wetting Behavior of 3C-SiC Surfaces: Theory and Modeling, CU Gonzalez-Valle and S Kumar and B Ramos-Alvarado, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 7179-7186 (2018). (DOI: 10.1021/acs.jpcc.7b12271) (abstract)
Extent of Surface Force Additivity on Chemically Heterogeneous Substrates at Varied Orientations, BS Jabes and D Bratko and A Luzar, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3596-3603 (2018). (DOI: 10.1021/acs.jpcb.7b10790) (abstract)
BOCS: Bottom-up Open-source Coarse-graining Software, NJH Dunn and KM Lebold and MR DeLyser and JF Rudzinski and WG Noid, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3363-3377 (2018). (DOI: 10.1021/acs.jpcb.7b09993) (abstract)
Influences of hydroxyl groups on friction behavior and energy dissipation of carbon nanotube, SW Wang and PZ Zhu and R Li, ACTA PHYSICA SINICA, 67, 076101 (2018). (DOI: 10.7498/aps.67.20180311) (abstract)
Multiscale Simulation Method for Quantitative Prediction of Surface Wettability at the Atomistic Level, S Gim and HK Lim and H Kim, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 1750-1758 (2018). (DOI: 10.1021/acs.jpclett.8b00466) (abstract)
Ab Initio Molecular Dynamics and Lattice Dynamics-Based Force Field for Modeling Hexagonal Boron Nitride in Mechanical and Interfacial Applications, AG Rajan and MS Strano and D Blankschtein, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 1584-1591 (2018). (DOI: 10.1021/acs.jpclett.7b03443) (abstract)
Decoding Atomic-Level Structures of the Interface between Pt Sub- nanocrystals and Nanostructured Carbon, HY Cheng and I Kvande and YA Zhu and N Hammer and M Ronning and JC Walmsley and P Li and ZW Qi and XG Zhou and D Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 7166-7178 (2018). (DOI: 10.1021/acs.jpcc.7b12191) (abstract)
Is Water at the Graphite Interface Vapor-like or Ice-like?, YQ Qiu and L Lupi and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3626-3634 (2018). (DOI: 10.1021/acs.jpcb.7b11476) (abstract)
Characterization of mechanical properties and nano-porous structure of Aluminium-Magnesium alloy during multi-axial tensile deformation: An atomistic investigation, S Kumar and SK Das, JOURNAL OF ALLOYS AND COMPOUNDS, 740, 626-638 (2018). (DOI: 10.1016/j.jallcom.2018.01.024) (abstract)
Analytical bond order potential for simulations of BeO 1D and 2D nanostructures and plasma-surface interactions, J Byggmastar and EA Hodille and Y Ferro and K Nordlund, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 135001 (2018). (DOI: 10.1088/1361-648X/aaafb3) (abstract)
In-situ Cutting of Graphene into Short Nanoribbons with Applications to Ni-Zn Batteries, C Cui and MQ Li and XL Zhang, SCIENTIFIC REPORTS, 8, 5657 (2018). (DOI: 10.1038/s41598-018-23944-9) (abstract)
Grain-Boundary Resistance in Copper Interconnects: From an Atomistic Model to a Neural Network, D Valencia and E Wilson and ZP Jiang and GA Valencia-Zapata and KC Wang and G Klimeck and M Povolotskyi, PHYSICAL REVIEW APPLIED, 9, 044005 (2018). (DOI: 10.1103/PhysRevApplied.9.044005) (abstract)
Catch bonding in the forced dissociation of a polymer endpoint, C Vrusch and C Storm, PHYSICAL REVIEW E, 97, 042405 (2018). (DOI: 10.1103/PhysRevE.97.042405) (abstract)
Ionic-Functionalized Polymers of Intrinsic Microporosity for Gas Separation Applications, SJ Rukmani and TP Liyana-Arachchi and KE Hart and CM Colina, LANGMUIR, 34, 3949-3960 (2018). (DOI: 10.1021/acs.langmuir.7b04320) (abstract)
Statistical variances of diffusional properties from ab initio molecular dynamics simulations, XF He and YZ Zhu and A Epstein and YF Mo, NPJ COMPUTATIONAL MATERIALS, 4, 18 (2018). (DOI: 10.1038/s41524-018-0074-y) (abstract)
Slip of Alkanes Confined between Surfactant Monolayers Adsorbed on Solid Surfaces, JP Ewen and SK Kannam and BD Todd and D Dini, LANGMUIR, 34, 3864-3873 (2018). (DOI: 10.1021/acs.langmuir.8b00189) (abstract)
Segregation energy of the hydrogen at Ni Sigma 3 grain boundaries: some implications of the atomic volume and the interstitial self-stress, A Hallil and A Metsue and A Oudriss and J Bouhattate and X Feaugas, JOURNAL OF MATERIALS SCIENCE, 53, 5356-5363 (2018). (DOI: 10.1007/s10853-017-1941-5) (abstract)
Crack propagation in silica from reactive classical molecular dynamics simulations, JM Rimsza and RE Jones and LJ Criscenti, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 1488-1499 (2018). (DOI: 10.1111/jace.15292) (abstract)
Electrohydrodynamics in nanochannels coated by mixed polymer brushes: effects of electric field strength and solvent quality, QQ Cao and X Tian and H You, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 035003 (2018). (DOI: 10.1088/1361-651X/aaa6a1) (abstract)
Role of nanoscale Cu/Ta interfaces on the shock compression and spall failure of nanocrystalline Cu/Ta systems at the atomic scales, J Chen and MA Tschopp and AM Dongare, JOURNAL OF MATERIALS SCIENCE, 53, 5745-5765 (2018). (DOI: 10.1007/s10853-017-1879-7) (abstract)
Shock compression of Cu (x) Zr100-x metallic glasses from molecular dynamics simulations, P Wen and B Demaske and DE Spearot and SR Phillpot, JOURNAL OF MATERIALS SCIENCE, 53, 5719-5732 (2018). (DOI: 10.1007/s10853-017-1666-5) (abstract)
Role of grain boundaries in determining strength and plastic deformation of yttria-stabilized tetragonal zirconia bicrystals, N Zhang and MA Zaeem, JOURNAL OF MATERIALS SCIENCE, 53, 5706-5718 (2018). (DOI: 10.1007/s10853-017-1595-3) (abstract)
Deformation response of grain boundary networks at high temperature, L Smith and D Farkas, JOURNAL OF MATERIALS SCIENCE, 53, 5696-5705 (2018). (DOI: 10.1007/s10853-017-1760-8) (abstract)
Uniaxial deformation of face-centered-cubic(Ni)-ordered B2(NiAl) bicrystals: atomistic mechanisms near a Kurdjumov-Sachs interface, D Choudhuri and R Banerjee and SG Srinivasan, JOURNAL OF MATERIALS SCIENCE, 53, 5684-5695 (2018). (DOI: 10.1007/s10853-017-1937-1) (abstract)
Fabrication of nanopores in polycrystalline boron-nitride nanosheet by using Si, SiC and diamond clusters bombardment, R Abadi and AHN Shirazi and M Izadifar and M Sepahi and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 145, 280-290 (2018). (DOI: 10.1016/j.commatsci.2017.12.022) (abstract)
An investigation of tool and hard particle interaction in nanoscale cutting of copper beryllium, A Sharma and D Datta and R Balasubramaniam, COMPUTATIONAL MATERIALS SCIENCE, 145, 208-223 (2018). (DOI: 10.1016/j.commatsci.2018.01.011) (abstract)
Flow behaviors of nanofluids in parallel-plate nanochannels influenced by the dynamics of nanoparticles, ZQ Zhang and LS Yuan and Z Liu and GG Cheng and HF Ye and JN Ding, COMPUTATIONAL MATERIALS SCIENCE, 145, 184-190 (2018). (DOI: 10.1016/j.commatsci.2017.12.055) (abstract)
Size effect on melting temperatures of alumina nanocrystals: Molecular dynamics simulations and thermodynamic modeling, N Joshi and N Mathur and T Mane and D Sundaram, COMPUTATIONAL MATERIALS SCIENCE, 145, 140-153 (2018). (DOI: 10.1016/j.commatsci.2017.12.064) (abstract)
Atomistic simulation of initial stages of iron corrosion in pure water using reactive molecular dynamics, H DorMohammadi and Q Pang and L Arnadottir and OB Isgor, COMPUTATIONAL MATERIALS SCIENCE, 145, 126-133 (2018). (DOI: 10.1016/j.commatsci.2017.12.044) (abstract)
The effect of surface step and twin boundary on deformation twinning in nanoscale metallic systems, R Bejaud and J Durinck and S Brochard, COMPUTATIONAL MATERIALS SCIENCE, 145, 116-125 (2018). (DOI: 10.1016/j.commatsci.2017.12.035) (abstract)
Dislocation-based strengthening mechanisms in metal-matrix nanocomposites: a molecular dynamics study of the influence of reinforcement shape in the Al-Si system, ZB Zhang and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 145, 109-115 (2018). (DOI: 10.1016/j.commatsci.2017.12.063) (abstract)
Shock-driven formation of covalently bound carbon nanoparticles from ion collisions with clusters of C-60 fullerenes, R Delaunay and M Gatchell and A Mika and A Domaracka and L Adoui and H Zettergren and H Cederquist and P Rousseau and BA Huber, CARBON, 129, 766-774 (2018). (DOI: 10.1016/j.carbon.2017.12.079) (abstract)
Simulations of surface stress effects in nanoscale single crystals, V Zadin and M Veske and S Vigonski and V Jansson and J Muszinsky and S Parviainen and A Aabloo and F Djurabekova, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 035006 (2018). (DOI: 10.1088/1361-651X/aaa928) (abstract)
Atomistic perspective of how graphene protects metal substrate from surface damage in rough contacts, X He and QS Bai and RQ Shen, CARBON, 130, 672-679 (2018). (DOI: 10.1016/j.carbon.2018.01.023) (abstract)
Nanoporous carbon superstructures based on covalent bonding of porous fullerenes, JFRV Silveira and RA Pagnussati and J Kleinpaul and R Paupitz and AR Muniz, CARBON, 130, 424-432 (2018). (DOI: 10.1016/j.carbon.2018.01.041) (abstract)
Ablative thermal protection systems: Pyrolysis modeling by scale- bridging molecular dynamics, A Harpale and S Sawant and R Kumar and D Levin and HB Chew, CARBON, 130, 315-324 (2018). (DOI: 10.1016/j.carbon.2017.12.099) (abstract)
Effect of defects on thermal conductivity of graphene/epoxy nanocomposites, MY Li and HZ Zhou and Y Zhang and YG Liao and HM Zhou, CARBON, 130, 295-303 (2018). (DOI: 10.1016/j.carbon.2017.12.110) (abstract)
Understanding membrane pore-wetting in the membrane distillation of oil emulsions via molecular dynamics simulations, S Velioglu and L Han and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 551, 76-84 (2018). (DOI: 10.1016/j.memsci.2018.01.027) (abstract)
Effective particle size from molecular dynamics simulations in fluids, JW Ju and PM Welch and KO Rasmussen and A Redondo and P Vorobieff and EM Kober, THEORETICAL AND COMPUTATIONAL FLUID DYNAMICS, 32, 215-233 (2018). (DOI: 10.1007/s00162-017-0450-0) (abstract)
Self-Propelled Jump Regime in Nanoscale Droplet Collisions: A Molecular Dynamics Study, YR Zhang and XZ Jiang and YR Chen and KH Luo, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 23, 1191-1201 (2018). (DOI: 10.4208/cicp.OA-2016-0253) (abstract)
Energetics analysis of interstitial loops in single-phase concentrated solid-solution alloys, XX Wang and LL Niu and SQ Wang, JOURNAL OF NUCLEAR MATERIALS, 501, 94-103 (2018). (DOI: 10.1016/j.jnucmat.2018.01.032) (abstract)
Graphene Engendered aluminium crystal growth and mechanical properties of its composite: An atomistic investigation, S Kumar, MATERIALS CHEMISTRY AND PHYSICS, 208, 41-48 (2018). (DOI: 10.1016/j.matchemphys.2018.01.013) (abstract)
Carbon diffusion in molten uranium: an ab initio molecular dynamics study, KE Garrett and DG Abrecht and SH Kessler and NJ Henson and R Devanathan and JM Schwantes and DD Reilly, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 035013 (2018). (DOI: 10.1088/1361-651X/aaad72) (abstract)
Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions, MI Chaudhari and A Muralidharan and LR Pratt and SB Rempe, TOPICS IN CURRENT CHEMISTRY, 376, 7 (2018). (DOI: 10.1007/s41061-018-0187-2) (abstract)
Ultra-Coarse-Grained Models Allow for an Accurate and Transferable Treatment of Interfacial Systems, J Jin and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2180-2197 (2018). (DOI: 10.1021/acs.jctc.7b01173) (abstract)
Ion separation and water purification by applying external electric field on porous graphene membrane, A Lohrasebi and S Rikhtehgaran, NANO RESEARCH, 11, 2229-2236 (2018). (DOI: 10.1007/s12274-017-1842-6) (abstract)
Feasibility study of symmetric solution of molecular argon flow inside microscale nozzles, SMH Karimian and A Amani and M Seyednia, APPLIED MATHEMATICS AND MECHANICS-ENGLISH EDITION, 39, 489-500 (2018). (DOI: 10.1007/s10483-018-2317-8) (abstract)
A comparative study on the in situ helium irradiation behavior of tungsten: Coarse grain vs. nanocrystalline grain, Z Chen and LL Niu and ZL Wang and LF Tian and L Kecskes and KG Zhu and QM Wei, ACTA MATERIALIA, 147, 100-112 (2018). (DOI: 10.1016/j.actamat.2018.01.015) (abstract)
Thermodynamic mixing energy and heterogeneous diffusion uncover the mechanisms of radiation damage reduction in single-phase Ni-Fe alloys, MM Jin and PH Cao and MP Short, ACTA MATERIALIA, 147, 16-23 (2018). (DOI: 10.1016/j.actamat.2017.12.064) (abstract)
Shock-induced plasticity in semi-coherent {111} Cu-Ni multilayers, MZ Xiang and Y Liao and K Wang and G Lu and J Chen, INTERNATIONAL JOURNAL OF PLASTICITY, 103, 23-38 (2018). (DOI: 10.1016/j.ijplas.2017.12.005) (abstract)
Electrical percolation threshold of magnetostrictive inclusions in a piezoelectric matrix composite as a function of relative particle size, EJ Barbero and AJ Bedard, COMPUTATIONAL PARTICLE MECHANICS, 5, 227-238 (2018). (DOI: 10.1007/s40571-017-0165-4) (abstract)
Characterization of hydroxylated amorphous silica: a numerical approach, NW Suek and MC Guillaume and JYP Delannoy and F Tielens, ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 24, 267-278 (2018). (DOI: 10.1007/s10450-018-9936-3) (abstract)
Adhesion between two carbon nanotubes: Insights from molecular dynamics simulations and continuum mechanics, XB Yuan and YS Wang and B Zhu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 138, 323-336 (2018). (DOI: 10.1016/j.ijmecsci.2018.02.018) (abstract)
Atomistic deformation mechanisms of amorphous/polycrystalline metallic nanolaminates, L Zhao and KC Chan and SH Chen, INTERMETALLICS, 95, 102-109 (2018). (DOI: 10.1016/j.intermet.2018.01.023) (abstract)
Primary radiation damage characterization of alpha-iron under irradiation temperature for various PKA energies, QU Sahi and YS Kim, MATERIALS RESEARCH EXPRESS, 5, 046518 (2018). (DOI: 10.1088/2053-1591/aabb6f) (abstract)
STUDY ON THE ADSORPTION PHENOMENON IN SHALE WITH THE COMBINATION OF MOLECULAR DYNAMIC SIMULATION AND FRACTAL ANALYSIS, LH Zhang and JC Li and D Jia and YL Zhao and CY Xie and ZW Tao, FRACTALS-COMPLEX GEOMETRY PATTERNS AND SCALING IN NATURE AND SOCIETY, 26, 1840004 (2018). (DOI: 10.1142/S0218348X18400042) (abstract)
Effect of grain boundary complexions on the deformation behavior of Ni bicrystal during bending creep, KV Reddy and S Pal, JOURNAL OF MOLECULAR MODELING, 24, 87 (2018). (DOI: 10.1007/s00894-018-3616-9) (abstract)
Amino acid adsorption on anatase (101) surface at vacuum and aqueous solution: a density functional study, LX Liu and K Li and X Chen and XQ Liang and Y Zheng and LC Li, JOURNAL OF MOLECULAR MODELING, 24, 107 (2018). (DOI: 10.1007/s00894-018-3641-8) (abstract)
The effect of Stone-Wales defects and roughness degree on the lubricity of graphene on gold surfaces, S Ebrahimi, JOURNAL OF MOLECULAR MODELING, 24, 80 (2018). (DOI: 10.1007/s00894-018-3621-z) (abstract)
Persistence Length, End-to-End Distance, and Structure of Coarse- Grained Polymers, KM Salerno and N Bernstein, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2219-2229 (2018). (DOI: 10.1021/acs.jctc.7b01229) (abstract)
Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model, MP Kroonblawd and F Pietrucci and AM Saitta and N Goldman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2207-2218 (2018). (DOI: 10.1021/acs.jctc.7b01266) (abstract)
Evaluation of General and Tailor Made Force Fields via X-ray Thermal Diffuse Scattering Using Molecular Dynamics and Monte Carlo Simulations of Crystalline Aspirin, EJ Chan and MA Neumann, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2165-2179 (2018). (DOI: 10.1021/acs.jctc.7b01073) (abstract)
Multiscale Coarse-Graining with Effective Polarizabilities: A Fully Bottom-Up Approach, PG Lafond and S Izvekov, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 1873-1886 (2018). (DOI: 10.1021/acs.jctc.7b00917) (abstract)
Influence of Asphaltenes in the Properties of Liquid-Liquid Interface between Water and Linear Saturated Hydrocarbons, D Santos and W Souza and C Santana and E Lourenco and A Santos and M Nele, ACS OMEGA, 3, 3851-3856 (2018). (DOI: 10.1021/acsomega.8b00102) (abstract)
Computational Evaluation of Mg-Salen Compounds as Subsurface Fluid Tracers: Molecular Dynamics Simulations in Toluene-Water Mixtures and Clay Mineral Nanopores, JA Greathouse and TJ Boyle and RA Kemp, ENERGY & FUELS, 32, 4969-4978 (2018). (DOI: 10.1021/acs.energyfuels.8b00435) (abstract)
Molecular Simulations of Methane Adsorption Behavior in Illite Nanopores Considering Basal and Edge Surfaces, YZ Hao and LF Yuan and PC Li and WH Zhao and DL Li and DT Lu, ENERGY & FUELS, 32, 4783-4796 (2018). (DOI: 10.1021/acs.energyfuels.8b00070) (abstract)
Network approach towards understanding the crazing in glassy amorphous polymers, S Venkatesan and RP Vivek-Ananth and RP Sreejith and P Mangalapandi and AA Hassanali and A Samal, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 043305 (2018). (DOI: 10.1088/1742-5468/aab688) (abstract)
Rupture of Lipid Membranes Induced by Amphiphilic Janus Nanoparticles, K Lee and LY Zhang and Y Yi and XQ Wang and Y Yu, ACS NANO, 12, 3646-3657 (2018). (DOI: 10.1021/acsnano.8b00759) (abstract)
Interlocking Friction Governs the Mechanical Fracture of Bilayer MoS2, GS Jung and SS Wang and Z Qin and FJ Martin-Martinez and JH Warner and MJ Buehler, ACS NANO, 12, 3600-3608 (2018). (DOI: 10.1021/acsnano.8b00712) (abstract)
New theory for crack-tip twinning in fcc metals, P Andric and WA Curtin, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 113, 144-161 (2018). (DOI: 10.1016/j.jmps.2018.01.016) (abstract)
Early Stage of Oxidation on Titanium Surface by Reactive Molecular Dynamics Simulation, L Yang and CZ Wang and SW Lin and Y Cao and XH Liu, CMC-COMPUTERS MATERIALS & CONTINUA, 55, 177-188 (2018). (DOI: 10.3970/cmc.2018.055.177) (abstract)
Modeling of Phase Equilibria in Ni-H: Bridging the Atomistic with the Continuum Scale, D Korbmacher and J von Pezold and S Brinckmann and J Neugebauer and C Huter and R Spatschek, METALS, 8, 280 (2018). (DOI: 10.3390/met8040280) (abstract)
Interaction of Edge Dislocations with Graphene Nanosheets in Graphene/Fe Composites, L Wang and JF Jin and JY Cao and PJ Yang and Q Peng, CRYSTALS, 8, 160 (2018). (DOI: 10.3390/cryst8040160) (abstract)
Molecular dynamics simulations of ejecta production from sinusoidal tin surfaces under supported and unsupported shocks, B Wu and FC Wu and YB Zhu and P Wang and AM He and HA Wu, AIP ADVANCES, 8, 045002 (2018). (DOI: 10.1063/1.5021671) (abstract)
Evolution of short range order in Ar: Liquid to glass and solid transitions-A computational study, S Shor and E Yahel and G Makov, AIP ADVANCES, 8, 045215 (2018). (DOI: 10.1063/1.5031218) (abstract)
Modulation period dependent mechanical properties of Cu/Fe metallic multilayered films, FS Gao and XH Peng and C Huang and X Yue and B Yang and S Sun and T Fu, AIP ADVANCES, 8, 045208 (2018). (DOI: 10.1063/1.5023462) (abstract)
Slipping domains in water-lubricated microsystems for improved load support, D Savio and K Falk and M Moseler, TRIBOLOGY INTERNATIONAL, 120, 269-279 (2018). (DOI: 10.1016/j.triboint.2017.12.030) (abstract)
Dislocation climbing mechanism for helium bubble growth in tungsten, HX Xie and K Xu and GH Lu and T Yu and FX Yin, SCRIPTA MATERIALIA, 147, 98-102 (2018). (DOI: 10.1016/j.scriptamat.2018.01.009) (abstract)
Nonlinear fracture toughness measurement and crack propagation resistance of functionalized graphene multilayers, CH Cao and S Mukherjee and JY Howe and DD Perovic and Y Sun and CV Singh and T Filleter, SCIENCE ADVANCES, 4, eaao7202 (2018). (DOI: 10.1126/sciadv.aao7202) (abstract)
Molecular dynamics study on the effect of discharge on adjacent craters on micro EDMed surface, T Roy and A Sharma and D Datta and R Balasubramaniam, PRECISION ENGINEERING-JOURNAL OF THE INTERNATIONAL SOCIETIES FOR PRECISION ENGINEERING AND NANOTECHNOLOGY, 52, 469-476 (2018). (DOI: 10.1016/j.precisioneng.2018.02.005) (abstract)
Interplay of single particle and collective response in molecular dynamics simulation of dusty plasma system, S Maity and A Das and S Kumar and SK Tiwari, PHYSICS OF PLASMAS, 25, 043705 (2018). (DOI: 10.1063/1.5024580) (abstract)
Dynamics and self-assembly of bio-functionalized gold nanoparticles in solution: Reactive molecular dynamics simulations, S Monti and G Barcaro and L Sementa and V Carravetta and H Agren, NANO RESEARCH, 11, 1757-1767 (2018). (DOI: 10.1007/s12274-017-1704-2) (abstract)
Shear response of grain boundaries with metastable structures by molecular dynamics simulations, L Zhang and C Lu and Y Shibuta, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 035008 (2018). (DOI: 10.1088/1361-651X/aaacaa) (abstract)
Solving lubrication problems at the nanometer scale, N Chandramoorthy and NG Hadjiconstantinou, MICROFLUIDICS AND NANOFLUIDICS, 22, 48 (2018). (DOI: 10.1007/s10404-018-2067-z) (abstract)
The anomalous yield behavior of fused silica glass, W Schill and S Heyden and S Conti and M Ortiz, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 113, 105-125 (2018). (DOI: 10.1016/j.jmps.2018.01.004) (abstract)
Theoretical treatment of anharmonicity of vibrational modes of single- walled carbon nanotubes, HJ Wang and D Dickel and MS Daw, JOURNAL OF RAMAN SPECTROSCOPY, 49, 621-626 (2018). (DOI: 10.1002/jrs.5342) (abstract)
Nanotribological behavior analysis of graphene/metal nanocomposites via MD simulations: New concepts and underlying mechanisms, A Montazeri and A Mobarghei, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 115, 49-58 (2018). (DOI: 10.1016/j.jpcs.2017.12.012) (abstract)
Molecular dynamics simulation of metallic impurity diffusion in liquid lead-bismuth eutectic (LBE), Y Gao and M Takahashi and C Cavallotti and G Raos, JOURNAL OF NUCLEAR MATERIALS, 501, 253-260 (2018). (DOI: 10.1016/j.jnucmat.2018.01.044) (abstract)
IsRNA: An Iterative Simulated Reference State Approach to Modeling Correlated Interactions in RNA Folding, D Zhang and SJ Chen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2230-2239 (2018). (DOI: 10.1021/acs.jctc.7b01228) (abstract)
Do Nickel and Iron catalyst nanoparticles affect the mechanical strength of carbon nanotubes?, A Ostadhossein and K Yoon and ACT van Duin and JW Seo and D Seveno, EXTREME MECHANICS LETTERS, 20, 29-37 (2018). (DOI: 10.1016/j.eml.2017.12.007) (abstract)
The Influence of Hydroxyl Groups on Friction of Graphene at Atomic Scale, R Li and CG Song, CRYSTALS, 8, 167 (2018). (DOI: 10.3390/cryst8040167) (abstract)
Defect and damage evolution during spallation of single crystal Al: Comparison between molecular dynamics and quasi-coarse-grained dynamics simulations, G Agarwal and AM Dongare, COMPUTATIONAL MATERIALS SCIENCE, 145, 68-79 (2018). (DOI: 10.1016/j.commatsci.2017.12.032) (abstract)
Molecular dynamics study of bimodal nanotwinned Cu with a composite structure, F Zhang and JQ Zhou, COMPUTATIONAL MATERIALS SCIENCE, 145, 60-67 (2018). (DOI: 10.1016/j.commatsci.2017.12.060) (abstract)
Highly efficient water desalination in carbon nanocones, W Li and WS Wang and YN Zhang and YG Yan and P Kral and J Zhang, CARBON, 129, 374-379 (2018). (DOI: 10.1016/j.carbon.2017.12.039) (abstract)
Transformation induced softening and plasticity in high entropy alloys, J Li and QH Fang and B Liu and Y Liu, ACTA MATERIALIA, 147, 35-41 (2018). (DOI: 10.1016/j.actamat.2018.01.002) (abstract)
Deformation Mechanisms of Vertically Stacked WS2/MoS2 Heterostructures: The Role of Interfaces, S Susarla and P Manimunda and YM Jaques and JA Hachtel and JC Idrobo and SAS Amnulla and DS Galvao and CS Tiwary and PM Ajayan, ACS NANO, 12, 4036-4044 (2018). (DOI: 10.1021/acsnano.8b01786) (abstract)
Molecular dynamics simulations with electronic stopping can reproduce experimental sputtering yields of metals impacted by large cluster ions, JT Tian and W Zhou and QJ Feng and J Zheng, APPLIED SURFACE SCIENCE, 435, 65-71 (2018). (DOI: 10.1016/j.apsusc.2017.11.080) (abstract)
Biomimetic temporal self-assembly via fuel-driven controlled supramolecular polymerization, A Mishra and DB Korlepara and M Kumar and A Jain and N Jonnalagadda and KK Bejagam and S Balasubramanian and SJ George, NATURE COMMUNICATIONS, 9, 1295 (2018). (DOI: 10.1038/s41467-018-03542-z) (abstract)
Atomistic scale nanoscratching behavior of monocrystalline Cu influenced by water film in CMP process, JQ Shi and J Chen and L Fang and K Sun and JP Sun and J Han, APPLIED SURFACE SCIENCE, 435, 983-992 (2018). (DOI: 10.1016/j.apsusc.2017.11.199) (abstract)
Simulation of Gas- and Liquid-Phase Layer-By-Layer Deposition of Metal Oxides by Coarse-Grained Modeling, KS Brown and C Saggese and BP Le Monnier and F Heroguel and JS Luterbacher, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6713-6720 (2018). (DOI: 10.1021/acs.jpcc.8b00197) (abstract)
Composition Dependence of Water Permeation Across Multicomponent Gel- Phase Bilayers, R Hartkamp and TC Moore and CR Iacovella and MA Thompson and PA Bulsara and DJ Moore and C McCabe, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3113-3123 (2018). (DOI: 10.1021/acs.jpcb.8b00747) (abstract)
Evidence of thermal transport anisotropy in stable glasses of vapor deposited organic molecules, J Rafols-Ribe and R Dettori and P Ferrando-Villalba and M Gonzalez-Silveira and L Abad and AF Lopeandia and L Colombo and J Rodriguez-Viejo, PHYSICAL REVIEW MATERIALS, 2, 035603 (2018). (DOI: 10.1103/PhysRevMaterials.2.035603) (abstract)
Unsupervised Calculation of Free Energy Barriers in Large Crystalline Systems, TD Swinburne and MC Marinica, PHYSICAL REVIEW LETTERS, 120, 135503 (2018). (DOI: 10.1103/PhysRevLett.120.135503) (abstract)
Effects of Thickness and Adsorption of Airborne Hydrocarbons on Wetting Properties of MoS2: An Atomistic Simulation Study, M Khalkhali and H Zhang and QX Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6737-6747 (2018). (DOI: 10.1021/acs.jpcc.8b00481) (abstract)
Molecular Dynamics Exploration of Ordered-to-Disordered Surface Structures of Biomimetic Hydroxyapatite Nanoparticles, CQ Xie and ZY Xue and HJ Gu and CF Hu and ML Yang and X Wang and DG Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6691-6703 (2018). (DOI: 10.1021/acs.jpcc.8b00178) (abstract)
Surface, Density, and Temperature Effects on the Water Diffusion and Structure Inside Narrow Nanotubes, MH Kohler and JR Bordin, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6684-6690 (2018). (DOI: 10.1021/acs.jpcc.8b00112) (abstract)
Gibbs Adsorption Impact on a Nanodroplet Shape: Modification of Young- Laplace Equation, M Isaiev and S Burian and L Bulavin and W Chaze and M Gradeck and G Castanet and S Merabia and P Keblinski and K Termentzidis, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3176-3183 (2018). (DOI: 10.1021/acs.jpcb.7b12358) (abstract)
Molecular dynamics study of competing hydrogen bonding interactions in multicomponent diffusion in polyurethanes, MJ Varady and CK Knox and JB Cabalo and SA Bringuier and TP Pearl and RH Lambeth and BA Mantooth, POLYMER, 140, 140-149 (2018). (DOI: 10.1016/j.polymer.2018.02.039) (abstract)
Yielding of a model glass former: An interpretation with an effective system of icosahedra, R Pinney and TB Liverpool and CP Royall, PHYSICAL REVIEW E, 97, 032609 (2018). (DOI: 10.1103/PhysRevE.97.032609) (abstract)
Design of high-strength refractory complex solid-solution alloys, P Singh and A Sharma and AV Smirnov and MS Diallo and PK Ray and G Balasubramanian and DD Johnson, NPJ COMPUTATIONAL MATERIALS, 4, 16 (2018). (DOI: 10.1038/s41524-018-0072-0) (abstract)
Molecular dynamics simulation on the mechanical properties of natural- rubber-graft-rigid-polymer/rigid-polymer systems, M Wei and PX Xu and YZ Yuan and XH Tian and JY Sun and JP Lin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8228-8240 (2018). (DOI: 10.1039/c7cp07807b) (abstract)
Thermal conductivity of ternary III-V semiconductor alloys: The role of mass difference and long-range order, S Mei and I Knezevic, JOURNAL OF APPLIED PHYSICS, 123, 125103 (2018). (DOI: 10.1063/1.5008262) (abstract)
Tailoring the mechanical properties by molecular integration of flexible and stiff polymer networks, HX Wan and JX Shen and NS Gao and J Liu and YY Gao and LQ Zhang, SOFT MATTER, 14, 2379-2390 (2018). (DOI: 10.1039/c7sm02282d) (abstract)
Structural evolution and stability of non-crosslinked fiber networks with inter-fiber adhesion, RC Picu and A Sengab, SOFT MATTER, 14, 2254-2266 (2018). (DOI: 10.1039/c7sm02555f) (abstract)
Equilibration and analysis of first-principles molecular dynamics simulations of water, W Dawson and F Gygi, JOURNAL OF CHEMICAL PHYSICS, 148, 124501 (2018). (DOI: 10.1063/1.5018116) (abstract)
The molecular mechanism of the inhibition effects of PVCaps on the growth of sI hydrate: an unstable adsorption mechanism, JF Xu and LW Li and JX Liu and XP Wang and YG Yan and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8326-8332 (2018). (DOI: 10.1039/c8cp00010g) (abstract)
Charge driven lateral structural evolution of ions in electric double layer capacitors strongly correlates with differential capacitance, JL Ma and QQ Meng and J Fan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8054-8063 (2018). (DOI: 10.1039/c7cp08075a) (abstract)
Design strategy of pH-sensitive triblock copolymer micelles for efficient cellular uptake by computer simulations, QS Xia and HM Ding and YQ Ma, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 124002 (2018). (DOI: 10.1088/1361-6463/aaae4d) (abstract)
Effect of pressure on beta relaxation in La60Ni15Al25 metallic glass, HY Xu and HW Sheng and MZ Li, JOURNAL OF APPLIED PHYSICS, 123, 125108 (2018). (DOI: 10.1063/1.5021383) (abstract)
Atomic Dynamics in Simple Liquid: de Gennes Narrowing Revisited, B Wu and T Iwashita and T Egami, PHYSICAL REVIEW LETTERS, 120, 135502 (2018). (DOI: 10.1103/PhysRevLett.120.135502) (abstract)
Voronoi glass-forming liquids: A structural study, C Ruscher and J Baschnagel and J Farago, PHYSICAL REVIEW E, 97, 032132 (2018). (DOI: 10.1103/PhysRevE.97.032132) (abstract)
Two-dimensional H-2 in Si: Raman scattering and modeling study, VV Melnikov and M Hiller and EV Lavrov, PHYSICAL REVIEW B, 97, 125307 (2018). (DOI: 10.1103/PhysRevB.97.125307) (abstract)
Structure and Mobility of Dissociated Vacancies at Twist Grain Boundaries and Screw Dislocations in Ionic Rocksalt Compounds, K Kolluri and EM Saez and BP Uberuaga, CHEMISTRY OF MATERIALS, 30, 1980-1988 (2018). (DOI: 10.1021/acs.chemmater.7b05172) (abstract)
Graphene-Graphene Interactions: Friction, Superlubricity, and Exfoliation, RC Sinclair and JL Suter and PV Coveney, ADVANCED MATERIALS, 30, 1705791 (2018). (DOI: 10.1002/adma.201705791) (abstract)
Theory and Simulation of Attractive Nanoparticle Transport in Polymer Melts, U Yamamoto and JMY Carrillo and V Bocharova and AP Sokolov and BG Sumpter and KS Schweizer, MACROMOLECULES, 51, 2258-2267 (2018). (DOI: 10.1021/acs.macromol.7b02694) (abstract)
pH-Dependent Conformations for Hyperbranched Poly(ethylenimine) from All-Atom Molecular Dynamics, I Kim and TA Pascal and SJ Park and M Diallo and WA Goddard and Y Jung, MACROMOLECULES, 51, 2187-2194 (2018). (DOI: 10.1021/acs.macromol.7b02573) (abstract)
Effects of Structural and Energetic Disorders on Charge Transports in Crystal and Amorphous Organic Layers, F Suzuki and S Kubo and T Fukushima and H Kaji, SCIENTIFIC REPORTS, 8, 5203 (2018). (DOI: 10.1038/s41598-018-23204-w) (abstract)
Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire silicon, HK Dong and ZY Fan and LB Shi and A Harju and T Ala- Nissila, PHYSICAL REVIEW B, 97, 094305 (2018). (DOI: 10.1103/PhysRevB.97.094305) (abstract)
Ion implantation in nanodiamonds: size effect and energy dependence, AA Shiryaev and JA Hinks and NA Marks and G Greaves and FJ Valencia and SE Donnelly and RI Gonzalez and M Kiwi and AL Trigub and EM Bringa and JL Fogg and II Vlasov, SCIENTIFIC REPORTS, 8, 5099 (2018). (DOI: 10.1038/s41598-018-23434-y) (abstract)
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Fresh Molecular Look at Calcite-Brine Nanoconfined Interfaces, A Kirch and SM Mutisya and VM Sanchez and JM de Almeida and CR Miranda, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6117-6127 (2018). (DOI: 10.1021/acs.jpcc.7b12582) (abstract)
Rapid and damage-free outgassing of implanted helium from amorphous silicon oxycarbide, Q Su and HP Ding and L Price and L Shao and JA Hinks and G Greaves and SE Donnelly and MJ Demkowicz and M Nastasi, SCIENTIFIC REPORTS, 8, 5009 (2018). (DOI: 10.1038/s41598-018-23426-y) (abstract)
Pressure- and Temperature-Induced Monoclinic-to-Orthorhombic Phase Transition in Silicalite-1, N Lempesis and N Smatsi and VG Mavrantzas and SE Pratsinis, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6217-6229 (2018). (DOI: 10.1021/acs.jpcc.8b00400) (abstract)
Transport Properties of Shale Gas in Relation to Kerogen Porosity, M Vasileiadis and LD Peristeras and KD Papavasileiou and IG Economou, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6166-6177 (2018). (DOI: 10.1021/acs.jpcc.8b00162) (abstract)
Comparison of Siliceous Zeolite Potentials from the Perspective of Infrared Spectroscopy, J Guo and KD Hammond, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6093-6102 (2018). (DOI: 10.1021/acs.jpcc.7b12491) (abstract)
Molecular dynamics study of the growth of a metal nanoparticle array by solid dewetting, YH Luan and YR Li and TP Nie and J Yu and LJ Meng, JOURNAL OF NANOPARTICLE RESEARCH, 20, 87 (2018). (DOI: 10.1007/s11051-018-4179-5) (abstract)
Effects of Temperature and Strain Rate on Mechanical Behaviors of Stone -Wales Defective Monolayer Black Phosphorene, Y Chen and H Xiao and YL Liu and X Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6368-6378 (2018). (DOI: 10.1021/acs.jpcc.7b11494) (abstract)
Revealing the Link between Structural Relaxation and Dynamic Heterogeneity in Glass-Forming Liquids, LJ Wang and N Xu and WH Wang and PF Guan, PHYSICAL REVIEW LETTERS, 120, 125502 (2018). (DOI: 10.1103/PhysRevLett.120.125502) (abstract)
Operando tribochemical formation of onion-like-carbon leads to macroscale superlubricity, D Berman and B Narayanan and MJ Cherukara and SKRS Sankaranarayanan and A Erdemir and A Zinovev and AV Sumant, NATURE COMMUNICATIONS, 9, 1164 (2018). (DOI: 10.1038/s41467-018-03549-6) (abstract)
Structure and stability of charged colloid-nanoparticle mixtures, BM Weight and AR Denton, JOURNAL OF CHEMICAL PHYSICS, 148, 114904 (2018). (DOI: 10.1063/1.5004443) (abstract)
Cavitation transition in the energy landscape: Distinct tensile yielding behavior in strongly and weakly attractive systems, YE Altabet and AL Fenley and FH Stillinger and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 148, 114501 (2018). (DOI: 10.1063/1.5019274) (abstract)
Interfacial anti-fatigue effect in graphene-copper nanolayered composites under cyclic shear loading, XY Liu and J Cai and SN Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 7875-7884 (2018). (DOI: 10.1039/c8cp00127h) (abstract)
Influence of amorphous layers on the thermal conductivity of phononic crystals, M Verdier and D Lacroix and S Didenko and JF Robillard and E Lampin and TM Bah and K Termentzidis, PHYSICAL REVIEW B, 97, 115435 (2018). (DOI: 10.1103/PhysRevB.97.115435) (abstract)
Probing the shear modulus of two-dimensional multiplanar nanostructures and heterostructures, T Mukhopadhyay and A Mahata and S Adhikari and MA Zaeem, NANOSCALE, 10, 5280-5294 (2018). (DOI: 10.1039/c7nr07261a) (abstract)
Weak polyelectrolyte complexation driven by associative charging, VS Rathee and AJ Zervoudakis and H Sidky and BJ Sikora and JK Whitmer, JOURNAL OF CHEMICAL PHYSICS, 148, 114901 (2018). (DOI: 10.1063/1.5017941) (abstract)
Flexural resonance mechanism of thermal transport across graphene-SiO2 interfaces, ZY Ong and B Qiu and SL Xu and XL Ruan and E Pop, JOURNAL OF APPLIED PHYSICS, 123, 115107 (2018). (DOI: 10.1063/1.5020705) (abstract)
Impact of asymmetric martensite and austenite nucleation and growth behavior on the phase stability and hysteresis of freestanding shape- memory nanoparticles, WS Ko and B Grabowski and J Neugebauer, PHYSICAL REVIEW MATERIALS, 2, 030601 (2018). (DOI: 10.1103/PhysRevMaterials.2.030601) (abstract)
Implanted neural network potentials: Application to Li-Si alloys, B Onat and ED Cubuk and BD Malone and E Kaxiras, PHYSICAL REVIEW B, 97, 094106 (2018). (DOI: 10.1103/PhysRevB.97.094106) (abstract)
Investigation of impact and spreading of molten nanosized gold droplets on solid surfaces, DZ Shen and GS Zou and L Liu and AP Wu and WW Duley and YN Zhou, APPLIED OPTICS, 57, 2080-2086 (2018). (DOI: 10.1364/AO.57.002080) (abstract)
Molecular dynamics based simulations to study the fracture strength of monolayer graphene oxide, A Verma and A Parashar, NANOTECHNOLOGY, 29, 115706 (2018). (DOI: 10.1088/1361-6528/aaa8bb) (abstract)
Molecular origins of anisotropic shock propagation in crystalline and amorphous polyethylene, TC O'Connor and RM Elder and YR Sliozberg and TW Sirk and JW Andzelm and MO Robbins, PHYSICAL REVIEW MATERIALS, 2, 035601 (2018). (DOI: 10.1103/PhysRevMaterials.2.035601) (abstract)
Capillary condensation and capillary pressure of methane in carbon nanopores: Molecular Dynamics simulations of nanoconfinement effects, M Sedghi and M Pini, FLUID PHASE EQUILIBRIA, 459, 196-207 (2018). (DOI: 10.1016/j.fluid.2017.12.017) (abstract)
Enhanced hydrophilicity and water-permeating of functionalized graphene-oxide nanopores: Molecular dynamics simulations, TF Yu and ZJ Xu and SY Liu and H Liu and XN Yang, JOURNAL OF MEMBRANE SCIENCE, 550, 510-517 (2018). (DOI: 10.1016/j.memsci.2017.10.060) (abstract)
Molecular dynamics study on threshold displacement energies in Fe-Cr alloys, JW Fu and WY Ding and MJ Zheng and XD Mao, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 419, 1-7 (2018). (DOI: 10.1016/j.nimb.2018.01.015) (abstract)
Coal ash fusion properties from molecular dynamics simulation: the role of calcium oxide, X Dai and J Bai and Q Huang and Z Liu and XJ Bai and CT Lin and W Li and WP Guo and XD Wen and SY Du, FUEL, 216, 760-767 (2018). (DOI: 10.1016/j.fuel.2017.12.048) (abstract)
Reactive Dynamics Simulation Study on the Pyrolysis of Polymer Precursors To Generate Amorphous Silicon Oxycarbide Structures, HF Gao and HJ Wang and ZH Zhao and M Niu and L Su and Y Wei, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 5767-5773 (2018). (DOI: 10.1021/acs.jpcc.7b12287) (abstract)
Chemical Physics at Interfaces within a Refrigerant-Lubricated Contact: From Electronic Structure to Large-Scale Molecular, S Tromp and L Joly and M Cobian and N Fillot, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 5420-5429 (2018). (DOI: 10.1021/acs.jpcc.7b11267) (abstract)
The effect of rare earth element segregation on grain boundary energy and mobility in magnesium and ensuing texture weakening, CD Barrett and A Imandoust and H El Kadiri, SCRIPTA MATERIALIA, 146, 46-50 (2018). (DOI: 10.1016/j.scriptamat.2017.11.004) (abstract)
Quantitative Predictions of Molecular Diffusion in Binary Mixed-Linker Zeolitic Imidazolate Frameworks Using Molecular Simulations, RJ Verploegh and Y Wu and SE Boulfelfel and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 5627-5638 (2018). (DOI: 10.1021/acs.jpcc.8b00781) (abstract)
Strained single-layer C2N membrane for efficient seawater desalination via forward osmosis: A molecular dynamics study, B Liu and AWK Law and K Zhou, JOURNAL OF MEMBRANE SCIENCE, 550, 554-562 (2018). (DOI: 10.1016/j.memsci.2017.10.067) (abstract)
Catastrophic depolymerization of microtubules driven by subunit shape change, JA Bollinger and MJ Stevens, SOFT MATTER, 14, 1748-1752 (2018). (DOI: 10.1039/c7sm02033c) (abstract)
Inverse design of multicomponent assemblies, WD Pineros and BA Lindquist and RB Jadrich and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 148, 104509 (2018). (DOI: 10.1063/1.5021648) (abstract)
Quantum theory of multiscale coarse-graining, YN Han and J Jin and JW Wagner and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 148, 102335 (2018). (DOI: 10.1063/1.5010270) (abstract)
Engineering single-polymer micelle shape using nonuniform spontaneous surface curvature, B Moths and TA Witten, PHYSICAL REVIEW E, 97, 032505 (2018). (DOI: 10.1103/PhysRevE.97.032505) (abstract)
Lattice induced crystallization of nanodroplets: the role of finite- size effects and substrate properties in controlling polymorphism, J Lam and JF Lutsko, NANOSCALE, 10, 4921-4926 (2018). (DOI: 10.1039/c7nr08705e) (abstract)
An intrinsic energy conversion mechanism via telescopic extension and retraction of concentric carbon nanotubes, ZR Guo and HW Zhang and JX Li and JT Leng and YY Zhang and TC Chang, NANOSCALE, 10, 4897-4903 (2018). (DOI: 10.1039/c7nr07971k) (abstract)
Synergistic interfacial effects of ionic liquids as sizing agents and surface modified carbon fibers, DJ Eyckens and L Servinis and C Scheffler and E Wolfel and B Demir and TR Walsh and LC Henderson, JOURNAL OF MATERIALS CHEMISTRY A, 6, 4504-4514 (2018). (DOI: 10.1039/c7ta10516a) (abstract)
Structural Ordering of Molybdenum Disulfide Studied via Reactive Molecular Dynamics Simulations, P Nicolini and R Capozza and P Restuccia and T Polcar, ACS APPLIED MATERIALS & INTERFACES, 10, 8937-8946 (2018). (DOI: 10.1021/acsami.7b17960) (abstract)
Resolving Point Defects in the Hydration Structure of Calcite (10.4) with Three-Dimensional Atomic Force Microscopy, H Songen and B Reischl and K Miyata and R Bechstein and P Raiteri and AL Rohl and JD Gale and T Fukuma and A Kuhnle, PHYSICAL REVIEW LETTERS, 120, 116101 (2018). (DOI: 10.1103/PhysRevLett.120.116101) (abstract)
Coupling of Nanoparticle Dynamics to Polymer Center-of-Mass Motion in Semidilute Polymer Solutions, RJ Chen and R Poling-Skutvik and A Nikoubashman and MP Howard and JC Conrad and JC Palmer, MACROMOLECULES, 51, 1865-1872 (2018). (DOI: 10.1021/acs.macromol.7b02441) (abstract)
Molecular Modeling of Cross-Linked Polymers with Complex Cure Pathways: A Case Study of Bismaleimide Resins, MS Radue and V Varshney and JW Baur and AK Roy and GM Odegard, MACROMOLECULES, 51, 1830-1840 (2018). (DOI: 10.1021/acs.macromol.7b01979) (abstract)
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Molecular Dynamics Study of Hydrophilic Sphalerite (110) Surface as Modified by Normal and Branched Butylthiols, MH Anvari and QX Liu and ZH Xu and P Choi, LANGMUIR, 34, 3363-3373 (2018). (DOI: 10.1021/acs.langmuir.7b04303) (abstract)
Reduced Thermal Transport in the Graphene/MoS2/Graphene Heterostructure: A Comparison with Freestanding Monolayers, S Srinivasan and G Balasubramanian, LANGMUIR, 34, 3326-3335 (2018). (DOI: 10.1021/acs.langmuir.7b03974) (abstract)
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Contributions of different degrees of freedom to thermal transport in the C-60 molecular crystal, S Kumar and C Shao and S Lu and AJH McGaughey, PHYSICAL REVIEW B, 97, 104303 (2018). (DOI: 10.1103/PhysRevB.97.104303) (abstract)
Molecular Simulation of Thermoplastic Polyurethanes under Large Tensile Deformation, SZ Zhu and N Lempesis and PJ in 't Veld and GC Rutledge, MACROMOLECULES, 51, 1850-1864 (2018). (DOI: 10.1021/acs.macromol.7b02367) (abstract)
Sensitivity of electrospray molecular dynamics simulations to long- range Coulomb interaction models, NA Mehta and DA Levin, PHYSICAL REVIEW E, 97, 033306 (2018). (DOI: 10.1103/PhysRevE.97.033306) (abstract)
Molecular dynamics simulation of the coalescence and melting process of Au and Cu nano-clusters, C Gang and WC Jie and Z Peng, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850061 (2018). (DOI: 10.1142/S0217979218500613) (abstract)
Atomistic mechanism of graphene growth on a SiC substrate: Large-scale molecular dynamics simulations based on a new charge-transfer bond-order type potential, S Takamoto and T Yamasaki and J Nara and T Ohno and C Kaneta and A Hatano and S Izumi, PHYSICAL REVIEW B, 97, 125411 (2018). (DOI: 10.1103/PhysRevB.97.125411) (abstract)
Profilin reduces aggregation and phase separation of huntingtin N-terminal fragments by preferentially binding to soluble monomers and oligomers, AE Posey and KM Ruff and TS Harmon and SL Crick and AM Li and MI Diamond and RV Pappu, JOURNAL OF BIOLOGICAL CHEMISTRY, 293, 3734-3746 (2018). (DOI: 10.1074/jbc.RA117.000357) (abstract)
Effect of Inorganic Salt Contaminants on the Dissolution of Kaolinite Basal Surfaces in Alkali Media: A Molecular Dynamics Study, ZN Khorshidi and XL Tan and Q Liu and P Choi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4937-4944 (2018). (DOI: 10.1021/acs.jpcc.7b12581) (abstract)
Predicting Ion Association in Sodium Electrolytes: A Transferrable Model for Investigating Glymes, K Li and SRG Kankanamge and TK Weldeghiorghis and R Jorn and DG Kuroda and R Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4747-4756 (2018). (DOI: 10.1021/acs.jpcc.7b09995) (abstract)
Elastic fields, dipole tensors, and interaction between self- interstitial atom defects in bcc transition metals, SL Dudarev and PW Ma, PHYSICAL REVIEW MATERIALS, 2, 033602 (2018). (DOI: 10.1103/PhysRevMaterials.2.033602) (abstract)
Experimental determination of configurational entropy in a two- dimensional liquid under random pinning, I Williams and F Turci and JE Hallett and P Crowther and C Cammarota and G Biroli and CP Royall, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 094003 (2018). (DOI: 10.1088/1361-648X/aaa869) (abstract)
Acetate ion and its interesting solvation shell structure and dynamics, XL Zhang and R Kumar and DG Kuroda, JOURNAL OF CHEMICAL PHYSICS, 148, 094506 (2018). (DOI: 10.1063/1.5019363) (abstract)
Effect of a core-softened O-O interatomic interaction on the shock compression of fused silica, S Izvekov and NS Weingarten and EFC Byrd, JOURNAL OF CHEMICAL PHYSICS, 148, 094504 (2018). (DOI: 10.1063/1.5017586) (abstract)
Addressing the temperature transferability of structure based coarse graining models, D Rosenberger and NFA van der Vegt, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 6617-6628 (2018). (DOI: 10.1039/c7cp08246k) (abstract)
Efficient selection methods for black phosphorene nanoribbons, N Wei and Y Chen and YY Zhang and C Zhou and XL Hao and K Xu and K Cai and JG Chen, NANOSCALE, 10, 4385-4390 (2018). (DOI: 10.1039/c7nr08311d) (abstract)
Monolayer and bilayer polyaniline C3N: two-dimensional semiconductors with high thermal conductivity, Y Hong and JC Zhang and XC Zeng, NANOSCALE, 10, 4301-4310 (2018). (DOI: 10.1039/c7nr08458g) (abstract)
Microscopic Origins of Poor Crystallinity in the Synthesis of Covalent Organic Framework COF-5, V Nguyen and M Grunwald, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 3306-3311 (2018). (DOI: 10.1021/jacs.7b12529) (abstract)
Formation of Methane Hydrate in the Presence of Natural and Synthetic Nanoparticles, SJ Cox and DJF Taylor and TGA Youngs and AK Soper and TS Totton and RG Chapman and M Arjmandi and MG Hodges and NT Skipper and A Michaelides, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 3277-3284 (2018). (DOI: 10.1021/jacs.7b12050) (abstract)
Thermal conductivity anisotropy in nanostructures and nanostructured materials, K Termentzidis, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 094003 (2018). (DOI: 10.1088/1361-6463/aaa82e) (abstract)
Molecular mechanism of melting of a helical polymer crystal: Role of conformational order, packing and mobility of polymers, R Cheerla and M Krishnan, CHEMICAL PHYSICS, 502, 50-59 (2018). (DOI: 10.1016/j.chemphys.2018.01.005) (abstract)
Structural and chemical orders in Ni64.5Zr35.5 metallic glass by molecular dynamics simulation, L Tang and TQ Wen and N Wang and Y Sun and F Zhang and ZJ Yang and KM Ho and CZ Wang, PHYSICAL REVIEW MATERIALS, 2, 033601 (2018). (DOI: 10.1103/PhysRevMaterials.2.033601) (abstract)
Local yield stress statistics in model amorphous solids, A Barbot and M Lerbinger and A Hernandez-Garcia and R Garcia-Garcia and ML Falk and D Vandembroucq and S Patinet, PHYSICAL REVIEW E, 97, 033001 (2018). (DOI: 10.1103/PhysRevE.97.033001) (abstract)
Shock compression of strongly correlated oxides: A liquid-regime equation of state for cerium(IV) oxide, PF Weck and KR Cochrane and S Root and JMD Lane and L Shulenburger and JH Carpenter and T Sjostrom and TR Mattsson and TJ Vogler, PHYSICAL REVIEW B, 97, 125106 (2018). (DOI: 10.1103/PhysRevB.97.125106) (abstract)
Molecular dynamics study on permeability of water in graphene-carbon nanotube hybrid structure, ZQ Zhang and C Li and HL Liu and DH Ge and GG Cheng and JN Ding, ACTA PHYSICA SINICA, 67, 056102 (2018). (DOI: 10.7498/aps.67.20172424) (abstract)
Universal deformation pathways and flexural hardening of nanoscale 2D-material standing folds, H Chacham and APM Barboza and AB de Oliveira and CK de Oliveira and RJC Batista and BRA Neves, NANOTECHNOLOGY, 29, 095704 (2018). (DOI: 10.1088/1361-6528/aaa51e) (abstract)
MD-based computational design of new engineered Ni-based nanocatalysts: An in-depth study of the underlying mechanism, A Kardani and B Mehrafrooz and A Montazeri, EUROPEAN PHYSICAL JOURNAL PLUS, 133, 88 (2018). (DOI: 10.1140/epjp/i2018-11888-0) (abstract)
The Stress-Dependent Activation Parameters for Dislocation Nucleation in Molybdenum Nanoparticles, D Chachamovitz and D Mordehai, SCIENTIFIC REPORTS, 8, 3915 (2018). (DOI: 10.1038/s41598-018-21868-y) (abstract)
Mechanical responses of a-axis GaN nanowires under axial loads, RJ Wang and CY Wang and YT Feng and C Tang, NANOTECHNOLOGY, 29, 095707 (2018). (DOI: 10.1088/1361-6528/aaa64d) (abstract)
Stability of vacancy-type defect clusters in Ni based on first- principles and molecular dynamics simulations, SJ Zhao and YW Zhang and WJ Weber, SCRIPTA MATERIALIA, 145, 71-75 (2018). (DOI: 10.1016/j.scriptamat.2017.10.003) (abstract)
Deformation twinning in response to cracking in Al: An in situ TEM and molecular dynamics study, ZD Kou and YQ Yang and LX Yang and W Zhang and B Huang and X Luo, SCRIPTA MATERIALIA, 145, 28-32 (2018). (DOI: 10.1016/j.scriptamat.2017.10.013) (abstract)
Glass composites reinforced with silicon-doped carbon nanotubes, JX Lu and M Luo and BI Yakobson, CARBON, 128, 231-236 (2018). (DOI: 10.1016/j.carbon.2017.11.074) (abstract)
Tunable electron and phonon properties of folded single-layer molybdenum disulfide, J Peng and PW Chung and M Dubey and RR Namburu, NANO RESEARCH, 11, 1541-1553 (2018). (DOI: 10.1007/s12274-017-1770-5) (abstract)
Mechanical response of two polyimides through coarse-grained molecular dynamics simulations, V Sudarkodi and K Sooraj and NN Nair and S Basu and PV Parandekar and NK Sinha and O Prakash and T Tsotsis, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 025013 (2018). (DOI: 10.1088/1361-651X/aa9ee4) (abstract)
Aqueous process intensification through enhanced oxygen mass transfer using oxygen vector: An application to cleaner leaching, S Sinha and D Mishra and A Agrawal and KK Sahu, JOURNAL OF CLEANER PRODUCTION, 176, 452-462 (2018). (DOI: 10.1016/j.jclepro.2017.12.122) (abstract)
A molecular dynamics study of liquid layering and thermal conductivity enhancement in nanoparticle suspensions, J Paul and AK Madhu and UB Jayadeep and CB Sobhan and GP Peterson, HEAT AND MASS TRANSFER, 54, 785-791 (2018). (DOI: 10.1007/s00231-017-2175-4) (abstract)
Multi-layer graphene reinforced aluminum - Manufacturing of high strength composite by friction stir alloying, S Dixit and A Mahata and DR Mahapatra and SV Kailas and K Chattopadhyaya, COMPOSITES PART B-ENGINEERING, 136, 63-71 (2018). (DOI: 10.1016/j.compositesb.2017.10.028) (abstract)
Effects of substrate surface roughness and nano/micro particle additive size on friction and wear in lubricated sliding, L Pena-Paras and HY Gao and D Maldonado-Cortes and A Vellore and P Garcia-Pineda and OE Montemayor and KL Nava and A Martini, TRIBOLOGY INTERNATIONAL, 119, 88-98 (2018). (DOI: 10.1016/j.triboint.2017.09.009) (abstract)
Nuclear quantum effects enter the mainstream, TE Markland and M Ceriotti, NATURE REVIEWS CHEMISTRY, 2, 0109 (2018). (DOI: 10.1038/s41570-017-0109) (abstract)
Thermochromic halide perovskite solar cells, J Lin and ML Lai and LT Dou and CS Kley and H Chen and F Peng and JL Sun and DL Lu and SA Hawks and CL Xie and F Cui and AP Alivisatos and DT Limmer and PD Yang, NATURE MATERIALS, 17, 261-+ (2018). (DOI: 10.1038/s41563-017-0006-0) (abstract)
Quantitative relations between interaction parameter, miscibility and function in organic solar cells, L Ye and HW Hu and M Ghasemi and TH Wang and BA Collins and JH Kim and K Jiang and JH Carpenter and H Li and ZK Li and T McAfee and JB Zhao and XK Chen and JLY Lai and TX Ma and JL Bredas and H Yan and H Ade, NATURE MATERIALS, 17, 253-260 (2018). (DOI: 10.1038/s41563-017-0005-1) (abstract)
GAPD: a GPU-accelerated atom-based polychromatic diffraction simulation code, JC E and L Wang and S Chen and YY Zhang and SN Luo, JOURNAL OF SYNCHROTRON RADIATION, 25, 604-611 (2018). (DOI: 10.1107/S1600577517016733) (abstract)
Crystal Growth and Atom Diffusion in (Cu)ZnTe/CdTe via Molecular Dynamics, R Aguirre and JJ Chavez and JJ Li and XW Zhou and SF Almeida and C Wolden and D Zubia, IEEE JOURNAL OF PHOTOVOLTAICS, 8, 594-599 (2018). (DOI: 10.1109/JPHOTOV.2017.2782565) (abstract)
Cavitation in epoxies under composite-like stress states, A Neogi and N Mitra and R Talreja, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 106, 52-58 (2018). (DOI: 10.1016/j.compositesa.2017.12.003) (abstract)
Scaling of brittle failure: strength versus toughness, L Brochard and S Souguir and K Sab, INTERNATIONAL JOURNAL OF FRACTURE, 210, 153-166 (2018). (DOI: 10.1007/s10704-018-0268-9) (abstract)
Kinetic Monte Carlo model for 1-D migration in a field of strong traps: Application to self-interstitial clusters in W-Re alloys, G Bonny and N Castin and A Bakaev and D Terentyev, COMPUTATIONAL MATERIALS SCIENCE, 144, 355-362 (2018). (DOI: 10.1016/j.commatsci.2017.12.024) (abstract)
Temperature-based plastic deformation mechanism of Cu/Ag nanocomposites: A molecular dynamics study, A Kardani and A Montazeri, COMPUTATIONAL MATERIALS SCIENCE, 144, 223-231 (2018). (DOI: 10.1016/j.commatsci.2017.12.041) (abstract)
Brittle-to-ductile transition in fracture of few-layered black phosphorus ribbons under uniaxial stretching, L Wang and K Cai, COMPUTATIONAL MATERIALS SCIENCE, 144, 210-215 (2018). (DOI: 10.1016/j.commatsci.2017.12.034) (abstract)
Kapitza conductance of symmetric tilt grain boundaries of monolayer boron nitride, MSR Elapolu and A Tabarraei, COMPUTATIONAL MATERIALS SCIENCE, 144, 161-169 (2018). (DOI: 10.1016/j.commatsci.2017.12.019) (abstract)
Grain size effects on indentation-induced plastic deformation and amorphization process of polycrystalline silicon, JJ Fan and J Li and ZW Huang and PH Wen and CG Bailey, COMPUTATIONAL MATERIALS SCIENCE, 144, 113-119 (2018). (DOI: 10.1016/j.commatsci.2017.12.017) (abstract)
Mechanism of intrinsic diffusion in the core of screw dislocations in FCC metals - A molecular dynamics study, S Soltani and N Abdolrahim and P Sepehrband, COMPUTATIONAL MATERIALS SCIENCE, 144, 50-55 (2018). (DOI: 10.1016/j.commatsci.2017.11.048) (abstract)
Classical and quantum calculations of the temperature dependence of the free energy of argon, WW Xu and AP Horsfield and D Wearing and PD Lee, COMPUTATIONAL MATERIALS SCIENCE, 144, 36-41 (2018). (DOI: 10.1016/j.commatsci.2017.12.001) (abstract)
A spatial decomposition parallel algorithm for a concurrent atomistic- continuum simulator and its preliminary applications, H Chen and SZ Xu and WX Li and R Ji and T Phan and LM Xiong, COMPUTATIONAL MATERIALS SCIENCE, 144, 1-10 (2018). (DOI: 10.1016/j.commatsci.2017.11.051) (abstract)
A multisurface constitutive model for highly cross-linked polymers with yield data obtained from molecular dynamics simulations, P Areias and N Vu-Bac and T Rabczuk, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 14, 21-36 (2018). (DOI: 10.1007/s10999-016-9358-x) (abstract)
Adhesion between a rutile surface and a polyimide: a coarse grained molecular dynamics study, A Kumar and V Sudarkodi and PV Parandekar and NK Sinha and O Prakash and NN Nair and S Basu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 035012 (2018). (DOI: 10.1088/1361-651X/aaa9e2) (abstract)
Molecular investigation of the interactions of carbon dioxide and methane with kerogen: Application in enhanced shale gas recovery, M Pathak and H Huang and P Meakin and M Deo, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 51, 1-8 (2018). (DOI: 10.1016/j.jngse.2017.12.021) (abstract)
Size of the Plastic Zone Produced by Nanoscratching, IA Alhafez and CJ Ruestes and HM Urbassek, TRIBOLOGY LETTERS, 66, 20 (2018). (DOI: 10.1007/s11249-017-0967-9) (abstract)
Deformation Mechanisms in Nanotwinned Tungsten Nanopillars: Effects of Coherent Twin Boundary Spacing, SZ Xu and SZ Chavoshi and YQ Su, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 12, 1700399 (2018). (DOI: 10.1002/pssr.201700399) (abstract)
Temperature Dependence of Volumetric and Dynamic Properties of Imidazolium-Based Ionic Liquids, F Khabaz and Y Zhang and LJ Xue and EL Quitevis and EJ Maginn and R Khare, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 2414-2424 (2018). (DOI: 10.1021/acs.jpcb.7b12236) (abstract)
Atomistic and Coarse-Grained Modeling of the Adsorption of Graphene Nanoflakes at the Oil-Water Interface, VR Ardham and F Leroy, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 2396-2407 (2018). (DOI: 10.1021/acs.jpcb.7b11173) (abstract)
Effects of high pressure on microstructure evolution and crystallization mechanisms during solidification of nickel, HT Zhang and YF Mo and RS Liu and ZA Tian and HR Liu and ZY Hou and LL Zhou and YC Liang and P Peng, MATERIALS RESEARCH EXPRESS, 5, 036507 (2018). (DOI: 10.1088/2053-1591/aab0e0) (abstract)
Effect of deposition rate on melting point of copper film catalyst substrate at atomic scale, R Marimpul and I Syuhada and A Rosikhin and T Winata, MATERIALS RESEARCH EXPRESS, 5, 034003 (2018). (DOI: 10.1088/2053-1591/aab0f1) (abstract)
Molecular dynamics simulation of wetting and evaporation characteristics for sessile nanofluid nanodroplets, WL Qiang and BH Wang and Q Li and W Wang, CHEMICAL PHYSICS LETTERS, 695, 112-118 (2018). (DOI: 10.1016/j.cplett.2018.02.001) (abstract)
Understanding Aqueous Dispersibility of Boron Nitride Nanosheets from H-1 Solid State NMR and Reactive Molecular Dynamics, V Arunachalam and S Vasudevan, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4662-4669 (2018). (DOI: 10.1021/acs.jpcc.7b12288) (abstract)
A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method, TJ Giese and DM York, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 1564-1582 (2018). (DOI: 10.1021/acs.jctc.7b01175) (abstract)
The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks, SMJ Rogge and S Caroes and R Demuynck and M Waroquier and V Van Speybroeck and A Ghysels, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 1186-1197 (2018). (DOI: 10.1021/acs.jctc.7b01134) (abstract)
Investigation of the interfacial properties of polyurethane/carbon nanotube hybrid composites: A molecular dynamics study, J Goclon and T Panczyk and K Winkler, APPLIED SURFACE SCIENCE, 433, 213-221 (2018). (DOI: 10.1016/j.apsusc.2017.09.192) (abstract)
Kinetics of self-interstitial migration in bcc and fcc transition metals, S Bukkuru and U Bhardwaj and KS Rao and ADP Rao and M Warrier and MC Valsakumar, MATERIALS RESEARCH EXPRESS, 5, 035513 (2018). (DOI: 10.1088/2053-1591/aab418) (abstract)
Size Effect of Defects on the Mechanical Properties of Graphene, Y Park and S Hyun, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 72, 681-686 (2018). (DOI: 10.3938/jkps.72.681) (abstract)
Density determination and simulation of Inconel 718 alloy at normal and metastable liquid states, HP Wang and CH Zheng and PF Zou and SJ Yang and L Hu and B Wei, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 34, 436-439 (2018). (DOI: 10.1016/j.jmst.2017.10.014) (abstract)
Molecular dynamics investigation of the mechanical behavior of multi- layered graphyne and its family under tensile loading, S Rouhi and H Pourmirzaagha, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 80, 299-312 (2018). (DOI: 10.1016/j.jmgm.2017.12.018) (abstract)
Mechanically enhanced grain boundary structural phase transformation in Cu, M Aramfard and C Deng, ACTA MATERIALIA, 146, 304-313 (2018). (DOI: 10.1016/j.actamat.2017.12.062) (abstract)
Prediction and Characterization of the Microcrystal Structures of Coal with Molecular Simulation, XM Ma and XS Dong and YP Fan, ENERGY & FUELS, 32, 3097-3107 (2018). (DOI: 10.1021/acs.energyfuels.7b03698) (abstract)
Modified embedded-atom method interatomic potentials for pure Zn and Mg-Zn binary system, HS Jang and KM Kim and BJ Lee, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 60, 200-207 (2018). (DOI: 10.1016/j.calphad.2018.01.003) (abstract)
Investigation of Crystalline and Amorphous Forms of Aluminum and Its Alloys: Computational Modeling and Experiment, S Shityakov and N Roewer and CY Forster and HT Tran and W Cai and JA Broscheit, NANO, 13, 1850026 (2018). (DOI: 10.1142/S1793292018500261) (abstract)
Small nanoparticles, surface geometry and contact forces, Y Takato and ME Benson and S Sen, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20170723 (2018). (DOI: 10.1098/rspa.2017.0723) (abstract)
Vibration of carbon nanotubes with defects: order reduction methods, RB Hudson and A Sinha, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20170555 (2018). (DOI: 10.1098/rspa.2017.0555) (abstract)
Non-parametric wall model and methods of identifying boundary conditions for moments in gas flow equations, M Liao and QD To and C Leonard and V Monchiet, PHYSICS OF FLUIDS, 30, 032008 (2018). (DOI: 10.1063/1.5016278) (abstract)
Pressure-dependent Elastic Coefficients of -HMX from Molecular Simulations, N Mathew and T Sewell, PROPELLANTS EXPLOSIVES PYROTECHNICS, 43, 223-227 (2018). (DOI: 10.1002/prep.201700286) (abstract)
Shaken and stirred: Random organization reduces viscosity and dissipation in granular suspensions, C Ness and R Mari and ME Cates, SCIENCE ADVANCES, 4, eaar3296 (2018). (DOI: 10.1126/sciadv.aar3296) (abstract)
A parallel fluid-solid coupling model using LAMMPS and Palabos based on the immersed boundary method, JF Tan and TR Sinno and SL Diamond, JOURNAL OF COMPUTATIONAL SCIENCE, 25, 89-100 (2018). (DOI: 10.1016/j.jocs.2018.02.006) (abstract)
Surface Segregation of Cyclic Chains in Binary Melts of Thin Polymer Films: The Influence of Constituent Concentration, FM Gaitho and M Tsige and GT Mola and G Pellicane, POLYMERS, 10, 324 (2018). (DOI: 10.3390/polym10030324) (abstract)
Molecular Dynamics Electrospray Simulations of Coarse-Grained Ethylammonium Nitrate (EAN) and 1-Ethyl-3-Methylimidazolium Tetrafluoroborate (EMIM-BF4), NA Mehta and DA Levin, AEROSPACE, 5, 1 (2018). (DOI: 10.3390/aerospace5010001) (abstract)
Computational modeling of single-cell mechanics and cytoskeletal mechanobiology, V Rajagopal and WR Holmes and PVS Lee, WILEY INTERDISCIPLINARY REVIEWS-SYSTEMS BIOLOGY AND MEDICINE, 10, e1407 (2018). (DOI: 10.1002/wsbm.1407) (abstract)
Investigation of Lubricant Transfer and Lubricant Fragmentation in a Hard Disk Drive, YW Seo and A Rosenkranz and FE Talke, TRIBOLOGY LETTERS, 66, 17 (2018). (DOI: 10.1007/s11249-017-0970-1) (abstract)
Thickening Mechanisms of Polyisobutylene in Polyalphaolefin, M Len and US Ramasamy and S Lichter and A Martini, TRIBOLOGY LETTERS, 66, 5 (2018). (DOI: 10.1007/s11249-017-0960-3) (abstract)
Study on optical films with AgNWs using UV laser patterning, CT Pan and TL Yang and SY Wang and CK Yen and SP Ju and CW Hung and YL Shiue, OPTICAL MATERIALS, 77, 55-66 (2018). (DOI: 10.1016/j.optmat.2018.01.016) (abstract)
Fast water transport in graphene nanofluidic channels, Q Xie and MA Alibakhshi and SP Jiao and ZP Xu and M Hempel and J Kong and HG Park and CH Duan, NATURE NANOTECHNOLOGY, 13, 238-+ (2018). (DOI: 10.1038/s41565-017-0031-9) (abstract)
Controlling the polysulfide diffusion in lithium-sulfur batteries with a polymer membrane with intrinsic nanoporosity, XW Yu and SN Feng and MJ Boyer and M Lee and RC Ferrier and NA Lynd and GS Hwang and GB Wang and S Swinnea and A Manthiram, MATERIALS TODAY ENERGY, 7, 98-104 (2018). (DOI: 10.1016/j.mtener.2018.01.002) (abstract)
Temperature-dependent surface density of alkylthiol monolayers on gold nanocrystals, XP Liu and P Lu and H Zhai and YC Wu, MATERIALS RESEARCH EXPRESS, 5, 035001 (2018). (DOI: 10.1088/2053-1591/aaaff7) (abstract)
Anisotropic-Cyclicgraphene: A New Two-Dimensional Semiconducting Carbon Allotrope, M Mazdziarz and A Mrozek and W Kus and T Burczynski, MATERIALS, 11, 432 (2018). (DOI: 10.3390/ma11030432) (abstract)
Proliferation of twinning in hexagonal close-packed metals: Application to magnesium, D Sun and M Ponga and K Bhattacharya and M Ortiz, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 112, 368-384 (2018). (DOI: 10.1016/j.jmps.2017.12.009) (abstract)
Rheology of dense granular suspensions under extensional flow, O Cheal and C Ness, JOURNAL OF RHEOLOGY, 62, 501-512 (2018). (DOI: 10.1122/1.5004007) (abstract)
Multiple relaxation modes in suspensions of colloidal particles bridged by telechelic polymers, SH Wang and RG Larson, JOURNAL OF RHEOLOGY, 62, 477-490 (2018). (DOI: 10.1122/1.4995306) (abstract)
Anisotropic Wetting Characteristics of Water Droplets on Phosphorene: Roles of Layer and Defect Engineering, S Chen and Y Cheng and G Zhang and QX Pei and YW Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4622-4627 (2018). (DOI: 10.1021/acs.jpcc.7b10788) (abstract)
Morphology Evolution of Gradient-Alloyed CdxZn1-xSeyS1-y@ZnS Core-Shell Quantum Dots during Transmission Electron Microscopy Determination: A Route to Illustrate Strain Effects, JL Tang and S Huang and ZH Li and HB Shen and Z Lv and HZ Zhong, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4583-4588 (2018). (DOI: 10.1021/acs.jpcc.7b12375) (abstract)
Effect of Defects on the Mechanical Deformation Mechanisms of Metal Organic Framework-5: A Molecular Dynamics Investigation, B Zheng and F Fu and LL Wang and JL Wang and LF Du and HL Du, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4300-4306 (2018). (DOI: 10.1021/acs.jpcc.7b10928) (abstract)
Computational study on thermal conductivity of defective carbon nanomaterials: carbon nanotubes versus graphene nanoribbons, L Cui and YD Zhang and XZ Du and GS Wei, JOURNAL OF MATERIALS SCIENCE, 53, 4242-4251 (2018). (DOI: 10.1007/s10853-017-1874-z) (abstract)
Atomic-scale investigation of physical adsorption of water molecules and aggressive ions to ettringite's surfaces, S Hajilar and B Shafei, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 513, 104-116 (2018). (DOI: 10.1016/j.jcis.2017.09.019) (abstract)
First-Principles Parametrization of Polarizable Coarse-Grained Force Fields for Ionic Liquids, F Uhlig and J Zeman and J Smiatek and C Holm, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 1471-1486 (2018). (DOI: 10.1021/acs.jctc.7b00903) (abstract)
BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations, HH Fu and JC Gumbart and HC Chen and XG Shao and WS Cai and C Chipot, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 58, 556-560 (2018). (DOI: 10.1021/acs.jcim.7b00695) (abstract)
Simulation and Experimental Study on Thermal Conductivity of EMIMDEP+H2O+SWCNTs Nanofluids as a New Working Pairs, C Li and ZC Zhao and XD Zhang and TY Li, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 39, 41 (2018). (DOI: 10.1007/s10765-018-2359-2) (abstract)
Size effects of NiTi nanoparticle on thermally induced martensitic phase transformation, ZB Chen and SJ Qin and JX Shang and FH Wang and Y Chen, INTERMETALLICS, 94, 47-54 (2018). (DOI: 10.1016/j.intermet.2017.12.012) (abstract)
Water assisted liquefaction of lignocellulose biomass by ReaxFF based molecular dynamic simulations, SC Rismiller and MM Groves and M Meng and Y Dong and J Lin, FUEL, 215, 835-843 (2018). (DOI: 10.1016/j.fuel.2017.11.108) (abstract)
Impacts of cone-structured interface and aperiodicity on nanoscalethermal transport in Si/Gesuperlattices, PF Ji and YM Rong and YW Zhang and Y Tang, FRONTIERS IN ENERGY, 12, 137-142 (2018). (DOI: 10.1007/s11708-018-0532-8) (abstract)
Temperature and strain-rate dependent mechanical properties of single- layer borophene, ZD Sha and QX Pei and K Zhou and ZL Dong and YW Zhang, EXTREME MECHANICS LETTERS, 19, 39-45 (2018). (DOI: 10.1016/j.eml.2017.12.008) (abstract)
Packing of flexible nanofibers in vesicles, GJ Zou and X Yi and WP Zhu and HJ Gao, EXTREME MECHANICS LETTERS, 19, 20-26 (2018). (DOI: 10.1016/j.eml.2017.12.003) (abstract)
A domain specific language for performance portable molecular dynamics algorithms, WR Saunders and J Grant and EH Muller, COMPUTER PHYSICS COMMUNICATIONS, 224, 119-135 (2018). (DOI: 10.1016/j.cpc.2017.11.006) (abstract)
mdFoam plus : Advanced molecular dynamics in OpenFOAM, SM Longshaw and MK Borg and SB Ramisetti and J Zhang and DA Lockerby and DR Emerson and JM Reese, COMPUTER PHYSICS COMMUNICATIONS, 224, 1-21 (2018). (DOI: 10.1016/j.cpc.2017.09.029) (abstract)
Effect of strain on thermal conductivity of amorphous silicon dioxide thin films: A molecular dynamics study, HQ Gu and HR Wang, COMPUTATIONAL MATERIALS SCIENCE, 144, 133-138 (2018). (DOI: 10.1016/j.commatsci.2017.12.016) (abstract)
Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties, A Mobaraki and A Kandemir and H Yapicioglu and O Gulseren and C Sevik, COMPUTATIONAL MATERIALS SCIENCE, 144, 92-98 (2018). (DOI: 10.1016/j.commatsci.2017.12.005) (abstract)
Strengthening mechanisms of graphene coated copper under nanoindentation, YB Zhao and XH Peng and T Fu and XF Zhu and N Hu and C Yan, COMPUTATIONAL MATERIALS SCIENCE, 144, 42-49 (2018). (DOI: 10.1016/j.commatsci.2017.12.009) (abstract)
Dynamic evolution of aluminum nanoparticle impacted by RDX slab, N Wang and J Cheng and HB Li and F Du and CH Li and JJ Hu and JH Peng, CHEMICAL PHYSICS LETTERS, 695, 79-86 (2018). (DOI: 10.1016/j.cplett.2018.02.003) (abstract)
On the role of weak interface in crack blunting process in nanoscale layered composites, Y Li and Q Zhou and S Zhang and P Huang and KW Xu and F Wang and TJ Lu, APPLIED SURFACE SCIENCE, 433, 957-962 (2018). (DOI: 10.1016/j.apsusc.2017.10.002) (abstract)
Thermal conductivity of single-wall MoS2 nanotubes, SQ Li and WH Qi and SY Xiong and DQ Yu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 124, 218 (2018). (DOI: 10.1007/s00339-018-1640-3) (abstract)
New model of ethylene glycol intercalate in smectites for XRD modelling, M Szczerba and K Ufer, APPLIED CLAY SCIENCE, 153, 113-123 (2018). (DOI: 10.1016/j.clay.2017.12.010) (abstract)
A Mesoscale Model for Diffusion and Permeation of Shale Gas at Geological Depth, TX Tong and DP Cao, AICHE JOURNAL, 64, 1059-1066 (2018). (DOI: 10.1002/aic.15982) (abstract)
Effect of Sub-T-g Annealing on the Corrosion Resistance of the Cu-Zr Amorphous Alloys, SS Shin and HK Kim and JC Lee and IM Park, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 31, 273-280 (2018). (DOI: 10.1007/s40195-017-0637-9) (abstract)
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THz Generation and Detection by Fluorenone Based Organic Crystals, M Savoini and L Huber and H Cuppen and E Abreu and M Kubli and MJ Neugebauer and YL Duan and P Beaud and JL Xu and T Rasing and SL Johnson, ACS PHOTONICS, 5, 671-677 (2018). (DOI: 10.1021/acsphotonics.7b00792) (abstract)
Ionic Correlations in Random Ionomers, BR Ma and TD Nguyen and VA Pryamitsyn and MO de la Cruz, ACS NANO, 12, 2311-2318 (2018). (DOI: 10.1021/acsnano.7b07432) (abstract)
Insight into the Microenvironments of the Metal-Ionic Liquid Interface during Electrochemical CO2 Reduction, HK Lim and Y Kwon and HS Kim and J Jeon and YH Kim and JA Lim and BS Kim and J Choi and H Kim, ACS CATALYSIS, 8, 2420-2427 (2018). (DOI: 10.1021/acscatal.7b03777) (abstract)
Lattice response to the relaxation of electronic pressure of ultrafast laser-irradiated copper and nickel nanofilms, J Zhang and XL Cheng and NL He and GQ Yan, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 085401 (2018). (DOI: 10.1088/1361-648X/aaa642) (abstract)
Tunable thermal rectification in graphene/hexagonal boron nitride hybrid structures, XK Chen and JW Hu and XJ Wu and P Jia and ZH Peng and KQ Chen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 085103 (2018). (DOI: 10.1088/1361-6463/aaa7c2) (abstract)
Kosmotropic effect leads to LCST decrease in thermoresponsive polymer solutions, S Bharadwaj and PBS Kumar and S Komura and AP Deshpande, JOURNAL OF CHEMICAL PHYSICS, 148, 084903 (2018). (DOI: 10.1063/1.5012838) (abstract)
Effect of confinement on anharmonic phonon scattering and thermal conductivity in pristine silicon nanowires, Z Rashid and LY Zhu and W Li, PHYSICAL REVIEW B, 97, 075441 (2018). (DOI: 10.1103/PhysRevB.97.075441) (abstract)
Capillary waves as eigenmodes of the density correlation at liquid surfaces, J Hernandez-Munoz and E Chacon and P Tarazona, JOURNAL OF CHEMICAL PHYSICS, 148, 084702 (2018). (DOI: 10.1063/1.5020764) (abstract)
Nanoscale Probing of Interaction in Atomically Thin Layered Materials, H Rokni and W Lu, ACS CENTRAL SCIENCE, 4, 288-297 (2018). (DOI: 10.1021/acscentsci.7b00590) (abstract)
Simultaneous uniaxial extensional deformation and cylindrical confinement of block copolymers using non-equilibrium molecular dynamics, GL Shebert and YL Joo, SOFT MATTER, 14, 1389-1396 (2018). (DOI: 10.1039/c7sm01889d) (abstract)
Molecular dynamics of the halloysite nanotubes, DA Prishchenko and EV Zenkov and VV Mazurenko and RF Fakhrullin and YM Lvov and VG Mazurenko, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 5841-5849 (2018). (DOI: 10.1039/c7cp06575b) (abstract)
Molecular dynamics simulations of energy dissipation and non-thermal diffusion on amorphous solid water, A Fredon and HM Cuppen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 5569-5577 (2018). (DOI: 10.1039/c7cp06136f) (abstract)
Molecular Dynamics Simulation of Water Confinement in Disordered Aluminosilicate Subnanopores, T Ohkubo and S Gin and M Collin and Y Iwadate, SCIENTIFIC REPORTS, 8, 3761 (2018). (DOI: 10.1038/s41598-018-22015-3) (abstract)
The disclosure of mesoscale behaviour of a 3d-SMM monolayer on Au(111) through a multilevel approach, GF Garcia and A Lunghi and F Totti and R Sessoli, NANOSCALE, 10, 4096-4104 (2018). (DOI: 10.1039/c7nr06320b) (abstract)
Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination, M Raju and PB Govindaraju and ACT van Duin and M Ihme, NANOSCALE, 10, 3969-3980 (2018). (DOI: 10.1039/c7nr07963j) (abstract)
Tuning Drop Motion by Chemical Chessboard-Patterned Surfaces: A Many- Body Dissipative Particle Dynamics Study, CS Lin and S Chen and LL Xiao and Y Liu, LANGMUIR, 34, 2708-2715 (2018). (DOI: 10.1021/acs.langmuir.7b04162) (abstract)
Interpretation of the Vibrational Spectra of Glassy Polymers Using Coarse-Grained Simulations, R Milkus and C Ness and VV Palyulin and J Weber and A Lapkin and A Zaccone, MACROMOLECULES, 51, 1559-1572 (2018). (DOI: 10.1021/acs.macromol.7b02352) (abstract)
Atomic Structure of Intrinsic and Electron-Irradiation-Induced Defects in MoTe2, K Elibol and T Susi and G Argentero and MRA Monazam and TJ Pennycook and JC Meyer and J Kotakoski, CHEMISTRY OF MATERIALS, 30, 1230-1238 (2018). (DOI: 10.1021/acs.chemmater.7b03760) (abstract)
Impact of local symmetry breaking on the physical properties of tetrahedral liquids, R Shi and H Tanaka, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 1980-1985 (2018). (DOI: 10.1073/pnas.1717233115) (abstract)
Immobile defects in ferroelastic walls: Wall nucleation at defect sites, X He and EKH Salje and X Ding and J Sun, APPLIED PHYSICS LETTERS, 112, 092904 (2018). (DOI: 10.1063/1.5021542) (abstract)
Local structure evolutions of metallic glasses during shear deformation investigated by computer simulations, MH Yang and JH Li and BX Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 735, 1023-1030 (2018). (DOI: 10.1016/j.jallcom.2017.11.150) (abstract)
Closed-edged bilayer phosphorene nanoribbons producing from collapsing armchair phosphorene nanotubes, XB Liao and H Xiao and XB Lu and YL Chen and XY Shi and X Chen, NANOTECHNOLOGY, 29, 085707 (2018). (DOI: 10.1088/1361-6528/aaa52d) (abstract)
Precipitation of binary quasicrystals along dislocations, ZQ Yang and LF Zhang and MF Chisholm and XZ Zhou and HQ Ye and SJ Pennycook, NATURE COMMUNICATIONS, 9, 809 (2018). (DOI: 10.1038/s41467-018-03250-8) (abstract)
Mechanical characterization of diesel soot nanoparticles: in situ compression in a transmission electron microscope and simulations, IZ Jenei and F Dassenoy and T Epicier and A Khajeh and A Martini and D Uy and H Ghaednia and A Gangopadhyay, NANOTECHNOLOGY, 29, 085703 (2018). (DOI: 10.1088/1361-6528/aaa2aa) (abstract)
Molecular-Level Recognition of Interaction Mechanism between Graphene Oxides in Solvent Media, YZ Jin and ZJ Xu and YA Guo and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4063-4072 (2018). (DOI: 10.1021/acs.jpcc.7b12017) (abstract)
Solvation of Methyl Lactate in Water: Molecular Dynamics Studies, S Palchowdhury and BL Bhargava, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 2113-2120 (2018). (DOI: 10.1021/acs.jpcb.7b12248) (abstract)
Dynamic behavior of a rotary nanomotor in argon environments, K Cai and J Shi and JZ Yu and QH Qin, SCIENTIFIC REPORTS, 8, 3511 (2018). (DOI: 10.1038/s41598-018-21694-2) (abstract)
First-Order Interfacial Transformations with a Critical Point: Breaking the Symmetry at a Symmetric Tilt Grain Boundary, SF Yang and NX Zhou and H Zheng and SP Ong and J Luo, PHYSICAL REVIEW LETTERS, 120, 085702 (2018). (DOI: 10.1103/PhysRevLett.120.085702) (abstract)
Solid, liquid, and interfacial properties of TiAl alloys: parameterization of a new modified embedded atom method model, ST Sun and BR Ramachandran and CD Wick, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 075002 (2018). (DOI: 10.1088/1361-648X/aaa52c) (abstract)
Molecular investigation of evaporation of biodroplets containing single-strand DNA on graphene surface, F Akbari and M Foroutan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 4936-4952 (2018). (DOI: 10.1039/c7cp07932j) (abstract)
Self-assembly of bis-salphen compounds: from semiflexible chains to webs of nanorings, SV Pyrlin and NDM Hine and AW Kleij and MMD Ramos, SOFT MATTER, 14, 1181-1194 (2018). (DOI: 10.1039/c7sm02371e) (abstract)
Reduction of the thermal conductivity of a graphene/hBN heterobilayer via interlayer sp(3) bonds, T Iwata and K Shintani, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 5217-5226 (2018). (DOI: 10.1039/c7cp07345c) (abstract)
Molecular dynamics simulation of a nanofluidic energy absorption system: effects of the chiral vector of carbon nanotubes, SH Ganjiani and AH Nezhad, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 5140-5148 (2018). (DOI: 10.1039/c7cp07395j) (abstract)
Atomistic insights into the nanofluid transport through an ultra- confined capillary, X Wang and ZL Zhang and O Torsaeter and JY He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 4831-4839 (2018). (DOI: 10.1039/c7cp08140e) (abstract)
The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface, YT Yu and NMA Krishnan and MM Smedskjaer and G Sant and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 148, 074503 (2018). (DOI: 10.1063/1.5010934) (abstract)
Effects of chemically heterogeneous nanoparticles on polymer dynamics: insights from molecular dynamics simulations, ZJ Zheng and FZ Li and J Liu and R Pastore and G Raos and YP Wu and LQ Zhang, SOFT MATTER, 14, 1219-1226 (2018). (DOI: 10.1039/c7sm02414b) (abstract)
Impact of screw and edge dislocations on the thermal conductivity of individual nanowires and bulk GaN: a molecular dynamics study, K Termentzidis and M Isaiev and A Salnikova and I Belabbas and D Lacroix and J Kioseoglou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 5159-5172 (2018). (DOI: 10.1039/c7cp07821h) (abstract)
Structural transformations of carbon and boron nitride nanoscrolls at high impact collisions, CF Woellner and LD Machado and PAS Autreto and JM de Sousa and DS Galvao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 4911-4916 (2018). (DOI: 10.1039/c7cp07402f) (abstract)
Mechanical and thermal properties of grain boundary in a planar heterostructure of graphene and hexagonal boron nitride, YF Li and AR Wei and H Ye and HM Yao, NANOSCALE, 10, 3497-3508 (2018). (DOI: 10.1039/c7nr07306b) (abstract)
Molecular dynamics simulations of gallium nitride nanosheets under uniaxial and biaxial tensile loads, S Rouhi and H Pourmirzaagha and MO Bidgoli, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850051 (2018). (DOI: 10.1142/S0217979218500510) (abstract)
Biomining of MoS2 with Peptide-based Smart Biomaterials, S Cetinel and WZ Shen and M Aminpour and P Bhomkar and F Wang and ER Borujeny and K Sharma and N Nayebi and C Montemagno, SCIENTIFIC REPORTS, 8, 3374 (2018). (DOI: 10.1038/s41598-018-21692-4) (abstract)
Generalized thermodynamics of phase equilibria in scalar active matter, AP Solon and J Stenhammar and ME Cates and Y Kafri and J Tailleur, PHYSICAL REVIEW E, 97, 020602 (2018). (DOI: 10.1103/PhysRevE.97.020602) (abstract)
Distributions of pore sizes and atomic densities in binary mixtures revealed by molecular dynamics simulations, MA Makeev and NV Priezjev, PHYSICAL REVIEW E, 97, 023002 (2018). (DOI: 10.1103/PhysRevE.97.023002) (abstract)
Multimodal, pH Sensitive, and Magnetically Assisted Carrier of Doxorubicin Designed and Analyzed by Means of Computer Simulations, P Wolski and K Nieszporek and T Panczyk, LANGMUIR, 34, 2543-2550 (2018). (DOI: 10.1021/acs.langmuir.7b04211) (abstract)
Water Diffusion Mechanism in Carbon Nanotube and Polyamide Nanocomposite Reverse Osmosis Membranes: A Possible Percolation-Hopping Mechanism, T Araki and R Cruz-Silva and S Tejima and J Ortiz-Medina and A Morelos-Gomez and K Takeuchi and T Hayashi and M Terrones and M Endo, PHYSICAL REVIEW APPLIED, 9, 024018 (2018). (DOI: 10.1103/PhysRevApplied.9.024018) (abstract)
On mechanical behaviors of few-layer black phosphorus, LL Li and J Yang, SCIENTIFIC REPORTS, 8, 3227 (2018). (DOI: 10.1038/s41598-018-21633-1) (abstract)
Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard-Jones potential, IL Geada and H Ramezani-Dakhel and T Jamil and M Sulpizi and H Heinz, NATURE COMMUNICATIONS, 9, 716 (2018). (DOI: 10.1038/s41467-018-03137-8) (abstract)
Role of first-neighbor geometry in the electronic and mechanical properties of atomic contacts, C Sabater and W Dednam and MR Calvo and MA Fernandez and C Untiedt and MJ Caturla, PHYSICAL REVIEW B, 97, 075418 (2018). (DOI: 10.1103/PhysRevB.97.075418) (abstract)
Stability of a stationary plane-parallel flow of a ternary fluid between two vertical plates maintained at constant different temperatures, T Lyubimova and N Lobov and V Shevtsova, EUROPEAN PHYSICAL JOURNAL E, 41, 23 (2018). (DOI: 10.1140/epje/i2018-11628-5) (abstract)
Effects of electrostatic interactions on ligand dissociation kinetics, A Erbas and MO de la Cruz and JF Marko, PHYSICAL REVIEW E, 97, 022405 (2018). (DOI: 10.1103/PhysRevE.97.022405) (abstract)
Collapsed adhesion of carbon nanotubes on silicon substrates: continuum mechanics and atomistic simulations, XB Yuan and YS Wang, NANOTECHNOLOGY, 29, 075705 (2018). (DOI: 10.1088/1361-6528/aaa2db) (abstract)
A nano continuous variable transmission system from nanotubes, K Cai and J Shi and YM Xie and QH Qin, NANOTECHNOLOGY, 29, 075707 (2018). (DOI: 10.1088/1361-6528/aaa286) (abstract)
Chemically bound water in brown coal and impact of ambient oxidation on its characteristics, S Kim, FUEL, 214, 293-299 (2018). (DOI: 10.1016/j.fuel.2017.10.018) (abstract)
A compatible high-order meshless method for the Stokes equations with applications to suspension flows, N Trask and M Maxey and XZ Hu, JOURNAL OF COMPUTATIONAL PHYSICS, 355, 310-326 (2018). (DOI: 10.1016/j.jcp.2017.10.039) (abstract)
Size-dependent torsional deformation of silicon nanowires, XR Zhuo and HG Beom, MATERIALS LETTERS, 213, 48-50 (2018). (DOI: 10.1016/j.matlet.2017.11.011) (abstract)
A dissipative particle dynamics method for arbitrarily complex geometries, Z Li and X Bian and YH Tang and GE Karniadakis, JOURNAL OF COMPUTATIONAL PHYSICS, 355, 534-547 (2018). (DOI: 10.1016/j.jcp.2017.11.014) (abstract)
Diffusion coefficients of Mg isotopes in MgSiO3 and Mg2SiO4 melts calculated by first-principles molecular dynamics simulations, XH Liu and YH Qi and DY Zheng and C Zhou and LX He and F Huang, GEOCHIMICA ET COSMOCHIMICA ACTA, 223, 364-376 (2018). (DOI: 10.1016/j.gca.2017.12.007) (abstract)
Model of directed lines for square ice with second-neighbor and third- neighbor interactions, MV Kirov, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 492, 2046-2055 (2018). (DOI: 10.1016/j.physa.2017.11.122) (abstract)
Microstructure formation of metallic nanoglasses: Insights from molecular dynamics simulations, O Adjaoud and K Albe, ACTA MATERIALIA, 145, 322-330 (2018). (DOI: 10.1016/j.actamat.2017.12.014) (abstract)
Elasticity and strength of silica aerogels: A molecular dynamics study on large volumes, W Goncalves and J Morthomas and P Chantrenne and M Perez and G Foray and CL Martin, ACTA MATERIALIA, 145, 165-174 (2018). (DOI: 10.1016/j.actamat.2017.12.005) (abstract)
Metastable phase transformation and deformation twinning induced hardening-stiffening mechanism in compression of silicon nanoparticles, Y Hong and N Zhang and MA Zaeem, ACTA MATERIALIA, 145, 8-18 (2018). (DOI: 10.1016/j.actamat.2017.11.034) (abstract)
Debye temperature for binary alloys and its relationship with cohesive energy, KW Tang and TR Wang and WH Qi and YJ Li, PHYSICA B-CONDENSED MATTER, 531, 95-101 (2018). (DOI: 10.1016/j.physb.2017.12.025) (abstract)
Deformation mechanisms at multiple pop-ins under spherical nanoindentation of (111) Si, J Han and JP Sun and S Xu and D Song and H Liu and Y Han and L Fang, COMPUTATIONAL MATERIALS SCIENCE, 143, 480-485 (2018). (DOI: 10.1016/j.commatsci.2017.11.052) (abstract)
Molecular dynamics simulation of cyclic indentation in Fe-based amorphous alloy, HR Lashgari and C Tang and D Chu and S Li, COMPUTATIONAL MATERIALS SCIENCE, 143, 473-479 (2018). (DOI: 10.1016/j.commatsci.2017.11.045) (abstract)
The cluster-plus-glue-atom models of solid solution CuNi alloys: A first-principles study, J Lu and SY Ma and XX Wang and SQ Wang, COMPUTATIONAL MATERIALS SCIENCE, 143, 439-445 (2018). (DOI: 10.1016/j.commatsci.2017.11.046) (abstract)
Strain induced phase transformation in zirconium thin films, Z Islam and A Haque, COMPUTATIONAL MATERIALS SCIENCE, 143, 425-430 (2018). (DOI: 10.1016/j.commatsci.2017.11.032) (abstract)
Atomistic insights into the prismatic dislocation loop on Al (100) during nanoindentation investigated by molecular dynamics, SS Jiao and WJ Tu and PG Zhang and W Zhang and LG Qin and ZM Sun and J Chen, COMPUTATIONAL MATERIALS SCIENCE, 143, 384-390 (2018). (DOI: 10.1016/j.commatsci.2017.11.031) (abstract)
Crystallization behaviors and mechanical properties of carbon nanotube encapsulated copper nanowires, YG Zheng and J Sun and HF Ye and JY Zhang and HW Zhang, COMPUTATIONAL MATERIALS SCIENCE, 143, 350-359 (2018). (DOI: 10.1016/j.commatsci.2017.11.012) (abstract)
Orientation dependence in nanocutting of Fe single crystals: A molecular-dynamics study, IA Alhafez and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 143, 286-294 (2018). (DOI: 10.1016/j.commatsci.2017.11.013) (abstract)
Simulation of defect formation, amorphization and cluster formation processes in nc-TiN/a-Si3N4 nanocomposite under Xe irradiation, VV Uglov and IV Safronov and GE Remnev and IA Saladukhin and NT Kvasov and NN Dorozhkin and VI Shymanski, COMPUTATIONAL MATERIALS SCIENCE, 143, 143-156 (2018). (DOI: 10.1016/j.commatsci.2017.10.046) (abstract)
Effects of recovery and side flow on surface generation in nano-cutting of single crystal silicon, FF Xu and FZ Fang and XD Zhang, COMPUTATIONAL MATERIALS SCIENCE, 143, 133-142 (2018). (DOI: 10.1016/j.commatsci.2017.11.002) (abstract)
Predicted structural and mechanical properties of activated carbon by molecular simulation, PY Yang and SP Ju and SM Huang, COMPUTATIONAL MATERIALS SCIENCE, 143, 43-54 (2018). (DOI: 10.1016/j.commatsci.2017.10.051) (abstract)
Molecular dynamics based simulations to study failure morphology of hydroxyl and epoxide functionalised graphene, A Verma and A Parashar, COMPUTATIONAL MATERIALS SCIENCE, 143, 15-26 (2018). (DOI: 10.1016/j.commatsci.2017.10.048) (abstract)
Molecular Dynamics Simulation of Basal Spacing, Energetics, and Structure Evolution of a Kaolinite-Formamide Intercalation Complex and Their Interfacial Interaction, S Zhang and QF Liu and F Gao and BJ Teppen, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 3341-3349 (2018). (DOI: 10.1021/acs.jpcc.7b10234) (abstract)
Ion Solvation and Dynamics at Solid Electrolyte Interphases: A Long Way from Bulk?, L Raguette and R Jorn, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 3219-3232 (2018). (DOI: 10.1021/acs.jpcc.7b11472) (abstract)
Molecular Dynamics Simulations of the Oil-Detachment from the Hydroxylated Silica Surface: Effects of Surfactants, Electrostatic Interactions, and Water Flows on the Water Molecular Channel Formation, J Tang and Z Qu and JH Luo and LY He and PM Wang and P Zhang and XQ Tang and Y Pei and B Ding and BL Peng and YQ Huang, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 1905-1918 (2018). (DOI: 10.1021/acs.jpcb.7b09716) (abstract)
Tensile behavior of Cu50Zr50 metallic glass nanowire with a B2 crystalline precipitate, M Sepulveda-Macias and N Amigo and G Gutierrez, PHYSICA B-CONDENSED MATTER, 531, 64-69 (2018). (DOI: 10.1016/j.physb.2017.12.005) (abstract)
Development of a Coarse-Grained Model of Collagen-Like Peptide (CLP) for Studies of CLP Triple Helix Melting, JE Condon and A Jayaraman, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 1929-1939 (2018). (DOI: 10.1021/acs.jpcb.7b10916) (abstract)
The extent of the glass transition from molecular simulation revealing an overcrank effect, F Godey and A Fleury and A Ghoufi and A Soldera, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 255-261 (2018). (DOI: 10.1002/jcc.25069) (abstract)
Wetting properties of structured interfaces composed of surface- attached spherical nanoparticles, B Bhattarai and NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 143, 497-504 (2018). (DOI: 10.1016/j.commatsci.2017.11.036) (abstract)
Molecular dynamics simulation of the melting behavior of copper nanorod, JC Zhang and XY Wang and YY Zhu and TL Shi and ZR Tang and M Li and GL Liao, COMPUTATIONAL MATERIALS SCIENCE, 143, 248-254 (2018). (DOI: 10.1016/j.commatsci.2017.11.011) (abstract)
Effect of symmetric and asymmetric tilt grain boundaries on the tensile behaviour of bcc-Niobium, D Singh and A Parashar, COMPUTATIONAL MATERIALS SCIENCE, 143, 126-132 (2018). (DOI: 10.1016/j.commatsci.2017.11.005) (abstract)
Molecular dynamics simulations of structural and melting properties of Li2SiO3, SG Ma and SC Li and T Gao and YH Shen and XJ Chen and CJ Xiao and TC Lu, CERAMICS INTERNATIONAL, 44, 3381-3387 (2018). (DOI: 10.1016/j.ceramint.2017.11.128) (abstract)
Sample-size-dependent surface dislocation nucleation in nanoscale crystals, QJ Li and B Xu and S Hara and J Li and E Ma, ACTA MATERIALIA, 145, 19-29 (2018). (DOI: 10.1016/j.actamat.2017.11.048) (abstract)
The negative Poisson's ratio in graphene-based carbon foams, J Zhang and QL Xiong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 4597-4605 (2018). (DOI: 10.1039/c7cp06983a) (abstract)
Friction induced structural transformations of water monolayers at graphene/Cu interfaces, HF Cai and YF Guo and WL Guo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 4137-4143 (2018). (DOI: 10.1039/c7cp08035b) (abstract)
Carbon diffusion paths and segregation at high-angle tilt grain boundaries in alpha-Fe studied by using a kinetic activation-relation technique, OA Restrepo and N Mousseau and M Trochet and F El-Mellouhi and O Bouhali and CS Becquart, PHYSICAL REVIEW B, 97, 054309 (2018). (DOI: 10.1103/PhysRevB.97.054309) (abstract)
Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics, TT Zhou and SV Zybin and WA Goddard and T Cheng and S Naserifar and A Jaramillo-Botero and FL Huang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 3953-3969 (2018). (DOI: 10.1039/c7cp07321f) (abstract)
Anti-fouling graphene-based membranes for effective water desalination, DH Seo and S Pineda and YC Woo and M Xie and AT Murdock and EYM Ang and Y Jiao and MJ Park and SI Lim and M Lawn and FF Borghi and ZJ Han and S Gray and G Millar and AJ Du and HK Shon and TY Ng and K Ostrikov, NATURE COMMUNICATIONS, 9, 683 (2018). (DOI: 10.1038/s41467-018-02871-3) (abstract)
Thermal conductivity of suspended few-layer MoS2, A Aiyiti and SQ Hu and CR Wang and Q Xi and ZF Cheng and MG Xia and YL Ma and JB Wu and J Guo and QL Wang and J Zhou and J Chen and XF Xu and BW Li, NANOSCALE, 10, 2727-2734 (2018). (DOI: 10.1039/c7nr07522g) (abstract)
An analytic investigation for the edge effect on mechanical properties of graphene nanoribbons, GR Han and JS Sun and JW Jiang, JOURNAL OF APPLIED PHYSICS, 123, 064301 (2018). (DOI: 10.1063/1.5012562) (abstract)
Structure and Gas Transport at the Polymer-Zeolite Interface: Insights from Molecular Dynamics Simulations, RC Dutta and SK Bhatia, ACS APPLIED MATERIALS & INTERFACES, 10, 5992-6005 (2018). (DOI: 10.1021/acsami.7b17470) (abstract)
Anomalous vibrational properties in the continuum limit of glasses, M Shimada and H Mizuno and A Ikeda, PHYSICAL REVIEW E, 97, 022609 (2018). (DOI: 10.1103/PhysRevE.97.022609) (abstract)
Raman spectroscopy of femtosecond multipulse irradiation of vitreous silica: Experiment and simulation, NS Shcheblanov and ME Povarnitsyn and KN Mishchik and A Tanguy, PHYSICAL REVIEW B, 97, 054106 (2018). (DOI: 10.1103/PhysRevB.97.054106) (abstract)
Illustrating the Molecular Origin of Mechanical Stress in Ductile Deformation of Polymer Glasses, XX Li and JN Liu and ZN Liu and M Tsige and SQ Wang, PHYSICAL REVIEW LETTERS, 120, 077801 (2018). (DOI: 10.1103/PhysRevLett.120.077801) (abstract)
Microstructure of Crystallizable alpha-Olefin Molecular Bottlebrushes: Isotactic and Atactic Poly(1-octadecene), CR Lopez-Barron and AH Tsou and JM Younker and AI Norman and JJ Schaefer and JR Hagadorn and JA Throckmorton, MACROMOLECULES, 51, 872-883 (2018). (DOI: 10.1021/acs.macromol.7b02524) (abstract)
Molecular Simulations of the Hydration Behavior of a Zwitterion Brush Array and Its Antifouling Property in an Aqueous Environment, Y Xiang and RG Xu and YS Leng, LANGMUIR, 34, 2245-2257 (2018). (DOI: 10.1021/acs.langmuir.7b03386) (abstract)
Dynamically generated patterns in dense suspensions of active filaments, KR Prathyusha and S Henkes and R Sknepnek, PHYSICAL REVIEW E, 97, 022606 (2018). (DOI: 10.1103/PhysRevE.97.022606) (abstract)
Thermal Conductivity of Graphene-hBN Superlattice Ribbons, IM Felix and LFC Pereira, SCIENTIFIC REPORTS, 8, 2737 (2018). (DOI: 10.1038/s41598-018-20997-8) (abstract)
Strong anharmonic phonon scattering induced giant reduction of thermal conductivity in PbTe nanotwin boundary, YG Zhou and JY Yang and L Cheng and M Hu, PHYSICAL REVIEW B, 97, 085304 (2018). (DOI: 10.1103/PhysRevB.97.085304) (abstract)
The Importance of Phonons with Negative Phase Quotient in Disordered Solids, HR Seyf and W Lv and A Rohskopf and A Henry, SCIENTIFIC REPORTS, 8, 2627 (2018). (DOI: 10.1038/s41598-018-20704-7) (abstract)
Liquid-Evaporation-Assisted Self-Folding of One-Dimensional Nanomaterials, QC Liu and BX Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 3078-3090 (2018). (DOI: 10.1021/acs.jpcc.7b11260) (abstract)
Multiscale Modeling of Heat Dissipation in 2D Transistors Based on Phosphorene and Silicene, HG Zhang and HY Wang and SY Xiong and HX Han and ST Volz and YX Ni, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 2641-2647 (2018). (DOI: 10.1021/acs.jpcc.7b12333) (abstract)
Sensing mechanism of ethanol and acetone at room temperature by SnO2 nano-columns synthesized by aerosol routes: theoretical calculations compared to experimental results, AA Abokifa and K Haddad and J Fortner and CS Lo and P Biswas, JOURNAL OF MATERIALS CHEMISTRY A, 6, 2053-2066 (2018). (DOI: 10.1039/c7ta09535j) (abstract)
Abnormal separation of the silicon-oxygen bond in the liquid layering transition of silicon dioxide in a nanoslit, ZC Wang and T Li and YR Duan and WK Wu and ZY Zhao and Y Liu and H Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 3724-3734 (2018). (DOI: 10.1039/c7cp06843c) (abstract)
Mechanical stability of a nanotube from monolayer black phosphorus with the 110 direction as the tube's circumference or generatrix, ZQ Zhao and H Yin and K Cai and WQ Zhou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 3465-3473 (2018). (DOI: 10.1039/c7cp07662b) (abstract)
Machine learning of correlated dihedral potentials for atomistic molecular force fields, P Friederich and M Konrad and T Strunk and W Wenzel, SCIENTIFIC REPORTS, 8, 2559 (2018). (DOI: 10.1038/s41598-018-21070-0) (abstract)
Hierarchical collective motion of a mixture of active dipolar Janus particles and passive charged colloids in two dimensions, J Harder and A Cacciuto, PHYSICAL REVIEW E, 97, 022603 (2018). (DOI: 10.1103/PhysRevE.97.022603) (abstract)
Edge orientation dependent nanoscale friction, HW Zhang and TC Chang, NANOSCALE, 10, 2447-2453 (2018). (DOI: 10.1039/c7nr07839k) (abstract)
Computational investigation of non-covalent interactions in 1-butyl 3-methylimidazolium/bis(trifluoromethylsulfonyl)imide bmimTf2N in EMD and NEMD, EG Blanco-Diaz and EA Vazquez-Montelongo and GA Cisneros and EO Castrejon-Gonzalez, JOURNAL OF CHEMICAL PHYSICS, 148, 054303 (2018). (DOI: 10.1063/1.5017987) (abstract)
Dislocation binding as an origin for the improvement of room temperature ductility in Mg alloys, KH Kim and JH Hwang and HS Jang and JB Jeon and NJ Kim and BJ Lee, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 715, 266-275 (2018). (DOI: 10.1016/j.msea.2018.01.010) (abstract)
Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal-Organic Framework Zn-2(dobpdc), AC Forse and MI Gonzalez and RL Siegelman and VJ Witherspoon and S Jawahery and R Mercado and PJ Milner and JD Martell and B Smit and B Blumich and JR Long and JA Reimer, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 1663-1673 (2018). (DOI: 10.1021/jacs.7b09453) (abstract)
All-atom simulation of molecular orientation in vapor-deposited organic light-emitting diodes, Y Youn and D Yoo and H Song and Y Kang and KY Kim and SH Jeon and Y Cho and K Chae and S Han, JOURNAL OF MATERIALS CHEMISTRY C, 6, 1015-1022 (2018). (DOI: 10.1039/c7tc05278b) (abstract)
Effects of Al addition on atomic structure of Cu-Zr metallic glass, F Li and HJ Zhang and XJ Liu and YC Dong and CY Yu and ZP Lu, JOURNAL OF APPLIED PHYSICS, 123, 055101 (2018). (DOI: 10.1063/1.5008841) (abstract)
Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids, BQ Cheng and M Ceriotti, PHYSICAL REVIEW B, 97, 054102 (2018). (DOI: 10.1103/PhysRevB.97.054102) (abstract)
Development of a machine learning potential for graphene, P Rowe and G Csanyi and D Alfe and A Michaelides, PHYSICAL REVIEW B, 97, 054303 (2018). (DOI: 10.1103/PhysRevB.97.054303) (abstract)
Contact mechanics of graphene-covered metal surfaces, A Klemenz and A Gola and M Moseler and L Pastewka, APPLIED PHYSICS LETTERS, 112, 061601 (2018). (DOI: 10.1063/1.5006770) (abstract)
Hard-sphere-like dynamics in highly concentrated alpha-crystallin suspensions, P Vodnala and N Karunaratne and L Lurio and GM Thurston and M Vega and E Gaillard and S Narayanan and A Sandy and QT Zhang and EM Dufresne and G Foffi and P Grybos and P Kmon and P Maj and R Szczygiel, PHYSICAL REVIEW E, 97, 020601 (2018). (DOI: 10.1103/PhysRevE.97.020601) (abstract)
Evolving affinity between Coulombic reversibility and hysteretic phase transformations in nano-structured silicon-based lithium-ion batteries, K Ogata and S Jeon and DS Ko and IS Jung and JH Kim and K Ito and Y Kubo and K Takei and S Saito and YH Cho and H Park and J Jang and HG Kim and JH Kim and YS Kim and W Choi and M Koh and K Uosaki and SG Doo and Y Hwang and S Han, NATURE COMMUNICATIONS, 9, 479 (2018). (DOI: 10.1038/s41467-018-02824-w) (abstract)
Study of Nanoscale Friction Behaviors of Graphene on Gold Substrates Using Molecular Dynamics, PZ Zhu and R Li, NANOSCALE RESEARCH LETTERS, 13, 34 (2018). (DOI: 10.1186/s11671-018-2451-3) (abstract)
Nonmonotonic Classical Magnetoconductivity of a Two-Dimensional Electron Gas in a Disordered Array of Obstacles, NH Siboni and J Schluck and K Pierz and HW Schumacher and D Kazazis and J Horbach and T Heinzel, PHYSICAL REVIEW LETTERS, 120, 056601 (2018). (DOI: 10.1103/PhysRevLett.120.056601) (abstract)
Polymer translocation under a pulling force: Scaling arguments and threshold forces, T Menais, PHYSICAL REVIEW E, 97, 022501 (2018). (DOI: 10.1103/PhysRevE.97.022501) (abstract)
Thermal expansion producing easier formation of a black phosphorus nanotube from nanoribbon on carbon nanotube, J Cao and K Cai, NANOTECHNOLOGY, 29, 055603 (2018). (DOI: 10.1088/1361-6528/aaa053) (abstract)
Current density effects on the microstructure of zirconium thin films, Z Islam and BM Wang and A Haque, SCRIPTA MATERIALIA, 144, 18-21 (2018). (DOI: 10.1016/j.scriptamat.2017.09.032) (abstract)
Molecular dynamics simulations of tensile deformation of gradient nano- grained copper film, K Zhou and T Zhang and B Liu and YJ Yao, COMPUTATIONAL MATERIALS SCIENCE, 142, 389-394 (2018). (DOI: 10.1016/j.commatsci.2017.10.043) (abstract)
Non-Schmid behavior of extended dislocations in computer simulations of magnesium, A Ostapovets and O Vatazhuk, COMPUTATIONAL MATERIALS SCIENCE, 142, 261-267 (2018). (DOI: 10.1016/j.commatsci.2017.10.028) (abstract)
Atomic-scale dynamics and mechanical response of geopolymer binder under nanoindentation, MR Sadat and S Bringuier and K Muralidharan and G Frantziskonis and LY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 142, 227-236 (2018). (DOI: 10.1016/j.commatsci.2017.10.026) (abstract)
Understanding the structural evolution under the oscillatory shear field to determine the viscoelastic behavior of nanorod filled polymer nanocomposites, YY Gao and FY Hu and YP Wu and J Liu and LQ Zhang, COMPUTATIONAL MATERIALS SCIENCE, 142, 192-199 (2018). (DOI: 10.1016/j.commatsci.2017.09.051) (abstract)
Investigation on tensile properties of nanocrystalline titanium with ultra-small grain size, L Chang and CY Zhou and J Li and XH He, COMPUTATIONAL MATERIALS SCIENCE, 142, 135-144 (2018). (DOI: 10.1016/j.commatsci.2017.10.017) (abstract)
Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals, C O'Brien and C Barr and P Price and K Hattar and S Foiles, JOURNAL OF MATERIALS SCIENCE, 53, 2911-2927 (2018). (DOI: 10.1007/s10853-017-1706-1) (abstract)
Molecular dynamics-based multiscale damage initiation model for CNT/epoxy nanopolymers, N Subramanian and B Koo and A Rai and A Chattopadhyay, JOURNAL OF MATERIALS SCIENCE, 53, 2604-2617 (2018). (DOI: 10.1007/s10853-017-1733-y) (abstract)
Mesoscience based on the EMMS principle of compromise in competition, JH Li and WL Huang and JH Chen and W Ge and CF Hou, CHEMICAL ENGINEERING JOURNAL, 333, 327-335 (2018). (DOI: 10.1016/j.cej.2017.09.162) (abstract)
Insights on the mechanism of water-alcohol separation in multilayer graphene oxide membranes: Entropic versus enthalpic factors, DD Borges and CF Woellner and PAS Autreto and DS Galvao, CARBON, 127, 280-286 (2018). (DOI: 10.1016/j.carbon.2017.11.020) (abstract)
Lattice thermal conductivity of graphene nanostructures, M Saiz-Bretin and AV Malyshev and F Dominguez-Adame and D Quigley and RA Romer, CARBON, 127, 64-69 (2018). (DOI: 10.1016/j.carbon.2017.10.048) (abstract)
Gas adsorption and dynamics in Pillared Graphene Frameworks, A Pedrielli and S Taioli and G Garberoglio and NM Pugno, MICROPOROUS AND MESOPOROUS MATERIALS, 257, 222-231 (2018). (DOI: 10.1016/j.micromeso.2017.08.034) (abstract)
Comparing the mechanical response of di-, tri-, and tetra-functional resin epoxies with reactive molecular dynamics, MS Radue and BD Jensen and S Gowtham and DR Klimek-McDonald and JA King and GM Odegard, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 255-264 (2018). (DOI: 10.1002/polb.24539) (abstract)
Atomistic modeling of grain boundary behavior under shear conditions in magnesium and magnesium-based binary alloys, MK Nahhas and S Groh, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 113, 108-118 (2018). (DOI: 10.1016/j.jpcs.2017.10.017) (abstract)
Spurious heat conduction behavior of finite-size graphene nanoribbon under extreme uniaxial strain caused by the AIREBO potential, XM Yang and SH Wu and JX Xu and BY Cao and AC To, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 96, 46-53 (2018). (DOI: 10.1016/j.physe.2017.10.006) (abstract)
Computer study the oxygen release from Al melts, AY Galashev and OR Rakhmanova, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 025003 (2018). (DOI: 10.1088/1361-651X/aa98f2) (abstract)
Molecular dynamics simulation of crack initiation and propagation in bcc iron under load within spur gear tooth root, Z Zhao and F Chu, FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES, 41, 323-335 (2018). (DOI: 10.1111/ffe.12681) (abstract)
Understanding homogeneous nucleation in solidification of aluminum by molecular dynamics simulations, A Mahata and MA Zaeem and MI Baskes, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 025007 (2018). (DOI: 10.1088/1361-651X/aa9f36) (abstract)
ENDF/B-VIII.0: The 8th Major Release of the Nuclear Reaction Data Library with CIELO-project Cross Sections, New Standards and Thermal Scattering Data, DA Brown and MB Chadwick and R Capote and AC Kahler and A Trkov and MW Herman and AA Sonzogni and Y Danon and AD Carlson and M Dunn and DL Smith and GM Hale and G Arbanas and R Arcilla and CR Bates and B Beck and B Becker and F Brown and RJ Casperson and J Conlin and DE Cullen and MA Descalle and R Firestone and T Gaines and KH Guber and AI Hawari and J Holmes and TD Johnson and T Kawano and BC Kiedrowski and AJ Koning and S Kopecky and L Leal and JP Lestone and C Lubitz and JIM Damian and CM Mattoon and EA McCutchan and S Mughabghab and P Navratil and D Neudecker and GPA Nobre and G Noguere and M Paris and MT Pigni and AJ Plompen and B Pritychenko and VG Pronyaev and D Roubtsov and D Rochman and P Romano and P Schillebeeckx and S Simakov and M Sin and I Sirakov and B Sleaford and V Sobes and ES Soukhovitskii and I Stetcu and P Talou and I Thompson and S van der Marck and L Welser-Sherrill and D Wiarda and M White and JL Wormald and RQ Wright and M Zerkle and G Zerovnik and Y Zhu, NUCLEAR DATA SHEETS, 148, 1-142 (2018). (DOI: 10.1016/j.nds.2018.02.001) (abstract)
Surface chemistry effects on heterogeneous clathrate hydrate nucleation: A molecular dynamics study, RS DeFever and S Sarupria, JOURNAL OF CHEMICAL THERMODYNAMICS, 117, 205-213 (2018). (DOI: 10.1016/j.jct.2017.08.021) (abstract)
A Programmable DNA Origami Platform for Organizing Intrinsically Disordered Nucleoporins within Nanopore Confinement, PDE Fisher and Q Shen and B Akpinar and LK Davis and KKH Chun and D Baddeley and A Saric and TJ Melia and BW Hoogenboom and CX Lin and CP Lusk, ACS NANO, 12, 1508-1518 (2018). (DOI: 10.1021/acsnano.7b08044) (abstract)
Hierarchical multiscale modeling of plasticity in copper: From single crystals to polycrystalline aggregates, S Chandra and MK Samal and VM Chavan and S Raghunathan, INTERNATIONAL JOURNAL OF PLASTICITY, 101, 188-212 (2018). (DOI: 10.1016/j.ijplas.2017.10.014) (abstract)
Texture of nanocrystalline solids: atomic scale characterization and applications, JC E and Y Cai and ZY Zhong and MX Tang and XR Zhu and L Wang and SN Luo, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 51, 124-132 (2018). (DOI: 10.1107/S1600576717018040) (abstract)
Impact of tensile strain on the thermal transport of zigzag hexagonal boron nitride nanoribbon: An equilibrium molecular dynamics study, IA Navid and AI Khan and S Subrina, MATERIALS RESEARCH EXPRESS, 5, 025015 (2018). (DOI: 10.1088/2053-1591/aaaa89) (abstract)
Plastic deformation and failure mechanisms in nano-scale notched metallic glass specimens under tensile loading, T Dutta and A Chauniyal and I Singh and R Narasimhan and P Thamburaja and U Ramamurty, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 111, 393-413 (2018). (DOI: 10.1016/j.jmps.2017.11.011) (abstract)
Ionic conductivity of oxygen in BaTiO3, Ba(0.9)A(0.1)TiO(3-delta) (A(:) Li+, Na+, Ca2+), and BaTi0.9B0.1O3-delta (B-: V3+, Cr-3+,Cr- Si4+) crystals with cubic perovskite structure as cathode in fuel cell: A molecular dynamics study, H Araghi and S Rezaee and Z Zabihi, JOURNAL OF SOLID STATE CHEMISTRY, 258, 640-646 (2018). (DOI: 10.1016/j.jssc.2017.11.038) (abstract)
A molecular dynamics study on the thermal conductivity of endohedrally functionalized single-walled carbon nanotubes with gold nanowires, S Ajori and S Haghighi and R Ansari, EUROPEAN PHYSICAL JOURNAL D, 72, 24 (2018). (DOI: 10.1140/epjd/e2017-80241-4) (abstract)
Analytical and molecular dynamics simulation approaches to study behavior of multilayer graphene-based nanoresonators incorporating interlayer shear effect, M Nikfar and M Asghari, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 124, 208 (2018). (DOI: 10.1007/s00339-018-1613-6) (abstract)
Atomic-level study on mechanical properties and strengthening mechanisms of Al/SiC nano-composites, SY Huo and LJ Xie and JF Xiang and SQ Pang and F Hu and U Umer, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 124, 209 (2018). (DOI: 10.1007/s00339-018-1624-3) (abstract)
Study of point defects diffusion in nickel using kinetic activation- relaxation technique, S Mahmoud and M Trochet and OA Restrepo and N Mousseau, ACTA MATERIALIA, 144, 679-690 (2018). (DOI: 10.1016/j.actamat.2017.11.021) (abstract)
Large-scale atomistic simulations of low-energy helium implantation into tungsten single crystals, KD Hammond and S Blondel and L Hu and D Maroudas and BD Wirth, ACTA MATERIALIA, 144, 561-578 (2018). (DOI: 10.1016/j.actamat.2017.09.061) (abstract)
Twin-interface interactions in nanostructured Cu/Ag: Molecular dynamics study, R Bejaud and J Durinck and S Brochard, ACTA MATERIALIA, 144, 314-324 (2018). (DOI: 10.1016/j.actamat.2017.10.036) (abstract)
Dislocation interactions at reduced strain rates in atomistic simulations of nanocrystalline Al, M Dupraz and Z Sun and C Brandl and H Van Swygenhoven, ACTA MATERIALIA, 144, 68-79 (2018). (DOI: 10.1016/j.actamat.2017.10.043) (abstract)
Anomalous hardening in magnesium driven by a size-dependent transition in deformation modes, GD Sim and G Kim and S Lavenstein and MH Hamza and HD Fan and JA El-Awady, ACTA MATERIALIA, 144, 11-20 (2018). (DOI: 10.1016/j.actamat.2017.10.033) (abstract)
Medium range order evolution in pressurized sub-T-g annealing of Cu64Zr36 metallic glass, A Foroughi and R Tavakoli and H Aashuri, JOURNAL OF NON-CRYSTALLINE SOLIDS, 481, 132-137 (2018). (DOI: 10.1016/j.jnoncrysol.2017.10.034) (abstract)
General structural and dynamic characteristics beneficial to glass- forming ability of Fe-based glass-forming liquids, NN Ren and BS Shang and PF Guan and LN Hu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 481, 116-122 (2018). (DOI: 10.1016/j.jnoncrysol.2017.10.029) (abstract)
Influence of defect locations and nitrogen doping configurations on the mechanical properties of armchair graphene nanoribbons, AE Senturk and AS Oktem and AES Konukman, JOURNAL OF MOLECULAR MODELING, 24, 43 (2018). (DOI: 10.1007/s00894-018-3581-3) (abstract)
Linking attractive interactions and confinement to the rheological response of suspended particles close to jamming, MA Jones and C Ness, GRANULAR MATTER, 20, 3 (2018). (DOI: 10.1007/s10035-017-0770-1) (abstract)
Time Dependent Structural Evolution of Porous Organic Cage CC3, J Lucero and SK Elsaidi and R Anderson and T Wu and DA Gomez-Gualdron and PK Thallapally and MA Carreon, CRYSTAL GROWTH & DESIGN, 18, 921-927 (2018). (DOI: 10.1021/acs.cgd.7b01405) (abstract)
Modeling and Simulation of Hydrogen Behavior in Tungsten, HB Zhou and YH Li and GH Lu, ACTA METALLURGICA SINICA, 54, 301-313 (2018). (DOI: 10.11900/0412.1961.2017.00414) (abstract)
The effect of Al content on the structural, mechanical, and thermal properties of B2-FeAl and D0(3)-Fe3Al from atomistic study, RC Wang and YX Zhao and ZX Li and HM Chen and XM Tao and YF Ouyang, MATERIALS RESEARCH EXPRESS, 5, 026512 (2018). (DOI: 10.1088/2053-1591/aaabda) (abstract)
Efficient Distributed All-Pairs Algorithms: Management Using Optimal Cyclic Quorums, CJ Kleinheksel and AK Somani, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 29, 391-404 (2018). (DOI: 10.1109/TPDS.2017.2707417) (abstract)
Influence of Constraints within a Cyclic Polymer on Solution Properties, MD Hossain and JC Reid and DR Lu and ZF Jia and DJ Searles and MJ Monteiro, BIOMACROMOLECULES, 19, 616-625 (2018). (DOI: 10.1021/acs.biomac.7b01690) (abstract)
Molecular statics calculations of the biases and point defect capture volumes of small cavities, AA Kohnert and MA Cusentino and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 499, 480-489 (2018). (DOI: 10.1016/j.jnucmat.2017.12.005) (abstract)
Atomistic simulation of cubic and tetragonal phases of U-Mo alloy: Structure and thermodynamic properties, SV Starikov and LN Kolotova and AY Kuksin and DE Smirnova and VI Tseplyaev, JOURNAL OF NUCLEAR MATERIALS, 499, 451-463 (2018). (DOI: 10.1016/j.jnucmat.2017.11.047) (abstract)
Helium interactions with alumina formed by atomic layer deposition show potential for mitigating problems with excess helium in spent nuclear fuel, SL Zhang and E Yu and S Gates and WS Cassata and J Makel and AM Thron and C Bartel and AW Weimer and R Faller and P Stroeve and JW Tringe, JOURNAL OF NUCLEAR MATERIALS, 499, 301-311 (2018). (DOI: 10.1016/j.jnucmat.2017.11.029) (abstract)
Anchoring of Iron Oxyhydroxide Clusters at H and L Ferritin Subunits, S Lid and D Carmona and M Maas and L Treccani and LC Ciacchi, ACS BIOMATERIALS SCIENCE & ENGINEERING, 4, 483-490 (2018). (DOI: 10.1021/acsbiomaterials.7b00814) (abstract)
Dislocation assisted diffusion: A mechanism for growth of intermetallic compounds in copper ball bonds, M Gholamirad and S Soltani and P Sepehrband, MICROELECTRONICS RELIABILITY, 81, 210-217 (2018). (DOI: 10.1016/j.microrel.2017.12.038) (abstract)
Size effect on deformation and fracture of Cu/Ag bi-metal multilayer nano-pillar, G Chen and CJ Wang and Y Zhang and P Zhang, MATERIALS RESEARCH EXPRESS, 5, 025028 (2018). (DOI: 10.1088/2053-1591/aaa67f) (abstract)
Multiscale Molecular Dynamics Approach to Energy Transfer in Nanomaterials, JM Espinosa-Duran and YV Sereda and A Abi-Mansour and P Ortoleva, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 916-928 (2018). (DOI: 10.1021/acs.jctc.7b00702) (abstract)
Molecular Dynamics Investigation of the Relaxation Mechanism of Entangled Polymers after a Large Step Deformation, WS Xu and JMY Carrillo and CN Lam and BG Sumpter and YY Wang, ACS MACRO LETTERS, 7, 190-195 (2018). (DOI: 10.1021/acsmacrolett.7b00900) (abstract)
Orders of Magnitude Changes in the Friction of an Ionic Liquid on Carbonaceous Surfaces, N Voeltzel and N Fillot and P Vergne and L Joly, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 2145-2154 (2018). (DOI: 10.1021/acs.jpcc.7b10173) (abstract)
Enhancement of Thermal Energy Transport across the Gold-Graphene Interface Using Nanoscale Defects: A Molecular Dynamics Study, S Namsani and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 2113-2121 (2018). (DOI: 10.1021/acs.jpcc.7b09643) (abstract)
A computational study on the microstructural evolution in near-surface copper grain boundary structures due to femtosecond laser processing, MR Karim and M Kattoura and SR Mannava and VK Vasudevan and AS Malik and D Qian, COMPUTATIONAL MECHANICS, 61, 105-117 (2018). (DOI: 10.1007/s00466-017-1449-5) (abstract)
Ion Storage in Nanoconfined Interstices Between Vertically Aligned Nanotubes in Electric Double-Layer Capacitors, A Dive and S Banerjee, JOURNAL OF ELECTROCHEMICAL ENERGY CONVERSION AND STORAGE, 15, 011001 (2018). (DOI: 10.1115/1.4037582) (abstract)
Dynamic analysis of material ejection from cathodic metal nano-tips due to local heating and field generated stress, X Qiu and RP Joshi, PHYSICS OF PLASMAS, 25, 022109 (2018). (DOI: 10.1063/1.5018441) (abstract)
Thermal conductivity of carbon nanotube superlattices: Comparative study with defective carbon nanotubes, KK Zhou and N Xu and GF Xie, CHINESE PHYSICS B, 27, 026501 (2018). (DOI: 10.1088/1674-1056/27/2/026501) (abstract)
Effect of isotope doping on phonon thermal conductivity of silicene nanoribbons: A molecular dynamics study, RF Xu and K Han and HP Li, CHINESE PHYSICS B, 27, 026801 (2018). (DOI: 10.1088/1674-1056/27/2/026801) (abstract)
Navigating Glycerol Conversion Roadmap and Heterogeneous Catalyst Selection Aided by Density Functional Theory: A Review, B Liu and F Gao, CATALYSTS, 8, 44 (2018). (DOI: 10.3390/catal8020044) (abstract)
Interaction of Model Inhibitor Compounds with Minimalist Cluster Representations of Hydroxyl Terminated Metal Oxide Surfaces, CD Taylor and Y Kurapati and SK Mondal, METALS, 8, 81 (2018). (DOI: 10.3390/met8020081) (abstract)
Dislocation Structure and Mobility in Hcp Rare-Gas Solids: Quantum versus Classical, S Sempere and A Serra and J Boronat and C Cazorla, CRYSTALS, 8, 64 (2018). (DOI: 10.3390/cryst8020064) (abstract)
Molecular dynamics simulation of Ag-Cu cluster growth on a thin polymer film, JW Abraham and M Bonitz, CONTRIBUTIONS TO PLASMA PHYSICS, 58, 164-173 (2018). (DOI: 10.1002/ctpp.201700151) (abstract)
The mechanical design of hybrid graphene/boron nitride nanotransistors: Geometry and interface effects, KE Eshkalak and S Sadeghzadeh and M Jalaly, SOLID STATE COMMUNICATIONS, 270, 82-86 (2018). (DOI: 10.1016/j.ssc.2017.12.001) (abstract)
Dynamic interaction between grain boundary and stacking fault tetrahedron, L Zhang and C Lu and K Tieu and Y Shibuta, SCRIPTA MATERIALIA, 144, 78-83 (2018). (DOI: 10.1016/j.scriptamat.2017.09.027) (abstract)
Sub-nanometre channels embedded in two-dimensional materials, Y Han and MY Li and GS Jung and MA Marsalis and Z Qin and MJ Buehler and LJ Li and DA Muller, NATURE MATERIALS, 17, 129-+ (2018). (DOI: 10.1038/nmat5038) (abstract)
Predicting phase behavior of grain boundaries with evolutionary search and machine learning, Q Zhu and A Samanta and BX Li and RE Rudd and T Frolov, NATURE COMMUNICATIONS, 9, 467 (2018). (DOI: 10.1038/s41467-018-02937-2) (abstract)
Strain Distribution Across an Individual Shear Band in Real and Simulated Metallic Glasses, S Scudino and D Sopu, NANO LETTERS, 18, 1221-1227 (2018). (DOI: 10.1021/acs.nanolett.7b04816) (abstract)
Temperature-dependent plastic hysteresis in highly confined polycrystalline Nb films, S Waheed and R Hao and Z Zheng and JM Wheeler and J Michler and DS Balint and F Giuliani, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 025005 (2018). (DOI: 10.1088/1361-651X/aa9ba2) (abstract)
Atomistic Simulations to Predict Favored Glass-Formation Composition and Ion-Beam-Mixing of Nano-Multiple-Metal-Layers to Produce Ternary Amorphous Films, MH Yang and JH Li and BX Liu and JB Liu, METALS, 8, 129 (2018). (DOI: 10.3390/met8020129) (abstract)
On the behavior of isolated and embedded carbon nano-tubes in a polymeric matrix, SM Rahimian-Koloor and H Moshrefzadeh-Sani and MM Shokrieh and SM Hashemianzadeh, MATERIALS RESEARCH EXPRESS, 5, 025019 (2018). (DOI: 10.1088/2053-1591/aaac4e) (abstract)
Effect of twin boundary on the initial yield behavior of magnesium nanopillars under compression: molecular dynamics simulations, H Mei and S Xu and LS Liu and WC She and J Li and ZY Fu, MATERIALS RESEARCH EXPRESS, 5, 026513 (2018). (DOI: 10.1088/2053-1591/aaab91) (abstract)
Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation, R Demichelis and NA Garcia and P Raiteri and RI Malini and CL Freeman and JH Harding and JD Gale, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 1471-1483 (2018). (DOI: 10.1021/acs.jpcb.7b10697) (abstract)
Prediction of CO2-induced plasticization pressure in polyimides via atomistic simulations, M Balcik and MG Ahunbay, JOURNAL OF MEMBRANE SCIENCE, 547, 146-155 (2018). (DOI: 10.1016/j.memsci.2017.10.038) (abstract)
Influence of local stresses on motion of edge dislocation in aluminum, VS Krasnikov and AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 101, 170-187 (2018). (DOI: 10.1016/j.ijplas.2017.11.002) (abstract)
Molecular dynamics study on the coalescence kinetics and mechanical behavior of nanoporous structure formed by thermal sintering of Cu nanoparticles, S Yang and W Kim and M Cho, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 123, 1-19 (2018). (DOI: 10.1016/j.ijengsci.2017.11.008) (abstract)
Effect of notch depth on the mechanical behavior of Cu50Zr50 metallic glasses revealed by molecular dynamics simulations, GJ Yang and B Xu and C Qi and LT Kong and JF Li, INTERMETALLICS, 93, 303-311 (2018). (DOI: 10.1016/j.intermet.2017.10.010) (abstract)
Predicting experimental results for polyethylene by computer simulation, J Ramos and JF Vega and J Martinez-Salazar, EUROPEAN POLYMER JOURNAL, 99, 298-331 (2018). (DOI: 10.1016/j.eurpolymj.2017.12.027) (abstract)
A comparative study of molecular dynamics simulation methods for evaluation of the thermal conductivity and phonon transport in Si nanowires, A Soleimani and H Araghi and Z Zabihi and A Alibakhshi, COMPUTATIONAL MATERIALS SCIENCE, 142, 346-354 (2018). (DOI: 10.1016/j.commatsci.2017.10.024) (abstract)
Atomistic simulation of Si-Au melt crystallization with novel interatomic potential, SV Starikov and NY Lopanitsyna and DE Smirnova and SV Makarov, COMPUTATIONAL MATERIALS SCIENCE, 142, 303-311 (2018). (DOI: 10.1016/j.commatsci.2017.09.054) (abstract)
Radiation tolerance of nanotwinned metals - An atomistic perspective, S Jiao and Y Kulkarni, COMPUTATIONAL MATERIALS SCIENCE, 142, 290-296 (2018). (DOI: 10.1016/j.commatsci.2017.10.023) (abstract)
High-speed collision of copper nanoparticles with aluminum surface: Inclined impact, interaction with roughness and multiple impact, VV Pogorelko and VS Krasnikov and AE Mayer, COMPUTATIONAL MATERIALS SCIENCE, 142, 108-121 (2018). (DOI: 10.1016/j.commatsci.2017.10.015) (abstract)
Deformation twinning and dislocation processes in nanotwinned copper by molecular dynamics simulations, X Zhao and C Lu and AK Tieu and LH Zhan and MH Huang and LH Su and LQ Pei and L Zhang, COMPUTATIONAL MATERIALS SCIENCE, 142, 59-71 (2018). (DOI: 10.1016/j.commatsci.2017.09.055) (abstract)
Atomistic study on the super-elasticity of single crystal bulk NiTi shape memory alloy under adiabatic condition, B Wang and GZ Kang and QH Kan and WP Wu and K Zhou and C Yu, COMPUTATIONAL MATERIALS SCIENCE, 142, 38-46 (2018). (DOI: 10.1016/j.commatsci.2017.10.011) (abstract)
Phase-dependent mechanical properties of two-dimensional silica films: A molecular dynamics study, J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 142, 7-13 (2018). (DOI: 10.1016/j.commatsci.2017.10.005) (abstract)
Interfacial thermal resistance between few-layer MoS2 and silica substrates: A molecular dynamics study, H Farahani and A Rajabpour and M Khanaki and A Reyhani, COMPUTATIONAL MATERIALS SCIENCE, 142, 1-6 (2018). (DOI: 10.1016/j.commatsci.2017.09.052) (abstract)
Instabilities in carbon nanocone stacks, A Raj and A Mokhalingam and SS Gupta, CARBON, 127, 404-411 (2018). (DOI: 10.1016/j.carbon.2017.11.023) (abstract)
Understanding the mechanical characteristics of nanotwinned diamond by atomistic simulations, LG Sun and XQ He and J Lu, CARBON, 127, 320-328 (2018). (DOI: 10.1016/j.carbon.2017.11.021) (abstract)
Raman spectroscopy revealing noble gas adsorption on single-walled carbon nanotube bundles, R Cunha and R Paupitz and K Yoon and ACT Van Duin and AL Elias and V Carozo and A Dasgupta and K Fujisawa and NP Lopez and PT Araujo and M Terrones, CARBON, 127, 312-319 (2018). (DOI: 10.1016/j.carbon.2017.11.017) (abstract)
Molecular dynamics study of the dissolution mechanism of kaolinite basal surfaces in alkali media, ZN Khorshidi and XL Tan and Q Liu and P Choi, APPLIED CLAY SCIENCE, 152, 29-37 (2018). (DOI: 10.1016/j.clay.2017.10.025) (abstract)
Molecular dynamics studies of InGaN growth on nonpolar (11(2)over-bar0) GaN surfaces, K Chu and J Gruber and XW Zhou and RE Jones and SR Lee and GJ Tucker, PHYSICAL REVIEW MATERIALS, 2, 013402 (2018). (DOI: 10.1103/PhysRevMaterials.2.013402) (abstract)
Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron, D Dragoni and TD Daff and G Csanyi and N Marzari, PHYSICAL REVIEW MATERIALS, 2, 013808 (2018). (DOI: 10.1103/PhysRevMaterials.2.013808) (abstract)
Multiscale modeling of shock wave localization in porous energetic material, MA Wood and DE Kittell and CD Yarrington and AP Thompson, PHYSICAL REVIEW B, 97, 014109 (2018). (DOI: 10.1103/PhysRevB.97.014109) (abstract)
Ergodicity breaking transition in a glassy soft sphere system at small but non-zero temperatures, M Maiti and M Schmiedeberg, SCIENTIFIC REPORTS, 8, 1837 (2018). (DOI: 10.1038/s41598-018-20152-3) (abstract)
Scission Free Energies for Wormlike Surfactant Micelles: Development of a Simulation Protocol, Application, and Validation for Personal Care Formulations, H Wang and XM Tang and DM Eike and RG Larson and PH Koenig, LANGMUIR, 34, 1564-1573 (2018). (DOI: 10.1021/acs.langmuir.7b03552) (abstract)
Adhesion and Separation of Nanoparticles on Polymer-Grafted Porous Substrates, KP Santo and A Vishnyakov and Y Brun and AV Neimark, LANGMUIR, 34, 1481-1496 (2018). (DOI: 10.1021/acs.langmuir.7b02914) (abstract)
Structural Insights into the Osteopontin-Aptamer Complex by Molecular Dynamics Simulations, G La Penna and R Chelli, FRONTIERS IN CHEMISTRY, 6, 2 (2018). (DOI: 10.3389/fchem.2018.00002) (abstract)
Low-temperature anomalies of a vapor deposited glass, B Seoane and DR Reid and JJ de Pablo and F Zamponi, PHYSICAL REVIEW MATERIALS, 2, 015602 (2018). (DOI: 10.1103/PhysRevMaterials.2.015602) (abstract)
Assessing the anomalous superdiffusive heat transport in a single one- dimensional PEDOT chain, A Crnjar and C Melis and L Colombo, PHYSICAL REVIEW MATERIALS, 2, 015603 (2018). (DOI: 10.1103/PhysRevMaterials.2.015603) (abstract)
Strain effects on the anisotropic thermal transport in crystalline polyethylene, JX He and K Kim and YC Wang and J Liu, APPLIED PHYSICS LETTERS, 112, 051907 (2018). (DOI: 10.1063/1.5010986) (abstract)
Lifted graphene nanoribbons on gold: from smooth sliding to multiple stick-slip regimes, L Gigli and N Manini and E Tosatti and R Guerra and A Vanossi, NANOSCALE, 10, 2073-2080 (2018). (DOI: 10.1039/c7nr07857a) (abstract)
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields, L Lagardere and LH Jolly and F Lipparini and F Aviat and B Stamm and ZFF Jing and M Harger and H Torabifard and GA Cisneros and MJ Schnieders and N Gresh and Y Maday and PYY Ren and JW Ponder and JP Piquemal, CHEMICAL SCIENCE, 9, 956-972 (2018). (DOI: 10.1039/c7sc04531j) (abstract)
Modeling individual and pairs of adsorbed polymer-grafted nanoparticles: structure and entanglements, JG Ethier and LM Hall, SOFT MATTER, 14, 643-652 (2018). (DOI: 10.1039/c7sm02116j) (abstract)
Designing an ordered template of cylindrical arrays based on a simple flat plate confinement of block copolymers: a coarse-grained molecular dynamics study, S Pinge and GY Lin and D Baskaran and M Padmanaban and YL Joo, SOFT MATTER, 14, 597-613 (2018). (DOI: 10.1039/c7sm02015e) (abstract)
Large diffusion anisotropy and orientation sorting of phosphorene nanoflakes under a temperature gradient, Y Cheng and G Zhang and YY Zhang and TC Chang and QX Pei and YQ Cai and YW Zhang, NANOSCALE, 10, 1660-1666 (2018). (DOI: 10.1039/c7nr07226k) (abstract)
Cooling rate dependence of structural order in Ni62Nb38 metallic glass, TQ Wen and Y Sun and BL Ye and L Tang and ZJ Yang and KM Ho and CZ Wang and N Wang, JOURNAL OF APPLIED PHYSICS, 123, 045108 (2018). (DOI: 10.1063/1.5019681) (abstract)
Stress-induced solid-state amorphization of nanocrystalline Ni and NiZr investigated by atomistic simulations, M Meraj and C Deng and S Pal, JOURNAL OF APPLIED PHYSICS, 123, 044306 (2018). (DOI: 10.1063/1.5012960) (abstract)
Comparison of mechanical properties of silicene estimated using different testing procedures: A molecular dynamics study, DK Das and J Sarkar, JOURNAL OF APPLIED PHYSICS, 123, 044304 (2018). (DOI: 10.1063/1.5009084) (abstract)
Chemical ordering and crystal nucleation at the liquid surface: A comparison of Cu50Zr50 and Ni50Al50 alloys, CG Tang and P Harrowell, JOURNAL OF CHEMICAL PHYSICS, 148, 044509 (2018). (DOI: 10.1063/1.5010051) (abstract)
Early stage aggregation of a coarse-grained model of polyglutamine, J Haaga and JD Gunton and CN Buckles and JM Rickman, JOURNAL OF CHEMICAL PHYSICS, 148, 045106 (2018). (DOI: 10.1063/1.5010888) (abstract)
Adsorption of hairy particles with mobile ligands: Molecular dynamics and density functional study, M Borowko and S Sokolowski and T Staszewski and O Pizio, JOURNAL OF CHEMICAL PHYSICS, 148, 044705 (2018). (DOI: 10.1063/1.5010687) (abstract)
Phonon thermal transport in a graphene/MoSe2 van der Waals heterobilayer, Y Hong and MG Ju and JC Zhang and XC Zeng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 2637-2645 (2018). (DOI: 10.1039/c7cp06874c) (abstract)
SSAGES: Software Suite for Advanced General Ensemble Simulations, H Sidky and YJ Colon and J Helfferich and BJ Sikora and C Bezik and WW Chu and F Giberti and AZ Guo and XK Jiang and J Lequieu and JY Li and J Moller and MJ Quevillon and M Rahimi and H Ramezani-Dakhel and VS Rathee and DR Reid and E Sevgen and V Thapar and MA Webb and JK Whitmer and JJ de Pablo, JOURNAL OF CHEMICAL PHYSICS, 148, 044104 (2018). (DOI: 10.1063/1.5008853) (abstract)
Ligand coverage dependence of structural stability and interparticle spacing of gold supracrystals, XP Liu and P Lu and H Zhai, JOURNAL OF APPLIED PHYSICS, 123, 045101 (2018). (DOI: 10.1063/1.5005094) (abstract)
Friction effect of stator in a multi-walled CNT-based rotation transmission system, XN Zhang and K Cai and J Shi and QH Qin, NANOTECHNOLOGY, 29, 045706 (2018). (DOI: 10.1088/1361-6528/aa930a) (abstract)
Advances in modelling switchable mechanically interlocked molecular architectures, G Bazargan and K Sohlberg, INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 37, 1-82 (2018). (DOI: 10.1080/0144235X.2018.1419042) (abstract)
Ultimate Confinement of Phonon Propagation in Silicon Nanocrystalline Structure, T Oyake and L Feng and T Shiga and M Isogawa and Y Nakamura and J Shiomi, PHYSICAL REVIEW LETTERS, 120, 045901 (2018). (DOI: 10.1103/PhysRevLett.120.045901) (abstract)
Tunable Anisotropic Thermal Conductivity and Elastic Properties in Intercalated Graphite via Lithium Ions, ZY Wei and F Yang and KD Bi and JK Yang and YF Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 1447-1455 (2018). (DOI: 10.1021/acs.jpcc.7b09717) (abstract)
Ring and Linear Copolymer Blends under Confinement, LS Shagolsem, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 1306-1314 (2018). (DOI: 10.1021/acs.jpcb.7b10579) (abstract)
Graphene-Solvent Interactions in Nonaqueous Dispersions: 2D ROESY NMR Measurements and Molecular Dynamics Simulations, V Arunachalam and S Vasudevan, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 1881-1888 (2018). (DOI: 10.1021/acs.jpcc.7b11138) (abstract)
Searching for Entropically Stabilized Phases: The Case of Silver Iodide, D Mendels and J McCarty and PM Piaggi and M Parrinello, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 1786-1790 (2018). (DOI: 10.1021/acs.jpcc.7b11002) (abstract)
Validation of Capillarity Theory at the Nanometer Scale. II: Stability and Rupture of Water Capillary Bridges in Contact with Hydrophobic and Hydrophilic Surfaces, AB Almeida and N Giovambattista and SV Buldyrev and AM Alencar, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 1556-1569 (2018). (DOI: 10.1021/acs.jpcc.7b08577) (abstract)
Dynamical Properties of Water and Ions at the Quartz (101)-Water Interface at a Range of Solution Conditions: A Classical Molecular Dynamics Study, M Bouhadja and AA Skelton, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 1535-1546 (2018). (DOI: 10.1021/acs.jpcc.7b08214) (abstract)
Transient Mass and Thermal Transport during Methane Adsorption into the Metal Organic Framework HKUST-1, H Babaei and AJH McGaughey and CE Wilmer, ACS APPLIED MATERIALS & INTERFACES, 10, 2400-2406 (2018). (DOI: 10.1021/acsami.7b13605) (abstract)
Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces, MN Joswiak and MF Doherty and B Peters, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 656-661 (2018). (DOI: 10.1073/pnas.1713452115) (abstract)
Effect of Neutralization on the Structure and Dynamics of Model Ionomer Melts, J Sampath and LM Hall, MACROMOLECULES, 51, 626-637 (2018). (DOI: 10.1021/acs.macromol.7b02073) (abstract)
Effect of Chain Flexibility and Interlayer Interactions on the Local Dynamics of Layered Polymer Systems, S Mani and R Khare, MACROMOLECULES, 51, 576-588 (2018). (DOI: 10.1021/acs.macromol.7b01519) (abstract)
Quantitative Comparison of Atomistic Simulations with Experiment for a Cross-Linked Epoxy: A Specific Volume Cooling Rate Analysis, KS Khare and FR Phelan, MACROMOLECULES, 51, 564-575 (2018). (DOI: 10.1021/acs.macromol.7b01303) (abstract)
Supersoft and Hyperelastic Polymer Networks with Brushlike Strands, H Liang and SS Sheiko and AV Dobrynin, MACROMOLECULES, 51, 638-645 (2018). (DOI: 10.1021/acs.macromol.7b02555) (abstract)
Binary Superlattice Design by Controlling DNA-Mediated Interactions, M Song and YJ Ding and H Zerze and MA Snyder and J Mittal, LANGMUIR, 34, 991-998 (2018). (DOI: 10.1021/acs.langmuir.7b02835) (abstract)
Network Topology in Soft Gels: Hardening and Softening Materials, M Bouzid and E Del Gado, LANGMUIR, 34, 773-781 (2018). (DOI: 10.1021/acs.langmuir.7b02944) (abstract)
Enhanced thermal transport across multilayer graphene and water by interlayer functionalization, BY Cao and JH Zou and GJ Hu and GX Cao, APPLIED PHYSICS LETTERS, 112, 041603 (2018). (DOI: 10.1063/1.5018749) (abstract)
Macromolecular 'size' and 'hardness' drives structure in solvent- swollen blends of linear, cyclic, and star polymers, TE Gartner and A Jayaraman, SOFT MATTER, 14, 411-423 (2018). (DOI: 10.1039/c7sm02199b) (abstract)
Frustrated packing in a granular system under geometrical confinement, S Levay and D Fischer and R Stannarius and B Szabo and T Borzsonyi and J Torok, SOFT MATTER, 14, 396-404 (2018). (DOI: 10.1039/c7sm01900a) (abstract)
Cholesteric ordering predicted using a coarse-grained polymeric model with helical interactions, L Wu and H Sun, SOFT MATTER, 14, 344-353 (2018). (DOI: 10.1039/c7sm02077e) (abstract)
Plastic deformation and twinning mechanisms in magnesian calcites: a non-equilibrium computer simulation study, S Lee and G Brekke-Svaland and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 1794-1799 (2018). (DOI: 10.1039/c7cp06924c) (abstract)
Physical origins of temperature continuity at an interface between a crystal and its melt, TQ Vo and B Kim, JOURNAL OF CHEMICAL PHYSICS, 148, 034703 (2018). (DOI: 10.1063/1.5004545) (abstract)
Analysis of the anomalous mean-field like properties of Gaussian core model in terms of entropy, MK Nandi and SM Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 148, 034504 (2018). (DOI: 10.1063/1.5013644) (abstract)
The Laser ablation of a metal foam: The role of electron-phonon coupling and electronic heat diffusivity, Y Rosandi and J Grossi and EM Bringa and HM Urbassek, JOURNAL OF APPLIED PHYSICS, 123, 034305 (2018). (DOI: 10.1063/1.5012594) (abstract)
Coarse-grained molecular dynamics simulation of activated penetrant transport in glassy polymers, K Zhang and D Meng and F Muller-Plathe and SK Kumar, SOFT MATTER, 14, 440-447 (2018). (DOI: 10.1039/c7sm01941f) (abstract)
Simulations of hydrogen, carbon dioxide, and small hydrocarbon sorption in a nitrogen-rich rht-metal-organic framework, DM Franz and ZE Dyott and KA Forrest and A Hogan and T Pham and B Space, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 1761-1777 (2018). (DOI: 10.1039/c7cp06885a) (abstract)
Intrinsic rippling enhances static non-reciprocity in a graphene metamaterial, DT Ho and HS Park and SY Kim, NANOSCALE, 10, 1207-1214 (2018). (DOI: 10.1039/c7nr07651g) (abstract)
Impact of surface energy on the shock properties of granular explosives, X Bidault and N Pineau, JOURNAL OF CHEMICAL PHYSICS, 148, 034704 (2018). (DOI: 10.1063/1.5009072) (abstract)
Piezoelectric effect on the thermal conductivity of monolayer gallium nitride, J Zhang, JOURNAL OF APPLIED PHYSICS, 123, 035102 (2018). (DOI: 10.1063/1.5010811) (abstract)
Size dependent surface energy of nanoplates: Molecular dynamics and nanoscale continuum theory correlations, M Jamshidian and A Dehghani and MS Talaei and T Rabczuk, PHYSICS LETTERS A, 382, 61-65 (2018). (DOI: 10.1016/j.physleta.2017.10.047) (abstract)
Temperature anisotropy at equilibrium reveals nonlocal entropic contributions to interfacial properties, O Wilhelmsen and TT Trinh and A Lervik, PHYSICAL REVIEW E, 97, 012126 (2018). (DOI: 10.1103/PhysRevE.97.012126) (abstract)
Dynamics of fragment formation in neutron-rich matter, PN Alcain and CO Dorso, PHYSICAL REVIEW C, 97, 015803 (2018). (DOI: 10.1103/PhysRevC.97.015803) (abstract)
Deformation response of cube-on-cube and non-coherent twin interfaces in AgCu eutectic under dynamic plastic compression, BP Eftink and NA Mara and OT Kingstedt and D Safarik and S Wang and J Lambros and IM Robertson, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 712, 313-324 (2018). (DOI: 10.1016/j.msea.2017.11.108) (abstract)
Benchmarks and Dielectric Constants for Reparametrized OPLS and Polarizable Force Field Models of Chlorinated Hydrocarbons, Z Liu and J Timmermann and K Reuter and C Scheurer, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 770-779 (2018). (DOI: 10.1021/acs.jpcb.7b06709) (abstract)
Large-scale reverse Monte Carlo analysis for the morphologies of silica nanoparticles in end-modified rubbers based on ultra-small-angle X-ray scattering data, K Hagita and T Tominaga and T Sone, POLYMER, 135, 219-229 (2018). (DOI: 10.1016/j.polymer.2017.12.018) (abstract)
Critical conditions for escape of a high-speed fullerene from a BNC nanobeam after collision, K Cai and LK Yang and J Shi and QH Qin, SCIENTIFIC REPORTS, 8, 913 (2018). (DOI: 10.1038/s41598-017-18789-7) (abstract)
Diffusion of Supercritical Fluids through Single-Layer Nanoporous Solids: Theory and Molecular Simulations, F Oulebsir and R Vermorel and G Galliero, LANGMUIR, 34, 561-571 (2018). (DOI: 10.1021/acs.langmuir.7b03486) (abstract)
A new method of estimating the liquidus temperature of coal ash slag using ash composition, WJ Shi and X Dai and J Bai and LX Kong and J Xu and XM Li and ZQ Bai and W Li, CHEMICAL ENGINEERING SCIENCE, 175, 278-285 (2018). (DOI: 10.1016/j.ces.2017.10.002) (abstract)
Structure and dynamics of water inside hydrophobic and hydrophilic nanotubes, MH Kohler and JR Bordin and LB da Silva and MC Barbosa, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 490, 331-337 (2018). (DOI: 10.1016/j.physa.2017.08.030) (abstract)
Quantifying the microstructural inhomogeneity of Zr46Cu46Al8 metallic glasses based on change ratio of polyhedral volume, SD Feng and KC Chan and RP Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 731, 452-457 (2018). (DOI: 10.1016/j.jallcom.2017.10.082) (abstract)
In-plane characterization of structural and thermodynamic properties for steps at faceted chemically heterogeneous solid/liquid interfaces, HT Liang and BB Laird and M Asta and Y Yang, ACTA MATERIALIA, 143, 329-337 (2018). (DOI: 10.1016/j.actamat.2017.09.059) (abstract)
Filler Network Model of Filled Rubber Materials to Estimate System Size Dependence of Two-Dimensional Small-Angle Scattering Patterns, K Hagita and T Tominaga and T Hatazoe and T Sone and H Takano, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 87, 014802 (2018). (DOI: 10.7566/JPSJ.87.014802) (abstract)
Hydrogen-enhanced interfacial damage in Ni-based single crystal superalloy, J Xiong and YX Zhu and ZH Li and MS Huang, SCRIPTA MATERIALIA, 143, 30-34 (2018). (DOI: 10.1016/j.scriptamat.2017.07.023) (abstract)
Temperature-dependent changes in the hydrogen bonded hard segment network and microphase morphology in a model polyurethane: Experimental and simulation studies, E Yildirim and M Yurtsever and E Yilgor and I Yilgor and GL Wilkes, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 182-192 (2018). (DOI: 10.1002/polb.24532) (abstract)
Molecular dynamics study of rejuvenator effect on RAP binder: Diffusion behavior and molecular structure, GJ Xu and H Wang and W Sun, CONSTRUCTION AND BUILDING MATERIALS, 158, 1046-1054 (2018). (DOI: 10.1016/j.conbuildmat.2017.09.192) (abstract)
Droplet spreading on a surface exhibiting solid-liquid interfacial premelting, Y Yang and BB Laird, ACTA MATERIALIA, 143, 319-328 (2018). (DOI: 10.1016/j.actamat.2017.10.018) (abstract)
Thermally-activated stress relaxation in a model amorphous solid and the formation of a system-spanning shear event, PM Derlet and R Maass, ACTA MATERIALIA, 143, 205-213 (2018). (DOI: 10.1016/j.actamat.2017.10.020) (abstract)
Effect of dynamic evolution of misfit dislocation pattern on dislocation nucleation and shear sliding at semi-coherent bimetal interfaces, XY Chen and XF Kong and A Misra and D Legut and BN Yao and TC Germann and RF Zhang, ACTA MATERIALIA, 143, 107-120 (2018). (DOI: 10.1016/j.actamat.2017.10.012) (abstract)
Shear thickening in concentrated suspensions of smooth spheres in Newtonian suspending fluids, MM Denn and JF Morris and D Bonn, SOFT MATTER, 14, 170-184 (2018). (DOI: 10.1039/c7sm00761b) (abstract)
Effects of cross-linking on partitioning of nanoparticles into a polymer brush: Coarse-grained simulations test simple approximate theories, M Ozmaian and D Jasnow and AE Nasrabad and A Zilman and RD Coalson, JOURNAL OF CHEMICAL PHYSICS, 148, 024902 (2018). (DOI: 10.1063/1.4990796) (abstract)
Role of non-equilibrium conformations on driven polymer translocation, HH Katkar and M Muthukumar, JOURNAL OF CHEMICAL PHYSICS, 148, 024903 (2018). (DOI: 10.1063/1.4994204) (abstract)
Compositional and strain analysis of In(Ga)N/GaN short period superlattices, GP Dimitrakopulos and IG Vasileiadis and C Bazioti and J Smalc-Koziorowska and S Kret and E Dimakis and N Florini and T Kehagias and T Suski and T Karakostas and TD Moustakas and P Komninou, JOURNAL OF APPLIED PHYSICS, 123, 024304 (2018). (DOI: 10.1063/1.5009060) (abstract)
Atomic structure and dynamics properties of Cu50Zr50 films, H Chen and BY Qu and DD Li and RL Zhou and B Zhang, JOURNAL OF APPLIED PHYSICS, 123, 025307 (2018). (DOI: 10.1063/1.5011122) (abstract)
Shear deformation-induced anisotropic thermal conductivity of graphene, L Cui and SQ Shi and GS Wei and XZ Du, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 951-957 (2018). (DOI: 10.1039/c7cp06415b) (abstract)
Development of a reactive force field for the Fe-C interaction to investigate the carburization of iron, K Lu and CF Huo and WP Guo and XW Liu and YW Zhou and Q Peng and Y Yang and YW Li and XD Wen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 775-783 (2018). (DOI: 10.1039/c7cp05958b) (abstract)
Classical molecular dynamics simulation of microwave heating of liquids: The case of water, ND Afify and MB Sweatman, JOURNAL OF CHEMICAL PHYSICS, 148, 024508 (2018). (DOI: 10.1063/1.5001928) (abstract)
Understanding the origins of metal-organic framework/polymer compatibility, R Semino and JC Moreton and NA Ramsahye and SM Cohen and G Maurin, CHEMICAL SCIENCE, 9, 315-324 (2018). (DOI: 10.1039/c7sc04152g) (abstract)
Embedded silicon nanocrystal interface structure and strain, BM Shenoy and GM Hegde and DR Mahapatra, JOURNAL OF NANOPARTICLE RESEARCH, 20, 14 (2018). (DOI: 10.1007/s11051-017-4120-3) (abstract)
Driving mechanisms and streamwise homogeneity in molecular dynamics simulations of nanochannel flows, V Bitrian and J Principe, PHYSICAL REVIEW FLUIDS, 3, 014202 (2018). (DOI: 10.1103/PhysRevFluids.3.014202) (abstract)
Optimizing phonon scattering by tuning surface-interdiffusion-driven intermixing to break the random-alloy limit of thermal conductivity, XL Yang and W Li, PHYSICAL REVIEW MATERIALS, 2, 015401 (2018). (DOI: 10.1103/PhysRevMaterials.2.015401) (abstract)
Molecular Dynamics Study of High Symmetry Planar Defect Evolution during Growth of CdTe/CdS Films, JJ Chavez and XW Zhou and SF Almeida and R Aguirre and D Zubia, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 751-761 (2018). (DOI: 10.1021/acs.jpcc.7b08527) (abstract)
Shear-stress fluctuations and relaxation in polymer glasses, I Kriuchevskyi and JP Wittmer and H Meyer and O Benzerara and J Baschnagel, PHYSICAL REVIEW E, 97, 012502 (2018). (DOI: 10.1103/PhysRevE.97.012502) (abstract)
Soft Templating of Water Aggregates Disrupts pi-pi Stacking in Crystalline Poly(3-hexylthiophene), KC Jha and A Weber and YY Yimer and M Tsige, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 422-428 (2018). (DOI: 10.1021/acs.jpcc.7b09191) (abstract)
Approach to the Coulomb Contribution of Thermodynamic Properties from the Mean Electrostatic Potential of the Ions in (ZrO2)(1-x)(Y2O3)(x), GV Huerta and M Siemen and S Kabelac, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 62-70 (2018). (DOI: 10.1021/acs.jpcc.7b08710) (abstract)
Molecular Dynamics Simulations of Strain-Induced Phase Transition of Poly(ethylene oxide) in Water, S Donets and JU Sommer, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 392-397 (2018). (DOI: 10.1021/acs.jpcb.7b10793) (abstract)
Initial stage oxidation on nano-trenched Si(100) surface, Y Sun and YL Liu and S Izumi and XF Chen and Z Zhai and SH Tian, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 015305 (2018). (DOI: 10.1088/1361-6463/aa99ab) (abstract)
Annealing cycles and the self-organization of functionalized colloids, CS Dias and NAM Araujo and MMT da Gama, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 014001 (2018). (DOI: 10.1088/1361-648X/aa9c0e) (abstract)
Propagating elastic vibrations dominate thermal conduction in amorphous silicon, J Moon and B Latour and AJ Minnich, PHYSICAL REVIEW B, 97, 024201 (2018). (DOI: 10.1103/PhysRevB.97.024201) (abstract)
Effects of slit width on water permeation through graphene membrane by molecular dynamics simulations, T Yamada and R Matsuzaki, SCIENTIFIC REPORTS, 8, 339 (2018). (DOI: 10.1038/s41598-017-18688-x) (abstract)
Characterization of microscopic deformation through two-point spatial correlation functions, GR Huang and B Wu and YY Wang and WR Chen, PHYSICAL REVIEW E, 97, 012605 (2018). (DOI: 10.1103/PhysRevE.97.012605) (abstract)
Absence of single critical dose for the amorphization of quartz under ion irradiation, S Zhang and OH Pakarinen and M Backholm and F Djurabekova and K Nordlund and J Keinonen and TS Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 015403 (2018). (DOI: 10.1088/1361-648X/aa9868) (abstract)
Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study, WM Choi and YH Jo and SS Sohn and S Lee and BJ Lee, NPJ COMPUTATIONAL MATERIALS, 4, 1 (2018). (DOI: 10.1038/s41524-017-0060-9) (abstract)
Atomic-Scale Influence of Grain Boundaries on Li-Ion Conduction in Solid Electrolytes for All-Solid-State Batteries, JA Dawson and P Canepa and T Famprikis and C Masquelier and MS Islam, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 362-368 (2018). (DOI: 10.1021/jacs.7b10593) (abstract)
Irreversible crumpling of graphene from hydrostatic and biaxial compression, J Wan and JW Jiang and HS Park, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 015302 (2018). (DOI: 10.1088/1361-6463/aa99af) (abstract)
Structural Basis for Metastability in Amorphous Calcium Barium Carbonate (ACBC), ML Whittaker and WH Sun and KA DeRocher and S Jayaraman and G Ceder and D Joester, ADVANCED FUNCTIONAL MATERIALS, 28, 1704202 (2018). (DOI: 10.1002/adfm.201704202) (abstract)
Nanoscale Structure-Property Relationships of Polyacrylonitrile/CNT Composites as a Function of Polymer Crystallinity and CNT Diameter, JR Gissinger and C Pramanik and B Newcomb and S Kumar and H Heinz, ACS APPLIED MATERIALS & INTERFACES, 10, 1017-1027 (2018). (DOI: 10.1021/acsami.7b09739) (abstract)
Molecular Simulation Insights on Xe/Kr Separation in a Set of Nanoporous Crystalline Membranes, R Anderson and B Schweitzer and T Wu and MA Carreon and DA Gomez-Gualdron, ACS APPLIED MATERIALS & INTERFACES, 10, 582-592 (2018). (DOI: 10.1021/acsami.7b14791) (abstract)
Ultrafast Sodiation of Single-Crystalline Sn Anodes, YS Choi and YW Byeon and JH Park and JH Seo and JP Ahn and JC Lee, ACS APPLIED MATERIALS & INTERFACES, 10, 560-568 (2018). (DOI: 10.1021/acsami.7b14680) (abstract)
Anharmonic model for the elastic constants of bulk metallic glass across the glass transition, ZH Aitken and M Jafary-Zadeh and JJ Lewandowski and YW Zhang, PHYSICAL REVIEW B, 97, 014101 (2018). (DOI: 10.1103/PhysRevB.97.014101) (abstract)
Uncovering the inertia of dislocation motion and negative mechanical response in crystals, YZ Tang, SCIENTIFIC REPORTS, 8, 140 (2018). (DOI: 10.1038/s41598-017-18254-5) (abstract)
Local strain field engineering on interfacial thermal resistance of graphene nanoribbon, YX Xue and Y Chen and K Cai and ZY Liu and YY Zhang and N Wei, APPLIED PHYSICS LETTERS, 112, 021604 (2018). (DOI: 10.1063/1.5016985) (abstract)
Compressive response and deformation mechanisms of vertically aligned helical carbon nanotube forests, VC Scheffer and R Thevamaran and VR Coluci, APPLIED PHYSICS LETTERS, 112, 021902 (2018). (DOI: 10.1063/1.5008983) (abstract)
Mesoscopic modelling and simulation of soft matter, UD Schiller and T Kruger and O Henrich, SOFT MATTER, 14, 9-26 (2018). (DOI: 10.1039/c7sm01711a) (abstract)
Molecular dynamics studies of irradiation effects on hydrogen isotope diffusion through nickel crystals and grain boundaries, XW Zhou and R Dingreville and RA Karnesky, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 520-534 (2018). (DOI: 10.1039/c7cp06086f) (abstract)
Directing the diffusive motion of fullerene-based nanocars using nonplanar gold surfaces, A Nemati and HN Pishkenari and A Meghdari and S Sohrabpour, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 332-344 (2018). (DOI: 10.1039/c7cp07217a) (abstract)
Role of surface oxidation on the size dependent mechanical properties of nickel nanowires: a ReaxFF molecular dynamics study, G Aral and MM Islam and ACT van Duin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 284-298 (2018). (DOI: 10.1039/c7cp06906e) (abstract)
Developing nanotube junctions with arbitrary specifications, V Varshney and V Unnikrishnan and J Lee and AK Roy, NANOSCALE, 10, 403-415 (2018). (DOI: 10.1039/c7nr06659g) (abstract)
Role of hydrogen on the incipient crack tip deformation behavior in alpha-Fe: An atomistic perspective, I Adlakha and KN Solanki, JOURNAL OF APPLIED PHYSICS, 123, 014304 (2018). (DOI: 10.1063/1.5001255) (abstract)
Self-cleaning by harnessing wrinkles in two-dimensional layered crystals, JS Sun and JW Jiang and HS Park and SL Zhang, NANOSCALE, 10, 312-318 (2018). (DOI: 10.1039/c7nr06553a) (abstract)
Thermal transport in semicrystalline polyethylene by molecular dynamics simulation, TY Lu and K Kim and XB Li and J Zhou and G Chen and J Liu, JOURNAL OF APPLIED PHYSICS, 123, 015107 (2018). (DOI: 10.1063/1.5006889) (abstract)
Reduced dependence of thermal conductivity on temperature and pressure of multi-atom component crystalline solid solutions, A Giri and JL Braun and PE Hopkins, JOURNAL OF APPLIED PHYSICS, 123, 015106 (2018). (DOI: 10.1063/1.5010337) (abstract)
Au nanowire junction breakup through surface atom diffusion, S Vigonski and V Jansson and S Vlassov and B Polyakov and E Baibuz and S Oras and A Aabloo and F Djurabekova and V Zadin, NANOTECHNOLOGY, 29, 015704 (2018). (DOI: 10.1088/1361-6528/aa9a1b) (abstract)
Tensile nanomechanics and the Hall-Petch effect in nanocrystalline aluminium, WW Xu and LP Davila, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 710, 413-418 (2018). (DOI: 10.1016/j.msea.2017.10.021) (abstract)
Multiscale Geometric Design Principles Applied to 3D Printed Schwarzites, SM Sajadi and PS Owuor and S Schara and CF Woellner and V Rodrigues and R Vajtai and J Lou and DS Galvao and CS Tiwary and PM Ajayan, ADVANCED MATERIALS, 30, 1704820 (2018). (DOI: 10.1002/adma.201704820) (abstract)
Self-Organization of Amorphous Carbon Nanocapsules into Diamond Nanocrystals Driven by Self-Nanoscopic Excessive Pressure under Moderate Electron Irradiation without External Heating, CB Wang and S Ling and J Yang and DW Rao and ZG Guo, SMALL, 14, 1702072 (2018). (DOI: 10.1002/smll.201702072) (abstract)
Study of the effect of varying core diameter, shell thickness and strain velocity on the tensile properties of single crystals of Cu-Ag core-shell nanowire using molecular dynamics simulations, J Sarkar and DK Das, JOURNAL OF NANOPARTICLE RESEARCH, 20, 9 (2018). (DOI: 10.1007/s11051-017-4117-y) (abstract)
Micromechanics mechanism of alpha-Fe with different types of edge dislocations under radiation damage, J Wang and LM Yu and Y Huang and C Li and ZQ Ma and HJ Li and YC Liu, MATERIALS LETTERS, 210, 325-328 (2018). (DOI: 10.1016/j.matlet.2017.09.054) (abstract)
Indentation into an Al/Si composite: enhanced dislocation mobility at interface, ZB Zhang and H Urbassek, JOURNAL OF MATERIALS SCIENCE, 53, 799-813 (2018). (DOI: 10.1007/s10853-017-1495-6) (abstract)
Orientation dependent plasticity of metallic amorphous-crystalline interface, E Alishahi and C Deng, COMPUTATIONAL MATERIALS SCIENCE, 141, 375-387 (2018). (DOI: 10.1016/j.commatsci.2017.09.057) (abstract)
A hierarchical thermo-mechanical multi-scale technique for modeling of edge dislocations in nano-crystalline structures, M Jahanshahi and AR Khoei and N Heidarzadeh and N Jafarian, COMPUTATIONAL MATERIALS SCIENCE, 141, 360-374 (2018). (DOI: 10.1016/j.commatsci.2017.09.043) (abstract)
Atomistic study of interfacial creep behavior in epoxy-silica bilayer system, W Jian and LH Tam and D Lau, COMPOSITES PART B-ENGINEERING, 132, 229-236 (2018). (DOI: 10.1016/j.compositesb.2017.09.006) (abstract)
Multiscale modelling of the interaction of hydrogen with interstitial defects and dislocations in BCC tungsten, A De Backer and DR Mason and C Domain and D Nguyen-Manh and MC Marinica and L Ventelon and CS Becquart and SL Dudarev, NUCLEAR FUSION, 58, 016006 (2018). (DOI: 10.1088/1741-4326/aa8e0c) (abstract)
Spalling-like failure by cylindrical projectiles deteriorates the ballistic performance of multi-layer graphene plates, ZX Meng and JL Han and X Qin and Y Zhang and O Balogun and S Keten, CARBON, 126, 611-619 (2018). (DOI: 10.1016/j.carbon.2017.10.068) (abstract)
MD simulation analysis of resin filling into nano-sized pore formed on metal surface, H Mori and N Matubayasi, APPLIED SURFACE SCIENCE, 427, 1084-1091 (2018). (DOI: 10.1016/j.apsusc.2017.08.123) (abstract)
Shock-induced stacking fault pyramids in Ni/Al multilayers, HG Xiang and HT Li and T Fu and WB Zhu and C Huang and B Yang and XH Peng, APPLIED SURFACE SCIENCE, 427, 219-225 (2018). (DOI: 10.1016/j.apsusc.2017.07.268) (abstract)
Charge transport and structure in semimetallic polymers, S Rudd and JF Franco-Gonzalez and SK Singh and ZU Khan and X Crispin and JW Andreasen and I Zozoulenko and D Evans, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 97-104 (2018). (DOI: 10.1002/polb.24530) (abstract)
Impact of torsion and disorder on the thermal conductivity of Si nanowires: A nonequilibrium molecular dynamics study, M Khalkhali and F Khoeini, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 112, 216-221 (2018). (DOI: 10.1016/j.jpcs.2017.09.032) (abstract)
Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method, SA Etesami and E Asadi, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 112, 61-72 (2018). (DOI: 10.1016/j.jpcs.2017.09.001) (abstract)
Molecular dynamics simulation study on the structural properties of poly (ethylene terephthalate) under uniaxial extension and thermal shrinkage processes, KC Kim and SS Jang, CURRENT APPLIED PHYSICS, 18, 19-26 (2018). (DOI: 10.1016/j.cap.2017.10.019) (abstract)
A molecular dynamics study on the buckling behavior of cross-linked functionalized carbon nanotubes under physical adsorption of polymer chains, S Ajori and R Ansari and S Haghighi, APPLIED SURFACE SCIENCE, 427, 704-714 (2018). (DOI: 10.1016/j.apsusc.2017.08.049) (abstract)
Molecular dynamics simulation of the glass transition temperature of fullerene filled cis-1,4-polybutadiene nanocomposites, YY Gao and FY Hu and J Liu and Z Wang, CHINESE JOURNAL OF POLYMER SCIENCE, 36, 119-128 (2018). (DOI: 10.1007/s10118-018-2015-0) (abstract)
Balancing strength, hardness and ductility of Cu64Zr36 nanoglasses via embedded nanocrystals, WR Jian and L Wang and XH Yao and SN Luo, NANOTECHNOLOGY, 29, 025701 (2018). (DOI: 10.1088/1361-6528/aa994f) (abstract)
Quantitative HAADF STEM of SiGe in presence of amorphous surface layers from FIB preparation, T Grieb and M Tewes and M Schowalter and K Muller-Caspary and FF Krause and T Mehrtens and JM Hartmann and A Rosenauer, ULTRAMICROSCOPY, 184, 29-36 (2018). (DOI: 10.1016/j.ultramic.2017.09.012) (abstract)
Moisture effect on interfacial integrity of epoxy-bonded system: a hierarchical approach, LH Tam and CL Chow and D Lau, NANOTECHNOLOGY, 29, 024001 (2018). (DOI: 10.1088/1361-6528/aa9537) (abstract)
The effect of high concentrations and orientations of Stone-Wales defects on the thermal conductivity of graphene nanoribbons, S Ebrahimi and M Azizi, MOLECULAR SIMULATION, 44, 236-242 (2018). (DOI: 10.1080/08927022.2017.1366654) (abstract)
Unphysical nucleation of diamond in the extended cutoff Tersoff potential, A Aghajamali and C de Tomas and I Suarez-Martinez and NA Marks, MOLECULAR SIMULATION, 44, 164-171 (2018). (DOI: 10.1080/08927022.2017.1355555) (abstract)
Modeling of formation and breaking of lubricant bridge in the head-disk interface by molecular dynamic simulation, XY Dai and H Li and X Lei and SN Shen and SJ Wu and S Liu and HJ Du, MOLECULAR SIMULATION, 44, 94-99 (2018). (DOI: 10.1080/08927022.2017.1342124) (abstract)
Investigation of partitionless growth of epsilon-Al60Sm11 phase in Al-10at% Sm liquid, Y Sun and Z Ye and F Zhang and ZJ Ding and CZ Wang and MJ Kramer and KM Ho, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 015006 (2018). (DOI: 10.1088/1361-651X/aa9747) (abstract)
Stress-dependence of kinetic transitions at atomistic defects, SL Ball and KC Alexander and CA Schuh, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 015007 (2018). (DOI: 10.1088/1361-651X/aa9587) (abstract)
Mechanism responsible for intercalation of dimethyl sulfoxide in kaolinite: Molecular dynamics simulations, S Zhang and QF Liu and HF Cheng and F Gao and C Liu and BJ Teppen, APPLIED CLAY SCIENCE, 151, 46-53 (2018). (DOI: 10.1016/j.clay.2017.10.022) (abstract)
Molecular simulation study of aluminum-noble gas interfacial thermal accommodation coefficients, HY Sha and R Faller and G Tetiker and P Woytowitz, AICHE JOURNAL, 64, 338-345 (2018). (DOI: 10.1002/aic.15886) (abstract)
VoroTop: Voronoi cell topology visualization and analysis toolkit, EA Lazar, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 015011 (2018). (DOI: 10.1088/1361-651X/aa9a01) (abstract)
Sequence determinants of protein phase behavior from a coarse-grained model, GL Dignon and WW Zheng and YC Kim and RB Best and J Mittal, PLOS COMPUTATIONAL BIOLOGY, 14, e1005941 (2018). (DOI: 10.1371/journal.pcbi.1005941) (abstract)
Response properties at the dynamic water/dichloroethane liquid-liquid interface, Z Liu and T Stecher and H Oberhofer and K Reuter and C Scheurer, MOLECULAR PHYSICS, 116, 3409-3416 (2018). (DOI: 10.1080/00268976.2018.1504132) (abstract)
Molecular dynamics simulations of the mechanical annealing process in metallic glasses: Effects of strain amplitude and temperature, NV Priezjev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 479, 42-48 (2018). (DOI: 10.1016/j.jnoncrysol.2017.10.009) (abstract)
Molecular dynamics simulations of nanosheets of polymeric carbon nitride and comparison with experimental observations, P Chamorro- Posada and P Martin-Ramos and FM Sanchez-Arevalo and RC Dante, FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 26, 137-144 (2018). (DOI: 10.1080/1536383X.2017.1419341) (abstract)
Theoretical study of the CO formation mechanism in the CO2 gasification of lignite, GY Li and AQ Li and H Zhang and JP Wang and SY Chen and YH Liang, FUEL, 211, 353-362 (2018). (DOI: 10.1016/j.fuel.2017.09.030) (abstract)
A review of recent theoretical and computational studies on pinned surface nanobubbles, YW Liu and XR Zhang, CHINESE PHYSICS B, 27, 014401 (2018). (DOI: 10.1088/1674-1056/27/1/014401) (abstract)
Revisiting the diffusion mechanism of helium in UO2: A DFT+ U study, XY Liu and DA Andersson, JOURNAL OF NUCLEAR MATERIALS, 498, 373-377 (2018). (DOI: 10.1016/j.jnucmat.2017.10.066) (abstract)
Parallel programming with Easy Java Simulations, F Esquembre and W Christian and M Belloni, AMERICAN JOURNAL OF PHYSICS, 86, 54-67 (2018). (DOI: 10.1119/1.5012510) (abstract)
Molecular dynamics investigation of conversion methods for excess adsorption amount of shale gas, WB Jiang and M Lin, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 49, 241-249 (2018). (DOI: 10.1016/j.jngse.2017.11.006) (abstract)
Deformation of Heterogeneous Nanocrystalline Lamella with a Preexisting Crack, SX Huang and J Wang and CZ Zhou, JOM, 70, 60-65 (2018). (DOI: 10.1007/s11837-017-2626-x) (abstract)
Investigating the settling dynamics of cohesive silt particles with particle-resolving simulations, R Sun and H Xiao and HL Sun, ADVANCES IN WATER RESOURCES, 111, 406-422 (2018). (DOI: 10.1016/j.advwatres.2017.11.012) (abstract)
Study on machinability of silicon irradiated by swift ions, JS Wang and RT Chen and XD Zhang and FZ Fang, PRECISION ENGINEERING-JOURNAL OF THE INTERNATIONAL SOCIETIES FOR PRECISION ENGINEERING AND NANOTECHNOLOGY, 51, 577-581 (2018). (DOI: 10.1016/j.precisioneng.2017.10.013) (abstract)
Molecular dynamics analysis of nanomachining of rapidly solidified aluminium, T Otieno and K Abou-El-Hossein, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 94, 121-131 (2018). (DOI: 10.1007/s00170-017-0853-5) (abstract)
Pressure-driven supercritical CO2 transport through a silica nanochannel, B Liu and XQ Li and C Qi and TY Mai and KY Zhan and L Zhao and Y Shen, RSC ADVANCES, 8, 1461-1468 (2018). (DOI: 10.1039/c7ra11746a) (abstract)
Predictive modeling of solidification during laser additive manufacturing of nickel superalloys: recent developments, future directions, S Ghosh, MATERIALS RESEARCH EXPRESS, 5, 012001 (2018). (DOI: 10.1088/2053-1591/aaa04c) (abstract)
Glassy behavior and dynamic tweed in defect-free multiferroics, XF Wang and EKH Salje and J Sun and XD Ding, APPLIED PHYSICS LETTERS, 112, 012901 (2018). (DOI: 10.1063/1.5006034) (abstract)
Coupled discrete/continuum simulations of the impact of granular slugs with clamped beams: Stand-off effects, A Goel and T Uth and T Liu and HNG Wadley and VS Deshpande, MECHANICS OF MATERIALS, 116, 90-103 (2018). (DOI: 10.1016/j.mechmat.2017.03.001) (abstract)
Automated Training of ReaxFF Reactive Force Fields for Energetics of Enzymatic Reactions, T Trnka and I Tvaroska and J Koca, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 291-302 (2018). (DOI: 10.1021/acs.jctc.7b00870) (abstract)
Anomalous Vascular Dynamics of Nanoworms within Blood Flow, HL Ye and ZQ Shen and L Yu and M Wei and Y Li, ACS BIOMATERIALS SCIENCE & ENGINEERING, 4, 66-77 (2018). (DOI: 10.1021/acsbiomaterials.7b00434) (abstract)
Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling, D Kepaptsoglou and JD Baran and F Azough and D Ekren and D Srivastava and M Molinari and SC Parker and QM Ramasse and R Freer, INORGANIC CHEMISTRY, 57, 45-55 (2018). (DOI: 10.1021/acs.inorgchem.7b01584) (abstract)
Reaction characteristics of Ni-Al nanolayers by molecular dynamics simulation, GY Jung and WC Jeon and S Lee and SH Jung and SG Cho and SK Kwak, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 57, 290-296 (2018). (DOI: 10.1016/j.jiec.2017.08.035) (abstract)
Surface Stress and Surface Tension in Polymeric Networks, HY Liang and Z Cao and ZL Wang and AV Dobrynin, ACS MACRO LETTERS, 7, 116-121 (2018). (DOI: 10.1021/acsmacrolett.7b00812) (abstract)
Role of pre-existing point defects on primary damage production and amorphization in silicon carbide (beta-SiC), DR Sahoo and I Szlufarska and D Morgan and N Swaminathan, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 414, 45-60 (2018). (DOI: 10.1016/j.nimb.2017.10.011) (abstract)
Surface charge-dependent transport of water in graphene nano-channels, AT Celebi and M Barisik and A Beskok, MICROFLUIDICS AND NANOFLUIDICS, 22, 7 (2018). (DOI: 10.1007/s10404-017-2027-z) (abstract)
Adding Nonconnected Monomers to Manage the Layering Crystallization of Polymers on Athermal Substrate, H Yang and XZ Cao and B Zhou and YS Liu and CX Wu, MACROMOLECULAR THEORY AND SIMULATIONS, 27, 1700068 (2018). (DOI: 10.1002/mats.201700068) (abstract)
Mechanism of ultra-low friction of multilayer graphene studied by all atom molecular dynamics, T Maeda and H Washizu, MICROSYSTEM TECHNOLOGIES-MICRO-AND NANOSYSTEMS-INFORMATION STORAGE AND PROCESSING SYSTEMS, 24, 757-764 (2018). (DOI: 10.1007/s00542-017-3398-5) (abstract)
Deformation of periodic nanovoid structures in Mg single crystals, SZ Xu and YQ Su and SZ Chavoshi, MATERIALS RESEARCH EXPRESS, 5, 016523 (2018). (DOI: 10.1088/2053-1591/aaa678) (abstract)
Molecular dynamics simulation on the effect of nanoparticles on the heat transfer characteristics of pool boiling, XY Yin and CZ Hu and ML Bai and JZ Lv, NUMERICAL HEAT TRANSFER PART B-FUNDAMENTALS, 73, 94-105 (2018). (DOI: 10.1080/10407790.2017.1420323) (abstract)
A nanoscale perspective on the effects of transverse microprestress on drying creep of nanoporous solids, R Sinko and ZP Bazant and S Keten, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20170570 (2018). (DOI: 10.1098/rspa.2017.0570) (abstract)
Discrete-to-continuum modelling of weakly interacting incommensurate two-dimensional lattices, MI Espanol and D Golovaty and JP Wilber, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20170612 (2018). (DOI: 10.1098/rspa.2017.0612) (abstract)
Void growth in single crystal Copper-an atomistic modeling and statistical analysis study, S Chandra and MK Samal and VM Chavan and S Raghunathan, PHILOSOPHICAL MAGAZINE, 98, 577-604 (2018). (DOI: 10.1080/14786435.2017.1412591) (abstract)
Atomistic and Experimental Investigation of the Effect of Depth of Cut on Diamond Cutting of Cerium, JJ Zhang and MB Shuai and HB Zheng and Y Li and M Jin and T Sun, MICROMACHINES, 9, 26 (2018). (DOI: 10.3390/mi9010026) (abstract)
Load-transfer and failure behaviors of crosslinked interfaces in collagen-mimic carbon nanotube bundles, M Lin and XY Sun and W Xie and ZQ Zhang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 135, 376-382 (2018). (DOI: 10.1016/j.ijmecsci.2017.11.036) (abstract)
Supercritical Methane Diffusion in Shale Nanopores: Effects of Pressure, Mineral Types, and Moisture Content, S Wang and QH Feng and M Zha and F Javadpour and QH Hu, ENERGY & FUELS, 32, 169-180 (2018). (DOI: 10.1021/acs.energyfuels.7b02892) (abstract)
Tuning the Friction of Silicon Surfaces Using Nanopatterns at the Nanoscale, J Han and JP Sun and S Xu and D Song and Y Han and H Zhu and L Fang, COATINGS, 8, 7 (2018). (DOI: 10.3390/coatings8010007) (abstract)
Molecular dynamics simulation of continuous nanoflow transport through the uneven wettability channel, K Zhang and FH Wang and YJ Lu, AIP ADVANCES, 8, 015111 (2018). (DOI: 10.1063/1.5006369) (abstract)
Reduction of electron heating by magnetizing ultracold neutral plasma, SK Tiwari and SD Baalrud, PHYSICS OF PLASMAS, 25, 013511 (2018). (DOI: 10.1063/1.5013320) (abstract)
Long-range stress transmission guides endothelial gap formation, CC Hardin and J Chattoraj and G Manomohan and J Colombo and T Nguyen and D Tambe and JJ Fredberg and K Birukov and JP Butler and E Del Gado and R Krishnan, BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 495, 749-754 (2018). (DOI: 10.1016/j.bbrc.2017.11.066) (abstract)
Structure and rheology of self-assembled aqueous suspensions of nanoparticles and wormlike micelles, A Sambasivam and S Dhakal and R Sureshkumar, MOLECULAR SIMULATION, 44, 485-493 (2018). (DOI: 10.1080/08927022.2017.1387658) (abstract)
Emergence of order in self-assembly of the intrinsically disordered biomineralisation peptide n16N, GO Rutter and AH Brown and D Quigley and TR Walsh and MP Allen, MOLECULAR SIMULATION, 44, 463-469 (2018). (DOI: 10.1080/08927022.2017.1405158) (abstract)
Investigation of twin-twin interaction in deformed magnesium alloy, Q Sun and A Ostapovets and XY Zhang and L Tan and Q Liu, PHILOSOPHICAL MAGAZINE, 98, 741-751 (2018). (DOI: 10.1080/14786435.2017.1417648) (abstract)
Diffusion microrheology of ferrofluids, R Peredo-Ortiz and M Hernandez-Contreras, REVISTA MEXICANA DE FISICA, 64, 82-93 (2018). (DOI: 10.31349/RevMexFis.64.82) (abstract)
Investigating Compaction by Intergranular Pressure Solution Using the Discrete Element Method, MPA van den Ende and G Marketos and AR Niemeijer and CJ Spiers, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 123, 107-124 (2018). (DOI: 10.1002/2017JB014440) (abstract)
Analytical and Computational Studies of Correlations of Hydrodynamic Fluctuations in Shear Flow, X Bian and MG Deng and GE Karniadakis, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 23, 93-117 (2018). (DOI: 10.4208/cicp.OA-2017-0051) (abstract)
Reduction of the effective shear viscosity in polymer solutions due to crossflow migration in microchannels: Effective viscosity models based on DPD simulations, TL Palmer and G Baardsen and R Skartlien, JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY, 39, 190-206 (2018). (DOI: 10.1080/01932691.2017.1306784) (abstract)
A Molecular Dynamics Study of Crosslinked Phthalonitrile Polymers: The Effect of Crosslink Density on Thermomechanical and Dielectric Properties, J Chua and QS Tu, POLYMERS, 10, 64 (2018). (DOI: 10.3390/polym10010064) (abstract)
A molecular dynamics investigation of the micro-mechanism for vacancy formation between Ag3Sn and beta Sn under electromigration, JC Zhang and J Yang and LH Liang and YJ Xu and J Guo, MOLECULAR PHYSICS, 116, 99-106 (2018). (DOI: 10.1080/00268976.2017.1367855) (abstract)
Influence of strain on dislocation core in silicon, L Pizzagalli and J Godet and S Brochard, PHILOSOPHICAL MAGAZINE, 98, 1151-1169 (2018). (DOI: 10.1080/14786435.2018.1431412) (abstract)
Molecular simulations of entangled defect structures around nanoparticles in nematic liquid crystals, A Humpert and SF Brown and MP Allen, LIQUID CRYSTALS, 45, 59-69 (2018). (DOI: 10.1080/02678292.2017.1295478) (abstract)
Predicted melt curve and liquid-state transport properties of TATB from molecular dynamics simulations, N Mathew and MP Kroonblawd and T Sewell and DL Thompson, MOLECULAR SIMULATION, 44, 613-622 (2018). (DOI: 10.1080/08927022.2017.1418084) (abstract)
Postbuckling behaviour of graphene-reinforced plate with interfacial effect, AK Srivastava and D Kumar, ARCHIVES OF MECHANICS, 70, 3-36 (2018). (abstract)
Correlated Debye model for atomic motions in metal nanocrystals, P Scardi and A Flor, PHILOSOPHICAL MAGAZINE, 98, 1412-1435 (2018). (DOI: 10.1080/14786435.2018.1435918) (abstract)
Molecular dynamics study of thrombin capture by aptamers TBA26 and TBA29 coupled to a DNA origami, N Kumar and JM Seminario, MOLECULAR SIMULATION, 44, 749-756 (2018). (DOI: 10.1080/08927022.2018.1448977) (abstract)
Tensile loading characteristics of hydrogen stored carbon nanotubes in PEM fuel cell operating conditions using molecular dynamics simulation, V Vijayaraghavan and JFN Dethan and A Garg, MOLECULAR SIMULATION, 44, 736-742 (2018). (DOI: 10.1080/08927022.2018.1445246) (abstract)
Effect of nanostructure on heat transfer between fluid and copper plate: a molecular dynamics simulation study, T Fu and QL Wang, MOLECULAR SIMULATION, 44, 697-702 (2018). (DOI: 10.1080/08927022.2018.1431836) (abstract)
Formation mechanism of bound rubber in elastomer nanocomposites: a molecular dynamics simulation study, J Liu and HX Wan and HH Zhou and YC Feng and LQ Zhang and AV Lyulin, RSC ADVANCES, 8, 13008-13017 (2018). (DOI: 10.1039/c8ra00405f) (abstract)
Molecular dynamics simulations of the self-organization of side-chain decorated polyaromatic conjugation molecules: phase separated lamellar and columnar structures and dispersion behaviors in toluene solvent, LY He and PM Wang and LP He and Z Qu and JH Luo and BL Peng and XQ Tang and Y Pei, RSC ADVANCES, 8, 11134-11144 (2018). (DOI: 10.1039/c7ra13101a) (abstract)
Interfacial properties of the ionic liquid bmim triflate over a wide range of temperatures, JL Rivera and L Molina-Rodriguez and M Ramos-Estrada and P Navarro-Santos and E Lima, RSC ADVANCES, 8, 10115-10123 (2018). (DOI: 10.1039/c8ra00915e) (abstract)
Collision cascades interact with an edge dislocation in bcc Fe: a molecular dynamics study, H Wang and JT Tian and W Zhou and XF Chen and B Bai and JM Xue, RSC ADVANCES, 8, 14017-14024 (2018). (DOI: 10.1039/c8ra00141c) (abstract)
Effects of fullerene coalescence on the thermal conductivity of carbon nanopeapods, JQ Li and HJ Shen, MOLECULAR PHYSICS, 116, 1297-1305 (2018). (DOI: 10.1080/00268976.2018.1424361) (abstract)
Molecular simulation of permeation behaviour of ethanol/water molecules with single-layer graphene oxide membranes, TF Yu and LF Bai and ZJ Xu and XN Yang, MOLECULAR SIMULATION, 44, 840-849 (2018). (DOI: 10.1080/08927022.2018.1464161) (abstract)
Structural and dynamical properties predicted by reactive force fields simulations for four common pure fluids at liquid and gaseous non- reactive conditions, TTB Le and A Striolo and DR Cole, MOLECULAR SIMULATION, 44, 826-839 (2018). (DOI: 10.1080/08927022.2018.1455005) (abstract)
Calculation of excess free energy of molecular solids comprised of flexible molecules using Einstein molecule method, ARK Reddy and SN Punnathanam, MOLECULAR SIMULATION, 44, 781-788 (2018). (DOI: 10.1080/08927022.2018.1450984) (abstract)
On the Simulation of Complex Reactions Using Replica Exchange Molecular Dynamics (REMD), L Xin and H Sun, ACTA PHYSICO-CHIMICA SINICA, 34, 1179-1188 (2018). (DOI: 10.3866/PKU.WHXB201803161) (abstract)
Adaptive multiscale predictive modelling, JT Oden, ACTA NUMERICA, 27, 353-450 (2018). (DOI: 10.1017/S096249291800003X) (abstract)
Mechanical properties of gamma-graphyne nanotubes, MY Li and YM Zhang and YL Jiang and Y Zhang and YM Wang and HM Zhou, RSC ADVANCES, 8, 15659-15666 (2018). (DOI: 10.1039/c8ra01970c) (abstract)
EFFECTS OF STRAIN ON INTERFACIAL THERMAL BOUNDARY RESISTANCE AT Si/Ge INTERFACE: STUDY OF NONEQUILIBRIUM MOLECULAR DYNAMICS, XL Zhang and QW Wang, HEAT TRANSFER RESEARCH, 49, 45-52 (2018). (DOI: 10.1615/HeatTransRes.2017016101) (abstract)
Study on mechanical properties of polyethylene with chain branching in atomic scale by molecular dynamics simulation, LJ Liao and CG Huang and CY Meng, MOLECULAR SIMULATION, 44, 1016-1024 (2018). (DOI: 10.1080/08927022.2018.1471690) (abstract)
Thermal decomposition behaviour of polyethylene in oxygen-free and low oxygen content circumstances by reactive molecular dynamic simulation, LJ Liao and CY Meng and CG Huang, MOLECULAR SIMULATION, 44, 954-964 (2018). (DOI: 10.1080/08927022.2018.1467011) (abstract)
A comparative study of Sm networks in Al-10 at.%Sm glass and associated crystalline phases, XB Lv and Z Ye and Y Sun and F Zhang and L Yang and ZJ Lin and CZ Wang and KM Ho, PHILOSOPHICAL MAGAZINE LETTERS, 98, 27-37 (2018). (DOI: 10.1080/09500839.2018.1447157) (abstract)
Dissipative particle dynamics study of velocity autocorrelation function and self-diffusion coefficient in terms of interaction potential strength, E Zohravi and E Shirani and A Pishevar and H Karimpour, MOLECULAR PHYSICS, 116, 1659-1669 (2018). (DOI: 10.1080/00268976.2018.1441463) (abstract)
Molecular Dynamics Simulations of Iron/Graphite Interfacial Behaviors: Influence of Oxygen, YJ Yin and W Li and HJ Shen and JX Zhou and H Nan and MS Deng and X Shen and ZX Tu, ISIJ INTERNATIONAL, 58, 1022-1027 (2018). (DOI: 10.2355/isijinternational.ISIJINT-2017-667) (abstract)
The effect of ionisation of silica nanoparticles on their binding to nonionic surfactants in oil-water system: an atomistic molecular dynamic study, P Katiyar and JK Singh, MOLECULAR PHYSICS, 116, 2022-2031 (2018). (DOI: 10.1080/00268976.2018.1456683) (abstract)
Calculations of potential of mean force: application to ion-pairs and host-guest systems, L Garnier and J Devemy and C Bonal and P Malfreyt, MOLECULAR PHYSICS, 116, 1998-2008 (2018). (DOI: 10.1080/00268976.2018.1442593) (abstract)
Mechanisms underlying interactions between PAMAM dendron-grafted surfaces with DPPC membranes, J Li and K Jin and SC Mushnoori and M Dutt, RSC ADVANCES, 8, 24982-24992 (2018). (DOI: 10.1039/c8ra03742f) (abstract)
New Cr-Ni-Base Alloy for High-Temperature Applications Designed on the Basis of First Principles Calculations, VI Razumovskiy and D Scheiber and IM Razumovskii and VN Butrim and AS Trushnikova and SB Varlamova and AG Beresnev, ADVANCES IN CONDENSED MATTER PHYSICS, 2018, 9383981 (2018). (DOI: 10.1155/2018/9383981) (abstract)
Computer Study of Atomic Mechanisms of Intercalation/Deintercalation of Li Ions in a Silicene Anode on an Ag (111) Substrate, AY Galashev and KA Ivanichkina, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 165, A1788-A1796 (2018). (DOI: 10.1149/2.0751809jes) (abstract)
Molecular dynamics simulation of the spreading of the nanosized droplet on a graphene-coated substrate: the effect of the contact line forces, RQ Shen and QS Bai and X He and AM Zhang and FH Zhang, MOLECULAR SIMULATION, 44, 1229-1236 (2018). (DOI: 10.1080/08927022.2018.1479750) (abstract)
Molecular dynamics simulation of primary detonation process of TATB crystal under shock loading, HJ Li and AY Li and YS Dou, MOLECULAR SIMULATION, 44, 1176-1182 (2018). (DOI: 10.1080/08927022.2018.1475735) (abstract)
Subsurface deformation studies of aluminium during wear and its theoretical understanding using molecular dynamics, CS Tiwary and J Prakash and S Chakraborty and DR Mahapatra and K Chattopadhyay, PHILOSOPHICAL MAGAZINE, 98, 2680-2700 (2018). (DOI: 10.1080/14786435.2018.1502481) (abstract)
Tuning the mechanical properties of silicene nanosheet by auxiliary cracks: a molecular dynamics study, SM Nahid and S Nahian and M Motalab and T Rakib and S Mojumder and MM Islam, RSC ADVANCES, 8, 30354-30365 (2018). (DOI: 10.1039/c8ra04728f) (abstract)
Controlling the electrical conductive network formation in nanorod filled polymer nanocomposites by tuning nanorod stiffness, YY Gao and RB Ma and H Zhang and J Liu and XY Zhao and LQ Zhang, RSC ADVANCES, 8, 30248-30256 (2018). (DOI: 10.1039/c8ra06264a) (abstract)
The effect of alumina nanoparticles on the thermal properties of PMMA: a molecular dynamics simulation, M Mohammadi and J Davoodi, MOLECULAR SIMULATION, 44, 1304-1311 (2018). (DOI: 10.1080/08927022.2018.1498975) (abstract)
Continuous version of a square-well potential of variable range and its application in molecular dynamics simulations, IM Zeron and C Vega and AL Benavides, MOLECULAR PHYSICS, 116, 3355-3365 (2018). (DOI: 10.1080/00268976.2018.1481232) (abstract)
Modelling nucleation from solution with the string method in the osmotic ensemble, CX Liu and GPF Wood and EE Santiso, MOLECULAR PHYSICS, 116, 2998-3007 (2018). (DOI: 10.1080/00268976.2018.1482016) (abstract)
Effect of functional-group distribution on the structure of a polymer in non-aqueous solvent, RFG Apostolo and PJ Camp and BN Cattoz and PJ Dowding and AD Schwarz, MOLECULAR PHYSICS, 116, 2942-2953 (2018). (DOI: 10.1080/00268976.2018.1511866) (abstract)
Nanorings in planar confinement: the role of repulsive surfaces on the formation of lacuna smectics, C Avendano and G Jackson and HH Wensink, MOLECULAR PHYSICS, 116, 2901-2910 (2018). (DOI: 10.1080/00268976.2018.1484950) (abstract)
Thermal transport characterization of carbon and silicon doped stanene nanoribbon: an equilibrium molecular dynamics study, IA Navid and S Subrina, RSC ADVANCES, 8, 31690-31699 (2018). (DOI: 10.1039/c8ra06156d) (abstract)
Local stress analysis of partial dislocation interactions with symmetrical-tilt grain boundaries containing E-structural units, S Mohan and RZ Li and HB Chew, PHILOSOPHICAL MAGAZINE, 98, 2345-2366 (2018). (DOI: 10.1080/14786435.2018.1486049) (abstract)
Making glassy solids ductile at room temperature by imparting flexibility into their amorphous structure, Z Fan and J Ding and E Ma, MATERIALS RESEARCH LETTERS, 6, 570-583 (2018). (DOI: 10.1080/21663831.2018.1503198) (abstract)
Assessment of the mechanical properties of monolayer graphene using the energy and strain-fluctuation methods, S Thomas and KM Ajith and SU Lee and MC Valsakumar, RSC ADVANCES, 8, 27283-27292 (2018). (DOI: 10.1039/c8ra02967a) (abstract)
Artificial biomembrane morphology: a dissipative particle dynamics study, M Becton and R Averett and XQ Wang, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 36, 2976-2987 (2018). (DOI: 10.1080/07391102.2017.1373705) (abstract)
Revealing the deformation mechanism of amorphous polyethylene subjected to cycle loading via molecular dynamics simulations, QH Fang and YY Tian and H Wu and J Li, RSC ADVANCES, 8, 32377-32386 (2018). (DOI: 10.1039/c8ra05868g) (abstract)
Theoretical analyses on water cluster structures in polymer electrolyte membrane by using dissipative particle dynamics simulations with fragment molecular orbital based effective parameters, K Okuwaki and Y Mochizuki and H Doi and S Kawada and T Ozawa and K Yasuoka, RSC ADVANCES, 8, 34582-34595 (2018). (DOI: 10.1039/c8ra07428c) (abstract)
Misorientation dependence of atomic structure and energy of < 10(1)over-bar0 > symmetric tilt boundaries in magnesium, A Ostapovets and AD Sheikh-Ali, PHILOSOPHICAL MAGAZINE, 98, 3235-3246 (2018). (DOI: 10.1080/14786435.2018.1524160) (abstract)
Molecular Dynamics Investigation of the Effect of Lanthanum on the Diffusivity of Niobium in Austenite, HY Wang and ZF Yao and XY Gao and P Cui and HP Ren, MATERIALS TRANSACTIONS, 59, 706-711 (2018). (DOI: 10.2320/matertrans.M2018013) (abstract)
Concurrent atomistic-continuum simulations of uniaxial compression of gold nano/submicropillars, SZ Xu and MI Latypov and YQ Su, PHILOSOPHICAL MAGAZINE LETTERS, 98, 173-182 (2018). (DOI: 10.1080/09500839.2018.1515506) (abstract)
P4VP-Ru-II(bda) polyelectrolyte-metal complex as water oxidation catalyst: on the unique slow-diffusion and multi-charge effects of the polyelectrolyte ligand, T Zheng and M Zhu and M Waqas and A Umair and M Zaheer and JX Yang and XZ Duan and LW Li, RSC ADVANCES, 8, 38818-38830 (2018). (DOI: 10.1039/c8ra08012g) (abstract)
A new cubic Ia(3)over-bard crystal structure observed in a model single component system by molecular dynamics simulation, KA Lokshin and VA Levashov and MV Lobanov, ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS, 233, 67-71 (2018). (DOI: 10.1515/zkri-2017-2066) (abstract)
Molecular dynamics simulations of temperature effect on tungsten sputtering yields under helium bombardment, QL Meng and LL Niu and Y Zhang and GH Lu, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 61, 017121 (2018). (DOI: 10.1007/s11433-017-9109-8) (abstract)
Hot pressing-induced alignment of hexagonal boron nitride in SEBS elastomer for superior thermally conductive composites, CP Yu and WB Gong and J Zhang and WB Lv and W Tian and XD Fan and YG Yao, RSC ADVANCES, 8, 25835-25845 (2018). (DOI: 10.1039/c8ra04700f) (abstract)
Molecular dynamics simulation of droplet nucleation and growth on a rough surface: revealing the microscopic mechanism of the flooding mode, D Niu and GH Tang, RSC ADVANCES, 8, 24517-24524 (2018). (DOI: 10.1039/c8ra04003f) (abstract)
Nanoindentation and deformation behaviors of silicon covered with amorphous SiO2: a molecular dynamic study, J Chen and JQ Shi and YP Wang and JP Sun and J Han and K Sun and L Fang, RSC ADVANCES, 8, 12597-12607 (2018). (DOI: 10.1039/c7ra13638b) (abstract)
Mechanical response of bilayer silicene nanoribbons under uniaxial tension, MR Chavez-Castillo and MA Rodriguez-Meza and L Meza-Montes, RSC ADVANCES, 8, 10785-10793 (2018). (DOI: 10.1039/c7ra12482a) (abstract)
Molecular dynamics simulation of the viscoelasticity of polymer nanocomposites under oscillatory shear: effect of interfacial chemical coupling, ZW Li and J Liu and ZY Zhang and YY Gao and L Liu and LQ Zhang and BB Yuan, RSC ADVANCES, 8, 8141-8151 (2018). (DOI: 10.1039/c7ra13415k) (abstract)
Dendrite formation in silicon anodes of lithium-ion batteries, LA Selis and JM Seminario, RSC ADVANCES, 8, 5255-5267 (2018). (DOI: 10.1039/c7ra12690e) (abstract)
Bending energy of 2D materials: graphene, MoS2 and imogolite, RI Gonzalez and FJ Valencia and J Rogan and JA Valdivia and J Sofo and M Kiwi and F Munoz, RSC ADVANCES, 8, 4577-4583 (2018). (DOI: 10.1039/c7ra10983k) (abstract)
Initiation mechanisms and kinetic analysis of the isothermal decomposition of poly(alpha-methylstyrene): a ReaxFF molecular dynamics study, SD Hu and WG Sun and J Fu and ZW Zhang and WD Wu and YJ Tang, RSC ADVANCES, 8, 3423-3432 (2018). (DOI: 10.1039/c7ra12467h) (abstract)
Numerical Study of Mechanical Properties of Nanoparticles of beta-Type Ti-Nb Alloy under Conditions Identical to Laser Sintering. Multilevel Approach, A Nikonov and A Zharmukhambetova and A Ponomareva and A Dmitriev, PHYSICAL MESOMECHANICS, 21, 43-51 (2018). (DOI: 10.1134/S102995991801006X) (abstract)
Molecular dynamics study of self-diffusion in stoichiometric B2-NiAl crystals, M Mazdziarz and J Rojek and S Nosewicz, PHILOSOPHICAL MAGAZINE, 98, 2257-2274 (2018). (DOI: 10.1080/14786435.2018.1480838) (abstract)
Interdiffusion and thermotransport in Ni-Al liquid alloys, T Ahmed and WY Wang and R Kozubski and ZK Liu and IV Belova and GE Murch, PHILOSOPHICAL MAGAZINE, 98, 2221-2246 (2018). (DOI: 10.1080/14786435.2018.1479077) (abstract)
Face-centred cubic to body-centred cubic phase transformation under 100 tensile loading, HX Xie and JY Yu and T Yu and FX Yin, PHILOSOPHICAL MAGAZINE, 98, 1696-1707 (2018). (DOI: 10.1080/14786435.2018.1456687) (abstract)
Comparison of subsurface damages on mono-crystalline silicon between traditional nanoscale machining and laser-assisted nanoscale machining via molecular dynamics simulation, HF Dai and SB Li and GY Chen, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 414, 61-67 (2018). (DOI: 10.1016/j.nimb.2017.10.017) (abstract)
Divergent effect of electric fields on the mechanical property of water-filled carbon nanotubes with an application as a nanoscale trigger, HF Ye and YG Zheng and LL Zhou and JF Zhao and HW Zhang and Z Chen, NANOTECHNOLOGY, 29, 025707 (2018). (DOI: 10.1088/1361-6528/aa98ee) (abstract)
Significantly High Thermal Rectification in an Asymmetric Polymer Molecule Driven by Diffusive versus Ballistic Transport, H Ma and ZT Tian, NANO LETTERS, 18, 43-48 (2018). (DOI: 10.1021/acs.nanolett.7b02867) (abstract)
How do immobilised cell-adhesive Arg-Gly-Asp-containing peptides behave at the PAA brush surface?, O Guskova and V Savchenko and U Konig and P Uhlmann and JU Sommer, MOLECULAR SIMULATION, 44, 1325-1337 (2018). (DOI: 10.1080/08927022.2018.1502429) (abstract)
Understanding the thermal properties of amorphous solids using machine- learning-based interatomic potentials, GC Sosso and VL Deringer and SR Elliott and G Csanyi, MOLECULAR SIMULATION, 44, 866-880 (2018). (DOI: 10.1080/08927022.2018.1447107) (abstract)
Temperature and configurational effects on the Young's modulus of poly (methyl methacrylate): a molecular dynamics study comparing the DREIDING, AMBER and OPLS force fields, IH Sahputra and A Alexiadis and MJ Adams, MOLECULAR SIMULATION, 44, 774-780 (2018). (DOI: 10.1080/08927022.2018.1450983) (abstract)
Finite-size effects of Kirkwood-Buff integrals from molecular simulations, N Dawass and P Kruger and SK Schnell and D Bedeaux and S Kjelstrup and JM Simon and TJH Vlugt, MOLECULAR SIMULATION, 44, 599-612 (2018). (DOI: 10.1080/08927022.2017.1416114) (abstract)
Assessment of the elastic properties of amorphous calcium silicates hydrates (I) and (II) structures by molecular dynamics simulation, J Fu and F Bernard and S Kamali-Bernard, MOLECULAR SIMULATION, 44, 285-299 (2018). (DOI: 10.1080/08927022.2017.1373191) (abstract)
Molecular dynamics study of surfactant-modified water-carbon dioxide systems, J Selvag and T Kuznetsova and B Kvamme, MOLECULAR SIMULATION, 44, 128-136 (2018). (DOI: 10.1080/08927022.2017.1350783) (abstract)
Coarse-grain modelling using an equation-of-state many-body potential: application to fluid mixtures at high temperature and high pressure, JP Larentzos and JM Mansell and M Lisal and JK Brennan, MOLECULAR PHYSICS, 116, 3271-3282 (2018). (DOI: 10.1080/00268976.2018.1459920) (abstract)
Highly scalable discrete-particle simulations with novel coarse- graining: accessing the microscale, TI Mattox and JP Larentzos and SG Moore and CP Stone and DA Ibanez and AP Thompson and M Lisal and JK Brennan and SJ Plimpton, MOLECULAR PHYSICS, 116, 2061-2069 (2018). (DOI: 10.1080/00268976.2018.1471532) (abstract)
Employing multi-GPU power for molecular dynamics simulation: an extension of GALAMOST, YL Zhu and D Pan and ZW Li and H Liu and HJ Qian and Y Zhao and ZY Lu and ZY Sun, MOLECULAR PHYSICS, 116, 1065-1077 (2018). (DOI: 10.1080/00268976.2018.1434904) (abstract)
Convergence of calculated dislocation core structures in hexagonal close packed titanium, M Poschmann and M Asta and DC Chrzan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 014003 (2018). (DOI: 10.1088/1361-651X/aa9ba9) (abstract)
Atomistic simulations on intergranular fracture toughness of copper bicrystals with symmetric tilt grain boundaries, CB Cui and HG Beom, METALS AND MATERIALS INTERNATIONAL, 24, 35-41 (2018). (DOI: 10.1007/s12540-017-7307-3) (abstract)
Interface-Related Shear Banding Deformation of Amorphous/Crystalline CuZr/Cu Nanolaminates by Molecular Dynamics Simulations, Y Cui and Y Shibutani and P Huang and F Wang and KW Xu and TJ Lu, MATERIALS TRANSACTIONS, 59, 230-236 (2018). (DOI: 10.2320/matertrans.M2017286) (abstract)
Effects of low- to medium-angle grain boundaries on creep properties of superalloy, CJ Zhang and WB Hu and CY Liu and YS Zhao and J Shang and ZX Wen, MATERIALS SCIENCE AND TECHNOLOGY, 34, 1176-1187 (2018). (DOI: 10.1080/02670836.2018.1428405) (abstract)
Simulating the thermodynamics of charging in weak polyelectrolytes: the Debye-Huckel limit, VS Rathee and BJ Sikora and H Sidky and JK Whitmer, MATERIALS RESEARCH EXPRESS, 5, 014010 (2018). (DOI: 10.1088/2053-1591/aaa049) (abstract)
Atomistic analysis to characterize the impact of temperature and defects on the mechanical properties of germanene sheet, R Paul and T Tasnim and S Saha and M Motalab, MATERIALS RESEARCH EXPRESS, 5, 015062 (2018). (DOI: 10.1088/2053-1591/aaa73d) (abstract)
Thermal damage and ablation behavior of graphene induced by ultrafast laser irradiation, QL Xiong and ZD Sha and QX Pei and T Kitamura and ZH Li, JOURNAL OF THERMAL STRESSES, 41, 1153-1168 (2018). (DOI: 10.1080/01495739.2018.1461040) (abstract)
Anisotropic toughness and strength in graphene and its atomistic origin, MZ Hossain and T Ahmed and B Silverman and MS Khawaja and J Calderon and A Rutten and S Tse, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 110, 118-136 (2018). (DOI: 10.1016/j.jmps.2017.09.012) (abstract)
Molecular dynamics simulation of magnetic field influence on waxy crude oil, XJ Chen and L Hou and WC Li and SY Li and YJ Chen, JOURNAL OF MOLECULAR LIQUIDS, 249, 1052-1059 (2018). (DOI: 10.1016/j.molliq.2017.11.101) (abstract)
Water chain formation on rutile TiO2 (110) nanocrystal: A molecular dynamics simulation approach, M Foroutan and M Darvishi and SM Fatemi and KH Babazadeh, JOURNAL OF MOLECULAR LIQUIDS, 250, 344-352 (2018). (DOI: 10.1016/j.molliq.2017.12.021) (abstract)
Thermal transport properties of graphyne nanotube and carbon nanotube hybrid structure: nonequilibrium molecular dynamics simulations, GP Lei and HT Liu, JOURNAL OF MATERIALS SCIENCE, 53, 1310-1317 (2018). (DOI: 10.1007/s10853-017-1548-x) (abstract)
Evolution of spherical nanovoids within copper polycrystals during plastic straining: Atomistic investigation, P Jing and L Yuan and R Shivpuri and CL Xu and YQ Zhang and DB Shan and B Guo, INTERNATIONAL JOURNAL OF PLASTICITY, 100, 122-141 (2018). (DOI: 10.1016/j.ijplas.2017.09.016) (abstract)
Structure and lifetimes in ionic liquids and their mixtures, S Gehrke and M von Domaros and R Clark and O Holloczki and M Brehm and T Welton and A Luzar and B Kirchner, FARADAY DISCUSSIONS, 206, 219-245 (2018). (DOI: 10.1039/c7fd00166e) (abstract)
Exfoliation of graphene and fluorographene in molecular and ionic liquids, E Bordes and J Szala-Bilnik and AAH Padua, FARADAY DISCUSSIONS, 206, 61-75 (2018). (DOI: 10.1039/c7fd00169j) (abstract)
Tensile behavior of polymer nanocomposite reinforced with graphene containing defects, R Sun and LL Li and C Feng and S Kitipornchai and J Yang, EUROPEAN POLYMER JOURNAL, 98, 475-482 (2018). (DOI: 10.1016/j.eurpolymj.2017.11.050) (abstract)
Anomalous electrokinetics at hydrophobic surfaces: Effects of ion specificity and interfacial water structure, QQ Cao and RR Netz, ELECTROCHIMICA ACTA, 259, 1011-1020 (2018). (DOI: 10.1016/j.electacta.2017.11.031) (abstract)
Epitaxial CVD Growth of Ultra-Thin Si Passivation Layers on Strained Ge Fin Structures, R Loo and H Arimura and D Cott and L Witters and G Pourtois and A Schulze and B Douhard and W Vanherle and G Eneman and O Richard and P Favia and J Mitard and D Mocuta and R Langer and N Collaert, ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 7, P66-P72 (2018). (DOI: 10.1149/2.0191802jss) (abstract)
Uniaxial deformation of nanotwinned nanotubes in body-centered cubic tungsten, SZ Xu and SZ Chavoshi, CURRENT APPLIED PHYSICS, 18, 114-121 (2018). (DOI: 10.1016/j.cap.2017.10.003) (abstract)
A comprehensive molecular dynamics study of a single polystyrene chain in a good solvent, S Rasouli and MR Moghbeli and SJ Nikkhah, CURRENT APPLIED PHYSICS, 18, 68-78 (2018). (DOI: 10.1016/j.cap.2017.10.010) (abstract)
Influence of Abrasive Shape on the Abrasion and Phase Transformation of Monocrystalline Silicon, JQ Shi and XQ Wei and J Chen and K Sun and L Fang, CRYSTALS, 8, 32 (2018). (DOI: 10.3390/cryst8010032) (abstract)
AACSD: An atomistic analyzer for crystal structure and defects, ZR Liu and RF Zhang, COMPUTER PHYSICS COMMUNICATIONS, 222, 229-239 (2018). (DOI: 10.1016/j.cpc.2017.07.026) (abstract)
Evolution of tension twinning in single crystal Ti under compressive uniaxial strain conditions, S Rawat and N Mitra, COMPUTATIONAL MATERIALS SCIENCE, 141, 302-312 (2018). (DOI: 10.1016/j.commatsci.2017.09.041) (abstract)
Atomistic simulations of plasticity in heterogeneous nanocrystalline Ni lamella, SX Huang and J Wang and N Li and JZ Zhang and CZ Zhou, COMPUTATIONAL MATERIALS SCIENCE, 141, 229-234 (2018). (DOI: 10.1016/j.commatsci.2017.09.035) (abstract)
Tailoring fracture strength of graphene, MAN Dewapriya and SA Meguid, COMPUTATIONAL MATERIALS SCIENCE, 141, 114-121 (2018). (DOI: 10.1016/j.commatsci.2017.09.005) (abstract)
Effects of cooling rate on the atomic structure of Cu64Zr36 binary metallic glass, F Li and HJ Zhang and XJ Liu and CY Yu and ZP Lu, COMPUTATIONAL MATERIALS SCIENCE, 141, 59-67 (2018). (DOI: 10.1016/j.commatsci.2017.09.026) (abstract)
Surface damage of CuZr metallic glass by hypervelocity nano-projectile: A molecular dynamics study, A Dutta, COMPUTATIONAL MATERIALS SCIENCE, 141, 41-48 (2018). (DOI: 10.1016/j.commatsci.2017.09.019) (abstract)
Molecular dynamics investigation of c-axis deformation of single crystal Ti under uniaxial stress conditions: Evolution of compression twinning and dislocations, S Rawat and N Mitra, COMPUTATIONAL MATERIALS SCIENCE, 141, 19-29 (2018). (DOI: 10.1016/j.commatsci.2017.09.015) (abstract)
Interatomic potential suitable for the modeling of penta-graphene: Molecular statics/molecular dynamics studies, S Winczewski and MY Shaheen and J Rybicki, CARBON, 126, 165-175 (2018). (DOI: 10.1016/j.carbon.2017.10.002) (abstract)
Effect of pre-existing defects in the parent fcc phase on atomistic mechanisms during the martensitic transformation in pure Fe: A molecular dynamics study, S Karewar and J Sietsma and MJ Santofimia, ACTA MATERIALIA, 142, 71-81 (2018). (DOI: 10.1016/j.actamat.2017.09.049) (abstract)
Nucleation kinetics in Al-Sm metallic glasses, L Zhao and GB Bokas and JH Perepezko and I Szlufarska, ACTA MATERIALIA, 142, 1-7 (2018). (DOI: 10.1016/j.actamat.2017.09.050) (abstract)
Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces, LR Pestana and LE Felberg and T Head- Gordon, ACS NANO, 12, 448-454 (2018). (DOI: 10.1021/acsnano.7b06805) (abstract)
Self-Recovery Superhydrophobic Surfaces: Modular Design, E Lisi and M Amabili and S Meloni and A Giacomello and CM Casciola, ACS NANO, 12, 359-367 (2018). (DOI: 10.1021/acsnano.7b06438) (abstract)
Structural and electronic transformation in low-angle twisted bilayer graphene, F Gargiulo and OV Yazyev, 2D MATERIALS, 5, 015019 (2018). (DOI: 10.1088/2053-1583/aa9640) (abstract)
AN ATOMISTIC-CONTINUUM MULTISCALE METHOD FOR MODELING THE THERMOMECHANICAL BEHAVIOR OF HETEROGENEOUS NANOSTRUCTURES, M Jahanshahi and AR Khoei and N Jafarian and N Heidarzadeh, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 16, 441-464 (2018). (DOI: 10.1615/IntJMultCompEng.2018027760) (abstract)
MODELING PLASTIC DEFORMATION OF NANO/SUBMICRON-SIZED TUNGSTEN PILLARS UNDER COMPRESSION: A COARSE-GRAINED ATOMISTIC APPROACH, SZ Xu, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 16, 367-376 (2018). (DOI: 10.1615/IntJMultCompEng.2018026027) (abstract)
Elongational Viscosity of Weakly Entangled Polymer Melt via Coarse- Grained Molecular Dynamics Simulation, T Murashima and K Hagita and T Kawakatsu, NIHON REOROJI GAKKAISHI, 46, 207-220 (2018). (DOI: 10.1678/rheology.46.207) (abstract)
Update 0.2 to "pysimm: A python package for simulation of molecular systems", AG Demidov and ME Fortunato and CM Colina, SOFTWAREX, 7, 70-73 (2018). (DOI: 10.1016/j.softx.2018.02.006) (abstract)
MODELING C-540-C-20 FULLERENE COLLISIONS, LK Rysaeva and IP Lobzenko and JA Baimova and SV Dmitriev and K Zhou, REVIEWS ON ADVANCED MATERIALS SCIENCE, 57, 143-150 (2018). (DOI: 10.1515/rams-2018-0058) (abstract)
THE EFFECT OF CRYSTALLOGRAPHIC ORIENTATION ON THE DEFORMATION MECHANISMS OF NiAI NANOFILMS UNDER TENSION, KA Krylova and RI Babicheva and K Zhou and AM Bubenchikov and EG Ekomasov and SV Dmitriev, REVIEWS ON ADVANCED MATERIALS SCIENCE, 57, 26-34 (2018). (DOI: 10.1515/rams-2018-0044) (abstract)
Molecular Dynamics Study on Adhesion of Various Ni/Al Interface for Ni- Plated Aluminum Alloys, K Yashiro and K Nimura and K Naito, MATERIALS TRANSACTIONS, 59, 1753-1760 (2018). (DOI: 10.2320/matertrans.M2018182) (abstract)
Wall effects on spatial correlations of non-affine strain in a 3D model glass, M Hassani and P Engels and F Varnik, EPL, 121, 18005 (2018). (DOI: 10.1209/0295-5075/121/18005) (abstract)
Behavior of Polypropylene Under Stress Relaxation and Dynamic Loading Using Molecular Dynamics Simulations, A Mandal and SP Singh and R Prasad, JOURNAL OF POLYMER MATERIALS, 35, 1-13 (2018). (abstract)
Nano-twinning in a precipitate strengthened Ni-based superalloy, SY Yuan and ZH Jiang and JZ Liu and Y Tang and Y Zhang, MATERIALS RESEARCH LETTERS, 6, 683-688 (2018). (DOI: 10.1080/21663831.2018.1538021) (abstract)
Molecular Dynamics Simulation of Natural Organic Matter-TiO2 Nanoparticle Interaction in Aqueous Environment: Effects of Ca2+ and Na+ Ions, HX Liu and J Lu and T Zheng and DM Liu and FY Cui, ENVIRONMENTAL ENGINEERING SCIENCE, 35, 846-855 (2018). (DOI: 10.1089/ees.2017.0134) (abstract)
Modeling of a sintering process at various scales, J Rojek and S Nosewicz and M Mazdziarz and P Kowalczyk and K Wawrzyk and D Lumelskyj, XXI POLISH-SLOVAK SCIENTIFIC CONFERENCE MACHINE MODELING AND SIMULATIONS MMS 2016, 177, 263-270 (2017). (DOI: 10.1016/j.proeng.2017.02.210) (abstract)
Study of Uniaxial Tensile Properties of Hexagonal Boron Nitride Nanoribbons, R Paul and T Tasnim and R Dhar and S Mojumder and S Saha and MA Motalab, TENCON 2017 - 2017 IEEE REGION 10 CONFERENCE, 2783-2788 (2017). (abstract)
Molecular Dynamics Study of Acoustic Emission from Individual Lattice Defects, AY Nikonov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS'17), 1909, 020151 (2017). (DOI: 10.1063/1.5013832) (abstract)
Multiscale Simulation of Mechanical Properties of TiNb Alloy, AY Nikonov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS'17), 1909, 020152 (2017). (DOI: 10.1063/1.5013833) (abstract)
Influence of Vibration on Acoustic Emission during Mechanical Treatment. Molecular Dynamics Study, AY Nikonov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS'17), 1909, 020150 (2017). (DOI: 10.1063/1.5013831) (abstract)
About Vortex-Like Atomic Motion in a Loaded Single Crystal, AI Dmitriev and AY Nikonov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS'17), 1909, 020034 (2017). (DOI: 10.1063/1.5013715) (abstract)
BENCHMARK ANALYSIS OF DUCTILE FRACTURE SIMULATION FOR CIRCUMFERENTIALLY CRACKED PIPES SUBJECTED TO BENDING, N Miura and T Kumagai and M Kikuchi and A Takahashi and YJ Kim and T Nagashima and Y Wada, PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2017, VOL 6A, UNSP V06AT06A002-01 (2017). (abstract)
PENETRATION OF HYDROGEN INTO ALPHA-FE: A MOLECULAR DYNAMICS STUDY, XY Li and TC Cui and YZ Zhao and JY Zheng and P Xu, PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2017, VOL 1B, V01BT01A047 (2017). (abstract)
Graphene/Sulfur and Graphene oxide/Sulfur composite cathodes for high performance Li-S batteries: A molecular dynamics study, A Dive and R Gonzalez and S Banerjee, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 6A, V06AT08A036 (2017). (abstract)
Molecular dynamics simulation of metal nanoislands growth, NV Kapralov and ES Babich and AV Redkov, INTERNATIONAL CONFERENCE PHYSICA.SPB/2016, 929, 012056 (2017). (DOI: 10.1088/1742-6596/929/1/012056) (abstract)
Molecular dynamics simulations of entangled polymers: The effect of small molecules on the glass transition temperature, E Mahmoudinezhad and A Marquardt and G Eggeler and F Varnik, INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE (ICCS 2017), 108, 265-271 (2017). (DOI: 10.1016/j.procs.2017.05.152) (abstract)
Thermal expansion coefficient of graphene using molecular dynamics simulation: A comparative study on potential functions, H Ghasemi and A Rajabpour, EUROTHERM SEMINAR NO 108 - NANOSCALE AND MICROSCALE HEAT TRANSFER V, 785, 012006 (2017). (DOI: 10.1088/1742-6596/785/1/012006) (abstract)
Multiscale models of metal behaviour and structural change under the action of high-current electron irradiation, AE Mayer and VS Krasnikov and PN Mayer and VV Pogorelko, 5TH INTERNATIONAL CONGRESS ON ENERGY FLUXES AND RADIATION EFFECTS 2016, 830, 012072 (2017). (DOI: 10.1088/1742-6596/830/1/012072) (abstract)
Feature Guided In-Situ Indices Generation and Data Placement on Distributed Deep Memory Hierarchies, F Zheng and B Nguyen and XC Zhang, 2017 IEEE 23RD INTERNATIONAL CONFERENCE ON PARALLEL AND DISTRIBUTED SYSTEMS (ICPADS), 258-265 (2017). (DOI: 10.1109/ICPADS.2017.00043) (abstract)
Features of plastic deformation nucleation in the elastically loaded aluminium crystallites during irradiation, DS Kryzhevich and AV Korchuganov and KP Zolnikov and SY Korostelev, 5TH INTERNATIONAL CONGRESS ON ENERGY FLUXES AND RADIATION EFFECTS 2016, 830, 012068 (2017). (DOI: 10.1088/1742-6596/830/1/012068) (abstract)
Atomistic simulation of structural damage during ion irradiation of iron single crystals, AV Korchuganov and KP Zolnikov and DS Kryzhevich, 5TH INTERNATIONAL CONGRESS ON ENERGY FLUXES AND RADIATION EFFECTS 2016, 830, 012067 (2017). (DOI: 10.1088/1742-6596/830/1/012067) (abstract)
Molecular dynamics simulations of collision-induced absorption: Implementation in LAMMPS, W Fakhardji and M Gustafsson, XXIII INTERNATIONAL CONFERENCE ON SPECTRAL LINE SHAPES, 810, 012031 (2017). (DOI: 10.1088/1742-6596/810/1/012031) (abstract)
Thermal Boundary Conductance of the MoS2-SiO2 Interface, SV Suryavanshi and AJ Gabourie and AB Farimani and E Yalon and E Pop, 2017 IEEE 17TH INTERNATIONAL CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO), 26-29 (2017). (abstract)
Prediction of Mechanical Properties for Defective Monolayer MoS2 with Single Molybdenum Vacancy defects Using Molecular Dynamics Simulations, ML Li and YL Wan and WD Wang, 2017 IEEE 17TH INTERNATIONAL CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO), 9-12 (2017). (abstract)
A Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of NiO Reduction in H-2 Environments, S Oberhoffer and A Iskandarov and Y Umeno, SOLID OXIDE FUEL CELLS 15 (SOFC-XV), 78, 2765-2771 (2017). (DOI: 10.1149/07801.2765ecst) (abstract)
LAMMPS' PPPM Long-Range Solver for the Second Generation Xeon Phi, W McDoniel and M Hohnerbach and R Canales and AE Ismail and P Bientinesi, HIGH PERFORMANCE COMPUTING (ISC HIGH PERFORMANCE 2017), 10266, 61-78 (2017). (DOI: 10.1007/978-3-319-58667-0_4) (abstract)
CNT-Graphene Heterostructures: First-Principle Study of Electrical and Thermal Conductions, W Yan and GY Li and B Li and CJ Zhou and RY Tian and XB Yang and CY Yang, 2017 18TH INTERNATIONAL CONFERENCE ON ELECTRONIC PACKAGING TECHNOLOGY (ICEPT), 1319-1322 (2017). (abstract)
Thermal conductivity of thin finite-size pSiC calculated by molecular dynamics combined with quantum correction, CD Xiao and H He and JH Li and S Cao and WH Zhu, 2017 18TH INTERNATIONAL CONFERENCE ON ELECTRONIC PACKAGING TECHNOLOGY (ICEPT), 950-954 (2017). (abstract)
High Field Ion Mobility in Dielectric Polymers A Molecular Dynamics Study of Water in Poly(dimethylsiloxane), M Unge and J Jambeck, 2017 INTERNATIONAL SYMPOSIUM ON ELECTRICAL INSULATING MATERIALS (ISEIM), VOLS 1 & 2, 467-469 (2017). (abstract)
Molecular Dynamics Simulation of Elastic Properties of Multilayer MoS2 and Graphene/MoS2 Heterostructure, N Ghobadi, 2017 25TH IRANIAN CONFERENCE ON ELECTRICAL ENGINEERING (ICEE), 334-338 (2017). (abstract)
Automatic Adaption of the Sampling Frequency for Detailed Performance Analysis, M Wagner and A Knupfer, 2017 17TH IEEE/ACM INTERNATIONAL SYMPOSIUM ON CLUSTER, CLOUD AND GRID COMPUTING (CCGRID), 973-981 (2017). (DOI: 10.1109/CCGRID.2017.43) (abstract)
Unveiling the Interplay Between Global Link Arrangements and Network Management Algorithms on Dragonfly Networks, F Kaplan and O Tuncer and VJ Leung and SK Hemmert and AK Coskun, 2017 17TH IEEE/ACM INTERNATIONAL SYMPOSIUM ON CLUSTER, CLOUD AND GRID COMPUTING (CCGRID), 325-334 (2017). (DOI: 10.1109/CCGRID.2017.93) (abstract)
Two-Dimensional Al Hydroxide Interaction with Cancerous Cell Membrane Building Units: Complexed Free Energy and Orientation Analysis, AA Tsukanov and SG Psakhie, PHYSICS OF CANCER: INTERDISCIPLINARY PROBLEMS AND CLINICAL APPLICATIONS (PC IPCA), 1882, 020076 (2017). (DOI: 10.1063/1.5001655) (abstract)
MOLECULAR DYNAMICS STUDY OF THE ACOUSTIC EMISSION DURING NANOINDENTATION OF IRON CRYSTAL, AY Nikonov and AI Dmitriev and AV Fillipov and VE Rubtsov and SY Tarasov, V INTERNATIONAL CONFERENCE ON PARTICLE-BASED METHODS - FUNDAMENTALS AND APPLICATIONS (PARTICLES 2017), 787-794 (2017). (abstract)
MOLECULAR DYNAMICS STUDY OF SLIDING MECHANISMS OF NI, AMORPHOUS NI-P AND NANOCRYSTALLINE NI FILMS, AI Dmitriev and AY Nikonov and W Osterle, V INTERNATIONAL CONFERENCE ON PARTICLE-BASED METHODS - FUNDAMENTALS AND APPLICATIONS (PARTICLES 2017), 778-786 (2017). (abstract)
IMPLEMENTATION OF MCA IN THE FRAMEWORK OF LIGGGHTS, N Salman and M Wilson and A Neville and A Smolin, V INTERNATIONAL CONFERENCE ON PARTICLE-BASED METHODS - FUNDAMENTALS AND APPLICATIONS (PARTICLES 2017), 767-777 (2017). (abstract)
ENHANCEMENT OF THE SPREADING PROCESS IN ADDITIVE MANUFACTURING THROUGH THE SPREADER OPTIMISATION, S Haeri, V INTERNATIONAL CONFERENCE ON PARTICLE-BASED METHODS - FUNDAMENTALS AND APPLICATIONS (PARTICLES 2017), 409-419 (2017). (abstract)
Structural Analysis of Molten NaNO3 by Molecular Dynamics Simulation, S Tahara and H Toyama and H Shimakura and T Fukami, 16TH INTERNATIONAL CONFERENCE ON LIQUID AND AMORPHOUS METALS (LAM-16), 151, 01004 (2017). (DOI: 10.1051/epjconf/201715101004) (abstract)
Thermal Transport in Defected Armchair Graphene Nanoribbon: A Molecular Dynamics Study, M Noshin and AI Khan and IA Navid and S Subrina, TENCON 2017 - 2017 IEEE REGION 10 CONFERENCE, 2600-2603 (2017). (abstract)
The Role of Intermediate Layers in Thermal Transport across GaN/SiC Interfaces, E Lee and T Yoo and TF Luo, PROCEEDINGS OF THE SIXTEENTH INTERSOCIETY CONFERENCE ON THERMAL AND THERMOMECHANICAL PHENOMENA IN ELECTRONIC SYSTEMS ITHERM 2017, 368-372 (2017). (abstract)
Predicting Phonon Thermal Transport in Strained Two-dimensional Materials: Graphene, Boron Nitride, and Molybdenum Disulfide, C da Silva and CH Amon, PROCEEDINGS OF THE SIXTEENTH INTERSOCIETY CONFERENCE ON THERMAL AND THERMOMECHANICAL PHENOMENA IN ELECTRONIC SYSTEMS ITHERM 2017, 357-362 (2017). (abstract)
Role Of Carbon Nanotube on the Interfacial Thermal Resistance: A Molecular Dynamics Approach, A Sarode and Z Ahmed and P Basarkar and A Bhargav and D Banerjee, PROCEEDINGS OF THE SIXTEENTH INTERSOCIETY CONFERENCE ON THERMAL AND THERMOMECHANICAL PHENOMENA IN ELECTRONIC SYSTEMS ITHERM 2017, 352-356 (2017). (abstract)
Elastic behavior of crystalline/amorphous core/shell silicon nanowires, S Das and A Dutta, PROCEEDINGS OF 2ND INTERNATIONAL CONFERENCE ON 2017 DEVICES FOR INTEGRATED CIRCUIT (DEVIC), 514-516 (2017). (abstract)
Parallel Adaptively Restrained Molecular Dynamics, KK Singh and DF Marin and S Redon, 2017 INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING & SIMULATION (HPCS), 308-314 (2017). (DOI: 10.1109/HPCS.2017.55) (abstract)
Atomistic Simulations of Elastic-Plastic Deformation in Nickel Single Crystal under Shock Loading, H Liu and J Huang and ZX Zhou and ZX Ma, 14TH HYPERVELOCITY IMPACT SYMPOSIUM (HVIS 2017), 204, 397-404 (2017). (DOI: 10.1016/j.proeng.2017.09.795) (abstract)
Effect of Surface Roughness and Void Fraction on Thermal Transportation of a Solid: A Molecular Dynamics Study, MR Bin Shahadat and AS Masnoon and S Ahmed and AKMM Morshed, PROCEEDINGS OF THE 1ST INTERNATIONAL CONFERENCE ON MECHANICAL ENGINEERING AND APPLIED SCIENCE (ICMEAS 2017), 1919, 020037 (2017). (DOI: 10.1063/1.5018555) (abstract)
Stability of Hydrated Clay Layers from Molecular Simulations, T Honorio and L Brochard and M Vandamme and I Stefanou and S Ghabezloo and M Bornert, POROMECHANICS VI: PROCEEDINGS OF THE SIXTH BIOT CONFERENCE ON POROMECHANICS, 688-695 (2017). (abstract)
MOLECULAR DYNAMICS SIMULATIONS OF DAMAGE CASCADES CREATION IN OXIDE- PARTICLE-EMBEDDED Fe, AM Mustafa and ZY Li and L Shao, PROCEEDINGS OF THE 25TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING, 2017, VOL 5, V005T05A036 (2017). (abstract)
Influences of ambient temperature, charge density on wettability properties of monolayer MoS2 films, HM Ye and MW Zhao and ML Li and WD Wang, 2017 IEEE 12TH INTERNATIONAL CONFERENCE ON NANO/MICRO ENGINEERED AND MOLECULAR SYSTEMS (NEMS), 595-598 (2017). (abstract)
Bending and Vibration of Monolayer MoS2 Beams by Molecular Dynamics Simulations, ML Li and HL Hu and WD Wang, 2017 IEEE 12TH INTERNATIONAL CONFERENCE ON NANO/MICRO ENGINEERED AND MOLECULAR SYSTEMS (NEMS), 583-586 (2017). (abstract)
Towards Bridging the Data Exchange Gap Between Atomistic Simulation and Larger Scale Models, D Reith and M Christensen and W Wolf and E Wimmer and GJ Schmitz, PROCEEDINGS OF THE 4TH WORLD CONGRESS ON INTEGRATED COMPUTATIONAL MATERIALS ENGINEERING (ICME 2017), 45-55 (2017). (DOI: 10.1007/978-3-319-57864-4_5) (abstract)
Molecular dynamics simulations of GaAs-crystal surface modifications during nanoindentation with AFM tip, ND Prasolov and PN Brunkov and AA Gutkin, 4TH INTERNATIONAL SCHOOL AND CONFERENCE ON OPTOELECTRONICS, PHOTONICS, ENGINEERING AND NANOSTRUCTURES (SAINT PETERSBURG OPEN 2017), 917, 092018 (2017). (DOI: 10.1088/1742-6596/917/9/092018) (abstract)
Modeling of Crack Growth under Mixed-Mode Loading by a Molecular Dynamics Method and a Linear Fracture Mechanics Approach, LV Stepanova, MECHANICS, RESOURCE AND DIAGNOSTICS OF MATERIALS AND STRUCTURES (MRDMS-2017), 1915, 040059 (2017). (DOI: 10.1063/1.5017407) (abstract)
MOLECULAR DYNAMICS STUDY ON THERMAL RESISTANCE BETWEEN AMORPHOUS SILICA NANOPARTICLES, FH Meng and J Liu and RF Richards, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2017, VOL 2, UNSP V002T13A002 (2017). (abstract)
MULTISCALE SIMULATION OF SURFACE NANOSTRUCTURE EFFECT ON BUBBLE NUCLEATION, YJ Mao and B Zhang and CL Chen and YW Zhang, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2017, VOL 2, UNSP V002T13A010 (2017). (abstract)
ADSORPTION AND CAPILLARY CONDENSATION IN NANOGAP WITH NANOPOSTS, T Avanessian and G Hwang, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2017, VOL 2, UNSP V002T13A008 (2017). (abstract)
Molecular Dynamics Study of N-Formyl Morpholine Surfactant In CO2/H2O/Oil Interfacial System, J Selvag and T Kuznetsova and B Kvamme, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017), 1906, 200017 (2017). (DOI: 10.1063/1.5012493) (abstract)
Grain Boundary Effect on Radiation Damage in Fe-Cr Alloy, KP Zolnikov and AV Korchuganov and DS Kryzhevich, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS'17), 1909, 020239 (2017). (DOI: 10.1063/1.5013920) (abstract)
Modification of Grain Structure of the Near-Surface Layer in Aluminum under High Energy Impact, DS Kryzhevich and AV Korchuganov and KP Zolnikov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS'17), 1909, 020109 (2017). (DOI: 10.1063/1.5013790) (abstract)
Stability of Localized Nonequilibrium Structural States in Nickel under External Loading, AV Korchuganov and KP Zolnikov and DS Kryzhevich, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS'17), 1909, 020097 (2017). (DOI: 10.1063/1.5013778) (abstract)
Thermal conductivity of disperse insulation materials and their mixtures, V Geza and A Jakovics and S Gendelis and I Usilonoks and J Timofejevs, 3RD INTERNATIONAL CONFERENCE ON INNOVATIVE MATERIALS, STRUCTURES AND TECHNOLOGIES (IMST 2017), 251, 012012 (2017). (DOI: 10.1088/1757-899X/251/1/012012) (abstract)
Extraction of Fragments and Waves After Impact Damage in Particle-Based Simulations, P Diehl and M Bussler and D Pfluger and S Frey and T Ertl and F Sadlo and MA Schweitzer, MESHFREE METHODS FOR PARTIAL DIFFERENTIAL EQUATIONS VIII, 115, 17-34 (2017). (DOI: 10.1007/978-3-319-51954-8_2) (abstract)
MOLECULAR DYNAMIC SIMULATION OF WATER FLOW IN CARBON NANOTUBE, H Esmaeilzadeh and JW Su and CF Su and SQ Ji and M Charmchi and HW Sun, PROCEEDINGS OF THE ASME 15TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS, AND MINICHANNELS, 2017, UNSP V001T11A00 (2017). (abstract)
MOLECULAR DYNAMIC SIMULATION OF PRESSURE DROP OF WATER FLOW IN CARBON NANOTUBE IN PRESENCE OF TWO RESERVOIRS AND MOVABLE PISTONS, H Esmaeilazadez and JW Su and M Charmchi and HW Sun, PROCEEDINGS OF THE ASME 15TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS, AND MINICHANNELS, 2017, UNSP V001T15A001 (2017). (abstract)
Exploring the Effect of Compiler Optimizations on the Reliability of HPC Applications, RA Ashraf and R Gioiosa and G Kestor and RF DeMara, 2017 IEEE INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM WORKSHOPS (IPDPSW), 1274-1283 (2017). (DOI: 10.1109/IPDPSW.2017.7) (abstract)
MOLECULAR DYNAMICS STUDY OF LUBRICANT EVAPORATION AND FRAGMENTATION IN HEAT-ASSISTED MAGNETIC RECORDING WITH PULSED LASER HEATING, YW Seo and A Rosenkranz and K Morris and FE Talke, PROCEEDINGS OF THE ASME 26TH ANNUAL CONFERENCE ON INFORMATION STORAGE AND PROCESSING SYSTEMS, 2017, UNSP V001T01A017 (2017). (abstract)
Features of Structural Changes in the Near-Surface Aluminum Layer Under Various Schemes of Ion Implantation, DS Kryzhevich and KP Zolnikov and AV Korchuganov, PROCEEDINGS OF THE XXV CONFERENCE ON HIGH-ENERGY PROCESSES IN CONDENSED MATTER (HEPCM 2017), 1893, 030126 (2017). (DOI: 10.1063/1.5007584) (abstract)
Nanopowder Synthesis Based on Electric Explosion Technology, DS Kryzhevich and KP Zolnikov and AV Korchuganov and SG Psakhie, PROCEEDINGS OF THE XXV CONFERENCE ON HIGH-ENERGY PROCESSES IN CONDENSED MATTER (HEPCM 2017), 1893, 030125 (2017). (DOI: 10.1063/1.5007583) (abstract)
Simulation of Ti-Al Intermetallic Compound Synthesis Using Cold Spraying, SP Kiselev and NS Ryashin and EA Maximovsky and VP Kiselev and AA Filippov and AA Polukhin, PROCEEDINGS OF THE XXV CONFERENCE ON HIGH-ENERGY PROCESSES IN CONDENSED MATTER (HEPCM 2017), 1893, 030036 (2017). (DOI: 10.1063/1.5007494) (abstract)
Molecular Dynamics Simulation of Shock-Wave Loading of Copper and Titanium, AV Bolesta and VM Fomin, PROCEEDINGS OF THE XXV CONFERENCE ON HIGH-ENERGY PROCESSES IN CONDENSED MATTER (HEPCM 2017), 1893, 020008 (2017). (DOI: 10.1063/1.5007446) (abstract)
A GENERALIZED MODEL FOR DYNAMIC CONTACT ANGLE, JJ Thalakkottor and K Mohseni, PROCEEDINGS OF THE ASME FLUIDS ENGINEERING DIVISION SUMMER MEETING, 2017, VOL 1C, UNSP V01CT23A001 (2017). (abstract)
MOLECULAR DYNAMICS SIMULATION OF NUCLEATION AND GROWTH OF DEFECTS IN THE ALLOY FE-CR IN THE CONDITIONS OF HIGH-ENERGY LOADING, KP Zolnikov and AV Korchuganov and DS Kryzhevich, COMPUTATIONAL PLASTICITY XIV: FUNDAMENTALS AND APPLICATIONS, 982-988 (2017). (abstract)
COMPUTER SIMULATION OF SURFACE MODIFICATION OF AL CRYSTALLITE UNDER HIGH ENERGY TREATMENT, DS Kryzhevich and AV Korchuganov and KP Zolnikov, COMPUTATIONAL PLASTICITY XIV: FUNDAMENTALS AND APPLICATIONS, 956-962 (2017). (abstract)
Modeling of IR Spectra for Nerve Agent-Sorbent Binding, MR Papantonakis and CA Roberts and A Shabaev and Y Kim and RA McGill and CA Kendziora and R Furstenberg and SG Lambrakos, INFRARED SENSORS, DEVICES, AND APPLICATIONS VII, 10404, UNSP 104040Q (2017). (DOI: 10.1117/12.2272767) (abstract)
Parametric study on Topology of carbon Nanotubes Effects on Mechanical properties, S Thamaraikannan and SC Pradhan and MR Sunny, MATERIALS TODAY-PROCEEDINGS, 4, 9117-9125 (2017). (DOI: 10.1016/j.matpr.2017.07.267) (abstract)
Size-dependent Phase Transformation and Fracture of ZnO Nanowires, JY He and JY Wu and S Nagao and LJ Qiao and ZL Zhang, 2016 IUTAM SYMPOSIUM ON NANOSCALE PHYSICAL MECHANICS, 21, 86-93 (2017). (DOI: 10.1016/j.piutam.2017.03.041) (abstract)
Mechanics of materials creation: nanotubes, graphene, carbyne, borophenes, JM Alred and N Gupta and MJ Liu and ZH Zhang and BI Yakobson, 2016 IUTAM SYMPOSIUM ON NANOSCALE PHYSICAL MECHANICS, 21, 17-24 (2017). (DOI: 10.1016/j.piutam.2017.03.032) (abstract)
Influence of defects on thermal properties of stanene, S Das and T Rakib and S Mojumder and MM Islam and MA Motalab, 7TH BSME INTERNATIONAL CONFERENCE ON THERMAL ENGINEERING (ICTE), 1851, 020035 (2017). (DOI: 10.1063/1.4984664) (abstract)
Effect of the Orientation of Doped Nanoparticles on Thermal Transportation of a Solid: A Molecular Dynamics Study, MR Bin Shahadat and AS Masnoon and S Ahmed and AKMM Moeshed, 7TH BSME INTERNATIONAL CONFERENCE ON THERMAL ENGINEERING (ICTE), 1851, 020084 (2017). (DOI: 10.1063/1.4984713) (abstract)
Dependence of Equilibrium Stacking Fault Width on Thickness of Cu Thin Films : A Molecular Dynamics Study, P Rohith and G Sainath and BK Choudhary, 61ST DAE-SOLID STATE PHYSICS SYMPOSIUM, 1832, 080060 (2017). (DOI: 10.1063/1.4980520) (abstract)
Twinning Assisted alpha to omega Phase Transformation in Titanium Single Crystal, S Rawat and N Mitra, 61ST DAE-SOLID STATE PHYSICS SYMPOSIUM, 1832, 030018 (2017). (DOI: 10.1063/1.4980197) (abstract)
Shock-Induced Phase Transition of Single Crystal Copper, A Neogi and N Mitra, 61ST DAE-SOLID STATE PHYSICS SYMPOSIUM, 1832, 030011 (2017). (DOI: 10.1063/1.4980190) (abstract)
Molecular Dynamics Study of the Structural Properties with Varying B2O3/SiO2 Ratios in the System CaO-SiO2-B2O3, XP Liang and WT Du and Y Wang, 8TH INTERNATIONAL SYMPOSIUM ON HIGH-TEMPERATURE METALLURGICAL PROCESSING, 757-765 (2017). (DOI: 10.1007/978-3-319-51340-9_73) (abstract)
Simulation of Tantalum Nanocrystals Under Shock-Wave Loading: Dislocations and Twinning, DR Tramontina and EN Hahn and MA Meyers and EM Bringa, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, 070002 (2017). (DOI: 10.1063/1.4971590) (abstract)
Thermodynamic properties and phase transitions of gamma and liquid uranium: QMD and classical MD modeling, KP Migdal and PA Pokatashkin and AV Yanilkin, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, 070016 (2017). (DOI: 10.1063/1.4971604) (abstract)
Shock Hugoniot Behavior of Single Crystal Titanium using Atomistic Simulations, K Mackenchery and A Dongare, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, 070001 (2017). (DOI: 10.1063/1.4971589) (abstract)
Enhanced densification, strength and molecular mechanisms in shock compressed porous silicon, JMD Lane and AP Thompson and TJ Vogler, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, 120010 (2017). (DOI: 10.1063/1.4971692) (abstract)
Quantum and Classical Molecular Dynamics Simulation of Boron Carbide Behavior Under Pressure, P Korotaev and A Kuksin and P Pokatashkin and A Yanilkin, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, 070014 (2017). (DOI: 10.1063/1.4971602) (abstract)
Extending atomistic scale chemistry to mesoscale model of condensed- phase deflagration, K Joshi and S Chaudhuri, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, 030025 (2017). (DOI: 10.1063/1.4971483) (abstract)
Non-Equilibrium Molecular Dynamics Simulations of Spall in Single Crystal Tantalum, EN Hahn and TC Germann and RJ Ravelo and JE Hammerberg and MA Meyers, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, 070006 (2017). (DOI: 10.1063/1.4971594) (abstract)
Nucleation and Evolution of Dynamic Damage at Cu/Pb Interfaces Using Molecular Dynamics, SJ Fensin and SM Valone and EK Cerreta and GT Gray and S Shao, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, 070017 (2017). (DOI: 10.1063/1.4971605) (abstract)
Atomistic Study of Shock Hugoniot of Single Crystal Mg, G Agarwal and AM Dongare, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, 070004 (2017). (DOI: 10.1063/1.4971592) (abstract)
Understanding on the Role of Rare Earth Elemets in Activation of < c plus a > Slip in Magnesium: An Atomistic Approach, HS Jang and KH Kim and NJ Kim and BJ Lee, MAGNESIUM TECHNOLOGY 2017, 491-495 (2017). (DOI: 10.1007/978-3-319-52392-7_67) (abstract)
Transmutation of Basal Dislocations by {10(1)over-bar2} Twinning in Magnesium, C Barrett and FL Wang and S Agnew and H El Kadiri, MAGNESIUM TECHNOLOGY 2017, 147-152 (2017). (DOI: 10.1007/978-3-319-52392-7_23) (abstract)
Performance of EAM and MEAM Potential for NiTi Alloys: A Comparative Study, Munaji and Sudarno and DL Purwaningroom and R Arifin, 1ST ANNUAL APPLIED SCIENCE AND ENGINEERING CONFERENCE (AASEC), IN CONJUCTION WITH THE INTERNATIONAL CONFERENCE ON SPORT SCIENCE, HEALTH, AND PHYSICAL EDUCATION (ICSSHPE), 180, 012252 (2017). (DOI: 10.1088/1757-899X/180/1/012252) (abstract)
COMPARATIVE STUDY OF THE VISCOELASTICITY OF PARYLENE THIN FILMS FOR MEMS USING NANO-DMA AND MOLECULAR DYNAMICS, WS Sui and MS Duvieusart and JH Zhao and YC Tai and YK Lee, 30TH IEEE INTERNATIONAL CONFERENCE ON MICRO ELECTRO MECHANICAL SYSTEMS (MEMS 2017), 468-471 (2017). (abstract)
CHARACTERIZATION OF THREE-CONSTITUENT INTERFACE IN CNT-EMBEDDED NANOCOMPOSITES, N Subramanian and A Rai and A Chattopadhyay, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 9, V009T12A009 (2017). (abstract)
UNCERTAINTIES OF THERMAL CONDUCTIVITIES FROM EQUILIBRIUM MOLECULAR DYNAMICS SIMULATIONS, ZY Wang and XL Ruan, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 8, V008T10A023 (2017). (abstract)
NANO HEAT PIPE: NONEQUILIBRIUM MOLECULAR DYNAMICS SIMULATION, M Moulod and G Hwang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 8, V008T10A021 (2017). (abstract)
VISCOSITY PREDICTION OF WATER-BASED SILVER NANOFLUID USING EQUILIBRIUM MOLECULAR DYNAMICS, QL Ma and HS Fang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 7, V007T09A048 (2017). (abstract)
EFFECTS OF INTRINSIC STRAIN ON THE STRUCTURAL STABILITY AND MECHANICAL PROPERTIES OF PHOSPHORENE NANOTUBES, XB Liao and X Chen, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 14, V014T11A012 (2017). (abstract)
Grain size Dependency, Plasticity and Dynamic Property Evaluation for Nano-crystalline BCC-Fe using Molecular Dynamic Simulations, P Dungriyal and SP Singh and R Prasad, PLASTICITY AND IMPACT MECHANICS, 173, 1975-1982 (2017). (DOI: 10.1016/j.proeng.2017.02.458) (abstract)
Multi-scale Computational Approach for Modelling Spallation at High Strain Rates in Single-Crystal Materials, VR Ikkurthi and H Hemani and R Sugandhi and S Rawat and P Pahari and M Warrier and S Chaturvedi, PLASTICITY AND IMPACT MECHANICS, 173, 1177-1184 (2017). (DOI: 10.1016/j.proeng.2016.12.101) (abstract)
ADSORPTION-CONTROLLED THERMAL SWITCH USING NONEQUILIBRIUM MOLECULAR DYNAMICS SIMULATION, T Avanessian and G Hwang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 10, UNSP V010T13A021 (2017). (abstract)
ATOMISTIC SIMULATION STUDIES OF THE EFFECTS OF DEFECTS ON THERMAL PROPERTIES OF ULTRA HIGH TEMPERATURE CERAMICS, SN Medyanik and N Vlahopoulos, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 1, UNSP V001T03A029 (2017). (abstract)
Effect of the amorphization around spherical nano-pores on the thermal conductivity of nano-porous Silicon, M Verdier and D Lacroix and K Termentzidis, EUROTHERM SEMINAR NO 108 - NANOSCALE AND MICROSCALE HEAT TRANSFER V, 785, 012009 (2017). (DOI: 10.1088/1742-6596/785/1/012009) (abstract)
STABILITY AND COLLAPSING MECHANISM OF CAVITATION-INDUCED NANOBUBBLES IN SIMULATED EXTRA-CELLULAR MATRIX (ECM) NEAR NEURON, YT Wu and A Adnan, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 3, UNSP V003T04A046 (2017). (abstract)
Atomistic simulation of defects formation and structure transitions in U-Mo alloys at swift heavy ion irradiation, LN Kolotova and SV Starikov, INTERNATIONAL CONFERENCE FOR YOUNG SCIENTISTS, SPECIALISTS, AND POSTGRADUATES ON NUCLEAR REACTOR PHYSICS 2016 (ICNRP-2016), 781, 012008 (2017). (DOI: 10.1088/1742-6596/781/1/012008) (abstract)
Towards the Virtual Rheometer: High Performance Computing for the Red Blood Cell Microstructure, A Economides and L Amoudruz and S Litvinov and D Alexeev and S Nizzero and PE Hadjidoukas and D Rossinelli and P Koumoutsakos, PROCEEDINGS OF THE PLATFORM FOR ADVANCED SCIENTIFIC COMPUTING CONFERENCE (PASC17) (2017). (DOI: 10.1145/3093172.3093226) (abstract)
Multiscale Computational Study of Electronic Structure and Properties of Electrochemical Nano-Systems of Perovskites for Photovoltaic Application, S Gusarov and K Sapelnikova and AE Kobryn and K Shankar, PHYSICAL AND ANALYTICAL ELECTROCHEMISTRY, ELECTROCATALYSIS, AND PHOTOELECTROCHEMISTRY GENERAL SESSION, 75, 59-68 (2017). (DOI: 10.1149/07548.0059ecst) (abstract)
SILICENE AS A NEW PROMISING MATERIAL FOR LITHIUM-ION BATTERIES. COMPUTER SIMULATION, AY Galashev and OR Rakhmanova and YP Zaikov and AV Isakov, OPTIMIZATION OF THE COMPOSITION, STRUCTURE AND PROPERTIES OF METALS, OXIDES, COMPOSITES, NANO AND AMORPHOUS MATERIALS, 161-178 (2017). (abstract)
Towards prediction of springback in deep drawing using a micromechanical modeling scheme, N Vajragupta and H ul Hassan and A Hartmaier, INTERNATIONAL CONFERENCE ON THE TECHNOLOGY OF PLASTICITY, ICTP 2017, 207, 60-65 (2017). (DOI: 10.1016/j.proeng.2017.10.739) (abstract)
WATER PERMEATION THROUGH GRAPHENE NANOSLIT BY MOLECULAR DYNAMICS SIMULATION, T Yamada and R Matsuzaki, ICCM 21: 21ST INTERNATIONAL CONFERENCE ON COMPOSITE MATERIALS (ICCM-21) (2017). (abstract)
Horseshoes and Hand Grenades: The Case for Approximate Coordination in Local Checkpointing Protocols, PM Widener and KB Ferreira and S Levy, EURO-PAR 2016: PARALLEL PROCESSING WORKSHOPS, 10104, 623-634 (2017). (DOI: 10.1007/978-3-319-58943-5_50) (abstract)
A Post-Processing Software Tool for the Hybrid Atomisitc-Continuum Coupling Simulation, Q Wang and XG Ren and LY Xu and WJ Yang, CURRENT TRENDS IN COMPUTER SCIENCE AND MECHANICAL AUTOMATION, VOL 1, 379-391 (2017). (abstract)
Computational Design of Dopants in CdTe Grain Boundaries for Efficient Photovoltaics, FG Sen and T Paulauskas and C Sun and M Kim and RF Klie and MKY Chan, 2017 IEEE 44TH PHOTOVOLTAIC SPECIALIST CONFERENCE (PVSC), 2759-2761 (2017). (abstract)
Crystal Growth Phenomena in Polycrystalline (Cu)ZnTe/CdTe/CdS Via Molecular Dynamics, R Aguirre and JJ Chavez and XW Zhou and D Zubia, 2017 IEEE 44TH PHOTOVOLTAIC SPECIALIST CONFERENCE (PVSC), 2419-2422 (2017). (abstract)
Evaluating Energy and Power Profiling Techniques for HPC Workloads, RE Grant and JH Laros and M Levenhagen and SL Olivier and K Pedretti and L Ward and AJ Younge, 2017 EIGHTH INTERNATIONAL GREEN AND SUSTAINABLE COMPUTING CONFERENCE (IGSC) (2017). (abstract)
Atomistic investigation on the detachment of oil molecules from defective alumina surface, WK Xie and YZ Sun and HT Liu, APPLIED SURFACE SCIENCE, 426, 504-513 (2017). (DOI: 10.1016/j.apsusc.2017.07.163) (abstract)
Fluctuation enhancement of ion diffusivity in liquids, MA Orekhov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 32398-32403 (2017). (DOI: 10.1039/c7cp07170a) (abstract)
Ultra-fast vapor generation by a graphene nano-ratchet: a theoretical and simulation study, HR Ding and GL Peng and SQ Mo and DK Ma and SW Sharshir and N Yang, NANOSCALE, 9, 19066-19072 (2017). (DOI: 10.1039/c7nr05304e) (abstract)
Superhydrophobic inkjet printed flexible graphene circuits via direct- pulsed laser writing, SR Das and S Srinivasan and LR Stromberg and Q He and N Garland and WE Straszheim and PM Ajayan and G Balasubramanian and JC Claussen, NANOSCALE, 9, 19058-19065 (2017). (DOI: 10.1039/c7nr06213c) (abstract)
Dynamics and kinetics of reversible homo-molecular dimerization of polycyclic aromatic hydrocarbons, Q Mao and YH Ren and KH Luo and ACT van Duin, JOURNAL OF CHEMICAL PHYSICS, 147, 244305 (2017). (DOI: 10.1063/1.5000534) (abstract)
Self-organisation of semi-flexible rod-like particles, B de Braaf and MO Menegon and S Paquay and P van der Schoot, JOURNAL OF CHEMICAL PHYSICS, 147, 244901 (2017). (DOI: 10.1063/1.5000228) (abstract)
Crystallization of Lennard-Jones liquids under dynamic compression: Heterogeneous and homogeneous nucleation, J Cai and JC E and MX Tang and XR Zhu and Y Cai and SN Luo, JOURNAL OF CHEMICAL PHYSICS, 147, 244501 (2017). (DOI: 10.1063/1.5010088) (abstract)
Fluid-fluid interfacial mobility from random walks, PL Barclay and JR Lukes, JOURNAL OF CHEMICAL PHYSICS, 147, 244703 (2017). (DOI: 10.1063/1.5002694) (abstract)
A force-matching Stillinger-Weber potential for MoS2: Parameterization and Fisher information theory based sensitivity analysis, MJ Wen and SN Shirodkar and P Plechac and E Kaxiras and RS Elliott and EB Tadmor, JOURNAL OF APPLIED PHYSICS, 122, 244301 (2017). (DOI: 10.1063/1.5007842) (abstract)
Methane Flow through Organic-Rich Nanopores: The Key Role of Atomic- Scale Roughness, MF Castez and EA Winograd and VM Sanchez, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 28527-28536 (2017). (DOI: 10.1021/acs.jpcc.7b09811) (abstract)
Density Fluctuation in Aqueous Solutions and Molecular Origin of Salting-Out Effect for CO2, TA Ho and A Ilgen, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 11485-11491 (2017). (DOI: 10.1021/acs.jpcb.7b09215) (abstract)
Supramolecular Polymerization of N,N ',N '',N '''-tetra-(Tetradecyl)-1,3,6,8-pyrenetetracarboxamide: A Computational Study, DB Korlepara and KK Bejagam and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 11492-11503 (2017). (DOI: 10.1021/acs.jpcb.7b10171) (abstract)
An advanced elastomer with an unprecedented combination of excellent mechanical properties and high self-healing capability, J Liu and J Liu and S Wang and J Huang and SW Wu and ZH Tang and BC Guo and LQ Zhang, JOURNAL OF MATERIALS CHEMISTRY A, 5, 25660-25671 (2017). (DOI: 10.1039/c7ta08255j) (abstract)
Long-Range Organization of Membrane-Curving Proteins, M Simunovic and A Saric and JM Henderson and KYC Lee and GA Voth, ACS CENTRAL SCIENCE, 3, 1246-1253 (2017). (DOI: 10.1021/acscentsci.7b00392) (abstract)
Interplay of morphology, composition, and optical properties of InP- based quantum dots emitting at the 1.55 mu m telecom wavelength, C Carmesin and M Schowalter and M Lorke and D Mourad and T Grieb and K Muller-Caspary and M Yacob and JP Reithmaier and M Benyoucef and A Rosenauer and F Jahnke, PHYSICAL REVIEW B, 96, 235309 (2017). (DOI: 10.1103/PhysRevB.96.235309) (abstract)
Molecular Dynamics Simulation of Crystallization Cyclic Polymer Melts As Compared to Their Linear Counterparts, HY Xiao and CF Luo and DD Yan and JU Sommer, MACROMOLECULES, 50, 9796-9806 (2017). (DOI: 10.1021/acs.macromol.7b01570) (abstract)
Degree of Unsaturation and Backbone Orientation of Amphiphilic Macromolecules Influence Local Lipid Properties in Large Unilamellar Vesicles, A Moretti and B Zhang and B Lee and M Dutt and KE Uhrich, LANGMUIR, 33, 14663-14673 (2017). (DOI: 10.1021/acs.langmuir.7b03043) (abstract)
Spatial Distribution of Hydrophobic Drugs in Model Nanogel-Core Star Polymers, GM Wei and VM Prabhu and VA Piunova and AC Carr and WC Swope and RD Miller, MACROMOLECULES, 50, 9702-9712 (2017). (DOI: 10.1021/acs.macromol.7b02061) (abstract)
Increased stability of CuZrAl metallic glasses prepared by physical vapor deposition, GB Bokas and L Zhao and D Morgan and I Szlufarska, JOURNAL OF ALLOYS AND COMPOUNDS, 728, 1110-1115 (2017). (DOI: 10.1016/j.jallcom.2017.09.068) (abstract)
Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation, M Fitzner and GC Sosso and F Pietrucci and S Pipolo and A Michaelides, NATURE COMMUNICATIONS, 8, 2257 (2017). (DOI: 10.1038/s41467-017-02300-x) (abstract)
Unusual Twisting Phonons and Breathing Modes in Tube-Terminated Phosphorene Nanoribbons and Their Effects on Thermal Conductivity, XJ Liu and JF Gao and G Zhang and YW Zhang, ADVANCED FUNCTIONAL MATERIALS, 27, 1702776 (2017). (DOI: 10.1002/adfm.201702776) (abstract)
What experiments on pinned nanobubbles can tell about the critical nucleus for bubble nucleation, QX Xiao and YW Liu and ZJ Guo and ZP Liu and D Frenkel and J Dobnikar and XR Zhang, EUROPEAN PHYSICAL JOURNAL E, 40, 114 (2017). (DOI: 10.1140/epje/i2017-11604-7) (abstract)
Tuning the band structure of graphene nanoribbons through defect- interaction-driven edge patterning, L Du and TN Nguyen and A Gilman and AR Muniz and D Maroudas, PHYSICAL REVIEW B, 96, 245422 (2017). (DOI: 10.1103/PhysRevB.96.245422) (abstract)
Influence of Elastic Stiffness and Surface Adhesion on Bouncing of Nanoparticles, P Umstatter and HM Urbassek, NANOSCALE RESEARCH LETTERS, 12, 637 (2017). (DOI: 10.1186/s11671-017-2410-4) (abstract)
Large stretchability and failure mechanism of graphene kirigami under tension, ZJ Hua and Y Zhao and SH Dong and PS Yu and Y Liu and N Wei and JH Zhao, SOFT MATTER, 13, 8930-8939 (2017). (DOI: 10.1039/c7sm01574g) (abstract)
Crystal phase transition of urea: what governs the reaction kinetics in molecular crystal phase transitions, C Shang and XJ Zhang and ZP Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 32125-32131 (2017). (DOI: 10.1039/c7cp07060h) (abstract)
Tailoring the dispersion of nanoparticles and the mechanical behavior of polymer nanocomposites by designing the chain architecture, GY Hou and W Tao and J Liu and YY Gao and LQ Zhang and Y Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 32024-32037 (2017). (DOI: 10.1039/c7cp06199d) (abstract)
The effect of structural modifications on the thermal stability, melting points and ion interactions for a series of tetraaryl- phosphonium- based mesothermal ionic liquids, CA Cassity and B Siu and M Soltani and JL McGeehee and KJ Strickland and M Vo and EA Salter and AC Stenson and A Wierzbicki and KN West and BD Rabideau and JH Davis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 31560-31571 (2017). (DOI: 10.1039/c7cp06278h) (abstract)
Anomalous Tensile Detwinning in Twinned Nanowires, GM Cheng and S Yin and TH Chang and G Richter and HJ Gao and Y Zhu, PHYSICAL REVIEW LETTERS, 19, 256101 (2017). (DOI: 10.1103/PhysRevLett.119.256101) (abstract)
Molecular insights into the enhanced rate of CO2 absorption to produce bicarbonate in aqueous 2-amino-2-methyl-1-propanol, HM Stowe and GS Hwang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 32116-32124 (2017). (DOI: 10.1039/c7cp05580c) (abstract)
A graphene-like membrane with an ultrahigh water flux for desalination, YG Yan and WS Wang and W Li and KP Loh and J Zhang, NANOSCALE, 9, 18951-18958 (2017). (DOI: 10.1039/c7nr07193k) (abstract)
Comparison of two protic ionic liquid behaviors in the presence of an electric field using molecular dynamics, NA Mehta and DA Levin, JOURNAL OF CHEMICAL PHYSICS, 147, 234505 (2017). (DOI: 10.1063/1.5001827) (abstract)
Structural origin of hardness decrease in irradiated sodium borosilicate glass, W Yuan and HB Peng and ML Sun and X Du and P Lv and Y Zhao and FF Liu and BT Zhang and XY Zhang and L Chen and TS Wang, JOURNAL OF CHEMICAL PHYSICS, 147, 234502 (2017). (DOI: 10.1063/1.5004220) (abstract)
Polymorphic improvement of Stillinger-Weber potential for InGaN, XW Zhou and RE Jones and K Chu, JOURNAL OF APPLIED PHYSICS, 122, 235703 (2017). (DOI: 10.1063/1.5001339) (abstract)
Distinct Viscoelasticity of Nanoparticle-Tethering Polymers Revealed by Nonequilibrium Molecular Dynamics Simulations, PX Xu and JP Lin and LS Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 28194-28203 (2017). (DOI: 10.1021/acs.jpcc.7b10455) (abstract)
Insights on the Role of Many-Body Polarization Effects in the Wetting of Graphitic Surfaces by Water, RP Misra and D Blankschtein, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 28166-28179 (2017). (DOI: 10.1021/acs.jpcc.7b08891) (abstract)
Electropumping of Water in Functionalized Carbon Nanotubes Using Rotating Electric Fields, D Ostler and SK Kannam and PJ Daivis and F Frascoli and BD Todd, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 28158-28165 (2017). (DOI: 10.1021/acs.jpcc.7b08326) (abstract)
Multiparameter and Parallel Optimization of ReaxFF Reactive Force Field for Modeling the Atomic Layer Deposition of Copper, X Hu and J Schuster and SE Schulz, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 28077-28089 (2017). (DOI: 10.1021/acs.jpcc.7b09948) (abstract)
Atomistic study of the solid state inside graphene nanobubbles, E Iakovlev and P Zhilyaev and I Akhatov, SCIENTIFIC REPORTS, 7, 17906 (2017). (DOI: 10.1038/s41598-017-18226-9) (abstract)
Ion Pairing and Diffusion in Magnesium Electrolytes Based on Magnesium Borohydride, D Samuel and C Steinhauser and JG Smith and A Kaufman and MD Radin and J Naruse and H Hiramatsu and DJ Siegel, ACS APPLIED MATERIALS & INTERFACES, 9, 43755-43766 (2017). (DOI: 10.1021/acsami.7b15547) (abstract)
Mechanism of ion adsorption to aqueous interfaces: Graphene/water vs. air/water, DL McCaffrey and SC Nguyen and SJ Cox and H Weller and AP Alivisatos and PL Geissler and RJ Saykally, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, 13369-13373 (2017). (DOI: 10.1073/pnas.1702760114) (abstract)
X-ray studies of nanoporous gold: Powder diffraction by large crystals with small holes, M Graf and BND Ngo and J Weissmuller and J Markmann, PHYSICAL REVIEW MATERIALS, 1, 076003 (2017). (DOI: 10.1103/PhysRevMaterials.1.076003) (abstract)
Effective electrostatic interactions in colloid-nanoparticle mixtures, AR Denton, PHYSICAL REVIEW E, 96, 062610 (2017). (DOI: 10.1103/PhysRevE.96.062610) (abstract)
Atomic-level wear behavior of sliding between silica (010) surfaces, M Wang and FL Duan, APPLIED SURFACE SCIENCE, 425, 1168-1175 (2017). (DOI: 10.1016/j.apsusc.2017.07.055) (abstract)
Hard particle effect on surface generation in nano-cutting, FF Xu and FZ Fang and XD Zhang, APPLIED SURFACE SCIENCE, 425, 1020-1027 (2017). (DOI: 10.1016/j.apsusc.2017.07.089) (abstract)
An investigation of the adsorption of potassium stearate molecules on diamond-like carbon substrate using molecular dynamics simulation, SS Guo and YZ Cao and JJ Zhang and L Gu and CW Zhang and ZQ Xu and T Sun, APPLIED SURFACE SCIENCE, 425, 384-392 (2017). (DOI: 10.1016/j.apsusc.2017.06.253) (abstract)
Twinning-governed plastic deformation in a thin film of body-centred cubic nanocrystalline ternary alloys at low temperature, J Li and QH Fang and B Liu and Y Liu and C Jiang, JOURNAL OF ALLOYS AND COMPOUNDS, 727, 69-79 (2017). (DOI: 10.1016/j.jallcom.2017.08.115) (abstract)
Structure and transport at grain boundaries in polycrystalline olivine: An atomic-scale perspective, B Mantisi and N Sator and B Guillot, GEOCHIMICA ET COSMOCHIMICA ACTA, 219, 160-176 (2017). (DOI: 10.1016/j.gca.2017.09.026) (abstract)
Diameter-dependent elastic properties of carbon nanotube-polymer composites: Emergence of size effects from atomistic-scale simulations, M Malagu and M Goudarzi and A Lyulin and E Benvenuti and A Simone, COMPOSITES PART B-ENGINEERING, 131, 260-281 (2017). (DOI: 10.1016/j.compositesb.2017.07.029) (abstract)
Molecular dynamics simulations on adhesion of epoxy-silica interface in salt environment, YL Yaphary and ZC Yu and RHW Lam and D Hui and D Lau, COMPOSITES PART B-ENGINEERING, 131, 165-172 (2017). (DOI: 10.1016/j.compositesb.2017.07.038) (abstract)
Effect of orientation of prismatic dislocation loops on interaction with free surfaces in BCC iron, J Fikar and R Groger and R Schaublin, JOURNAL OF NUCLEAR MATERIALS, 497, 161-165 (2017). (DOI: 10.1016/j.jnucmat.2017.07.032) (abstract)
Computational study of precision nitrogen doping on graphene nanoribbon edges, Y Dong and MT Gahl and C Zhang and J Lin, NANOTECHNOLOGY, 28, 505602 (2017). (DOI: 10.1088/1361-6528/aa9727) (abstract)
Thinning Approximation for Two-Dimensional Scattering Patterns from Coarse-Grained Polymer Melts under Shear Flow, K Hagita and T Murashima and H Takano and T Kawakatsu, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 86, 124803 (2017). (DOI: 10.7566/JPSJ.86.124803) (abstract)
MD-based design of SiC/graphene nanocomposites towards better mechanical performance, M Barfmal and A Montazeri, CERAMICS INTERNATIONAL, 43, 17167-17173 (2017). (DOI: 10.1016/j.ceramint.2017.09.140) (abstract)
Molecular dynamics simulations for responses of nano twinned diamond films under nanoindentation, C Huang and XH Peng and B Yang and YB Zhao and HG Xiang and X Chen and QB Li and T Fu, CERAMICS INTERNATIONAL, 43, 16888-16894 (2017). (DOI: 10.1016/j.ceramint.2017.09.089) (abstract)
Glass-Like Through-Plane Thermal Conductivity Induced by Oxygen Vacancies in Nanoscale Epitaxial La0.5Sr0.5CoO3-delta, XW Wu and J Walter and TL Feng and J Zhu and H Zheng and JF Mitchell and N Biskup and M Varela and XL Ruan and C Leighton and XJ Wang, ADVANCED FUNCTIONAL MATERIALS, 27, 1704233 (2017). (DOI: 10.1002/adfm.201704233) (abstract)
Prediction of Mechanical Twinning in Magnesium Silicate Post- Perovskite, P Carrez and AM Goryaeva and P Cordier, SCIENTIFIC REPORTS, 7, 17640 (2017). (DOI: 10.1038/s41598-017-18018-1) (abstract)
Structuring polymer gels via catalytic reactions, V Hugouvieux and W Kob, SOFT MATTER, 13, 8706-8716 (2017). (DOI: 10.1039/c7sm01814b) (abstract)
Joint experimental and theoretical studies of the surprising stability of the aryl pentazole upon noncovalent binding to beta-cyclodextrin, YZ Yang and XF Liu and RB Zhang and SP Pang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 31236-31244 (2017). (DOI: 10.1039/c7cp05783k) (abstract)
Chiral expression from molecular to macroscopic level via pH modulation in terbium coordination polymers, J Huang and HM Ding and Y Xu and D Zeng and H Zhu and DM Zang and SS Bao and YQ Ma and LM Zheng, NATURE COMMUNICATIONS, 8, 2131 (2017). (DOI: 10.1038/s41467-017-02260-2) (abstract)
Controlling states of water droplets on nanostructured surfaces by design, CQ Zhu and YR Gao and YY Huang and H Li and S Meng and JS Francisco and XC Zeng, NANOSCALE, 9, 18240-18245 (2017). (DOI: 10.1039/c7nr06896d) (abstract)
Machine learnt bond order potential to model metal-organic (Co-C) heterostructures, B Narayanan and H Chan and A Kinaci and FG Sen and SK Gray and MKY Chan and SKRS Sankaranarayanan, NANOSCALE, 9, 18229-18239 (2017). (DOI: 10.1039/c7nr06038f) (abstract)
Wrinkling formation in simply-supported graphenes under tension and compression loadings, C Androulidakis and EN Koukaras and MGP Carbone and M Hadjinicolaou and C Galiotis, NANOSCALE, 9, 18180-18188 (2017). (DOI: 10.1039/c7nr06463b) (abstract)
Molecular modeling of the microstructure evolution during carbon fiber processing, S Desai and CY Li and TT Shen and A Strachan, JOURNAL OF CHEMICAL PHYSICS, 147, 224705 (2017). (DOI: 10.1063/1.5000911) (abstract)
Ordering nanoparticles with polymer brushes, SF Cheng and MJ Stevens and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 147, 224901 (2017). (DOI: 10.1063/1.5006048) (abstract)
Atomistic simulations of carbon diffusion and segregation in liquid silicon, JP Luo and A Alateeqi and LJ Liu and T Sinno, JOURNAL OF APPLIED PHYSICS, 122, 225705 (2017). (DOI: 10.1063/1.5006944) (abstract)
Molecular dynamics simulations of surface oxidation and of surface slip irreversibility under fatigue in oxygen environment, ZX Fan and OH Duparc and M Sauzay and B Diawara and ACT van Duin, JOURNAL OF MATERIALS RESEARCH, 32, 4327-4341 (2017). (DOI: 10.1557/jmr.2017.400) (abstract)
General application of Tolman's concept of activation energy, H Rafatijo and DL Thompson, JOURNAL OF CHEMICAL PHYSICS, 147, 224111 (2017). (DOI: 10.1063/1.5009751) (abstract)
Cholesteric and screw-like nematic phases in systems of helical particles, G Cinacchi and A Ferrarini and A Giacometti and HB Kolli, JOURNAL OF CHEMICAL PHYSICS, 147, 224903 (2017). (DOI: 10.1063/1.4996610) (abstract)
Molecular dynamics simulations of concentration- dependent defect production in Fe-Cr and Fe-Cu alloys, YX Zhang and D Schwen and XM Bai, JOURNAL OF APPLIED PHYSICS, 122, 225902 (2017). (DOI: 10.1063/1.5008757) (abstract)
Local environments of atomic clusters and the effect on dynamics in CuZr metallic glass-forming liquids, FX Li and MZ Li, JOURNAL OF APPLIED PHYSICS, 122, 225103 (2017). (DOI: 10.1063/1.5004262) (abstract)
Shock wave propagation and spall failure of nanocrystalline Cu/Ta alloys: Effect of Ta in solid-solution, J Chen and MA Tschopp and AM Dongare, JOURNAL OF APPLIED PHYSICS, 122, 225901 (2017). (DOI: 10.1063/1.5001761) (abstract)
Stability and thermal behavior of molybdenum disulfide nanotubes: Nonequilibrium molecular dynamics simulation using REBO potential, Z Ahadi and MS Lakmehsari and SK Singh and J Davoodi, JOURNAL OF APPLIED PHYSICS, 122, 224303 (2017). (DOI: 10.1063/1.5001383) (abstract)
Linking morphology to thermal conductivity in PEDOT: an atomistic investigation, C Genovese and A Antidormi and R Dettori and C Caddeo and A Mattoni and L Colombo and C Melis, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 494002 (2017). (DOI: 10.1088/1361-6463/aa9467) (abstract)
Efficient approach to compute melting properties fully from ab initio with application to Cu, LF Zhu and B Grabowski and J Neugebauer, PHYSICAL REVIEW B, 96, 224202 (2017). (DOI: 10.1103/PhysRevB.96.224202) (abstract)
Atomic-resolution three-dimensional hydration structures on a heterogeneously charged surface, K Umeda and L Zivanovic and K Kobayashi and J Ritala and H Kominami and P Spijker and AS Foster and H Yamada, NATURE COMMUNICATIONS, 8, 2111 (2017). (DOI: 10.1038/s41467-017-01896-4) (abstract)
Driven Translocation of Linked Ring Polymers through a Pore, M Caraglio and E Orlandini and SG Whittington, MACROMOLECULES, 50, 9437-9444 (2017). (DOI: 10.1021/acs.macromol.7b02023) (abstract)
Quantifying the Fracture Behavior of Brittle and Ductile Thin Films of Semiconducting Polymers, MA Alkhadra and SE Root and KM Hilby and D Rodriquez and F Sugiyama and DJ Lipomi, CHEMISTRY OF MATERIALS, 29, 10139-10149 (2017). (DOI: 10.1021/acs.chemmater.7b03922) (abstract)
Atomistic Simulation for Local Atomic Structures of Amorphous Ni-P Alloys with Near-Eutectic Compositions, C Peng and Y Li and YH Deng and P Peng, ACTA METALLURGICA SINICA, 53, 1659-1668 (2017). (DOI: 10.11900/0412.1961.2017.00185) (abstract)
Nanocrystalline nickel-graphene nanoplatelets composite: Superior mechanical properties and mechanics of properties enhancement at the atomistic level, F Yazdandoost and AY Boroujeni and R Mirzaeifar, PHYSICAL REVIEW MATERIALS, 1, 076001 (2017). (DOI: 10.1103/PhysRevMaterials.1.076001) (abstract)
Atomistic Origins of Ductility Enhancement in Metal Oxide Coated Silicon Nanowires for Li-Ion Battery Anodes, A Gao and S Mukherjee and I Srivastava and M Daly and CV Singh, ADVANCED MATERIALS INTERFACES, 4, 1700920 (2017). (DOI: 10.1002/admi.201700920) (abstract)
Macroscopic chiral symmetry breaking in monolayers of achiral nonconvex platelets, N Pakalidou and DL Cheung and AJ Masters and C Avendano, SOFT MATTER, 13, 8618-8624 (2017). (DOI: 10.1039/c7sm01840a) (abstract)
Simulational insights into the mechanical response of prestretched double network filled elastomers, WH Wang and ZY Zhang and T Davris and J Liu and YY Gao and LQ Zhang and AV Lyulin, SOFT MATTER, 13, 8597-8608 (2017). (DOI: 10.1039/c7sm01794d) (abstract)
Assessing numerical methods for molecular and particle simulation, XC Shang and M Kroger and B Leimkuhler, SOFT MATTER, 13, 8565-8578 (2017). (DOI: 10.1039/c7sm01526g) (abstract)
Hydrogen bond directed surface dynamics at tactic poly(methyl methacrylate)/water interface, KC Jha and S Bekele and A Dhinojwala and M Tsige, SOFT MATTER, 13, 8556-8564 (2017). (DOI: 10.1039/c7sm01959a) (abstract)
Self-assembly in densely grafted macromolecules with amphiphilic monomer units: diagram of states, AA Lazutin and VV Vasilevskaya and AR Khokhlov, SOFT MATTER, 13, 8525-8533 (2017). (DOI: 10.1039/c7sm01560g) (abstract)
Topological structure and mechanics of glassy polymer networks, RM Elder and TW Sirk, SOFT MATTER, 13, 8392-8401 (2017). (DOI: 10.1039/c7sm01695f) (abstract)
Atomistic potential for graphene and other sp(2) carbon systems, ZG Fthenakis and G Kalosakas and GD Chatzidakis and C Galiotis and K Papagelis and NN Lathiotakis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 30925-30932 (2017). (DOI: 10.1039/c7cp06362h) (abstract)
CO2 activating hydrocarbon transport across nanopore throat: insights from molecular dynamics simulation, YG Yan and ZH Dong and YN Zhang and P Wang and TM Fang and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 30439-30444 (2017). (DOI: 10.1039/c7cp05759h) (abstract)
Crystal genes in a marginal glass-forming system of Ni50Zr50, TQ Wen and L Tang and Y Sun and KM Ho and CZ Wang and N Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 30429-30438 (2017). (DOI: 10.1039/c7cp05976k) (abstract)
Molecular dynamics simulation of thermotropic bolaamphiphiles with a swallow-tail lateral chain: formation of cubic network phases, YY Sun and P Padmanabhan and M Misra and FA Escobedo, SOFT MATTER, 13, 8542-8555 (2017). (DOI: 10.1039/c7sm01819c) (abstract)
Molecular Recognition of Ice by Fully Flexible Molecules, PM Naullage and L Lupi and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 26949-26957 (2017). (DOI: 10.1021/acs.jpcc.7b10265) (abstract)
Many-Body Coarse-Grained Interactions Using Gaussian Approximation Potentials, ST John and G Csanyi, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 10934-10949 (2017). (DOI: 10.1021/acs.jpcb.7b09636) (abstract)
Removal of Pb(II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study, A Kommu and V Velachi and M Natalia and DS Cordeiro and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 9320-9329 (2017). (DOI: 10.1021/acs.jpca.7b09766) (abstract)
Atomistic simulations of the equation of state and hybridization of liquid carbon at a temperature of 6000 K in the pressure range of 1-25 GPa, VS Dozhdikov and AY Basharin and PR Levashov and DV Minakov, JOURNAL OF CHEMICAL PHYSICS, 147, 214302 (2017). (DOI: 10.1063/1.4999070) (abstract)
Effects of nanoparticle heating on the structure of a concentrated aqueous salt solution, JO Sindt and AJ Alexander and PJ Camp, JOURNAL OF CHEMICAL PHYSICS, 147, 214506 (2017). (DOI: 10.1063/1.5002002) (abstract)
Brittle to ductile transition of metallic glasses induced by embedding spherical nanovoids, BD Zhu and MS Huang and ZH Li, JOURNAL OF APPLIED PHYSICS, 122, 215108 (2017). (DOI: 10.1063/1.4997281) (abstract)
Structural modification through pressurized sub-T-g annealing of metallic glasses, A Foroughi and H Ashuri and R Tavakoli and M Stoica and D Sopu and J Eckert, JOURNAL OF APPLIED PHYSICS, 122, 215106 (2017). (DOI: 10.1063/1.5004058) (abstract)
Multiscale Simulation Platform Linking Lithium Ion Battery Electrode Fabrication Process with Performance at the Cell Level, AC Ngandjong and A Rucci and M Maiza and G Shukla and J Vazquez-Arenas and AA Franco, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 5966-5972 (2017). (DOI: 10.1021/acs.jpclett.7b02647) (abstract)
Mechanical properties and fracture behaviour of defective phosphorene nanotubes under uniaxial tension, P Liu and QX Pei and W Huang and YW Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 485303 (2017). (DOI: 10.1088/1361-6463/aa8f66) (abstract)
Concurrent La and A-Site Vacancy Doping Modulates the Thermoelectric Response of SrTiO3: Experimental and Computational Evidence, F Azough and SS Jackson and D Ekren and R Freer and M Molinari and SR Yeandel and PM Panchmatia and SC Parker and DH Maldonado and DM Kepaptsoglou and QM Ramasse, ACS APPLIED MATERIALS & INTERFACES, 9, 41988-42000 (2017). (DOI: 10.1021/acsami.7b14231) (abstract)
Trefoil-Shaped Outer-Sphere Ion Clusters Mediate Lanthanide(III) Ion Transport with Diglycolamide Ligands, DM Brigham and AS Ivanov and BA Moyer and LH Delmau and VS Bryantsev and RJ Ellis, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 17350-17358 (2017). (DOI: 10.1021/jacs.7b07318) (abstract)
Mechanical properties and dislocation nucleation in nanocrystals with blunt edges, J Amodeo and K Lizoul, MATERIALS & DESIGN, 135, 223-231 (2017). (DOI: 10.1016/j.matdes.2017.09.009) (abstract)
Study of structural, mechanical and thermal properties of theta-Fe3C, o-Fe7C3 and h-Fe7C3 phases using molecular dynamics simulations, PS Ghosh and K Ali and A Vineet and A Voleti and A Arya, JOURNAL OF ALLOYS AND COMPOUNDS, 726, 989-1002 (2017). (DOI: 10.1016/j.jallcom.2017.08.058) (abstract)
Physical aging effects on the dynamic relaxation behavior and mechanical properties of Cu46Zr46Al8 metallic glass, JC Qiao and SD Feng and JM Pelletier and D Crespo and E Pineda and Y Yao, JOURNAL OF ALLOYS AND COMPOUNDS, 726, 195-200 (2017). (DOI: 10.1016/j.jallcom.2017.07.291) (abstract)
Solute softening and defect generation during prismatic slip in magnesium alloys, P Yi and RC Cammarata and ML Falk, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 085001 (2017). (DOI: 10.1088/1361-651X/aa87fc) (abstract)
Crystallization kinetics in AlxCrCoFeNi (0 <= x <= 40) high-entropy alloys, A Sharma and SA Deshmukh and PK Liaw and G Balasubramanian, SCRIPTA MATERIALIA, 141, 54-57 (2017). (DOI: 10.1016/j.scriptamat.2017.07.024) (abstract)
Effect of loading direction and defects on the strength and fracture behavior of biphenylene based graphene monolayer, N Yedla and P Gupta and TY Ng and KR Geethalakshmi, MATERIALS CHEMISTRY AND PHYSICS, 202, 127-135 (2017). (DOI: 10.1016/j.matchemphys.2017.09.016) (abstract)
Thermodynamics of the melting process in Au nano-clusters: Phenomenology, energy, entropy and quasi-chemical modeling, DS Bertoldi and EN Millan and AF Guillermet, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 111, 286-293 (2017). (DOI: 10.1016/j.jpcs.2017.08.010) (abstract)
Helium bubbles aggravated defects production in self-irradiated copper, FC Wu and YB Zhu and Q Wu and XZ Li and P Wang and HA Wu, JOURNAL OF NUCLEAR MATERIALS, 496, 265-273 (2017). (DOI: 10.1016/j.jnucmat.2017.09.042) (abstract)
Bubble evolution in Kr-irradiated UO2 during annealing, L He and XM Bai and J Pakarinen and BJ Jaques and J Gan and AT Nelson and A El-Azab and TR Allen, JOURNAL OF NUCLEAR MATERIALS, 496, 242-250 (2017). (DOI: 10.1016/j.jnucmat.2017.09.036) (abstract)
Molecular dynamics analysis on axial buckling of functionalized carbon nanotubes in thermal environment, F Mehralian and YT Beni, JOURNAL OF MOLECULAR MODELING, 23, 330 (2017). (DOI: 10.1007/s00894-017-3505-7) (abstract)
Identifying deformation mechanisms in molecular dynamics simulations of laser shocked matter, TG White and A Tikku and MFA Silva and G Gregori and A Higginbotham and DE Eakins, JOURNAL OF COMPUTATIONAL PHYSICS, 350, 16-24 (2017). (DOI: 10.1016/j.jcp.2017.08.040) (abstract)
A molecular dynamics approach of the role of carbon nanotube diameter on thermal interfacial resistance through vibrational mismatch analysis, A Sarode and Z Ahmed and P Basarkar and A Bhargav and D Banerjee, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 122, 33-38 (2017). (DOI: 10.1016/j.ijthermalsci.2017.08.011) (abstract)
Molecular dynamics study of octane condensation coefficient at room temperature, EK Iskrenova and SS Patnaik, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 115, 474-481 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.07.064) (abstract)
Dislocation dynamics in Al0.1CoCrFeNi high-entropy alloy under tensile loading, A Sharma and G Balasubramanian, INTERMETALLICS, 91, 31-34 (2017). (DOI: 10.1016/j.intermet.2017.08.004) (abstract)
Anisotropy of contact networks in granular media and its influence on mobilised internal friction, A Sufian and AR Russell and AJ Whittle, GEOTECHNIQUE, 67, 1067-1080 (2017). (DOI: 10.1680/jgeot.16.P.170) (abstract)
A highly scalable particle tracking algorithm using partitioned global address space (PGAS) programming for extreme-scale turbulence simulations, D Buaria and PK Yeung, COMPUTER PHYSICS COMMUNICATIONS, 221, 246-258 (2017). (DOI: 10.1016/j.cpc.2017.08.022) (abstract)
Creation of models and parametrization of a classical force field for amorphous Al2O3/water interfaces based on Density Functional Theory, S Lid and S Koppen and LC Ciacchi, COMPUTATIONAL MATERIALS SCIENCE, 140, 307-314 (2017). (DOI: 10.1016/j.commatsci.2017.09.003) (abstract)
CO2/N-2 separation via multilayer nanoslit graphene oxide membranes: Molecular dynamics simulation study, P Wang and W Li and CC Du and X Zheng and XL Sun and YG Yan and J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 140, 284-289 (2017). (DOI: 10.1016/j.commatsci.2017.09.010) (abstract)
Influence of structural Al and Si vacancies on the interaction of kaolinite basal surfaces with alkali cations: A molecular dynamics study, ZN Khorshidi and XL Tan and Q Liu and P Choi, COMPUTATIONAL MATERIALS SCIENCE, 140, 267-274 (2017). (DOI: 10.1016/j.commatsci.2017.09.004) (abstract)
Slower icosahedral cluster rejuvenation drives the brittle-to-ductile transition in nanoscale metallic glasses, JG Yu and MC Wangy and SC Lin, COMPUTATIONAL MATERIALS SCIENCE, 140, 235-243 (2017). (DOI: 10.1016/j.commatsci.2017.08.038) (abstract)
Modeling of glycidoxypropyltrimethoxy silane compositions using molecular dynamics simulations, SC Chowdhury and RM Elder and TW Sirk and ACT van Duin and JW Gillespie, COMPUTATIONAL MATERIALS SCIENCE, 140, 82-88 (2017). (DOI: 10.1016/j.commatsci.2017.08.033) (abstract)
Hierarchical-structure induced adjustable deformation of super carbon nanotubes with radial shrinkage up to 66%, X Shi and XQ He and LF Wang and LG Sun, CARBON, 125, 289-298 (2017). (DOI: 10.1016/j.carbon.2017.09.053) (abstract)
Unraveling the influence of grain boundaries on the mechanical properties of polycrystalline carbon nanotubes, AR Alian and SA Meguid and SI Kundalwal, CARBON, 125, 180-188 (2017). (DOI: 10.1016/j.carbon.2017.09.056) (abstract)
Nanoscale dislocation shear loops at static equilibrium and finite temperature, K Dang and L Capolungo and DE Spearot, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 085014 (2017). (DOI: 10.1088/1361-651X/aa9390) (abstract)
Thermal Fluctuations as a Computational Microscope for Studying Crystalline Interfaces: A Mechanistic Perspective, DK Chen and Y Kulkarni, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 84, 121001 (2017). (DOI: 10.1115/1.4037885) (abstract)
Fluid heating in a nano-scale Poiseuille flow: A non-equilibrium molecular dynamics study, F Faraji and A Rajabpour, CURRENT APPLIED PHYSICS, 17, 1646-1654 (2017). (DOI: 10.1016/j.cap.2017.09.008) (abstract)
Buckling Behavior of Carbon Nanotubes Functionalized with Carbene under Physical Adsorption of Polymer Chains: a Molecular Dynamics Study, S Ajori and S Haghighi and R Ansari, BRAZILIAN JOURNAL OF PHYSICS, 47, 606-616 (2017). (DOI: 10.1007/s13538-017-0528-6) (abstract)
Correlating Molecular Structure to the Behavior of Linear Styrene- Butadiene Viscosity Modifiers, US Ramasamy and M Len and A Martini, TRIBOLOGY LETTERS, 65, 147 (2017). (DOI: 10.1007/s11249-017-0926-5) (abstract)
Meeting the Contact-Mechanics Challenge, MH Muser and WB Dapp and R Bugnicourt and P Sainsot and N Lesaffre and TA Lubrecht and BNJ Persson and K Harris and A Bennett and K Schulze and S Rohde and P Ifju and WG Sawyer and T Angelini and HA Esfahani and M Kadkhodaei and S Akbarzadeh and JJ Wu and G Vorlaufer and A Vernes and S Solhjoo and AI Vakis and RL Jackson and Y Xu and J Streator and A Rostami and D Dini and S Medina and G Carbone and F Bottiglione and L Afferrante and J Monti and L Pastewka and MO Robbins and JA Greenwood, TRIBOLOGY LETTERS, 65, 118 (2017). (DOI: 10.1007/s11249-017-0900-2) (abstract)
Reinforcement of nanoglasses by interface strengthening, C Kalcher and O Adjaoud and J Rohrer and A Stukowski and K Albe, SCRIPTA MATERIALIA, 141, 115-119 (2017). (DOI: 10.1016/j.scriptamat.2017.08.004) (abstract)
RUMD: A general purpose molecular dynamics package optimized to utilize GPU hardware down to a few thousand particles, NP Bailey and TS Ingebrigtsen and JS Hansen and AA Veldhorst and L Bohling and CA Lemarchand and AE Olsen and AK Bacher and L Costigliola and UR Pedersen and H Larsen and JC Dyre and TB Schroder, SCIPOST PHYSICS, 3, 038 (2017). (DOI: 10.21468/SciPostPhys.3.6.038) (abstract)
Aggregation-induced emission in lamellar solids of colloidal perovskite quantum wells, J Jagielski and S Kumar and MC Wang and D Scullion and R Lawrence and YT Li and S Yakunin and T Tian and MV Kovalenko and YC Chiu and EJG Santos and SC Lin and CJ Shih, SCIENCE ADVANCES, 3, eaaq0208 (2017). (DOI: 10.1126/sciadv.aaq0208) (abstract)
Computational study of the properties of silicon thin films on graphite, AE Galashev and KA Ivanichkina, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 91, 2448-2452 (2017). (DOI: 10.1134/S003602441712007X) (abstract)
Discrete simulation of granular and particle-fluid flows: from fundamental study to engineering application, W Ge and LM Wang and J Xu and FG Chen and GZ Zhou and LQ Lu and Q Chang and JH Li, REVIEWS IN CHEMICAL ENGINEERING, 33, 551-623 (2017). (DOI: 10.1515/revce-2015-0079) (abstract)
Negative In-Plane Poisson's Ratio for Single Layer Black Phosphorus: An Atomistic Simulation Study, DT Ho and VH Ho and HS Park and SY Kim, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 254, 1700285 (2017). (DOI: 10.1002/pssb.201700285) (abstract)
Supramolecular heterostructures formed by sequential epitaxial deposition of two-dimensional hydrogen-bonded arrays, VV Korolkov and M Baldoni and K Watanabe and T Taniguchi and E Besley and PH Beton, NATURE CHEMISTRY, 9, 1191-1197 (2017). (DOI: 10.1038/NCHEM.2824) (abstract)
Size-dependent melting modes and behaviors of Ag nanoparticles: a molecular dynamics study, TS Liang and DJ Zhou and ZH Wu and PP Shi, NANOTECHNOLOGY, 28, 485704 (2017). (DOI: 10.1088/1361-6528/aa92ac) (abstract)
Ultrafast Bonding of Wafer Scale Vertical Aligned Carbon Nanotubes onto Gold Surface by Induction Heating, XH Song and LP Zhao and JY Wang and YC Qiao, NANOSCIENCE AND NANOTECHNOLOGY LETTERS, 9, 2083-2087 (2017). (DOI: 10.1166/nnl.2017.2552) (abstract)
Role of MOF surface defects on the microscopic structure of MOF/polymer interfaces: A computational study of the ZIF-8/PIMs systems, R Semino and NA Ramsahye and A Ghoufi and G Maurin, MICROPOROUS AND MESOPOROUS MATERIALS, 254, 184-191 (2017). (DOI: 10.1016/j.micromeso.2017.02.031) (abstract)
Metallic glass-based chiral nanolattice: Light weight, auxeticity, and superior mechanical properties, ZD Sha and CM She and GK Xu and QX Pei and ZS Liu and TJ Wang and HJ Gao, MATERIALS TODAY, 20, 569-576 (2017). (DOI: 10.1016/j.mattod.2017.10.001) (abstract)
Mechanical behavior enhancement of defective graphene sheet employing boron nitride coating via atomistic study, AR Setoodeh and H Badjian, MATERIALS RESEARCH EXPRESS, 4, 125019 (2017). (DOI: 10.1088/2053-1591/aa9ac2) (abstract)
Graphene engendered 2-D structural morphology of aluminium atoms: Molecular dynamics simulation study, S Kumar, MATERIALS CHEMISTRY AND PHYSICS, 202, 329-339 (2017). (DOI: 10.1016/j.matchemphys.2017.09.043) (abstract)
First-principles study of new X-graphene and Y-graphene polymorphs generated by the two stage strategy, M Mazdziarz and A Mrozek and W Kus and T Burczynski, MATERIALS CHEMISTRY AND PHYSICS, 202, 7-14 (2017). (DOI: 10.1016/j.matchemphys.2017.08.066) (abstract)
Plastic Deformation of Pressured Metallic Glass, Y Cheng and CX Peng and ZT Zhang and PF Wang and SZ Yuan and L Wang, MATERIALS, 10, 1361 (2017). (DOI: 10.3390/ma10121361) (abstract)
Molecular dynamics simulation on the local density distribution and solvation structure of supercritical CO2 around naphthalene, TJ Yoon and MY Ha and WB Lee and YW Lee, JOURNAL OF SUPERCRITICAL FLUIDS, 130, 364-372 (2017). (DOI: 10.1016/j.supflu.2017.07.012) (abstract)
Dislocation core structures of tungsten with dilute solute hydrogen, YN Wang and QL Li and CL Li and GG Shu and B Xu and W Liu, JOURNAL OF NUCLEAR MATERIALS, 496, 362-366 (2017). (DOI: 10.1016/j.jnucmat.2017.09.019) (abstract)
Line tensions of galena (001) and sphalerite (110) surfaces: A molecular dynamics study, MH Anvari and QX Liu and ZH Xu and P Choi, JOURNAL OF MOLECULAR LIQUIDS, 248, 634-642 (2017). (DOI: 10.1016/j.molliq.2017.10.037) (abstract)
Towards the generalization of membrane structure-property relationship of polyimides and copolyimides: A group contribution study, S Velioglu and SB Tantekin-Ersolmaz and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 543, 233-254 (2017). (DOI: 10.1016/j.memsci.2017.08.042) (abstract)
ChIMES: A Force Matched Potential with Explicit Three-Body Interactions for Molten Carbon, RK Lindsey and LE Fried and N Goldman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 6222-6229 (2017). (DOI: 10.1021/acs.jctc.7b00867) (abstract)
Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex, AO Dohn and EO Jonsson and G Levi and JJ Mortensen and O Lopez-Acevedo and KS Thygesen and KW Jacobsen and J Ulstrup and NE Henriksen and KB Moller and H Jonsson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 6010-6022 (2017). (DOI: 10.1021/acs.jctc.7b00621) (abstract)
Martensitic transformation to monoclinic phase in bulk B2-CuZr, N Amigo and M Sepulveda-Macias and G Gutierrez, INTERMETALLICS, 91, 16-21 (2017). (DOI: 10.1016/j.intermet.2017.08.003) (abstract)
Molecular Dynamics Investigation on Coke Ash Behavior in the High- Temperature Zones of a Blast Furnace: Influence of Alkalis, KJ Li and R Khanna and JL Zhang and M Bouhadja and MM Sun and M Barati and ZJ Liu and CV Singh, ENERGY & FUELS, 31, 13466-13474 (2017). (DOI: 10.1021/acs.energyfuels.7b02795) (abstract)
ms2: A molecular simulation tool for thermodynamic properties, release 3.0, G Rutkai and A Koster and G Guevara-Carrion and T Janzen and M Schappals and CW Glass and M Bernreuther and A Wafai and S Stephan and M Kohns and S Reiser and S Deublein and M Horsch and H Hasse and J Vrabec, COMPUTER PHYSICS COMMUNICATIONS, 221, 343-351 (2017). (DOI: 10.1016/j.cpc.2017.07.025) (abstract)
DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations, A Carreras and A Togo and I Tanaka, COMPUTER PHYSICS COMMUNICATIONS, 221, 221-234 (2017). (DOI: 10.1016/j.cpc.2017.08.017) (abstract)
Mechanical properties and failure behavior of hexagonal boron nitride sheets with nano-cracks, N Li and N Ding and S Qu and L Liu and WM Guo and CML Wu, COMPUTATIONAL MATERIALS SCIENCE, 140, 356-366 (2017). (DOI: 10.1016/j.commatsci.2017.09.011) (abstract)
Effect of high pressure on the formation and evolution of clusters during the rapid solidification of zirconium melts, DD Wen and YH Deng and J Liu and Z Tian and P Peng, COMPUTATIONAL MATERIALS SCIENCE, 140, 275-283 (2017). (DOI: 10.1016/j.commatsci.2017.07.040) (abstract)
Comparison of different interatomic potentials for MD simulations of AlN, HG Xiang and HT Li and XH Peng, COMPUTATIONAL MATERIALS SCIENCE, 140, 113-120 (2017). (DOI: 10.1016/j.commatsci.2017.08.042) (abstract)
cemff: A force field database for cementitious materials including validations, applications and opportunities, RK Mishra and AK Mohamed and D Geissbuhler and H Manzano and T Jamil and R Shahsavari and AG Kalinichev and S Galmarini and L Tao and H Heinz and R Pellenq and ACT van Duin and SC Parker and RJ Flatt and P Bowen, CEMENT AND CONCRETE RESEARCH, 102, 68-89 (2017). (DOI: 10.1016/j.cemconres.2017.09.003) (abstract)
Giant fullerene formation through thermal treatment of fullerene soot, JW Martin and GJ McIntosh and R Arul and RN Oosterbeek and M Kraft and T Sohnel, CARBON, 125, 132-138 (2017). (DOI: 10.1016/j.carbon.2017.09.045) (abstract)
Atomistic simulations of nanoscale crack-vacancy interaction in graphene, MAN Dewapriya and SA Meguid, CARBON, 125, 113-131 (2017). (DOI: 10.1016/j.carbon.2017.09.015) (abstract)
Lateral force modulation by moire superlattice structure: Surfing on periodically undulated graphene sheets, J Liu and S Zhang and QY Li and XQ Feng and ZF Di and C Ye and YL Dong, CARBON, 125, 76-83 (2017). (DOI: 10.1016/j.carbon.2017.09.028) (abstract)
Dissolution of Monocrystalline Silicon Nanomembranes and Their Use as Encapsulation Layers and Electrical Interfaces in Water-Soluble Electronics, YK Lee and KJ Yu and EM Song and AB Farimani and F Vitale and ZQ Xie and Y Yoon and Y Kim and A Richardson and HW Luan and YX Wu and X Xie and TH Lucas and K Crawford and YF Mei and X Feng and YG Huang and B Litt and NR Aluru and L Yin and JA Rogers, ACS NANO, 11, 12562-12572 (2017). (DOI: 10.1021/acsnano.7b06697) (abstract)
Influence of Dielectric Constant on Ionic Transport in Polyether-Based Electrolytes, BK Wheatle and JR Keith and S Mogurampelly and NA Lynd and V Ganesan, ACS MACRO LETTERS, 6, 1362-1367 (2017). (DOI: 10.1021/acsmacrolett.7b00810) (abstract)
Nanoscale deformation and friction characteristics of atomically thin WSe2 and heterostructure using nanoscratch and Raman spectroscopy, P Manimunda and Y Nakanishi and YM Jaques and S Susarla and CF Woellner and S Bhowmick and SAS Asif and DS Galvao and CS Tiwary and PM Ajayan, 2D MATERIALS, 4, 045005 (2017). (DOI: 10.1088/2053-1583/aa8475) (abstract)
Graphene nanoribbons on gold: understanding superlubricity and edge effects, L Gigli and N Manini and A Benassi and E Tosatti and A Vanossi and R Guerra, 2D MATERIALS, 4, 045003 (2017). (DOI: 10.1088/2053-1583/aa7fdf) (abstract)
Modelling the deposition process on the CdTe/CdS interface, M Yu and SD Kenny, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 412, 66-70 (2017). (DOI: 10.1016/j.nimb.2017.09.012) (abstract)
Simulations of micron-scale fracture using atomistic-based boundary element method, XJ Wu and XT Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 085008 (2017). (DOI: 10.1088/1361-651X/aa8fac) (abstract)
ATK-ForceField: a new generation molecular dynamics software package, J Schneider and J Hamaekers and ST Chill and S Smidstrup and J Bulin and R Thesen and A Blom and K Stokbro, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 085007 (2017). (DOI: 10.1088/1361-651X/aa8ff0) (abstract)
Directional dependence of the threshold displacement energies in metal oxides, BJ Cowen and MS El-Genk, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 085009 (2017). (DOI: 10.1088/1361-651X/aa9193) (abstract)
Deformation behaviors of three-dimensional graphene honeycombs under out-of-plane compression: Atomistic simulations and predictive modeling, FC Meng and C Chen and DY Hu and J Song, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 109, 241-251 (2017). (DOI: 10.1016/j.jmps.2017.09.003) (abstract)
A cohesive-frictional force field (CFFF) for colloidal calcium- silicate-hydrates, SD Palkovic and S Yip and O Buyukozturk, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 109, 160-177 (2017). (DOI: 10.1016/j.jmps.2017.08.012) (abstract)
Multi-scale modeling of thermal conductivity of SiC-reinforced aluminum metal matrix composite, XY Dong and YC Shin, JOURNAL OF COMPOSITE MATERIALS, 51, 3941-3953 (2017). (DOI: 10.1177/0021998317695873) (abstract)
From cellulose to kerogen: molecular simulation of a geological process, L Atmani and C Bichara and RJM Pellenq and H Van Damme and ACT van Duin and Z Raza and LA Truflandier and A Obliger and PG Kralert and FJ Ulm and JM Leyssale, CHEMICAL SCIENCE, 8, 8325-8335 (2017). (DOI: 10.1039/c7sc03466k) (abstract)
Quantifying adhesion of ultra-thin multi-layer DLC coatings to Ni and Si substrates using shear, tension, and nanoscratch molecular dynamics simulations, MR Price and B Raeymaekers, ACTA MATERIALIA, 141, 317-326 (2017). (DOI: 10.1016/j.actamat.2017.09.031) (abstract)
Interface-controlled creep in metallic glass composites, C Kalcher and T Brink and J Rohrer and A Stukowski and K Albe, ACTA MATERIALIA, 141, 251-260 (2017). (DOI: 10.1016/j.actamat.2017.08.058) (abstract)
Nanoscale origin of the thermo-mechanical behavior of clays, L Brochard and T Honorio and M Vandamme and M Bornert and M Peigney, ACTA GEOTECHNICA, 12, 1261-1279 (2017). (DOI: 10.1007/s11440-017-0596-3) (abstract)
An atomistic study of the deformation behavior of tungsten nanowires, SZ Xu and YQ Su and DK Chen and LL Li, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 123, 788 (2017). (DOI: 10.1007/s00339-017-1414-3) (abstract)
Structural responses of metallic glasses under neutron irradiation, L Yang and HY Li and PW Wang and SY Wu and GQ Guo and B Liao and QL Guo and XQ Fan and P Huang and HB Lou and FM Guo and QS Zeng and T Sun and Y Ren and LY Chen, SCIENTIFIC REPORTS, 7, 16739 (2017). (DOI: 10.1038/s41598-017-17099-2) (abstract)
A method to perform modulated structure studies using the program ZMC, EJ Chan and DJ Goossens, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 50, 1834-1843 (2017). (DOI: 10.1107/S1600576717015023) (abstract)
Interface structure and contact melting in AgCu eutectic. A molecular dynamics study, O Bystrenko and V Kartuzov, MATERIALS RESEARCH EXPRESS, 4, 126503 (2017). (DOI: 10.1088/2053-1591/aa9b63) (abstract)
Effect of Nematic Ordering on the Elasticity and Yielding in Disordered Polymeric Solids, A Giuntoli and N Calonaci and S Bernini and D Leporini, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1760-1769 (2017). (DOI: 10.1002/polb.24425) (abstract)
Influence of Side Chain Linker Length on Ion-Transport Properties of Polymeric Ionic Liquids, JR Keith and S Mogurampelly and BK Wheatle and V Ganesan, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1718-1723 (2017). (DOI: 10.1002/polb.24440) (abstract)
Molecular dynamics study of plastic deformation mechanism in Cu/Ag multilayers, YY Tian and J Li and ZY Hu and ZP Wang and QH Fang, CHINESE PHYSICS B, 26, 126802 (2017). (DOI: 10.1088/1674-1056/26/12/126802) (abstract)
Control of electro-osmotic flow by mixed polymer brushes: Molecular dynamics simulations, G Yan and QQ Cao and JT Xin and F Luo and LQ Zhu, POLYMER ENGINEERING AND SCIENCE, 57, 1293-1300 (2017). (DOI: 10.1002/pen.24510) (abstract)
Void-shape effects on strength properties of nanoporous materials, S Brach and S Cherubini and D Kondo and G Vairo, MECHANICS RESEARCH COMMUNICATIONS, 86, 11-17 (2017). (DOI: 10.1016/j.mechrescom.2017.10.009) (abstract)
Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pt-M (M = Al, Co, Cu, Mo, Ni, Ti, V) binary systems, JS Kim and D Seol and J Ji and HS Jang and Y Kim and BJ Lee, CALPHAD- COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 59, 131-141 (2017). (DOI: 10.1016/j.calphad.2017.09.005) (abstract)
Dislocation and Structural Studies at Metal-Metallic Glass Interface at Low Temperature, P Gupta and N Yedla, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 26, 5694-5704 (2017). (DOI: 10.1007/s11665-017-3026-7) (abstract)
Elastic crack propagation model for crystalline solids using a self- consistent coupled atomistic-continuum framework, S Ghosh and JX Zhang, INTERNATIONAL JOURNAL OF FRACTURE, 208, 171-189 (2017). (DOI: 10.1007/s10704-017-0232-0) (abstract)
Molecular Insights into Early Nuclei and Interfacial Mismatch during Vapor Deposition of Hybrid Perovskites on Titanium Dioxide Substrate, JF Wang and LL Zhao and MC Wang and SC Lin, CRYSTAL GROWTH & DESIGN, 17, 6201-6211 (2017). (DOI: 10.1021/acs.cgd.7b00626) (abstract)
Dislocations penetrating an Al/Si interface, ZB Zhang and HM Urbassek, AIP ADVANCES, 7, 125119 (2017). (DOI: 10.1063/1.5008886) (abstract)
Phonon optimized interatomic potential for aluminum, MG Muraleedharan and A Rohskopf and V Yang and A Henry, AIP ADVANCES, 7, 125022 (2017). (DOI: 10.1063/1.5003158) (abstract)
Atomistic simulations of nanocrystalline U-0.5Th0.5O2 solid solution under uniaxial tension, HX Xiao and XM Wang and CS Long and XF Tian and H Wang, NUCLEAR ENGINEERING AND TECHNOLOGY, 49, 1733-1739 (2017). (DOI: 10.1016/j.net.2017.07.024) (abstract)
Conditional Reversible Work Coarse-Grained Models of Molecular Liquids with Coulomb Electrostatics - A Proof of Concept Study on Weakly Polar Organic Molecules, G Deichmann and NFA van der Vegt, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 6158-6166 (2017). (DOI: 10.1021/acs.jctc.7b00611) (abstract)
Anomalous characteristics of pore formation in Graphene induced by Si- nanoparticle bombardment, JH Park and R Murugesan and J Lee and NR Aluru, MRS COMMUNICATIONS, 7, 840-847 (2017). (DOI: 10.1557/mrc.2017.123) (abstract)
Learning the deformation mechanism of poly(vinylidine fluoride-co- chlorotrifluoroethylene): an insight into strain-induced microstructure evolution via molecular dynamics, LY Wang and J Ma and XD He and H Ke and J Liu and CY Zhang, JOURNAL OF MOLECULAR MODELING, 23, 361 (2017). (DOI: 10.1007/s00894-017-3529-z) (abstract)
Frequency-dependent hydrodynamic interaction between two solid spheres, G Jung and F Schmid, PHYSICS OF FLUIDS, 29, 126101 (2017). (DOI: 10.1063/1.5001565) (abstract)
Temperature dependence of dynamic and mechanical properties in poly (acrylic acid)/graphene oxide nanocomposites, G Kritikos and K Karatasos, MATERIALS TODAY COMMUNICATIONS, 13, 359-366 (2017). (DOI: 10.1016/j.mtcomm.2017.11.006) (abstract)
Wrinkle-Free Single-Crystal Graphene Wafer Grown on Strain-Engineered Substrates, B Deng and ZQ Pang and SL Chen and X Li and CX Meng and JY Li and MX Liu and JX Wu and Y Qi and WH Dang and H Yang and YF Zhang and J Zhang and N Kang and HQ Xu and Q Fu and XH Qiu and P Gao and YJ Wei and ZF Liu and HL Peng, ACS NANO, 11, 12337-12345 (2017). (DOI: 10.1021/acsnano.7b06196) (abstract)
Thermal Transport in Soft PAAm Hydrogels, N Tang and Z Peng and RL Guo and M An and XD Chen and XB Li and N Yang and JF Zang, POLYMERS, 9, 688 (2017). (DOI: 10.3390/polym9120688) (abstract)
Tensile deformation of semi-crystalline polymers by molecular dynamics simulation, SW Deng, IRANIAN POLYMER JOURNAL, 26, 903-911 (2017). (DOI: 10.1007/s13726-017-0577-2) (abstract)
Effect of water content on the thermal degradation of amorphous polyamide 6,6: A collective variable-driven hyperdynamics study, B Arash and BJ Thijsse and A Pecenko and A Simone, POLYMER DEGRADATION AND STABILITY, 146, 260-266 (2017). (DOI: 10.1016/j.polymdegradstab.2017.10.019) (abstract)
A molecular-dynamics study of the tensile deformation and fracture behavior of nanostructured lithium aluminum oxide, Y Yu and YH Shen and GD Zhao and XL Zheng, EPL, 120, 56002 (2017). (DOI: 10.1209/0295-5075/120/56002) (abstract)
Oil removing properties of exfoliated graphite in actual produced water treatment, K Takeuchi and H Kitazawa and M Fujishige and N Akuzawa and J Ortiz-Medina and A Morelos-Gomez and R Cruz-Silva and T Araki and T Hayashi and M Endo, JOURNAL OF WATER PROCESS ENGINEERING, 20, 226-231 (2017). (DOI: 10.1016/j.jwpe.2017.11.009) (abstract)
Segregation-affected yielding and stability in nanotwinned silver by microalloying, X Ke and F Sansoz, PHYSICAL REVIEW MATERIALS, 1, 063604 (2017). (DOI: 10.1103/PhysRevMaterials.1.063604) (abstract)
Hydrophobic Solvation of Gases (CO2, CH4, H-2, Noble Gases) in Clay Interlayer Nanopores, G Gadikota and B Dazas and G Rother and MC Cheshire and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 26539-26550 (2017). (DOI: 10.1021/acs.jpcc.7b09768) (abstract)
Swelling Pressure in Systems with Na-Montmorillonite and Neutral Surfaces: A Molecular Dynamics Study, YW Hsiao and M Hedstrom, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 26414-26423 (2017). (DOI: 10.1021/acs.jpcc.7b09496) (abstract)
Reaction Mechanism of Area-Selective Atomic Layer Deposition for Al2O3 Nanopatterns, S Seo and BC Yeo and SS Han and CM Yoon and JY Yang and J Yoon and C Yoo and HJ Kim and YB Lee and SJ Lee and JM Myoung and HBR Lee and WH Kim and IK Oh and H Kim, ACS APPLIED MATERIALS & INTERFACES, 9, 41607-41617 (2017). (DOI: 10.1021/acsami.7b13365) (abstract)
Tuning thermal conductance of CNT interface junction via stretching and atomic bonding, DM Liao and W Chen and JC Zhang and YN Yue, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 475302 (2017). (DOI: 10.1088/1361-6463/aa8ff8) (abstract)
Microscopic Marangoni Flows Cannot Be Predicted on the Basis of Pressure Gradients, YW Liu and R Ganti and HGA Burton and XR Zhang and WC Wang and D Frenkel, PHYSICAL REVIEW LETTERS, 119, 224502 (2017). (DOI: 10.1103/PhysRevLett.119.224502) (abstract)
Molecular rigidity and enthalpy-entropy compensation in DNA melting, F Vargas-Lara and FW Starr and JF Douglas, SOFT MATTER, 13, 8309-8330 (2017). (DOI: 10.1039/c7sm01220a) (abstract)
Intrusion and extrusion of water in hydrophobic nanopores, A Tinti and A Giacomello and Y Grosu and CM Casciola, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, E10266-E10273 (2017). (DOI: 10.1073/pnas.1714796114) (abstract)
Effects of oxidation on the plasmonic properties of aluminum nanoclusters, OA Douglas-Gallardo and GJ Soldano and MM Mariscal and CG Sanchez, NANOSCALE, 9, 17471-17480 (2017). (DOI: 10.1039/c7nr04904h) (abstract)
Water liquid-vapor interface subjected to various electric fields: A molecular dynamics study, M Nikzad and AR Azimian and M Rezaei and S Nikzad, JOURNAL OF CHEMICAL PHYSICS, 147, 204701 (2017). (DOI: 10.1063/1.4985875) (abstract)
Grain Boundary Contributions to Li-Ion Transport in the Solid Electrolyte Li7La3Zr2O12 (LLZO), S Yu and DJ Siegel, CHEMISTRY OF MATERIALS, 29, 9639-9647 (2017). (DOI: 10.1021/acs.chemmater.7b02805) (abstract)
Scaling relations for the interactions between curved graphene sheets in water, S Kumar and P Rama and AS Panwar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 30217-30226 (2017). (DOI: 10.1039/c7cp05005d) (abstract)
Effects of various conditions in cold-welding of copper nanowires: A molecular dynamics study, HJ Zhou and WP Wu and RN Wu and GM Hu and R Xia, JOURNAL OF APPLIED PHYSICS, 122, 204303 (2017). (DOI: 10.1063/1.5004050) (abstract)
Nucleation mechanism of clathrate hydrates of water-soluble guest molecules, RS DeFever and S Sarupria, JOURNAL OF CHEMICAL PHYSICS, 147, 204503 (2017). (DOI: 10.1063/1.4996132) (abstract)
Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes, HV Guzman and C Junghans and K Kremer and T Stuehn, PHYSICAL REVIEW E, 96, 053311 (2017). (DOI: 10.1103/PhysRevE.96.053311) (abstract)
Dirac electrons in Moire superlattice: From two to three dimensions, C Hu and V Michaud-Rioux and XH Kong and H Guo, PHYSICAL REVIEW MATERIALS, 1, 061003 (2017). (DOI: 10.1103/PhysRevMaterials.1.061003) (abstract)
Cr-induced fast vacancy cluster formation and high Ni diffusion in concentrated Ni-Fe-Cr alloys, D Chakraborty and DS Aidhy, JOURNAL OF ALLOYS AND COMPOUNDS, 725, 449-460 (2017). (DOI: 10.1016/j.jallcom.2017.07.140) (abstract)
A high-throughput computing procedure for predicting vapor-liquid equilibria of binary mixtures - Using carbon dioxide and n-alkanes as examples, FL Cao and Z Gong and YZ Wu and H Sun, FLUID PHASE EQUILIBRIA, 452, 58-68 (2017). (DOI: 10.1016/j.fluid.2017.08.021) (abstract)
Mechanical properties of prestrained single-layer black phosphorus: effect of thermal environment, LL Li and J Yang, NANOTECHNOLOGY, 28, 475701 (2017). (DOI: 10.1088/1361-6528/aa8588) (abstract)
Interlayer Coupling Behaviors of Boron Doped Multilayer Graphene, GR Wang and XL Li and YL Wang and ZY Zheng and ZH Dai and XY Qi and LQ Liu and ZH Cheng and ZP Xu and PH Tan and Z Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 26034-26043 (2017). (DOI: 10.1021/acs.jpcc.7b05771) (abstract)
Computational Insight into Calcium-Sulfate Ion Pair Formation, EH Byrne and P Raiteri and JD Gale, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 25956-25966 (2017). (DOI: 10.1021/acs.jpcc.7b09820) (abstract)
Evolution of the pore size distribution in sheared binary glasses, NV Priezjev and MA Makeev, PHYSICAL REVIEW E, 96, 053004 (2017). (DOI: 10.1103/PhysRevE.96.053004) (abstract)
Advanced capabilities for materials modelling with QUANTUM ESPRESSO, P Giannozzi and O Andreussi and T Brumme and O Bunau and MB Nardelli and M Calandra and R Car and C Cavazzoni and D Ceresoli and M Cococcioni and N Colonna and I Carnimeo and A Dal Corso and S de Gironcoli and P Delugas and RA DiStasio and A Ferretti and A Floris and G Fratesi and G Fugallo and R Gebauer and U Gerstmann and F Giustino and T Gorni and J Jia and M Kawamura and HY Ko and A Kokalj and E Kucukbenli and M Lazzeri and M Marsili and N Marzari and F Mauri and NL Nguyen and HV Nguyen and A Otero-de-la-Roza and L Paulatto and S Ponce and D Rocca and R Sabatini and B Santra and M Schlipf and AP Seitsonen and A Smogunov and I Timrov and T Thonhauser and P Umari and N Vast and X Wu and S Baroni, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 465901 (2017). (DOI: 10.1088/1361-648X/aa8f79) (abstract)
Suppressing Nanoscale Wear by Graphene/Graphene Interfacial Contact Architecture: A Molecular Dynamics Study, Q Xu and X Li and J Zhang and YZ Hu and H Wang and TB Ma, ACS APPLIED MATERIALS & INTERFACES, 9, 40959-40968 (2017). (DOI: 10.1021/acsami.7b11133) (abstract)
Complex Phase Behavior and Network Characteristics of Midblock-Solvated Triblock Copolymers as Physically Cross-Linked Soft Materials, S Woloszczuk and MO Tuhin and SR Gade and MA Pasquinelli and M Banaszak and RJ Spontak, ACS APPLIED MATERIALS & INTERFACES, 9, 39940-39944 (2017). (DOI: 10.1021/acsami.7b14298) (abstract)
Size-dependent nanoparticle dynamics in semiflexible ring polymer nanocomposites, XL Zhou and YW Jiang and JM Chen and LL He and LX Zhang, POLYMER, 131, 243-251 (2017). (DOI: 10.1016/j.polymer.2017.10.038) (abstract)
On the formation of potential polymer-nanotube blends by liquid-solid phase separation, H Li and ML Minus, POLYMER, 131, 179-192 (2017). (DOI: 10.1016/j.polymer.2017.10.034) (abstract)
Comparing the Aggregation Free Energy Landscapes of Amyloid Beta(1-42) and Amyloid Beta(1-40), WH Zheng and MY Tsai and PG Wolynes, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 16666-16676 (2017). (DOI: 10.1021/jacs.7b08089) (abstract)
Immature HIV-1 lattice assembly dynamics are regulated by scaffolding from nucleic acid and the plasma membrane, AJ Pak and JMA Grime and P Sengupta and AK Chen and AEP Durumeric and A Srivastava and M Yeager and JAG Briggs and J Lippincott-Schwartz and GA Voth, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, E10056-E10065 (2017). (DOI: 10.1073/pnas.1706600114) (abstract)
Influence of molecular weight on ion-transport properties of polymeric ionic liquids, JR Keith and S Mogurampelly and F Aldukhi and BK Wheatle and V Ganesan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 29134-29145 (2017). (DOI: 10.1039/c7cp05489k) (abstract)
String-like collective motion and diffusion in the interfacial region of ice, XY Wang and XH Tong and H Zhang and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 147, 194508 (2017). (DOI: 10.1063/1.5004177) (abstract)
Isostaticity and the solidification of semiflexible polymer melts, CO Plaza-Rivera and HT Nguyen and RS Hoy, SOFT MATTER, 13, 7948-7952 (2017). (DOI: 10.1039/c7sm01442b) (abstract)
Influence of supporting amorphous carbon film thickness on measured strain variation within a nanoparticle, M Settem and P Rajak and M Islam and S Bhattacharyya, NANOSCALE, 9, 17054-17062 (2017). (DOI: 10.1039/c7nr04334a) (abstract)
Atomistic simulations of contact area and conductance at nanoscale interfaces, XL Hu and A Martini, NANOSCALE, 9, 16852-16857 (2017). (DOI: 10.1039/c7nr05326f) (abstract)
Long-range dipolar order and dispersion forces in polar liquids, QA Besford and AJ Christofferson and MY Liu and I Yarovsky, JOURNAL OF CHEMICAL PHYSICS, 147, 194503 (2017). (DOI: 10.1063/1.5005581) (abstract)
Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations, LA Zepeda-Ruiz and B Sadigh and AA Chernov and T Haxhimali and A Samanta and T Oppelstrup and S Hamel and LX Benedict and JL Belof, JOURNAL OF CHEMICAL PHYSICS, 147, 194704 (2017). (DOI: 10.1063/1.4997595) (abstract)
Simulations of water nano-confined between corrugated planes, J Zubeltzu and E Artacho, JOURNAL OF CHEMICAL PHYSICS, 147, 194509 (2017). (DOI: 10.1063/1.5011468) (abstract)
Correlation between Local Structure Order and Spatial Heterogeneity in a Metallic Glass, F Zhu and A Hirata and P Liu and SX Song and Y Tian and JH Han and T Fujita and MW Chen, PHYSICAL REVIEW LETTERS, 119, 215501 (2017). (DOI: 10.1103/PhysRevLett.119.215501) (abstract)
Orbitals for classical arbitrary anisotropic colloidal potentials, M Girard and TD Nguyen and MO de la Cruz, PHYSICAL REVIEW E, 96, 053309 (2017). (DOI: 10.1103/PhysRevE.96.053309) (abstract)
What Controls Thermo-osmosis? Molecular Simulations Show the Critical Role of Interfacial Hydrodynamics, L Fu and S Merabia and L Joly, PHYSICAL REVIEW LETTERS, 119, 214501 (2017). (DOI: 10.1103/PhysRevLett.119.214501) (abstract)
Extended Tersoff potential for boron nitride: Energetics and elastic properties of pristine and defective h-BN, JH Los and JMH Kroes and K Albe and RM Gordillo and MI Katsnelson and A Fasolino, PHYSICAL REVIEW B, 96, 184108 (2017). (DOI: 10.1103/PhysRevB.96.184108) (abstract)
Accurate thermal conductivities from optimally short molecular dynamics simulations, L Ercole and A Marcolongo and S Baroni, SCIENTIFIC REPORTS, 7, 15835 (2017). (DOI: 10.1038/s41598-017-15843-2) (abstract)
Ultrafast Generation of Unconventional {001} Loops in Si, LA Marques and M Aboy and I Santos and P Lopez and F Cristiano and A La Magna and K Huet and T Tabata and L Pelaz, PHYSICAL REVIEW LETTERS, 119, 205503 (2017). (DOI: 10.1103/PhysRevLett.119.205503) (abstract)
First-principles simulations of heat transport, M Puligheddu and F Gygi and G Galli, PHYSICAL REVIEW MATERIALS, 1, 060802 (2017). (DOI: 10.1103/PhysRevMaterials.1.060802) (abstract)
Adsorption and Self-Assembly of Surfactants on Metal Water Interfaces, XY Ko and S Sharma, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 10364-10370 (2017). (DOI: 10.1021/acs.jpcb.7b09297) (abstract)
Generation of nanoclusters by ultrafast laser ablation of Al: Molecular dynamics study, A Miloshevsky and MC Phillips and SS Harilal and P Dressman and G Miloshevsky, PHYSICAL REVIEW MATERIALS, 1, 063602 (2017). (DOI: 10.1103/PhysRevMaterials.1.063602) (abstract)
Development and Application of a Coarse-Grained Model for PNIPAM by Iterative Boltzmann Inversion and Its Combination with Lattice Boltzmann Hydrodynamics, V Botan and VD Ustach and K Leonhard and R Faller, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 10394-10406 (2017). (DOI: 10.1021/acs.jpcb.7b07818) (abstract)
Collision-Induced Melting in Collisions of Water Ice Nanograins: Strong Deformations and Prevention of Bouncing, ML Nietiadi and P Umstatter and IA Alhafez and Y Rosandi and EM Bringa and HM Urbassek, GEOPHYSICAL RESEARCH LETTERS, 44, 10822-10828 (2017). (DOI: 10.1002/2017GL075395) (abstract)
Thermal recovery mechanisms of UO2 lattices by defect annihilation, SD Gunay, JOURNAL OF ALLOYS AND COMPOUNDS, 724, 841-850 (2017). (DOI: 10.1016/j.jallcom.2017.07.100) (abstract)
Atomistic modeling of metallic thin films by modified embedded atom method, HL Hao and D Lau, APPLIED SURFACE SCIENCE, 422, 1139-1146 (2017). (DOI: 10.1016/j.apsusc.2017.05.011) (abstract)
Size-dependent deformation mechanism transition in titanium nanowires under high strain rate tension, L Chang and CY Zhou and XM Pan and XH He, MATERIALS & DESIGN, 134, 320-330 (2017). (DOI: 10.1016/j.matdes.2017.08.058) (abstract)
Mechanochemical Synthesis of Carbon Nanothread Single Crystals, X Li and M Baldin and T Wang and B Chen and ES Xu and B Vermilyea and VH Crespi and R Hoffmann and JJ Molaison and CA Tulk and M Guthrie and S Sinogeikin and JV Badding, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 16343-16349 (2017). (DOI: 10.1021/jacs.7b09311) (abstract)
On the design of graphene oxide nanosheets membranes for water desalination, S Safaei and R Tavakoli, DESALINATION, 422, 83-90 (2017). (DOI: 10.1016/j.desal.2017.08.013) (abstract)
Evolution of stacking fault tetrahedral and work hardening effect in copper single crystals, HT Liu and XF Zhu and YZ Sun and WK Xie, APPLIED SURFACE SCIENCE, 422, 413-419 (2017). (DOI: 10.1016/j.apsusc.2017.06.059) (abstract)
Anomalous thermal conductance of graphyne under lower temperature, XK Chen and J Liu and D Du and KQ Chen, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 455702 (2017). (DOI: 10.1088/1361-648X/aa8c3e) (abstract)
Thermal and electronic transport characteristics of highly stretchable graphene kirigami, B Mortazavi and A Lherbier and ZY Fan and A Harju and T Rabczuk and JC Charlier, NANOSCALE, 9, 16329-16341 (2017). (DOI: 10.1039/c7nr05231f) (abstract)
Contrasting water adhesion strengths of hydrophobic surfaces engraved with hierarchical grooves: lotus leaf and rose petal effects, ZQ Zhang and MY Ha and J Jang, NANOSCALE, 9, 16200-16204 (2017). (DOI: 10.1039/c7nr05713j) (abstract)
Energy-Renormalization for Achieving Temperature Transferable Coarse- Graining of Polymer Dynamics, WJ Xa and J Song and C Jeong and DD Hsu and FR Phelan and JF Douglas and S Keten, MACROMOLECULES, 50, 8787-8796 (2017). (DOI: 10.1021/acs.macromol.7b01717) (abstract)
Ion transport mechanisms in lamellar phases of salt-doped PS-PEO block copolymer electrolytes, V Sethuraman and S Mogurampelly and V Ganesan, SOFT MATTER, 13, 7793-7803 (2017). (DOI: 10.1039/c7sm01345k) (abstract)
Coarse-grained molecular dynamics studies of the structure and stability of peptide-based drug amphiphile filaments, M Kang and HG Cui and SM Loverde, SOFT MATTER, 13, 7721-7730 (2017). (DOI: 10.1039/c7sm00943g) (abstract)
Stacking Characteristics of Close Packed Materials, CH Loach and GJ Ackland, PHYSICAL REVIEW LETTERS, 119, 205701 (2017). (DOI: 10.1103/PhysRevLett.119.205701) (abstract)
Contribution to viscosity from the structural relaxation via the atomic scale Green-Kubo stress correlation function, VA Levashov, JOURNAL OF CHEMICAL PHYSICS, 147, 184502 (2017). (DOI: 10.1063/1.4991310) (abstract)
Macromolecules with amphiphilic monomer units at interface of two immiscible liquids, AA Glagoleva and VV Vasilevskaya, JOURNAL OF CHEMICAL PHYSICS, 147, 184902 (2017). (DOI: 10.1063/1.5001880) (abstract)
Molecular Simulations of Free and Graphite Capped Polyethylene Films: Estimation of the Interfacial Free Energies, AP Sgouros and GG Vogiatzis and G Kritikos and A Boziki and A Nikolakopoulou and D Liveris and DN Theodorou, MACROMOLECULES, 50, 8827-8844 (2017). (DOI: 10.1021/acs.macromol.7b01808) (abstract)
Adhesion of Phospholipid Bilayers to Hydroxylated Silica: Existence of Nanometer-Thick Water Interlayers, A Vishnyakov and T Li and AV Neimark, LANGMUIR, 33, 13148-13156 (2017). (DOI: 10.1021/acs.langmuir.7b03582) (abstract)
Nanopore electric snapshots of an RNA tertiary folding pathway, XY Zhang and D Zhang and CH Zhao and K Tian and RC Shi and X Du and AJ Burcke and J Wang and SJ Chen and LQ Gu, NATURE COMMUNICATIONS, 8, 1458 (2017). (DOI: 10.1038/s41467-017-01588-z) (abstract)
Force-matched empirical potential for martensitic transitions and plastic deformation in Ti-Nb alloys, RC Ehemann and JW Wilkins, PHYSICAL REVIEW B, 96, 184105 (2017). (DOI: 10.1103/PhysRevB.96.184105) (abstract)
Small-size effect on wrinkle and fracture of monolayer graphene subjected to in-plane shear, JZ Zhao and XM Guo and L Lu, NANOTECHNOLOGY, 28, 455702 (2017). (DOI: 10.1088/1361-6528/aa8f6d) (abstract)
Energy Dissipation and Nonthermal Diffusion on Interstellar Ice Grains, A Fredon and T Lamberts and HM Cuppen, ASTROPHYSICAL JOURNAL, 849, 125 (2017). (DOI: 10.3847/1538-4357/aa8c05) (abstract)
Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering, TA Ho and JA Greathouse and YF Wang and LJ Criscenti, SCIENTIFIC REPORTS, 7, 15286 (2017). (DOI: 10.1038/s41598-017-15639-4) (abstract)
Tuning the onset of ferromagnetism in heterogeneous bimetallic nanoparticles by gas phase doping, M Bohra and P Grammatikopoulos and V Singh and JL Zhao and E Toulkeridou and S Steinhauer and J Kioseoglou and JF Bobo and K Nordlund and F Djurabekova and M Sowwan, PHYSICAL REVIEW MATERIALS, 1, 066001 (2017). (DOI: 10.1103/PhysRevMaterials.1.066001) (abstract)
Atomic-Level Processes of Shear Band Nucleation in Metallic Glasses, D Sopu and A Stukowski and M Stoica and S Scudino, PHYSICAL REVIEW LETTERS, 119, 195503 (2017). (DOI: 10.1103/PhysRevLett.119.195503) (abstract)
Polymorphic regenerated silk fibers assembled through bioinspired spinning, S Ling and Z Qin and C Li and W Huang and DL Kaplan and MJ Buehler, NATURE COMMUNICATIONS, 8, 1387 (2017). (DOI: 10.1038/s41467-017-00613-5) (abstract)
Role of stacking disorder in ice nucleation, L Lupi and A Hudait and B Peters and M Grunwald and RG Mullen and AH Nguyen and V Molinero, NATURE, 551, 218-+ (2017). (DOI: 10.1038/nature24279) (abstract)
Effect of Nanoscale Roughness on Adhesion between Glassy Silica and Polyimides: A Molecular Dynamics Study, SH Lee and RJ Stewart and H Park and S Goyal and V Botu and H Kim and K Min and E Cho and AR Rammohan and JC Mauro, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 24648-24656 (2017). (DOI: 10.1021/acs.jpcc.7b08361) (abstract)
Stress-Mediated Enhancement of Ionic Conductivity in Fast-Ion Conductors, AK Sagotra and C Cazorla, ACS APPLIED MATERIALS & INTERFACES, 9, 38773-38783 (2017). (DOI: 10.1021/acsami.7b11687) (abstract)
Atomistic Representation of Anomalies in the Failure Behaviour of Nanocrystalline Silicene, T Rakib and S Saha and M Motalab and S Mojumder and MM Islam, SCIENTIFIC REPORTS, 7, 14629 (2017). (DOI: 10.1038/s41598-017-15146-6) (abstract)
Glassiness and Heterogeneous Dynamics in Dense Solutions of Ring Polymers, D Michieletto and N Nahali and A Rosa, PHYSICAL REVIEW LETTERS, 119, 197801 (2017). (DOI: 10.1103/PhysRevLett.119.197801) (abstract)
Metal nanoplates: Smaller is weaker due to failure by elastic instability, DT Ho and SY Kwon and HS Park and SY Kim, PHYSICAL REVIEW B, 96, 184103 (2017). (DOI: 10.1103/PhysRevB.96.184103) (abstract)
An investigation of the hot spot formation mechanism for energetic material, Y Long and J Chen, JOURNAL OF APPLIED PHYSICS, 122, 175105 (2017). (DOI: 10.1063/1.4996385) (abstract)
The mechanism of cesium ions immobilization in the nanometer channel of calcium silicate hydrate: a molecular dynamics study, JY Jiang and P Wang and DS Hou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 27974-27986 (2017). (DOI: 10.1039/c7cp05437h) (abstract)
Atomic behaviors of crack propagation in bcc iron under dynamic loading rate with rectangular fluctuation, ZF Zhao and FL Chu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 707, 81-91 (2017). (DOI: 10.1016/j.msea.2017.08.087) (abstract)
Epigenetic Transitions and Knotted Solitons in Stretched Chromatin, D Michieletto and E Orlandini and D Marenduzzo, SCIENTIFIC REPORTS, 7, 14642 (2017). (DOI: 10.1038/s41598-017-13916-w) (abstract)
A study on the plasticity of soda-lime silica glass via molecular dynamics simulations, S Urata and Y Sato, JOURNAL OF CHEMICAL PHYSICS, 147, 174501 (2017). (DOI: 10.1063/1.4997293) (abstract)
Hydration Phase Diagram of Clay Particles from Molecular Simulations, T Honorio and L Brochard and M Vandamme, LANGMUIR, 33, 12766-12776 (2017). (DOI: 10.1021/acs.langmuir.7b03198) (abstract)
Moire impurities in twisted bilayer black phosphorus: Effects on the carrier mobility, P Kang and WT Zhang and V Michaud-Rioux and XH Kong and C Hu and GH Yu and H Guo, PHYSICAL REVIEW B, 96, 195406 (2017). (DOI: 10.1103/PhysRevB.96.195406) (abstract)
Analysis of the 3D microstructure of tape-cast open-porous materials via a combination of experiments and modeling, S Haj Ibrahim and M Neumann and F Klingner and V Schmidt and T Wejrzanowski, MATERIALS & DESIGN, 133, 216-223 (2017). (DOI: 10.1016/j.matdes.2017.07.058) (abstract)
Gap discrete breathers in strained boron nitride, E Barani and EA Korznikova and AP Chetverikov and K Zhou and SV Dmitriev, PHYSICS LETTERS A, 381, 3553-3557 (2017). (DOI: 10.1016/j.physleta.2017.08.057) (abstract)
Damping characteristic of Ni-coated carbon nanotube/copper composite, K Duan and L Li and YJ Hu and XL Wang, MATERIALS & DESIGN, 133, 455-463 (2017). (DOI: 10.1016/j.matdes.2017.08.019) (abstract)
Many facets of intermittent dynamics in colloidal and molecular glasses, R Pastore and G Pesce and A Sasso and MP Ciamarra, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 532, 87-96 (2017). (DOI: 10.1016/j.colsurfa.2017.06.019) (abstract)
Rotational Diffusion of Soft Vesicles Filled by Chiral Active Particles, JM Chen and YF Hua and YW Jiang and XL Zhou and LX Zhang, SCIENTIFIC REPORTS, 7, 15006 (2017). (DOI: 10.1038/s41598-017-15095-0) (abstract)
Conceptual and practical bases for the high accuracy of machine learning interatomic potentials: Application to elemental titanium, A Takahashi and A Seko and I Tanaka, PHYSICAL REVIEW MATERIALS, 1, 063801 (2017). (DOI: 10.1103/PhysRevMaterials.1.063801) (abstract)
Crossover behavior study of a thinning liquid bridge using the dissipative particle dynamics method, CJ Mo and LZ Qin and LJ Yang, COMPUTERS & FLUIDS, 157, 232-239 (2017). (DOI: 10.1016/j.compfluid.2017.08.038) (abstract)
Thermal conductance of metallic atomic-size contacts: Phonon transport and Wiedemann-Franz law, JC Klockner and M Matt and P Nielaba and F Pauly and JC Cuevas, PHYSICAL REVIEW B, 96, 205405 (2017). (DOI: 10.1103/PhysRevB.96.205405) (abstract)
Where Is the Most Hydrophobic Region? Benzopurpurine Self-Assembly at the Calcite-Water Interface, M Nalbach and P Raiteri and S Klassen and S Schafer and JD Gale and R Bechstein and A Kuhnle, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 24144-24151 (2017). (DOI: 10.1021/acs.jpcc.7b09825) (abstract)
Beyond the faster-is-slower effect, IM Sticco and FE Cornes and GA Frank and CO Dorso, PHYSICAL REVIEW E, 96, 052303 (2017). (DOI: 10.1103/PhysRevE.96.052303) (abstract)
Molecular Dynamics Simulation Study of Polymer Nanocomposites with Controllable Dispersion of Spherical Nanoparticles, ZJ Zheng and GY Hou and XY Xia and J Liu and M Tsige and YP Wu and LQ Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 10146-10156 (2017). (DOI: 10.1021/acs.jpcb.7b06482) (abstract)
Atomic-Scale Front Propagation at the Onset of Frictional Sliding, S Bonfanti and A Taloni and C Negri and AL Sellerio and N Manini and S Zapperi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 5438-5443 (2017). (DOI: 10.1021/acs.jpclett.7b02414) (abstract)
A Quantum Mechanically Derived Force Field To Predict CO2 Adsorption on Calcite {10.4} in an Aqueous Environment, A Silvestri and A Budi and E Ataman and MHM Olsson and MP Andersson and SLS Stipp and JD Gale and P Raiteri, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 24025-24035 (2017). (DOI: 10.1021/acs.jpcc.7b06700) (abstract)
Surface roughness of gold substrates at the nanoscale: An atomistic simulation study, S Solhjoo and AI Vakis, TRIBOLOGY INTERNATIONAL, 115, 165-178 (2017). (DOI: 10.1016/j.triboint.2017.05.024) (abstract)
Characterization of the liquid Li-solid Mo (110) interface from classical molecular dynamics for plasma-facing applications, JR Vella and M Chen and S Furstenberg and FH Stillinger and EA Carter and PG Debenedetti and AZ Panagiotopoulos, NUCLEAR FUSION, 57, 116036 (2017). (DOI: 10.1088/1741-4326/aa7e0d) (abstract)
Evolution of irradiation-induced strain in an equiatomic NiFe alloy, MW Ullah and YW Zhang and N Sellami and A Debelle and HB Bei and WJ Weber, SCRIPTA MATERIALIA, 140, 35-39 (2017). (DOI: 10.1016/j.scriptamat.2017.06.042) (abstract)
Effect of body defect on mechanical behaviors of Cu nanowire under tension: a molecular dynamics investigation, C Qiao and YY Guo and ZY Wang and YX Zheng and RJ Zhang and LY Chen and YL Chen and WS Su and Y Jia and SY Wang, JOURNAL OF MATERIALS SCIENCE, 52, 13237-13246 (2017). (DOI: 10.1007/s10853-017-1408-8) (abstract)
Silica-silane coupling agent interphase properties using molecular dynamics simulations, SC Chowdhury and JW Gillespie, JOURNAL OF MATERIALS SCIENCE, 52, 12981-12998 (2017). (DOI: 10.1007/s10853-017-1412-z) (abstract)
Studies of the mechanical and extreme hydrothermal properties of periodic mesoporous silica and aluminosilica materials, DG Kizzire and S Dey and RA Mayanovic and R Sakidja and K Landskron and M Mandal and ZW Wang and M Benamara, MICROPOROUS AND MESOPOROUS MATERIALS, 252, 69-78 (2017). (DOI: 10.1016/j.micromeso.2017.06.016) (abstract)
Structural rearrangements governing Johari-Goldstein relaxations in metallic glasses, HB Yu and R Richert and K Samwer, SCIENCE ADVANCES, 3, e1701577 (2017). (DOI: 10.1126/sciadv.1701577) (abstract)
Remarkable enhancement in failure stress and strain of penta-graphene via chemical functionalization, YY Zhang and QX Pei and ZD Sha and YW Zhang and HJ Gao, NANO RESEARCH, 10, 3865-3874 (2017). (DOI: 10.1007/s12274-017-1600-9) (abstract)
Dynamic Docking: A Paradigm Shift in Computational Drug Discovery, D Gioia and M Bertazzo and M Recanatini and M Masetti and A Cavalli, MOLECULES, 22, 2029 (2017). (DOI: 10.3390/molecules22112029) (abstract)
Analyzing and Modelling the Corrosion Behavior of Ni/Al2O3, Ni/SiC, Ni/ZrO2 and Ni/Graphene Nanocomposite Coatings, MH Nazir and ZA Khan and A Saeed and V Bakolas and W Braun and R Bajwa and S Rafique, MATERIALS, 10, 1225 (2017). (DOI: 10.3390/ma10111225) (abstract)
A review on simulation of methane production from gas hydrate reservoirs: Molecular dynamics prospective, J Kondori and S Zendehboudi and ME Hossain, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 159, 754-772 (2017). (DOI: 10.1016/j.petrol.2017.09.073) (abstract)
Atomistic simulations and experimental measurements of helium nano- bubbles in nickel, E Torres and C Judge and H Rajakumar and A Korinek and J Pencer and G Bickel, JOURNAL OF NUCLEAR MATERIALS, 495, 475-483 (2017). (DOI: 10.1016/j.jnucmat.2017.08.044) (abstract)
Evaluation of the threshold displacement energy in tungsten by molecular dynamics calculations, MJ Banisalman and S Park and T Oda, JOURNAL OF NUCLEAR MATERIALS, 495, 277-284 (2017). (DOI: 10.1016/j.jnucmat.2017.08.019) (abstract)
A modified Embedded-Atom Method interatomic potential for uranium- silicide, B Beeler and M Baskes and D Andersson and MWD Cooper and YF Zhang, JOURNAL OF NUCLEAR MATERIALS, 495, 267-276 (2017). (DOI: 10.1016/j.jnucmat.2017.08.025) (abstract)
Properties of Bismuth Telluride Nanomaterials: A Computer Simulation Study, H Wu and R Li, JOURNAL OF NANOELECTRONICS AND OPTOELECTRONICS, 12, 1199-1202 (2017). (DOI: 10.1166/jno.2017.2270) (abstract)
Influence of Asymmetric Cyclic Loading on Structural Evolution and Deformation Behavior of Cu-5 at.% Zr Alloy: An Atomistic Simulation- Based Study, M Meraj and K Dutta and R Bhardwaj and N Yedla and V Karthik and S Pal, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 26, 5197-5205 (2017). (DOI: 10.1007/s11665-017-3003-1) (abstract)
Oxygen Reduction in Alkaline Media-a Discussion, A Ignaczak and R Nazmutdinov and A Goduljan and LMD Pinto and F Juarez and P Quaino and G Belletti and E Santos and W Schmickler, ELECTROCATALYSIS, 8, 554-564 (2017). (DOI: 10.1007/s12678-017-0365-y) (abstract)
A comparative study of the mechanical properties of multilayer MoS2 and graphene/MoS2 heterostructure: effects of temperature, number of layers and stacking order, N Ghobadi, CURRENT APPLIED PHYSICS, 17, 1483-1493 (2017). (DOI: 10.1016/j.cap.2017.08.018) (abstract)
Thermal rectification in partially hydrogenated graphene with grain boundary, a non-equilibrium molecular dynamics study, M Shavikloo and S Kimiagar, COMPUTATIONAL MATERIALS SCIENCE, 139, 330-334 (2017). (DOI: 10.1016/j.commatsci.2017.08.024) (abstract)
Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows, K Mathew and JH Montoya and A Faghaninia and S Dwarakanath and M Aykol and HM Tang and IH Chu and T Smidt and B Bocklund and M Horton and J Dagdelen and B Wood and ZK Liu and J Neaton and SP Ong and K Persson and A Jain, COMPUTATIONAL MATERIALS SCIENCE, 139, 140-152 (2017). (DOI: 10.1016/j.commatsci.2017.07.030) (abstract)
Molecular simulation of reverse osmosis for heavy metal ions using functionalized nanoporous graphenes, YP Li and ZJ Xu and SY Liu and JW Zhang and XN Yang, COMPUTATIONAL MATERIALS SCIENCE, 139, 65-74 (2017). (DOI: 10.1016/j.commatsci.2017.07.032) (abstract)
Dewetting kinetics of metallic liquid films: Competition between unbalanced Young's force and dissolutive reaction, G Lu and L Lin and S Hui and SL Wang and XD Wang and DJ Lee, CHEMICAL PHYSICS LETTERS, 687, 91-95 (2017). (DOI: 10.1016/j.cplett.2017.09.009) (abstract)
Enhancement of thermal transport properties of asymmetric Graphene/hBN nanoribbon heterojunctions by substrate engineering, LM Sandonas and G Cuba-Supanta and R Gutierrez and A Dianat and CV Landauro and G Cuniberti, CARBON, 124, 642-650 (2017). (DOI: 10.1016/j.carbon.2017.09.025) (abstract)
Surface Composition and Crystallinity of Coalescing Silver-Gold Nanoparticles, E Goudeli and SE Pratsinis, ACS NANO, 11, 11653-11660 (2017). (DOI: 10.1021/acsnano.7b06727) (abstract)
Highly Porous Silicon Embedded in a Ceramic Matrix: A Stable High- Capacity Electrode for Li-Ion Batteries, D Vrankovic and M Graczyk- Zajac and C Kalcher and J Rohrer and M Becker and C Stabler and G Trykowski and K Albe and R Riedel, ACS NANO, 11, 11409-11416 (2017). (DOI: 10.1021/acsnano.7b06031) (abstract)
Driving Chemical Reactions in Plasmonic Nanogaps with Electrohydrodynamic Flow, WJ Thrift and CQ Nguyen and M Darvishzadeh- Varcheie and S Zare and N Sharac and RN Sanderson and TJ Dupper and AI Hochbaum and F Capolino and MJA Qomi and R Ragan, ACS NANO, 11, 11317-11329 (2017). (DOI: 10.1021/acsnano.7b05815) (abstract)
Multimodality of Structural, Electrical, and Gravimetric Responses of Intercalated MXenes to Water, ES Muckley and M Naguib and HW Wang and L Vlcek and NC Osti and RL Sacci and XH Sang and RR Unocic and Y Xie and M Tyagi and E Mamontov and KL Page and PRC Kent and J Nanda and IN Ivanov, ACS NANO, 11, 11118-11126 (2017). (DOI: 10.1021/acsnano.7b05264) (abstract)
Embedded-atom method potential for modeling hydrogen and hydrogen- defect interaction in tungsten, LF Wang and XL Shu and GH Lu and F Gao, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 435401 (2017). (DOI: 10.1088/1361-648X/aa86bd) (abstract)
First principles study on HenV clusters in alpha-Fe bulk and grain boundaries, Y Bai and JY Shi and L Peng and XB Wu and LL Li, COMPUTATIONAL MATERIALS SCIENCE, 139, 419-429 (2017). (DOI: 10.1016/j.commatsci.2017.07.035) (abstract)
Design of fracture-resistant silicon structure with molecular dynamics simulation, S Das and A Dutta, COMPUTATIONAL MATERIALS SCIENCE, 139, 379-386 (2017). (DOI: 10.1016/j.commatsci.2017.08.027) (abstract)
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Molecular dynamics study of interfacial stress transfer in graphene- oxide cementitious composites, D Fan and L Lue and ST Yang, COMPUTATIONAL MATERIALS SCIENCE, 139, 56-64 (2017). (DOI: 10.1016/j.commatsci.2017.07.034) (abstract)
The stress-velocity relationship of twinning partial dislocations and the phonon-based physical interpretation, YJ Wei and SY Peng, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 60, 114611 (2017). (DOI: 10.1007/s11433-017-9076-8) (abstract)
Protein structure prediction: making AWSEM AWSEM-ER by adding evolutionary restraints, BJ Sirovetz and NP Schafer and PG Wolynes, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 85, 2127-2142 (2017). (DOI: 10.1002/prot.25367) (abstract)
Optimisation of blade type spreaders for powder bed preparation in Additive Manufacturing using DEM simulations, S Haeri, POWDER TECHNOLOGY, 321, 94-104 (2017). (DOI: 10.1016/j.powtec.2017.08.011) (abstract)
Mechanical properties of a collagen fibril under simulated degradation, DC Malaspina and I Szleifer and Y Dhaher, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 75, 549-557 (2017). (DOI: 10.1016/j.jmbbm.2017.08.020) (abstract)
Atomistic simulation of defect formation and structure transitions in U-Mo alloys in swift heavy ion irradiation, LN Kolotova and SV Starikov, JOURNAL OF NUCLEAR MATERIALS, 495, 111-117 (2017). (DOI: 10.1016/j.jnucmat.2017.07.044) (abstract)
Nano-scale simulation based study of creep behavior of bimodal nanocrystalline face centered cubic metal, M Meraj and S Pal, JOURNAL OF MOLECULAR MODELING, 23, 309 (2017). (DOI: 10.1007/s00894-017-3481-y) (abstract)
Meta-Atom Molecular Dynamics for Studying Material Property Dependent Deformation Mechanisms of Alloys, P Wang and HT Wang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 84, 111002 (2017). (DOI: 10.1115/1.4037683) (abstract)
Hydrogen Evolution Reaction on Nanostructures Electrodes-a Scenario on Stepped Silver Surfaces, MF Juarez and M Avila and A Ruderman and E Santos and EPM Leiva and OA Oviedo, ELECTROCATALYSIS, 8, 587-593 (2017). (DOI: 10.1007/s12678-017-0371-0) (abstract)
MaMiCo: Transient multi-instance molecular-continuum flow simulation on supercomputers, P Neumann and X Bian, COMPUTER PHYSICS COMMUNICATIONS, 220, 390-402 (2017). (DOI: 10.1016/j.cpc.2017.06.026) (abstract)
Thermal characterization assessment of rigid and flexible water models in a nanogap using molecular dynamics, T Akiner and J Mason and H Erturk, CHEMICAL PHYSICS LETTERS, 687, 270-275 (2017). (DOI: 10.1016/j.cplett.2017.09.012) (abstract)
The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes, S Dabaghmanesh and M Neek-Amal and B Partoens and EC Neyts, CHEMICAL PHYSICS LETTERS, 687, 188-193 (2017). (DOI: 10.1016/j.cplett.2017.09.005) (abstract)
Morphology- and dehydrogenation-controlled mechanical properties in diamond nanothreads, C Feng and J Xu and ZS Zhang and JY Wu, CARBON, 124, 9-22 (2017). (DOI: 10.1016/j.carbon.2017.08.015) (abstract)
Shock-induced spall in single and nanocrystalline SiC, WH Li and XH Yao and PS Branicio and XQ Zhang and NB Zhang, ACTA MATERIALIA, 140, 274-289 (2017). (DOI: 10.1016/j.actamat.2017.08.036) (abstract)
Atomistic simulations of Ni segregation to irradiation induced dislocation loops in Zr-Ni alloys, C Dai and P Saidi and ZW Yao and MR Daymond, ACTA MATERIALIA, 140, 56-66 (2017). (DOI: 10.1016/j.actamat.2017.08.016) (abstract)
Thermodynamic characterization of lithium monosilicide (LiSi) by means of calorimetry and DFT-calculations, F Taubert and S Schwalbe and J Seidel and R Huttl and T Gruber and R Janot and M Bobnar and R Gumeniuk and F Mertens and J Kortus, INTERNATIONAL JOURNAL OF MATERIALS RESEARCH, 108, 942-958 (2017). (DOI: 10.3139/146.111550) (abstract)
Electromagnetic Scattering From Individual Crumpled Graphene Flakes: A Characteristic Modes Approach, KC Durbhakula and AM Hassan and F Vargas-Lara and D Chatterjee and M Gaffar and JF Douglas and EJ Garboczi, IEEE TRANSACTIONS ON ANTENNAS AND PROPAGATION, 65, 6035-6047 (2017). (DOI: 10.1109/TAP.2017.2752218) (abstract)
Record Low Thermal Conductivity of Polycrystalline MoS2 Films: Tuning the Thermal Conductivity by Grain Orientation, M Sledzinska and R Cuey and B Mortazavi and B Graczykowski and M Placidi and DS Reig and D Navarro-Urrios and F Alzina and L Colombo and S Roche and CMS Torres, ACS APPLIED MATERIALS & INTERFACES, 9, 37905-37911 (2017). (DOI: 10.1021/acsami.7b08811) (abstract)
Dependence of Strain Rate Sensitivity on the Slip System: A Molecular Dynamics Simulation, A Movahedi-Rad and R Alizadeh, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 26, 5173-5179 (2017). (DOI: 10.1007/s11665-017-2977-z) (abstract)
Sub-20 nm Stable Micelles Based on a Mixture of Coiled-Coils: A Platform for Controlled Ligand Presentation, J Ang and D Ma and BT Jung and S Keten and T Xu, BIOMACROMOLECULES, 18, 3572-3580 (2017). (DOI: 10.1021/acs.biomac.7b00917) (abstract)
Effect of ripples on the finite temperature elastic properties of hexagonal boron nitride using strain-fluctuation method, S Thomas and KM Ajith and MC Valsakumar, SUPERLATTICES AND MICROSTRUCTURES, 111, 360-372 (2017). (DOI: 10.1016/j.spmi.2017.06.051) (abstract)
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Properties of polycrystals and nanotwinned structures in silicon during rapid cooling process, TH Gao and KW Li and Z Tian and Q Xie and XC Hu and YD Li and XY Luo and L Ren, MATERIALS RESEARCH EXPRESS, 4, 115902 (2017). (DOI: 10.1088/2053-1591/aa96d9) (abstract)
Predicting mechanical properties of polyvinylidene fluoride/carbon nanotube composites by molecular simulation, HL Chen and CH Su and SP Ju and HY Chen and JS Lin and JY Hsieh and PY Yang and CY Lin, MATERIALS RESEARCH EXPRESS, 4, 115025 (2017). (DOI: 10.1088/2053-1591/aa985e) (abstract)
Material Characterization of Single Crystalline Cu Subjected to High Strain Rates and High Temperatures for Multiscale Simulation, Y Seong and Y Kim and ID Jung and S Kim and SJ Kim and SG Kim and HJ Kim and SJ Park, KOREAN JOURNAL OF METALS AND MATERIALS, 55, 760-767 (2017). (DOI: 10.3365/KJMM.2017.55.11.760) (abstract)
Consistent Integration of Experimental and Ab Initio Data into Effective Physical Models, L Vlcek and RK Vasudevan and S Jesse and SV Kalinin, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 5179-5194 (2017). (DOI: 10.1021/acs.jctc.7b00114) (abstract)
Chemical Alteration of Wettability of Sandstones with Polysorbate 80. Experimental and Molecular Dynamics Study, I Moncayo-Riascos and FB Cortes and BA Hoyos, ENERGY & FUELS, 31, 11918-11924 (2017). (DOI: 10.1021/acs.energyfuels.7b02263) (abstract)
From Single Asphaltenes and Resins to Nanoaggregates: A Computational Study, FCDA Lima and RDS Alvim and CR Miranda, ENERGY & FUELS, 31, 11743-11754 (2017). (DOI: 10.1021/acs.energyfuels.7b02002) (abstract)
Reactive Molecular Dynamics Simulation of Kerogen Thermal Maturation and Cross-Linking Pathways, G Pawar and P Meakin and H Huang, ENERGY & FUELS, 31, 11601-11614 (2017). (DOI: 10.1021/acs.energyfuels.7b01555) (abstract)
Effect of nanoparticles on vapour-liquid surface tension of water: A molecular dynamics study, N Sinha and JK Singh, JOURNAL OF MOLECULAR LIQUIDS, 246, 244-250 (2017). (DOI: 10.1016/j.molliq.2017.09.059) (abstract)
Polymers at Liquid/Vapor Interface, BL Peters and DQ Pike and M Rubinstein and GS Grest, ACS MACRO LETTERS, 6, 1191-1195 (2017). (DOI: 10.1021/acsmacrolett.7b00466) (abstract)
Molecular dynamics simulation of a nanoscale feedback-free fluidic oscillator, YX Zhang and QF Fu and CJ Mo and LJ Yang, AIP ADVANCES, 7, 115311 (2017). (DOI: 10.1063/1.5006894) (abstract)
Design of two-dimensional particle assemblies using isotropic pair interactions with an attractive well, WD Pineros and RB Jadrich and TM Truskett, AIP ADVANCES, 7, 115307 (2017). (DOI: 10.1063/1.5005954) (abstract)
The Structure of Liquid and Amorphous Hafnia, LC Gallington and Y Ghadar and LB Skinner and JKR Weber and SV Ushakov and A Navrotsky and A Vazquez-Mayagoitia and JC Neuefeind and M Stan and JJ Low and CJ Benmore, MATERIALS, 10, 1290 (2017). (DOI: 10.3390/ma10111290) (abstract)
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NanoVelcro: Theory of Guided Folding in Atomically Thin Sheets with Regions of Complementary Doping, YX Wang and VH Crespi, NANO LETTERS, 17, 6708-6714 (2017). (DOI: 10.1021/acs.nanolett.7b02773) (abstract)
Thermal neutron scattering cross section of liquid FLiBe, Y Zhu and AI Hawari, PROGRESS IN NUCLEAR ENERGY, 101, 468-475 (2017). (DOI: 10.1016/j.pnucene.2017.03.028) (abstract)
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Effect of Unsaturated Flow Modes on Partitioning Dynamics of Gravity- Driven Flow at a Simple Fracture Intersection: Laboratory Study and Three-Dimensional Smoothed Particle Hydrodynamics Simulations, J Kordilla and T Noffz and M Dentz and T Geyer and AM Tartakovsky, WATER RESOURCES RESEARCH, 53, 9496-9518 (2017). (DOI: 10.1002/2016WR020236) (abstract)
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Effect of collector molecular structure on the wettability of gold for froth flotation, I Moncayo-Riascos and BA Hoyos, APPLIED SURFACE SCIENCE, 420, 691-699 (2017). (DOI: 10.1016/j.apsusc.2017.05.197) (abstract)
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Multiscale Modeling of the Three-Dimensional Meniscus Shape of a Wetting Liquid Film on Micro-/Nanostructured Surfaces, H Hu and M Chakraborty and TP Allred and JA Weibel and SV Garimella, LANGMUIR, 33, 12028-12037 (2017). (DOI: 10.1021/acs.langmuir.7b02837) (abstract)
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Neural network potential for Al-Mg-Si alloys, R Kobayashi and D Giofre and T Junge and M Ceriotti and WA Curtin, PHYSICAL REVIEW MATERIALS, 1, 053604 (2017). (DOI: 10.1103/PhysRevMaterials.1.053604) (abstract)
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Theory of the thermodynamic influence of solution-phase additives in shape-controlled nanocrystal synthesis, X Qi and KA Fichthorn, NANOSCALE, 9, 15635-15642 (2017). (DOI: 10.1039/c7nr05765b) (abstract)
Atomic simulations of the effect of Y and Al segregation on the boundary characteristics of a double twin in Mg, N Miyazawa and S Suzuki and M Mabuchi and Y Chino, JOURNAL OF APPLIED PHYSICS, 122, 165103 (2017). (DOI: 10.1063/1.4994934) (abstract)
Shock-induced compaction of nanoparticle layers into nanostructured coating, AE Mayer and AA Ebel, JOURNAL OF APPLIED PHYSICS, 122, 165901 (2017). (DOI: 10.1063/1.4996846) (abstract)
Dynamic encapsulation of corannulene molecules into a single-walled carbon nanotube, Y Joko and R Sasaki and K Shintani, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 27704-27715 (2017). (DOI: 10.1039/c7cp05542k) (abstract)
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Giant reduction in thermal conductivity of extended type-I silicon clathrates and prominent thermal effect of 6d guest Wyckoff positions, YF Gao and XL Zhang and YG Zhou and M Hu, JOURNAL OF MATERIALS CHEMISTRY C, 5, 10578-10588 (2017). (DOI: 10.1039/c7tc03396f) (abstract)
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In situ X-ray diffraction measurement of shock-wave-driven twinning and lattice dynamics, CE Wehrenberg and D McGonegle and C Bolme and A Higginbotham and A Lazicki and HJ Lee and B Nagler and HS Park and BA Remington and RE Rudd and M Sliwa and M Suggit and D Swift and F Tavella and L Zepeda-Ruiz and JS Wark, NATURE, 550, 496-+ (2017). (DOI: 10.1038/nature24061) (abstract)
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Harnessing mechanical instabilities at the nanoscale to achieve ultra- low stiffness metals, ST Reeve and A Belessiotis-Richards and A Strachan, NATURE COMMUNICATIONS, 8, 1137 (2017). (DOI: 10.1038/s41467-017-01260-6) (abstract)
Temperature-Dependent Structure and Dynamics of Water Intercalated in Layered Double Hydroxides with Different Hydration States, M Chen and RL Zhu and JX Zhu and HP He, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 23752-23762 (2017). (DOI: 10.1021/acs.jpcc.7b08133) (abstract)
Unidirectional Transport of Water through an Asymmetrically Charged Rotating Carbon Nanotube, M Khodabakhshi and A Moosavi, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 23649-23658 (2017). (DOI: 10.1021/acs.jpcc.7b06003) (abstract)
Atomistic Simulation Protocol for Improved Design of Si-O-C Hybrid Nanostructures as Li-Ion Battery Anodes: ReaxFF Reactive Force Field, BC Yeo and H Jung and HW Lee and KS Yun and H Kim and KR Lee and SS Han, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 23268-23275 (2017). (DOI: 10.1021/acs.jpcc.7b07095) (abstract)
Local Order Disorder Transition Driving by Structural Heterogeneity in a Benzyl Functionalized Ionic Liquid, LFO Faria and VH Paschoal and TA Lima and FF Ferreira and RS Freitas and MCC Ribeiro, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9902-9909 (2017). (DOI: 10.1021/acs.jpcb.7b08829) (abstract)
Tuning Thermal Transport in Chain-Oriented Conducting Polymers for Enhanced Thermoelectric Efficiency: A Computational Study, W Shi and ZG Shuai and D Wang, ADVANCED FUNCTIONAL MATERIALS, 27, 1702847 (2017). (DOI: 10.1002/adfm.201702847) (abstract)
Irradiation-driven amorphous-to-glassy transition in quartz: The crucial role of the medium-range order in crystallization, NMA Krishnan and B Wang and Y Le Pape and G Sant and M Bauchy, PHYSICAL REVIEW MATERIALS, 1, 053405 (2017). (DOI: 10.1103/PhysRevMaterials.1.053405) (abstract)
Pillared graphene as an ultra-high sensitivity mass sensor, K Duan and L Li and YJ Hu and XL Wang, SCIENTIFIC REPORTS, 7, 14012 (2017). (DOI: 10.1038/s41598-017-14182-6) (abstract)
Interfacial Reactions in the Li/Si diffusion couples: Origin of Anisotropic Lithiation of Crystalline Si in Li-Si batteries, YS Choi and JH Park and JP Ahn and JC Lee, SCIENTIFIC REPORTS, 7, 14028 (2017). (DOI: 10.1038/s41598-017-14374-0) (abstract)
Collapsed carbon nanotubes as building blocks for high-performance thermal materials, J Al-Ghalith and H Xu and T Dumitrica, PHYSICAL REVIEW MATERIALS, 1, 56001 (2017). (DOI: 10.1103/PhysRevMaterials.1.056001) (abstract)
Sliding of coherent twin boundaries, ZJ Wang and QJ Li and Y Li and LC Huang and L Lu and M Dao and J Li and E Ma and S Suresh and ZW Shan, NATURE COMMUNICATIONS, 8, 1108 (2017). (DOI: 10.1038/s41467-017-01234-8) (abstract)
Molecular Dynamics Simulations for Loading-Dependent Diffusion of CO2, SO2, CH4, and Their Binary Mixtures in ZIF-10: The Role of Hydrogen Bond, L Li and DS Yang and TR Fisher and Q Qao and Z Yang and N Hu and XS Chen and LL Huang, LANGMUIR, 33, 11543-11553 (2017). (DOI: 10.1021/acs.langmuir.7b01537) (abstract)
Solvent Effect on the Diffusion of Unentangled Linear Polymer Melts, BH Deng and LP Huang and YF Shi, LANGMUIR, 33, 11845-11850 (2017). (DOI: 10.1021/acs.langmuir.7b02901) (abstract)
Adsorption and Diffusion of Fluids in Defective Carbon Nanotubes: Insights from Molecular Simulations, BJ Bucior and GV Kolmakov and JM Male and J Liu and DL Chen and P Kumar and JK Johnson, LANGMUIR, 33, 11834-11844 (2017). (DOI: 10.1021/acs.langmuir.7b02841) (abstract)
CO2 Absorption in the Ionic Liquids Immobilized on Solid Surface by Molecular Dynamics Simulation, ZQ Tang and LH Lu and ZY Dai and WL Xie and LL Shi and XH Lu, LANGMUIR, 33, 11658-11669 (2017). (DOI: 10.1021/acs.langmuir.7b02044) (abstract)
Effect of Adsorbed Alcohol Layers on the Behavior of Water Molecules Confined in a Graphene Nanoslit: A Molecular Dynamics Study, QW Gao and YD Zhu and Y Ruan and YM Zhang and W Zhu and XH Lu and LH Lu, LANGMUIR, 33, 11467-11474 (2017). (DOI: 10.1021/acs.langmuir.7b02038) (abstract)
Role of Interfaces in Elasticity and Failure of Clay-Organic Nanocomposites: Toughening upon Interface Weakening?, G Hantal and L Brochard and RJM Pellenq and FJ Ulm and B Coasne, LANGMUIR, 33, 11457-11466 (2017). (DOI: 10.1021/acs.langmuir.7b01071) (abstract)
Investigating Alkylsilane Monolayer Tribology at a Single-Asperity Contact with Molecular Dynamics Simulation, AZ Summers and CR Iacovella and PT Cummings and C McCabe, LANGMUIR, 33, 11270-11280 (2017). (DOI: 10.1021/acs.langmuir.7b02479) (abstract)
Liquid Adsorption of Organic Compounds on Hematite alpha-Fe2O3 Using ReaxFF, CL Chia and C Avendano and FR Siperstein and S Filip, LANGMUIR, 33, 11257-11263 (2017). (DOI: 10.1021/acs.langmuir.7b02374) (abstract)
Molecular Simulation of the Phase Diagram of Methane Hydrate: Free Energy Calculations, Direct Coexistence Method, and Hyperparallel Tempering, DL Jin and B Coasne, LANGMUIR, 33, 11217-11230 (2017). (DOI: 10.1021/acs.langmuir.7b02238) (abstract)
NLDFT Pore Size Distribution in Amorphous Microporous Materials, G Kupgan and TP Liyana-Arachchi and CM Colina, LANGMUIR, 33, 11138-11145 (2017). (DOI: 10.1021/acs.langmuir.7b01961) (abstract)
Atomic-Level Simulation Study of n-Hexane Pyrolysis on Silicon Carbide Surfaces, MSJ Sajib and M Sarnieegohar and T Wei and K Shing, LANGMUIR, 33, 11102-11108 (2017). (DOI: 10.1021/acs.langmuir.7b03102) (abstract)
Probing phonon-surface interaction by wave-packet simulation: Effect of roughness and morphology, C Shao and QY Rong and M Hu and H Bao, JOURNAL OF APPLIED PHYSICS, 122, 155104 (2017). (DOI: 10.1063/1.5008367) (abstract)
Self-assembly with colloidal clusters: facile crystal design using connectivity landscape analysis, MB Zanjani and JC Crocker and T Sinno, SOFT MATTER, 13, 7098-7105 (2017). (DOI: 10.1039/c7sm01407d) (abstract)
Creep-induced anisotropy in covalent adaptable network polymers, DW Hanzon and X He and H Yang and Q Shi and K Yu, SOFT MATTER, 13, 7061-7073 (2017). (DOI: 10.1039/c7sm01174a) (abstract)
Stratification in binary colloidal polymer films: experiment and simulations, DK Makepeace and A Fortini and A Markov and P Locatelli and C Lindsay and S Moorhouse and R Lind and RP Sear and JL Keddie, SOFT MATTER, 13, 6969-6980 (2017). (DOI: 10.1039/c7sm01267e) (abstract)
Deformation of water nano-droplets on graphene under the influence of constant and alternative electric fields, M Kargar and A Lohrasebi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 26833-26838 (2017). (DOI: 10.1039/c7cp04433j) (abstract)
Understanding the structure and reactivity of NiCu nanoparticles: an atomistic model, P Quaino and G Belletti and SA Shermukhamedov and DV Glukhov and E Santos and W Schmickler and R Nazmutdinov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 26812-26820 (2017). (DOI: 10.1039/c7cp04641c) (abstract)
Algorithmic developments of the kinetic activation-relaxation technique: Accessing long-time kinetics of larger and more complex systems, M Trochet and A Sauve-Lacoursiere and N Mousseau, JOURNAL OF CHEMICAL PHYSICS, 147, 152712 (2017). (DOI: 10.1063/1.4995426) (abstract)
Reaction pathways in atomistic models of thin film growth, AL Lloyd and Y Zhou and M Yu and C Scott and R Smith and SD Kenny, JOURNAL OF CHEMICAL PHYSICS, 147, 152719 (2017). (DOI: 10.1063/1.4986402) (abstract)
Transformation of topologically close-packed beta-W to body-centered cubic alpha-W: Comparison of experiments and computations, K Barmak and JX Liu and LA Harlan and PH Xiao and J Duncan and G Henkelman, JOURNAL OF CHEMICAL PHYSICS, 147, 152709 (2017). (DOI: 10.1063/1.4995261) (abstract)
Communication: Is a coarse-grained model for water sufficient to compute Kapitza conductance on non-polar surfaces?, VR Ardham and F Leroy, JOURNAL OF CHEMICAL PHYSICS, 147, 151102 (2017). (DOI: 10.1063/1.5003199) (abstract)
Capillary fluctuations of surface steps: An atomistic simulation study for the model Cu(111) system, R Freitas and T Frolov and M Asta, PHYSICAL REVIEW E, 96, 043308 (2017). (DOI: 10.1103/PhysRevE.96.043308) (abstract)
Dynamics of Water Monolayers Confined by Chemically Heterogeneous Surfaces: Observation of Surface-Induced Anisotropic Diffusion, MK Jeddi and SRV Castrillon, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9666-9675 (2017). (DOI: 10.1021/acs.jpcb.7b07454) (abstract)
Molecular Dynamics Simulation of Resin Adsorption at Kaolinite Edge Sites: Effect of Surface Deprotonation on Interfacial Structure, TR Zeitler and JA Greathouse and RT Cygan and JT Fredrich and GR Jerauld, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22787-22796 (2017). (DOI: 10.1021/acs.jpcc.7b06688) (abstract)
Adsorption of Aqueous Crude Oil Components on the Basal Surfaces of Clay Minerals: Molecular Simulations Including Salinity and Temperature Effects, JA Greathouse and RT Cygan and JT Fredrich and GR Jerauld, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22773-22786 (2017). (DOI: 10.1021/acs.jpcc.7b06454) (abstract)
The Effects of Terminal Groups on Elastic Asymmetries in Hybrid Molecular Materials, JA Burg and RH Dauskardt, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9753-9759 (2017). (DOI: 10.1021/acs.jpcb.7b09615) (abstract)
Molecular Dynamics Simulation Study of Carbon Dioxide, Methane, and Their Mixture in the Presence of Brine, YF Yang and AKN Nair and SY Sun, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9688-9698 (2017). (DOI: 10.1021/acs.jpcb.7b08118) (abstract)
Effects of Irradiation on Albite's Chemical Durability, YH Hsiao and EC La Plante and NMA Krishnan and Y Le Pape and N Neithalath and M Bauchy and G Sant, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 7835-7845 (2017). (DOI: 10.1021/acs.jpca.7b05098) (abstract)
Energy landscape and diffusion kinetics of lithiated silicon: A kinetic activation-relaxation technique study, M Trochet and N Mousseau, PHYSICAL REVIEW B, 96, 134118 (2017). (DOI: 10.1103/PhysRevB.96.134118) (abstract)
Elastocaloric effect on the piezoelectric potential of boron nitride nanotubes, J Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 415308 (2017). (DOI: 10.1088/1361-6463/aa839e) (abstract)
Effect of surface and internal defects on the mechanical properties of metallic glasses, S Kim and S Ryu, SCIENTIFIC REPORTS, 7, 13472 (2017). (DOI: 10.1038/s41598-017-13410-3) (abstract)
Hyperconnected molecular glass network architectures with exceptional elastic properties, JA Burg and MS Oliver and TJ Frot and M Sherwood and V Lee and G Dubois and RH Dauskardt, NATURE COMMUNICATIONS, 8, 1019 (2017). (DOI: 10.1038/s41467-017-01305-w) (abstract)
Unconventional two-dimensional vibrations of a decorated carbon nanotube under electric field: linking actuation to advanced sensing ability, BRH de Aquino and M Neek-Amal and MV Milosevic, SCIENTIFIC REPORTS, 7, 13481 (2017). (DOI: 10.1038/s41598-017-12647-2) (abstract)
Effects of Nanopore Charge Decorations on the Translocation Dynamics of DNA, I Jou and M Muthukumar, BIOPHYSICAL JOURNAL, 113, 1664-1672 (2017). (DOI: 10.1016/j.bpj.2017.08.045) (abstract)
Knot Energy, Complexity, and Mobility of Knotted Polymers, F Vargas- Lara and AM Hassan and ML Mansfield and JF Douglas, SCIENTIFIC REPORTS, 7, 13374 (2017). (DOI: 10.1038/s41598-017-12461-w) (abstract)
Mechanocaloric effects in superionic thin films from atomistic simulations, AK Sagotra and D Errandonea and C Cazorla, NATURE COMMUNICATIONS, 8, 963 (2017). (DOI: 10.1038/s41467-017-01081-7) (abstract)
Structured lonomer Thin Films at Water Interface: Molecular Dynamics Simulation Insight, D Aryal and A Agrawal and D Perahia and GS Grest, LANGMUIR, 33, 11070-11076 (2017). (DOI: 10.1021/acs.langmuir.7b02485) (abstract)
Role of Condensing Particles in Polymer Confinement: A Model for Virus- Packed "Minichromosomes", S Marion and C San Martin and A Siber, BIOPHYSICAL JOURNAL, 113, 1643-1653 (2017). (DOI: 10.1016/j.bpj.2017.08.035) (abstract)
Cellulose-Nanofiber-Enabled 3D Printing of a Carbon-Nanotube Microfiber Network, YY Li and HL Zhu and YB Wang and U Ray and SZ Zhu and JQ Dai and CJ Chen and K Fu and SH Jang and D Henderson and T Li and LB Hu, SMALL METHODS, 1, 1700222 (2017). (DOI: 10.1002/smtd.201700222) (abstract)
Modeling chemical reactions in classical molecular dynamics simulations, JR Gissinger and BD Jensen and KE Wise, POLYMER, 128, 211-217 (2017). (DOI: 10.1016/j.polymer.2017.09.038) (abstract)
Thermal conductivity of electron-irradiated graphene, A Weerasinghe and A Ramasubramaniam and D Maroudas, APPLIED PHYSICS LETTERS, 111, 163101 (2017). (DOI: 10.1063/1.4997772) (abstract)
Thermal conductivity of thermoelectric material beta-Cu2Se: Implications on phonon thermal transport, S Namsani and S Auluck and JK Singh, APPLIED PHYSICS LETTERS, 111, 163903 (2017). (DOI: 10.1063/1.4999405) (abstract)
Effect of pinning particles on grain boundary motion from interface random walk, DK Chen and T Ghoneim and Y Kulkarni, APPLIED PHYSICS LETTERS, 111, 161606 (2017). (DOI: 10.1063/1.4986294) (abstract)
High pressures in room evacuation processes and a first approach to the dynamics around unconscious pedestrians, FE Cornes and GA Frank and CO Dorso, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 484, 282-298 (2017). (DOI: 10.1016/j.physa.2017.05.013) (abstract)
Modeling and simulation of gas transport in carbon-based organic nano- capillaries, M Kazemi and A Takbiri-Borujeni, FUEL, 206, 724-737 (2017). (DOI: 10.1016/j.fuel.2017.04.033) (abstract)
Temperature effects on spreading of water nano-droplet on poly(methyl methacrylate): A molecular dynamics simulation study, M Foroutan and H Zahedi and F Esmaeilian, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1532-1541 (2017). (DOI: 10.1002/polb.24409) (abstract)
Strain rate dependence of tension and compression behavior in nano- polycrystalline vanadium nitride, T Fu and XH Peng and C Huang and SY Weng and YB Zhao and ZC Wan and N Hu, CERAMICS INTERNATIONAL, 43, 11635-11641 (2017). (DOI: 10.1016/j.ceramint.2017.05.342) (abstract)
Phase evolution of highly immiscible alloys under shear deformation: Kinetic pathways, steady states, and the lever-rule, Y Ashkenazy and N Pant and J Zhou and P Bellon and RS Averback, ACTA MATERIALIA, 139, 205-214 (2017). (DOI: 10.1016/j.actamat.2017.08.014) (abstract)
Massive-scale molecular dynamics of ion-irradiated III-V compound semiconductors at the onset of nanopatterning, MA Lively and B Holybee and M Toriyama and JP Allain, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 409, 282-287 (2017). (DOI: 10.1016/j.nimb.2017.04.047) (abstract)
The tensile effect on crack formation in single crystal silicon irradiated by intense pulsed ion beam, GY Liang and J Shen and J Zhang and HW Zhong and XJ Cui and S Yan and XF Zhang and X Yu and XY Le, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 409, 277-281 (2017). (DOI: 10.1016/j.nimb.2017.04.048) (abstract)
Standardization of accelerator irradiation procedures for simulation of neutron induced damage in reactor structural materials, L Shao and J Gigax and D Chen and H Kim and FA Garner and J Wang and MB Toloczko, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 409, 251-254 (2017). (DOI: 10.1016/j.nimb.2017.05.026) (abstract)
Structural evolution and atomic dynamics in Ni-Nb metallic glasses: A molecular dynamics study, TD Xu and XD Wang and H Zhang and QP Cao and DX Zhang and JZ Jiang, JOURNAL OF CHEMICAL PHYSICS, 147, 144503 (2017). (DOI: 10.1063/1.4995006) (abstract)
Aggregation of flexible polyelectrolytes: Phase diagram and dynamics, AM Tom and R Rajesh and S Vemparala, JOURNAL OF CHEMICAL PHYSICS, 147, 144903 (2017). (DOI: 10.1063/1.4993684) (abstract)
Commonalities in frequency-dependent viscoelastic damping in glasses in the MHz to THz regime, R Ranganathan and YF Shi and P Keblinski, JOURNAL OF APPLIED PHYSICS, 122, 145103 (2017). (DOI: 10.1063/1.5006036) (abstract)
Effect of oligonucleic acid (ONA) backbone features on assembly of ONA- star polymer conjugates: a coarse-grained molecular simulation study, JE Condon and A Jayaraman, SOFT MATTER, 13, 6770-6783 (2017). (DOI: 10.1039/c7sm01534h) (abstract)
Nonexponential kinetics of ion pair dissociation in electrofreezing water, M Alaghemandi and V Koller and JR Green, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 26396-26402 (2017). (DOI: 10.1039/c7cp04572g) (abstract)
Hetero interface and twin boundary mediated strengthening in nano- twinned Cu//Ag multilayered materials, YG Zheng and Q Li and JY Zhang and HF Ye and HW Zhang and LM Shen, NANOTECHNOLOGY, 28, 415705 (2017). (DOI: 10.1088/1361-6528/aa847c) (abstract)
Tunable thermal conductivity along graphene/hexagonal boron-nitride polycrystalline heterostructures, A Vahedi and MHS Lahidjani, EUROPEAN PHYSICAL JOURNAL PLUS, 132, 420 (2017). (DOI: 10.1140/epjp/i2017-11674-6) (abstract)
Structural hierarchy as a key to complex phase selection in Al-Sm, Z Ye and F Zhang and Y Sun and MC Nguyen and SH Zhou and L Zhou and F Meng and RT Ott and E Park and MF Besser and MJ Kramer and ZJ Ding and MI Mendelev and CZ Wang and RE Napolitano and KM Ho, PHYSICAL REVIEW MATERIALS, 1, 055601 (2017). (DOI: 10.1103/PhysRevMaterials.1.055601) (abstract)
Interaction of Alkylamines with Cu Surfaces: A Metal-Organic Many-Body Force Field, SH Liu and KA Fichthorn, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22531-22541 (2017). (DOI: 10.1021/acs.jpcc.7b07861) (abstract)
Helium Droplet-Mediated Deposition and Aggregation of Nanoscale Silver Clusters on Carbon Surfaces, R Fernandez-Perea and LF Gomez and C Cabrillo and M Pi and AO Mitrushchenkov and AF Vilesov and MP de Lara- Castells, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22248-22257 (2017). (DOI: 10.1021/acs.jpcc.7b08109) (abstract)
Morphology and Electronic Properties of N,N'-Ditridecylperylene-3,4,9,10-tetracarboxylic Diimide Layered Aggregates: From Structural Predictions to Charge Transport, A Lorenzoni and M Muccini and F Mercuri, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 21857-21864 (2017). (DOI: 10.1021/acs.jpcc.7b05365) (abstract)
Bottom-Up Mechanical Nanometrology of Granular Ag Nanoparticles Thin Films, G Benetti and C Caddeo and C Melis and G Ferrini and C Giannetti and N Winckelmans and S Bals and MJ Van Bael and E Cavaliere and L Gavioli and F Banfi, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22434-22441 (2017). (DOI: 10.1021/acs.jpcc.7b05795) (abstract)
Simulations of Ammonia Adsorption for the Characterization of Acid Sites in Metal-Doped Amorphous Silicates, AM Jystad and A Biancardi and M Caricato, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22258-22267 (2017). (DOI: 10.1021/acs.jpcc.7b08113) (abstract)
Solvation Structure of Surface-Supported Amine Fragments: A Molecular Dynamics Study, SJ Sheng and J Fu and BM Wong and JZ Wu, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22156-22163 (2017). (DOI: 10.1021/acs.jpcc.7b07178) (abstract)
Effective Interactions and Adsorption of Heterocyclic Aromatic Hydrocarbons in Kaolinite Organic Solutions Studied by 3D-RISM-KH Molecular Theory of Solvation, S Hlushak and A Kovalenko, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22092-22104 (2017). (DOI: 10.1021/acs.jpcc.7b06414) (abstract)
Deconstructing the Confinement Effect upon the Organization and Dynamics of Water in Hydrophobic Nanoporous Materials: Lessons Learned from Zeolites, TC Zhou and P Bai and JI Siepmann and AE Clark, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22015-22024 (2017). (DOI: 10.1021/acs.jpcc.7b04991) (abstract)
How Confinement-Induced Structures Alter the Contribution of Hydrodynamic and Short-Ranged Repulsion Forces to the Viscosity of Colloidal Suspensions, M Ramaswamy and NYC Lin and BD Leahy and C Ness and AM Fiore and JW Swan and I Cohen, PHYSICAL REVIEW X, 7, 041005 (2017). (DOI: 10.1103/PhysRevX.7.041005) (abstract)
Self-assembly of a parallelogram black phosphorus ribbon into a nanotube, J Shi and K Cai and LN Liu and QH Qin, SCIENTIFIC REPORTS, 7, 12951 (2017). (DOI: 10.1038/s41598-017-13328-w) (abstract)
Influence of Ionic Strength on the Deposition of Metal-Phenolic Networks, JL Guo and JJ Richardson and QA Besford and AJ Christofferson and YL Dai and CW Ong and BL Tardy and K Liang and GH Choi and JW Cui and PJ Yoo and I Yarovsky and F Caruso, LANGMUIR, 33, 10616-10622 (2017). (DOI: 10.1021/acs.langmuir.7b02692) (abstract)
A Polymer Physics Investigation of the Architecture of the Murine Orthologue of the 7q11.23 Human Locus, AM Chiariello and A Esposito and C Annunziatella and S Bianco and L Fiorillo and A Prisco and M Nicodemi, FRONTIERS IN NEUROSCIENCE, 11, 559 (2017). (DOI: 10.3389/fnins.2017.00559) (abstract)
Hypernetted-chain-like closure of Ornstein-Zernike equation in multibody dissipative particle dynamics, CJ Mo and LZ Qin and LJ Yang, PHYSICAL REVIEW E, 96, 043303 (2017). (DOI: 10.1103/PhysRevE.96.043303) (abstract)
Negative Gaussian curvature induces significant suppression of thermal conduction in carbon crystals, ZW Zhang and J Chen and BW Li, NANOSCALE, 9, 14208-14214 (2017). (DOI: 10.1039/c7nr04944g) (abstract)
Impact of ionic aggregate structure on ionomer mechanical properties from coarse-grained molecular dynamics simulations, J Sampath and LM Hall, JOURNAL OF CHEMICAL PHYSICS, 147, 134901 (2017). (DOI: 10.1063/1.4985904) (abstract)
Non-conformal coarse-grained potentials for water, T Rodriguez-Lopez and Y Khalak and M Karttunen, JOURNAL OF CHEMICAL PHYSICS, 147, 134108 (2017). (DOI: 10.1063/1.4985914) (abstract)
Crystal orientation-dependent mechanical property and structural phase transition of monolayer molybdenum disulfide, QL Xiong and T Kitamura and ZH Li, JOURNAL OF APPLIED PHYSICS, 122, 135105 (2017). (DOI: 10.1063/1.4996941) (abstract)
Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water, ZA Piskulich and OO Mesele and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 147, 134103 (2017). (DOI: 10.1063/1.4997723) (abstract)
Extending pressure-matching to inhomogeneous systems via local-density potentials, MR DeLyser and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 147, 134111 (2017). (DOI: 10.1063/1.4999633) (abstract)
Elucidating the atomistic mechanisms underpinning plasticity in Li-Si nanostructures, X Yan and A Gouissem and PR Guduru and P Sharma, PHYSICAL REVIEW MATERIALS, 1, 055401 (2017). (DOI: 10.1103/PhysRevMaterials.1.055401) (abstract)
Self-Assembly of Block Copolymer Chains To Promote the Dispersion of Nanoparticles in Polymer Nanocomposites, J Liu and ZX Wang and ZY Zhang and JX Shen and YL Chen and ZJ Zheng and LQ Zhang and AV Lyulin, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9311-9318 (2017). (DOI: 10.1021/acs.jpcb.7b08670) (abstract)
Model of wet chemical etching of swift heavy ions tracks, SA Gorbunov and AI Malakhov and RA Rymzhanov and AE Volkov, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 395306 (2017). (DOI: 10.1088/1361-6463/aa8153) (abstract)
Adhesion of single- and multi-walled carbon nanotubes to silicon substrate: atomistic simulations and continuum analysis, XB Yuan and YS Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 395303 (2017). (DOI: 10.1088/1361-6463/aa81b0) (abstract)
Controllable Interface Junction, In-Plane Heterostructures Capable of Mechanically Mediating On-Demand Asymmetry of Thermal Transports, Y Gao and BX Xu, ACS APPLIED MATERIALS & INTERFACES, 9, 34506-34517 (2017). (DOI: 10.1021/acsami.7b11508) (abstract)
Computational Study of Low Interlayer Friction in Tin+1Cn (n=1, 2, and 3) MXene, DF Zhang and M Ashton and A Ostadhossein and ACT van Duin and RG Hennig and SB Sinnott, ACS APPLIED MATERIALS & INTERFACES, 9, 34467-34479 (2017). (DOI: 10.1021/acsami.7b09895) (abstract)
Molecular Fin Effect from Heterogeneous Self-Assembled Monolayer Enhances Thermal Conductance across Hard-Soft Interfaces, XF Wei and T Zhang and TF Luo, ACS APPLIED MATERIALS & INTERFACES, 9, 33740-33748 (2017). (DOI: 10.1021/acsami.7b07169) (abstract)
Shear Modulus and Shear-Stress Fluctuations in Polymer Glasses, I Kriuchevskyi and JP Wittmer and H Meyer and J Baschnagel, PHYSICAL REVIEW LETTERS, 119, 147802 (2017). (DOI: 10.1103/PhysRevLett.119.147802) (abstract)
Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle, TD Swinburne and JR Kermode, PHYSICAL REVIEW B, 96, 144102 (2017). (DOI: 10.1103/PhysRevB.96.144102) (abstract)
Nonequilibrium dynamics of mixtures of active and passive colloidal particles, R Wittkowski and J Stenhammar and ME Cates, NEW JOURNAL OF PHYSICS, 19, 105003 (2017). (DOI: 10.1088/1367-2630/aa8195) (abstract)
Force percolation transition of jammed granular systems, SN Pathak and V Esposito and A Coniglio and MP Ciamarra, PHYSICAL REVIEW E, 96, 042901 (2017). (DOI: 10.1103/PhysRevE.96.042901) (abstract)
Kerogen Swelling and Confinement: Its implication on Fluid Thermodynamic Properties in Shales, M Pathak and H Kweon and M Deo and H Huang, SCIENTIFIC REPORTS, 7, 12530 (2017). (DOI: 10.1038/s41598-017-12982-4) (abstract)
Evaporation of a nanodroplet on a rough substrate, YJ Sun and T Huang and JF Zhao and Y Chen, FRONTIERS OF PHYSICS, 12, 126401 (2017). (DOI: 10.1007/s11467-016-0631-0) (abstract)
Understanding the effect of zeolite crystal expansion/contraction on separation performance of NaA zeolite membrane: A combined experimental and molecular simulation study, FY Qu and R Shi and L Peng and YT Zhang and XH Gu and XY Wang and S Murad, JOURNAL OF MEMBRANE SCIENCE, 539, 14-23 (2017). (DOI: 10.1016/j.memsci.2017.05.057) (abstract)
Electrohydrodynamics of spherical polyampholyte-grafted nanoparticles: Multiscale simulations by coupling of molecular dynamics and lattice- boltzmann method, QQ Cao and LJ Li and CC Zuo, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1435-1447 (2017). (DOI: 10.1002/polb.24395) (abstract)
A hybrid algorithm for parallel molecular dynamics simulations, CM Mangiardi and R Meyer, COMPUTER PHYSICS COMMUNICATIONS, 219, 196-208 (2017). (DOI: 10.1016/j.cpc.2017.05.020) (abstract)
Accurate classical short-range forces for the study of collision cascades in Fe-Ni-Cr, LK Beland and A Tamm and S Mu and GD Samolyuk and YN Osetsky and A Aabloo and M Klintenberg and A Caro and RE Stoller, COMPUTER PHYSICS COMMUNICATIONS, 219, 11-19 (2017). (DOI: 10.1016/j.cpc.2017.05.001) (abstract)
Stability of nanocrystalline Ni-based alloys: coupling Monte Carlo and molecular dynamics simulations, O Waseda and H Goldenstein and GFBLE Silva and A Neiva and P Chantrenne and J Morthomas and M Perez and CS Becquart and RGA Veiga, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 075005 (2017). (DOI: 10.1088/1361-651X/aa83ef) (abstract)
Multiscale crystal defect dynamics: A coarse-grained lattice defect model based on crystal microstructure, DD Lyu and SF Li, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 107, 379-410 (2017). (DOI: 10.1016/j.jmps.2017.07.006) (abstract)
Thermal fluctuations and effective bending stiffness of elastic thin sheets and graphene: A nonlinear analysis, F Ahmadpoor and P Wang and R Huang and P Sharma, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 107, 294-319 (2017). (DOI: 10.1016/j.jmps.2017.07.011) (abstract)
Dislocation core effects on slip response of NiTi- a key to understanding shape memory, S Alkan and H Sehitoglu, INTERNATIONAL JOURNAL OF PLASTICITY, 97, 126-144 (2017). (DOI: 10.1016/j.ijplas.2017.05.012) (abstract)
Aliphatic isocyanurates and polyisocyanurate networks, PJ Driest and V Lenzi and LSA Marques and MMD Ramos and DJ Dijkstra and FU Richter and D Stamatialis and DW Grijpma, POLYMERS FOR ADVANCED TECHNOLOGIES, 28, 1299-1304 (2017). (DOI: 10.1002/pat.3891) (abstract)
Effects of Cyclic Loading Performance on Grain Boundary Motion of Nanocrystalline Ni, P Wang and XH Yang and D Peng, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 48A, 4977-4989 (2017). (DOI: 10.1007/s11661-017-4261-0) (abstract)
Feasibility of using bulk metallic glass for self-expandable stent applications, GP Kumar and M Jafary-Zadeh and R Tavakoli and FS Cui, JOURNAL OF BIOMEDICAL MATERIALS RESEARCH PART B-APPLIED BIOMATERIALS, 105, 1874-1882 (2017). (DOI: 10.1002/jbm.b.33718) (abstract)
Using spatial cross-correlation image analysis to characterize the influence of strain rate on plastic damage in molecular dynamics simulations, D Li and BJ Reich and DW Brenner, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 075010 (2017). (DOI: 10.1088/1361-651X/aa86c1) (abstract)
Mechanical failure of metal/ceramic interfacial regions under shear loading, XM Zhang and B Zhang and Y Mu and S Shao and CD Wick and BR Ramachandran and WJ Meng, ACTA MATERIALIA, 138, 224-236 (2017). (DOI: 10.1016/j.actamat.2017.07.053) (abstract)
Deformation response of AgCu interfaces investigated by in situ and ex situ TEM straining and MD simulations, BP Eftink and A Li and I Szlufarska and NA Mara and IM Robertson, ACTA MATERIALIA, 138, 212-223 (2017). (DOI: 10.1016/j.actamat.2017.07.051) (abstract)
Electronic, optical and thermal properties of highly stretchable 2D carbon Ene-yne graphyne, B Mortazavi and M Shahrokhi and T Rabczuk and LFC Pereira, CARBON, 123, 344-353 (2017). (DOI: 10.1016/j.carbon.2017.07.066) (abstract)
Presence of retained crystalline seed necessary for bicrystal-liquid- bicrystal phase transformation, KV Reddy and M Meraj and S Pal, JOURNAL OF CRYSTAL GROWTH, 475, 307-315 (2017). (DOI: 10.1016/j.jcrysgro.2017.07.008) (abstract)
The characterisation of the "X'' crystal structure in the Stillinger- Weber potential, D Fijan and M Wilson, CHEMICAL PHYSICS LETTERS, 685, 316-321 (2017). (DOI: 10.1016/j.cplett.2017.07.083) (abstract)
Interaction between polymer-coated carbon nanotubes with coarse-grained computations, MD Vo and DV Papavassiliou, CHEMICAL PHYSICS LETTERS, 685, 77-83 (2017). (DOI: 10.1016/j.cplett.2017.07.037) (abstract)
Wetting kinetics of nanodroplets on lyophilic nanopillar-arrayed surfaces: A molecular dynamics study, DY Zong and Z Yang and YY Duan, CHEMICAL PHYSICS LETTERS, 685, 27-33 (2017). (DOI: 10.1016/j.cplett.2017.07.013) (abstract)
Solute effects on edge dislocation pinning in complex alpha-Fe alloys, MI Pascuet and E Martinez and G Monnet and L Malerba, JOURNAL OF NUCLEAR MATERIALS, 494, 311-321 (2017). (DOI: 10.1016/j.jnucmat.2017.07.049) (abstract)
Optimization of NBED simulations for disc-detection measurements, T Grieb and FF Krause and C Mahr and D Zillmann and K Muller-Caspary and M Schowalter and A Rosenauer, ULTRAMICROSCOPY, 181, 50-60 (2017). (DOI: 10.1016/j.ultramic.2017.04.015) (abstract)
Influence of Momentum and Energy on Materials: An Experimental and Molecular Dynamics Approach for Impact Phenomena, H Winkelmann and H Rojacz and SJ Eder and M Varga and S Nugent, STEEL RESEARCH INTERNATIONAL, 88, 1600445 (2017). (DOI: 10.1002/srin.201600445) (abstract)
Ultrathin thermoresponsive self-folding 3D graphene, WA Xu and Z Qin and CT Chen and HR Kwag and QL Ma and A Sarkar and MJ Buehler and DH Gracias, SCIENCE ADVANCES, 3, e1701084 (2017). (DOI: 10.1126/sciadv.1701084) (abstract)
Thermal conductivity of Cu2Se taking into account the influence of mobile copper ions, LP Bulat and AA Ivanov and VB Osvenskii and DA Pshenay-Severin and AI Sorokin, PHYSICS OF THE SOLID STATE, 59, 2097-2102 (2017). (DOI: 10.1134/S1063783417100080) (abstract)
Pressure-driven water permeation through multilayer graphene nanosheets, HT Kieu and B Liu and K Zhou and AWK Law, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 254, 1700074 (2017). (DOI: 10.1002/pssb.201700074) (abstract)
Implementation of rotational resistance models: A critical appraisal, X Huang and KJ Hanley and C O'Sullivan and CY Kwok, PARTICUOLOGY, 34, 14-23 (2017). (DOI: 10.1016/j.partic.2016.08.007) (abstract)
Molecular mobility in carbon dioxide hydrates, ZM Jendi and P Servio and AD Rey, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2, 500-506 (2017). (DOI: 10.1039/c7me00041c) (abstract)
Pullout Behavior of Large-diameter Collapsed Double-walled Carbon Nanotubes, T Ma and HF Tan and JZ Wei, JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, 32, 1001-1007 (2017). (DOI: 10.1007/s11595-017-1702-y) (abstract)
Reduced grain boundary energies in rare-earth doped MgAl2O4 spinel and consequent grain growth inhibition, MM Hasan and PP Dholabhai and S Dey and BP Uberuaga and RHR Castro, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 37, 4043-4050 (2017). (DOI: 10.1016/j.jeurceramsoc.2017.04.073) (abstract)
A multiscale approach to predict the mixed gas separation performance of glassy polymeric membranes for CO2 capture: the case of CO2/CH4 mixture in Matrimid (R), E Ricci and M Minelli and MG De Angelis, JOURNAL OF MEMBRANE SCIENCE, 539, 88-100 (2017). (DOI: 10.1016/j.memsci.2017.05.068) (abstract)
Stability of stacking fault tetrahedron in twin boundary bicrystal copper under shear, LP Wu and WS Yu and SL Hu and SP Shen, INTERNATIONAL JOURNAL OF PLASTICITY, 97, 246-258 (2017). (DOI: 10.1016/j.ijplas.2017.06.005) (abstract)
Shock responses of nanoporous aluminum by molecular dynamics simulations, MZ Xiang and JZ Cui and YT Yang and Y Liao and K Wang and Y Chen and J Chen, INTERNATIONAL JOURNAL OF PLASTICITY, 97, 24-45 (2017). (DOI: 10.1016/j.ijplas.2017.05.008) (abstract)
Visualization of fracture progression in peridynamics, M Bussler and P Diehl and D Pfluger and S Frey and F Sadlo and T Ertl and MA Schweitzer, COMPUTERS & GRAPHICS-UK, 67, 45-57 (2017). (DOI: 10.1016/j.cag.2017.05.003) (abstract)
celIGPU: Massively parallel simulations of dynamic vertex models, DM Sussman, COMPUTER PHYSICS COMMUNICATIONS, 219, 400-406 (2017). (DOI: 10.1016/j.cpc.2017.06.001) (abstract)
A plate model for multilayer graphene sheets and its finite element implementation via corotational formulation, M Kim and S Im, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 325, 102-138 (2017). (DOI: 10.1016/j.cma.2017.06.034) (abstract)
Thermal characteristics of graphene nanosheet with graphane domains of varying morphologies, AR Wei and YF Li and Y Li and H Ye, COMPUTATIONAL MATERIALS SCIENCE, 138, 192-198 (2017). (DOI: 10.1016/j.commatsci.2017.06.037) (abstract)
Observation of deflagration wave in energetic materials using reactive molecular dynamics, K Joshi and S Chaudhuri, COMBUSTION AND FLAME, 184, 20-29 (2017). (DOI: 10.1016/j.combustflame.2017.05.009) (abstract)
Adhesionless and near-ideal contact behavior of graphene on Cu thin film, M Hammad and JJ Adjizian and CH Sacre and B Huet and JC Charlier and JP Raskin and T Pardoen, CARBON, 122, 446-450 (2017). (DOI: 10.1016/j.carbon.2017.06.037) (abstract)
Water and salt permeability of monolayer graph-n-yne: Molecular dynamics simulations, BZ Wu and HB Jin and JR Yin and W Zhang and XQ Tang and P Zhang and YH Ding, CARBON, 123, 688-694 (2017). (DOI: 10.1016/j.carbon.2017.08.005) (abstract)
Molecular dynamics study of phonon transport in graphyne nanotubes, A Ramazani and A Reihani and A Soleimani and R Larson and V Sundararaghavan, CARBON, 123, 635-644 (2017). (DOI: 10.1016/j.carbon.2017.07.093) (abstract)
Heat flow diversion in supported graphene nanomesh, AY Nobakht and S Shin and KD Kihm and DC Marable and W Lee, CARBON, 123, 45-53 (2017). (DOI: 10.1016/j.carbon.2017.07.025) (abstract)
Thermal transport characterization of hexagonal boron nitride nanoribbons using molecular dynamics simulation, AI Khan and IA Navid and M Noshin and S Subrina, AIP ADVANCES, 7, 105110 (2017). (DOI: 10.1063/1.4997036) (abstract)
Molecular Dynamics Simulations and Experimental Investigations of Atomic Diffusion Behavior at Bonding Interface in an Explosively Welded Al/Mg Alloy Composite Plate, TT Zhang and WX Wang and J Zhou and XQ Cao and RS Xie and Y Wei, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 30, 983-991 (2017). (DOI: 10.1007/s40195-017-0628-x) (abstract)
Formation of prismatic loops in AlN and GaN under nanoindentation, HG Xiang and HT Li and T Fu and C Huang and XH Peng, ACTA MATERIALIA, 138, 131-139 (2017). (DOI: 10.1016/j.actamat.2017.06.045) (abstract)
The effect of grain orientation on nanoindentation behavior of model austenitic alloy Fe-20Cr-25Ni, TY Chen and LZ Tan and ZZ Lu and HX Xu, ACTA MATERIALIA, 138, 83-91 (2017). (DOI: 10.1016/j.actamat.2017.07.028) (abstract)
Atomistic study of hydrogen embrittlement of grain boundaries in nickel: II. Decohesion, A Tehranchi and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 075013 (2017). (DOI: 10.1088/1361-651X/aa87a6) (abstract)
Modelling parallel overhead from simple run-time records, S Hofinger and E Haunschmid, JOURNAL OF SUPERCOMPUTING, 73, 4390-4406 (2017). (DOI: 10.1007/s11227-017-2023-9) (abstract)
Atomistic to coarse grained simulations of diffusion of small molecules into polymeric matrix, EQ Lin and XR You and RM Kriegel and RD Moffitt and RC Batra, COMPUTATIONAL MATERIALS SCIENCE, 138, 448-461 (2017). (DOI: 10.1016/j.commatsci.2017.07.011) (abstract)
Investigation into the effect of doping of boron and nitrogen atoms in the mechanical properties of single-layer polycrystalline graphene, M Izadifar and R Abadi and AN Jam and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 138, 435-447 (2017). (DOI: 10.1016/j.commatsci.2017.06.038) (abstract)
Molecular simulations of cement based materials: A comparison between first principles and classical force field calculations, SM Mutisya and JM de Almeida and CR Miranda, COMPUTATIONAL MATERIALS SCIENCE, 138, 392-402 (2017). (DOI: 10.1016/j.commatsci.2017.07.009) (abstract)
Effect of the accuracy of interatomic force constants on the prediction of lattice thermal conductivity, H Xie and XK Gu and H Bao, COMPUTATIONAL MATERIALS SCIENCE, 138, 368-376 (2017). (DOI: 10.1016/j.commatsci.2017.06.047) (abstract)
Kinetics of dislocation cross-slip: A molecular dynamics study, E Oren and E Yahel and G Makov, COMPUTATIONAL MATERIALS SCIENCE, 138, 246-254 (2017). (DOI: 10.1016/j.commatsci.2017.06.039) (abstract)
Beat phenomenon in metal nanowires: A molecular dynamics study, ZQ Zheng and E Li and N Ding and X Xu, COMPUTATIONAL MATERIALS SCIENCE, 138, 117-127 (2017). (DOI: 10.1016/j.commatsci.2017.06.024) (abstract)
Strength and plastic deformation behavior of nanolaminate composites with pre-existing dislocations, M Damadam and S Shao and I Salehinia and I Mastorakos and G Ayoub and HM Zbib, COMPUTATIONAL MATERIALS SCIENCE, 138, 42-48 (2017). (DOI: 10.1016/j.commatsci.2017.06.016) (abstract)
Molecular dynamics simulation studies on the influence of aspect ratio on tensile deformation and failure behaviour of (100) copper nanowires, P Rohith and G Sainath and BK Choudhary, COMPUTATIONAL MATERIALS SCIENCE, 138, 34-41 (2017). (DOI: 10.1016/j.commatsci.2017.06.019) (abstract)
Microstructural investigation of the hardening mechanism in fcc crystals during high rate deformations, M Yaghoobi and GZ Voyiadjis, COMPUTATIONAL MATERIALS SCIENCE, 138, 10-15 (2017). (DOI: 10.1016/j.commatsci.2017.06.003) (abstract)
How precise can atoms of a nanocluster be located in 3D using a tilt series of scanning transmission electron microscopy images?, M Alania and A De Backer and I Lobato and FF Krause and D Van Dyck and A Rosenauer and S Van Aert, ULTRAMICROSCOPY, 181, 134-143 (2017). (DOI: 10.1016/j.ultramic.2016.12.013) (abstract)
Influence of surface relaxation of strained layers on atomic resolution ADF imaging, A Beyer and L Duschek and J Belz and JO Oelerich and K Jandieri and K Volz, ULTRAMICROSCOPY, 181, 8-16 (2017). (DOI: 10.1016/j.ultramic.2017.04.019) (abstract)
Computational simulation study of the influence of faujasite Si/Al ratio on CO2 capture by temperature swing adsorption, H Prats and D Bahamon and X Gimenez and P Gamallo and R Sayos, JOURNAL OF CO2 UTILIZATION, 21, 261-269 (2017). (DOI: 10.1016/j.jcou.2017.07.013) (abstract)
Atomistic simulations of graphite etching at realistic time scales, DUB Aussems and KM Bal and TW Morgan and MCMV De Sandenac and EC Neyts, CHEMICAL SCIENCE, 8, 7160-7168 (2017). (DOI: 10.1039/c7sc02763j) (abstract)
Glycan Reader is improved to recognize most sugar types and chemical modifications in the Protein Data Bank, SJ Park and J Lee and DS Patel and HJ Ma and HS Lee and S Jo and W Im, BIOINFORMATICS, 33, 3051-3057 (2017). (DOI: 10.1093/bioinformatics/btx358) (abstract)
Synergistic effect of temperature and point defect on the mechanical properties of single layer and bi-layer graphene, S Debroy and VP Kumar and KV Sekhar and SG Acharyya and A Acharyya, SUPERLATTICES AND MICROSTRUCTURES, 110, 205-214 (2017). (DOI: 10.1016/j.spmi.2017.08.040) (abstract)
Salt Responsive Morphologies of ssDNA-Based Triblock Polyelectrolytes in Semi-Dilute Regime: Effect of Volume Fractions and Polyelectrolyte Length, NK Li and H Kuang and WH Fuss and S Zauscher and E Kokkoli and YG Yingling, MACROMOLECULAR RAPID COMMUNICATIONS, 38, 1700422 (2017). (DOI: 10.1002/marc.201700422) (abstract)
Molecular-Dynamics-Derived Gas-Surface Models for Use in Direct- Simulation Monte Carlo, NA Mehta and DA Levin, JOURNAL OF THERMOPHYSICS AND HEAT TRANSFER, 31, 757-771 (2017). (DOI: 10.2514/1.T4934) (abstract)
Estimation of adsorbed-phase density of methane in realistic overmature kerogen models using molecular simulations for accurate gas in place calculations, F Perez and D Devegowda, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 46, 865-872 (2017). (DOI: 10.1016/j.jngse.2017.08.008) (abstract)
Investigation of the 'double cross' splitting mechanism of single- crystal diamond under nanoindentation via molecular dynamics simulation, LY Wang and H Ke and J Ma and J Liu, JOURNAL OF MOLECULAR MODELING, 23, 299 (2017). (DOI: 10.1007/s00894-017-3467-9) (abstract)
Investigation of thermal transport behavior in YSZ and LZ/YSZ coupled system between 1273 and 1473 K using molecular dynamics simulation, XZ Wang and QY Chen and S Pilla and GY Liang, JOURNAL OF MOLECULAR LIQUIDS, 244, 464-468 (2017). (DOI: 10.1016/j.molliq.2017.09.001) (abstract)
Water distribution in layers of an aqueous film on the titanium dioxide surface: A molecular dynamic simulation approach, KH Babazadeh and M Foroutan, JOURNAL OF MOLECULAR LIQUIDS, 244, 291-300 (2017). (DOI: 10.1016/j.molliq.2017.09.020) (abstract)
Selective cation depletion from an ionic liquid droplet under an electric field, MM Ahn and YD Yang and DJ Im and JM Oh and IS Kang, JOURNAL OF MOLECULAR LIQUIDS, 244, 117-123 (2017). (DOI: 10.1016/j.molliq.2017.08.114) (abstract)
MD study of structure and dynamic properties of the 1-n-alkyl-3-methylimidazolium tris(perfluoroalkyl)trifluorophosphate ionic liquids, K Gholizadeh and S Yeganegi and AA Rostami, JOURNAL OF MOLECULAR LIQUIDS, 244, 77-84 (2017). (DOI: 10.1016/j.molliq.2017.08.107) (abstract)
Oligolignols within lignin-adhesive formulations drive their Young's modulus: A ReaxFF-MD study, P Lopez-Albarran and A Pizzi and P Navarro- Santos and R Hernandez-Esparza and J Garza, INTERNATIONAL JOURNAL OF ADHESION AND ADHESIVES, 78, 227-233 (2017). (DOI: 10.1016/j.ijadhadh.2017.08.003) (abstract)
Molecular dynamics simulation method applied to nanocavities replication via injection moulding, J Pina-Estany and AA Garcia- Granada, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 87, 1-5 (2017). (DOI: 10.1016/j.icheatmasstransfer.2017.06.018) (abstract)
Reliability of Constant Charge Method for Molecular Dynamics Simulations on EDLCs in Nanometer and Sub-Nanometer Spaces, JY Yang and Z Bo and HC Yang and HL Qi and J Kong and JH Yan and KF Cen, CHEMELECTROCHEM, 4, 2486-2493 (2017). (DOI: 10.1002/celc.201700447) (abstract)
Molecular Dynamics Simulation of Crack Propagation in Nanoscale Polycrystal Nickel Based on Different Strain Rates, YQ Zhang and SY Jiang, METALS, 7, 432 (2017). (DOI: 10.3390/met7100432) (abstract)
Size Effect and Deformation Mechanism in Twinned Copper Nanowires, JP Sun and C Li and J Han and XY Shao and XW Yang and H Liu and D Song and AB Ma, METALS, 7, 438 (2017). (DOI: 10.3390/met7100438) (abstract)
Molecular Mechanics of the Moisture Effect on Epoxy/Carbon Nanotube Nanocomposites, LH Tam and C Wu, NANOMATERIALS, 7, 324 (2017). (DOI: 10.3390/nano7100324) (abstract)
Morphological Expressions of Crater Infill Collapse: Model Simulations of Chaotic Terrains on Mars, M Roda and G Marketos and J Westerweel and R Govers, GEOCHEMISTRY GEOPHYSICS GEOSYSTEMS, 18, 3687-3699 (2017). (DOI: 10.1002/2017GC006933) (abstract)
Torsional behavior of chiral single-walled and double-walled carbon nanotubes, H Dian-Rong and Z Lei and D Ya-Fei and L Cheng-Lin, MATERIALS RESEARCH EXPRESS, 4, 105004 (2017). (DOI: 10.1088/2053-1591/aa8c93) (abstract)
A comparative study of mechanical properties of Ni < 001 > nanowires from atomistic calculations, M Muralles and D Choi and B Lee, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 31, 4887-4893 (2017). (DOI: 10.1007/s12206-017-0936-0) (abstract)
Anomalous boundary deformation induced by enclosed active particles, WD Tian and Y Gu and YK Guo and K Chen, CHINESE PHYSICS B, 26, 100502 (2017). (DOI: 10.1088/1674-1056/26/10/100502) (abstract)
Accelerating large-scale phase-field simulations with GPU, XM Shi and HB Huang and GP Cao and XQ Ma, AIP ADVANCES, 7, 105216 (2017). (DOI: 10.1063/1.5003709) (abstract)
First-principles investigation of oxygen-excess defects in amorphous silica, ZH Chen and JW Wang and Y Song and X Zuo, AIP ADVANCES, 7, 105118 (2017). (DOI: 10.1063/1.4998280) (abstract)
Thermal Energy Transport across Hard-Soft Interfaces, XF Wei and T Zhang and TF Luo, ACS ENERGY LETTERS, 2, 2283-2292 (2017). (DOI: 10.1021/acsenergylett.7b00570) (abstract)
An efficient size-dependent shear deformable shell model and molecular dynamics simulation for axial instability analysis of silicon nanoshells, S Sahmani and MM Aghdam and M Bahrami, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 77, 263-279 (2017). (DOI: 10.1016/j.jmgm.2017.08.015) (abstract)
Effect of voids on nanoindentation response of Fe-10% Cr alloys using molecular dynamics simulation, M Abu-Shams and I Shabib, MATERIALS EXPRESS, 7, 329-340 (2017). (DOI: 10.1166/mex.2017.1384) (abstract)
Hybrid Atomistic-Continuum Simulation of Nanostructure Defect-Induced Bubble Growth, YJ Mao and B Zhang and CL Chen and YW Zhang, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 139, 104503 (2017). (DOI: 10.1115/1.4036692) (abstract)
An interaction potential to study the thermal structure evolution of a thermoelectric material: -Cu2Se, S Namsani and B Gahtori and S Auluck and JK Singh, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 2161-2170 (2017). (DOI: 10.1002/jcc.24865) (abstract)
GENESIS 1.1: A hybrid-parallel molecular dynamics simulator with enhanced sampling algorithms on multiple computational platforms, C Kobayashi and J Jung and Y Matsunaga and T Mori and T Ando and K Tamura and M Kamiya and Y Sugita, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 2193-2206 (2017). (DOI: 10.1002/jcc.24874) (abstract)
Simulation study of the effect of strain rate on the mechanical properties and tensile deformation of gold nanowire, GJ Shi and JG Wang and ZY Hou and Z Wang and RS Liu, MODERN PHYSICS LETTERS B, 31, 1750247 (2017). (DOI: 10.1142/S0217984917502475) (abstract)
Wrinkling and wrinkling-suppression in graphene membranes with frozen zone, M Li and YZ Niu and HP Wu and XP Zhang and YJ Luo and Z Kang, THIN SOLID FILMS, 638, 345-353 (2017). (DOI: 10.1016/j.tsf.2017.08.009) (abstract)
Defects at the Si(001)/a-SiO2 interface: Analysis of structures generated with classical force fields and density functional theory, E Mehes and CH Patterson, PHYSICAL REVIEW MATERIALS, 1, 044602 (2017). (DOI: 10.1103/PhysRevMaterials.1.044602) (abstract)
The Quasi-Coarse-Grained Dynamics Method to Unravel the Mesoscale Evolution of Defects/Damage during Shock Loading and Spall Failure of Polycrystalline Al Microstructures, G Agarwal and RR Valisetty and RR Namburu and AM Rajendran and AM Dongare, SCIENTIFIC REPORTS, 7, 12376 (2017). (DOI: 10.1038/s41598-017-12340-4) (abstract)
Synthesis of 2D/3D carbon hybrids by heterogeneous space-confined effect for electrochemical energy storage, S Zhu and K Xu and SM Sui and JJ Li and LY Ma and CN He and EZ Liu and F He and CS Shi and L Miao and JJ Jiang and NQ Zhao, JOURNAL OF MATERIALS CHEMISTRY A, 5, 19175-19183 (2017). (DOI: 10.1039/c7ta05710e) (abstract)
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces, M Fitzner and L Joly and M Ma and GC Sosso and A Zen and A Michaelides, JOURNAL OF CHEMICAL PHYSICS, 147, 121102 (2017). (DOI: 10.1063/1.4997698) (abstract)
Smoothed particle hydrodynamics study of the roughness effect on contact angle and droplet flow, E Shigorina and J Kordilla and AM Tartakovsky, PHYSICAL REVIEW E, 96, 033115 (2017). (DOI: 10.1103/PhysRevE.96.033115) (abstract)
Morphology of a self-doped conducting oligomer for green energy applications, JF Franco-Gonzalez and E Pavlopoulou and E Stavrinidou and R Gabrielsson and DT Simon and M Berggren and IV Zozoulenko, NANOSCALE, 9, 13717-13724 (2017). (DOI: 10.1039/c7nr04617k) (abstract)
Unusually low and density-insensitive thermal conductivity of three- dimensional gyroid graphene, GS Jung and J Yeo and ZT Tian and Z Qin and MJ Buehler, NANOSCALE, 9, 13477-13484 (2017). (DOI: 10.1039/c7nr04455k) (abstract)
Diffusion, Nucleation, and Self-Optimization in the Forming Process of Graphene in Annealed Nickel-Carbon Alloy, YF Li and Y Wu and Y Zhou and J Li and YR Duan and T Li and ZY Zhao and H Li, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 21001-21010 (2017). (DOI: 10.1021/acs.jpcc.7b06620) (abstract)
Structural and Dynamic Heterogeneity of Capillary Wave Fronts at Aqueous Interfaces, TC Zhou and A McCue and Y Ghadar and I Bako and AE Clark, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9052-9062 (2017). (DOI: 10.1021/acs.jpcb.7b07406) (abstract)
The optimal particle-mesh interpolation basis, H Wang and J Fang and XY Gao, JOURNAL OF CHEMICAL PHYSICS, 147, 124107 (2017). (DOI: 10.1063/1.4994857) (abstract)
Molecular dynamics with rigid bodies: Alternative formulation and assessment of its limitations when employed to simulate liquid water, AJ Silveira and CRA Abreu, JOURNAL OF CHEMICAL PHYSICS, 147, 124104 (2017). (DOI: 10.1063/1.5003636) (abstract)
Molecular simulation study of CO2 and N-2 absorption in a phosphonium based organic ionic plastic crystal, VS Kandagal and FF Chen and E Jonsson and JM Pringle and M Forsyth, JOURNAL OF CHEMICAL PHYSICS, 147, 124703 (2017). (DOI: 10.1063/1.4993654) (abstract)
Interlayer shear behaviors of graphene-carbon nanotube network, HS Qin and YL Liu, JOURNAL OF APPLIED PHYSICS, 122, 125108 (2017). (DOI: 10.1063/1.4992025) (abstract)
Shock-wave propagation and reflection in semicrystalline polyethylene: A molecular-level investigation, RM Elder and TC O'Connor and TL Chantawansri and YR Sliozberg and TW Sirk and IC Yeh and MO Robbins and JW Andzelm, PHYSICAL REVIEW MATERIALS, 1, 043606 (2017). (DOI: 10.1103/PhysRevMaterials.1.043606) (abstract)
Elastic-plastic properties of graphene engineered by oxygen functional groups, Y Hou and YB Zhu and XY Liu and ZH Dai and LQ Liu and HA Wu and Z Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 385305 (2017). (DOI: 10.1088/1361-6463/aa7fd4) (abstract)
Graphene-Titanium Interfaces from Molecular Dynamics Simulations, AF Fonseca and T Liang and DF Zhang and K Choudhary and SR Phillpot and SB Sinnott, ACS APPLIED MATERIALS & INTERFACES, 9, 33288-33297 (2017). (DOI: 10.1021/acsami.7b09469) (abstract)
Nonequilibrium Chromosome Looping via Molecular Slip Links, CA Brackley and J Johnson and D Michieletto and AN Morozov and M Nicodemi and PR Cook and D Marenduzzo, PHYSICAL REVIEW LETTERS, 119, 138101 (2017). (DOI: 10.1103/PhysRevLett.119.138101) (abstract)
Atomistic Simulation of a Thermoplastic Polyurethane and Micromechanical Modeling, N Lempesis and PJ in 't Veld and GC Rutledge, MACROMOLECULES, 50, 7399-7409 (2017). (DOI: 10.1021/acs.macromol.7b01296) (abstract)
Structure and Dynamics of Ionic Block Copolymer Melts: Computational Study, D Aryal and A Agrawal and D Perahia and GS Grest, MACROMOLECULES, 50, 7388-7398 (2017). (DOI: 10.1021/acs.macromol.7b00724) (abstract)
Investigation of the Effects of Sodium Dicarboxylates on the Crystal Habit of Calcium Sulfate alpha-Hemihydrate, YB Tang and JM Gao, LANGMUIR, 33, 9637-9644 (2017). (DOI: 10.1021/acs.langmuir.7b02380) (abstract)
PRISM Theory Study of Amphiphilic Block Copolymer Solutions with Varying Copolymer Sequence and Composition, I Lyubimov and DJ Beltran- Villegas and A Jayaraman, MACROMOLECULES, 50, 7419-7431 (2017). (DOI: 10.1021/acs.macromol.7b01419) (abstract)
Domain Spacing and Composition Profile Behavior in Salt-Doped Cyclic vs Linear Block Polymer Thin Films: A Joint Experimental and Simulation Study, TE Gartner and T Kubo and Y Seo and M Tansky and LM Hall and BS Sumerlin and TH Epps, MACROMOLECULES, 50, 7169-7176 (2017). (DOI: 10.1021/acs.macromol.7b01338) (abstract)
Polymer-Grafted Nanoparticle Membranes with Controllable Free Volume, CR Bilchak and E Buenning and M Asai and K Zhang and CJ Duming and SK Kumar and YC Huang and BC Benicewicz and DW Gidley and SW Cheng and AP Sokolov and M Minelli and F Doghieri, MACROMOLECULES, 50, 7111-7120 (2017). (DOI: 10.1021/acs.macromol.7b01428) (abstract)
Increasing fracture strength in bulk metallic glasses using ultrasonic nanocrystal surface modification, C Ma and HF Qin and ZC Ren and SC O'Keeffe and J Stevick and GL Doll and YL Dong and B Winiarski and C Ye, JOURNAL OF ALLOYS AND COMPOUNDS, 718, 246-253 (2017). (DOI: 10.1016/j.jallcom.2017.05.056) (abstract)
Nanoscale simulation of the lithium ion interaction with defective silicene, AY Galashev and KA Ivanichkina, PHYSICS LETTERS A, 381, 3079-3083 (2017). (DOI: 10.1016/j.physleta.2017.07.040) (abstract)
Discrete breathers in graphane in thermal equilibrium, JA Baimova and RT Murzaev and AI Rudskoy, PHYSICS LETTERS A, 381, 3049-3053 (2017). (DOI: 10.1016/j.physleta.2017.07.027) (abstract)
Ab initio molecular dynamics simulations of SO2 solvation in choline chloride/glycerol deep eutectic solvent, A Korotkevich and DS Firaha and AAH Padua and B Kirchner, FLUID PHASE EQUILIBRIA, 448, 59-68 (2017). (DOI: 10.1016/j.fluid.2017.03.024) (abstract)
Effects of viscous heating and wall-fluid interaction energy on rate- dependent slip behavior of simple fluids, LY Bao and NV Priezjev and HB Hu and K Luo, PHYSICAL REVIEW E, 96, 033110 (2017). (DOI: 10.1103/PhysRevE.96.033110) (abstract)
How nanobubbles lose stability: Effects of surfactants, QX Xiao and YW Liu and ZJ Guo and ZP Liu and XR Zhang, APPLIED PHYSICS LETTERS, 111, 131601 (2017). (DOI: 10.1063/1.5000831) (abstract)
Effect of room temperature lattice vibration on the electron transport in graphene nanoribbons, YY Liu and BL Li and SZ Chen and XW Jiang and KQ Chen, APPLIED PHYSICS LETTERS, 111, 133107 (2017). (DOI: 10.1063/1.4999127) (abstract)
Structural and dynamical characterization of water on the Au (100) and graphene surfaces: A molecular dynamics simulation approach, M Foroutan and M Darvishi and SM Fatemi, PHYSICAL REVIEW E, 96, 033312 (2017). (DOI: 10.1103/PhysRevE.96.033312) (abstract)
Photonic band structure of diamond colloidal crystals in a cholesteric liquid crystal, S Changizrezaei and C Denniston, PHYSICAL REVIEW E, 96, 032702 (2017). (DOI: 10.1103/PhysRevE.96.032702) (abstract)
What makes a good descriptor for heterogeneous ice nucleation on OH- patterned surfaces, P Pedevilla and M Fitzner and A Michaelides, PHYSICAL REVIEW B, 96, 115441 (2017). (DOI: 10.1103/PhysRevB.96.115441) (abstract)
Controllable multicompartment morphologies from cooperative self- assembly of copolymer-copolymer blends, ZK Wang and SQ Sun and CL Li and SQ Hu and R Faller, SOFT MATTER, 13, 5877-5887 (2017). (DOI: 10.1039/c7sm01194f) (abstract)
Coherent and incoherent phonon transport in a graphene and nitrogenated holey graphene superlattice, XY Wang and M Wang and Y Hong and ZR Wang and JC Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 24240-24248 (2017). (DOI: 10.1039/c7cp04219a) (abstract)
Self-assembly of a nanotube from a black phosphorus nanoribbon on a string of fullerenes at low temperature, K Cai and J Shi and LN Liu and QH Qin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 24009-24017 (2017). (DOI: 10.1039/c7cp04427e) (abstract)
From Linear to Foldamer and Assembly: Hierarchical Transformation of a Coplanar Conjugated Polymer into a Microsphere, S Kushida and O Oki and H Saito and J Kuwabara and T Kanbara and M Tashiro and M Katouda and Y Imamura and Y Yamamoto, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 4580-4586 (2017). (DOI: 10.1021/acs.jpclett.7b02102) (abstract)
Photoisomers of Azobenzene Star with a Flat Core: Theoretical Insights into Multiple States from DFT and MD Perspective, M Koch and M Saphiannikova and S Santer and O Guskova, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 8854-8867 (2017). (DOI: 10.1021/acs.jpcb.7b07350) (abstract)
Entropy based fingerprint for local crystalline order, PM Piaggi and M Parrinello, JOURNAL OF CHEMICAL PHYSICS, 147, 114112 (2017). (DOI: 10.1063/1.4998408) (abstract)
Crystalline structures of particles interacting through the harmonic- repulsive pair potential, VA Levashov, JOURNAL OF CHEMICAL PHYSICS, 147, 114503 (2017). (DOI: 10.1063/1.5002536) (abstract)
The Eukaryotic CO2-Concentrating Organelle Is Liquid-like and Exhibits Dynamic Reorganization, ESF Rosenzweig and B Xu and LK Cuellar and A Martinez-Sanchez and M Schaffer and M Strauss and HN Cartwright and P Ronceray and JM Plitzko and F Forster and NS Wingreen and BD Engel and LCM Mackinder and MC Jonikas, CELL, 171, 148-+ (2017). (DOI: 10.1016/j.cell.2017.08.008) (abstract)
Study of the conformation of polyelectrolyte aggregates using coarse- grained molecular dynamics simulations, T Mima and T Kinjo and S Yamakawa and R Asahi, SOFT MATTER, 13, 5991-5999 (2017). (DOI: 10.1039/c7sm01196b) (abstract)
Single-Walled Carbon Nanotube Engendered Pseudo-1D Morphologies of Silver Nanowire, S Kumar and VC Srivastava and GK Mandal and SK Pattanayek and KL Sahoo, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 20468-20480 (2017). (DOI: 10.1021/acs.jpcc.7b05973) (abstract)
Controlling Clay Swelling-Shrinkage with Inorganic Nanoparticles: A Molecular Dynamics Study, LS de Lara and VA Rigo and CR Miranda, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 20266-20271 (2017). (DOI: 10.1021/acs.jpcc.7b05130) (abstract)
Solvation structure and dynamics of Ag+ in aqueous ammonia solutions: A molecular simulation study, S Sansotta and D Zahn, JOURNAL OF CHEMICAL PHYSICS, 147, 114506 (2017). (DOI: 10.1063/1.5003654) (abstract)
Fabrication of an ideal nanoring from a black phosphorus nanoribbon upon movable bundling carbon nanotubes, K Cai and J Shi and LN Liu and QH Qin, NANOTECHNOLOGY, 28, 385603 (2017). (DOI: 10.1088/1361-6528/aa800f) (abstract)
Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics, R Perriot and BP Uberuaga and RJ Zamora and D Perez and AF Voter, NATURE COMMUNICATIONS, 8, 618 (2017). (DOI: 10.1038/s41467-017-00708-z) (abstract)
Revealing the Effect of Irradiation on Cement Hydrates: Evidence of a Topological Self-Organization, NMA Krishnan and B Wang and G Sant and JC Phillips and M Bauchy, ACS APPLIED MATERIALS & INTERFACES, 9, 32377-32385 (2017). (DOI: 10.1021/acsami.7b09405) (abstract)
A ring-polymer model shows how macromolecular crowding controls chromosome-arm organization in Escherichia coli, C Jeon and Y Jung and BY Ha, SCIENTIFIC REPORTS, 7, 11896 (2017). (DOI: 10.1038/s41598-017-10421-y) (abstract)
A universal strategy for the creation of machine learning-based atomistic force fields, TD Huan and R Batra and J Chapman and S Krishnan and L Chen and R Ramprasad, NPJ COMPUTATIONAL MATERIALS, 3, 37 (2017). (DOI: 10.1038/s41524-017-0042-y) (abstract)
Coexistence of Normal and Auxetic Behavior in a Thermally and Chemically Stable sp(3) Nanothread: Poly5asterane, B Saha and SM Pratik and A Datta, CHEMISTRY-A EUROPEAN JOURNAL, 23, 12917-12923 (2017). (DOI: 10.1002/chem.201702775) (abstract)
Heterogeneous nucleation and dendritic growth within undercooled liquid niobium under electrostatic levitation condition, SJ Yang and L Hu and L Wang and B Wei, CHEMICAL PHYSICS LETTERS, 684, 316-320 (2017). (DOI: 10.1016/j.cplett.2017.06.046) (abstract)
Hydroxyl migration disorders the surface structure of hydroxyapatite nanoparticles, XJ Cheng and H Wu and L Zhang and XT Ma and XD Zhang and ML Yang, APPLIED SURFACE SCIENCE, 416, 901-910 (2017). (DOI: 10.1016/j.apsusc.2017.04.250) (abstract)
Atomistic simulations of focused ion beam machining of strained silicon, J Guenole and A Prakash and E Bitzek, APPLIED SURFACE SCIENCE, 416, 86-95 (2017). (DOI: 10.1016/j.apsusc.2017.04.027) (abstract)
Grain boundary and lattice diffusion in nanocrystal alpha-iron: An atomistic simulation, R Mohammadzadeh and M Mohammadzadeh, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 482, 56-64 (2017). (DOI: 10.1016/j.physa.2017.04.070) (abstract)
Effects of adsorptive water on the rupture of nanoscale liquid bridges, C Zhang and Z Liu and Y Don, APPLIED CLAY SCIENCE, 146, 487-494 (2017). (DOI: 10.1016/j.clay.2017.07.002) (abstract)
Accurate force field for molybdenum by machine learning large materials data, C Chen and Z Deng and R Tran and HM Tang and IH Chu and SP Ong, PHYSICAL REVIEW MATERIALS, 1, 043603 (2017). (DOI: 10.1103/PhysRevMaterials.1.043603) (abstract)
Investigation into nanoscratching mechanical response of AlCrCuFeNi high-entropy alloys using atomic simulations, ZN Wang and J Li and QH Fang and B Liu and LC Zhang, APPLIED SURFACE SCIENCE, 416, 470-481 (2017). (DOI: 10.1016/j.apsusc.2017.04.009) (abstract)
Graphene or h-BN paraffin composite structures for the thermal management of Li-ion batteries: A multiscale investigation, B Mortazavi and HL Yang and F Mohebbi and G Cuniberti and T Rabczuk, APPLIED ENERGY, 202, 323-334 (2017). (DOI: 10.1016/j.apenergy.2017.05.175) (abstract)
Importance of elastic finite-size effects: Neutral defects in ionic compounds, PA Burr and MWD Cooper, PHYSICAL REVIEW B, 96, 094107 (2017). (DOI: 10.1103/PhysRevB.96.094107) (abstract)
On the mobility of carriers at semi-coherent oxide heterointerfaces, PP Dholabhai and E Martinez and NT Brown and BP Uberuaga, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 23122-23130 (2017). (DOI: 10.1039/c7cp04884j) (abstract)
Evaluation of mapping schemes for systematic coarse graining of higher alkanes, M Dallavalle and NFA van der Vegt, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 23034-23042 (2017). (DOI: 10.1039/c7cp03926c) (abstract)
Influence of polymer architectures on diffusion in unentangled polymer melts, A Chremos and C Jeong and JF Douglas, SOFT MATTER, 13, 5778-5784 (2017). (DOI: 10.1039/c7sm01018d) (abstract)
Mimicking wettability alterations using temperature gradients for water nanodroplets, C Bakli and PDS Hari and S Chakraborty, NANOSCALE, 9, 12509-12515 (2017). (DOI: 10.1039/c7nr03320f) (abstract)
Communication: A method to compute the transport coefficient of pure fluids diffusing through planar interfaces from equilibrium molecular dynamics simulations, R Vermorel and F Oulebsir and G Galliero, JOURNAL OF CHEMICAL PHYSICS, 147, 101102 (2017). (DOI: 10.1063/1.4997865) (abstract)
On the relationship between the local segmental dynamics and the tagged monomer dynamics in lamellar phases of diblock copolymers, V Sethuraman and V Ganesan, JOURNAL OF CHEMICAL PHYSICS, 147, 104901 (2017). (DOI: 10.1063/1.5001022) (abstract)
Molybdenum disulfide and water interaction parameters, M Heiranian and YB Wu and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 147, 104706 (2017). (DOI: 10.1063/1.5001264) (abstract)
The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit, BQ Cheng and GA Tribello and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 147, 104707 (2017). (DOI: 10.1063/1.4997180) (abstract)
Interactions between coherent twin boundaries and phase transition of iron under dynamic loading and unloading, K Wang and J Chen and XY Zhang and WJ Zhu, JOURNAL OF APPLIED PHYSICS, 122, 105107 (2017). (DOI: 10.1063/1.4997320) (abstract)
Local segregation versus irradiation effects in high-entropy alloys: Steady-state conditions in a driven system, L Koch and F Granberg and T Brink and D Utt and K Albe and F Djurabekova and K Nordlund, JOURNAL OF APPLIED PHYSICS, 122, 105106 (2017). (DOI: 10.1063/1.4990950) (abstract)
Uncovering the Local Magnesium Environment in the Metal-Organic Framework Mg-2(dobpdc) Using Mg-25 NMR Spectroscopy, J Xu and ESM Blaakrneer and AS Lipton and TM McDonald and YM Liu and B Smit and JR Long and APM Kentgens and JA Reimert, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 19938-19945 (2017). (DOI: 10.1021/acs.jpcc.7b07809) (abstract)
Nonmonotonic dependence of polymer-glass mechanical response on chain bending stiffness, C Ness and VV Palyulin and R Milkus and R Elder and T Sirk and A Zaccone, PHYSICAL REVIEW E, 96, 030501 (2017). (DOI: 10.1103/PhysRevE.96.030501) (abstract)
Thermal Stability of Organic Monolayers Grafted to Si(111): Insights from ReaxFF Reactive Molecular Dynamics Simulations, FA Soria and WW Zhang and ACT van Duin and EM Patrito, ACS APPLIED MATERIALS & INTERFACES, 9, 30969-30981 (2017). (DOI: 10.1021/acsami.7b05444) (abstract)
Nanograin size effects on the strength of biphase nanolayered composites, SX Huang and IJ Beyerlein and CZ Zhou, SCIENTIFIC REPORTS, 7, 11251 (2017). (DOI: 10.1038/s41598-017-10064-z) (abstract)
Effect of Chain Rigidity on the Decoupling of Ion Motion from Segmental Relaxation in Polymerized Ionic Liquids: Ambient and Elevated Pressure Studies, Z Wojnarowska and HB Feng and Y Fu and SW Cheng and B Carroll and R Kumar and VN Novikov and AM Kisliuk and T Saito and NG Kang and JW Mays and AP Sokolov and V Bocharova, MACROMOLECULES, 50, 6710-6721 (2017). (DOI: 10.1021/acs.macromol.7b01217) (abstract)
Generating gradient germanium nanostructures by shock-induced amorphization and crystallization, ST Zhao and B Kad and CE Wehrenberg and BA Remington and EN Hahn and KL More and MA Meyers, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, 9791-9796 (2017). (DOI: 10.1073/pnas.1708853114) (abstract)
Shear-Induced Heterogeneity in Associating Polymer Gels: Role of Network Structure and Dilatancy, AK Omar and ZG Wang, PHYSICAL REVIEW LETTERS, 119, 117801 (2017). (DOI: 10.1103/PhysRevLett.119.117801) (abstract)
Dynamical Scaling and Phase Coexistence in Topologically Constrained DNA Melting, YAG Fosado and D Michieletto and D Marenduzzo, PHYSICAL REVIEW LETTERS, 119, 118002 (2017). (DOI: 10.1103/PhysRevLett.119.118002) (abstract)
Obstacle-shape effect in a two-dimensional granular silo flow field, K Endo and KA Reddy and H Katsuragi, PHYSICAL REVIEW FLUIDS, 2, 094302 (2017). (DOI: 10.1103/PhysRevFluids.2.094302) (abstract)
Vibrational Analysis of Semicrystalline Polyethylene Using Molecular Dynamics Simulation, AL Brayton and IC Yeh and JW Andzelm and GC Rutledge, MACROMOLECULES, 50, 6690-6701 (2017). (DOI: 10.1021/acs.macromol.7b00995) (abstract)
Uhlenbeck-Ford model: Phase diagram and corresponding-states analysis, RP Leite and PA Santos-Florez and M de Koning, PHYSICAL REVIEW E, 96, 032115 (2017). (DOI: 10.1103/PhysRevE.96.032115) (abstract)
Role of sulphur atoms on stress relaxation and crack propagation in monolayer MoS2, BM Wang and Z Islam and KH Zhang and K Wang and J Robinson and A Haque, NANOTECHNOLOGY, 28, 365703 (2017). (DOI: 10.1088/1361-6528/aa7d9e) (abstract)
Degradation and recovery of graphene/polymer interfaces under cyclic mechanical loading, GR Wang and EL Gao and ZH Dai and LQ Liu and ZP Xu and Z Zhang, COMPOSITES SCIENCE AND TECHNOLOGY, 149, 220-227 (2017). (DOI: 10.1016/j.compscitech.2017.06.004) (abstract)
Domains in mixtures of amphiphilic macromolecules with different stiffness of backbone, MK Glagolev and VV Vasilevskaya and AR Khokhlov, POLYMER, 125, 234-240 (2017). (DOI: 10.1016/j.polymer.2017.08.009) (abstract)
Molecular dynamics simulations and morphology analysis of TEM imaged PVDF nanofibers, J Miao and DH Reneker and M Tsige and PL Taylor, POLYMER, 125, 190-199 (2017). (DOI: 10.1016/j.polymer.2017.07.086) (abstract)
Influence of regio-irregular structures on thermal behaviour of PVDF, N Anousheh and A Soldera, POLYMER, 125, 154-160 (2017). (DOI: 10.1016/j.polymer.2017.07.084) (abstract)
Interfacial Thermal Transport in Monolayer MoS2- and Graphene-Based Devices, P Yasaei and CJ Foss and K Karis and A Behranginia and AI El- Ghandour and A Fathizadeh and J Olivares and AK Majee and CD Foster and F Khalili-Araghi and Z Aksamija and A Salehi-Khojin, ADVANCED MATERIALS INTERFACES, 4, 1700334 (2017). (DOI: 10.1002/admi.201700334) (abstract)
A structural signature of the breakdown of the Stokes-Einstein relation in metallic liquids, SP Pan and SD Feng and JW Qiao and XF Niu and WM Wang and JY Qin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 22094-22098 (2017). (DOI: 10.1039/c7cp03475j) (abstract)
The pressure-temperature phase diagram of pure Co based on first- principles calculations, CP Wang and C Li and JJ Han and LH Yan and B Deng and XJ Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 22061-22068 (2017). (DOI: 10.1039/c7cp03775a) (abstract)
Molecular insights into the effect of graphene packing on mechanical behaviors of graphene reinforced cis-1,4-polybutadiene polymer nanocomposites, YS Guo and J Liu and YP Wu and LQ Zhang and Z Wang and Y Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 22417-22433 (2017). (DOI: 10.1039/c7cp02945d) (abstract)
Topology of polymer chains under nanoscale confinement, V Satarifard and M Heidari and S Mashaghi and SJ Tans and MR Ejtehadi and A Mashaghi, NANOSCALE, 9, 12170-12177 (2017). (DOI: 10.1039/c7nr04220e) (abstract)
Nanoparticles of Various Degrees of Hydrophobicity Interacting with Lipid Membranes, CF Su and H Merlitz and H Rabbel and JU Sommer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 4069-4076 (2017). (DOI: 10.1021/acs.jpclett.7b01888) (abstract)
Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations, SH Jamali and M Ramdin and TM Becker and SK Rinwa and W Buijs and TJH Vlugt, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 8367-8376 (2017). (DOI: 10.1021/acs.jpcb.7b06547) (abstract)
Transferable coarse-grained model for perfluorosulfonic acid polymer membranes, AT Kuo and S Okazaki and W Shinoda, JOURNAL OF CHEMICAL PHYSICS, 147, 094904 (2017). (DOI: 10.1063/1.4986287) (abstract)
Atomistic simulations on ductile-brittle transition in < 111 > BCC Fe nanowires, G Sainath and BK Choudhary, JOURNAL OF APPLIED PHYSICS, 122, 095101 (2017). (DOI: 10.1063/1.4999090) (abstract)
Shocking of metallic glass to induce microstructure heterogeneity: A molecular dynamics study, C Ma and GX Wang and C Ye and YL Dong, JOURNAL OF APPLIED PHYSICS, 122, 095102 (2017). (DOI: 10.1063/1.5000366) (abstract)
Correlating Free-Volume Hole Distribution to the Glass Transition Temperature of Epoxy Polymers, A Aramoon and TD Breitzman and C Woodward and JA El-Awady, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 8399-8407 (2017). (DOI: 10.1021/acs.jpcb.7b04147) (abstract)
Coarse-Grained Modeling of Antibodies from Small-Angle Scattering Profiles, D Corbett and M Hebditch and R Keeling and P Ke and S Elcizoglou and P Sarangapani and J Pathak and CF Van der Walle and S Uddin and C Baldock and C Avendano and RA Curtis, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 8276-8290 (2017). (DOI: 10.1021/acs.jpcb.7b04621) (abstract)
Strain gradient drives shear banding in metallic glasses, ZL Tian and YJ Wang and Y Chen and LH Dai, PHYSICAL REVIEW B, 96, 094103 (2017). (DOI: 10.1103/PhysRevB.96.094103) (abstract)
Particle rearrangement and softening contributions to the nonlinear mechanical response of glasses, M Fan and K Zhang and J Schroers and MD Shattuck and CS O'Hern, PHYSICAL REVIEW E, 96, 032602 (2017). (DOI: 10.1103/PhysRevE.96.032602) (abstract)
Unusually high ratio of shear modulus to Young's modulus in a nano- structured gyroid metamaterial, JH Park and JC Lee, SCIENTIFIC REPORTS, 7, 10533 (2017). (DOI: 10.1038/s41598-017-10978-8) (abstract)
Molecular mechanics and structure of the fluid-solid interface in simple fluids, GJ Wang and NG Hadjiconstantinou, PHYSICAL REVIEW FLUIDS, 2, 094201 (2017). (DOI: 10.1103/PhysRevFluids.2.094201) (abstract)
Computational approaches for investigating interfacial adhesion phenomena of polyimide on silica glass, K Min and AR Rammohan and HS Lee and J Shin and SH Lee and S Goyal and H Park and JC Mauro and R Stewart and V Botu and H Kim and E Cho, SCIENTIFIC REPORTS, 7, 10475 (2017). (DOI: 10.1038/s41598-017-10994-8) (abstract)
Wetting kinetics of water droplets on the metallic glass, CQ Sun and HS Huang and QL Bi and YJ Lu, ACTA PHYSICA SINICA, 66, 176101 (2017). (DOI: 10.7498/aps.66.176101) (abstract)
Mutable polyelectrolyte tube arrays: mesoscale modeling and lateral force microscopy, SW Cranford and L Han and C Ortiz and MJ Buehler, SOFT MATTER, 13, 5543-5557 (2017). (DOI: 10.1039/c7sm00864c) (abstract)
Molecular dynamics investigation of a model ionic liquid lubricant for automotive applications, K Gkagkas and V Ponnuchamy and M Dasic and I Stankovic, TRIBOLOGY INTERNATIONAL, 113, 83-91 (2017). (DOI: 10.1016/j.triboint.2016.12.017) (abstract)
The structural, tribological, and theological dependency of thin hexadecane film confined between iron and iron oxide surfaces under sliding conditions, TD Ta and AK Tieu and H Zhu and B Kosasih and Q Zhu and HT Phan, TRIBOLOGY INTERNATIONAL, 113, 26-35 (2017). (DOI: 10.1016/j.triboint.2016.12.001) (abstract)
Thermal transport engineering in amorphous graphene: Non-equilibrium molecular dynamics study, S Bazrafshan and A Rajabpour, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 112, 379-386 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.04.127) (abstract)
A non-equilibrium molecular dynamics study of methane transport in clay nano-pores, S He and JC Palmer and G Qin, MICROPOROUS AND MESOPOROUS MATERIALS, 249, 88-96 (2017). (DOI: 10.1016/j.micromeso.2017.04.044) (abstract)
GPU implementations of some many-body potentials for molecular dynamics simulations, AS Minkin and AA Knizhnik and BV Potapkin, ADVANCES IN ENGINEERING SOFTWARE, 111, 43-51 (2017). (DOI: 10.1016/j.advengsoft.2016.05.013) (abstract)
Atomistic modeling of the fracture toughness of silicon and silicon- silicon interfaces, E Dontsova and R Ballarini, INTERNATIONAL JOURNAL OF FRACTURE, 207, 99-122 (2017). (DOI: 10.1007/s10704-017-0224-0) (abstract)
Anisotropic solid-liquid interface kinetics in silicon: an atomistically informed phase-field model, S Bergmann and K Albe and E Flegel and DA Barragan-Yani and B Wagner, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 065015 (2017). (DOI: 10.1088/1361-651X/aa7862) (abstract)
The impact of coulombic interactions among polar molecules and metal substrates on flow and lubrication properties, K Gkagkas and V Ponnuchamy, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 064004 (2017). (DOI: 10.1088/1361-651X/aa7ac5) (abstract)
Structural evolution of copper-silver bimetallic nanowires with core- shell structure revealed by molecular dynamics simulations, PT Li and YQ Yang and X Luo and N Jin and G Liu and Y Gao, COMPUTATIONAL MATERIALS SCIENCE, 137, 289-296 (2017). (DOI: 10.1016/j.commatsci.2017.05.040) (abstract)
Non-equilibrium molecular dynamics simulations of the spallation in Ni: Effect of vacancies, T Qiu and YN Xiong and SF Xiao and XF Li and WY Hu and HQ Deng, COMPUTATIONAL MATERIALS SCIENCE, 137, 273-281 (2017). (DOI: 10.1016/j.commatsci.2017.05.039) (abstract)
A molecular simulation study to the deformation Behaviors and the size effect of polyethylene during nanoindentation, C Peng and FL Zeng, COMPUTATIONAL MATERIALS SCIENCE, 137, 225-232 (2017). (DOI: 10.1016/j.commatsci.2017.05.044) (abstract)
Molecular dynamics simulation of the interaction of a nano-scale crack with grain boundaries in alpha-Fe, A Kedharnath and AS Panwar and R Kapoor, COMPUTATIONAL MATERIALS SCIENCE, 137, 85-99 (2017). (DOI: 10.1016/j.commatsci.2017.05.026) (abstract)
Modal analysis of multi-walled carbon nanocones using molecular dynamics simulation, A Narjabadifam and F Vakili-Tahami and M Zehsaz, COMPUTATIONAL MATERIALS SCIENCE, 137, 55-66 (2017). (DOI: 10.1016/j.commatsci.2017.05.031) (abstract)
Dynamic behaviour of mixed dislocations in FCC metals under multi- oriented loading with molecular dynamics simulations, N Burbery and R Das and WG Ferguson, COMPUTATIONAL MATERIALS SCIENCE, 137, 39-54 (2017). (DOI: 10.1016/j.commatsci.2017.05.023) (abstract)
Effects of pressure on microstructure evolution and mechanical properties of liquid Ni64Zr36 alloy during rapid solidification: A molecular dynamics simulation study, HT Zhang and YF Mo and RS Liu and HR Liu and ZA Tian and ZY Hou and LL Zhou and YC Liang and P Peng, COMPUTATIONAL MATERIALS SCIENCE, 137, 30-38 (2017). (DOI: 10.1016/j.commatsci.2017.05.018) (abstract)
Anomalous strain effect on the thermal conductivity of borophene: a reactive molecular dynamics study, B Mortazavi and MQ Le and T Rabczuk and LFC Pereira, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 93, 202-207 (2017). (DOI: 10.1016/j.physe.2017.06.012) (abstract)
Superior interfacial mechanical properties of boron nitride-carbon nanotube reinforced nanocomposites: A molecular dynamics study, J Zhang and XD Peng, MATERIALS CHEMISTRY AND PHYSICS, 198, 250-257 (2017). (DOI: 10.1016/j.matchemphys.2017.05.064) (abstract)
Water film facilitating plastic deformation of Cu thin film under different nanoindentation modes: A molecular dynamics study, JQ Shi and J Chen and K Sun and JP Sun and J Han and L Fang, MATERIALS CHEMISTRY AND PHYSICS, 198, 177-185 (2017). (DOI: 10.1016/j.matchemphys.2017.06.001) (abstract)
Molecular modeling to predict peptide accessibility for peptide- functionalized hydrogels, XF Li and J Jia and Y Mei and RA Latour, BIOINTERPHASES, 12, 031008 (2017). (DOI: 10.1116/1.4992101) (abstract)
Fluctuation matching approach for elastic network model and structure- based model of biomacromolecules, CD Bope and DD Tong and XT Li and LY Lu, PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY, 128, 100-112 (2017). (DOI: 10.1016/j.pbiomolbio.2016.12.006) (abstract)
Correcting for Tip Geometry Effects in Molecular Simulations of Single- Asperity Contact, YJ Jiang and JA Harrison and JD Schall and KE Ryan and RW Carpick and KT Turner, TRIBOLOGY LETTERS, 65, 78 (2017). (DOI: 10.1007/s11249-017-0857-1) (abstract)
Fluid breakup in carbon nanotubes: An explanation of ultrafast ion transport, X Gao and TS Zhao and ZG Li, PHYSICS OF FLUIDS, 29, 092003 (2017). (DOI: 10.1063/1.4990093) (abstract)
Molecular dynamics simulation of irradiation damage of SiC/Gra/SiC composites, C Zhang and HZ Song and F Mao and CJ Wang and DQ Wang and FS Zhang, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 406, 470-474 (2017). (DOI: 10.1016/j.nimb.2017.04.068) (abstract)
Fluid-driven metamorphism of the continental crust governed by nanoscale fluid flow, O Plumper and A Botan and C Los and Y Liu and A Malthe-Sorenssen and B Jamtveit, NATURE GEOSCIENCE, 10, 685-+ (2017). (DOI: 10.1038/NGEO3009) (abstract)
Nano-friction behavior of phosphorene, LC Bai and B Liu and N Srikanth and Y Tian and K Zhou, NANOTECHNOLOGY, 28, 355704 (2017). (DOI: 10.1088/1361-6528/aa7a2a) (abstract)
MoS2-graphene in-plane contact for high interfacial thermal conduction, XJ Liu and JF Gao and G Zhang and YW Zhang, NANO RESEARCH, 10, 2944-2953 (2017). (DOI: 10.1007/s12274-017-1504-8) (abstract)
Generalized Two-Temperature Model for Coupled Phonons in Nanosized Graphene, M An and QC Song and XX Yu and H Meng and DK Ma and RY Li and ZL Jin and BL Huang and N Yang, NANO LETTERS, 17, 5805-5810 (2017). (DOI: 10.1021/acs.nanolett.7b02926) (abstract)
Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size, JM Rahm and P Erhart, NANO LETTERS, 17, 5775-5781 (2017). (DOI: 10.1021/acs.nanolett.7b02761) (abstract)
Transient Melting and Recrystallization of Semiconductor Nanocrystals Under Multiple Electron-Hole Pair Excitation, MS Kirschner and DC Hannah and BT Diroll and XY Zhang and MJ Wagner and D Hayes and AY Chang and CE Rowland and CM Lethiec and GC Schatz and LX Chen and RD Schaller, NANO LETTERS, 17, 5314-5320 (2017). (DOI: 10.1021/acs.nanolett.7b01705) (abstract)
Zener pinning by coherent particles: pinning efficiency and particle reorientation mechanisms, J Zhou and C Li and M Guan and FZ Ren and XN Wang and SH Zhang and BB Zhao, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 065008 (2017). (DOI: 10.1088/1361-651X/aa6cfb) (abstract)
Comparative study of embedded-atom methods applied to the reactivity in the Ni-Al system, V Turlo and F Baras and O Politano, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 064002 (2017). (DOI: 10.1088/1361-651X/aa6cfa) (abstract)
Effect of Terminal Modification on the Molecular Assembly and Mechanical Properties of Protein-Based Block Copolymers, MM Jacobsen and OS Tokareva and D Ebrahimi and W Huang and SJ Ling and N Dinjaski and D Li and M Simon and C Staii and MJ Buehler and DL Kaplan and JY Wong, MACROMOLECULAR BIOSCIENCE, 17, 1700095 (2017). (DOI: 10.1002/mabi.201700095) (abstract)
New theory for. Mode I crack-tip dislocation emission, P Andric and WA Curtin, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 106, 315-337 (2017). (DOI: 10.1016/j.jmps.2017.06.006) (abstract)
Role of graphene layers on the radiation resistance of copper-graphene nanocomposite: Inhibiting the expansion of thermal spike, H Huang and XB Tang and FD Chen and J Liu and D Chen, JOURNAL OF NUCLEAR MATERIALS, 493, 322-329 (2017). (DOI: 10.1016/j.jnucmat.2017.06.023) (abstract)
Contribution of Nb towards enhancement of glass forming ability and plasticity of Ni-Nb binary metallic glass, KV Reddy and S Pal, JOURNAL OF NON-CRYSTALLINE SOLIDS, 471, 243-250 (2017). (DOI: 10.1016/j.jnoncrysol.2017.06.007) (abstract)
Solubility of amide functionalized single wall carbon nanotubes: A quantum mechanical study, MR Mananghaya and GN Santos and DN Yu, JOURNAL OF MOLECULAR LIQUIDS, 242, 1208-1214 (2017). (DOI: 10.1016/j.molliq.2017.07.107) (abstract)
Rheological behavior of ionic liquids: Analysis of the H-bond formation by molecular dynamics, EG Blanco-Diaz and EO Castrejon-Gonzalez and JFJ Alvarado and A Estrada-Baltazar and F Castillo-Borja, JOURNAL OF MOLECULAR LIQUIDS, 242, 265-271 (2017). (DOI: 10.1016/j.molliq.2017.06.128) (abstract)
Gaussian process emulation of an individual-based model simulation of microbial communities, OK Oyebamiji and DJ Wilkinson and PG Jayathilake and TP Curtis and SP Rushton and B Li and P Gupta, JOURNAL OF COMPUTATIONAL SCIENCE, 22, 69-84 (2017). (DOI: 10.1016/j.jocs.2017.08.006) (abstract)
Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom, M Schappals and A Mecklenfeld and L Kroger and V Botan and A Koster and S Stephan and EJ Garcia and G Rutkai and G Raabe and P Klein and K Leonhard and CW Glass and J Lenhard and J Vrabec and H Hasse, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 4270-4280 (2017). (DOI: 10.1021/acs.jctc.7b00489) (abstract)
Reactive force field simulation on thermal conductivities of carbon nanotubes and graphene, CH Diao and Y Dong and J Lin, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 112, 903-912 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.05.036) (abstract)
Dropwise condensation heat transfer model considering the liquid-solid interfacial thermal resistance, D Niu and L Guo and HW Hu and GH Tang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 112, 333-342 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.04.061) (abstract)
Uncertainty quantification of thermal conductivities from equilibrium molecular dynamics simulations, ZY Wang and SA Salar and G Lin and XL Ruan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 112, 267-278 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.04.077) (abstract)
Effect of grain boundary segregation of Co or Ti on cyclic deformation of aluminium bi-crystals, RI Babicheva and SV Dmitriev and DV Bachurin and N Srikanth and Y Zhang and SW Kok and K Zhou, INTERNATIONAL JOURNAL OF FATIGUE, 102, 270-281 (2017). (DOI: 10.1016/j.ijfatigue.2017.01.038) (abstract)
Reactive Molecular Dynamics Simulations of Sodium Silicate Glasses Toward an Improved Understanding of the Structure, YT Yu and B Wang and MY Wang and G Sant and M Bauchy, INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE, 8, 276-284 (2017). (DOI: 10.1111/ijag.12248) (abstract)
Chemical composition and formation mechanisms in the cathode- electrolyte interface layer of lithium manganese oxide batteries from reactive force field (ReaxFF) based molecular dynamics, S Reddivari and C Lastoskie and RF Wu and JL Zhang, FRONTIERS IN ENERGY, 11, 365-373 (2017). (DOI: 10.1007/s11708-017-0500-8) (abstract)
Mechanical wave propagation within nanogold granular crystals, BW Zheng and J Xu, EXTREME MECHANICS LETTERS, 15, 17-25 (2017). (DOI: 10.1016/j.eml.2017.04.001) (abstract)
Efficient molecular dynamics simulations with many-body potentials on graphics processing units, ZY Fan and W Chen and V Vierimaa and A Harju, COMPUTER PHYSICS COMMUNICATIONS, 218, 10-16 (2017). (DOI: 10.1016/j.cpc.2017.05.003) (abstract)
Molecular dynamics study on friction of polycrystalline graphene, A Kavalur and WK Kim, COMPUTATIONAL MATERIALS SCIENCE, 137, 346-361 (2017). (DOI: 10.1016/j.commatsci.2017.06.006) (abstract)
Revealing the deformation mechanisms of 6H-silicon carbide under nano- cutting, ZH Wu and WD Liu and LC Zhang, COMPUTATIONAL MATERIALS SCIENCE, 137, 282-288 (2017). (DOI: 10.1016/j.commatsci.2017.05.048) (abstract)
Atomistic study of the in-plane mechanical properties and deformation behaviors of nanohoneycomb Au, ZY Yang and LL Zheng and DY Hu, COMPUTATIONAL MATERIALS SCIENCE, 137, 179-185 (2017). (DOI: 10.1016/j.commatsci.2017.05.024) (abstract)
Molecular dynamics simulations of PAMAM dendrimer-encapsulated Au nanoparticles of different sizes under different pH conditions, PY Yang and SP Ju and YC Chuang and HY Chen, COMPUTATIONAL MATERIALS SCIENCE, 137, 144-152 (2017). (DOI: 10.1016/j.commatsci.2017.05.020) (abstract)
Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A ReaxFF molecular dynamics study, Q Mao and ACT van Duin and KH Luo, CARBON, 121, 380-388 (2017). (DOI: 10.1016/j.carbon.2017.06.009) (abstract)
Atomistic modeling of out-of-plane deformation of a propagating Griffith crack in graphene, MAN Dewapriya and SA Meguid, ACTA MECHANICA, 228, 3063-3075 (2017). (DOI: 10.1007/s00707-017-1883-7) (abstract)
Shear and shuffling accomplishing polymorphic fcc gamma -> hcp epsilon -> bct alpha martensitic phase transformation, XS Yang and S Sun and HH Ruan and SQ Shi and TY Zhang, ACTA MATERIALIA, 136, 347-354 (2017). (DOI: 10.1016/j.actamat.2017.07.016) (abstract)
Lightweight Hexagonal Boron Nitride Foam for CO2 Absorption, PS Owuor and OK Park and CF Woellner and AS Jalilov and S Susarla and J Joyner and S Ozden and L Duy and RV Salvatierra and R Vajtai and JM Tour and J Lou and DS Galvao and CS Tiwary and PM Ajayan, ACS NANO, 11, 8944-8952 (2017). (DOI: 10.1021/acsnano.7b03291) (abstract)
Bias-Controlled Optical Transitions in GaN/AlN Nanowire Heterostructures, J Mussener and P Hille and T Grieb and J Schormann and J Teubert and E Monroy and A Rosenauer and M Eickhoff, ACS NANO, 11, 8758-8767 (2017). (DOI: 10.1021/acsnano.7b02419) (abstract)
Diffusion mechanisms of C in 100, 110 and 111 Fe surfaces studied using kinetic activation-relaxation technique, OA Restrepo and CS Becquart and F El-Mellouhi and O Bouhali and N Mousseau, ACTA MATERIALIA, 136, 303-314 (2017). (DOI: 10.1016/j.actamat.2017.07.009) (abstract)
Role of dislocation pile-ups in nucleation-controlled size-dependent strength of Fe nanowires, R Kositski and D Mordehai, ACTA MATERIALIA, 136, 190-201 (2017). (DOI: 10.1016/j.actamat.2017.06.057) (abstract)
A test of a phenomenological model of size dependent melting in Au nanoparticles, C Dai and P Saidi and H Song and Z Yao and MR Daymond and JJ Hoyt, ACTA MATERIALIA, 136, 11-20 (2017). (DOI: 10.1016/j.actamat.2017.06.052) (abstract)
Modeling the conformational change of oil contaminants on Al2O3 surface in aqueous solution: The effect of molecular weight, WK Xie and YZ Sun and HT Liu and HY Fu and YC Liang, JOURNAL OF MOLECULAR LIQUIDS, 241, 49-58 (2017). (DOI: 10.1016/j.molliq.2017.05.153) (abstract)
Effect of roughness on the layer-dependent friction of few-layer graphene, ZJ Ye and A Balkanci and A Martini and MZ Baykara, PHYSICAL REVIEW B, 96, 115401 (2017). (DOI: 10.1103/PhysRevB.96.115401) (abstract)
Shear-induced ordering and crystallization of jammed suspensions of soft particles glasses, F Khabaz and TF Liu and M Cloitre and RT Bonnecaze, PHYSICAL REVIEW FLUIDS, 2 (2017). (DOI: 10.1103/PhysRevFluids.2.093301) (abstract)
Size effect on brittle and ductile fracture of two-dimensional interlinked carbon nanotube network, YH Jing and NR Aluru, PHYSICA B-CONDENSED MATTER, 520, 82-88 (2017). (DOI: 10.1016/j.physb.2017.06.026) (abstract)
Calibration of nonlocal strain gradient shell model for buckling analysis of nanotubes using molecular dynamics simulations, F Mehralian and YT Beni and MK Zeverdejani, PHYSICA B-CONDENSED MATTER, 521, 102-111 (2017). (DOI: 10.1016/j.physb.2017.06.058) (abstract)
Realistic representation of grain shapes in CFD-DEM simulations of sediment transport with a bonded-sphere approach, R Sun and H Xiao and HL Sun, ADVANCES IN WATER RESOURCES, 107, 421-438 (2017). (DOI: 10.1016/j.advwatres.2017.04.015) (abstract)
Molecular Model of Xishan Bituminous Coal Surface and Its Wetting Properties, ZQ Zhang and QN Kang and S Wei and T Yun and GC Yan and KF Yan, ENERGY & FUELS, 31, 9094-9100 (2017). (DOI: 10.1021/acs.energyfuels.7b01350) (abstract)
Vibrational analysis of single-layered silicon carbide nanosheets and single-walled silicon carbide nanotubes using nanoscale finite element method, R Ansari and S Rouhi, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 231, 3455-3461 (2017). (DOI: 10.1177/0954406216645129) (abstract)
Rapid Evaporation of Water on Graphene/Graphene-Oxide: A Molecular Dynamics Study, QB Li and YT Xiao and XY Shi and SF Song, NANOMATERIALS, 7, 265 (2017). (DOI: 10.3390/nano7090265) (abstract)
Theory of Finite-Length Grain Boundaries of Controlled Misfit Angle in Two-Dimensional Materials, YX Wang and VH Crespi, NANO LETTERS, 17, 5297-5303 (2017). (DOI: 10.1021/acs.nanolett.7b01641) (abstract)
Effective geometric size and bond-loss effect in nanoelasticity of GaN nanowires, RJ Wang and CY Wang and YT Feng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 130, 267-273 (2017). (DOI: 10.1016/j.ijmecsci.2017.06.026) (abstract)
Pair correlation functions of strongly coupled two-temperature plasma, NR Shaffer and SK Tiwari and SD Baalrud, PHYSICS OF PLASMAS, 24, 092703 (2017). (DOI: 10.1063/1.4999185) (abstract)
Structural effects on dynamic and energetic properties of mixtures of ionic liquids and water, PB Sanchez and J Garcia and AAH Padua, JOURNAL OF MOLECULAR LIQUIDS, 242, 204-212 (2017). (DOI: 10.1016/j.molliq.2017.06.109) (abstract)
A molecular dynamics study on atomistic mechanisms of nano-scale cutting process of sapphire, WK Kim and BH Kim, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 31, 4353-4362 (2017). (DOI: 10.1007/s12206-017-0834-5) (abstract)
Investigation of melting at the uranium gamma phase by quantum and classical molecular dynamics methods, KP Migdal and PA Pokatashkin and AV Yanilkin, HIGH TEMPERATURE, 55, 711-717 (2017). (DOI: 10.1134/S0018151X17050121) (abstract)
Collective Molecular Mechanisms in the CH(3)NH(3)Pbl(3) Dissolution by Liquid Water, C Caddeo and MI Saba and S Meloni and A Filippetti and A Mattoni, ACS NANO, 11, 9183-9190 (2017). (DOI: 10.1021/acsnano.7b04116) (abstract)
Graphene Foam: Uniaxial Tension Behavior and Fracture Mode Based on a Mesoscopic Model, DX Pan and C Wang and TC Wang and YG Yao, ACS NANO, 11, 8988-8997 (2017). (DOI: 10.1021/acsnano.7b03474) (abstract)
Mechanisms of near-surface structural evolution in nanocrystalline materials during sliding contact, ZL Pan and TJ Rupert, PHYSICAL REVIEW MATERIALS, 1, 043602 (2017). (DOI: 10.1103/PhysRevMaterials.1.043602) (abstract)
Numerical simulation of titanium dissolution in the aluminum melt and synthesis of an intermetallic compound, SP Kiselev and VP Kiselev, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 58, 895-903 (2017). (DOI: 10.1134/S0021894417050169) (abstract)
Multiscale Methods for Fracture: A Review, PR Budarapu and T Rabczuk, JOURNAL OF THE INDIAN INSTITUTE OF SCIENCE, 97, 339-376 (2017). (abstract)
Reduced ballistic limit velocity of graphene membranes due to cone wave reflection, ZX Meng and A Singh and X Qin and S Keten, EXTREME MECHANICS LETTERS, 15, 70-77 (2017). (DOI: 10.1016/j.eml.2017.06.001) (abstract)
Continuum thin-shell model of the anisotropic two-dimensional materials: Single-layer black phosphorus, S Xiong and GX Cao, EXTREME MECHANICS LETTERS, 15, 1-9 (2017). (DOI: 10.1016/j.eml.2017.03.003) (abstract)
Hydrodynamic front-like swarming of phoretically active dimeric colloids, M Wagner and M Ripoll, EPL, 119, 66007 (2017). (DOI: 10.1209/0295-5075/119/66007) (abstract)
Surface elastic properties in silicon nanoparticles, C Melis and S Giordano and L Colombo, EPL, 119, 66005 (2017). (DOI: 10.1209/0295-5075/119/66005) (abstract)
Stable configurations of graphene on silicon, B Javvaji and BM Shenoy and DR Mahapatra and A Ravikumar and GM Hegde and MR Rizwan, APPLIED SURFACE SCIENCE, 414, 25-33 (2017). (DOI: 10.1016/j.apsusc.2017.04.083) (abstract)
Mechanical properties and failure behaviour of graphene/silicene/graphene heterostructures, JY Chung and V Sorkin and QX Pei and CH Chiu and YW Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 345302 (2017). (DOI: 10.1088/1361-6463/aa7938) (abstract)
Remarkable reduction of thermal conductivity in graphyne nanotubes by local resonance, XK Chen and CY Chen and J Liu and KQ Chen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 345301 (2017). (DOI: 10.1088/1361-6463/aa7ce7) (abstract)
The Molecular Dynamics Study of Vacancy Formation During Solidification of Pure Metals, HY Zhang and F Liu and Y Yang and DY Sun, SCIENTIFIC REPORTS, 7, 10241 (2017). (DOI: 10.1038/s41598-017-10662-x) (abstract)
Nanoindentation Induced Deformation and Pop-in Events in a Silicon Crystal: Molecular Dynamics Simulation and Experiment, JP Sun and C Li and H Jing and AB Ma and L Fang, SCIENTIFIC REPORTS, 7, 10282 (2017). (DOI: 10.1038/s41598-017-11130-2) (abstract)
Molecular Dynamics Modeling of the Encapsulation and De-encapsulation of the Carmustine Anticancer Drug in the Inner Volume of a Carbon Nanotube, P Wolski and J Narkiewicz-Michalek and M Panczyk and G Pastorin and T Panczyk, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 18922-18934 (2017). (DOI: 10.1021/acs.jpcc.7b05229) (abstract)
Effect of Cap-Catalyst Structural Correlation on the Nucleation of Carbon Nanotubes, M Luo and ES Penev and AR Harutyunyan and BI Yakobson, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 18789-18794 (2017). (DOI: 10.1021/acs.jpcc.7b07451) (abstract)
Effects of twin orientation and spacing on the mechanical properties of Cu nanowires, ZY Yang and LL Zheng and YH Yue and ZX Lu, SCIENTIFIC REPORTS, 7, 10056 (2017). (DOI: 10.1038/s41598-017-10934-6) (abstract)
Polymeric Self-Assembled Monolayers Anomalously Improve Thermal Transport across Graphene/Polymer Interfaces, L Zhang and L Liu, ACS APPLIED MATERIALS & INTERFACES, 9, 28949-28958 (2017). (DOI: 10.1021/acsami.7b09605) (abstract)
Molecular dynamics study on structure stability, lattice variation, and melting behavior of silver nanoparticles, L Chen and Q Wang and L Xiong, JOURNAL OF NANOPARTICLE RESEARCH, 19, 300 (2017). (DOI: 10.1007/s11051-017-4003-7) (abstract)
Thermomechanical response of NiTi shape-memory nanoprecipitates in TiV alloys, SB Maisel and WS Ko and JL Zhang and B Grabowski and J Neugebauer, PHYSICAL REVIEW MATERIALS, 1, 033610 (2017). (DOI: 10.1103/PhysRevMaterials.1.033610) (abstract)
Lattice instability during phase transformations under multiaxial stress: Modified transformation work criterion, VI Levitas and H Chen and LM Xiong, PHYSICAL REVIEW B, 96, 054118 (2017). (DOI: 10.1103/PhysRevB.96.054118) (abstract)
Impact of spatial dimension on structural ordering in metallic glass, YC Hu and H Tanaka and WH Wang, PHYSICAL REVIEW E, 96, 022613 (2017). (DOI: 10.1103/PhysRevE.96.022613) (abstract)
Assembly of multi-flavored two-dimensional colloidal crystals, NA Mahynski and H Zerze and HW Hatch and VK Shen and J Mittal, SOFT MATTER, 13, 5397-5408 (2017). (DOI: 10.1039/c7sm01005b) (abstract)
Structures of defects on anatase TiO2(001) surfaces, YL Shi and HJ Sun and MC Nguyen and CZ Wang and KM Ho and WA Saidi and J Zhao, NANOSCALE, 9, 11553-11565 (2017). (DOI: 10.1039/c7nr02458d) (abstract)
Lubricant shear thinning behavior correlated with variation of radius of gyration via molecular dynamics simulations, PZ Liu and J Lu and HL Yu and N Ren and FE Lockwood and QJ Wang, JOURNAL OF CHEMICAL PHYSICS, 147 (2017). (DOI: 10.1063/1.4986552) (abstract)
Contact angles from Young's equation in molecular dynamics simulations, H Jiang and F Muller-Plathe and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 147, 084708 (2017). (DOI: 10.1063/1.4994088) (abstract)
Effects of ultrathin coating on the tensile behavior of nanoporous gold, YO Yildiz and M Kirca, JOURNAL OF APPLIED PHYSICS, 122, 084305 (2017). (DOI: 10.1063/1.5000368) (abstract)
Thermal rectification at the bimaterial nanocontact interface, ZQ Ye and BY Cao, NANOSCALE, 9, 11480-11487 (2017). (DOI: 10.1039/c7nr02696j) (abstract)
Analyzing multistep homogeneous nucleation in vapor-to-solid transitions using molecular dynamics simulations, KK Tanaka and J Diemand and H Tanaka and R Angelil, PHYSICAL REVIEW E, 96, 022804 (2017). (DOI: 10.1103/PhysRevE.96.022804) (abstract)
Atomistic mechanisms of orientation and temperature dependence in gold- catalyzed silicon growth, YM Wang and A Santana and W Cai, JOURNAL OF APPLIED PHYSICS, 122, 085106 (2017). (DOI: 10.1063/1.4991362) (abstract)
Atomistic simulations of cation hydration in sodium and calcium montmorillonite nanopores, GM Yang and I Neretnieks and M Holmboe, JOURNAL OF CHEMICAL PHYSICS, 147, 084705 (2017). (DOI: 10.1063/1.4992001) (abstract)
Molecular Dynamics Phenomena of Water in the Metalorganic Framework MIL-100(AI), as Revealed by Pulsed Field Gradient NMR and Atomistic Simulation, T Splith and E Pantatosaki and PD Kolokathis and D Frohlich and K Zhang and G Fuldner and C Chmelik and JW Jiang and SK Henninger and F Stallmach and GK Papadopoulos, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 18065-18074 (2017). (DOI: 10.1021/acs.jpcc.7b06240) (abstract)
Inducing Porosity on Hollow Nanoparticles by Hypervelocity Impacts, FJ Valencia and RI Gonzalez and JA Valdivia and M Kiwi and EM Bringa and J Rogan, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 17856-17861 (2017). (DOI: 10.1021/acs.jpcc.7b03126) (abstract)
On the use of atomistic simulations to aid bulk metallic glasses structural elucidation with solid-state NMR, AR Ferreira and JP Rino, SCIENTIFIC REPORTS, 7, 9305 (2017). (DOI: 10.1038/s41598-017-08919-6) (abstract)
Molecular Mechanisms of Solvent-Controlled Assembly of Phosphonate Monolayers on Oxide Surfaces, H Dietrich and D Zahn, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 18012-18020 (2017). (DOI: 10.1021/acs.jpcc.7b05750) (abstract)
Molecular Dynamics Simulations of Metal/Molten Alkali Carbonate Interfaces, DL Roest and P Ballone and D Bedeaux and S Kjelstrup, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 17827-17847 (2017). (DOI: 10.1021/acs.jpcc.7b02842) (abstract)
Swelling of Random Copolymer Networks in Pure and Mixed Solvents: Multi-Component Flory-Rehner Theory, RV Godbole and F Khabaz and R Khare and RC Hedden, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 7963-7977 (2017). (DOI: 10.1021/acs.jpcb.7b02194) (abstract)
Nanoscopic Study on Aliphatic Choline-Based Naphthenic Acid Ionic Liquids: Structural and Dynamical Properties, M Torkzadeh and M Moosavi, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 7946-7962 (2017). (DOI: 10.1021/acs.jpcb.7b05008) (abstract)
Effect of Crystal Orientation on Femtosecond Laser-Induced Thermomechanical Responses and Spallation Behaviors of Copper Films, QL Xiong and ZH Li and T Kitamura, SCIENTIFIC REPORTS, 7, 9218 (2017). (DOI: 10.1038/s41598-017-09559-6) (abstract)
Dramatic slowing of compositional relaxations in the approach to the glass transition for a bimodal colloidal suspension, SDW Hannam and PJ Daivis and G Bryant, PHYSICAL REVIEW E, 96, 022609 (2017). (DOI: 10.1103/PhysRevE.96.022609) (abstract)
Cosolute Partitioning in Polymer Networks: Effects of Flexibility and Volume Transitions, WK Kim and A Moncho-Jorda and R Roa and M Kanduc and J Dzubiella, MACROMOLECULES, 50, 6227-6237 (2017). (DOI: 10.1021/acs.macromol.7b01206) (abstract)
Viscoelastic and Dynamic Properties of Well-Mixed and Phase-Separated Binary Polymer Blends: A Molecular Dynamics Simulation Study, W Peng and R Ranganathan and P Keblinski and R Ozisik, MACROMOLECULES, 50, 6293-6302 (2017). (DOI: 10.1021/acs.macromol.7b00657) (abstract)
Combined Molecular Dynamics Simulation-Molecular-Thermodynamic Theory Framework for Predicting Surface Tensions, V Sresht and EP Lewandowski and D Blankschtein and A Jusufi, LANGMUIR, 33, 8319-8329 (2017). (DOI: 10.1021/acs.langmuir.7b01073) (abstract)
Surface hydration drives rapid water imbibition into strongly hydrophilic nanopores, C Fang and R Qiao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 20506-20512 (2017). (DOI: 10.1039/c7cp02115a) (abstract)
Tailoring the optical properties of atomically-thin WS2 via ion irradiation, L Ma and Y Tan and M Ghorbani-Asl and R Boettger and S Kretschmer and S Zhou and Z Huang and AV Krasheninnikov and F Chen, NANOSCALE, 9, 11027-11034 (2017). (DOI: 10.1039/c7nr02025b) (abstract)
A triaxial tensile deformation-induced nanoporous structure of aluminium: estimation of surface area, solid volume, and dimensionless aspect ratio, S Kumar and SK Das, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 21024-21032 (2017). (DOI: 10.1039/c7cp03902f) (abstract)
Silver-gold alloy nanoparticles as tunable substrates for systematic control of ion-desorption efficiency and heat transfer in surface- assisted laser desorption/ionization, SKM Lai and YH Cheng and HW Tang and KM Ng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 20795-20807 (2017). (DOI: 10.1039/c7cp04033d) (abstract)
Transport of water molecules through noncylindrical pores in multilayer nanoporous graphene, M Shahbabaei and D Kim, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 20749-20759 (2017). (DOI: 10.1039/c7cp03981f) (abstract)
Self-assembled nanocapsules in water: a molecular mechanistic study, H Xiao and XY Shi and X Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 20377-20382 (2017). (DOI: 10.1039/c7cp02631e) (abstract)
A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations, R Dingreville and D Aksoy and DE Spearot, SCIENTIFIC REPORTS, 7, 8332 (2017). (DOI: 10.1038/s41598-017-08637-z) (abstract)
Water sub-diffusion in membranes for fuel cells, Q Berrod and S Hanot and A Guillermo and S Mossa and S Lyonnard, SCIENTIFIC REPORTS, 7, 8326 (2017). (DOI: 10.1038/s41598-017-08746-9) (abstract)
Cooling rate effects in sodium silicate glasses: Bridging the gap between molecular dynamics simulations and experiments, X Li and WY Song and K Yang and NMA Krishnan and B Wang and MM Smedskjaer and JC Mauro and G Sant and M Balonis and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 147, 074501 (2017). (DOI: 10.1063/1.4998611) (abstract)
Size effect on interlayer shear between graphene sheets, ST Wang and YL Chen and Y Ma and Z Wang and JY Zhang, JOURNAL OF APPLIED PHYSICS, 122, 074301 (2017). (DOI: 10.1063/1.4997607) (abstract)
Thermal conductivity of tungsten: Effects of plasma-related structural defects from molecular-dynamics simulations, L Hu and BD Wirth and D Maroudas, APPLIED PHYSICS LETTERS, 111, 081902 (2017). (DOI: 10.1063/1.4986956) (abstract)
Calcium chloride adsorption at liquid-liquid interfaces: A molecular dynamics simulation study, NP Khiabani and A Bahramian and P Chen and P Pourafshary and WA Goddard and MR Ejtehadi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 527, 70-80 (2017). (DOI: 10.1016/j.colsurfa.2017.05.019) (abstract)
Scalable Synthesis of 2D Si Nanosheets, JL Lang and B Ding and S Zhang and HX Su and BH Ge and LH Qi and HJ Gao and XY Li and QY Li and H Wu, ADVANCED MATERIALS, 29, 1701777 (2017). (DOI: 10.1002/adma.201701777) (abstract)
Energy-free machine learning force field for aluminum, I Kruglov and O Sergeev and A Yanilkin and AR Oganov, SCIENTIFIC REPORTS, 7, 8512 (2017). (DOI: 10.1038/s41598-017-08455-3) (abstract)
Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene, H Xiao and XY Shi and F Hao and XB Liao and YY Zhang and X Chen, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 6135-6149 (2017). (DOI: 10.1021/acs.jpca.7b05257) (abstract)
Molecular dynamics simulations of heterogeneous cell membranes in response to uniaxial membrane stretches at high loading rates, LL Zhang and ZS Zhang and J Jasa and DL Li and RO Cleveland and M Negahban and A Jerusalem, SCIENTIFIC REPORTS, 7, 8316 (2017). (DOI: 10.1038/s41598-017-06827-3) (abstract)
Nanoparticle-Mediated Mechanical Destruction of Cell Membranes: A Coarse-Grained Molecular Dynamics Study, LY Zhang and YP Zhao and XQ Wang, ACS APPLIED MATERIALS & INTERFACES, 9, 26665-26673 (2017). (DOI: 10.1021/acsami.7b05741) (abstract)
A molecular dynamics simulation study of irradiation induced defects in gold nanowire, WQ Liu and PH Chen and RZ Qiu and M Khan and J Liu and MD Hou and JL Duan, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 405, 22-30 (2017). (DOI: 10.1016/j.nimb.2017.05.016) (abstract)
Solvent Exchange Leading to Nanobubble Nucleation: A Molecular Dynamics Study, QX Xiao and YW Liu and ZJ Guo and ZP Liu and D Lohse and XR Zhang, LANGMUIR, 33, 8090-8096 (2017). (DOI: 10.1021/acs.langmuir.7b01231) (abstract)
Multiaxial tension/compression asymmetry of Ti/TiN nano laminates: MD investigation, W Yang and G Ayoub and I Salehinia and B Mansoor and H Zbib, ACTA MATERIALIA, 135, 348-360 (2017). (DOI: 10.1016/j.actamat.2017.06.034) (abstract)
Ultralow Lattice Thermal Conductivity of the Random Multilayer Structure with Lattice Imperfections, P Chakraborty and L Cao and Y Wang, SCIENTIFIC REPORTS, 7, 8134 (2017). (DOI: 10.1038/s41598-017-08359-2) (abstract)
Particle deposition and deformation from high speed impaction of Ag nanoparticles, TV Chitrakar and JW Keto and MF Becker and D Kovar, ACTA MATERIALIA, 135, 252-262 (2017). (DOI: 10.1016/j.actamat.2017.05.062) (abstract)
Interfacial adsorption of pH-responsive polymers and nanoparticles, SY Qin and X Yong, SOFT MATTER, 13, 5137-5149 (2017). (DOI: 10.1039/c7sm00637c) (abstract)
Tuning Coulombic interactions to stabilize nematic and smectic ionic liquid crystal phases in mixtures of charged soft ellipsoids and spheres, G Saielli and T Margola and K Satoh, SOFT MATTER, 13, 5204-5213 (2017). (DOI: 10.1039/c7sm00612h) (abstract)
Tunable in-plane torsional strength of surface functionalized two dimensional nanomaterials, QL Lin and YF Li and HM Yao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 20049-20056 (2017). (DOI: 10.1039/c7cp03757k) (abstract)
Effect of alkyl branches on the thermal stability of quaternary ammonium cations in organic electrolytes for electrochemical double layer capacitors, YN Ahn and SH Lee and GS Lee and H Kim, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 19959-19966 (2017). (DOI: 10.1039/c7cp03209a) (abstract)
Effects of atomic vacancies and temperature on the tensile properties of single-walled MoS2 nanotubes, QL Xiong and J Zhang and C Xiao and ZH Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 19948-19958 (2017). (DOI: 10.1039/c7cp02667f) (abstract)
Ion-induced molecular growth in clusters of small hydrocarbon chains, M Gatchell and R Delaunay and G D'Angelo and A Mika and K Kulyk and A Domaracka and P Rousseau and H Zettergren and BA Huber and H Cederquist, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 19665-19672 (2017). (DOI: 10.1039/c7cp02090b) (abstract)
Confinement, curvature, and attractive interaction effects on polymer surface adsorption, W Chien and YL Chen, JOURNAL OF CHEMICAL PHYSICS, 147, 064901 (2017). (DOI: 10.1063/1.4996738) (abstract)
Nonequilibrium Phase Transition in an Atomistic Glassformer: The Connection to Thermodynamics, F Turci and CP Royall and T Speck, PHYSICAL REVIEW X, 7, 031028 (2017). (DOI: 10.1103/PhysRevX.7.031028) (abstract)
Thermophysical Properties and Atomic Distribution of Undercooled Liquid Cu, JL Zhu and Q Wang and HP Wang, ACTA METALLURGICA SINICA, 53, 1018-1024 (2017). (DOI: 10.11900/0412.1961.2017.00053) (abstract)
Determining the Gaussian Modulus and Edge Properties of 2D Materials: From Graphene to Lipid Bilayers, M Zelisko and F Ahmadpoor and HJ Gao and P Sharma, PHYSICAL REVIEW LETTERS, 119, 068002 (2017). (DOI: 10.1103/PhysRevLett.119.068002) (abstract)
Spectrum of Temperature-Dependent Rotational Frequency of the Rotor in a Thermally Diven Rotary Nanomotor, K Cai and JZ Yu and J Shi and QH Qin, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 16985-16995 (2017). (DOI: 10.1021/acs.jpcc.7b04734) (abstract)
Lithiation-Assisted Strengthening Effect and Reactive Flow in Bulk and Nanoconfined Sulfur Cathodes of Lithium-Sulfur Batteries, MC Wang and JG Yu and SC Lin, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 17029-17037 (2017). (DOI: 10.1021/acs.jpcc.7b05446) (abstract)
Doped Amorphous Ti Oxides To Deoptimize Oxygen Reduction Reaction Catalysis, MC Groenenboom and RM Anderson and DJ Horton and Y Basdogan and DF Roeper and SA Policastro and JA Keith, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 16825-16830 (2017). (DOI: 10.1021/acs.jpcc.7b04210) (abstract)
Molecular Dynamics Simulations of Amide Functionalized Imidazolium Bis(trifluoromethanesulfonyl)imide Dicationic Ionic Liquids, H Khakan and S Yeganegi, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 7455-7463 (2017). (DOI: 10.1021/acs.jpcb.7b03917) (abstract)
A "Universal" Spectroscopic Map for the OH Stretching Mode in Alcohols, OO Mesele and WH Thompson, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 5823-5833 (2017). (DOI: 10.1021/acs.jpca.7b05836) (abstract)
Shear-coupled grain-boundary migration dependence on normal strain/stress, N Combe and F Mompiou and M Legros, PHYSICAL REVIEW MATERIALS, 1, 033605 (2017). (DOI: 10.1103/PhysRevMaterials.1.033605) (abstract)
Theoretical modeling of charge trapping in crystalline and amorphous Al2O3, OA Dicks and AL Shluger, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 314005 (2017). (DOI: 10.1088/1361-648X/aa7767) (abstract)
Suppressing Energy Loss due to Triplet Exciton Formation in Organic Solar Cells: The Role of Chemical Structures and Molecular Packing, XK Chen and TH Wang and JL Bredas, ADVANCED ENERGY MATERIALS, 7, 1602713 (2017). (DOI: 10.1002/aenm.201602713) (abstract)
How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids, F Legrain and J Carrete and A van Roekeghem and S Curtarolo and N Mingo, CHEMISTRY OF MATERIALS, 29, 6220-6227 (2017). (DOI: 10.1021/acs.chemmater.7b00789) (abstract)
Soluble, optically transparent polyamides with a phosphaphenanthrene skeleton: synthesis, characterization, gas permeation and molecular dynamics simulations, S Bisoi and AK Mandal and A Singh and V Padmanabhan and S Banerjee, POLYMER CHEMISTRY, 8, 4220-4232 (2017). (DOI: 10.1039/c7py00687j) (abstract)
Assessment of Self-Assembled Monolayers as High-Performance Thermal Interface Materials, YL Wang and Y Cao and K Zhou and ZP Xu, ADVANCED MATERIALS INTERFACES, 4, 1700355 (2017). (DOI: 10.1002/admi.201700355) (abstract)
Molecular insight into the Mullins effect: irreversible disentanglement of polymer chains revealed by molecular dynamics simulations, C Ma and T Ji and CG Robertson and R Rajeshbabu and JH Zhu and YL Dong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 19468-19477 (2017). (DOI: 10.1039/c7cp01142c) (abstract)
Thermodynamic and structural properties of binary calcium silicate glasses: insights from molecular dynamics, H Jabraoui and M Malki and A Hasnaoui and M Badawi and S Ouaskit and S Lebegue and Y Vaills, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 19083-19093 (2017). (DOI: 10.1039/c7cp03397d) (abstract)
Atomistic dynamics of sulfur-deficient high-symmetry grain boundaries in molybdenum disulfide, JH Hong and YL Wang and AL Wang and DH Lv and CH Jin and ZP Xu and MIJ Probert and J Yuan and Z Zhang, NANOSCALE, 9, 10312-10320 (2017). (DOI: 10.1039/c7nr02941a) (abstract)
Silicene growth through island migration and coalescence, MJ Cherukara and B Narayanan and H Chan and SKRS Sankaranarayanan, NANOSCALE, 9, 10186-10192 (2017). (DOI: 10.1039/c7nr03153j) (abstract)
Investigating the magnitude and source of orientation-dependent interactions between TiO2 crystal surfaces, DS Li and HL Wang and DD Xiao and M Song and B Legg and J Chun, NANOSCALE, 9, 10173-10177 (2017). (DOI: 10.1039/c7nr03535g) (abstract)
Weak temperature dependence of ageing of structural properties in atomistic model glassformers, T Jenkinson and P Crowther and F Turci and CP Royall, JOURNAL OF CHEMICAL PHYSICS, 147, 054501 (2017). (DOI: 10.1063/1.4994836) (abstract)
Universal self-assembly of one-component three-dimensional dodecagonal quasicrystals, R Ryltsev and N Chtchelkatchev, SOFT MATTER, 13, 5076-5082 (2017). (DOI: 10.1039/c7sm00883j) (abstract)
On the elastic and fracture properties of perfect and defective delta- graphynes: A molecular dynamics investigation, S Rouhi, JOURNAL OF ALLOYS AND COMPOUNDS, 713, 1-9 (2017). (DOI: 10.1016/j.jallcom.2017.04.175) (abstract)
Size effect on atomic structure in low-dimensional Cu-Zr amorphous systems, WB Zhang and J Liu and SH Lu and H Zhang and H Wang and XD Wang and QP Cao and DX Zhang and JZ Jiang, SCIENTIFIC REPORTS, 7, 7291 (2017). (DOI: 10.1038/s41598-017-07708-5) (abstract)
Metal Immiscibility Route to Synthesis of Ultrathin Carbides, Borides, and Nitrides, ZX Wang and V Kochat and P Pandey and S Kashyap and S Chattopadhyay and A Samanta and S Sarkar and P Manimunda and X Zhang and S Asif and AK Singh and K Chattopadhyay and CS Tiwary and PM Ajayan, ADVANCED MATERIALS, 29, 1700364 (2017). (DOI: 10.1002/adma.201700364) (abstract)
A metastable phase of shocked bulk single crystal copper: an atomistic simulation study, A Neogi and N Mitra, SCIENTIFIC REPORTS, 7, 7337 (2017). (DOI: 10.1038/s41598-017-07809-1) (abstract)
Band engineering of GaSbN alloy for solar fuel applications, Q Shi and YC Chen and FA Chowdhury and ZT Mi and V Michaud-Rioux and H Guo, PHYSICAL REVIEW MATERIALS, 1, 034602 (2017). (DOI: 10.1103/PhysRevMaterials.1.034602) (abstract)
A mechanistic Individual-based Model of microbial communities, PG Jayathilake and P Gupta and BW Li and C Madsen and O Oyebamiji and R Gonzalez-Cabaleiro and S Rushton and B Bridgens and D Swailes and B Allen and AS McGough and P Zuliani and ID Ofiteru and D Wilkinson and JJ Chen and T Curtis, PLOS ONE, 12, e0181965 (2017). (DOI: 10.1371/journal.pone.0181965) (abstract)
Spatial design and control of graphene flake motion, H Ghorbanfekr- Kalashami and FM Peeters and KS Novoselov and M Neek-Amal, PHYSICAL REVIEW B, 96, 060101 (2017). (DOI: 10.1103/PhysRevB.96.060101) (abstract)
New Theoretical Insights into the Contributions of Poly(methylbenzene) and Alkene Cycles to the Methanol to Propene Process in H-FAU Zeolite, YX Sun and D Zheng and SP Pei and DL Fan, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 16216-16237 (2017). (DOI: 10.1021/acs.jpcc.7b01991) (abstract)
pH Dependence of gamma-Aminobutyric Acid Iontronic Transport, M Seitanidou and JF Franco-Gonzalez and TA Sjostrom and I Zozoulenko and M Berggren and DT Simon, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 7284-7289 (2017). (DOI: 10.1021/acs.jpcb.7b05218) (abstract)
Probing Graphene-Surfactant Interactions in Aqueous Dispersions with Nuclear Overhauser Effect NMR Spectroscopy and Molecular Dynamics Simulations, V Arunachalam and S Vasudevan, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 16637-16643 (2017). (DOI: 10.1021/acs.jpcc.7b05404) (abstract)
Computational Design of New Magnesium Electrolytes with Improved Properties, XH Qu and Y Zhang and NN Rajput and A Jain and E Maginn and KA Persson, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 16126-16136 (2017). (DOI: 10.1021/acs.jpcc.7b04516) (abstract)
Identification of interstitial-like defects in a computer model of glassy aluminum, EV Goncharova and RA Konchakov and AS Makarov and NP Kobelev and VA Khonik, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 305701 (2017). (DOI: 10.1088/1361-648X/aa75a6) (abstract)
Material dimensionality effects on the nanoindentation behavior of Al/a-Si core-shell nanostructures, RA Fleming and JA Goss and M Zou, APPLIED SURFACE SCIENCE, 412, 96-104 (2017). (DOI: 10.1016/j.apsusc.2017.03.221) (abstract)
Mechanical properties and fracture patterns of graphene (graphitic) nanowiggles, RA Bizao and T Botari and E Perim and NM Pugno and DS Galvao, CARBON, 119, 431-437 (2017). (DOI: 10.1016/j.carbon.2017.04.018) (abstract)
Hillock formation on nanocrystalline diamond, FJ Valencia and RI Gonzalez and EM Bringa and M Kiwi, CARBON, 119, 219-224 (2017). (DOI: 10.1016/j.carbon.2017.04.020) (abstract)
Experimental and computational analysis of carbon molecular sieve membrane formation upon polyetherimide pyrolysis, JBS Hamm and AR Muniz and LD Pollo and NR Marcilio and IC Tessaro, CARBON, 119, 21-29 (2017). (DOI: 10.1016/j.carbon.2017.04.011) (abstract)
Structural prediction of graphitization and porosity in carbide-derived carbons, C de Tomas and I Suarez-Martinez and F Vallejos-Burgos and MJ Lopez and K Kaneko and NA Marks, CARBON, 119, 1-9 (2017). (DOI: 10.1016/j.carbon.2017.04.004) (abstract)
Two-dimensional versus three-dimensional constraints in hetero- epitaxy/orientation relationships, P Wynblatt and D Chatain, JOURNAL OF MATERIALS SCIENCE, 52, 9630-9639 (2017). (DOI: 10.1007/s10853-017-1145-z) (abstract)
A Molecular Dynamics Simulation Study of Material Removal Mechanisms in Vibration Assisted Nano Impact-Machining by Loose Abrasives, S James and M Sundaram, JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING- TRANSACTIONS OF THE ASME, 139, 081014 (2017). (DOI: 10.1115/1.4036559) (abstract)
Multiscale transport mechanism of shale gas in micro/nano-pores, H Yu and J Chen and YB Zhu and FC Wang and HA Wu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 111, 1172-1180 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.04.050) (abstract)
Benchmarking calculations of spectral densities for the diagonal and nondiagonal exciton-phonon coupling of tetracene crystal, J Zhang and CY Zhu and WZ Liang, CHEMICAL PHYSICS LETTERS, 681, 7-15 (2017). (DOI: 10.1016/j.cplett.2017.05.021) (abstract)
Thermophysical properties of liquid UO2, ZrO2 and corium by molecular dynamics and predictive models, WK Kim and JH Shim and M Kaviany, JOURNAL OF NUCLEAR MATERIALS, 491, 126-137 (2017). (DOI: 10.1016/j.jnucmat.2017.04.030) (abstract)
Frictional properties of multi-asperity surfaces at the nanoscale, RR Santhapuram and AK Nair, COMPUTATIONAL MATERIALS SCIENCE, 136, 253-263 (2017). (DOI: 10.1016/j.commatsci.2017.05.001) (abstract)
Mixed-mode fracture toughness evaluation of a copper single crystal using atomistic simulations, CB Cui and GH Lee and HG Beom, COMPUTATIONAL MATERIALS SCIENCE, 136, 216-222 (2017). (DOI: 10.1016/j.commatsci.2017.05.011) (abstract)
Molecular dynamics simulations of water flow enhancement in carbon nanochannels, W Li and WS Wang and X Zheng and ZH Dong and YG Yan and J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 136, 60-66 (2017). (DOI: 10.1016/j.commatsci.2017.04.024) (abstract)
Investigation on mechanical properties of polycrystalline W nanowire, S Saha and MA Motalab and M Mahboob, COMPUTATIONAL MATERIALS SCIENCE, 136, 52-59 (2017). (DOI: 10.1016/j.commatsci.2017.04.025) (abstract)
Mechanistic study of bending creep behaviour of bicrystal nanobeam, KV Reddy and M Meraj and S Pal, COMPUTATIONAL MATERIALS SCIENCE, 136, 36-43 (2017). (DOI: 10.1016/j.commatsci.2017.04.028) (abstract)
Scale transition using dislocation dynamics and the nudged elastic band method, C Sobie and L Capolungo and DL McDowell and E Martinez, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 105, 161-178 (2017). (DOI: 10.1016/j.jmps.2017.05.004) (abstract)
Physical deposition behavior of stiff amphiphilic polyelectrolytes in an external electric field, DM Hu and CC Zuo and QQ Cao and HL Chen, PHYSICA SCRIPTA, 92, 085701 (2017). (DOI: 10.1088/1402-4896/aa75f1) (abstract)
MD and BCA simulations of He and H bombardment of fuzz in bcc elements, TPC Klaver and S Zhang and K Nordlund, JOURNAL OF NUCLEAR MATERIALS, 492, 113-121 (2017). (DOI: 10.1016/j.jnucmat.2017.05.023) (abstract)
Optimization of self-interstitial clusters in 3C-SiC with genetic algorithm, H Ko and A Kaczmarowski and I Szlufarska and D Morgan, JOURNAL OF NUCLEAR MATERIALS, 492, 62-73 (2017). (DOI: 10.1016/j.jnucmat.2017.05.015) (abstract)
An Eccentric Ellipse Failure Criterion for Amorphous Materials, B Ding and XY Li, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 84, 081005 (2017). (DOI: 10.1115/1.4036943) (abstract)
Coaxial Boron-Nitride/Carbon Nanotubes as a Potential Replacement for Double-Walled Carbon Nanotubes for High Strain Applications, A Chandra and NMA Krishnan and PK Patra and D Ghosh, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 17, 5252-5260 (2017). (DOI: 10.1166/jnn.2017.13819) (abstract)
Theoretical prediction of thermal transport in BC2N monolayer, CP Lin and XL Zhang and ZH Rao, NANO ENERGY, 38, 249-256 (2017). (DOI: 10.1016/j.nanoen.2017.06.003) (abstract)
Identifying time scales for violation/preservation of Stokes-Einstein relation in supercooled water, T Kawasaki and K Kim, SCIENCE ADVANCES, 3, e1700399 (2017). (DOI: 10.1126/sciadv.1700399) (abstract)
Energy dependence of He-ion-induced tungsten nanofuzz formation at non- normal incidence angles, FW Meyer and L Han and H Hijazi and ME Bannister and KA Unocic and CM Parish and PS Krstic, NUCLEAR MATERIALS AND ENERGY, 12, 366-371 (2017). (DOI: 10.1016/j.nme.2017.01.013) (abstract)
Strength of the repulsive part of the interatomic potential determines fragility in metallic liquids, CE Pueblo and MH Sun and KF Kelton, NATURE MATERIALS, 16, 792-+ (2017). (DOI: 10.1038/NMAT4935) (abstract)
Negative Thermal Expansion of Ultrathin Metal Nanowires: A Computational Study, DT Ho and SY Kwon and HS Park and SY Kim, NANO LETTERS, 17, 5113-5118 (2017). (DOI: 10.1021/acs.nanolett.7b02468) (abstract)
Stress effects on lithiation in silicon, B Ding and H Wu and ZP Xu and XY Li and HJ Gao, NANO ENERGY, 38, 486-493 (2017). (DOI: 10.1016/j.nanoen.2017.06.021) (abstract)
Assessing the reliability of computing ion pair lifetimes and self- diffusivity to predict experimental viscosity trends of ionic liquids, MT Humbert and Y Zhang and EJ Maginn, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2, 293-300 (2017). (DOI: 10.1039/c7me00015d) (abstract)
Molecular dynamics of dilute binary chromonic liquid crystal mixtures, OMM Rivas and AD Rey, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2, 223-234 (2017). (DOI: 10.1039/c7me00019g) (abstract)
Effective design of supramolecular polymer adhesives based on multiple CH/pi interactions, T Yamate and H Suzuki and K Kumazawa and T Fujiwara and T Yamaguchi and M Akazome, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2, 214-222 (2017). (DOI: 10.1039/c7me00022g) (abstract)
Modeling of tensile testing on perfect and defective graphenylene nanotubes using molecular dynamics simulations, S Rouhi, MATERIALS RESEARCH EXPRESS, 4, 085012 (2017). (DOI: 10.1088/2053-1591/aa7db2) (abstract)
Effect of irradiation on mechanical properties of symmetrical grain boundaries investigated by atomic simulations, XY Wang and N Gao and W Setyawan and B Xu and W Liu and ZG Wang, JOURNAL OF NUCLEAR MATERIALS, 491, 154-161 (2017). (DOI: 10.1016/j.jnucmat.2017.04.051) (abstract)
Sputtering of lithiated and oxidated carbon surfaces by low-energy deuterium irradiation, FJ Dominguez-Gutierrez and PS Krstic, JOURNAL OF NUCLEAR MATERIALS, 492, 56-61 (2017). (DOI: 10.1016/j.jnucmat.2017.05.014) (abstract)
Relationship of deformation mode with strain-dependent shear transformation zone size in Cu-Zr metallic glasses using molecular dynamics simulations, C Zhong and QP Cao and XD Wang and DX Zhang and HJ Fecht and JZ Jiang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 469, 45-50 (2017). (DOI: 10.1016/j.jnoncrysol.2017.04.008) (abstract)
Experimental investigation and molecular dynamics simulation of acid- doped polybenzimidazole as a new membrane for air-breathing microbial fuel cells, G Bahlakeh and MM Hasani-Sadrabadi and SH Emami and SNS Eslami and E Dashtimoghadam and MA Shokrgozar and KI Jacob, JOURNAL OF MEMBRANE SCIENCE, 535, 221-229 (2017). (DOI: 10.1016/j.memsci.2017.04.045) (abstract)
Reactive molecular dynamics: an effective tool for modelling the sol- gel synthesis of bioglasses, AS Cote and AN Cormack and A Tilocca, JOURNAL OF MATERIALS SCIENCE, 52, 9006-9013 (2017). (DOI: 10.1007/s10853-017-1009-6) (abstract)
Coarse-Grained Models of Aqueous and Pure Liquid Alkanes, G Gyawali and S Sternfield and R Kumar and SW Rick, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 3846-3853 (2017). (DOI: 10.1021/acs.jctc.7b00389) (abstract)
New Coarse-Grained Model and Its Implementation in Simulations of Graphene Assemblies, JJ Shang and QS Yang and X Liu, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 3706-3714 (2017). (DOI: 10.1021/acs.jctc.7b00051) (abstract)
Acceleration of Semiempirical QM/MM Methods through Message Passage Interface (MPI), Hybrid MPI/Open Multiprocessing, and Self-Consistent Field Accelerator Implementations, P Ojeda-May and K Nam, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 3525-3536 (2017). (DOI: 10.1021/acs.jctc.7b00322) (abstract)
Uniaxial stress-driven grain boundary migration in Hexagonal Close- packed (HCP) metals: Theory and MD simulations, S Tang and G Zhang and N Zhou and TF Guo and XX Huang, INTERNATIONAL JOURNAL OF PLASTICITY, 95, 82-104 (2017). (DOI: 10.1016/j.ijplas.2017.04.001) (abstract)
Influence of packing density and stress on the dynamic response of granular materials, M Otsubo and C O'Sullivan and KJ Hanley and WW Sim, GRANULAR MATTER, 19, 50 (2017). (DOI: 10.1007/s10035-017-0729-2) (abstract)
Molecular dynamics simulations of the buckling behavior of defective carbon nanotubes embedded in epoxy nanocomposites, X Peng and SA Meguid, EUROPEAN POLYMER JOURNAL, 93, 246-258 (2017). (DOI: 10.1016/j.eurpolymj.2017.06.010) (abstract)
Fracture of beta-SiC bulk with a void of different shapes under different loading modes, L Wang and WS Yu and SP Shen, ENGINEERING FRACTURE MECHANICS, 181, 29-37 (2017). (DOI: 10.1016/j.engfracmech.2017.06.020) (abstract)
Recovery of Multicomponent Shale Gas from Single Nanopores, HY Wu and YD He and R Qiao, ENERGY & FUELS, 31, 7932-7940 (2017). (DOI: 10.1021/acs.energyfuels.7b01013) (abstract)
GPU-accelerated red blood cells simulations with transport dissipative particle dynamics, AL Blumers and YH Tang and Z Li and XJ Li and GE Karniadakis, COMPUTER PHYSICS COMMUNICATIONS, 217, 171-179 (2017). (DOI: 10.1016/j.cpc.2017.03.016) (abstract)
Mechanical properties of penta-graphene, hydrogenated penta-graphene, and penta-CN2 sheets, MQ Le, COMPUTATIONAL MATERIALS SCIENCE, 136, 181-190 (2017). (DOI: 10.1016/j.commatsci.2017.05.004) (abstract)
On the influence of junction structures on the mechanical and thermal properties of carbon honeycombs, XK Gu and ZQ Pang and YJ Wei and RG Yang, CARBON, 119, 278-286 (2017). (DOI: 10.1016/j.carbon.2017.04.054) (abstract)
Chemically interconnected light-weight 3D-carbon nanotube solid network, S Ozden and T Tsafack and PS Owuor and YL Li and AS Jalilov and R Vajtai and CS Tiwary and J Lou and JM Tour and AD Mohite and PM Ajayan, CARBON, 119, 142-149 (2017). (DOI: 10.1016/j.carbon.2017.03.086) (abstract)
Graphene helicoid as novel nanospring, HF Zhan and YY Zhang and CH Yang and G Zhang and YT Gu, CARBON, 120, 258-264 (2017). (DOI: 10.1016/j.carbon.2017.05.044) (abstract)
Size and strain rate effects in tensile strength of penta-twinned Ag nanowires, X Zhang and XY Li and HJ Gao, ACTA MECHANICA SINICA, 33, 792-800 (2017). (DOI: 10.1007/s10409-017-0675-6) (abstract)
The austenite/lath martensite interface in steels: Structure, athermal motion, and in-situ transformation strain revealed by simulation and theory, F Maresca and WA Curtin, ACTA MATERIALIA, 134, 302-323 (2017). (DOI: 10.1016/j.actamat.2017.05.044) (abstract)
Reformulation of Gasoline To Replace Aromatics by Biomass-Derived Alkyl Levulinates, G Shrivastav and TS Khan and M Agarwal and MA Haider, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 5, 7118-7127 (2017). (DOI: 10.1021/acssuschemeng.7b01316) (abstract)
Mechanism and Prediction of Gas Permeation through Sub-Nanometer Graphene Pores: Comparison of Theory and Simulation, Z Yuan and AG Rajan and RP Misra and LW Drahushuk and KV Agrawal and MS Strano and D Blankschtein, ACS NANO, 11, 7974-7987 (2017). (DOI: 10.1021/acsnano.7b02523) (abstract)
Optimizing the mechanical properties of cellulose nanopaper through surface energy and critical length scale considerations, X Qin and SZ Feng and ZX Meng and S Keten, CELLULOSE, 24, 3289-3299 (2017). (DOI: 10.1007/s10570-017-1367-x) (abstract)
Learning reduced kinetic Monte Carlo models of complex chemistry from molecular dynamics, Q Yang and CA Sing-Long and EJ Reed, CHEMICAL SCIENCE, 8, 5781-5796 (2017). (DOI: 10.1039/c7sc01052d) (abstract)
Role of Surface Chemistry in Grain Adhesion and Dissipation during Collisions of Silica Nanograins, AH Quadery and BD Doan and WC Tucker and AR Dove and PK Schelling, ASTROPHYSICAL JOURNAL, 844, 105 (2017). (DOI: 10.3847/1538-4357/aa7890) (abstract)
Energetics of Hydrogen Segregation to alpha-Fe Grain Boundaries for Modeling Stress Corrosion Cracking, M Rajagopalan and I Adlakha and MA Tschopp and KN Solanki, JOM, 69, 1398-1403 (2017). (DOI: 10.1007/s11837-017-2386-7) (abstract)
Effect of Ni and vacancy concentration on initial formation of Cu precipitate in Fe-Cu-Ni ternary alloys by molecular dynamics simulation, K Liu and LJ Hu and QF Zhang and YP Xie and C Gao and HY Dong and WY Liang, CHINESE PHYSICS B, 26, 083601 (2017). (DOI: 10.1088/1674-1056/26/8/083601) (abstract)
Molecular Understanding of Pyridinium Ionic Liquids as Absorbents with Water as Refrigerant for Use in Heat Pumps, PB Sanchez and M Traikia and A Dequid and AAH Padua and J Garcia, AICHE JOURNAL, 63, 3523-3531 (2017). (DOI: 10.1002/aic.15690) (abstract)
Nanovoid failure in Magnesium under dynamic loads, C Gregoire and M Ponga, ACTA MATERIALIA, 134, 360-374 (2017). (DOI: 10.1016/j.actamat.2017.05.016) (abstract)
Atomistic simulations of dislocation behavior in a model FCC multicomponent concentrated solid solution alloy, SI Rao and C Woodward and TA Parthasarathy and O Senkov, ACTA MATERIALIA, 134, 188-194 (2017). (DOI: 10.1016/j.actamat.2017.05.071) (abstract)
Hardening of shear band in metallic glass, JG Wang and YC Hu and PF Guan and KK Song and L Wang and G Wang and Y Pan and B Sarac and J Eckert, SCIENTIFIC REPORTS, 7, 7076 (2017). (DOI: 10.1038/s41598-017-07669-9) (abstract)
A novel method for constructing continuous intrinsic surfaces of nanoparticles, DT Allen and CD Lorenz, JOURNAL OF MOLECULAR MODELING, 23, 219 (2017). (DOI: 10.1007/s00894-017-3378-9) (abstract)
Curious Characteristics of Polar and Nonpolar Molecules Confined within Carbon Nanotubes (CNT) of Varied Diameter: Insights from Molecular Dynamics Simulation, P Sahu and SM Ali, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 62, 2307-2315 (2017). (DOI: 10.1021/acs.jced.7b00186) (abstract)
Nonlinear response from the perspective of energy landscapes and beyond, A Heuer and CFE Schroer and D Diddens and C Rehwald and M Blank-Burian, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 226, 3061-3078 (2017). (DOI: 10.1140/epjst/e2017-70080-x) (abstract)
Simulations of dislocation core in pyramidal plane of n- and p-doped wurtzite GaN and AlGaN, IG Batyrev and NS Weingarten and KA Jones, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 254, 1600736 (2017). (DOI: 10.1002/pssb.201600736) (abstract)
Anisotropic elastic modulus, high Poisson's ratio and negative thermal expansion of graphynes and graphdiynes, SA Hernandez and AF Fonseca, DIAMOND AND RELATED MATERIALS, 77, 57-64 (2017). (DOI: 10.1016/j.diamond.2017.06.002) (abstract)
Molecular Simulations of Solute Transport in Polymer Melts, K Zhang and SK Kumar, ACS MACRO LETTERS, 6, 864-868 (2017). (DOI: 10.1021/acsmacrolett.7b00339) (abstract)
Nonlinear Mechanics of Triblock Copolymer Elastomers: From Molecular Simulations to Network Models, AJ Parker and J Rottler, ACS MACRO LETTERS, 6, 786-790 (2017). (DOI: 10.1021/acsmacrolett.7b00369) (abstract)
Molecular simulation study of water transport through aquaporin- inspired pore geometry, M Shahbabaei and D Kim, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 31, 3845-3851 (2017). (DOI: 10.1007/s12206-017-0729-5) (abstract)
Graphene Nanoribbon Based Thermoelectrics: Controllable Self-Doping and Long-Range Disorder, HS Li and JC Grossman, ADVANCED SCIENCE, 4, 1600467 (2017). (DOI: 10.1002/advs.201600467) (abstract)
Self-Healing and Shape Memory Effects in Gold Microparticles through the Defects-Mediated Diffusion, O Kovalenko and C Brandl and L Klinger and E Rabkin, ADVANCED SCIENCE, 4, 1700159 (2017). (DOI: 10.1002/advs.201700159) (abstract)
Atomistic Insights into the Effects of Residual Stress during Nanoindentation, K Sun and JQ Shi and LF Ma, CRYSTALS, 7, 240 (2017). (DOI: 10.3390/cryst7080240) (abstract)
Longitudinal vibrations of aluminum nanobeams by applying elastic moduli of bulk and surface: molecular dynamics simulation and continuum model, S Hosseini-Hashemi and M Fakher and R Nazemnezhad, MATERIALS RESEARCH EXPRESS, 4, 085036 (2017). (DOI: 10.1088/2053-1591/aa8152) (abstract)
Ring Polymers: Threadings, Knot Electrophoresis and Topological Glasses, D Michieletto and D Marenduzzo and E Orlandini and MS Turner, POLYMERS, 9, 349 (2017). (DOI: 10.3390/polym9080349) (abstract)
Mechanical Pulling of Linked Ring Polymers: Elastic Response and Link Localisation, M Caraglio and C Micheletti and E Orlandini, POLYMERS, 9, 327 (2017). (DOI: 10.3390/polym9080327) (abstract)
Molecular dynamics simulation studies of gold nano-cluster on silicon (001) surface, SS Sarangi and PV Satyam and SK Nayak and SD Mahanti, INDIAN JOURNAL OF PHYSICS, 91, 853-859 (2017). (DOI: 10.1007/s12648-017-0975-5) (abstract)
A Peridynamics Model for the Propagation of Hydraulic Fractures in Naturally Fractured Reservoirs, H Ouchi and A Katiyar and JT Foster and MM Sharma, SPE JOURNAL, 22, 1082-1102 (2017). (DOI: 10.2118/173361-PA) (abstract)
Effects of the nitrogen doping configuration and site on the thermal conductivity of defective armchair graphene nanoribbons, AE Senturk and AS Oktem and AES Konukman, JOURNAL OF MOLECULAR MODELING, 23, 247 (2017). (DOI: 10.1007/s00894-017-3415-8) (abstract)
Quantitative study on interactions between interfacial misfit dislocation networks and matrix dislocations in Ni-based single crystal superalloys, J Xiong and YX Zhu and ZH Li and MS Huang, ACTA MECHANICA SOLIDA SINICA, 30, 345-353 (2017). (DOI: 10.1016/j.camss.2017.07.004) (abstract)
Studies of lithiumization and boronization of ATJ graphite PFCs in NSTX-U, FJ Dominguez-Gutierrez and F Bedoya and PS Krstic and JP Allain and AL Neff and K Luitjohan, NUCLEAR MATERIALS AND ENERGY, 12, 334-340 (2017). (DOI: 10.1016/j.nme.2016.12.028) (abstract)
Impact of interaction range and curvature on crystal growth of particles confined to spherical surfaces, S Paquay and GJ Both and P van der Schoot, PHYSICAL REVIEW E, 96, 012611 (2017). (DOI: 10.1103/PhysRevE.96.012611) (abstract)
Conditions for escape of a rotor in a rotary nanobearing from short triple-wall nanotubes, J Shi and LN Liu and K Cai and QH Qin, SCIENTIFIC REPORTS, 7, 6772 (2017). (DOI: 10.1038/s41598-017-07184-x) (abstract)
Extending the range and physical accuracy of coarse-grained models: Order parameter dependent interactions, JW Wagner and T Dannenhoffer- Lafage and J Jin and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 147, 044113 (2017). (DOI: 10.1063/1.4995946) (abstract)
The mesoscopic membrane with proteins (MesM-P) model, A Davtyan and M Simunovic and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 147, 044101 (2017). (DOI: 10.1063/1.4993514) (abstract)
A scheme for the generation of Fe-P networks to search for low-energy LiFePO4 crystal structures, XB Lv and X Zhao and SQ Wu and P Wu and Y Sun and MC Nguyen and YL Shi and ZJ Lin and CZ Wang and KM Ho, JOURNAL OF MATERIALS CHEMISTRY A, 5, 14611-14618 (2017). (DOI: 10.1039/c7ta02532g) (abstract)
Enthalpy Landscape Dictates the Irradiation- Induced Disordering of Quartz, NMA Krishnan and B Wang and YT Yu and Y Le Pape and G Sant and M Bauchy, PHYSICAL REVIEW X, 7, 031019 (2017). (DOI: 10.1103/PhysRevX.7.031019) (abstract)
Structural vs. compositional disorder in thermal conductivity reduction of SiGe alloys, JH Nie and R Ranganathan and Z Liang and P Keblinski, JOURNAL OF APPLIED PHYSICS, 122, 045104 (2017). (DOI: 10.1063/1.4994169) (abstract)
Insights into traction-separation phenomena of graphene- cis-1,4-polyisoprene interface using molecular dynamics, J Jose and TB Varkey and N Swaminathan, POLYMER, 122, 280-295 (2017). (DOI: 10.1016/j.polymer.2017.06.038) (abstract)
Effects of a "bound" substrate layer on the dynamics of supported polymer films, WG Zhang and JF Douglas and FW Starr, JOURNAL OF CHEMICAL PHYSICS, 147, 044901 (2017). (DOI: 10.1063/1.4994064) (abstract)
Effective interactions between a pair of particles modified with tethered chains, L Baran and S Sokolowski, JOURNAL OF CHEMICAL PHYSICS, 147, 044903 (2017). (DOI: 10.1063/1.4994919) (abstract)
Structural and dynamic characteristics in monolayer square ice, YB Zhu and FC Wang and HA Wu, JOURNAL OF CHEMICAL PHYSICS, 147, 044706 (2017). (DOI: 10.1063/1.4995432) (abstract)
Nanolayering around and thermal resistivity of the water-hexagonal boron nitride interface, T Akiner and JK Mason and H Erturk, JOURNAL OF CHEMICAL PHYSICS, 147, 044709 (2017). (DOI: 10.1063/1.4985913) (abstract)
Simulations of twisted bilayer orthorhombic black phosphorus, DX Pan and TC Wang and WD Xiao and DM Hu and YG Yao, PHYSICAL REVIEW B, 96, 041411 (2017). (DOI: 10.1103/PhysRevB.96.041411) (abstract)
Multilayer Two-Dimensional Water Structure Confined in MoS2, K Kwac and I Kim and TA Pascal and WK Goddard and HG Park and Y Jung, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 16021-16028 (2017). (DOI: 10.1021/acs.jpcc.7b05153) (abstract)
Effects of Embedded Dipole Layers on Electrostatic Properties of Alkanethiolate Self-Assembled Monolayers, OM Cabarcos and S Schuster and I Hehn and PP Zhang and MM Maitani and N Sullivan and JB Giguere and JF Morin and PS Weiss and E Zojer and M Zhamikov and DL Allara, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 15815-15830 (2017). (DOI: 10.1021/acs.jpcc.7b04694) (abstract)
Molecular Dynamics Simulations of the Rotational and Translational Diffusion of a Janus Rod-Shaped Nanoparticle, A Kharazmi and NV Priezjev, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 7133-7139 (2017). (DOI: 10.1021/acs.jpcb.7b03720) (abstract)
Sink or Swim: Ions and Organics at the Ice-Air Interface, A Hudait and MT Allen and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 10095-10103 (2017). (DOI: 10.1021/jacs.7b05233) (abstract)
Tunable Multiscale Nanoparticle Ordering by Polymer Crystallization, D Zhao and V Gimenez-Pinto and AM Jimenez and LX Zhao and J Jestin and SK Kumar and B Kuei and ED Gomez and AS Prasad and LS Schadler and MM Khani and BC Benicewicz, ACS CENTRAL SCIENCE, 3, 751-758 (2017). (DOI: 10.1021/acscentsci.7b00157) (abstract)
Pressure Induced Liquid-to-Liquid Transition in Zr-based Supercooled Melts and Pressure Quenched Glasses, W Dmowski and S Gierlotka and Z Wang and Y Yokoyama and B Palosz and T Egami, SCIENTIFIC REPORTS, 7, 6564 (2017). (DOI: 10.1038/s41598-017-06890-w) (abstract)
Rapid conformational fluctuations in a model of methylcellulose, XL Li and FS Bates and KD Dorfman, PHYSICAL REVIEW MATERIALS, 1, 025604 (2017). (DOI: 10.1103/PhysRevMaterials.1.025604) (abstract)
On the debris-level origins of adhesive wear, R Aghababaei and DH Warner and JF Molinari, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, 7935-7940 (2017). (DOI: 10.1073/pnas.1700904114) (abstract)
Deconstructing Temperature Gradients across Fluid Interfaces: The Structural Origin of the Thermal Resistance of Liquid-Vapor Interfaces, J Muscatello and E Chacon and P Tarazona and F Bresme, PHYSICAL REVIEW LETTERS, 119, 045901 (2017). (DOI: 10.1103/PhysRevLett.119.045901) (abstract)
A Versatile Framework for Simulating the Dynamic Mechanical Structure of Cytoskeletal Networks, SL Freedman and S Banerjee and GM Hocky and AR Dinner, BIOPHYSICAL JOURNAL, 113, 448-460 (2017). (DOI: 10.1016/j.bpj.2017.06.003) (abstract)
Wettability of a nano-droplet in an electric field: A molecular dynamics study, DY Zong and Z Yang and YY Duan, APPLIED THERMAL ENGINEERING, 122, 71-79 (2017). (DOI: 10.1016/j.applthermaleng.2017.04.064) (abstract)
Molecular Dynamics Modeling and Simulation of Diamond Cutting of Cerium, JJ Zhang and HB Zheng and MB Shuai and Y Li and Y Yang and T Sun, NANOSCALE RESEARCH LETTERS, 12, 464 (2017). (DOI: 10.1186/s11671-017-2235-1) (abstract)
Probing large viscosities in glass-formers with nonequilibrium simulations, V Jadhao and MO Robbins, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, 7952-7957 (2017). (DOI: 10.1073/pnas.1705978114) (abstract)
Unique Phase Behavior of Inverse Tapered Block Copolymers: Self Consistent Field Theory and Molecular Dynamics Simulations, JR Brown and YM Seo and SW Sides and LM Hall, MACROMOLECULES, 50, 5619-5626 (2017). (DOI: 10.1021/acs.macromol.7b00522) (abstract)
Anomalous diffusion and stress relaxation in surfactant micelles, S Dhakal and R Sureshkumar, PHYSICAL REVIEW E, 96, 012605 (2017). (DOI: 10.1103/PhysRevE.96.012605) (abstract)
Investigation of the shock-induced chemical reaction (SICR) in Ni plus Al nanoparticle mixtures, YN Xiong and SF Xiao and HQ Deng and WJ Zhu and WY Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 17607-17617 (2017). (DOI: 10.1039/c7cp03176a) (abstract)
Raman evidence for pressure-induced formation of diamondene, LGP Martins and MJS Matos and AR Paschoal and PTC Freire and NF Andrade and AL Aguiar and J Kong and BRA Neves and AB de Oliveira and MSC Mazzoni and AG Souza and LG Cancado, NATURE COMMUNICATIONS, 8, 96 (2017). (DOI: 10.1038/s41467-017-00149-8) (abstract)
Experimental and numerical investigation of nanoparticle releasing in AFM nanomanipulation using high voltage electrostatic forces, HG Kashani and S Shokrolahi and HA Moayyer and MS Panahi and AS Zavareh, JOURNAL OF APPLIED PHYSICS, 122, 034305 (2017). (DOI: 10.1063/1.4995287) (abstract)
On the effect of confined fluid molecular structure on nonequilibrium phase behaviour and friction, JP Ewen and C Gattinoni and J Zhang and DM Heyes and HA Spikes and D Dini, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 17883-17894 (2017). (DOI: 10.1039/c7cp01895a) (abstract)
Parameterization of a coarse-grained model with short-ranged interactions for modeling fuel cell membranes with controlled water uptake, JB Lu and C Miller and V Molinero, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 17698-17707 (2017). (DOI: 10.1039/c7cp02281f) (abstract)
Molecular Simulation of Thermo-osmotic Slip, R Ganti and YW Liu and D Frenkel, PHYSICAL REVIEW LETTERS, 119, 038002 (2017). (DOI: 10.1103/PhysRevLett.119.038002) (abstract)
Thermal conductivity of cross-linked polyethylene from molecular dynamics simulation, X Xiong and M Yang and CL Liu and XB Li and DW Tang, JOURNAL OF APPLIED PHYSICS, 122, 035104 (2017). (DOI: 10.1063/1.4994797) (abstract)
The influence of covering a germanium nanowire with a single wall carbon nanotube on mechanical properties: A molecular dynamics study, M Abdollahi and J Davoodi, JOURNAL OF APPLIED PHYSICS, 122, 035102 (2017). (DOI: 10.1063/1.4994011) (abstract)
Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity, LH Chen and TD Huan and R Ramprasad, SCIENTIFIC REPORTS, 7, 6128 (2017). (DOI: 10.1038/s41598-017-06357-y) (abstract)
Dependencies of the Adhesion Forces between TiO2 Nanoparticles on Size and Ambient Humidity, J Laube and M Dormann and HJ Schmid and L Madler and LC Ciacchi, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 15294-15303 (2017). (DOI: 10.1021/acs.jpcc.7b05655) (abstract)
Dynamics of Charged Species in Ionic-Neutral Block Copolymer and Surfactant Complexes, JM Borreguero and PA Pincus and BG Sumpter and M Goswami, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 6958-6968 (2017). (DOI: 10.1021/acs.jpcb.7b05047) (abstract)
Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations, VJ Witherspoon and LM Yu and S Jawahery and E Braun and SM Moosavi and SK Schnell and B Smit and JA Reimer, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 15456-15462 (2017). (DOI: 10.1021/acs.jpcc.7b03181) (abstract)
Influence of Molecular Shape on the Thermal Stability and Molecular Orientation of Vapor-Deposited Organic Semiconductors, DM Walters and L Antony and JJ de Pablo and MD Ediger, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 3380-3386 (2017). (DOI: 10.1021/acs.jpclett.7b01097) (abstract)
Nucleation of Salt Crystals in Clay Minerals: Molecular Dynamics Simulation, H Dashtian and HM Wang and M Sahimi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 3166-3172 (2017). (DOI: 10.1021/acs.jpclett.7b01306) (abstract)
Unraveling atomic-level self-organization at the plasma-material interface, JP Allain and A Shetty, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 283002 (2017). (DOI: 10.1088/1361-6463/aa7506) (abstract)
Machine-learning approach for local classification of crystalline structures in multiphase systems, C Dietz and T Kretz and MH Thoma, PHYSICAL REVIEW E, 96, 011301 (2017). (DOI: 10.1103/PhysRevE.96.011301) (abstract)
Giant Thermal Rectification from Single-Carbon Nanotube-Graphene Junction, XM Yang and DP Yu and BY Cao, ACS APPLIED MATERIALS & INTERFACES, 9, 24078-24084 (2017). (DOI: 10.1021/acsami.7b04464) (abstract)
Shape of a Stretched Polymer, AS Sassi and S Assenza and P De Los Rios, PHYSICAL REVIEW LETTERS, 119, 037801 (2017). (DOI: 10.1103/PhysRevLett.119.037801) (abstract)
Measuring Interlayer Shear Stress in Bilayer Graphene, GR Wang and ZH Dai and YL Wang and PH Tan and LQ Liu and ZP Xu and YG Wei and R Huang and Z Zhang, PHYSICAL REVIEW LETTERS, 119, 036101 (2017). (DOI: 10.1103/PhysRevLett.119.036101) (abstract)
Molecular dynamics simulation of BCC Ta with coherent twin boundaries under nanoindentation, C Huang and XH Peng and T Fu and X Chen and HG Xiang and QB Li and N Hu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 700, 609-616 (2017). (DOI: 10.1016/j.msea.2017.06.048) (abstract)
Properties of helium bubbles in covalent systems at the nanoscale: A combined numerical and experimental study, J Deres and ML David and K Alix and C Hebert and DTL Alexander and L Pizzagalli, PHYSICAL REVIEW B, 96, 014110 (2017). (DOI: 10.1103/PhysRevB.96.014110) (abstract)
Thermal conductivity of hexagonal Si and hexagonal Si nanowires from first-principles, M Raya-Moreno and H Aramberri and JA Seijas-Bellido and X Cartoixa and R Rurali, APPLIED PHYSICS LETTERS, 111, 032107 (2017). (DOI: 10.1063/1.4985278) (abstract)
Carrier mobility in mesoscale heterogeneous organic materials: Effects of crystallinity and anisotropy on efficient charge transport, H Kobayashi and R Shirasawa and M Nakamoto and S Hattori and S Tomiya, APPLIED PHYSICS LETTERS, 111, 033301 (2017). (DOI: 10.1063/1.4995243) (abstract)
Molecular Dynamics Simulations of Uranyl Species Adsorption and Diffusion Behavior on Pyrophyllite at Different Temperatures, TN Zhang and XW Xu and L Dong and ZY Tan and CL Liu, ACTA PHYSICO-CHIMICA SINICA, 33, 2013-2021 (2017). (DOI: 10.3866/PKU.WHXB201705113) (abstract)
Cassandra: An open source Monte Carlo package for molecular simulation, JK Shah and E Marin-Rimoldi and RG Mullen and BP Keene and S Khan and AS Paluch and N Rai and LL Romanielo and TW Rosch and B Yoo and EJ Maginn, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 1727-1739 (2017). (DOI: 10.1002/jcc.24807) (abstract)
The formation and destruction of stacking fault tetrahedron in fcc metals: A molecular dynamics study, L Zhang and C Lu and G Michal and G Deng and K Tieu, SCRIPTA MATERIALIA, 136, 78-82 (2017). (DOI: 10.1016/j.scriptamat.2017.04.019) (abstract)
Molecular Dynamics Simulation of Brushes Formed by Star Polyelectrolytes Under Theta Solvent Conditions, K Miliou and LN Gergidis and C Vlahos, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1110-1117 (2017). (DOI: 10.1002/polb.24363) (abstract)
Negative thermal expansion of quartz glass at low temperatures: An ab initio simulation study, C Scherer and J Horbach and F Schmid and M Letz, JOURNAL OF NON-CRYSTALLINE SOLIDS, 468, 82-91 (2017). (DOI: 10.1016/j.jnoncrysol.2017.04.035) (abstract)
Atomic packing and medium-range order in Ni3Al metallic glass, S Trady and A Hasnaoui and M Mazroui, JOURNAL OF NON-CRYSTALLINE SOLIDS, 468, 27-33 (2017). (DOI: 10.1016/j.jnoncrysol.2017.04.026) (abstract)
Modeling the thermal poling of glasses using molecular dynamics. Part 2: Effects on elastic properties, M Reveil and A Tandia and J Luo and KD Vargheese and S Goyal and JC Mauro and P Clancy, JOURNAL OF NON- CRYSTALLINE SOLIDS, 468, 17-26 (2017). (DOI: 10.1016/j.jnoncrysol.2017.04.017) (abstract)
Thermal stability and thermal conductivity of phosphorene in phosphorene/graphene van der Waals heterostructures, QX Pei and XL Zhang and ZW Ding and YY Zhang and YW Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 17180-17186 (2017). (DOI: 10.1039/c7cp02553j) (abstract)
Can dual-ligand targeting enhance cellular uptake of nanoparticles?, QS Xia and HM Ding and YQ Ma, NANOSCALE, 9, 8982-8989 (2017). (DOI: 10.1039/c7nr01020f) (abstract)
Molecular interactions and thermal transport in ionic liquids with carbon nanomaterials, JMP Franca and CAN de Castro and AAH Padua, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 17075-17087 (2017). (DOI: 10.1039/c7cp01952a) (abstract)
Determination of onset temperature from the entropy for fragile to strong liquids, A Banerjee and MK Nandi and S Sastry and SM Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 147, 024504 (2017). (DOI: 10.1063/1.4991848) (abstract)
Ab initio and classical atomistic modelling of structure and defects in crystalline orthorhombic polyethylene: Twin boundaries, slip interfaces, and nature of barriers, PAT Olsson and E Schroder and P Hyldgaard and M Kroon and E Andreasson and E Bergvall, POLYMER, 121, 234-246 (2017). (DOI: 10.1016/j.polymer.2017.06.008) (abstract)
Limited thermal transport in rippled graphene induced by bi-axial strain for thermoelectric applications, KH Park and U Ravaioli, JOURNAL OF APPLIED PHYSICS, 122, 025115 (2017). (DOI: 10.1063/1.4993911) (abstract)
The chirality-dependent fracture properties of single-layer graphene sheets: Molecular dynamics simulations and finite element method, ZHY Jiang and R Lin and PS Yu and Y Liu and N Wei and JH Zhao, JOURNAL OF APPLIED PHYSICS, 122, 025110 (2017). (DOI: 10.1063/1.4993176) (abstract)
Cooperative wrapping of nanoparticles of various sizes and shapes by lipid membranes, K Xiong and JY Zhao and DW Yang and QW Cheng and JL Wang and HB Ji, SOFT MATTER, 13, 4644-4652 (2017). (DOI: 10.1039/c7sm00345e) (abstract)
Electrode/Electrolyte Interface in the Li-O (2) Battery: Insight from Molecular Dynamics Study, AV Sergeev and AV Chertovich and DM Itkis and A Sen and A Gross and AR Khokhlov, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 14463-14469 (2017). (DOI: 10.1021/acs.jpcc.7b03861) (abstract)
First-principles Green-Kubo method for thermal conductivity calculations, J Kang and LW Wang, PHYSICAL REVIEW B, 96, 020302 (2017). (DOI: 10.1103/PhysRevB.96.020302) (abstract)
Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal- O-H Angle Bending Terms, M Pouvreau and JA Greathouse and RT Cygan and AG Kalinichev, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 14757-14771 (2017). (DOI: 10.1021/acs.jpcc.7b05362) (abstract)
Thermodynamic Simulation of the RDX-Aluminum Interface Using ReaxFF Molecular Dynamics, N Wang and JH Peng and AM Pang and TS He and F Du and A Jaramillo-Botero, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 14597-14610 (2017). (DOI: 10.1021/acs.jpcc.7b03108) (abstract)
Experimental and Theoretical Study of Ionic Pair Dissociation in a Lithium Ion-Linear Polyethylenimine-Polyacrylonitrile Blend for Solid Polymer Electrolytes, F Pignanelli and M Romero and R Faccio and AW Mombru, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 6759-6765 (2017). (DOI: 10.1021/acs.jpcb.7b04634) (abstract)
Effects of Frothers and Oil at Saltwater-Air Interfaces for Oil Separation: Molecular Dynamics Simulations and Experimental Measurements, L Chong and YC Lai and M Gray and Y Soong and F Shi and YH Duan, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 6699-6707 (2017). (DOI: 10.1021/acs.jpcb.7b03313) (abstract)
Perfluoropolyethers: Development of an All-Atom Force Field for Molecular Simulations and Validation with New Experimental Vapor Pressures and Liquid Densities, JE Black and GMC Silva and C Klein and CR Iacovella and P Morgado and LFG Martins and EJM Filipe and C McCabe, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 6588-6600 (2017). (DOI: 10.1021/acs.jpcb.7b00891) (abstract)
Effect of Shock-Induced Cavitation Bubble Collapse on the damage in the Simulated Perineuronal Net of the Brain, YT Wu and A Adnan, SCIENTIFIC REPORTS, 7, 5323 (2017). (DOI: 10.1038/s41598-017-05790-3) (abstract)
Robustness of the cluster expansion: Assessing the roles of relaxation and numerical error, AH Nguyen and CW Rosenbrock and CS Reese and GLW Hart, PHYSICAL REVIEW B, 96, 014107 (2017). (DOI: 10.1103/PhysRevB.96.014107) (abstract)
Empirical interatomic potentials optimized for phonon properties, A Rohskopf and HR Seyf and K Gordiz and T Tadano and A Henry, NPJ COMPUTATIONAL MATERIALS, 3, 27 (2017). (DOI: 10.1038/s41524-017-0026-y) (abstract)
The atomic simulation environment-a Python library for working with atoms, AH Larsen and JJ Mortensen and J Blomqvist and IE Castelli and R Christensen and M Dulak and J Friis and MN Groves and B Hammer and C Hargus and ED Hermes and PC Jennings and PB Jensen and J Kermode and JR Kitchin and EL Kolsbjerg and J Kubal and K Kaasbjerg and S Lysgaard and JB Maronsson and T Maxson and T Olsen and L Pastewka and A Peterson and C Rostgaard and J Schiotz and O Schutt and M Strange and KS Thygesen and T Vegge and L Vilhelmsen and M Walter and ZH Zeng and KW Jacobsen, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 273002 (2017). (DOI: 10.1088/1361-648X/aa680e) (abstract)
Self-organization of clusters by a standing surface acoustic wave, C Taillan and N Combe and J Morillo, PHYSICAL REVIEW B, 96, 035414 (2017). (DOI: 10.1103/PhysRevB.96.035414) (abstract)
Multiscale Shear-Lag Analysis of Stiffness Enhancement in Polymer- Graphene Nanocomposites, A Weerasinghe and CT Lu and D Maroudas and A Ramasubramaniam, ACS APPLIED MATERIALS & INTERFACES, 9, 23092-23098 (2017). (DOI: 10.1021/acsami.7b03159) (abstract)
Molecular Insight into Water Desalination across Multilayer Graphene Oxide Membranes, B Chen and HF Jiang and X Liu and XJ Hu, ACS APPLIED MATERIALS & INTERFACES, 9, 22826-22836 (2017). (DOI: 10.1021/acsami.7b05307) (abstract)
Thermal stiffening of clamped elastic ribbons, DD Wan and DR Nelson and MJ Bowick, PHYSICAL REVIEW B, 96, 014106 (2017). (DOI: 10.1103/PhysRevB.96.014106) (abstract)
The fractal correlation between relaxation dynamics and atomic-level structures observed in metallic glasses by computer simulation, MH Yang and JH Li and BX Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 16850-16856 (2017). (DOI: 10.1039/c7cp02205k) (abstract)
Molecular dynamics simulation of the local concentration and structure in multicomponent aerosol nanoparticles under atmospheric conditions, KS Karadima and VG Mavrantzas and SN Pandis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 16681-16692 (2017). (DOI: 10.1039/c7cp02036h) (abstract)
Effect of pH on chitosan hydrogel polymer network structure, HC Xu and S Matysiak, CHEMICAL COMMUNICATIONS, 53, 7373-7376 (2017). (DOI: 10.1039/c7cc01826f) (abstract)
The bouncing threshold in silica nanograin collisions, ML Nietiadi and P Umstatter and T Tjong and Y Rosandi and EN Millan and EM Bringa and HM Urbassek, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 16555-16562 (2017). (DOI: 10.1039/c7cp02106b) (abstract)
Three-dimensional atomic models from a single projection using Z-contrast imaging: verification by electron tomography and opportunities, A De Backer and L Jones and I Lobato and T Altantzis and B Goris and PD Nellist and S Bals and S Van Aert, NANOSCALE, 9, 8791-8798 (2017). (DOI: 10.1039/c7nr02656k) (abstract)
MgFeSiO4 as a potential cathode material for magnesium batteries: ion diffusion rates and voltage trends, J Heath and HR Chen and MS Islam, JOURNAL OF MATERIALS CHEMISTRY A, 5, 13161-13167 (2017). (DOI: 10.1039/c7ta03201c) (abstract)
Effects of specimen size and yttria concentration on mechanical properties of single crystalline yttria-stabilized tetragonal zirconia nanopillars, N Zhang and MA Zaeem, JOURNAL OF APPLIED PHYSICS, 122, 014302 (2017). (DOI: 10.1063/1.4991339) (abstract)
Assessment of elastic models in supercooled water: A molecular dynamics study with the TIP4P/2005f force field, E Guillaud and L Joly and D de Ligny and S Merabia, JOURNAL OF CHEMICAL PHYSICS, 147, 014504 (2017). (DOI: 10.1063/1.4991372) (abstract)
Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations, PM Piaggi and O Valsson and M Parrinello, PHYSICAL REVIEW LETTERS, 119, 015701 (2017). (DOI: 10.1103/PhysRevLett.119.015701) (abstract)
Effects of Temperature and Shear on the Adsorption of Surfactants on Carbon Nanotubes, MD Vo and DV Papavassiliou, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 14339-14348 (2017). (DOI: 10.1021/acs.jpcc.7b03904) (abstract)
Colloidal Spherocylinders at an Interface: Flipper Dynamics and Bilayer Formation, T Li and G Brandani and D Marenduzzo and PS Clegg, PHYSICAL REVIEW LETTERS, 119, 018001 (2017). (DOI: 10.1103/PhysRevLett.119.018001) (abstract)
Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field, KS Yun and SJ Pai and BC Yeo and KR Lee and SJ Kim and SS Han, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 2812-2818 (2017). (DOI: 10.1021/acs.jpclett.7b00898) (abstract)
In Situ Observation of Twin Boundary Sliding in Single Crystalline Cu Nanowires, YH Yue and Q Zhang and XJ Zhang and ZY Yang and PG Yin and L Guo, SMALL, 13, 1604296 (2017). (DOI: 10.1002/smll.201604296) (abstract)
Atomic scale investigation of nanocrack evolution in single-crystal and bicrystal metals under compression and shear deformation, QH Fang and J Li and H Luo and JK Du and B Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 710, 281-291 (2017). (DOI: 10.1016/j.jallcom.2017.03.230) (abstract)
Intrinsic Notch Effect Leads to Breakdown of Griffith Criterion in Graphene, F Liu and QH Tang and TC Wang, SMALL, 13, 1700028 (2017). (DOI: 10.1002/smll.201700028) (abstract)
Supercritical Gruneisen parameter and its universality at the Frenkel line, L Wang and MT Dove and K Trachenko and YD Fomin and VV Brazhkin, PHYSICAL REVIEW E, 96, 012107 (2017). (DOI: 10.1103/PhysRevE.96.012107) (abstract)
Theory of wavelet-based coarse-graining hierarchies for molecular dynamics, BC Rinderspacher and JP Bardhan and AE Ismail, PHYSICAL REVIEW E, 96, 013301 (2017). (DOI: 10.1103/PhysRevE.96.013301) (abstract)
Vapor-liquid coexisting morphology of all-atom water model through generalized isothermal isobaric ensemble molecular dynamics simulation, LK Yin and S Xu and S Jeong and Y Jho and JJ Wang and X Zhou, ACTA PHYSICA SINICA, 66, 136102 (2017). (DOI: 10.7498/aps.66.136102) (abstract)
Dynamics of Dissolutive Wetting: A Molecular Dynamics Study, QZ Yuan and JH Yang and Y Sui and YP Zhao, LANGMUIR, 33, 6464-6470 (2017). (DOI: 10.1021/acs.langmuir.7b01154) (abstract)
Atomicrex-a general purpose tool for the construction of atomic interaction models, A Stukowski and E Fransson and M Mock and P Erhart, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 055003 (2017). (DOI: 10.1088/1361-651X/aa6ecf) (abstract)
Estimates of point defect production in aquartz using molecular dynamics simulations, BJ Cowen and MS El-Genk, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 055001 (2017). (DOI: 10.1088/1361-651X/aa6f4f) (abstract)
Effect of chain structure on the glass transition temperature and viscoelastic property of cis-1,4-polybutadiene via molecular simulation, YY Gao and YP Wu and J Liu and LQ Zhang, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1005-1016 (2017). (DOI: 10.1002/polb.24342) (abstract)
Thermal transmittance in graphene based networks for polymer matrix composites, MB Bigdeli and M Fasano, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 117, 98-105 (2017). (DOI: 10.1016/j.ijthermalsci.2017.03.009) (abstract)
Super-elasticity and deformation mechanism of three-dimensional pillared graphene network structures, YC Wang and YB Zhu and FC Wang and XY Liu and HA Wu, CARBON, 118, 588-596 (2017). (DOI: 10.1016/j.carbon.2017.03.092) (abstract)
Twin graphene: A novel two-dimensional semiconducting carbon allotrope, JW Jiang and JT Leng and JX Li and ZR Guo and TC Chang and XM Guo and TY Zhang, CARBON, 118, 370-375 (2017). (DOI: 10.1016/j.carbon.2017.03.067) (abstract)
Comparison of the Green-Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity, B Dongre and T Wang and GKH Madsen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 054001 (2017). (DOI: 10.1088/1361-651X/aa6f57) (abstract)
LAMMPS integrated materials engine (LIME) for efficient automation of particle-based simulations: application to equation of state generation, BC Barnes and KW Leiter and R Becker and J Knap and JK Brennan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 055006 (2017). (DOI: 10.1088/1361-651X/aa6e36) (abstract)
Transport properties of SiO2/H2O solid-gas system for industrial flue gas: A molecular dynamics study, YS Yu and YB Tao and YL He, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 110, 723-729 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.03.067) (abstract)
Core structures and mobility of < c > dislocations in magnesium, HD Fan and J Tang and XF Tian and QY Wang and XB Tian and JA El-Awady, SCRIPTA MATERIALIA, 135, 37-40 (2017). (DOI: 10.1016/j.scriptamat.2017.03.012) (abstract)
Nanoscratching of iron: A novel approach to characterize dislocation microstructures, N Gunkelmann and IA Alhafez and D Steinberger and HM Urbassek and S Sandfeld, COMPUTATIONAL MATERIALS SCIENCE, 135, 181-188 (2017). (DOI: 10.1016/j.commatsci.2017.04.008) (abstract)
Shock induced deformation response of single crystal copper: Effect of crystallographic orientation, A Neogi and N Mitra, COMPUTATIONAL MATERIALS SCIENCE, 135, 141-151 (2017). (DOI: 10.1016/j.commatsci.2017.04.009) (abstract)
Statistical and image analysis for characterizing simulated atomic- scale damage in crystals, D Li and BJ Reich and DW Brenner, COMPUTATIONAL MATERIALS SCIENCE, 135, 119-126 (2017). (DOI: 10.1016/j.commatsci.2017.03.054) (abstract)
A multiscale model for amorphous materials, S Urata and SF Li, COMPUTATIONAL MATERIALS SCIENCE, 135, 64-77 (2017). (DOI: 10.1016/j.commatsci.2017.03.029) (abstract)
Vacancy dissociation in body-centered cubic screw dislocation cores, LM Hale and CA Becker, COMPUTATIONAL MATERIALS SCIENCE, 135, 1-8 (2017). (DOI: 10.1016/j.commatsci.2017.02.033) (abstract)
The effects of intertube bridging through graphene nanoribbons on the mechanical properties of pillared graphene, D Bilgili and L Kirkayak and M Kirca, COMPOSITES PART B-ENGINEERING, 120, 1-9 (2017). (DOI: 10.1016/j.compositesb.2017.03.064) (abstract)
Anharmonicity induced thermal modulation in stressed graphene, JJ Jiang and WC Fu and JG Chen and H Zhao, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 60, 070512 (2017). (DOI: 10.1007/s11433-017-9041-8) (abstract)
Effect of the presence of organic matter on bubble points of oils in shales, M Pathak and P Panja and R Levey and M Deo, AICHE JOURNAL, 63, 3083-3095 (2017). (DOI: 10.1002/aic.15635) (abstract)
Dislocation modelling in Mg2SiO4 forsterite: an atomic-scale study based on the THB1 potential, S Mahendran and P Carrez and S Groh and P Cordier, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 054002 (2017). (DOI: 10.1088/1361-651X/aa6efa) (abstract)
Adaptively restrained molecular dynamics in LAMMPS, KK Singh and S Redon, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 055013 (2017). (DOI: 10.1088/1361-651X/aa7345) (abstract)
Atomistic simulations of thermodynamic properties of Xe gas bubbles in U10Mo fuels, SY Hu and W Setyawan and VV Joshi and CA Lavender, JOURNAL OF NUCLEAR MATERIALS, 490, 49-58 (2017). (DOI: 10.1016/j.jnucmat.2017.04.016) (abstract)
Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites, XX Wu and LZ Tan and XZ Shen and T Hu and K Miyata and MT Trinh and RK Li and R Coffee and S Liu and DA Egger and I Makasyuk and Q Zheng and A Fry and JS Robinson and MD Smith and B Guzelturk and HI Karunadasa and XJ Wang and XY Zhu and L Kronik and AM Rappe and AM Lindenberg, SCIENCE ADVANCES, 3, e1602388 (2017). (DOI: 10.1126/sciadv.1602388) (abstract)
Understanding the molecular mechanism of pulse current charging for stable lithium-metal batteries, Q Li and S Tan and LL Li and YY Lu and Y He, SCIENCE ADVANCES, 3, e1701246 (2017). (DOI: 10.1126/sciadv.1701246) (abstract)
Stochastic homogenization of nano-thickness thin films including patterned holes using structural perturbation method, H Shin and S Chang and J Jeong and M Cho, PROBABILISTIC ENGINEERING MECHANICS, 49, 1-12 (2017). (DOI: 10.1016/j.probengmech.2017.08.001) (abstract)
Effect of lattice relaxation on thermal conductivity of fcc-based structures: an efficient procedure of molecular dynamics simulation, MY Ha and G Choi and DH Kim and HS Kim and SH Park and WB Lee, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 055011 (2017). (DOI: 10.1088/1361-651X/aa6a2d) (abstract)
The induced anisotropy in thermal conductivity of thorium dioxide and cerium dioxide, MJ Rahman and B Szpunar and JA Szpunar, MATERIALS RESEARCH EXPRESS, 4, 075512 (2017). (DOI: 10.1088/2053-1591/aa7c34) (abstract)
Atomistic origin of size effects in fatigue behavior of metallic glasses, ZD Sha and WH Wong and QX Pei and PS Branicio and ZS Liu and TJ Wang and TF Guo and HJ Gao, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 104, 84-95 (2017). (DOI: 10.1016/j.jmps.2017.04.005) (abstract)
Confinement effects on the thermal stability of poly(ethylene oxide)/graphene nanocomposites: A reactive molecular dynamics simulation study, F Rahmani and M Mahdavi and S Nouranian and A Al-Ostaz, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1026-1035 (2017). (DOI: 10.1002/polb.24355) (abstract)
The effect of size and composition on the strength and hardening of Cu- Ni/Nb nanoscale metallic composites, IN Mastorakos and RL Schoeppner and B Kowalczyk and DF Bahr, JOURNAL OF MATERIALS RESEARCH, 32, 2542-2550 (2017). (DOI: 10.1557/jmr.2017.213) (abstract)
Quantitative Characterization of the Binding and Unbinding of Millimolar Drug Fragments with Molecular Dynamics Simulations, AC Pan and HF Xu and T Palpant and DE Shaw, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 3372-3377 (2017). (DOI: 10.1021/acs.jctc.7b00172) (abstract)
Geometrical distortion leads to Griffith strength reduction in graphene membranes, ZG Song and Y Ni and ZP Xu, EXTREME MECHANICS LETTERS, 14, 31-37 (2017). (DOI: 10.1016/j.eml.2017.01.005) (abstract)
Multiscale modeling of regularly staggered carbon fibers embedded in nano-reinforced composites, SI Kundalwal and SA Meguid, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 64, 69-84 (2017). (DOI: 10.1016/j.euromechsol.2017.01.014) (abstract)
Molecular dynamics simulations of cascade damage near the Y2Ti2O7 nanocluster/ferrite interface in nanostructured ferritic alloys, YQ Sun and WS Lai, CHINESE PHYSICS B, 26, 076106 (2017). (DOI: 10.1088/1674-1056/26/7/076106) (abstract)
Molecular dynamics simulation of decomposition and thermal conductivity of methane hydrate in porous media, P Guo and YK Pan and LL Li and B Tang, CHINESE PHYSICS B, 26, 073101 (2017). (DOI: 10.1088/1674-1056/26/7/073101) (abstract)
High-temperature decomposition of the cellulose molecule: a stochastic molecular dynamics study, A Paajanen and J Vaari, CELLULOSE, 24, 2713-2725 (2017). (DOI: 10.1007/s10570-017-1325-7) (abstract)
Electrochemical surface modification of carbon fibres by grafting of amine, carboxylic and lipophilic amide groups, L Servinis and KM Beggs and C Scheffler and E Wolfel and JD Randall and TR Gengenbach and B Demir and TR Walsh and EH Doeven and PS Francis and LC Henderson, CARBON, 118, 393-403 (2017). (DOI: 10.1016/j.carbon.2017.03.064) (abstract)
Giant energy absorption capacity of graphene-based carbon honeycombs, LJ Yi and TC Chang and XQ Feng and YY Zhang and J Wang and B Huang, CARBON, 118, 348-357 (2017). (DOI: 10.1016/j.carbon.2017.03.070) (abstract)
Interfacial strengthening between graphene and polymer through Stone- Thrower-Wales defects: Ab initio and molecular dynamics simulations, J Moon and S Yang and M Cho, CARBON, 118, 66-77 (2017). (DOI: 10.1016/j.carbon.2017.03.021) (abstract)
Ultra high stiffness and thermal conductivity of graphene like C3N, B Mortazavi, CARBON, 118, 25-34 (2017). (DOI: 10.1016/j.carbon.2017.03.029) (abstract)
Linking particle properties to dense suspension extrusion flow characteristics using discrete element simulations, C Ness and JY Ooi and J Sun and M Marigo and P McGuire and H Xu and H Stitt, AICHE JOURNAL, 63, 3069-3082 (2017). (DOI: 10.1002/aic.15768) (abstract)
Computational Insights into Materials and Interfaces for Capacitive Energy Storage, C Zhan and C Lian and Y Zhang and MW Thompson and Y Xie and JZ Wu and PRC Kent and PT Cummings and DE Jiang and DJ Wesolowski, ADVANCED SCIENCE, 4, 1700059 (2017). (DOI: 10.1002/advs.201700059) (abstract)
Morphology-Controlled Tensile Mechanical Characteristics in Graphene Allotropes, C Sui and YS Zhao and ZS Zhang and JY He and ZL Zhang and XD He and C Wang and JY Wu, ACS OMEGA, 2, 3977-3988 (2017). (DOI: 10.1021/acsomega.7b00732) (abstract)
Fatigue Resistant Bioinspired Composite from Synergistic Two- Dimensional Nanocomponents, SJ Wan and Q Zhang and XH Zhou and DC Li and BH Ji and L Jiang and QF Cheng, ACS NANO, 11, 7074-7083 (2017). (DOI: 10.1021/acsnano.7b02706) (abstract)
A computational model for assessing high-velocity debris impact in space applications, M Bergh and V Garcia, SHOCK WAVES, 27, 675-684 (2017). (DOI: 10.1007/s00193-017-0709-9) (abstract)
Molecular dynamics investigation of thermo-physical properties and hydrogen-bonds of 1-ethyl-3-methylimidazolium dimethylphosphate-water system, TY Li and ZC Zhao and XD Zhang, JOURNAL OF MOLECULAR LIQUIDS, 237, 89-98 (2017). (DOI: 10.1016/j.molliq.2017.04.031) (abstract)
Accurate calculation of near-critical heat capacities C-P and C-V of argon using molecular dynamics, J Nichele and AB de Oliveira and LSD Alves and I Borges, JOURNAL OF MOLECULAR LIQUIDS, 237, 65-70 (2017). (DOI: 10.1016/j.molliq.2017.03.120) (abstract)
Substantially enhanced durability of polyhedral oligomeric silsequioxane-polyimide nanocomposites against atomic oxygen erosion, XB Li and A Al-Ostaz and M Jaradat and F Rahmani and S Nouranian and G Rushing and A Manasrah and H Alkhateb and M Finckenor and J Lichtenhan, EUROPEAN POLYMER JOURNAL, 92, 233-249 (2017). (DOI: 10.1016/j.eurpolymj.2017.05.004) (abstract)
Effects of water content on the dissolution behavior of wool keratin using 1-ethyl-3-methylimidazolium dimethylphosphate, ZL Zhang and XC Zhang and Y Nie and H Wang and SS Zheng and SJ Zhang, SCIENCE CHINA- CHEMISTRY, 60, 934-941 (2017). (DOI: 10.1007/s11426-016-9019-8) (abstract)
Prediction of self-assemblies of sodium dodecyl sulfate and fragrance additives using coarse-grained force fields, CW Yang and Z Shen and L Wu and HQ Tang and LF Zhao and FL Cao and H Sun, JOURNAL OF MOLECULAR MODELING, 23, 211 (2017). (DOI: 10.1007/s00894-017-3364-2) (abstract)
Role of solvation structure in the shuttling of the hydrated excess proton, R Biswas and GA Voth, JOURNAL OF CHEMICAL SCIENCES, 129, 1045-1051 (2017). (DOI: 10.1007/s12039-017-1283-5) (abstract)
A coarse-grained model based on core-oftened potentials for anomalous polymers, RJC Batista and EAS Torres and AB de Oliveira and MCB Barbosa, JOURNAL OF CHEMICAL SCIENCES, 129, 999-1003 (2017). (DOI: 10.1007/s12039-017-1311-5) (abstract)
Molecular Dynamics Investigation of Efficient SO2 Absorption by Anion- Functionalized Ionic Liquids, A Mondal and S Balasubramanian, JOURNAL OF CHEMICAL SCIENCES, 129, 859-872 (2017). (DOI: 10.1007/s12039-017-1236-z) (abstract)
Validity of the Rosenfeld relationship: A comparative study of the network forming NTW model and other simple liquids, A Banerjee and MK Nandi and SM Bhattacharyya, JOURNAL OF CHEMICAL SCIENCES, 129, 793-800 (2017). (DOI: 10.1007/s12039-017-1249-7) (abstract)
Low energy ion-solid interactions and chemistry effects in a series of pyrochlores, LY Dong and YH Li and R Devanathan and W Setyawan and F Gao, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 100, 3132-3144 (2017). (DOI: 10.1111/jace.14836) (abstract)
Experimental and simulation study of carbon dioxide, brine, and muscovite surface interactions, CM Tenney and T Dewers and K Chaudhary and EN Matteo and MB Cardenas and RT Cygan, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 155, 78-88 (2017). (DOI: 10.1016/j.petrol.2016.10.010) (abstract)
A Novel Multiblock Copolymer of CO2-Based PPC-mb-PBS: From Simulation to Experiment, JX Qin and WK Luo and M Li and P Chen and SJ Wang and S Ren and DM Han and M Xiao and YZ Meng, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 5, 5922-5930 (2017). (DOI: 10.1021/acssuschemeng.7b00634) (abstract)
Modeling defects and plasticity in MgSiO3 post-perovskite: Part 3-Screw and edge 001 dislocations, AM Goryaeva and P Carrez and P Cordier, PHYSICS AND CHEMISTRY OF MINERALS, 44, 521-533 (2017). (DOI: 10.1007/s00269-017-0879-0) (abstract)
Molecular Dynamics Study of Thermodynamic Properties of Nanoclusters for Additive Manufacturing, TQ Vo and BH Kim, INTERNATIONAL JOURNAL OF PRECISION ENGINEERING AND MANUFACTURING-GREEN TECHNOLOGY, 4, 301-306 (2017). (DOI: 10.1007/s40684-017-0036-8) (abstract)
Density functional theory calculations of helium clustering in mono-, di-, and hexa-vacancy in silicon, L Pizzagalli and ML David and J Deres, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 214, 1700263 (2017). (DOI: 10.1002/pssa.201700263) (abstract)
Channeling of low energy atomic particles in carbon nanotubes with heterojunctions, AV Stepanov and GM Filippov, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 402, 263-266 (2017). (DOI: 10.1016/j.nimb.2017.03.134) (abstract)
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A Coarse-Grained Force Field Parameterized for MgCl2 and CaCl2 Aqueous Solutions, Z Gong and H Sun, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57, 1599-1608 (2017). (DOI: 10.1021/acs.jcim.7b00206) (abstract)
Thermal processing and enthalpy storage of a binary amorphous solid: A molecular dynamics study, PM Derlet and R Maass, JOURNAL OF MATERIALS RESEARCH, 32, 2668-2679 (2017). (DOI: 10.1557/jmr.2017.251) (abstract)
Effects of the Methane Content on the Water-Oil Interface: Insights from the Molecular Level, J Zhang and ZH Dong and YN Zhang and MH Wang and YG Yan, ENERGY & FUELS, 31, 7026-7032 (2017). (DOI: 10.1021/acs.energyfuels.7b01001) (abstract)
Interactions of lattice distortion fields in nano polycrystalline materials revealed by molecular dynamics and X-ray powder diffraction, A Leonardi and DL Bish, ACTA MATERIALIA, 133, 380-392 (2017). (DOI: 10.1016/j.actamat.2017.04.072) (abstract)
Extracting knowledge from molecular mechanics simulations of grain boundaries using machine learning, JA Gomberg and AJ Medford and SR Kalidindi, ACTA MATERIALIA, 133, 100-108 (2017). (DOI: 10.1016/j.actamat.2017.05.009) (abstract)
Premelting generation of interstitial defects in polycrystalline indium, EV Goncharova and AS Makarov and RA Konchakov and NP Kobelev and VA Khonik, JETP LETTERS, 106, 35-39 (2017). (DOI: 10.1134/S0021364017130070) (abstract)
Micromechanical modeling approach to derive the yield surface for BCC and FCC steels using statistically informed microstructure models and nonlocal crystal plasticity, N Vajragupta and S Ahmed and M Boeff and A Ma and A Hartmaier, PHYSICAL MESOMECHANICS, 20, 343-352 (2017). (DOI: 10.1134/S1029959917030109) (abstract)
The adsorption and activation of formic acid on different anatase TiO2 surfaces, HQ Dong and ZZ Zhuang and YB Gu and JR Gao, JOURNAL OF ENERGY CHEMISTRY, 26, 738-742 (2017). (DOI: 10.1016/j.jechem.2017.03.009) (abstract)
Super stretchable hexagonal boron nitride Kirigami, TW Han and F Scarpa and NL Allan, THIN SOLID FILMS, 632, 35-43 (2017). (DOI: 10.1016/j.tsf.2017.03.059) (abstract)
Polar rotor scattering as atomic-level origin of low mobility and thermal conductivity of perovskite CH3NH3PbI3, B Li and Y Kawakita and YC Liu and MC Wang and M Matsuura and K Shibata and S Ohira-Kawamura and T Yamada and SC Lin and KJ Nakajima and SZ Liu, NATURE COMMUNICATIONS, 8, 16086 (2017). (DOI: 10.1038/ncomms16086) (abstract)
Generalized stacking fault energy and dislocation properties in NiTi shape memory alloys, F Yazdandoost and R Mirzaeifar, JOURNAL OF ALLOYS AND COMPOUNDS, 709, 72-81 (2017). (DOI: 10.1016/j.jallcom.2017.03.090) (abstract)
Thermal Conductivity and Tensile Response of Phosphorene Nanosheets with Vacancy Defects, B Liu and LC Bai and EA Korznikova and SV Dmitriev and AWK Law and K Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 13876-13887 (2017). (DOI: 10.1021/acs.jpcc.7b02933) (abstract)
Insights on Capillary Adsorption of Aqueous Sodium Chloride Solution in the Nanometer Calcium Silicate Channel: A Molecular Dynamics Study, DS Hou and DK Li and J Yu and P Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 13786-13797 (2017). (DOI: 10.1021/acs.jpcc.7b04367) (abstract)
Modeling the Effect of Polymer Chain Stiffness on the Behavior of Polymer Nanocomposites, JJ Burgos-Marmol and O Alvarez-Machancoses and A Patti, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 6245-6256 (2017). (DOI: 10.1021/acs.jpcb.7b02502) (abstract)
Molecular Dynamic Simulations of Ionic Liquid's Structural Variations from Three to One Layers inside a Series of Slit and Cylindrical Nanopores, K Ma and XW Wang and J Forsman and CE Woodward, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 13539-13548 (2017). (DOI: 10.1021/acs.jpcc.7b03319) (abstract)
Adverse Effects of Polymer Coating on Heat Transport at the Solid- Liquid Interface, SH Ju and B Palpant and Y Chalopin, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 13474-13480 (2017). (DOI: 10.1021/acs.jpcc.7b02123) (abstract)
The role of liquid-liquid transition in glass formation of CuZr alloys, X Zhao and CZ Wang and HJ Zheng and ZA Tian and LN Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 15962-15972 (2017). (DOI: 10.1039/c7cp02111a) (abstract)
Designing polymer nanocomposites with a semi-interpenetrating or interpenetrating network structure: toward enhanced mechanical properties, WH Wang and GY Hou and ZJ Zheng and L Wang and J Liu and YP Wu and LQ Zhang and AV Lyulin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 15808-15820 (2017). (DOI: 10.1039/c7cp01453h) (abstract)
Stiffness-guided motion of a droplet on a solid substrate, PE Theodorakis and SA Egorov and A Milchev, JOURNAL OF CHEMICAL PHYSICS, 146, 244705 (2017). (DOI: 10.1063/1.4990436) (abstract)
Nonequilibrium molecular dynamics simulations of nanoconfined fluids at solid-liquid interfaces, M Morciano and M Fasano and A Nold and C Braga and P Yatsyshin and DN Sibley and BD Goddard and E Chiavazzo and P Asinari and S Kalliadasis, JOURNAL OF CHEMICAL PHYSICS, 146, 244507 (2017). (DOI: 10.1063/1.4986904) (abstract)
Investigation of interfacial thermal transport across graphene and an organic semiconductor using molecular dynamics simulations, XY Wang and JC Zhang and Y Chen and PKL Chan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 15933-15941 (2017). (DOI: 10.1039/c7cp01958k) (abstract)
Transitions between multiple dynamical states in a confined dense active-particle system, PS Mahapatra and A Kulkarni and S Mathew and MV Panchagnula and S Vedantam, PHYSICAL REVIEW E, 95, 062610 (2017). (DOI: 10.1103/PhysRevE.95.062610) (abstract)
Luminescent tunable polydots: Charge effects in confined geometry, S Wijesinghe and S Maskey and D Perahia and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 146, 244907 (2017). (DOI: 10.1063/1.4990506) (abstract)
Effect of Polymer Architecture on the Structure and Interactions of Polymer Grafted Particles: Theory and Simulations, KJ Modica and TB Martin and A Jayaraman, MACROMOLECULES, 50, 4854-4866 (2017). (DOI: 10.1021/acs.macromol.7b00524) (abstract)
"Plunger" Method for Simulating Crystal-Melt Interfacial Free Energies, Q Chen and D Kozuch and ST Milner, MACROMOLECULES, 50, 4797-4806 (2017). (DOI: 10.1021/acs.macromol.7b00421) (abstract)
Inhibitory Effect of Adsorbed Water on the Transport of Methane in Carbon Nanotubes, L Liu and CX Hu and D Nicholson and SK Bhatia, LANGMUIR, 33, 6280-6291 (2017). (DOI: 10.1021/acs.langmuir.7b01070) (abstract)
Microstructure evolution and self-propagating reactions in Ni-Al nanofoils: An atomic-scale description, V Turlo and O Politano and F Baras, JOURNAL OF ALLOYS AND COMPOUNDS, 708, 989-998 (2017). (DOI: 10.1016/j.jallcom.2017.03.051) (abstract)
Characterization of interfacial delamination in multi-layered integrated circuit packaging, P Lin and F Shen and A Yeo and B Liu and M Xue and H Xu and K Zhou, SURFACE & COATINGS TECHNOLOGY, 320, 349-356 (2017). (DOI: 10.1016/j.surfcoat.2016.12.050) (abstract)
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Solid-liquid interfacial free energy and its anisotropy in the Cu-Ni binary system investigated by molecular dynamics simulations, C Qi and B Xu and LT Kong and JF Li, JOURNAL OF ALLOYS AND COMPOUNDS, 708, 1073-1080 (2017). (DOI: 10.1016/j.jallcom.2017.03.077) (abstract)
Evolution mechanism of interface cohesion for the coating inducing by laser cladding YSZ@Ni core-shell nanoparticles: Experimental and theoretical research, HZ Zheng and Y Tan and Z Chen and GF Li and XY Shu and HB Guo, JOURNAL OF ALLOYS AND COMPOUNDS, 708, 844-852 (2017). (DOI: 10.1016/j.jallcom.2017.03.083) (abstract)
Hole trapping in amorphous HfO2 and Al2O3 as a source of positive charging, J Strand and OA Dicks and M Kaviani and AL Shluger, MICROELECTRONIC ENGINEERING, 178, 235-239 (2017). (DOI: 10.1016/j.mee.2017.05.012) (abstract)
Phonon thermal transport in silicene-germanene superlattice: a molecular dynamics study, XY Wang and Y Hong and PKL Chan and J Zhang, NANOTECHNOLOGY, 28, 255403 (2017). (DOI: 10.1088/1361-6528/aa71fa) (abstract)
Effects of chemical alternation on damage accumulation in concentrated solid-solution alloys, MW Ullah and HZ Xue and G Velisa and K Jin and HB Bei and WJ Weber and YW Zhang, SCIENTIFIC REPORTS, 7, 4146 (2017). (DOI: 10.1038/s41598-017-04541-8) (abstract)
Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion, WW Zhang and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 6021-6032 (2017). (DOI: 10.1021/acs.jpcb.7b02548) (abstract)
Reactive Molecular Dynamics Simulations to Understand Mechanical Response of Thaumasite under Temperature and Strain Rate Effects, S Hajilar and B Shafei and T Cheng and A Jaramillo-Botero, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 4688-4697 (2017). (DOI: 10.1021/acs.jpca.7b02824) (abstract)
Metastable Vapor in a Janus Nanoconfinement, BS Jabes and J Driskill and D Vanzo and D Bratko and A Luzar, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 13144-13150 (2017). (DOI: 10.1021/acs.jpcc.7b02147) (abstract)
Diffusion and aggregation of oxygen vacancies in amorphous silica, MS Munde and DZ Gao and AL Shluger, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 245701 (2017). (DOI: 10.1088/1361-648X/aa6f9a) (abstract)
Impact of atomic-scale surface morphology on the size-dependent yield stress of gold nanoparticles, L Yang and JJ Bian and GF Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 245302 (2017). (DOI: 10.1088/1361-6463/aa7096) (abstract)
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Water flow in carbon nanotubes: The effect of tube flexibility and thermostat, A Sam and SK Kannam and R Hartkamp and SP Sathian, JOURNAL OF CHEMICAL PHYSICS, 146, 234701 (2017). (DOI: 10.1063/1.4985252) (abstract)
Mechanical properties of iron filled carbon nanotubes: Numerical simulations, V Munizaga and R Ramirez and M Kiwi and G Garcia, JOURNAL OF APPLIED PHYSICS, 121, 234303 (2017). (DOI: 10.1063/1.4986484) (abstract)
The coalescence of heterogeneous liquid metal on nano substrate, L Wang and YF Li and XY Zhou and T Li and H Li, CHEMICAL PHYSICS, 490, 62-66 (2017). (DOI: 10.1016/j.chemphys.2017.04.009) (abstract)
Properties of magmatic liquids by molecular dynamics simulation: The example of a MORB melt, T Dufils and N Folliet and B Mantisi and N Sator and B Guillot, CHEMICAL GEOLOGY, 461, 34-46 (2017). (DOI: 10.1016/j.chemgeo.2016.06.030) (abstract)
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The competition of densification and structure ordering during crystallization of HCP-Mg in the framework of layering, J Luo and YW Jiang and RG Yu and YQ Wu, CHEMICAL PHYSICS LETTERS, 678, 203-211 (2017). (DOI: 10.1016/j.cplett.2017.04.043) (abstract)
Novel surface diffusion characteristics for a robust pentacene derivative on Au(111) surfaces, RA Miller and A Larson and K Pohl, CHEMICAL PHYSICS LETTERS, 678, 28-34 (2017). (DOI: 10.1016/j.cplett.2017.04.018) (abstract)
Fracture toughness enhancement of thermoplastic/epoxy blends by the plastic yield of toughening agents: A multiscale analysis, H Shin and B Kim and JG Han and MY Lee and JK Park and M Cho, COMPOSITES SCIENCE AND TECHNOLOGY, 145, 173-180 (2017). (DOI: 10.1016/j.compscitech.2017.03.028) (abstract)
Dependence of the shape of graphene nanobubbles on trapped substance, H Ghorbanfekr-Kalashami and KS Vasu and RR Nair and FM Peeters and M Neek-Amal, NATURE COMMUNICATIONS, 8, 15844 (2017). (DOI: 10.1038/ncomms15844) (abstract)
Effects of bulk and interfacial anharmonicity on thermal conductance at solid/solid interfaces, NQ Le and CA Polanco and R Rastgarkafshgarkolaei and JJ Zhang and AW Ghosh and PM Norris, PHYSICAL REVIEW B, 95, 245417 (2017). (DOI: 10.1103/PhysRevB.95.245417) (abstract)
Systematic derivation of implicit solvent models for the study of polymer collapse, B Song and N Charest and HA Morriss-Andrews and V Molinero and JE Shea, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 1353-1361 (2017). (DOI: 10.1002/jcc.24754) (abstract)
Modeling the polymorphic transformations in amorphous solid ice, RV Belosludov and KV Gets and OS Subbotin and RK Zhdanov and YY Bozhko and VR Belosludov and J Kudoh, JOURNAL OF ALLOYS AND COMPOUNDS, 707, 108-113 (2017). (DOI: 10.1016/j.jallcom.2016.12.197) (abstract)
Plastic deformation induced anisotropy in metallic glasses: A molecular dynamics study, JE Velasco and A Concustell and E Pineda and D Crespo, JOURNAL OF ALLOYS AND COMPOUNDS, 707, 102-107 (2017). (DOI: 10.1016/j.jallcom.2016.12.233) (abstract)
Cohesive law describing crack growth at iron/precipitate interfaces, A Elzas and B Thijsse, COMPUTATIONAL MATERIALS SCIENCE, 134, 214-224 (2017). (DOI: 10.1016/j.commatsci.2017.01.042) (abstract)
Modeling pseudo-elasticity in NiTi: Why the MEAM potential outperforms the EAM-FS potential, P Srinivasan and L Nicola and A Simone, COMPUTATIONAL MATERIALS SCIENCE, 134, 145-152 (2017). (DOI: 10.1016/j.commatsci.2017.03.026) (abstract)
Mechanical, elastic and thermodynamic properties of crystalline lithium silicides, S Schwalbe and T Gruber and K Trepte and F Taubert and F Mertens and J Kortus, COMPUTATIONAL MATERIALS SCIENCE, 134, 48-57 (2017). (DOI: 10.1016/j.commatsci.2017.03.028) (abstract)
Force field for realistic molecular dynamics simulations of TiO2 growth, J Houska, COMPUTATIONAL MATERIALS SCIENCE, 134, 1-7 (2017). (DOI: 10.1016/j.commatsci.2017.03.024) (abstract)
Unravelling the surface composition of symmetric linear-cyclic polymer blends, M Megnidio-Tchoukouegno and FM Gaitho and GT Mola and M Tsige and G Pellicane, FLUID PHASE EQUILIBRIA, 441, 33-42 (2017). (DOI: 10.1016/j.fluid.2017.02.004) (abstract)
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Tuning Adsorption Duration To Control the Diffusion of a Nanoparticle in Adsorbing Polymers, XZ Cao and H Merlitz and CX Wu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 2629-2633 (2017). (DOI: 10.1021/acs.jpclett.7b01049) (abstract)
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Ab initio modelling of solute segregation energies to a general grain boundary, L Huber and B Grabowski and M Militzer and J Neugebauer and J Rottler, ACTA MATERIALIA, 132, 138-148 (2017). (DOI: 10.1016/j.actamat.2017.04.024) (abstract)
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Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations, V Ponce and DE Galvez-Aranda and JM Seminario, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 12959-12971 (2017). (DOI: 10.1021/acs.jpcc.7b04190) (abstract)
Advancements in the Synthesis of Building Block Materials: Experimental Evidence and Modeled Interpretations of the Effect of Na and K on Imogolite Synthesis, N Arancibia-Miranda and M Escudey and R Ramirez and RI Gonzalez and ACT van Duin and M Kiwi, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 12658-12668 (2017). (DOI: 10.1021/acs.jpcc.6b12155) (abstract)
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Enhanced Sampling of Phase Transitions in Coarse-Grained Lipid Bilayers, D Stelter and T Keyes, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 5770-5780 (2017). (DOI: 10.1021/acs.jpcb.6b11711) (abstract)
Graphene and its elemental analogue: A molecular dynamics view of fracture phenomenon, T Rakib and S Mojumder and S Das and S Saha and M Motalab, PHYSICA B-CONDENSED MATTER, 515, 67-74 (2017). (DOI: 10.1016/j.physb.2017.04.009) (abstract)
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Drop spreading on a superhydrophobic surface: pinned contact line and bending liquid surface, YB Wang and JE Andrews and LB Hu and S Das, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 14442-14452 (2017). (DOI: 10.1039/c7cp01777d) (abstract)
Aggregation of cyclic polypeptoids bearing zwitterionic end-groups with attractive dipole-dipole and solvophobic interactions: a study by small- angle neutron scattering and molecular dynamics simulation, P Du and A Li and X Li and YH Zhang and C Do and LL He and SW Rick and VT John and R Kumar and DH Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 14388-14400 (2017). (DOI: 10.1039/c7cp01602f) (abstract)
Ionic hydration-induced evolution of decane-water interfacial tension, BY Wen and CZ Sun and BF Bai and EY Gatapova and OA Kabov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 14606-14614 (2017). (DOI: 10.1039/c7cp01826f) (abstract)
Size effect on dynamics and glass transition in metallic liquids and glasses, YZ Li and YT Sun and Z Lu and MZ Li and HY Bai and WH Wang, JOURNAL OF CHEMICAL PHYSICS, 146, 224502 (2017). (DOI: 10.1063/1.4984977) (abstract)
Molecular Simulation Study of the Performance of Supported Ionic Liquid Phase Materials for the Separation of Carbon Dioxide from Methane and Hydrogen, S Budhathoki and JK Shah and EJ Maginn, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 56, 6775-6784 (2017). (DOI: 10.1021/acs.iecr.7b00763) (abstract)
Compression of polymer brushes in the weak interpenetration regime: scaling theory and molecular dynamics simulations, PR Desai and S Sinha and S Das, SOFT MATTER, 13, 4159-4166 (2017). (DOI: 10.1039/c7sm00466d) (abstract)
Experimental study of thermal rectification in suspended monolayer graphene, HD Wang and SQ Hu and K Takahashi and X Zhang and H Takamatsu and J Chen, NATURE COMMUNICATIONS, 8, 15843 (2017). (DOI: 10.1038/ncomms15843) (abstract)
Intramicrogel Complexation of Oppositely Charged Compartments As a Route to Quasi-Hollow Structures, AA Rudov and APH Gelissen and G Lotze and A Schmid and T Eckert and A Pich and W Richtering and II Potemkin, MACROMOLECULES, 50, 4435-4445 (2017). (DOI: 10.1021/acs.macromol.7b00553) (abstract)
Multiscale Simulations of Lamellar PS PEO Block Copolymers Doped with LiPF6 Ions, V Sethuraman and S Mogurampelly and V Ganesan, MACROMOLECULES, 50, 4542-4554 (2017). (DOI: 10.1021/acs.macromol.7b00125) (abstract)
Slip-Spring Model for the Linear and Nonlinear Viscoelastic Properties of Molten Polyethylene Derived from Atomistic Simulations, AP Sgouros and G Megariotis and DN Theodorou, MACROMOLECULES, 50, 4524-4541 (2017). (DOI: 10.1021/acs.macromol.7b00694) (abstract)
Mesoscale Simulations of Anion Exchange Membranes Based on Quaternary Ammonium Tethered Triblock Copolymers, F Sepehr and HJ Liu and XB Luo and CS Bae and ME Tuckerman and MA Hicknee and SJ Paddison, MACROMOLECULES, 50, 4397-4405 (2017). (DOI: 10.1021/acs.macromol.7b00082) (abstract)
Effects of Membrane Defects and Polymer Hydrophobicity on Networking Kinetics of Vesicles, Y Xia and HS Jang and ZQ Shen and GD Bothun and Y Li and MP Nieh, LANGMUIR, 33, 5745-5751 (2017). (DOI: 10.1021/acs.langmuir.7b00373) (abstract)
Two-Dimensional Electric Double Layer Structure with Heterogeneous Surface Charge, C McCallum and S Pennathur and D Gillespie, LANGMUIR, 33, 5642-5651 (2017). (DOI: 10.1021/acs.langmuir.7b00731) (abstract)
Optimized interatomic potential for silicon and its application to thermal stability of silicene, GPP Pun and Y Mishin, PHYSICAL REVIEW B, 95, 224103 (2017). (DOI: 10.1103/PhysRevB.95.224103) (abstract)
Tailoring Auxetic and Contractile Graphene to Achieve Interface Structures with Fully Mechanically Controllable Thermal Transports, Y Gao and WZ Yang and BX Xu, ADVANCED MATERIALS INTERFACES, 4, 1700278 (2017). (DOI: 10.1002/admi.201700278) (abstract)
Nature of the Enhanced Self-Heating Ability of Imperfect Energetic Crystals Relative to Perfect Ones, C Deng and XG Xue and Y Chi and HZ Li and XP Long and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 12101-12109 (2017). (DOI: 10.1021/acs.jpcc.7b04518) (abstract)
Mechanics of Nanostructured Porous Silica Aerogel Resulting from Molecular Dynamics Simulations, SP Patil and A Rege and Sagardas and M Itskov and B Markert, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 5660-5668 (2017). (DOI: 10.1021/acs.jpcb.7b03184) (abstract)
Molecular Insights on the CH4/CO2 Separation in Nanoporous Graphene and Graphene Oxide Separation Platforms: Adsorbents versus Membranes, A Khakpay and F Rahmani and S Nouranian and P Scovazzo, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 12308-12320 (2017). (DOI: 10.1021/acs.jpcc.7b03728) (abstract)
Hydration Structure of the Barite (001)-Water Interface: Comparison of X-ray Reflectivity with Molecular Dynamics Simulations, JN Bracco and SS Lee and JE Stubbs and PJ Eng and F Heberling and P Fenter and AG Stack, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 12236-12248 (2017). (DOI: 10.1021/acs.jpcc.7b02943) (abstract)
Structure and dynamics of water confined in a graphene nanochannel under gigapascal high pressure: dependence of friction on pressure and confinement, L Yang and YJ Guo and DF Diao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 14048-14054 (2017). (DOI: 10.1039/c7cp01962a) (abstract)
Computational methodology for solubility prediction: Application to the sparingly soluble solutes, LN Li and T Totton and D Frenkel, JOURNAL OF CHEMICAL PHYSICS, 146, 214110 (2017). (DOI: 10.1063/1.4983754) (abstract)
Anisotropic ion diffusion in alpha-Cr2O3: an atomistic simulation study, PH Cao and D Wells and MP Short, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 13658-13663 (2017). (DOI: 10.1039/c7cp00838d) (abstract)
Nanoporous poly(3-hexylthiophene) thin film structures from self- organization of a tunable molecular bottlebrush scaffold, SK Ahn and JMY Carrillo and JK Keum and JH Chen and D Uhrig and BS Lokitz and BG Sumpter and M Kilbey, NANOSCALE, 9, 7071-7080 (2017). (DOI: 10.1039/c7nr00015d) (abstract)
Magnetic field controlled graphene oxide-based origami with enhanced surface area and mechanical properties, OK Park and CS Tiwary and Y Yang and S Bhowmick and S Vinod and QB Zhang and VL Colvin and SAS Asif and R Vajtai and ES Penev and BI Yakobson and PM Ajayan, NANOSCALE, 9, 6991-6997 (2017). (DOI: 10.1039/c7nr01054k) (abstract)
Mechanism of the fcc-to-hcp phase transformation in solid Ar, BX Li and GR Qian and AR Oganov and SE Boulfelfel and R Faller, JOURNAL OF CHEMICAL PHYSICS, 146, 214502 (2017). (DOI: 10.1063/1.4983167) (abstract)
Effect of grain boundaries on mechanical transverse wave propagations in graphene, J Xia and YB Zhu and FC Wang and HA Wu, JOURNAL OF APPLIED PHYSICS, 121, 215105 (2017). (DOI: 10.1063/1.4984763) (abstract)
Enhanced in-plane mechanical properties of nanoporous graphene-carbon nanotube network, HS Qin and Y Sun and JZ Liu and YL Liu, JOURNAL OF APPLIED PHYSICS, 121, 215104 (2017). (DOI: 10.1063/1.4984762) (abstract)
Chemical sputtering of boronized and oxidized carbon surfaces irradiated by low-energy deuterium atoms, FJ Dominguez-Gutierrez and PS Krstic, JOURNAL OF APPLIED PHYSICS, 121, 215302 (2017). (DOI: 10.1063/1.4984756) (abstract)
Molecular dynamics study of thermal transport in a nitrogenated holey graphene bilayer, XY Wang and Y Hong and DW Ma and JC Zhang, JOURNAL OF MATERIALS CHEMISTRY C, 5, 5119-5127 (2017). (DOI: 10.1039/c7tc01536d) (abstract)
Prediction of the Wetting Behavior of Active and Hole-Transport Layers for Printed Flexible Electronic Devices Using Molecular Dynamics Simulations, R Bhowmik and RJ Berry and MF Durstock and BJ Leever, ACS APPLIED MATERIALS & INTERFACES, 9, 19269-19277 (2017). (DOI: 10.1021/acsami.6b14786) (abstract)
Charge optimized many body (COMB) potentials for Pt and Au, AC Antony and SA Akhade and Z Lu and T Liang and MJ Janik and SR Phillpot and SB Sinnott, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 225901 (2017). (DOI: 10.1088/1361-648X/aa6d43) (abstract)
Anisotropic, Transparent Films with Aligned Cellulose Nanofibers, MW Zhu and YL Wang and SZ Zhu and LS Xu and C Jia and JQ Dai and JW Song and YG Yao and YB Wang and YF Li and D Henderson and W Luo and H Li and ML Minus and T Li and LB Hu, ADVANCED MATERIALS, 29, 1606284 (2017). (DOI: 10.1002/adma.201606284) (abstract)
Ultrafast Switching in Avalanche-Driven Ferroelectrics by Supersonic Kink Movements, EKH Salje and XF Wang and XD Ding and JF Scott, ADVANCED FUNCTIONAL MATERIALS, 27, 1700367 (2017). (DOI: 10.1002/adfm.201700367) (abstract)
Understanding the essential proton-pumping kinetic gates and decoupling mutations in cytochrome c oxidase, RB Liang and JMJ Swanson and M Wikstrom and GA Voth, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, 5924-5929 (2017). (DOI: 10.1073/pnas.1703654114) (abstract)
Linking Silica Support Morphology to the Dynamics of Aminopolymers in Composites, JMY Carrillo and ME Potter and MA Sakwa-Novak and SH Pang and CW Jones and BG Sumpter, LANGMUIR, 33, 5412-5422 (2017). (DOI: 10.1021/acs.langmuir.7b00283) (abstract)
CHARMM-GUI 10 years for biomolecular modeling and simulation, S Jo and X Cheng and J Lee and S Kim and SJ Park and DS Patel and AH Beaven and KI Lee and H Rui and S Park and HS Lee and B Roux and AD MacKerell and JB Klauda and YF Qi and W Im, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 1114-1124 (2017). (DOI: 10.1002/jcc.24660) (abstract)
Binding affinity between small molecules in solvent and polymer film using molecular dynamics simulations, EQ Lin and XR You and RM Kriegel and RD Moffitt and RC Batra, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 522, 152-160 (2017). (DOI: 10.1016/j.colsurfa.2017.02.075) (abstract)
Hexagonal boron nitride: a promising substrate for graphene with high heat dissipation, ZW Zhang and SQ Hu and J Chen and BW Li, NANOTECHNOLOGY, 28, 225704 (2017). (DOI: 10.1088/1361-6528/aa6e49) (abstract)
Chain exchange kinetics between linear ABA-type triblock copolymer micelles, A Prhashanna and SB Chen, POLYMER, 118, 22-29 (2017). (DOI: 10.1016/j.polymer.2017.04.049) (abstract)
The normal-auxeticity mechanical phase transition in graphene, BH Deng and J Hou and HX Zhu and S Liu and E Liu and YF Shi and Q Peng, 2D MATERIALS, 4, 021020 (2017). (DOI: 10.1088/2053-1583/aa61e5) (abstract)
Atomistic modeling of dislocation interactions with twin boundaries in Ti, MS Hooshmand and MJ Mills and M Ghazisaeidi, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25 (2017). (DOI: 10.1088/1361-651X/aa6323) (abstract)
Length scale effects and multiscale modeling of thermally induced phase transformation kinetics in NiTi SMA, GN Frantziskonis and S Gur, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 045002 (2017). (DOI: 10.1088/1361-651X/aa6662) (abstract)
Molecular dynamics investigation of oxide ion transport in Sr-doped LaMnO3, O Tripathy and PP Kumar, JOURNAL OF MATERIALS SCIENCE, 52, 6542-6553 (2017). (DOI: 10.1007/s10853-017-0889-9) (abstract)
Micromechanism of oxygen transport during initial stage oxidation in Si(100) surface: A ReaxFF molecular dynamics simulation study, Y Sun and YL Liu and XF Chen and Z Zhai and F Xu and YJ Liu, APPLIED SURFACE SCIENCE, 406, 178-185 (2017). (DOI: 10.1016/j.apsusc.2017.01.302) (abstract)
Nonlocal strain gradient theory calibration using molecular dynamics simulation based on small scale vibration of nanotubes, F Mehralian and YT Beni and MK Zeverdejani, PHYSICA B-CONDENSED MATTER, 514, 61-69 (2017). (DOI: 10.1016/j.physb.2017.03.030) (abstract)
Dimeric anthracene-based mechanophore for damage precursor detection in epoxy-based thermoset polymer matrix: Characterization and atomistic modeling, B Koo and E Nofen and A Chattopadhyay and L Dai, COMPUTATIONAL MATERIALS SCIENCE, 133, 167-174 (2017). (DOI: 10.1016/j.commatsci.2017.03.002) (abstract)
Evolution of internal strain in austenite phase during thermally induced martensitic phase transformation in NiTi shape memory alloys, S Gur and VR Manga and S Bringuier and K Muralidharan and GN Frantziskonis, COMPUTATIONAL MATERIALS SCIENCE, 133, 52-59 (2017). (DOI: 10.1016/j.commatsci.2017.03.012) (abstract)
Atomistic modeling study of a strain-free stress driven grain boundary migration mechanism, L Wan and A Ishii and JP Du and WZ Han and QS Mei and S Ogata, SCRIPTA MATERIALIA, 134, 52-56 (2017). (DOI: 10.1016/j.scriptamat.2017.02.041) (abstract)
A coarse-grained model for the mechanical behavior of graphene oxide, ZX Meng and RA Soler-Crespo and WJ Xia and W Gao and L Ruiz and HD Espinosa and S Keten, CARBON, 117, 476-487 (2017). (DOI: 10.1016/j.carbon.2017.02.061) (abstract)
Interfacial thermal conductance in graphene/black phosphorus heterogeneous structures, Y Chen and YY Zhang and K Cai and JW Jiang and JC Zheng and JH Zhao and N Wei, CARBON, 117, 399-410 (2017). (DOI: 10.1016/j.carbon.2017.03.011) (abstract)
Grain size-dependent thermal conductivity of polycrystalline twisted bilayer graphene, TB Limbu and KR Hahn and F Mendoza and S Sahoo and JJ Razink and RS Katiyar and BR Weiner and G Morell, CARBON, 117, 367-375 (2017). (DOI: 10.1016/j.carbon.2017.02.066) (abstract)
Hydrogen-plasma patterning of multilayer graphene: Mechanisms and modeling, A Harpale and HB Chew, CARBON, 117, 82-91 (2017). (DOI: 10.1016/j.carbon.2017.02.062) (abstract)
A mechanism for the sphere/tube shape transition of nanoparticles with an imogolite local structure (imogolite and allophane), A Thill and P Picot and L Belloni, APPLIED CLAY SCIENCE, 141, 308-315 (2017). (DOI: 10.1016/j.clay.2017.03.011) (abstract)
Simulation Study of Heterogeneous Nucleation at Grain Boundaries During the Austenite-Ferrite Phase Transformation: Comparing the Classical Model with the Multi-Phase Field Nudged Elastic Band Method, HJ Song and RP Shi and YZ Wang and JJ Hoyt, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 48A, 2730-2738 (2017). (DOI: 10.1007/s11661-016-3711-4) (abstract)
Correspondence between the rigid amorphous fraction and nanoconfinement effects on glass formation, J Lee and JH Mangalara and DS Simmons, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 907-918 (2017). (DOI: 10.1002/polb.24324) (abstract)
Enhancement of boiling heat transfer of thin water film on an electrified solid surface, BB Wang and XD Wang and TH Wang and G Lu and WM Yan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 109, 410-416 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.02.029) (abstract)
Molecular Dynamics Simulations of Adsorption of Polymer Chains on the Surface of BmNn Graphyne-Like Monolayers, S Rouhi and A Atfi, BRAZILIAN JOURNAL OF PHYSICS, 47, 239-267 (2017). (DOI: 10.1007/s13538-017-0491-2) (abstract)
Molecular mechanism for liquid-liquid extraction: Two-film theory revisited, YX Hu and ZP Liu and XG Yuan and XR Zhang, AICHE JOURNAL, 63, 2464-2470 (2017). (DOI: 10.1002/aic.15636) (abstract)
Molecular investigation of water adsorption on graphene and graphyne surfaces, S Bagheri and A Shameli and G Fakhrpour, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 90, 123-130 (2017). (DOI: 10.1016/j.physe.2017.03.016) (abstract)
Lattice thermal conductivity of delta-graphyne - A molecular dynamics study, JD Zhang and Y Cui and SW Wang, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 90, 116-122 (2017). (DOI: 10.1016/j.physe.2017.03.018) (abstract)
Molecular dynamics simulations and photoluminescence annealed ZnO surfaces, TK Min and TL Yoon and CA Ling and S Mahmud and TL Lim and KG Saw, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 90, 28-36 (2017). (DOI: 10.1016/j.physe.2017.03.005) (abstract)
Empirical assessment of the critical time increment in explicit particulate discrete element method simulations, M Otsubo and C O'Sullivan and T Shire, COMPUTERS AND GEOTECHNICS, 86, 67-79 (2017). (DOI: 10.1016/j.compgeo.2016.12.022) (abstract)
Understanding the graphene-based electric double layer from dielectric perspective: A density functional study, K Ma and XW Wang and YF Cui and FH Lin and C Deng and HS Shi, CHEMICAL PHYSICS LETTERS, 677, 137-142 (2017). (DOI: 10.1016/j.cplett.2017.04.006) (abstract)
A resolved two-way coupled CFD/6-DOF approach for predicting embolus transport and the embolus-trapping efficiency of IVC filters, KI Aycock and RL Campbell and KB Manning and BA Craven, BIOMECHANICS AND MODELING IN MECHANOBIOLOGY, 16, 851-869 (2017). (DOI: 10.1007/s10237-016-0857-3) (abstract)
Experimental Investigation of Hydrocarbon Contamination at the Head- Disk Interface, YW Seo and A Ovcharenko and D Bilich and FE Talke, TRIBOLOGY LETTERS, 65, 54 (2017). (DOI: 10.1007/s11249-017-0835-7) (abstract)
The critical strain - A crossover from stochastic activation to percolation of flow units during stress relaxation in metallic glass, YC Wu and B Wang and YC Hu and Z Lu and YZ Li and BS Shang and WH Wang and HY Bai and PF Guan, SCRIPTA MATERIALIA, 134, 75-79 (2017). (DOI: 10.1016/j.scriptamat.2017.02.048) (abstract)
Structures and thermodynamics of water encapsulated by graphene, SP Jiao and CH Duan and ZP Xu, SCIENTIFIC REPORTS, 7, 2646 (2017). (DOI: 10.1038/s41598-017-02582-7) (abstract)
Structure and stability of defective silicene on Ag(001) and Ag(111) substrates: A computer experiment, AE Galashev and KA Ivanichkina and AS Vorob'ev and OR Rakhmanova, PHYSICS OF THE SOLID STATE, 59, 1242-1252 (2017). (DOI: 10.1134/S1063783417060087) (abstract)
Molecular dynamics simulations of aggregation of copper nanoparticles with different heating rates, QB Li and M Wang and YP Liang and LY Lin and T Fu and PT Wei and TF Peng, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 90, 137-142 (2017). (DOI: 10.1016/j.physe.2017.03.024) (abstract)
Influence of void density on dislocation mechanisms of void shrinkage in nickel single crystal based on molecular dynamics simulation, YQ Zhang and SY Jiang and XM Zhu and YN Zhao, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 90, 90-97 (2017). (DOI: 10.1016/j.physe.2017.03.014) (abstract)
Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials, HH Heenen and C Scheurer and K Reuter, NANO LETTERS, 17, 3884-3888 (2017). (DOI: 10.1021/acs.nanolett.7b01400) (abstract)
Nacre-inspired design of graphene oxide-polydopamine nanocomposites for enhanced mechanical properties and multi-functionalities, CT Chen and FJ Martin-Martinez and SJ Ling and Z Qin and MJ Buehler, NANO FUTURES, 1, 011003 (2017). (DOI: 10.1088/2399-1984/aa6aed) (abstract)
Spectral Analysis of the Heat Flow Across Crystalline and Amorphous Si- Water Interfaces, B Ramos-Alvarado and S Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 11380-11389 (2017). (DOI: 10.1021/acs.jpcc.7b01689) (abstract)
Atomistic Understanding of Zeolite Nanosheets for Water Desalination, SH Jamali and TJH Vlugt and LC Lin, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 11273-11280 (2017). (DOI: 10.1021/acs.jpcc.7b00214) (abstract)
Large-scale molecular dynamics modeling of boron-doped amorphous SiCO ceramics, M Zhang and NB Liao and W Xue and P Yang, JOURNAL OF MOLECULAR MODELING, 23, 178 (2017). (DOI: 10.1007/s00894-017-3354-4) (abstract)
Reactive molecular dynamics simulations on the thermal decomposition of poly alpha-methyl styrene, S Hu and WG Sun and J Fu and LL Zhang and QC Fan and ZW Zhang and WD Wu and YJ Tang, JOURNAL OF MOLECULAR MODELING, 23, 179 (2017). (DOI: 10.1007/s00894-017-3342-8) (abstract)
Molecular dynamics simulation of microstructure evolution and heat dissipation of nanoscale friction, K Chen and LB Wang and YT Chen and QW Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 109, 293-301 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.01.105) (abstract)
Fracture of monolayer boronitrene and its interface with graphene, MQ Le and Y Umeno, INTERNATIONAL JOURNAL OF FRACTURE, 205, 151-168 (2017). (DOI: 10.1007/s10704-017-0188-0) (abstract)
Ordered quasi-two-dimensional structure of nanoparticles in semiflexible ring polymer brushes under compression, YF Hua and ZY Deng and YW Jiang and LX Zhang, FRONTIERS OF PHYSICS, 12, 128701 (2017). (DOI: 10.1007/s11467-017-0665-y) (abstract)
The glass transition temperature of PMMA: A molecular dynamics study and comparison of various determination methods, M Mohammadi and H Fazli and M Karevan and J Davoodi, EUROPEAN POLYMER JOURNAL, 91, 121-133 (2017). (DOI: 10.1016/j.eurpolymj.2017.03.056) (abstract)
Atomistic calculations and materials informatics: A review, L Ward and C Wolverton, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 21, 167-176 (2017). (DOI: 10.1016/j.cossms.2016.07.002) (abstract)
Concurrently coupled solid shell-based adaptive multiscale method for fracture, PR Budarapu and J Reinoso and M Paggi, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 319, 338-365 (2017). (DOI: 10.1016/j.cma.2017.02.023) (abstract)
Using graphene to simplify the adsorption of methane on shale in MD simulations, K Lin and QZ Yuan and YP Zhao, COMPUTATIONAL MATERIALS SCIENCE, 133, 99-107 (2017). (DOI: 10.1016/j.commatsci.2017.03.010) (abstract)
Molecular dynamics analysis of the effect of surface flaws of diamond tools on tool wear in nanometric cutting, KY Fung and CY Tang and CF Cheung, COMPUTATIONAL MATERIALS SCIENCE, 133, 60-70 (2017). (DOI: 10.1016/j.commatsci.2017.03.006) (abstract)
Atomistically derived cohesive behavior of interphases in carbon fiber reinforced CNT nanocomposites, N Subramanian and A Rai and A Chattopadhyay, CARBON, 117, 55-64 (2017). (DOI: 10.1016/j.carbon.2017.02.068) (abstract)
Application of advanced sampling and analysis methods to predict the structure of adsorbed protein on a material surface, TM Abramyan and DL Hyde-Volpe and SJ Stuart and RA Latour, BIOINTERPHASES, 12, 02D409 (2017). (DOI: 10.1116/1.4983274) (abstract)
Strong thermal transport along polycrystalline transition metal dichalcogenidesrevealed by multiscale modeling for MoS2 Bohayra, B Mortazavi and R Quey and A Ostadhossein and A Villani and N Moulin and ACT van Duin and T Rabczuk, APPLIED MATERIALS TODAY, 7, 67-76 (2017). (DOI: 10.1016/j.apmt.2017.02.005) (abstract)
Lithiation-enhanced charge transfer and sliding strength at the silicon-graphene interface: A first-principles study, C Chang and XY Li and ZP Xu and HJ Gao, ACTA MECHANICA SOLIDA SINICA, 30, 254-262 (2017). (DOI: 10.1016/j.camss.2017.03.011) (abstract)
Molecular dynamics simulation of diffusion of nanoparticles in mucus, JL Wang and XH Shi, ACTA MECHANICA SOLIDA SINICA, 30, 241-247 (2017). (DOI: 10.1016/j.camss.2017.03.012) (abstract)
Basic Phosphonium Ionic Liquids as Wittig Reagents, DS Firaha and AV Gibalova and O Holloczki, ACS OMEGA, 2, 2901-2911 (2017). (DOI: 10.1021/acsomega.7b00230) (abstract)
Understanding the Ionic Conduction in Dielectric Polymers at High Electric Fields Using Molecular Dynamics Simulations, YH Huang and J Jambeck and M Unge, ACS MACRO LETTERS, 6, 571-574 (2017). (DOI: 10.1021/acsmacrolett.7b00054) (abstract)
Thermal activated rotation of graphene flake on graphene, F Peymanirad and SK Singh and H Ghorbanfekr-Kalashami and KS Novoselov and FM Peeters and M Neek-Amal, 2D MATERIALS, 4, 025015 (2017). (DOI: 10.1088/2053-1583/aa58a4) (abstract)
Interaction between water and acetic acid-sodium halide aerosol: A molecular dynamics study, C Zhang and YS Wang and HJ Wang, POWDER TECHNOLOGY, 314, 9-19 (2017). (DOI: 10.1016/j.powtec.2016.12.082) (abstract)
On the origin and behavior of irradiation-induced c-component dislocation loops in magnesium, W Xu and Y Zhang and G Cheng and SN Mathaudhu and RO Scattergood and CC Koch and EJ Lavernia and YT Zhu, ACTA MATERIALIA, 131, 457-466 (2017). (DOI: 10.1016/j.actamat.2017.04.015) (abstract)
Size and rate dependent grain boundary motion mediated by disconnection nucleation, Y Deng and C Deng, ACTA MATERIALIA, 131, 400-409 (2017). (DOI: 10.1016/j.actamat.2017.04.018) (abstract)
Spherical nanoindentation, modeling and transmission electron microscopy evidence for ripplocations in Ti3SiC2, J Griggs and AC Lang and J Gruber and GJ Tucker and ML Taheri and MW Barsoum, ACTA MATERIALIA, 131, 141-155 (2017). (DOI: 10.1016/j.actamat.2017.03.055) (abstract)
Modified embedded-atom method interatomic potentials for Mg-Nd and Mg- Pb binary systems, KH Kim and BJ Lee, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 57, 55-61 (2017). (DOI: 10.1016/j.calphad.2017.03.003) (abstract)
Roles of Surface Energy and Temperature in Heterogeneous Ice Nucleation, C Li and X Gao and ZG Li, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 11552-11559 (2017). (DOI: 10.1021/acs.jpcc.7b02848) (abstract)
Interfacial Structure and Evolution of the Water-Silica Gel System by Reactive Force-Field-Based Molecular Dynamics Simulations, JM Rimsza and JC Du, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 11534-11543 (2017). (DOI: 10.1021/acs.jpcc.7b02734) (abstract)
Enhanced Mass Transfer in the Step Edge Induced Oxidation on Cu(100) Surface, Q Zhu and WA Saidi and JC Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 11251-11260 (2017). (DOI: 10.1021/acs.jpcc.6b13055) (abstract)
Study of Wetting Behavior of BMIM+/PF6- Ionic Liquid on TiO2 (110) Surface by Molecular Dynamics Simulation, S Malali and M Foroutan, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 11226-11233 (2017). (DOI: 10.1021/acs.jpcc.6b12065) (abstract)
Molecular dynamics simulations on tensile behaviors of single-crystal bcc Fe nanowire: effects of strain rates and thermal environment, LL Li and M Han, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 123, 450 (2017). (DOI: 10.1007/s00339-017-1062-7) (abstract)
Lattice Instabilities and Phase Transformations in Fe from Atomistic Simulations, MGD Cuppari and RGA Veiga and H Goldenstein and JE Silva and CS Becquart, JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 38, 185-194 (2017). (DOI: 10.1007/s11669-017-0524-0) (abstract)
Grain boundary traction signatures: Quantifying the asymmetrical dislocation emission processes under tension and compression, RZ Li and HB Chew, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 103, 142-154 (2017). (DOI: 10.1016/j.jmps.2017.03.009) (abstract)
A generalized approach for solution to image stresses of dislocations, X Pan and W Hu and CT Wu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 103, 3-21 (2017). (DOI: 10.1016/j.jmps.2017.03.002) (abstract)
Oxygen vacancies effects in a-IGZO: Formation mechanisms, hysteresis, and negative bias stress effects, AD de Meux and A Bhoolokam and G Pourtois and J Genoe and P Heremans, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 214, 1600889 (2017). (DOI: 10.1002/pssa.201600889) (abstract)
Effect of electric fields on plasma catalytic hydrocarbon oxidation from atomistic simulations, EC Neyts and KM Bal, PLASMA PROCESSES AND POLYMERS, 14, e1600158 (2017). (DOI: 10.1002/ppap.201600158) (abstract)
Adsorption of gluconate and uranyl on C-S-H phases: Combination of wet chemistry experiments and molecular dynamics simulations for the binary systems, I Androniuk and C Landesman and P Henocq and AG Kalinichev, PHYSICS AND CHEMISTRY OF THE EARTH, 99, 194-203 (2017). (DOI: 10.1016/j.pce.2017.05.005) (abstract)
Coarse-Grained Modeling of Polyethylene Melts: Effect on Dynamics, BL Peters and KM Salerno and A Agrawal and D Perahia and GS Grest, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 2890-2896 (2017). (DOI: 10.1021/acs.jctc.7b00241) (abstract)
Iterative Reconstruction of Memory Kernels, G Jung and M Hanke and F Schmid, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 2481-2488 (2017). (DOI: 10.1021/acs.jctc.7b00274) (abstract)
Real Cost of Speed: The Effect of a Time-Saving Multiple-Time-Stepping Algorithm on the Accuracy of Molecular Dynamics Simulations, S Reisser and D Poger and M Stroet and AE Mark, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 2367-2372 (2017). (DOI: 10.1021/acs.jctc.7b00178) (abstract)
Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes), NSV Barbosa and Y Zhang and ERA Lima and FW Tavares and EJ Maginn, JOURNAL OF MOLECULAR MODELING, 23, 194 (2017). (DOI: 10.1007/s00894-017-3355-3) (abstract)
A Prenecking Strategy Makes Stretched Membranes With Clamped Ends Wrinkle-Free, M Li and YJ Luo and HP Wu and K Zhu and YZ Niu and TF Zhao and J Xing and Z Kang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 84, 061006 (2017). (DOI: 10.1115/1.4036416) (abstract)
Extremely high thermal conductivity anisotropy of double-walled carbon nanotubes, ZJ Ma and ZR Guo and HW Zhang and TC Chang, AIP ADVANCES, 7, 065104 (2017). (DOI: 10.1063/1.4985269) (abstract)
Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization, M Vasileiadis and LD Peristeras and KD Papavasileiou and IG Economou, ENERGY & FUELS, 31, 6004-6018 (2017). (DOI: 10.1021/acs.energyfuels.7b00626) (abstract)
Study on Preparation and MD Simulation of Nano Fe4N, KM Wang and HN Wu and CQ Wang and XQ Li, NANO, 12, 1750074 (2017). (DOI: 10.1142/S1793292017500746) (abstract)
Molecular dynamics simulations on dissolutive wetting of Al-Ni alloy droplets on NiAl substrate, L Lin and S Hui and G Lu and SL Wang and XD Wang and DJ Lee, JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS, 75, 51-58 (2017). (DOI: 10.1016/j.jtice.2017.03.035) (abstract)
Buckyball sandwiches, R Mirzayev and K Mustonen and MRA Monazam and A Mittelberger and TJ Pennycook and C Mangler and T Susi and J Kotakoski and JC Meyer, SCIENCE ADVANCES, 3, e1700176 (2017). (DOI: 10.1126/sciadv.1700176) (abstract)
Interlayer shear of nanomaterials: Graphene-graphene, boron nitride- boron nitride and graphene-boron nitride, YF Li and WW Zhang and B Guo and D Datta, ACTA MECHANICA SOLIDA SINICA, 30, 234-240 (2017). (DOI: 10.1016/j.camss.2017.05.002) (abstract)
Addressing the discrepancy of finding the equilibrium melting point of silicon using molecular dynamics simulations, SZ Chavoshi and SZ Xu and S Goel, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 473, 20170084 (2017). (DOI: 10.1098/rspa.2017.0084) (abstract)
Dynamic phase separation of confined driven particles, R Kusters and C Storm, EPL, 118, 58004 (2017). (DOI: 10.1209/0295-5075/118/58004) (abstract)
A molecular dynamics investigation into the adsorption behavior inside {001} kaolinite and {1014} calcite nano-scale channels: the case with confined hydrocarbon liquid, acid gases, and water, B Fazelabdolabadi and A Alizadeh-Mojarad, APPLIED NANOSCIENCE, 7, 155-165 (2017). (DOI: 10.1007/s13204-017-0563-1) (abstract)
Empirical potential influence and effect of temperature on the mechanical properties of pristine and defective hexagonal boron nitride, S Thomas and KM Ajith and MC Valsakumar, MATERIALS RESEARCH EXPRESS, 4, 065005 (2017). (DOI: 10.1088/2053-1591/aa72bf) (abstract)
Size-dependent buckling analysis of different chirality SWCNT under combined axial and radial loading based on orthotropic model, YT Beni and F Mehralian and MK Zeverdejani, MATERIALS RESEARCH EXPRESS, 4, 065004 (2017). (DOI: 10.1088/2053-1591/aa7318) (abstract)
Mobility of dissociated mixed dislocations under an Escaig stress, N Burbery and R Das and G Ferguson, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 045001 (2017). (DOI: 10.1088/1361-651X/aa6468) (abstract)
Heterogeneous colloidal particles immersed in a liquid crystal, S Changizrezaei and C Denniston, PHYSICAL REVIEW E, 95, 052703 (2017). (DOI: 10.1103/PhysRevE.95.052703) (abstract)
Molecular-Scale Design of Hydrocarbon Surfactant Self-Assembly in Supercritical CO2, MH Wang and TM Fang and P Wang and YG Yan and J Zhang and B Liu and XL Sun, LANGMUIR, 33, 5291-5297 (2017). (DOI: 10.1021/acs.langmuir.7b01176) (abstract)
Directional transport of colloids inside a bath of self-propelling walkers, H Merlitz and CX Wu and JU Sommer, SOFT MATTER, 13, 3726-3733 (2017). (DOI: 10.1039/c7sm00613f) (abstract)
Side-group size effects on interfaces and glass formation in supported polymer thin films, WJ Xia and J Song and DD Hsu and S Keten, JOURNAL OF CHEMICAL PHYSICS, 146, 203311 (2017). (DOI: 10.1063/1.4976702) (abstract)
A coarse-grain molecular dynamics study of oil-water interfaces in the presence of silica nanoparticles and nonionic surfactants, P Katiyar and JK Singh, JOURNAL OF CHEMICAL PHYSICS, 146, 204702 (2017). (DOI: 10.1063/1.4984073) (abstract)
Dynamical heterogeneity in a vapor-deposited polymer glass, WG Zhang and JF Douglas and FW Starr, JOURNAL OF CHEMICAL PHYSICS, 146, 203310 (2017). (DOI: 10.1063/1.4976542) (abstract)
Molecular dynamics simulation of the capillary leveling of viscoelastic polymer films, I Tanis and H Meyer and T Salez and E Raphael and AC Maggs and J Baschnagel, JOURNAL OF CHEMICAL PHYSICS, 146, 203327 (2017). (DOI: 10.1063/1.4978938) (abstract)
The glass transition temperature of thin films: A molecular dynamics study for a bead-spring model, CS Stevenson and JG Curro and JD McCoy, JOURNAL OF CHEMICAL PHYSICS, 146, 203322 (2017). (DOI: 10.1063/1.4977521) (abstract)
Resolving dispersion and induction components for polarisable molecular simulations of ionic liquids, AAH Padua, JOURNAL OF CHEMICAL PHYSICS, 146, 204501 (2017). (DOI: 10.1063/1.4983687) (abstract)
The relationship between dynamic and pseudo-thermodynamic measures of the glass transition temperature in nanostructured materials, JH Mangalara and ME Mackura and MD Marvin and DS Simmons, JOURNAL OF CHEMICAL PHYSICS, 146, 203316 (2017). (DOI: 10.1063/1.4977520) (abstract)
Effects of torsion on the thermal conductivity of multi-layer graphene, C Si and G Lu and BY Cao and XD Wang and Z Fan and ZH Feng, JOURNAL OF APPLIED PHYSICS, 121, 205102 (2017). (DOI: 10.1063/1.4983812) (abstract)
Self-assembled core-polyethylene glycol-lipid shell nanoparticles demonstrate high stability in shear flow, ZQ Shen and HL Ye and M Kroger and Y Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 13294-13306 (2017). (DOI: 10.1039/c7cp01530e) (abstract)
Fracture mechanisms in multilayer phosphorene assemblies: from brittle to ductile, N Liu and JW Hong and XW Zeng and R Pidaparti and XQ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 13083-13092 (2017). (DOI: 10.1039/c7cp01033h) (abstract)
Breakdown of the Stokes-Einstein water transport through narrow hydrophobic nanotubes, MH Kohler and JR Bordin and LB da Silva and MC Barbosa, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 12921-12927 (2017). (DOI: 10.1039/c7cp02058a) (abstract)
Disorder-induced transition from grain boundary to bulk dominated ionic diffusion in pyrochlores, R Perriot and PP Dholabhai and BP Uberuaga, NANOSCALE, 9, 6826-6836 (2017). (DOI: 10.1039/c7nr01373f) (abstract)
Electron tomography analysis of 3D interfacial nanostructures appearing in annealed Si rich SiC films, L Xie and K Jarolimek and V Kocevski and J Rusz and M Zeman and RACMM van Swaaij and K Leifer, NANOSCALE, 9, 6703-6710 (2017). (DOI: 10.1039/c7nr00799j) (abstract)
Irradiation- vs. vitrification-induced disordering: The case of alpha- quartz and glassy silica, NMA Krishnan and B Wang and Y Le Pape and G Sant and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 146, 204502 (2017). (DOI: 10.1063/1.4982944) (abstract)
Large-scale atomistic calculations of clusters in intense x-ray pulses, PJ Ho and C Knight, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 50, 104003 (2017). (DOI: 10.1088/1361-6455/aa69e6) (abstract)
Twist-Bend Coupling and the Torsional Response of Double-Stranded DNA, SK Nomidis and F Kriegel and W Vanderlinden and J Lipfert and E Carlon, PHYSICAL REVIEW LETTERS, 118, 217801 (2017). (DOI: 10.1103/PhysRevLett.118.217801) (abstract)
Significance tests on the output power of a thermally driven rotary nanomotor, LK Yang and K Cai and J Shi and QH Qin, NANOTECHNOLOGY, 28, 215705 (2017). (DOI: 10.1088/1361-6528/aa6961) (abstract)
Effect of axial electric field on the Rayleigh instability at small length scales, DK Bhuptani and SP Sathian, PHYSICAL REVIEW E, 95, 053115 (2017). (DOI: 10.1103/PhysRevE.95.053115) (abstract)
Role of the Intercrystalline Tie Chains Network in the Mechanical Response of Semicrystalline Polymers, S Jabbari-Farouji and O Lame and M Perez and J Rottler and JL Barrat, PHYSICAL REVIEW LETTERS, 118, 217802 (2017). (DOI: 10.1103/PhysRevLett.118.217802) (abstract)
Abnormal nonlocal scale effect on static bending of single-layer MoS2, ML Li and HL Huang and LP Tu and WD Wang and PF Li and Y Lu, NANOTECHNOLOGY, 28, 215706 (2017). (DOI: 10.1088/1361-6528/aa68da) (abstract)
Structural Investigations on Lithium-Doped Protic and Aprotic Ionic Liquids, P Ray and T Vogl and A Balducci and B Kirchner, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 5279-5292 (2017). (DOI: 10.1021/acs.jpcb.7b02636) (abstract)
Glassy Spin Dynamics in Geometrically Frustrated Buckled Colloidal Crystals, D Zhou and F Wang and B Li and XJ Lou and YL Han, PHYSICAL REVIEW X, 7, 021030 (2017). (DOI: 10.1103/PhysRevX.7.021030) (abstract)
High Toughness in Ultralow Density Graphene Oxide Foam, PS Owuor and CF Woellner and T Li and S Vinod and S Ozden and S Kosolwattana and S Bhowmick and LX Duy and RV Salvatierra and BQ Wei and SAS Asif and JM Tour and R Vajtai and J Lou and DS Galvao and CS Tiwary and PM Ajayan, ADVANCED MATERIALS INTERFACES, 4, 1700030 (2017). (DOI: 10.1002/admi.201700030) (abstract)
Can the tricyanomethanide anion improve CO2 absorption by acetate-based ionic liquids?, LF Lepre and J Szala-Bilnik and L Pison and M Traikia and AAH Padua and RA Ando and MFC Gomes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 12431-12440 (2017). (DOI: 10.1039/c7cp01559c) (abstract)
The effect of pressure on the crystallization of rapidly supercooled zirconium melts, HT Zhang and YF Mo and ZA Tian and RS Liu and LL Zhou and ZY Hou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 12310-12320 (2017). (DOI: 10.1039/c7cp00865a) (abstract)
Molecular dynamics studies of defect formation during heteroepitaxial growth of InGaN alloys on (0001) GaN surfaces, J Gruber and XW Zhou and RE Jones and SR Lee and GJ Tucker, JOURNAL OF APPLIED PHYSICS, 121, 195301 (2017). (DOI: 10.1063/1.4983066) (abstract)
Oscillatory rheology of dense, athermal suspensions of nearly hard spheres below the jamming point, C Ness and ZY Xing and E Eiser, SOFT MATTER, 13, 3664-3674 (2017). (DOI: 10.1039/c7sm00039a) (abstract)
Site accessibility tailors DNA cleavage by restriction enzymes in DNA confined monolayers, C Rotella and G Doni and A Bosco and M Castronovo and A De Vita and L Casalis and GM Pavan and P Parisse, NANOSCALE, 9, 6399-6405 (2017). (DOI: 10.1039/c7nr00966f) (abstract)
Capping the calix: how toluene completes cesium(I) coordination with calix4 pyrrole, RJ Ellis and B Reinhart and NJ Williams and BA Moyer and VS Bryantsev, CHEMICAL COMMUNICATIONS, 53, 5610-5613 (2017). (DOI: 10.1039/c7cc02347b) (abstract)
Thermal resistance between amorphous silica nanoparticles, FH Meng and M Elsahati and J Liu and RF Richards, JOURNAL OF APPLIED PHYSICS, 121, 194302 (2017). (DOI: 10.1063/1.4983753) (abstract)
Thermodynamic consistency in the structure-based integral equation coarse-grained method, M Dinpajooh and MG Guenza, POLYMER, 117, 282-286 (2017). (DOI: 10.1016/j.polymer.2017.04.025) (abstract)
Accurate Neural Network Description of Surface Phonons in Reactive Gas- Surface Dynamics: N-2 + Ru(0001), K Shakouri and J Behler and J Meyer and GJ Kroes, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 2131-2136 (2017). (DOI: 10.1021/acs.jpclett.7b00784) (abstract)
Phonon Thermal Properties of Transition-Metal Dichalcogenides MoS2 and MoSe2 Heterostructure, JC Zhang and Y Hong and XY Wang and YN Yue and DM Xie and J Jiang and YH Xiong and PS Li, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 10336-10344 (2017). (DOI: 10.1021/acs.jpcc.7b02547) (abstract)
Solute Rotation in Ionic Liquids: Size, Shape, and Electrostatic Effects, CA Rumble and C Uitvlugt and B Conway and M Maroncelli, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 5094-5109 (2017). (DOI: 10.1021/acs.jpcb.7b01704) (abstract)
Spectral Contributions to the Thermal Conductivity of C-60 and the Fullerene Derivative PCBM, A Giri and PE Hopkins, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 2153-2157 (2017). (DOI: 10.1021/acs.jpclett.7b00609) (abstract)
Chemisorption of hydrogen on graphene: insights from atomistic simulations, JJ Zhang and YD Yan and WJ Zong and AW Li and Z Qiao and T Sun, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 195001 (2017). (DOI: 10.1088/1361-648X/aa691a) (abstract)
Adhesion properties of Cu(111)/alpha-quartz (0001) interfaces: A molecular dynamics study, WS Yu and LP Wu and SP Shen, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 695, 239-248 (2017). (DOI: 10.1016/j.msea.2017.04.019) (abstract)
An atomic-scale modeling and experimental study of < c plus a > dislocations in Mg, A Kumar and BM Morrow and RJ McCabe and IJ Beyerlein, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 695, 270-278 (2017). (DOI: 10.1016/j.msea.2017.04.027) (abstract)
On the hydration and conformation of cocaine in solution, RJ Gillams and CD Lorenz and SE McLain, CHEMICAL PHYSICS LETTERS, 676, 58-64 (2017). (DOI: 10.1016/j.cplett.2017.03.040) (abstract)
Stratification and Size Segregation of Ternary and Polydisperse Colloidal Suspensions during Drying, A Fortini and RP Sear, LANGMUIR, 33, 4796-4805 (2017). (DOI: 10.1021/acs.langmuir.7b00946) (abstract)
Molecular dynamics investigation of the elastic and fracture properties of the R-graphyne under uniaxial tension, S Rouhi, PHYSICA B-CONDENSED MATTER, 513, 29-39 (2017). (DOI: 10.1016/j.physb.2017.02.023) (abstract)
Room evacuation through two contiguous exits, IM Sticco and GA Frank and S Cerrotta and CO Dorso, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 474, 172-185 (2017). (DOI: 10.1016/j.physa.2017.01.079) (abstract)
Molecular dynamics study of the effect of substrate temperature and Ar ion assisted deposition on the deposition of amorphous TiO2 films, X Chen and J Zhang and YQ Zhao, APPLIED SURFACE SCIENCE, 404, 409-417 (2017). (DOI: 10.1016/j.apsusc.2017.01.275) (abstract)
Atomistic study of nucleation and migration of the basal/prismatic interfaces in Mg single crystals, Q Zu and XZ Tang and SA Xu and YF Guo, ACTA MATERIALIA, 130, 310-318 (2017). (DOI: 10.1016/j.actamat.2017.03.035) (abstract)
Effects of pressure on structure and mechanical property in monatomic metallic glass, JY Mo and HS Liu and Y Zhang and MZ Wang and L Zhang and BZ Liu and WM Yang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 464, 1-4 (2017). (DOI: 10.1016/j.jnoncrysol.2017.03.013) (abstract)
Thickness-dependence of block copolymer coarsening kinetics, CT Black and C Forrey and KG Yager, SOFT MATTER, 13, 3275-3283 (2017). (DOI: 10.1039/c7sm00212b) (abstract)
Understanding gas adsorption in MOF-5/graphene oxide composite materials, LC Lin and D Paik and J Kim, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 11639-11644 (2017). (DOI: 10.1039/c7cp00066a) (abstract)
Electro-osmosis at surfactant-laden liquid-gas interfaces: beyond standard models, AB De Lima and L Joly, SOFT MATTER, 13, 3341-3351 (2017). (DOI: 10.1039/c7sm00358g) (abstract)
Carbon nanotubes kirigami mechanical metamaterials, YS Zhao and C Wang and JY Wu and C Sui and SY Zhao and ZS Zhang and X He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 11032-11042 (2017). (DOI: 10.1039/c7cp00312a) (abstract)
Suppression of homogeneous crystal nucleation of the NiAl intermetallic by a composition gradient: A molecular dynamics study, P Yi and ML Falk and TP Weihs, JOURNAL OF CHEMICAL PHYSICS, 146, 184501 (2017). (DOI: 10.1063/1.4982821) (abstract)
Probabilistic inverse design for self-assembling materials, RB Jadrich and BA Lindquist and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 146, 184103 (2017). (DOI: 10.1063/1.4981796) (abstract)
Multiscale modeling of electroosmotic flow: Effects of discrete ion, enhanced viscosity, and surface friction, R Bhadauria and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 146, 184106 (2017). (DOI: 10.1063/1.4982731) (abstract)
Diffusion and aggregation process of oxygen embedded around an amorphous/crystal interface of Si(001) studied by molecular dynamics simulation, Y Hoshino, JOURNAL OF APPLIED PHYSICS, 121, 185302 (2017). (DOI: 10.1063/1.4983019) (abstract)
Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension, ER Remesal and JA Suarez and AM Marquez and JF Sanz and C Rincon and J Guitian, THEORETICAL CHEMISTRY ACCOUNTS, 136, 66 (2017). (DOI: 10.1007/s00214-017-2096-9) (abstract)
Self-Assembly of a Jammed Black Phosphorus Nanoribbon on a Fixed Carbon Nanotube, K Cai and LN Liu and J Shi and QH Qin, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 10174-10181 (2017). (DOI: 10.1021/acs.jpcc.7b02279) (abstract)
Roughness-Induced Chemical Heterogeneity Leads to Large Hydrophobicity in Wetting-Translucent Nanostructures, JE Andrews and YB Wang and S Sinha and PW Chung and S Das, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 10010-10017 (2017). (DOI: 10.1021/acs.jpcc.7b02222) (abstract)
Molecular-Level Insights into the Stability of Aqueous Graphene Oxide Dispersions, P Bansal and AS Panwar and D Bahadur, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 9847-9859 (2017). (DOI: 10.1021/acs.jpcc.7b00464) (abstract)
Molecular Structuring and Percolation Transition in Hydrated Sulfonated Poly(ether ether ketone) Membranes, M Tripathy and PBS Kumar and AP Deshpande, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 4873-4884 (2017). (DOI: 10.1021/acs.jpcb.7b01045) (abstract)
Evaluation of high field and/or local heating based material degradation of nanoscale metal emitter tips: a molecular dynamics analysis, Z Zhang and M Giesselmann and J Mankowski and J Dickens and A Neuber and RP Joshi, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 185202 (2017). (DOI: 10.1088/1361-6463/aa6497) (abstract)
General scaling relations for locomotion in granular media, J Slonaker and DC Motley and Q Zhang and S Townsend and C Senatore and K Iagnemma and K Kamrin, PHYSICAL REVIEW E, 95, 052901 (2017). (DOI: 10.1103/PhysRevE.95.052901) (abstract)
Nanoscale mechanisms of CNT growth and etching in plasma environment, U Khalilov and A Bogaerts and S Hussain and E Kovacevic and P Brault and C Boulmer-Leborgne and EC Neyts, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 184001 (2017). (DOI: 10.1088/1361-6463/aa6733) (abstract)
Modeling and in Situ Probing of Surface Reactions in Atomic Layer Deposition, YX Zheng and S Hong and G Psofogiannakis and GB Rayner and S Datta and ACT van Duin and R Engel-Herbert, ACS APPLIED MATERIALS & INTERFACES, 9, 15848-15856 (2017). (DOI: 10.1021/acsami.7b01618) (abstract)
Molecular dynamics simulations of the lattice thermal conductivity of thermoelectric material CuInTe2, J Wei and HJ Liu and L Cheng and J Zhang and PH Jiang and JH Liang and DD Fan and J Shi, PHYSICS LETTERS A, 381, 1611-1614 (2017). (DOI: 10.1016/j.physleta.2017.03.011) (abstract)
Spectral analysis of nonequilibrium molecular dynamics: Spectral phonon temperature and local nonequilibrium in thin films and across interfaces, TL Feng and WJ Yao and ZY Wang and JJ Shi and C Li and BY Cao and XL Ruan, PHYSICAL REVIEW B, 95, 195202 (2017). (DOI: 10.1103/PhysRevB.95.195202) (abstract)
Numerical evidence for thermally induced monopoles, P Wirnsberger and D Fijan and RA Lightwood and A Saric and C Dellago and D Frenkel, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, 4911-4914 (2017). (DOI: 10.1073/pnas.1621494114) (abstract)
Native surface oxide turns alloyed silicon membranes into nanophononic metamaterials with ultralow thermal conductivity, SY Xiong and D Selli and S Neogi and D Donadio, PHYSICAL REVIEW B, 95, 180301 (2017). (DOI: 10.1103/PhysRevB.95.180301) (abstract)
Buckling behaviour of composites with double walled nanotubes from carbon and phosphorus, K Cai and J Wan and LK Yang and N Wei and J Shi and QH Qin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 10922-10930 (2017). (DOI: 10.1039/c7cp01274h) (abstract)
Multiscale mechanics of the lateral pressure effect on enhancing the load transfer between polymer coated CNTs, F Yazdandoost and R Mirzaeifar and Z Qin and MJ Buehler, NANOSCALE, 9, 5565-5576 (2017). (DOI: 10.1039/c7nr00312a) (abstract)
Thiolated gold nanoparticle solvation in near-critical fluids: The role of density, temperature, and topology, HOS Yadav and C Chakravarty, JOURNAL OF CHEMICAL PHYSICS, 146, 174902 (2017). (DOI: 10.1063/1.4982755) (abstract)
Size-dependent plastic deformation of twinned nanopillars in body- centered cubic tungsten, SZ Xu and JK Startt and TG Payne and CS Deo and DL McDowell, JOURNAL OF APPLIED PHYSICS, 121, 175101 (2017). (DOI: 10.1063/1.4982754) (abstract)
Understanding the maximum dynamical heterogeneity during the unfreezing process in metallic glasses, B Wang and LJ Wang and WH Wang and HY Bai and XQ Gao and MX Pan and PF Guan, JOURNAL OF APPLIED PHYSICS, 121, 175106 (2017). (DOI: 10.1063/1.4982914) (abstract)
Winding a nanotube from black phosphorus nanoribbon onto a CNT at low temperature: A molecular dynamics study, K Cai and LN Liu and J Shi and QH Qin, MATERIALS & DESIGN, 121, 406-413 (2017). (DOI: 10.1016/j.matdes.2017.02.084) (abstract)
Change of organobentonite interlayer microstructure induced by sorption of aromatic and petroleum hydrocarbons-A combined study of laboratory characterization and molecular dynamics simulations, M Ghavami and Q Zhao and S Javadi and JSD Jangam and JB Jasinski and N Saraei, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 520, 324-334 (2017). (DOI: 10.1016/j.colsurfa.2017.01.038) (abstract)
Coarse graining atomistic simulations of plastically deforming amorphous solids, AR Hinkle and CH Rycroft and MD Shields and ML Falk, PHYSICAL REVIEW E, 95, 053001 (2017). (DOI: 10.1103/PhysRevE.95.053001) (abstract)
Effects of precursor topology on polymer networks simulated with molecular dynamics, SM Zhang and L Xi, POLYMER, 116, 143-152 (2017). (DOI: 10.1016/j.polymer.2017.03.048) (abstract)
Dual-phase nanostructuring as a route to high-strength magnesium alloys, G Wu and KC Chan and LL Zhu and LG Sun and J Lu, NATURE, 545, 80-+ (2017). (DOI: 10.1038/nature21691) (abstract)
Stern Layer Structure and Energetics at Mica-Water Interfaces, IC Bourg and SS Lee and P Fenter and C Tournassat, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 9402-9412 (2017). (DOI: 10.1021/acs.jpcc.7b01828) (abstract)
Equilibration of Micelle-Polyelectrolyte Complexes: Mechanistic Differences between Static and Annealed Charge Distributions, JE Laaser and M McGovern and YM Jiang and E Lohmann and TM Reineke and DC Morse and KD Dorfman and TP Lodge, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 4631-4641 (2017). (DOI: 10.1021/acs.jpcb.7b01953) (abstract)
Thermal Conductance in Cross-linked Polymers: Effects of Non Bonding Interactions, V Rashidi and EJ Coyle and K Sebeck and J Kieffer and KP Pipe, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 4600-4609 (2017). (DOI: 10.1021/acs.jpcb.7b01377) (abstract)
Mechanical Properties of Penta-Graphene Nanotubes, MW Chen and HF Zhan and YB Zhu and HA Wu and YT Gu, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 9642-9647 (2017). (DOI: 10.1021/acs.jpcc.7b02753) (abstract)
Is Carbene Formation Necessary for Dissolving Cellulose in Ionic Liquids?, S Gehrke and K Schmitz and O Holloczki, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 4521-4529 (2017). (DOI: 10.1021/acs.jpcb.7b00631) (abstract)
Inferring the physical properties of yeast chromatin through Bayesian analysis of whole nucleus simulations, JM Arbona and S Herbert and E Fabre and C Zimmer, GENOME BIOLOGY, 18, 81 (2017). (DOI: 10.1186/s13059-017-1199-x) (abstract)
Ion-specific ice recrystallization provides a facile approach for the fabrication of porous materials, SW Wu and CQ Zhu and ZY He and H Xue and QR Fan and YL Song and JS Francisco and XC Zeng and JJ Wang, NATURE COMMUNICATIONS, 8, 15154 (2017). (DOI: 10.1038/ncomms15154) (abstract)
Multiscale thermo-mechanical analysis of multi-layered coatings in solar thermal applications, F Montero-Chacon and S Zaghi and R Rossi and E Garcia-Perez and I Heras-Perez and X Martinez and S Oller and M Doblare, FINITE ELEMENTS IN ANALYSIS AND DESIGN, 127, 31-43 (2017). (DOI: 10.1016/j.finel.2016.12.006) (abstract)
Effect of graphene dispersion on the equilibrium structure and deformation of graphene/eicosane composites as surrogates for graphene/polyethylene composites: a molecular dynamics simulation, SH Chen and Q Lv and ZK Wang and CL Li and CU Pittman and SR Gwaltney and SQ Sun and SQ Hu, JOURNAL OF MATERIALS SCIENCE, 52, 5672-5685 (2017). (DOI: 10.1007/s10853-017-0802-6) (abstract)
Weakening effect of nickel catalyst particles on the mechanical strength of the carbon nanotube/carbon fiber junction, C Zhang and ACT van Duin and JW Seo and D Seveno, CARBON, 115, 589-599 (2017). (DOI: 10.1016/j.carbon.2017.01.042) (abstract)
Fullerite-based nanocomposites with ultrahigh stiffness. Theoretical investigation, YA Kvashnina and AG Kvashnin and LA Chernozatonskii and PB Sorokin, CARBON, 115, 546-549 (2017). (DOI: 10.1016/j.carbon.2017.01.028) (abstract)
Effect of edge-functionalization on the ease of graphene nanoribbon aggregation in solvent, JD Saathoff and P Clancy, CARBON, 115, 154-161 (2017). (DOI: 10.1016/j.carbon.2017.01.001) (abstract)
Molecular dynamics study of self-diffusion in the core of a screw dislocation in face centered cubic crystals, S Soltani and N Abdolrahim and P Sepehrband, SCRIPTA MATERIALIA, 133, 101-104 (2017). (DOI: 10.1016/j.scriptamat.2017.02.021) (abstract)
Effect of surface properties on momentum transfer to targets impacted by high-velocity sand slugs, A Goel and T Uth and HNG Wadley and VS Deshpande, INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 103, 90-106 (2017). (DOI: 10.1016/j.ijimpeng.2017.01.001) (abstract)
The influence of particle surface roughness on elastic stiffness and dynamic response, M Otsubo and C O'Sullivan and KJ Hanley and WW Sim, GEOTECHNIQUE, 67, 452-459 (2017). (DOI: 10.1680/jgeot.16.P.050) (abstract)
Protein-free formation of bone-like apatite: New insights into the key role of carbonation, AC Deymier and AK Nair and B Depalle and Z Qin and K Arcot and C Drouet and CH Yoder and MJ Buehler and S Thomopoulos and GM Genin and JD Pasteris, BIOMATERIALS, 127, 75-88 (2017). (DOI: 10.1016/j.biomaterials.2017.02.029) (abstract)
Pressure compression of CdSe nanoparticles into luminescent nanowires, BS Li and KF Bian and XW Zhou and P Lu and S Liu and I Brener and M Sinclair and T Luk and H Schunk and L Alarid and PG Clem and ZW Wang and HY Fan, SCIENCE ADVANCES, 3, e1602916 (2017). (DOI: 10.1126/sciadv.1602916) (abstract)
Efficient Second-Harmonic Generation in Nanocrystalline Silicon Nanoparticles, SV Makarov and MI Petrov and U Zywietz and V Milichko and D Zuev and N Lopanitsyna and A Kuksin and I Mukhin and G Zograf and E Ubyivovk and DA Smirnova and S Starikov and BN Chichkov and YS Kivshar, NANO LETTERS, 17, 3047-3053 (2017). (DOI: 10.1021/acs.nanolett.7b00392) (abstract)
Significantly reduced thermal conductivity and enhanced thermoelectric properties of single- and bi-layer graphene nanomeshes with sub-10 nm neck-width, J Oh and H Yoo and J Choi and JY Kim and DS Lee and MJ Kim and JC Lee and WN Kim and JC Grossman and JH Park and SS Lee and H Kim and JG Son, NANO ENERGY, 35, 26-35 (2017). (DOI: 10.1016/j.nanoen.2017.03.019) (abstract)
Irradiation-induced topological transition in SiO2: Structural signature of networks' rigidity, B Wang and NMA Krishnan and YT Yu and MY Wang and Y Le Pape and G Sant and M Bauchy, JOURNAL OF NON- CRYSTALLINE SOLIDS, 463, 25-30 (2017). (DOI: 10.1016/j.jnoncrysol.2017.02.017) (abstract)
Study on interactions of an edge dislocation with vacancy-H complex by atomistic modelling, YX Zhu and ZH Li and MS Huang and HD Fan, INTERNATIONAL JOURNAL OF PLASTICITY, 92, 31-44 (2017). (DOI: 10.1016/j.ijplas.2017.03.003) (abstract)
Configuration Guidance Framework for Molecular Dynamics Simulations in Virtualized Clusters, J Han and C Kim and J Huh and GJ Jang and YR Choi, IEEE TRANSACTIONS ON SERVICES COMPUTING, 10, 366-380 (2017). (DOI: 10.1109/TSC.2015.2477835) (abstract)
An image based clump library for DEM simulations, JX Zheng and RD Hryciw, GRANULAR MATTER, 19, 26 (2017). (DOI: 10.1007/s10035-017-0713-x) (abstract)
Investigation on the interfacial mechanical properties of hybrid graphene-carbon nanotube/polymer nanocomposites, F Liu and N Hu and HM Ning and S Atobe and C Yan and YL Liu and LK Wu and XY Liu and SY Fu and CH Xu and YQ Li and JY Zhang and Y Wang and WD Li, CARBON, 115, 694-700 (2017). (DOI: 10.1016/j.carbon.2017.01.039) (abstract)
Electron contributions to the heat conduction across Au/graphene/Au interfaces, CW Zhang and WY Chen and Y Tao and WW Zhao and S Cai and CH Liu and ZH Ni and DY Xu and ZY Wei and JK Yang and KD Bi and YF Chen, CARBON, 115, 665-671 (2017). (DOI: 10.1016/j.carbon.2017.01.051) (abstract)
Reactive molecular dynamics and experimental study of graphene-cement composites: Structure, dynamics and reinforcement mechanisms, DS Hou and ZY Lu and XY Li and HY Ma and ZJ Li, CARBON, 115, 188-208 (2017). (DOI: 10.1016/j.carbon.2017.01.013) (abstract)
Thermal transport transport in graphene with defect and doping: Phonon modes analysis, SQ Hu and J Chen and N Yang and BW Li, CARBON, 116, 139-144 (2017). (DOI: 10.1016/j.carbon.2017.01.089) (abstract)
Lattice trapping and crack decohesion in graphene, FC Meng and C Chen and J Song, CARBON, 116, 33-39 (2017). (DOI: 10.1016/j.carbon.2017.01.091) (abstract)
Particle localization and hyperuniformity of polymer-grafted nanoparticle materials, A Chremos and JF Douglas, ANNALEN DER PHYSIK, 529, 1600342 (2017). (DOI: 10.1002/andp.201600342) (abstract)
Hydrogen Bond Lifetimes and Statistics of Aqueous Mono-, Di- and Tri- Ethylene Glycol, R Olsen and B Kvamme and T Kuznetsova, AICHE JOURNAL, 63, 1674-1689 (2017). (DOI: 10.1002/aic.15539) (abstract)
Temperature and orientation effects on the deformation mechanisms of alpha-Fe micropillars, AB Hagen and BD Snartland and C Thaulow, ACTA MATERIALIA, 129, 398-407 (2017). (DOI: 10.1016/j.actamat.2017.03.006) (abstract)
Reliability of Single Crystal Silver Nanowire-Based Systems: Stress Assisted Instabilities, R Ramachandramoorthy and YM Wang and A Aghaei and G Richter and W Cai and HD Espinosa, ACS NANO, 11, 4768-4776 (2017). (DOI: 10.1021/acsnano.7b01075) (abstract)
Study of Structure and Deformation Pathways in Ti-7Al Using Atomistic Simulations, Experiments, and Characterization, A Venkataraman and PA Shade and R Adebisi and S Sathish and AL Pilchak and GB Viswanathan and MC Brandes and MJ Mills and MD Sangid, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 48A, 2222-2236 (2017). (DOI: 10.1007/s11661-017-4024-y) (abstract)
Thermal Rectification of Silicene Nanosheets With Triangular Cavities by Molecular Dynamics Simulations, Y Feng and XG Liang, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 139, 052402 (2017). (DOI: 10.1115/1.4035015) (abstract)
Enhancement of Interfacial Thermal Conductance of SiC by Overlapped Carbon Nanotubes and Intertube Atoms, CC Deng and XX Yu and XM Huang and N Yang, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 139, 054504 (2017). (DOI: 10.1115/1.4035998) (abstract)
Effects of Mass Fluctuation on Thermal Transport Properties in Bulk Bi2Te3, B Huang and PC Zhai and XQ Yang and GD Li, JOURNAL OF ELECTRONIC MATERIALS, 46, 2797-2806 (2017). (DOI: 10.1007/s11664-016-4977-4) (abstract)
Atomistic-continuum hybrid simulations for compressible gas flow in a parallel nanochannel, WJ Zhou and ZQ Yu and ZZ Li and JJ Wei and WQ Tao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 108, 2100-2106 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.01.042) (abstract)
Motion of a lithium ion over a graphene-silicene channel: A computer model, OR Rakhmanova and AE Galashev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 91, 921-925 (2017). (DOI: 10.1134/S003602441705020X) (abstract)
Thermal buckling behavior of defective CNTs under pre-load: A molecular dynamics study, F Mehralian and YT Beni and Y Kiani, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 73, 30-35 (2017). (DOI: 10.1016/j.jmgm.2017.01.017) (abstract)
Interfacial free energy and stiffness of aluminum during rapid solidification, NT Brown and E Martinez and JM Qu, ACTA MATERIALIA, 129, 83-90 (2017). (DOI: 10.1016/j.actamat.2017.02.033) (abstract)
Ab initio based empirical potential applied to tungsten at high pressure, RC Ehemann and JW Nicklas and H Park and JW Wilkins, PHYSICAL REVIEW B, 95, 184101 (2017). (DOI: 10.1103/PhysRevB.95.184101) (abstract)
Primary Ion-Irradiation Damage of BCC-Iron Surfaces, AV Korchuganov and KP Zolnikov and DS Kryzhevich and SG Psakhie, RUSSIAN PHYSICS JOURNAL, 60, 170-174 (2017). (DOI: 10.1007/s11182-017-1056-0) (abstract)
Molecular dynamics simulations of strengthening due to silver precipitates in copper matrix, S Hocker and D Rapp and S Schmauder, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 254, 1600479 (2017). (DOI: 10.1002/pssb.201600479) (abstract)
Computer simulations on the mechanical behaviors of biphasic calcium phosphates, XT Ma and L Zhang and H Wu and XD Zhang and ML Yang, JOURNAL OF MOLECULAR MODELING, 23, 156 (2017). (DOI: 10.1007/s00894-017-3316-x) (abstract)
Effect of loading conditions on nucleation of nano void and failure of nanocrystalline aluminum: An atomistic investigation, SK Paul and S Kumar and S Tarafder, ENGINEERING FRACTURE MECHANICS, 176, 257-262 (2017). (DOI: 10.1016/j.engfracmech.2017.03.010) (abstract)
Joining cross-stacked carbon nanotube architecture with covalent bonding, R Li and WB Gong and QA He and QW Li and WB Lu and WJ Zhu, APPLIED PHYSICS LETTERS, 110, 183101 (2017). (DOI: 10.1063/1.4982788) (abstract)
Mechanical properties of single-walled carbon nanotubes: a comprehensive molecular dynamics study, H Yazdani and K Hatami and M Eftekhari, MATERIALS RESEARCH EXPRESS, 4, 055015 (2017). (DOI: 10.1088/2053-1591/aa7003) (abstract)
First-principles molecular dynamics modeling of UCl3 in LiCl-KCl eutectic, J Song and SP Shi and XJ Li and LM Yan, JOURNAL OF MOLECULAR LIQUIDS, 234, 279-286 (2017). (DOI: 10.1016/j.molliq.2017.03.099) (abstract)
Insights into the structure and dynamics at the hexadecane droplet- water interface in the presence of 1-alkanols as emulsifiers: Molecular dynamics studies, S Palchowdhury and BL Bhargava, JOURNAL OF MOLECULAR LIQUIDS, 234, 249-259 (2017). (DOI: 10.1016/j.molliq.2017.03.082) (abstract)
The neutrino opacity of neutron rich matter, PN Alcain and CO Dorso, NUCLEAR PHYSICS A, 961, 183-199 (2017). (DOI: 10.1016/j.nuclphysa.2017.02.011) (abstract)
Many-body dissipative particle dynamics modeling of fluid flow in fine- grained nanoporous shales, YD Xia and J Goral and H Huang and I Miskovic and P Meakin and M Deo, PHYSICS OF FLUIDS, 29, 056601 (2017). (DOI: 10.1063/1.4981136) (abstract)
Molecular dynamic simulation study of plasma etching L1(0) FePt media in embedded mask patterning (EMP) process, JX Zhu and P Quarterman and JP Wang, AIP ADVANCES, 7, 056507 (2017). (DOI: 10.1063/1.4977223) (abstract)
Chemical Interaction-Guided, Metal-Free Growth of Large-Area Hexagonal Boron Nitride on Silicon-Based Substrates, S Behura and P Nguyen and R Debbarma and SW Che and MR Seacrist and V Berry, ACS NANO, 11, 4985-4994 (2017). (DOI: 10.1021/acsnano.7b01666) (abstract)
Graphene Strained by Defects, JT Robinson and MK Zalalutdinov and CD Cress and JC Culbertson and AL Friedman and A Merrill and BJ Landi, ACS NANO, 11, 4745-4752 (2017). (DOI: 10.1021/acsnano.7b00923) (abstract)
Influence of Nanostructure on the Exciton Dynamics of Multichromophore Donor-Acceptor Block Copolymers, JL Xia and E Busby and SN Sanders and C Tung and A Cacciuto and MY Sfeir and LM Campos, ACS NANO, 11, 4593-4598 (2017). (DOI: 10.1021/acsnano.7b00056) (abstract)
Anharmonic Properties of Aluminum from Direct Free Energy Interpolation Method, ZG Zhao and JS Sun and XL Zhang and HF Yang and ZL Liu, COMMUNICATIONS IN THEORETICAL PHYSICS, 67, 590-594 (2017). (DOI: 10.1088/0253-6102/67/5/590) (abstract)
Na-Montmorillonite Edge Structure and Surface Complexes: An Atomistic Perspective, AG Newton and JY Lee and KD Kwon, MINERALS, 7, 78 (2017). (DOI: 10.3390/min7050078) (abstract)
Swelling and Tensile Properties of Tetra-Polyethylene glycol via Coarse-Grained Molecular Models, E Wang and F Escobedo, MACROMOLECULAR THEORY AND SIMULATIONS, 26, 1600098 (2017). (DOI: 10.1002/mats.201600098) (abstract)
Fluctuation microscopy analysis of amorphous silicon models, JM Gibson and MMJ Treacy, ULTRAMICROSCOPY, 176, 74-79 (2017). (DOI: 10.1016/j.ultramic.2017.01.013) (abstract)
Ion Hopping and Constrained Li Diffusion Pathways in the Superionic State of Antifluorite Li2O, A Annamareddy and J Eapen, ENTROPY, 19, 227 (2017). (DOI: 10.3390/e19050227) (abstract)
Optimal Faujasite structures for post combustion CO2 capture and separation in different swing adsorption processes, H Prats and D Bahamon and G Alonso and X Gimenez and P Gamallo and R Sayos, JOURNAL OF CO2 UTILIZATION, 19, 100-111 (2017). (DOI: 10.1016/j.jcou.2017.03.007) (abstract)
The Vibration of a Linear Carbon Chain in Carbon Nanotubes, DQ Ding and Y Zhao and SH Dong and PS Yu and LQ Wang and JH Zhao, MATERIALS, 10, 478 (2017). (DOI: 10.3390/ma10050478) (abstract)
Thermal Conductivity of Diamond/SiC Nano-Polycrystalline Composites and Phonon Scattering at Interfaces, HC Dong and B Wen and YW Zhang and R Melnik, ACS OMEGA, 2, 2344-2350 (2017). (DOI: 10.1021/acsomega.7b00476) (abstract)
Effect of conjugation on phase transitions in thermoresponsive polymers: an atomistic and coarse-grained simulation study, JE Condon and TB Martin and A Jayaraman, SOFT MATTER, 13, 2907-2918 (2017). (DOI: 10.1039/c6sm02874h) (abstract)
Interface engineering for a rational design of poison-free bimetallic CO oxidation catalysts, K Shin and L Zhang and H An and H Ha and M Yoo and HM Lee and G Henkelman and HY Kim, NANOSCALE, 9, 5244-5253 (2017). (DOI: 10.1039/c7nr01382e) (abstract)
Dissociation rates from single-molecule pulling experiments under large thermal fluctuations or large applied force, M Abkenar and TH Gray and A Zaccone, PHYSICAL REVIEW E, 95, 042413 (2017). (DOI: 10.1103/PhysRevE.95.042413) (abstract)
Delineating the role of ripples on the thermal expansion of 2D honeycomb materials: graphene, 2D h-BN and monolayer (ML)-MoS2, P Anees and MC Valsakumar and BK Panigrahi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 10518-10526 (2017). (DOI: 10.1039/c6cp08635g) (abstract)
Sodium-carboxylate contact ion pair formation induces stabilization of palmitic acid monolayers at high pH, EM Adams and BA Wellen and R Thiraux and SK Reddy and AS Vidalis and F Paesani and HC Allen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 10481-10490 (2017). (DOI: 10.1039/c7cp00167c) (abstract)
Interior-filled self-assemblies of tyrosyl bolaamphiphiles regulated by hydrogen bonds, J Kwak and SS Nam and J Cho and E Sim and SY Lee, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 10274-10281 (2017). (DOI: 10.1039/c6cp08863e) (abstract)
Nonequilibrium generalised Langevin equation for the calculation of heat transport properties in model 1D atomic chains coupled to two 3D thermal baths, H Ness and L Stella and CD Lorenz and L Kantorovich, JOURNAL OF CHEMICAL PHYSICS, 146, 164103 (2017). (DOI: 10.1063/1.4981816) (abstract)
Molecular dynamics simulation of nanobubble nucleation on rough surfaces, YW Liu and XR Zhang, JOURNAL OF CHEMICAL PHYSICS, 146, 164704 (2017). (DOI: 10.1063/1.4981788) (abstract)
Interatomic potential to study plastic deformation in tungsten-rhenium alloys, G Bonny and A Bakaev and D Terentyev and YA Mastrikov, JOURNAL OF APPLIED PHYSICS, 121, 165107 (2017). (DOI: 10.1063/1.4982361) (abstract)
Quantitative Modeling of MoS2-Solvent Interfaces: Predicting Contact Angles and Exfoliation Performance using Molecular Dynamics, V Sresht and AG Rajan and E Bordes and MS Strano and AAH Padua and D Blankschtein, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 9022-9031 (2017). (DOI: 10.1021/acs.jpcc.7b00484) (abstract)
Bond Polarizability Model for Sum Frequency Generation at the AI(2)O(3)(0001)-H2O Interface, M DelloStritto and J Sofo, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 3045-3055 (2017). (DOI: 10.1021/acs.jpca.7b00862) (abstract)
Thermodynamic Mechanism and Interfacial Structure of Kaolinite Intercalation and Surface Modification by Alkane Surfactants with Neutral and Ionic Head Groups, S Zhang and QF Liu and HF Cheng and F Gao and C Liu and BJ Teppen, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 8824-8831 (2017). (DOI: 10.1021/acs.jpcc.6b12919) (abstract)
Molecular Dynamics Study of Morphology of Doped PEDOT: From Solution to Dry Phase, JF Franco-Gonzalez and IV Zozoulenko, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 4299-4307 (2017). (DOI: 10.1021/acs.jpcb.7b01510) (abstract)
Insights on Water Dynamics in the Hygromorphic Phenomenon of Biopolymer Films, S Mathesan and A Rath and P Ghosh, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 4273-4282 (2017). (DOI: 10.1021/acs.jpcb.7b00980) (abstract)
Molecular Dynamics Simulation of Water Transport Mechanisms through Nanoporous Boron Nitride and Graphene Multilayers, M Shahbabaei and D Kim, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 4137-4144 (2017). (DOI: 10.1021/acs.jpcb.6b12757) (abstract)
Hydrogen Transfer in Energetic Materials from ReaxFF and DFT Calculations, OV Sergeev and AV Yanilkin, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 3019-3027 (2017). (DOI: 10.1021/acs.jpca.6b13088) (abstract)
Vibration-Induced Property Change in the Melting and Solidifying Process of Metallic Nanoparticles, YG Zheng and LQ Ding and HF Ye and Z Chen, NANOSCALE RESEARCH LETTERS, 12, 308 (2017). (DOI: 10.1186/s11671-017-2085-x) (abstract)
Experimental evidence of the Frenkel line in supercritical neon, C Prescher and YD Fomin and VB Prakapenka and J Stefanski and K Trachenko and VV Brazhkin, PHYSICAL REVIEW B, 95, 134114 (2017). (DOI: 10.1103/PhysRevB.95.134114) (abstract)
Anisotropy of Single-Crystal Silicon in Nanometric Cutting, ZG Wang and JX Chen and GL Wang and QS Bai and YC Liang, NANOSCALE RESEARCH LETTERS, 12, 300 (2017). (DOI: 10.1186/s11671-017-2046-4) (abstract)
Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods, B Kolb and LC Lentz and AM Kolpak, SCIENTIFIC REPORTS, 7, 1192 (2017). (DOI: 10.1038/s41598-017-01251-z) (abstract)
Combs and Bottlebrushes in a Melt, HY Liang and Z Cao and ZL Wang and SS Sheiko and AV Dobrynin, MACROMOLECULES, 50, 3430-3437 (2017). (DOI: 10.1021/acs.macromol.7b00364) (abstract)
Evolutionary Optimization of a Charge Transfer Ionic Potential Model for Ta/Ta-Oxide Heterointerfaces, K Sasikumar and B Narayanan and M Cherukara and A Kinaci and FG Sen and SK Gray and MKY Chan and SKRS Sankaranarayanan, CHEMISTRY OF MATERIALS, 29, 3603-3614 (2017). (DOI: 10.1021/acs.chemmater.7b00312) (abstract)
Novel Bimorphological Anisotropic Bulk Nanocomposite Materials with High Energy Products, XH Li and L Lou and WP Song and GW Huang and FC Hou and Q Zhang and HT Zhang and JW Xiao and B Wen and XY Zhang, ADVANCED MATERIALS, 29, 1606430 (2017). (DOI: 10.1002/adma.201606430) (abstract)
Molecular interactions insights underlying temperature-dependent structure of water molecules on TiO2 nanostructured film: A computational study using reactive and non-reactive force fields, A Bahramian, FLUID PHASE EQUILIBRIA, 438, 53-66 (2017). (DOI: 10.1016/j.fluid.2017.02.007) (abstract)
Physical Links: defining and detecting inter-chain entanglement, M Caraglio and CM Enzo and E Orlandini, SCIENTIFIC REPORTS, 7, 1156 (2017). (DOI: 10.1038/s41598-017-01200-w) (abstract)
Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface, R Freitas and T Frolov and M Asta, PHYSICAL REVIEW B, 95, 155444 (2017). (DOI: 10.1103/PhysRevB.95.155444) (abstract)
Size dependence of elastic mechanical properties of nanocrystalline aluminum, WW Xu and LP Davila, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 692, 90-94 (2017). (DOI: 10.1016/j.msea.2017.03.065) (abstract)
A salient effect of density on the dynamics of nonaqueous electrolytes, S Han, SCIENTIFIC REPORTS, 7, 46718 (2017). (DOI: 10.1038/srep46718) (abstract)
Improving Cellulose Dissolution in Ionic Liquids by Tuning the Size of the Ions: Impact of the Length of the Alkyl Chains in Tetraalkylammonium Carboxylate, XQ Meng and J Devemy and V Verney and A Gautier and P Husson and JM Andanson, CHEMSUSCHEM, 10, 1749-1760 (2017). (DOI: 10.1002/cssc.201601830) (abstract)
Liquid-crystal self-assembly of lipid membranes on solutions: A dissipative particle dynamic simulation study, XW Qiang and XH Wang and YY Ji and SB Li and LL He, POLYMER, 115, 1-11 (2017). (DOI: 10.1016/j.polymer.2017.03.021) (abstract)
Chemical states of 3d transition metal impurities in a liquid lead- bismuth eutectic analyzed using first principles calculations, JH Han and T Oda, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 9945-9956 (2017). (DOI: 10.1039/c7cp00575j) (abstract)
Plasticity resulted from phase transformation for monolayer molybdenum disulfide film during nanoindentation simulations, WD Wang and LL Li and CG Yang and RA Soler-Crespo and ZX Meng and ML Li and X Zhang and S Keten and HD Espinosa, NANOTECHNOLOGY, 28, 164005 (2017). (DOI: 10.1088/1361-6528/aa656a) (abstract)
Atomistic insight into the non-classical nucleation mechanism during solidification in Ni, GD Leines and R Drautz and J Rogal, JOURNAL OF CHEMICAL PHYSICS, 146, 154702 (2017). (DOI: 10.1063/1.4980082) (abstract)
Interdiffusion of small molecules into a glassy polymer film via coarse-grained molecular dynamics simulations, EQ Lin and XR You and RM Kriegel and RD Moffitt and RC Batra, POLYMER, 115, 273-284 (2017). (DOI: 10.1016/j.polymer.2017.03.052) (abstract)
Heterogeneity in polymer networks formed by a single copolymerization reaction: I. Gelation and pre-gel structure, DM Kroll and SG Croll, POLYMER, 115, 154-163 (2017). (DOI: 10.1016/j.polymer.2017.03.051) (abstract)
Tailoring single chain polymer nanoparticle thermo-mechanical behavior by cross-link density, S Bae and O Galant and CE Diesendruck and MN Silberstein, SOFT MATTER, 13, 2808-2816 (2017). (DOI: 10.1039/c7sm00360a) (abstract)
A stochastic method for asphaltene structure formulation from experimental data: avoidance of implausible structures, J De Leon and AM Velasquez and BA Hoyos, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 9934-9944 (2017). (DOI: 10.1039/c6cp06380b) (abstract)
Nucleation and growth of 2D covalent organic frameworks: polymerization and crystallization of COF monomers, BT Koo and RF Heden and P Clancy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 9745-9754 (2017). (DOI: 10.1039/c6cp08449d) (abstract)
The structural and organic magnetoresistance response of poly(9-vinyl carbazole) using low applied magnetic fields and magnetic nanoparticle addition, M Romero and R Faccio and MA Tumelero and AA Pasa and AW Mombru, JOURNAL OF MATERIALS CHEMISTRY C, 5, 3779-3787 (2017). (DOI: 10.1039/c7tc00058h) (abstract)
A microscopic mechanism of dielectric breakdown in SiO2 films: An insight from multi-scale modeling, A Padovani and DZ Gao and AL Shluger and L Larcher, JOURNAL OF APPLIED PHYSICS, 121, 155101 (2017). (DOI: 10.1063/1.4979915) (abstract)
Thermal conductivity calculation of nano-suspensions using Green-Kubo relations with reduced artificial correlations, MG Muraleedharan and DS Sundaram and A Henry and V Yang, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 155302 (2017). (DOI: 10.1088/1361-648X/aa5f08) (abstract)
Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended- System Adaptive Biasing Force Method, A Lesage and T Lelievre and G Stoltz and J Henin, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 3676-3685 (2017). (DOI: 10.1021/acs.jpcb.6b10055) (abstract)
Protein Folding and Structure Prediction from the Ground Up II: AAWSEM for alpha/beta Proteins, MC Chen and XC Lin and W Lu and JN Onuchic and PG Wolynes, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 3473-3482 (2017). (DOI: 10.1021/acs.jpcb.6b09347) (abstract)
Molecular Dynamics Simulations of Graphene/Polyethylene and Its Tensile Properties, SH Chen and Q Lv and JC Guo and ZK Wang and SQ Sun and SQ Hu, ACTA POLYMERICA SINICA, 716-726 (2017). (DOI: 10.11777/j.issn1000-3304.2017.16201) (abstract)
Atom size electron vortex beams with selectable orbital angular momentum, D Pohl and S Schneider and P Zeiger and J Rusz and P Tiemeijer and S Lazar and K Nielsch and B Rellinghaus, SCIENTIFIC REPORTS, 7, 934 (2017). (DOI: 10.1038/s41598-017-01077-9) (abstract)
Thermostat Influence on the Structural Development and Material Removal during Abrasion of Nanocrystalline Ferrite, SJ Eder and U Cihak-Bayr and D Bianchi and G Feldbauer and G Betz, ACS APPLIED MATERIALS & INTERFACES, 9, 13713-13725 (2017). (DOI: 10.1021/acsami.7b01237) (abstract)
The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials, M Witman and SL Ling and S Jawahery and PG Boyd and M Haranczyk and B Slater and B Smit, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 5547-5557 (2017). (DOI: 10.1021/jacs.7b01688) (abstract)
How square ice helps lubrication, AS de Wijn and LGM Pettersson, PHYSICAL REVIEW B, 95, 165433 (2017). (DOI: 10.1103/PhysRevB.95.165433) (abstract)
Facilitated dissociation of transcription factors from single DNA binding sites, RI Kamar and EJ Banigan and A Erbas and RD Giuntoli and MO de la Cruz and RC Johnson and JF Marko, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, E3251-E3257 (2017). (DOI: 10.1073/pnas.1701884114) (abstract)
Complexation of Polyelectrolytes with Hydrophobic Drug Molecules in Salt-Free Solution: Theory and Simulations, QL Lei and K Hadinoto and R Ni, LANGMUIR, 33, 3900-3909 (2017). (DOI: 10.1021/acs.langmuir.7b00526) (abstract)
Thermophoretic transport of ionic liquid droplets in carbon nanotubes, R Rajegowda and SK Kannam and R Hartkamp and SP Sathian, NANOTECHNOLOGY, 28, 155401 (2017). (DOI: 10.1088/1361-6528/aa6290) (abstract)
Surface Structure and Stability of Partially Hydroxylated Silica Surfaces, JM Rimsza and RE Jones and LJ Criscenti, LANGMUIR, 33, 3882-3891 (2017). (DOI: 10.1021/acs.langmuir.7b00041) (abstract)
Rotation-excited perfect oscillation of a tri-walled nanotube-based oscillator at ultralow temperature, K Cai and XN Zhang and J Shi and QH Qin, NANOTECHNOLOGY, 28, 155701 (2017). (DOI: 10.1088/1361-6528/aa622d) (abstract)
Atomic-scale dynamics of edge dislocations in Ni and concentrated solid solution NiFe alloys, SJ Zhao and YN Osetsky and YW Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 701, 1003-1008 (2017). (DOI: 10.1016/j.jallcom.2017.01.165) (abstract)
Effects of Defects on Hydrogen Diffusion in NbC, I Salehinia and I Mastorakos and HM Zbib, APPLIED SURFACE SCIENCE, 401, 198-205 (2017). (DOI: 10.1016/j.apsusc.2016.12.248) (abstract)
Meshless microscale simulation of wear mechanisms in scratch testing, M Varga and S Leroch and SJ Eder and MR Ripoll, WEAR, 376, 1122-1129 (2017). (DOI: 10.1016/j.wear.2016.11.023) (abstract)
Strained graphitic carbon nitride for hydrogen purification, SW de Silva and A Du and W Senadeera and Y Gu, JOURNAL OF MEMBRANE SCIENCE, 528, 201-205 (2017). (DOI: 10.1016/j.memsci.2017.01.034) (abstract)
Atomic simulation of thermal fluctuation (ripples) in constrained single-layer MoS2 membranes, ML Li and JY Hu and YL Wan and HL Huang and J Luo and WD Wang, COMPUTATIONAL MATERIALS SCIENCE, 131, 286-292 (2017). (DOI: 10.1016/j.commatsci.2017.02.008) (abstract)
Atomistic mechanisms of Si chemical mechanical polishing in aqueous H2O2: ReaxFF reactive molecular dynamics simulations, JL Wen and TB Ma and WW Zhang and ACT van Duin and XC Lu, COMPUTATIONAL MATERIALS SCIENCE, 131, 230-238 (2017). (DOI: 10.1016/j.commatsci.2017.02.005) (abstract)
Tilt grain boundaries energy and structure in NiTi alloys, F Yazdandoost and R Mirzaeifar, COMPUTATIONAL MATERIALS SCIENCE, 131, 108-119 (2017). (DOI: 10.1016/j.commatsci.2017.01.027) (abstract)
Transport of salty water through graphene bilayer in an electric field: A molecular dynamics study, H Zhang and B Liu and MS Wu and K Zhou and AWK Law, COMPUTATIONAL MATERIALS SCIENCE, 131, 100-107 (2017). (DOI: 10.1016/j.commatsci.2017.01.039) (abstract)
Molecular dynamics based study of an irradiated single crystal of niobium, A Parashar and D Singh, COMPUTATIONAL MATERIALS SCIENCE, 131, 48-54 (2017). (DOI: 10.1016/j.commatsci.2017.01.028) (abstract)
Effect of grain boundaries on texture formation during dynamic recrystallization of magnesium alloys, CD Barrett and A Imandoust and AL Oppedal and K Inal and MA Tschopp and H El Kadiri, ACTA MATERIALIA, 128, 270-283 (2017). (DOI: 10.1016/j.actamat.2017.01.063) (abstract)
Plastic deformation of Cu single crystals containing an elliptic cylindrical void, SZ Xu and YQ Su and DK Chen and LL Li, MATERIALS LETTERS, 193, 283-287 (2017). (DOI: 10.1016/j.matlet.2017.02.005) (abstract)
Deformation and plastic coordination in WC-Co composite - Molecular dynamics simulation of nanoindentation, Q Feng and XY Song and HX Xie and HB Wang and XM Liu and FX Yin, MATERIALS & DESIGN, 120, 193-203 (2017). (DOI: 10.1016/j.matdes.2017.02.010) (abstract)
Reducing the effects of compressibility in DPD-based blood flow simulations through severe stenotic microchannels, C Gao and P Zhang and G Marom and YF Deng and D Bluestein, JOURNAL OF COMPUTATIONAL PHYSICS, 335, 812-827 (2017). (DOI: 10.1016/j.jcp.2017.01.062) (abstract)
A theoretical study of elastic anisotropy and thermal conductivity for TATB under pressure, H Fan and Y Long and L Ding and J Chen and FD Nie, COMPUTATIONAL MATERIALS SCIENCE, 131, 321-332 (2017). (DOI: 10.1016/j.commatsci.2017.01.020) (abstract)
Fracture behavior of hydrogen-functionalized silicene nanosheets by molecular dynamics simulations, S Rouhi, COMPUTATIONAL MATERIALS SCIENCE, 131, 275-285 (2017). (DOI: 10.1016/j.commatsci.2017.02.007) (abstract)
Tensile mechanical properties study of SiC/graphene composites based on molecular dynamics, JM Zhan and XH Yao and WH Li and XQ Zhang, COMPUTATIONAL MATERIALS SCIENCE, 131, 266-274 (2017). (DOI: 10.1016/j.commatsci.2017.02.006) (abstract)
Investigation of crack propagation and existing notch on the mechanical response of polycrystalline hexagonal boron-nitride nanosheets, R Abadi and RP Uma and M Izadifar and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 131, 86-99 (2017). (DOI: 10.1016/j.commatsci.2016.12.046) (abstract)
Investigations of shock-induced deformation and dislocation mechanism by a multiscale discrete dislocation plasticity model, JQ Hu and ZL Liu and KG Chen and Z Zhuang, COMPUTATIONAL MATERIALS SCIENCE, 131, 78-85 (2017). (DOI: 10.1016/j.commatsci.2017.01.035) (abstract)
Spatial variation of short-range order in amorphous intergranular complexions, ZL Pan and TJ Rupert, COMPUTATIONAL MATERIALS SCIENCE, 131, 62-68 (2017). (DOI: 10.1016/j.commatsci.2017.01.033) (abstract)
Interaction between phase transformations and dislocations at incipient plasticity of monocrystalline silicon under nanoindentation, JJ Zhang and JG Zhang and ZF Wang and A Hartmaier and YD Yan and T Sun, COMPUTATIONAL MATERIALS SCIENCE, 131, 55-61 (2017). (DOI: 10.1016/j.commatsci.2017.01.043) (abstract)
The role of interface in uniaxial tensile process of nano-scale bilayer Cu/Ni, G Chen and CJ Wang and P Zhang, COMPUTATIONAL MATERIALS SCIENCE, 131, 21-27 (2017). (DOI: 10.1016/j.commatsci.2017.01.036) (abstract)
Nonequilibrium molecular dynamics simulation of a dense confined nanofluid: Wall-nanoparticle interaction effects, C Paredes-Arroyo and R Guzman, COMPUTATIONAL MATERIALS SCIENCE, 131, 11-20 (2017). (DOI: 10.1016/j.commatsci.2017.01.018) (abstract)
Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr, SJ Zhao and Y Osetsky and YW Zhang, ACTA MATERIALIA, 128, 391-399 (2017). (DOI: 10.1016/j.actamat.2017.01.056) (abstract)
The effects of confined core volume on the mechanical behavior of Al/a-Si core-shell nanostructures, RA Fleming and M Zou, ACTA MATERIALIA, 128, 149-159 (2017). (DOI: 10.1016/j.actamat.2017.02.009) (abstract)
Dislocation cross-slip in fcc solid solution alloys, WG Nohring and WA Curtin, ACTA MATERIALIA, 128, 135-148 (2017). (DOI: 10.1016/j.actamat.2017.02.027) (abstract)
Temperature of maximum density and excess properties of short-chain alcohol aqueous solutions: A simplified model simulation study, AP Furlan and E Lomba and MC Barbosa, JOURNAL OF CHEMICAL PHYSICS, 146, 144503 (2017). (DOI: 10.1063/1.4979806) (abstract)
Solution of an elusive pigment crystal structure from a thin film: a combined X-ray diffraction and computational study, AOF Jones and C Rothel and R Lassnig and ON Bedoya-Martinez and P Christian and I Salzmann and B Kunert and A Winkler and R Resel, CRYSTENGCOMM, 19, 1902-1911 (2017). (DOI: 10.1039/c7ce00227k) (abstract)
The role of ion-water interactions in determining the Soret coefficient of LiCl aqueous solutions, S Di Lecce and T Albrecht and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 9575-9583 (2017). (DOI: 10.1039/c7cp01241a) (abstract)
Anomalous sound attenuation in Voronoi liquid, C Ruscher and AN Semenov and J Baschnagel and J Farago, JOURNAL OF CHEMICAL PHYSICS, 146, 144502 (2017). (DOI: 10.1063/1.4979720) (abstract)
The mechanical and thermal responses of colliding oxide-coated aluminum nanoparticles, B Ma and F Zhao and XL Cheng and F Miao and JD Zhang, JOURNAL OF APPLIED PHYSICS, 121, 145108 (2017). (DOI: 10.1063/1.4980118) (abstract)
Effect of composition and pressure on the shear strength of sodium silicate glasses: An atomic scale simulation study, G Molnar and P Ganster and A Tanguy, PHYSICAL REVIEW E, 95, 043001 (2017). (DOI: 10.1103/PhysRevE.95.043001) (abstract)
Insights on Amorphization of Lithium Aluminate from Atomistic Simulation, W Setyawan and DJ Senor and R Devanathan, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 7635-7642 (2017). (DOI: 10.1021/acs.jpcc.6b12562) (abstract)
Molecular Dynamics Studies on Liquid/Vapor Interface Properties and Structures of 1-Ethyl-3-methylimidazoliunn Dimethylphosphate-Water, TY Li and ZC Zhao and XD Zhang and XC Sun, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 3087-3098 (2017). (DOI: 10.1021/acs.jpcb.7b00231) (abstract)
Thermodynamic state variables in quasiequilibrium ultracold neutral plasma, SK Tiwari and NR Shaffer and SD Baalrud, PHYSICAL REVIEW E, 95, 043204 (2017). (DOI: 10.1103/PhysRevE.95.043204) (abstract)
Buckling of Carbon Honeycombs: A New Mechanism for Molecular Mass Transportation, J Zhang and CY Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 8196-8203 (2017). (DOI: 10.1021/acs.jpcc.7b00716) (abstract)
Separation of Ethanol and Water Using Graphene and Hexagonal Boron Nitride Slit Pores: A Molecular Dynamics Study, A Kommu and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 7867-7880 (2017). (DOI: 10.1021/acs.jpcc.7b00172) (abstract)
Quantifying the Mechanisms of Site-Specific Ion Exchange at an Inhomogeneously Charged Surface: Case of Cs+/K+ on Hydrated Muscovite Mica, N Loganathan and AG Kalinichev, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 7829-7836 (2017). (DOI: 10.1021/acs.jpcc.6b13108) (abstract)
Reactive Molecular Simulation of the Damage Mitigation Efficacy of POSS-, Graphene-, and Carbon Nanotube-Loaded Polyimide Coatings Exposed to Atomic Oxygen Bombardment, F Rahmani and S Nouranian and XB Li and A Al-Ostaz, ACS APPLIED MATERIALS & INTERFACES, 9, 12802-12811 (2017). (DOI: 10.1021/acsami.7b02032) (abstract)
Interdigitation between Triglycerides and Lipids Modulates Surface Properties of Lipid Droplets, A Bacle and R Gautier and CL Jackson and PFJ Fuchs and S Vanni, BIOPHYSICAL JOURNAL, 112, 1417-1430 (2017). (DOI: 10.1016/j.bpj.2017.02.032) (abstract)
A Molecular View of the Dynamics of dsDNA Packing Inside Viral Capsids in the Presence of Ions, A Cordoba and DM Hinckley and J Lequieu and JJ de Pablo, BIOPHYSICAL JOURNAL, 112, 1302-1315 (2017). (DOI: 10.1016/j.bpj.2017.02.015) (abstract)
Pore translocation of knotted DNA rings, A Suma and C Micheletti, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, E2991-E2997 (2017). (DOI: 10.1073/pnas.1701321114) (abstract)
Adsorption energy as a metric for wettability at the nanoscale, R Giro and PW Bryant and M Engel and RF Neumann and MB Steiner, SCIENTIFIC REPORTS, 7, 46317 (2017). (DOI: 10.1038/srep46317) (abstract)
Measuring the Glass Transition Temperature of Conjugated Polymer Films with Ultraviolet-Visible Spectroscopy, SE Root and MA Alkhadra and D Rodriquez and AD Printz and DJ Lipomi, CHEMISTRY OF MATERIALS, 29, 2646-2654 (2017). (DOI: 10.1021/acs.chemmater.7b00242) (abstract)
Spreading Kinetics of Ultrathin Liquid Films Using Molecular Dynamics, BA Noble and CM Mate and B Raeymaekers, LANGMUIR, 33, 3476-3483 (2017). (DOI: 10.1021/acs.langmuir.7b00334) (abstract)
Numerical determination of shear stress relaxation modulus of polymer glasses, I Kriuchevskyi and JP Wittmer and O Benzerara and H Meyer and J Baschnagel, EUROPEAN PHYSICAL JOURNAL E, 40, 43 (2017). (DOI: 10.1140/epje/i2017-11535-3) (abstract)
Robust rotation of rotor in a thermally driven nanomotor, K Cai and JZ Yu and J Shi and QH Qin, SCIENTIFIC REPORTS, 7, 46159 (2017). (DOI: 10.1038/srep46159) (abstract)
Using adaptive runtime filtering to support an event-based performance analysis, J Stolle and M Wagner and J Doleschal and F Schmitt and H Brunst, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 29, e4094 (2017). (DOI: 10.1002/cpe.4094) (abstract)
Effects of temperature and pressure on the nucleation and growth of silver clusters from supersaturated vapor: A molecular dynamics analysis, Q Wang and H Xie and YS Chen and C Liu, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 31, 1750057 (2017). (DOI: 10.1142/S0217979217500576) (abstract)
Fickian yet non-Gaussian behaviour: A dominant role of the intermittent dynamics, S Acharya and UK Nandi and SM Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 146, 134504 (2017). (DOI: 10.1063/1.4979338) (abstract)
Molecular dynamics modeling of PPTA crystallite mechanical properties in the presence of defects, B Mercer and E Zywicz and P Papadopoulos, POLYMER, 114, 329-347 (2017). (DOI: 10.1016/j.polymer.2017.03.012) (abstract)
Pegylated and folic acid functionalized carbon nanotubes as pH controlled carriers of doxorubicin. Molecular dynamics analysis of the stability and drug release mechanism, P Wolski and K Nieszporek and T Panczyk, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 9300-9312 (2017). (DOI: 10.1039/c7cp00702g) (abstract)
Size and shape effects on the thermodynamic properties of nanoscale volumes of water, BA Strom and JM Simon and SK Schnell and S Kjelstrup and JY He and D Bedeaux, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 9016-9027 (2017). (DOI: 10.1039/c7cp00874k) (abstract)
Superheating of monolayer ice in graphene nanocapillaries, YB Zhu and FC Wang and HA Wu, JOURNAL OF CHEMICAL PHYSICS, 146, 134703 (2017). (DOI: 10.1063/1.4979478) (abstract)
Marginally compact hyperbranched polymer trees, M Dolgushev and JP Wittmer and A Johner and O Benzerara and H Meyer and J Baschnagel, SOFT MATTER, 13, 2499-2512 (2017). (DOI: 10.1039/c7sm00243b) (abstract)
Atomistic simulation study of deformation twinning of nanocrystalline body-centered cubic Mo, XF Tian and D Li and Y Yu and ZJ You and TY Li and LQ Ge, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 690, 277-282 (2017). (DOI: 10.1016/j.msea.2017.02.105) (abstract)
Cage Size and Jump Precursors in Glass-Forming Liquids: Experiment and Simulations, R Pastore and G Pesce and A Sasso and MP Ciamarra, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 1562-1568 (2017). (DOI: 10.1021/acs.jpclett.7b00187) (abstract)
Phenolic Polymer Solvation in Water and Ethylene Glycol, II: Ab Initio Computations, CW Bauschlicher and EW Bucholz and JB Haskins and JD Monk and JW Lawson, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 2852-2863 (2017). (DOI: 10.1021/acs.jpcb.7b00327) (abstract)
Phenolic Polymer Solvation in Water and Ethylene Glycol, I: Molecular Dynamics Simulations, EW Bucholz and JB Haskins and JD Monk and CW Bauschlicher and JW Lawson, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 2839-2851 (2017). (DOI: 10.1021/acs.jpcb.7b00326) (abstract)
Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations, MI Velasco and MB Franzoni and EA Franceschini and EG Solveyra and D Scherlis and RH Acosta and GJAA Soler-Illia, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 7533-7541 (2017). (DOI: 10.1021/acs.jpcc.6b12511) (abstract)
Molecular Reactive Force-Field Simulations on the Carbon Nanocavities from Methane Pyrolysis, XG Xue and LY Meng and Y Ma and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 7502-7513 (2017). (DOI: 10.1021/acs.jpcc.7b00294) (abstract)
Molecular Modeling of Microporous Structures of Carbide-Derived Carbon- Based Supercapacitors, S Schweizer and R Meissner and M Amkreutz and K Thiel and P Schiffels and J Landwehr and BJM Etzold and JR Hill, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 7221-7231 (2017). (DOI: 10.1021/acs.jpcc.6b12774) (abstract)
Effect of Hydrophobic Core Topology and Composition on the Structure and Kinetics of Star Polymers: A Molecular Dynamics Study, AC Carr and LE Felberg and VA Piunova and JE Rice and T Head-Gordon and WC Swope, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 2902-2918 (2017). (DOI: 10.1021/acs.jpcb.7b00865) (abstract)
Molecular Dynamics Study of the Bulk and Interface Properties of Frother and Oil with Saltwater and Air, L Chong and YC Lai and M Gray and Y Soong and F Shi and YH Duan, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 2788-2796 (2017). (DOI: 10.1021/acs.jpcb.6b13040) (abstract)
Interplay between Conformational Heterogeneity and Hydration in the Folding Landscape of a Designed Three-Helix Bundle, GS Custer and P Das and S Matysiak, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 2731-2738 (2017). (DOI: 10.1021/acs.jpcb.6b12286) (abstract)
Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion, YAP Sirkin and MH Factorovich and V Molinero and DA Scherlis, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 2597-2602 (2017). (DOI: 10.1021/acs.jpca.7b00642) (abstract)
Discrete multi-physics: A mesh-free model of blood flow in flexible biological valve including solid aggregate formation, M Ariane and MH Allouche and M Bussone and F Giacosa and F Bernard and M Barigou and A Alexiadis, PLOS ONE, 12, e0174795 (2017). (DOI: 10.1371/journal.pone.0174795) (abstract)
Effects of defects on thermoelectric properties of carbon nanotubes, M Ohnishi and T Shiga and J Shiomi, PHYSICAL REVIEW B, 95, 155405 (2017). (DOI: 10.1103/PhysRevB.95.155405) (abstract)
Characterization of Composition-Dependent Maxwell-Stefan Diffusivities in Mixtures of Polydimethylsiloxane, Nerve Agent VX, and Methanol, SA Bringuier and MJ Varady and TP Pearl and BA Mantooth, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 56, 3713-3725 (2017). (DOI: 10.1021/acs.iecr.7b00159) (abstract)
Design Rules for Enhanced Interfacial Shear Response in Functionalized Carbon Fiber Epoxy Composites, B Demir and LC Henderson and TR Walsh, ACS APPLIED MATERIALS & INTERFACES, 9, 11846-11857 (2017). (DOI: 10.1021/acsami.6b16041) (abstract)
Effect of Hydrodynamic Interactions on the Lifetime of Colloidal Bonds, C Ness and A Zaccone, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 56, 3726-3732 (2017). (DOI: 10.1021/acs.iecr.7b00337) (abstract)
Direct Observation of Percolation in the Yielding Transition of Colloidal Glasses, A Ghosh and Z Budrikis and V Chikkadi and AL Sellerio and S Zapperi and P Schall, PHYSICAL REVIEW LETTERS, 118, 148001 (2017). (DOI: 10.1103/PhysRevLett.118.148001) (abstract)
Thermodynamic scaling of relaxation: insights from anharmonic elasticity, S Bernini and F Puosi and D Leporini, JOURNAL OF PHYSICS- CONDENSED MATTER, 29, 135101 (2017). (DOI: 10.1088/1361-648X/aa5a7e) (abstract)
Supersonic thermal excitation-induced shock wave in black phosphorene, JG Chen and SD Chen and Y Gao, PHYSICAL REVIEW B, 95, 134301 (2017). (DOI: 10.1103/PhysRevB.95.134301) (abstract)
Molecular dynamics simulations of tension-compression asymmetry in nanocrystalline copper, K Zhou and SF Shao and YJ Yao, PHYSICS LETTERS A, 381, 1163-1168 (2017). (DOI: 10.1016/j.physleta.2017.01.027) (abstract)
Computational molecular dynamics study of heteroepitaxial growth patterns comparing Cu/Ni and Pt/Ni on Ni(111) and Ni(100), K Haug and B Nguyen, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 253 (2017). (abstract)
Effects of surface wettability, roughness and moving wall velocity on the Couette flow in nano-channel using multi-scale hybrid method, M Jeong and Y Kim and WJ Zhou and WQ Tao and MY Ha, COMPUTERS & FLUIDS, 147, 1-11 (2017). (DOI: 10.1016/j.compfluid.2017.01.021) (abstract)
Simulating the superheating of nanomaterials due to latent heat release in surface reconstruction, A Singh and EB Tadmor, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 107, 792-804 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2016.11.070) (abstract)
Impacts of potential models on calculating the thermal conductivity of graphene using non-equilibrium molecular dynamics simulations, C Si and XD Wang and Z Fan and ZH Feng and BY Cao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 107, 450-460 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2016.11.065) (abstract)
Understanding thermal conductance across multi-wall carbon nanotube contacts: Role of nanotube curvature, V Varshney and J Lee and DY Li and JS Brown and BL Farmer and AA Voevodin and AK Roy, CARBON, 114, 15-22 (2017). (DOI: 10.1016/j.carbon.2016.11.056) (abstract)
Direct anharmonic correction method by molecular dynamics, ZL Liu and R Li and XL Zhang and N Qu and LC Cai, COMPUTER PHYSICS COMMUNICATIONS, 213, 122-129 (2017). (DOI: 10.1016/j.cpc.2016.12.017) (abstract)
Design and function of biomimetic multilayer water purification membranes, SJ Ling and Z Qin and WW Huang and SF Cao and DL Kaplan and MJ Buehler, SCIENCE ADVANCES, 3, e1601939 (2017). (DOI: 10.1126/sciadv.1601939) (abstract)
On the Possibility of Soft Matter Nanostructure Formation Based on Mesoporous Aluminum Hydroxide. Prospects for Biomedical Applications, AS Lozhkomoev and MI Lerner and AA Tsukanov and SO Kazantsev and OV Bakina and SG Psakhie, PHYSICAL MESOMECHANICS, 20, 134-141 (2017). (DOI: 10.1134/S1029959917020035) (abstract)
Segregation formation, thermal and electronic properties of ternary cubic CdZnTe clusters: MD simulations and DFT calculations, M Kurban and S Erkoc, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 88, 243-251 (2017). (DOI: 10.1016/j.physe.2017.01.017) (abstract)
Mechanical properties of copper octet-truss nanolattices, ZZ He and FC Wang and YB Zhu and HA Wu and HS Park, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 101, 133-149 (2017). (DOI: 10.1016/j.jmps.2017.01.019) (abstract)
Nanoindentation of ZrO2 and ZrO2/Zr systems by molecular dynamics simulation, ZZ Lu and A Chernatynskiy and MJ Noordhoek and SB Sinnott and SR Phillpot, JOURNAL OF NUCLEAR MATERIALS, 486, 250-266 (2017). (DOI: 10.1016/j.jnucmat.2017.01.022) (abstract)
Migration and nucleation of helium atoms at (110) twist grain boundaries in tungsten, YX Feng and JX Shang and GH Lu, JOURNAL OF NUCLEAR MATERIALS, 487, 200-209 (2017). (DOI: 10.1016/j.jnucmat.2017.01.045) (abstract)
Strong trapping and slow diffusion of helium in a tungsten grain boundary, XX Wang and LL Niu and SQ Wang, JOURNAL OF NUCLEAR MATERIALS, 487, 158-166 (2017). (DOI: 10.1016/j.jnucmat.2017.02.010) (abstract)
Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerization, J Muscatello and EA Muller and AA Mostofi and AP Sutton, JOURNAL OF MEMBRANE SCIENCE, 527, 180-190 (2017). (DOI: 10.1016/j.memsci.2016.11.024) (abstract)
Morphology and mechanical properties of nanocrystalline Cu/Ag alloy, A Li and I Szlufarska, JOURNAL OF MATERIALS SCIENCE, 52, 4555-4567 (2017). (DOI: 10.1007/s10853-016-0700-3) (abstract)
Graphene-like monolayer low-buckled honeycomb germanium film, YZ He and HB Luo and H Li and YW Sui and FX Wei and QK Meng and WM Yang and JQ Qi, JOURNAL OF CRYSTAL GROWTH, 463, 187-193 (2017). (DOI: 10.1016/j.jcrysgro.2017.02.022) (abstract)
Error correction in multi-fidelity molecular dynamics simulations using functional uncertainty quantification, ST Reeve and A Strachan, JOURNAL OF COMPUTATIONAL PHYSICS, 334, 207-220 (2017). (DOI: 10.1016/j.jcp.2016.12.039) (abstract)
Generalized interfacial fault energies, CD Barrett and H El Kadiri and R Moser, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 110, 106-112 (2017). (DOI: 10.1016/j.ijsolstr.2017.01.036) (abstract)
ReaxFF study on nitrogen-transfer mechanism in the oxidation process of lignite, YY Li and GY Li and H Zhang and LP Wang and AQ Li and YH Liang, FUEL, 193, 331-342 (2017). (DOI: 10.1016/j.fuel.2016.12.081) (abstract)
Enhancement of fracture toughness of graphene via crack bridging with stone-thrower-wales defects, G Rajasekaran and A Parashar, DIAMOND AND RELATED MATERIALS, 74, 90-99 (2017). (DOI: 10.1016/j.diamond.2017.02.015) (abstract)
Partition of the contact force network obtained in discrete element simulations of element tests, X Huang and C O'Sullivan and KJ Hanley and CY Kwok, COMPUTATIONAL PARTICLE MECHANICS, 4, 145-152 (2017). (DOI: 10.1007/s40571-015-0095-y) (abstract)
Atomistic description of coupled thermal-mechanical stresses on a gold/HOPG nanocontact, G Brunetto and A Martini, COMPUTATIONAL MATERIALS SCIENCE, 130, 165-171 (2017). (DOI: 10.1016/j.commatsci.2016.12.027) (abstract)
Molecular dynamics simulation of AlN thin films under nanoindentation, HG Xiang and HT Li and T Fu and YB Zhao and C Huang and G Zhang and XH Peng, CERAMICS INTERNATIONAL, 43, 4068-4075 (2017). (DOI: 10.1016/j.ceramint.2016.11.218) (abstract)
Atomistic simulation of the thermal conductivity in amorphous SiO2 matrix/Ge nanocrystal composites, VV Kuryliuk and OA Korotchenkov, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 88, 228-236 (2017). (DOI: 10.1016/j.physe.2017.01.021) (abstract)
Formation of a disordered region at the grain boundary during migration with He atoms, SY Hu and Y Yu and WS Yuan and YH Wang and XL Shu and GD Lu, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 60, 047021 (2017). (DOI: 10.1007/s11433-016-0424-9) (abstract)
Slip-activated surface creep with room-temperature super-elongation in metallic nanocrystals, L Zhong and F Sansoz and Y He and CM Wang and Z Zhang and SX Mao, NATURE MATERIALS, 16, 439-+ (2017). (DOI: 10.1038/NMAT4813) (abstract)
A molecular dynamic simulation on the factors influencing the fluidity of molten coke ash during alkalization with K(2)0 and Na(2)0, KJ Li and R Khanna and M Bouhadja and JL Zhang and ZJ Liu and BX Su and TJ Yang and V Sahajwall and CV Singh and M Barati, CHEMICAL ENGINEERING JOURNAL, 313, 1184-1193 (2017). (DOI: 10.1016/j.cej.2016.11.011) (abstract)
Thermodynamic Modeling of Ag-Ni System Combining Experiments and Molecular Dynamic Simulation, VB Rajkumar and SW Chen, JOURNAL OF ELECTRONIC MATERIALS, 46, 2282-2289 (2017). (DOI: 10.1007/s11664-016-5246-2) (abstract)
Modeling electrokinetic flows by consistent implicit incompressible smoothed particle hydrodynamics, WX Pan and K Kim and M Perego and AM Tartakovsky and ML Parks, JOURNAL OF COMPUTATIONAL PHYSICS, 334, 125-144 (2017). (DOI: 10.1016/J.Jcp.2016.12.042) (abstract)
AGGREGATES: Finding Structures in Simulation Results of Solutions, CES Bernardes, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 753-765 (2017). (DOI: 10.1002/jcc.24735) (abstract)
An atomistic insight into the fracture behavior of bicrystal aluminum containing twist grain boundaries, S Chandra and NN Kumar and MK Samal and VM Chavan and S Raghunathan, COMPUTATIONAL MATERIALS SCIENCE, 130, 268-281 (2017). (DOI: 10.1016/j.commatsci.2017.01.023) (abstract)
Modeling material interfaces with hybrid adhesion method, NT Brown and JM Qu and E Martinez, COMPUTATIONAL MATERIALS SCIENCE, 130, 204-213 (2017). (DOI: 10.1016/j.commatsci.2017.01.010) (abstract)
Atomistic simulation of the tension/compression response of textured nanocrystalline HCP Zr, G Bertolino and M Ruda and R Pasianot and D Farkas, COMPUTATIONAL MATERIALS SCIENCE, 130, 172-182 (2017). (DOI: 10.1016/j.commatsci.2016.12.038) (abstract)
Stress wave propagation in Boron-Nitride nanotubes, PK Patra and RC Batra, COMPUTATIONAL MATERIALS SCIENCE, 130, 144-151 (2017). (DOI: 10.1016/j.commatsci.2017.01.008) (abstract)
Phase transformations, detwinning and superelasticity of shape-memory NiTi from MEAM with practical capability, M Muralles and SD Park and SY Kim and B Lee, COMPUTATIONAL MATERIALS SCIENCE, 130, 138-143 (2017). (DOI: 10.1016/j.commatsci.2017.01.015) (abstract)
Finite size effects on a core-shell model of barium titanate, LGV Goncalves and JP Rino, COMPUTATIONAL MATERIALS SCIENCE, 130, 98-102 (2017). (DOI: 10.1016/j.commatsci.2017.01.004) (abstract)
Understanding the Low Cycle Fatigue Behavior of Single Crystal Cu at the Nano-scale: A Molecular Dynamics Study, J Veerababu and S Goyal and R Sandhya and K Laha, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 70, 867-874 (2017). (DOI: 10.1007/s12666-017-1066-1) (abstract)
On the growth mechanism of nanoparticles in plasma during pulsed laser ablation in liquids, F Taccogna and M Dell'Aglio and M Rutigliano and G Valenza and A De Giacomo, PLASMA SOURCES SCIENCE & TECHNOLOGY, 26, 045002 (2017). (DOI: 10.1088/1361-6595/aa595b) (abstract)
Study of crater formation and its characteristics due to impact of a cluster projectile on a metal surface by molecular dynamics approach, SK Naspoori and KK Kammara and R Kumar, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 396, 34-42 (2017). (DOI: 10.1016/j.nimb.2017.02.009) (abstract)
Nanocrystal Dissolution Kinetics and Solubility Increase Prediction from Molecular Dynamics: The Case of alpha-, beta-, and gamma-Glycine, C Parks and A Koswara and HH Tung and NK Nere and S Bordawekar and ZK Nagy and D Ramkrishna, MOLECULAR PHARMACEUTICS, 14, 1023-1032 (2017). (DOI: 10.1021/acs.molpharmaceut.6b00882) (abstract)
Modeling the thermal poling of glasses using molecular dynamics. Part 1: Effects on glass structure, A Tandia and M Reveil and KD Vargheese and J Luo and JC Mauro and P Clancy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 461, 98-103 (2017). (DOI: 10.1016/j.jnoncrysol.2017.01.045) (abstract)
Hydrogen Embrittlement of Steels: Vacancy Induced Damage and Nano- Voiding Mechanisms, T Neeraj and R Srinivasan, CORROSION, 73, 437-447 (2017). (DOI: 10.5006/2224) (abstract)
A network model to assess base-filter combinations, T Shire and C O'Sullivan, COMPUTERS AND GEOTECHNICS, 84, 117-128 (2017). (DOI: 10.1016/j.compgeo.2016.11.014) (abstract)
Crystal-melt kinetic coefficients of Ni3Al, R Ramakrishnan and R Sankarasubramanian, ACTA MATERIALIA, 127, 25-32 (2017). (DOI: 10.1016/j.actamat.2017.01.009) (abstract)
Influence of temperature and local structure on the shear-coupled grain boundary migration, L Zhang and C Lu and G Michal and K Tieu and X Zhao and GY Deng, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 254, UNSP 1600477 (2017). (DOI: 10.1002/pssb.201600477) (abstract)
The effect of X-ray irradiation on formation and decay of the incommensurate phase in TlInS2 crystals, AV Nikolaienko and OS Zloi and MV Isaiev and YP Gololobov and NA Borovoy, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 254, UNSP 1600340 (2017). (DOI: 10.1002/pssb.201600340) (abstract)
Heterogeneous Pyrolysis: A Route for Epitaxial Growth of hBN Atomic Layers on Copper Using Separate Boron and Nitrogen Precursors, G Siegel and CV Ciobanu and B Narayanan and M Snure and SC Badescu, NANO LETTERS, 17, 2404-2413 (2017). (DOI: 10.1021/acs.nanolett.6b05409) (abstract)
Phononic Origins of Friction in Carbon Nanotube Oscillators, MVD Prasad and B Bhattacharya, NANO LETTERS, 17, 2131-2137 (2017). (DOI: 10.1021/acs.nanolett.6b04310) (abstract)
Atomistic study of hydrogen embrittlement of grain boundaries in nickel: I. Fracture, A Tehranchi and WA Curtin, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 101, 150-165 (2017). (DOI: 10.1016/j.jmps.2017.01.020) (abstract)
Debye-Waller coefficient of heavily deformed nanocrystalline iron, P Scardi and L Rebuffi and M Abdellatief and A Flor and A Leonardi, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 50, 508-518 (2017). (DOI: 10.1107/S160057671700022X) (abstract)
Molecular dynamics simulation of wetting behaviors of Li on W surfaces, XG Sun and SF Xiao and HQ Deng and WY Hu, FUSION ENGINEERING AND DESIGN, 117, 188-193 (2017). (DOI: 10.1016/j.fusengdes.2016.06.037) (abstract)
Prediction of the self-diffusion coefficients in aqueous KCl solution using molecular dynamics: A comparative study of two force fields, MA Esmaeilbeig and S Movahedirad, KOREAN JOURNAL OF CHEMICAL ENGINEERING, 34, 977-986 (2017). (DOI: 10.1007/s11814-016-0367-0) (abstract)
Comparative study of displacement cascades simulated with 'magnetic' potentials and Mendelev-type potential in alpha-Fe, C Gao and DF Tian and MS Li and DZ Qian, JOURNAL OF NUCLEAR MATERIALS, 487, 167-173 (2017). (DOI: 10.1016/j.jnucmat.2017.01.039) (abstract)
Impurity stabilization of nanocrystalline grains in pulsed laser deposited tantalum, OK Donaldson and WB Wang and K Hattar and JR Trelewicz, JOURNAL OF MATERIALS RESEARCH, 32, 1351-1360 (2017). (DOI: 10.1557/jmr.2017.68) (abstract)
Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates, MC Small and AH Aytenfisu and FY Lin and XB He and AD MacKerell, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 31, 349-363 (2017). (DOI: 10.1007/s10822-017-0010-0) (abstract)
Single-chain behavior of poly(3-hexylthiophene), M Ivanov and J Gross and W Janke, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 226, 667-681 (2017). (DOI: 10.1140/epjst/e2016-60348-7) (abstract)
Effect of Nanoparticles on Spontaneous Imbibition of Water into Ultraconfined Reservoir Capillary by Molecular Dynamics Simulation, X Wang and SB Xiao and ZL Zhang and JY He, ENERGIES, 10, 506 (2017). (DOI: 10.3390/en10040506) (abstract)
PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics Models from Atomistic Trajectories, JA Graham and JW Essex and S Khalid, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57, 650-656 (2017). (DOI: 10.1021/acs.jcim.7b00096) (abstract)
The effect of alkyl chain length on material properties of fatty-acid- functionalized amidoamine-epoxy systems, A Srikanth and J Vergara and G Palmese and CF Abrams, EUROPEAN POLYMER JOURNAL, 89, 1-12 (2017). (DOI: 10.1016/j.eurpolymj.2017.01.037) (abstract)
Atomistic Modeling-Based Design of Novel Materials, D Holec and LC Zhou and H Riedl and CM Koller and PH Mayrhofer and M Friak and M Sob and F Kormann and J Neugebauer and D Music and MA Hartmann and FD Fischer, ADVANCED ENGINEERING MATERIALS, 19, UNSP 1600688 (2017). (DOI: 10.1002/adem.201600688) (abstract)
Atomistic simulation of crack propagation in single crystal tungsten under cyclic loading, XT Shu and SF Xiao and HQ Deng and L Ma and WY Hu, JOURNAL OF MATERIALS RESEARCH, 32, 1474-1483 (2017). (DOI: 10.1557/jmr.2017.114) (abstract)
Molecular dynamics approach for crystal structures of methane A and B, CG Galvan and JM Cabrera-Trujillo and IJ Hernandez-Hernandez and LA Perez, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 28, 1750048 (2017). (DOI: 10.1142/S0129183117500486) (abstract)
Molecular dynamics simulations of the surface tension of oxygen- supersaturated water, S Jain and L Qiao, AIP ADVANCES, 7, 045001 (2017). (DOI: 10.1063/1.4979662) (abstract)
Thermal resistance of twist boundaries in silicon nanowires by nonequilibrium molecular dynamics, JK Bohrer and K Schroer and L Brendel and DE Wolf, AIP ADVANCES, 7, 045105 (2017). (DOI: 10.1063/1.4979982) (abstract)
Carbon Nanotube Length Governs the Viscoelasticity and Permeability of Buckypaper, Z Shen and M Roding and M Kroger and Y Li, POLYMERS, 9, 115 (2017). (DOI: 10.3390/polym9040115) (abstract)
Mechanical Performance of Graphene-Based Artificial Nacres under Impact Loads: A Coarse-Grained Molecular Dynamic Study, N Liu and R Pidaparti and XQ Wang, POLYMERS, 9, 134 (2017). (DOI: 10.3390/polym9040134) (abstract)
Micromechanical analyses of the effect of rubber size and content on sand-rubber mixtures at the critical state, JCL Perez and CY Kwok and K Senetakis, GEOTEXTILES AND GEOMEMBRANES, 45, 81-97 (2017). (DOI: 10.1016/j.geotexmem.2016.11.005) (abstract)
New allotropic forms of carbon based on D-60 and D-20 fullerenes with specific mechanical characteristics, YA Kvashnina and DG Kvashnin and AG Kvashnin and PB Sorokin, JETP LETTERS, 105, 419-425 (2017). (DOI: 10.1134/S0021364017070104) (abstract)
Nanoscale Fluid Mechanics Working Principles of Transverse Flow Carbon Nanotube Membrane for Enhanced Desalination, EYM Ang and TY Ng and JJ Yeo and RM Lin and KR Geethalakshmi, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 9, 1750034 (2017). (DOI: 10.1142/S175882511750034X) (abstract)
Identifying early stage precipitation in large-scale atomistic simulations of superalloys, E Schmidt and PD Bristowe, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 035005 (2017). (DOI: 10.1088/1361-651X/aa5c53) (abstract)
Probing the surface profile and friction behavior of heterogeneous polymers: a molecular dynamics study, L Dai and V Sorkin and YW Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 035003 (2017). (DOI: 10.1088/1361-651X/aa5bdf) (abstract)
Shear response of beta-SiC bulk dependent on temperature and strain rate, L Wang and QF Liu and WS Yu and SP Shen, ACTA MECHANICA SOLIDA SINICA, 30, 137-144 (2017). (DOI: 10.1016/j.camss.2017.03.008) (abstract)
HORIZONS FOR DESIGN OF FILLED RUBBER INFORMED BY MOLECULAR DYNAMICS SIMULATION, SM Smith and DS Simmons, RUBBER CHEMISTRY AND TECHNOLOGY, 90, 238-263 (2017). (DOI: 10.5254/rct.17.82668) (abstract)
Full quantification of frequency-dependent interfacial thermal conductance contributed by two- and three-phonon scattering processes from nonequilibrium molecular dynamics simulations, YG Zhou and M Hu, PHYSICAL REVIEW B, 95, 115313 (2017). (DOI: 10.1103/PhysRevB.95.115313) (abstract)
Deformation mode transitions in amorphous-Cu45Zr55/crystalline-Cu multilayers, C Sterwerf and T Kaub and C Deng and GB Thompson and L Li, THIN SOLID FILMS, 626, 184-189 (2017). (DOI: 10.1016/j.tsf.2017.02.035) (abstract)
Characterization of silicon surface elastic constants based on different interatomic potentials, HN Pishkenari and S Rezaei, THIN SOLID FILMS, 626, 104-109 (2017). (DOI: 10.1016/j.tsf.2017.02.008) (abstract)
Irreversibility transition of colloidal polycrystals under cyclic deformation, PK Jana and MJ Alava and S Zapperi, SCIENTIFIC REPORTS, 7, 45550 (2017). (DOI: 10.1038/srep45550) (abstract)
Computational Modeling for the Ag Nanoparticle Coalescence Process: A Case of Surface Plasmon Resonance, GM Faccin and MA San-Miguel and J Andres and E Longo and EZ da Silva, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 7030-7036 (2017). (DOI: 10.1021/acs.jpcc.7b00769) (abstract)
Exploring Rutile (110) and Anatase (101) TiO2 Water Interfaces by Reactive Force-Field Simulations, Z Futera and NJ English, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 6701-6711 (2017). (DOI: 10.1021/acs.jpcc.6b12803) (abstract)
Molecular Dynamics Simulations of Water Confined in Calcite Slit Pores: An NMR Spin Relaxation and Hydrogen Bond Analysis, SM Mutisya and A Kirch and JM de Almeida and VM Sanchez and CR Miranda, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 6674-6684 (2017). (DOI: 10.1021/acs.jpcc.6b12412) (abstract)
Complex Ion Dynamics in Carbonate Lithium-Ion Battery Electrolytes, MT Ong and H Bhatia and AG Gyulassy and EW Draeger and V Pascucci and PT Bremer and V Lordi and JE Pask, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 6589-6595 (2017). (DOI: 10.1021/acs.jpcc.7b02006) (abstract)
Explosion Study of Nitromethane Confined in Carbon Nanotube Nanocontainer via Reactive Molecular Dynamics, JH Lee and JC Kim and WC Jeon and SG Cho and SK Kwak, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 6415-6423 (2017). (DOI: 10.1021/acs.jpcc.6b11757) (abstract)
Computational investigation of surface freezing in a molecular model of water, A Haji-Akbari and PG Debenedetti, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, 3316-3321 (2017). (DOI: 10.1073/pnas.1620999114) (abstract)
Thermal Transport in Supported Graphene: Substrate Effects on Collective Excitations, A France-Lanord and P Soukiassian and C Glattli and E Wimmer, PHYSICAL REVIEW APPLIED, 7, 034030 (2017). (DOI: 10.1103/PhysRevApplied.7.034030) (abstract)
Corrugated graphene layers for sea water desalination using capacitive deionization, M Dahanayaka and B Liu and ZQ Hu and Z Chen and AWK Law and K Zhou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 8552-8562 (2017). (DOI: 10.1039/c7cp00389g) (abstract)
Janus Gold Nanoparticles from Nanodroplets of Alkyl Thiols: A Molecular Dynamics Study, D Bhandary and V Valechi and MNDS Cordeiro and JK Singh, LANGMUIR, 33, 3056-3067 (2017). (DOI: 10.1021/acs.langmuir.6b04680) (abstract)
Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids, S Naserifar and DJ Brooks and WA Goddard and V Cvicek, JOURNAL OF CHEMICAL PHYSICS, 146, 124117 (2017). (DOI: 10.1063/1.4978891) (abstract)
Phase transformation in two-dimensional crystalline silica under compressive loading, J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 8478-8484 (2017). (DOI: 10.1039/c7cp00273d) (abstract)
Negative Poisson's ratio in rippled graphene, HS Qin and Y Sun and JZ Liu and MJ Li and YL Liu, NANOSCALE, 9, 4135-4142 (2017). (DOI: 10.1039/c6nr07911c) (abstract)
How closely do many-body potentials describe the structure and dynamics of Cu-Zr glass-forming alloy?, KN Lad and N Jakse and A Pasturel, JOURNAL OF CHEMICAL PHYSICS, 146, 124502 (2017). (DOI: 10.1063/1.4979125) (abstract)
Heat transfer at the convex fluid-solid interface, A Dinler, JOURNAL OF APPLIED PHYSICS, 121, 124302 (2017). (DOI: 10.1063/1.4978915) (abstract)
Effect of material flexibility on the thermodynamics and kinetics of hydrophobically induced evaporation of water, YE Altabet and A Haji- Akbari and PG Debenedetti, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, E2548-E2555 (2017). (DOI: 10.1073/pnas.1620335114) (abstract)
Joining of graphene flakes by low energy N ion beam irradiation, X Wu and HY Zhao and JY Pei and D Yan, APPLIED PHYSICS LETTERS, 110, 133102 (2017). (DOI: 10.1063/1.4979166) (abstract)
Optimizing isotope substitution in graphene for thermal conductivity minimization by genetic algorithm driven molecular simulations, M Davies and B Ganapathysubramanian and G Balasubramanian, APPLIED PHYSICS LETTERS, 110, 133107 (2017). (DOI: 10.1063/1.4979315) (abstract)
A three-dimensional polyhedral unit model for grain boundary structure in fcc metals, AD Banadaki and S Patala, NPJ COMPUTATIONAL MATERIALS, 3, 13 (2017). (DOI: 10.1038/s41524-017-0016-0) (abstract)
Unveiling the impact of nanoparticle size dispersity on the behavior of polymer nanocomposites, JJ Burgos-Marmol and A Patti, POLYMER, 113, 92-104 (2017). (DOI: 10.1016/j.polymer.2017.01.081) (abstract)
Morphologies of spherical polyampholyte brushes: Effects of counterion valence and charged monomer sequence, QQ Cao and H You, POLYMER, 113, 233-246 (2017). (DOI: 10.1016/j.polymer.2017.02.062) (abstract)
Collapse of superhydrophobicity on nanopillared surfaces, M Amabili and A Giacomello and S Meloni and CM Casciola, PHYSICAL REVIEW FLUIDS, 2, 034202 (2017). (DOI: 10.1103/PhysRevFluids.2.034202) (abstract)
Molecular Simulation Study of Montmorillonite in Contact with Variably Wet Supercritical Carbon Dioxide, A Kadoura and AKN Nair and SY Sun, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 6199-6208 (2017). (DOI: 10.1021/acs.jpcc.7b01027) (abstract)
Molecular Simulation and Experimental Characterization of Ionic-Liquid- Based Cosolvent Extraction Solvents, SRP Bandlamudi and MJ Cooney and GL Martin and KM Benjamin, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 56, 3040-3048 (2017). (DOI: 10.1021/acs.iecr.6b03931) (abstract)
Temperature dependence of ion diffusion coefficients in NaCl electrolyte confined within graphene nanochannels, J Kong and Z Bo and HC Yang and JY Yang and XR Shuai and JH Yan and KF Cen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 7678-7688 (2017). (DOI: 10.1039/c6cp08752c) (abstract)
Negative Poisson's ratio in graphene oxide, J Wan and JW Jiang and HS Park, NANOSCALE, 9, 4007-4012 (2017). (DOI: 10.1039/c6nr08657h) (abstract)
Cation ordering and oxygen transport behaviour in Sr1-3x/2LaxTiO3 perovskites, PCM Fossati and RW Grimes, JOURNAL OF MATERIALS CHEMISTRY A, 5, 5321-5331 (2017). (DOI: 10.1039/c6ta10274c) (abstract)
Formation of coffee-stain patterns at the nanoscale: The role of nanoparticle solubility and solvent evaporation rate, JG Zhang and J Milzetti and F Leroy and F Muller-Plathe, JOURNAL OF CHEMICAL PHYSICS, 146, 114503 (2017). (DOI: 10.1063/1.4978284) (abstract)
Wetting at the nanoscale: A molecular dynamics study, M Khalkhali and N Kazemi and H Zhang and QX Liu, JOURNAL OF CHEMICAL PHYSICS, 146, 114704 (2017). (DOI: 10.1063/1.4978497) (abstract)
Loading-path dependent deformation of nanocrystalline Ta under single- and double-shock, and quasi-isentropic compression, MX Tang and JC E and L Wang and SN Luo, JOURNAL OF APPLIED PHYSICS, 121, 115901 (2017). (DOI: 10.1063/1.4978359) (abstract)
Microwave reduction of graphene oxide rationalized by reactive molecular dynamics, VV Chaban and OV Prezhdo, NANOSCALE, 9, 4024-4033 (2017). (DOI: 10.1039/c7nr00341b) (abstract)
Transient inhomogeneous flow patterns in supercooled liquids under shear, I Fuereder and P Ilg, SOFT MATTER, 13, 2192-2200 (2017). (DOI: 10.1039/c7sm00178a) (abstract)
Controlled propulsion and separation of helical particles at the nanoscale, MMT Alcanzare and V Thakore and STT Ollila and M Karttunen and T Ala-Nissila, SOFT MATTER, 13, 2148-2154 (2017). (DOI: 10.1039/c6sm02437h) (abstract)
Computational study of phononic resonators and waveguides in monolayer transition metal dichalcogenides, A Konstantopoulou and AP Sgouros and MM Sigalas, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 8082-8090 (2017). (DOI: 10.1039/c7cp00155j) (abstract)
Graphene flakes obtained by local electro-exfoliation of graphite with a STM tip, C Rubio-Verdu and G Saenz-Arce and J Martinez-Asencio and DC Milan and M Moaied and JJ Palacios and MJ Caturla and C Untiedt, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 8061-8068 (2017). (DOI: 10.1039/c6cp07236d) (abstract)
Calculating free energies of organic molecules on insulating substrates, J Gaberle and DZ Gao and AL Shluger, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 8, 667-674 (2017). (DOI: 10.3762/bjnano.8.71) (abstract)
The Thermodynamics of Restoring Underwater Superhydrophobicity, PR Jones and AT Kirn and YD Ma and DT Rich and NA Patankar, LANGMUIR, 33, 2911-2919 (2017). (DOI: 10.1021/acs.langmuir.6b04432) (abstract)
Friction of atomically stepped surfaces, RJ Dikken and BJ Thijsse and L Nicola, PHYSICAL REVIEW B, 95, 104106 (2017). (DOI: 10.1103/PhysRevB.95.104106) (abstract)
Phase transition and mechanical properties of tungsten nanomaterials from molecular dynamic simulation, L Chen and JL Fan and HR Gong, JOURNAL OF NANOPARTICLE RESEARCH, 19, 118 (2017). (DOI: 10.1007/s11051-017-3812-z) (abstract)
Localized vibrational modes in diamond, RT Murzaev and DV Bachurin and EA Korznikova and SV Dmitriev, PHYSICS LETTERS A, 381, 1003-1008 (2017). (DOI: 10.1016/j.physleta.2017.01.014) (abstract)
The best features of diamond nanothread for nanofibre applications, HF Zhan and G Zhang and VBC Tan and YT Gu, NATURE COMMUNICATIONS, 8, 14863 (2017). (DOI: 10.1038/ncomms14863) (abstract)
Intermolecular Forces between Nanolayers of Crystalline Calcium- Silicate-Hydrates in Aqueous Medium, S Masoumi and H Valipour and MJA Qomi, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 5565-5572 (2017). (DOI: 10.1021/acs.jpcc.6b10735) (abstract)
Superfast assembly and synthesis of gold nanostructures using nanosecond low-temperature compression via magnetic pulsed power, BS Li and KF Bian and JMD Lane and KM Salerno and GS Grest and T Ao and R Hickman and J Wise and ZW Wang and HY Fan, NATURE COMMUNICATIONS, 8, 14778 (2017). (DOI: 10.1038/ncomms14778) (abstract)
Mechanochemical Kinetics in Elastomeric Polymer Networks: Heterogeneity of Local Forces Results in Nonexponential Kinetics, R Adhikari and DE Makarov, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 2359-2365 (2017). (DOI: 10.1021/acs.jpcb.6b12758) (abstract)
Molecular dynamics simulations of cesium adsorption on illite nanoparticles, LN Lammers and IC Bourg and M Okumura and K Kolluri and G Sposito and M Machida, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 490, 608-620 (2017). (DOI: 10.1016/j.jcis.2016.11.084) (abstract)
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Molecular dynamics simulation on the micro-structural evolution in heat-affected zone during the preparation of bulk metallic glasses with selective laser melting, S Guo and M Wang and Z Zhao and YY Zhang and X Lin and WD Huang, JOURNAL OF ALLOYS AND COMPOUNDS, 697, 443-449 (2017). (DOI: 10.1016/j.jallcom.2016.11.393) (abstract)
Alkyl-Cyclens as Effective Sulfur- and Phosphorus-Free Friction Modifiers for Boundary Lubrication, M Desanker and XL He and J Lu and PZ Liu and DB Pickens and M Delferro and TJ Marks and YW Chung and QJ Wang, ACS APPLIED MATERIALS & INTERFACES, 9, 9118-9125 (2017). (DOI: 10.1021/acsami.6b15608) (abstract)
A fast mollified impulse method for biomolecular atomistic simulations, L Fath and M Hochbruck and CV Singh, JOURNAL OF COMPUTATIONAL PHYSICS, 333, 180-198 (2017). (DOI: 10.1016/j.jcp.2016.12.024) (abstract)
Predictive coarse-graining, M Schoberl and N Zabaras and PS Koutsourelakis, JOURNAL OF COMPUTATIONAL PHYSICS, 333, 49-77 (2017). (DOI: 10.1016/j.jcp.2016.10.073) (abstract)
Cuckoo searching optimal composition of multicomponent alloys by molecular simulations, A Sharma and R Singh and PK Liaw and G Balasubramanian, SCRIPTA MATERIALIA, 130, 292-296 (2017). (DOI: 10.1016/j.scriptamat.2016.12.022) (abstract)
Formation of ordered and disordered interfacial films in immiscible metal alloys, ZL Pan and TJ Rupert, SCRIPTA MATERIALIA, 130, 91-95 (2017). (DOI: 10.1016/j.scriptamat.2016.11.025) (abstract)
On the origin of the anomalous compliance of dealloying-derived nanoporous gold, BND Ngo and B Roschning and K Albe and J Weissmuller and J Markmann, SCRIPTA MATERIALIA, 130, 74-77 (2017). (DOI: 10.1016/j.scriptamat.2016.11.006) (abstract)
Anti-thermal mobility in the Sigma 3 111 60 degrees {1185} grain boundary in nickel: Mechanism and computational considerations, J Humberson and EA Holm, SCRIPTA MATERIALIA, 130, 1-6 (2017). (DOI: 10.1016/j.scriptamat.2016.10.032) (abstract)
Conformational Fluctuations of Polymers in a Melt Associated with Glass Transition, N Iwaoka and H Takano, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 86, 035002 (2017). (DOI: 10.7566/JPSJ.86.035002) (abstract)
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Glassy dynamics of nanoparticles in semiflexible ring polymer nanocomposite melts, XL Zhou and YW Jiang and ZY Deng and LX Zhang, SCIENTIFIC REPORTS, 7, 44325 (2017). (DOI: 10.1038/srep44325) (abstract)
Does fragility of glass formation determine the strength of T-g- nanoconfinement effects?, JH Mangalara and MD Marvin and NR Wiener and ME Mackura and DS Simmons, JOURNAL OF CHEMICAL PHYSICS, 146, 104902 (2017). (DOI: 10.1063/1.4976521) (abstract)
Acetonitrile cluster solvation in a cryogenic ethane-methane-propane liquid: Implications for Titan lake chemistry, LR Corrales and TD Yi and SK Trumbo and D Shalloway and JI Lunine and DA Usher, JOURNAL OF CHEMICAL PHYSICS, 146, 104308 (2017). (DOI: 10.1063/1.4978395) (abstract)
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Photo-regeneration of severed gel with iniferter-mediated photo- growth, A Singh and O Kuksenok and JA Johnson and AC Balazs, SOFT MATTER, 13, 1978-1987 (2017). (DOI: 10.1039/c6sm02625g) (abstract)
Plurality of inherent states in equiatomic solid solutions, MJ Demkowicz, PHYSICAL REVIEW B, 95, 094108 (2017). (DOI: 10.1103/PhysRevB.95.094108) (abstract)
Effects of Defects on the Mechanical Properties of Kinked Silicon Nanowires, Y Chen and C Zhang and LY Li and CC Tuan and X Chen and J Gao and YB He and CP Wong, NANOSCALE RESEARCH LETTERS, 12, 185 (2017). (DOI: 10.1186/s11671-017-1970-7) (abstract)
Physisorption Mechanism of Solvated Polysulfide Chains on Graphene Oxides with Varied Functional Groups, AM Dive and MK Song and S Banerjee, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 5089-5098 (2017). (DOI: 10.1021/acs.jpcc.6b12468) (abstract)
Initial Decay Mechanism of the Heated CL-20/HMX Cocrystal: A Case of the Cocrystal Mediating the Thermal Stability of the Two Pure Components, XG Xue and Y Ma and Q Zeng and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 4899-4908 (2017). (DOI: 10.1021/acs.jpcc.7b00698) (abstract)
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Influence of Hofmeister Ions on the Structure of Proline-Based Peptide Models: A Combined Experimental and Molecular Modeling Study, A Brohl and B Albrecht and Y Zhang and E Maginn and R Giernoth, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 2062-2072 (2017). (DOI: 10.1021/acs.jpcb.6b12465) (abstract)
Strain Compensation in Single ZnSe/CdSe Quantum Wells: Analytical Model and Experimental Evidence, T Rieger and T Riedl and E Neumann and D Grutzmacher and JKN Lindner and A Pawlis, ACS APPLIED MATERIALS & INTERFACES, 9, 8371-8377 (2017). (DOI: 10.1021/acsami.6b15824) (abstract)
Beyond histograms: Efficiently estimating radial distribution functions via spectral Monte Carlo, PN Patrone and TW Rosch, JOURNAL OF CHEMICAL PHYSICS, 146, 094107 (2017). (DOI: 10.1063/1.4977516) (abstract)
Regimes of electrostatic collapse of a highly charged polyelectrolyte in a poor solvent, AM Tom and S Vemparala and R Rajesh and NV Brilliantov, SOFT MATTER, 13, 1862-1872 (2017). (DOI: 10.1039/c6sm02152b) (abstract)
Structural investigation of room-temperature ionic liquids and high- temperature ionic melts using triplet correlation functions, D Dhabal and A Gupta and HK Kashyap, JOURNAL OF CHEMICAL PHYSICS, 146, 094503 (2017). (DOI: 10.1063/1.4976305) (abstract)
How strongly do hydrogen and water molecules stick to carbon nanomaterials?, YS Al-Hamdani and D Alfe and A Michaelides, JOURNAL OF CHEMICAL PHYSICS, 146, 094701 (2017). (DOI: 10.1063/1.4977180) (abstract)
Lateral and flexural phonon thermal transport in graphene and stanene bilayers, Y Hong and CQ Zhu and MG Ju and JC Zhang and XC Zeng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 6554-6562 (2017). (DOI: 10.1039/c6cp08276a) (abstract)
Impact of torsion and stretching on the thermal conductivity of polyethylene strands, RC Tu and QW Liao and LP Zeng and ZC Liu and W Liu, APPLIED PHYSICS LETTERS, 110, 101905 (2017). (DOI: 10.1063/1.4978206) (abstract)
Phonon thermal properties of graphene on h-BN from molecular dynamics simulations, JH Zou and BY Cao, APPLIED PHYSICS LETTERS, 110, 103106 (2017). (DOI: 10.1063/1.4978434) (abstract)
Molecular simulation of electrokinetics of montmorillonite surface coated with hexadecyltrimethylammonium cations, Q Zhao and SE Burns, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 516, 354-361 (2017). (DOI: 10.1016/j.colsurfa.2016.12.049) (abstract)
Origin of a Nanoindentation Pop-in Event in Silicon Crystal, R Abram and D Chrobak and R Nowak, PHYSICAL REVIEW LETTERS, 118, 095502 (2017). (DOI: 10.1103/PhysRevLett.118.095502) (abstract)
Cholesterol impairment contributes to neuroserpin aggregation, C Giampietro and MC Lionetti and G Costantini and F Mutti and S Zapperi and CAM La Porta, SCIENTIFIC REPORTS, 7, 3669 (2017). (DOI: 10.1038/srep43669) (abstract)
Self-Diffusion of Surface Defects at Copper-Water Interfaces, SK Natarajan and J Behler, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 4368-4383 (2017). (DOI: 10.1021/acs.jpcc.6b12657) (abstract)
Complexation of Polyelectrolyte Micelles with Oppositely Charged Linear Chains, A Kalogirou and LN Gergidis and K Miliou and C Vlahos, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 1982-1991 (2017). (DOI: 10.1021/acs.jpcb.6b12709) (abstract)
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Morphology and Growth Mechanisms of Self-Assembled Films on Insulating Substrates: Role of Molecular Flexibility and Entropy, J Gaberle and DZ Gao and AL Shluger and A Amrous and F Bocquet and L Nony and F Para and C Loppacher and S Lamare and F Cherioux, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 4393-4403 (2017). (DOI: 10.1021/acs.jpcc.6b12738) (abstract)
Structural and Transport Properties of Tertiary Ammonium Triflate Ionic Liquids: A Molecular Dynamics Study, AT Nasrabadi and LD Gelb, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 1908-1921 (2017). (DOI: 10.1021/acs.jpcb.6b12418) (abstract)
Influence of twist angle on crack propagation of nanoscale bicrystal nickel film based on molecular dynamics simulation, YQ Zhang and SY Jiang and XM Zhu and YN Zhao, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 87, 281-294 (2017). (DOI: 10.1016/j.physe.2016.11.005) (abstract)
Molecular dynamics investigation of the grain boundary migration hysteresis of nanocrystalline Ni under cyclic shear loading, P Wang and XH Yang and D Peng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 025006 (2017). (DOI: 10.1088/1361-651X/aa5330) (abstract)
Hydrogen-vacancy-dislocation interactions in alpha-Fe, A Tehranchi and X Zhang and G Lu and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 025001 (2017). (DOI: 10.1088/1361-651X/aa52cb) (abstract)
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Void initiation from interfacial debonding of spherical silicon particles inside a silicon-copper nanocomposite: a molecular dynamics study, Y Cui and ZT Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 025007 (2017). (DOI: 10.1088/1361-651X/aa51e5) (abstract)
Thermal transport properties of all-sp(2) three-dimensional graphene: Anisotropy, size and pressure effects, ZY Wei and F Yang and KD Bi and JK Yang and YF Chen, CARBON, 113, 212-218 (2017). (DOI: 10.1016/j.carbon.2016.11.055) (abstract)
Nonequilibrium molecular dynamics simulations of stearic acid adsorbed on iron surfaces with nanoscale roughness, JP Ewen and SE Restrepo and N Morgan and D Dini, TRIBOLOGY INTERNATIONAL, 107, 264-273 (2017). (DOI: 10.1016/j.triboint.2016.11.039) (abstract)
Molecular dynamics simulation of nano-indentation on Ti-V multilayered thin films, C Feng and XH Peng and T Fu and YB Zhao and C Huang and ZC Wang, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 87, 213-219 (2017). (DOI: 10.1016/j.physe.2016.10.019) (abstract)
Ion-Gated Gas Separation through Porous Graphene, ZQ Tian and SM Mahurin and S Dai and DE Jiang, NANO LETTERS, 17, 1802-1807 (2017). (DOI: 10.1021/acs.nanolett.6b05121) (abstract)
Electrical and Thermal Transport in Coplanar Polycrystalline Graphene- hBN Heterostructures, JE Barrios-Vargas and B Mortazavi and AW Cummings and R Martinez-Gordillo and M Pruneda and L Colombo and T Rabczuk and S Roche, NANO LETTERS, 17, 1660-1664 (2017). (DOI: 10.1021/acs.nanolett.6b04936) (abstract)
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Heat transfer in granular medium for application to selective laser melting: A numerical study, R Dayal and T Gambaryan-Roisman, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 113, 38-50 (2017). (DOI: 10.1016/j.ijthermalsci.2016.11.014) (abstract)
Modeling propellant-based stimulation of a borehole with peridynamics, R Panchadhara and PA Gordon and ML Parks, INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES, 93, 330-343 (2017). (DOI: 10.1016/j.ijrmms.2017.02.006) (abstract)
Hierarchical multiscale simulations of crystalline beta- octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (beta-HMX): Generalized interpolation material point method simulations of brittle fracture using an elastodamage model derived from molecular dynamics, S Jiang and J Tao and TD Sewell and Z Chen, INTERNATIONAL JOURNAL OF DAMAGE MECHANICS, 26, 293-313 (2017). (DOI: 10.1177/1056789516688747) (abstract)
Investigation on the Graphitization Process of Amorphous Carbon for HAMR by Molecular Dynamics Simulation, QK Liu and LQ Li and HT Zhang and QT Huang and GY Zhang and ZX Hou, IEEE TRANSACTIONS ON MAGNETICS, 53, 3301007 (2017). (DOI: 10.1109/TMAG.2016.2626344) (abstract)
A molecular dynamics study of phobic/philic nano-patterning on pool boiling heat transfer, R Diaz and ZX Guo, HEAT AND MASS TRANSFER, 53, 1061-1071 (2017). (DOI: 10.1007/s00231-016-1878-2) (abstract)
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A study of adatom ripening on an Al (111) surface with machine learning force fields, V Botu and J Chapman and R Ramprasad, COMPUTATIONAL MATERIALS SCIENCE, 129, 332-335 (2017). (DOI: 10.1016/j.commatsci.2016.12.007) (abstract)
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Molecular dynamics sliding simulations of amorphous Ni, Ni-P and nanocrystalline Ni films, AI Dmitriev and AY Nikonov and W Osterle, COMPUTATIONAL MATERIALS SCIENCE, 129, 231-238 (2017). (DOI: 10.1016/j.commatsci.2016.12.039) (abstract)
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Effect of charge distribution on the electrostatic adsorption of Janus nanoparticles onto charged surface, DM Hu and QQ Cao and CC Zuo, AIP ADVANCES, 7, 035006 (2017). (DOI: 10.1063/1.4978220) (abstract)
Using Time-Temperature Superposition for Determining Dielectric Loss in Functionalized Polyethylenes, M Misra and SK Kumar, ACS MACRO LETTERS, 6, 200-204 (2017). (DOI: 10.1021/acsmacrolett.6b00978) (abstract)
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Structural Insights into the Glycine Pair Motifs in Type Ill Collagen, B An and SW Chang and C Hoop and J Baum and MJ Buehler and DL Kaplan, ACS BIOMATERIALS SCIENCE & ENGINEERING, 3, 269-278 (2017). (DOI: 10.1021/acsbiomaterials.6b00512) (abstract)
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Nanomechanical modeling of a (100)001 crack in a single crystal bcc iron cantilever beam, J Skogsrud and M Jorum and C Thaulow, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 025015 (2017). (DOI: 10.1088/1361-651X/aa589b) (abstract)
Molecular Dynamics Study: Effects of He Bubble and Cr Precipitate on Tensile Deformation of Grain Boundaries in alpha-Fe, JY Shi and L Peng and MY Ye and F Gao, IEEE TRANSACTIONS ON PLASMA SCIENCE, 45, 289-293 (2017). (DOI: 10.1109/TPS.2016.2634778) (abstract)
Molecular dynamics study of fracture toughness and trans-intergranular transition in bi-crystalline graphene, J Han and D Sohn and W Woo and DK Kim, COMPUTATIONAL MATERIALS SCIENCE, 129, 323-331 (2017). (DOI: 10.1016/j.commatsci.2016.12.023) (abstract)
An interatomic potential for simulation of Zr-Nb system, DE Smirnova and SV Starikov, COMPUTATIONAL MATERIALS SCIENCE, 129, 259-272 (2017). (DOI: 10.1016/j.commatsci.2016.12.016) (abstract)
Interatomic potential that describes martensitic phase transformations in pure lithium, WS Ko and JB Jeon, COMPUTATIONAL MATERIALS SCIENCE, 129, 202-210 (2017). (DOI: 10.1016/j.commatsci.2016.12.018) (abstract)
Doping of graphene using ion beam irradiation and the atomic mechanism, X Wu and HY Zhao and D Yan and JY Pei, COMPUTATIONAL MATERIALS SCIENCE, 129, 184-193 (2017). (DOI: 10.1016/j.commatsci.2016.12.025) (abstract)
Mechanical behaviors of nanocrystalline Cu/SiC composites: An atomistic investigation, YG Zhou and M Hu, COMPUTATIONAL MATERIALS SCIENCE, 129, 129-136 (2017). (DOI: 10.1016/j.commatsci.2016.12.014) (abstract)
Simulations of cratering and sputtering from an ion track in crystalline and amorphous Lennard Jones thin films, LI Gutierres and NW Lima and RS Thomaz and RM Papaleo and EM Bringa, COMPUTATIONAL MATERIALS SCIENCE, 129, 98-106 (2017). (DOI: 10.1016/j.commatsci.2016.12.001) (abstract)
FEM analysis of metal matrix nanocomposites reinforced with off-line atomistically-informed equivalent nanofillers, S Bashirvand and A Montazeri, COMPUTATIONAL MATERIALS SCIENCE, 129, 89-97 (2017). (DOI: 10.1016/j.commatsci.2016.11.051) (abstract)
Evolution of dislocation mechanisms in single-crystal Cu under shock loading in different directions, A Neogi and N Mitra, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 025013 (2017). (DOI: 10.1088/1361-651X/aa5850) (abstract)
Atomically Informed Continuum Models for the Elastic Contact Properties of Hollow and Coated Rigid Cylinders at the Nanoscale, L Gorelik and D Mordehai, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 84, 031009 (2017). (DOI: 10.1115/1.4035365) (abstract)
Atomic-scale strengthening mechanism of dislocation-obstacle interaction in silicon carbide particle-reinforced copper matrix nanocomposites, J Li and B Liu and QH Fang and ZW Huang and YW Liu, CERAMICS INTERNATIONAL, 43, 3839-3846 (2017). (DOI: 10.1016/j.ceramint.2016.12.040) (abstract)
Formation and properties of water from quartz and hydrogen at high pressure and temperature, Z Futera and X Yong and YM Pan and JS Tse and NJ English, EARTH AND PLANETARY SCIENCE LETTERS, 461, 54-60 (2017). (DOI: 10.1016/j.epsl.2016.12.031) (abstract)
measurements and atomistic molecular dynamics simulations at different humidities, J Seppa and B Reischl and H Sairanen and V Korpelainen and H Husu and M Heinonen and P Raiteri and AL Rohl and K Nordlund and A Lassila, MEASUREMENT SCIENCE AND TECHNOLOGY, 28, 034004 (2017). (DOI: 10.1088/1361-6501/28/3/034004) (abstract)
Optimized Tersoff empirical potential for germanene, SJ Mandizadeh and G Akhlamadi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 72, 1-5 (2017). (DOI: 10.1016/j.jmgm.2016.11.009) (abstract)
Influence of Tip Geometry on Nanoscratching, IA Alhafez and A Brodyanski and M Kopnarski and HM Urbassek, TRIBOLOGY LETTERS, 65 (2017). (DOI: 10.1007/s11249-016-0804-6) (abstract)
Self-assembly of knots and links, E Orlandini and G Polles and D Marenduzzo and C Micheletti, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 034003 (2017). (DOI: 10.1088/1742-5468/aa5bb5) (abstract)
Glycine molecules in ionic liquid based reverse micelles: Investigation of structure and dynamics using molecular dynamics simulations, S Palchowdhury and BL Bhargava, JOURNAL OF MOLECULAR LIQUIDS, 230, 384-394 (2017). (DOI: 10.1016/j.molliq.2017.01.034) (abstract)
A DFT study on the competition and evolution characteristics between icosahedra and FCC clusters in rapid solidification of liquid Ag, YQ Jiang and DD Wen and P Peng, JOURNAL OF MOLECULAR LIQUIDS, 230, 271-279 (2017). (DOI: 10.1016/j.molliq.2017.01.032) (abstract)
Investigation of Melting Dynamics of Hafnium Clusters, WC Ng and TL Lim and TL Yoon, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57, 517-528 (2017). (DOI: 10.1021/acs.jcim.6b00553) (abstract)
Software Platforms for Electronic/Atomistic/Mesoscopic Modeling: Status and Perspectives, M Christensen and V Eyert and A France-Lanord and C Freeman and B Leblanc and A Mavromaras and SJ Mumby and D Reith and D Rigby and X Rozanska and H Schweiger and TR Shan and P Ungerer and R Windiks and W Wolf and M Yiannourakou and E Wimmer, INTEGRATING MATERIALS AND MANUFACTURING INNOVATION, 6, 92-110 (2017). (DOI: 10.1007/s40192-017-0087-2) (abstract)
Microstructure-Based Multiscale Analysis of Hot Rolling of Duplex Stainless Steel Using Various Simulation Software, S Nomoto and M Oba and K Mori and A Yamanaka, INTEGRATING MATERIALS AND MANUFACTURING INNOVATION, 6, 69-82 (2017). (DOI: 10.1007/s40192-017-0083-6) (abstract)
A phenomenological study of yttria-stabilized zirconia at 1300 K with the Green-Kubo formulation and equilibrium molecular dynamics, GV Huerta and A Kelle and S Kabelac, CHEMICAL PHYSICS, 485, 108-117 (2017). (DOI: 10.1016/j.chemphys.2017.01.011) (abstract)
Li-Ion Localization and Energetics as a Function of Anode Structure, NW McNutt and M McDonnell and O Rios and DJ Keffer, ACS APPLIED MATERIALS & INTERFACES, 9, 6988-7002 (2017). (DOI: 10.1021/acsami.6b13748) (abstract)
Investigation of the vibration and buckling of graphynes: A molecular dynamics-based finite element model, S Rouhi and T Pour Reza and B Ramzani and S Mehran, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 231, 1162-1178 (2017). (DOI: 10.1177/0954406216631574) (abstract)
Physical Deposition Behavior of Charged Amphiphilic Diblock Copolymers: Effect of Charge Distribution and Electric Field, DM Hu and CC Zuo and QQ Cao, POLYMER SCIENCE SERIES A, 59, 253-268 (2017). (DOI: 10.1134/S0965545X1702002X) (abstract)
Observation of the Korteweg-de Vries soliton in molecular dynamics simulations of a dusty plasma medium, S Kumar and SK Tiwari and A Das, PHYSICS OF PLASMAS, 24, 033711 (2017). (DOI: 10.1063/1.4978779) (abstract)
Effect of Temperature and Stress on Creep Behavior of Ultrafine Grained Nanocrystalline Ni-3 at% Zr Alloy, M Meraj and S Pal, METALS AND MATERIALS INTERNATIONAL, 23, 272-282 (2017). (DOI: 10.1007/s12540-017-6144-8) (abstract)
Simulating Energy Relaxation in Pump-Probe Vibrational Spectroscopy of Hydrogen-Bonded Liquids, R Dettori and M Ceriotti and J Hunger and C Melis and L Colombo and D Donadio, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 1284-1292 (2017). (DOI: 10.1021/acs.jctc.6b01108) (abstract)
The Theory of Ultra-Coarse-Graining. 3. Coarse-Grained Sites with Rapid Local Equilibrium of Internal States, JF Dama and J Jin and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 1010-1022 (2017). (DOI: 10.1021/acs.jctc.6b01081) (abstract)
Molecular Dynamics Study of Surface Anisotropy in Ag-60 Cu-40 Alloy at Nanoscale, M Imran and F Hussain and M Rashid and F Kousar and MA Javid and H Ullah and E Ahmad and SA Ahmad, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 38, 46 (2017). (DOI: 10.1007/s10765-016-2177-3) (abstract)
On the ultimate tensile strength of tantalum, EN Hahn and TC Germann and R Ravelo and JE Hammerberg and MA Meyers, ACTA MATERIALIA, 126, 313-328 (2017). (DOI: 10.1016/j.actamat.2016.12.033) (abstract)
Energy of low angle grain boundaries based on continuum dislocation structure, LC Zhang and YJ Gu and Y Xiang, ACTA MATERIALIA, 126, 11-24 (2017). (DOI: 10.1016/j.actamat.2016.12.035) (abstract)
Nanoporous Polymer-Infiltrated Nanoparticle Films with Uniform or Graded Porosity via Undersaturated Capillary Rise Infiltration, JL Hor and YJ Jiang and DJ Ring and RA Riggleman and KT Turner and D Lee, ACS NANO, 11, 3229-3236 (2017). (DOI: 10.1021/acsnano.7b00298) (abstract)
Effect of copper film catalyst substrate thickness on atomic diffusion time at the initiation of the recrystallization stage: a molecular dynamics study, R Marimpul and I Syuhada and A Rosikhin and T Winata, MATERIALS RESEARCH EXPRESS, 4, 034004 (2017). (DOI: 10.1088/2053-1591/aa6242) (abstract)
3D Dislocation structure evolution in strontium titanate: Spherical indentation experiments and MD simulations, F Javaid and A Stukowski and K Durst, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 100, 1134-1145 (2017). (DOI: 10.1111/jace.14626) (abstract)
Temperature and concentration dependence of the physical properties and local structures of molten NaCl-KC1-LiC1 mixtures, XY Lv and AP Dong and YB Dai and J Wang and D Shu and BD Sun, JOURNAL OF MOLECULAR LIQUIDS, 229, 330-338 (2017). (DOI: 10.1016/j.molliq.2016.12.091) (abstract)
Strong and ductile nanolaminate composites combining metallic glasses and nanoglasses, ZD Sha and PS Branicio and HP Lee and TE Tay, INTERNATIONAL JOURNAL OF PLASTICITY, 90, 231-241 (2017). (DOI: 10.1016/j.ijplas.2017.01.010) (abstract)
Effects of solutes on dislocation nucleation from grain boundaries, V Borovikov and MI Mendelev and AH King, INTERNATIONAL JOURNAL OF PLASTICITY, 90, 146-155 (2017). (DOI: 10.1016/j.ijplas.2016.12.009) (abstract)
Strength of Alkane-Fluid Attraction Determines the Interfacial Orientation of Liquid Alkanes and Their Crystallization through Heterogeneous or Homogeneous Mechanisms, YQ Qiu and V Molinero, CRYSTALS, 7, 86 (2017). (DOI: 10.3390/cryst7030086) (abstract)
Spherically Symmetric Solvent is Sufficient to Explain the LCST Mechanism in Polymer Solutions, S Bharadwaj and PBS Kumar and S Komura and AP Deshpande, MACROMOLECULAR THEORY AND SIMULATIONS, 26, 1600073 (2017). (DOI: 10.1002/mats.201600073) (abstract)
Frictional behavior of strained multilayer graphene: Tuning the atomic scale contact area, L Yang and YJ Guo and Q Zhang, DIAMOND AND RELATED MATERIALS, 73, 273-277 (2017). (DOI: 10.1016/j.diamond.2016.10.014) (abstract)
Peierls barriers of a-type edge and screw dislocations moving on basal and prismatic planes in magnesium, A Ostapovets and O Vatazhuk, LOW TEMPERATURE PHYSICS, 43, 421-427 (2017). (DOI: 10.1063/1.4979363) (abstract)
Thermodynamic Properties of Potassium Oxide (K2O) Nanoparticles by Molecular Dynamics Simulations, V Guder and SS Dalgic, ACTA PHYSICA POLONICA A, 131, 490-494 (2017). (DOI: 10.12693/APhysPolA.131.490) (abstract)
Kinetics of Spherical Interface in Crystal Growth, MQ Fu and QL Bi and YJ Lu, CHINESE PHYSICS LETTERS, 34, 048102 (2017). (DOI: 10.1088/0256-307X/34/4/048102) (abstract)
Molecular Dynamics Simulation of the Effects of Layer Thickness and Chain Tilt on Tensile Deformation Mechanisms of Semicrystalline Polyethylene, IC Yeh and JL Lenhart and GC Rutledge and JW Andzelm, MACROMOLECULES, 50, 1700-1712 (2017). (DOI: 10.1021/acs.macromol.6b01748) (abstract)
Segregation and binding energetics at grain boundaries in fluorite oxides, G Arora and DS Aidhy, JOURNAL OF MATERIALS CHEMISTRY A, 5, 4026-4035 (2017). (DOI: 10.1039/c6ta09895a) (abstract)
Lowest matric potential in quartz: Metadynamics evidence, C Zhang and Y Dong and Z Liu, GEOPHYSICAL RESEARCH LETTERS, 44, 1706-1713 (2017). (DOI: 10.1002/2016GL071928) (abstract)
Effects of cooling rate on particle rearrangement statistics: Rapidly cooled glasses are more ductile and less reversible, M Fan and ML Wang and K Zhang and YH Liu and J Schroers and MD Shattuck and CS O'Hern, PHYSICAL REVIEW E, 95, 022611 (2017). (DOI: 10.1103/PhysRevE.95.022611) (abstract)
Amorphization in alpha-boron: A molecular dynamics study, PA Pokatashkin and PY Korotaev and AV Yanilkin, PHYSICAL REVIEW B, 95, 064113 (2017). (DOI: 10.1103/PhysRevB.95.064113) (abstract)
Network formation and gelation in telechelic star polymers, I Wadgaonkar and A Chatterji, JOURNAL OF CHEMICAL PHYSICS, 146, 084906 (2017). (DOI: 10.1063/1.4975691) (abstract)
Rate dependence of grain boundary sliding via time-scaling atomistic simulations, F Hammami and Y Kulkarni, JOURNAL OF APPLIED PHYSICS, 121, 085303 (2017). (DOI: 10.1063/1.4977105) (abstract)
Deformation mechanisms in nanotwinned copper by molecular dynamics simulation, X Zhao and C Lu and AK Tieu and LQ Pei and L Zhang and LH Su and LH Zhan, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 687, 343-351 (2017). (DOI: 10.1016/j.msea.2016.12.061) (abstract)
How predictable is plastic damage at the atomic scale?, D Li and EW Bucholz and G Peterson and BJ Reich and JC Russ and DW Brenner, APPLIED PHYSICS LETTERS, 110, 091902 (2017). (DOI: 10.1063/1.4977420) (abstract)
A wave-dominated heat transport mechanism for negative differential thermal resistance in graphene/hexagonal boron nitride heterostructures, XK Chen and J Liu and ZH Peng and D Du and KQ Chen, APPLIED PHYSICS LETTERS, 110, 091907 (2017). (DOI: 10.1063/1.4977776) (abstract)
Evaluation of thermophysical properties of (Np,Pu)O-2 using molecular dynamics simulations, PA Bellino and HO Mosca and S Jaroszewicz, JOURNAL OF ALLOYS AND COMPOUNDS, 695, 944-951 (2017). (DOI: 10.1016/j.jallcom.2016.10.205) (abstract)
Molecular dynamics simulation on explosive boiling of liquid argon film on copper nanochannels, SW Zhang and F Hao and HM Chen and W Yuan and Y Tang and X Chen, APPLIED THERMAL ENGINEERING, 113, 208-214 (2017). (DOI: 10.1016/j.applthermaleng.2016.11.034) (abstract)
Modeling the formation of layered, amphiphilic gels, S Biswas and A Singh and A Beziau and T Kowalewski and K Matyjaszewski and AC Balazs, POLYMER, 111, 214-221 (2017). (DOI: 10.1016/j.polymer.2017.01.044) (abstract)
Interatomic Potential for Hydrocarbons on the Basis of the Modified Embedded-Atom Method with Bond Order (MEAM-BO), S Mun and AL Bowman and S Nouranian and SR Gwaltney and MI Baskes and MF Horstemeyert, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 1502-1524 (2017). (DOI: 10.1021/acs.jpca.6b11343) (abstract)
How mixing tetraglyme with the ionic liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide changes volumetric and transport properties: An experimental and computational study, A Sharma and Y Zhang and T Gohndrone and S Oh and JF Brennecke and MJ McCready and EJ Maginn, CHEMICAL ENGINEERING SCIENCE, 159, 43-57 (2017). (DOI: 10.1016/j.ces.2016.05.006) (abstract)
Water Flow inside Polamide Reverse Osmosis Membranes: A Non Equilibrium Molecular Dynamics Study, Y Song and F Xu and MJ Wei and Y Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 1715-1722 (2017). (DOI: 10.1021/acs.jpcb.6b11536) (abstract)
Reactive force field study of the molecular structure of water under thermal and electric effects: Water splitting phenomenon, CE Lopez- Plascencia and M Martinez-Negrete-Vera and R Garibay-Alonso, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 42, 4774-4781 (2017). (DOI: 10.1016/j.ijhydene.2016.12.073) (abstract)
Method to manage integration error in the Green-Kubo method, LD Oliveira and PA Greaney, PHYSICAL REVIEW E, 95, 023308 (2017). (DOI: 10.1103/PhysRevE.95.023308) (abstract)
Solid-liquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method, M Ambler and B Vorselaars and MP Allen and D Quigley, JOURNAL OF CHEMICAL PHYSICS, 146, 074701 (2017). (DOI: 10.1063/1.4975776) (abstract)
Interactions and design rules for assembly of porous colloidal mesophases, BA Lindquist and S Dutta and RB Jadrich and DJ Milliron and TM Truskett, SOFT MATTER, 13, 1335-1343 (2017). (DOI: 10.1039/c6sm02718k) (abstract)
Structure and mechanisms underlying ion transport in ternary polymer electrolytes containing ionic liquids, S Mogurampelly and V Ganesan, JOURNAL OF CHEMICAL PHYSICS, 146, 074902 (2017). (DOI: 10.1063/1.4976131) (abstract)
Molecular Simulation of the Ions Ultraconfined in the Nanometer-Channel of Calcium Silicate Hydrate: Hydration Mechanism, Dynamic Properties, and Influence on the Cohesive Strength, DS Hou and CL Hu and ZJ Li, INORGANIC CHEMISTRY, 56, 1881-1896 (2017). (DOI: 10.1021/acs.inorgchem.6b02456) (abstract)
Thermal conductivity of single-layer WSe2 by a Stillinger-Weber potential, P Norouzzadeh and DJ Singh, NANOTECHNOLOGY, 28, 075708 (2017). (DOI: 10.1088/1361-6528/aa55e1) (abstract)
Atomistic study of hydrogen embrittlement during cyclic loading: Quantitative model of hydrogen accumulation effects, X Xing and WX Chen and H Zhang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 42, 4571-4578 (2017). (DOI: 10.1016/j.ijhydene.2016.12.127) (abstract)
Atomistic calculations of dislocation core energy in aluminium, XW Zhou and RB Sills and DK Ward and RA Karnesky, PHYSICAL REVIEW B, 95, 054112 (2017). (DOI: 10.1103/PhysRevB.95.054112) (abstract)
Phase Equilibria of Water/CO2 and Water/n-Alkane Mixtures from Polarizable Models, H Jiang and IG Economou and AZ Panagiotopoulos, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 1386-1395 (2017). (DOI: 10.1021/acs.jpcb.6b12791) (abstract)
Enhanced oil recovery mechanism of CO2 water-alternating-gas injection in silica nanochannel, YG Yan and CY Li and ZH Dong and TM Fang and BJ Sun and J Zhang, FUEL, 190, 253-259 (2017). (DOI: 10.1016/j.fuel.2016.11.019) (abstract)
Molecular simulation of adsorption and thermodynamic properties on type II kerogen: Influence of maturity and moisture content, TY Zhao and XF Li and HW Zhao and MF Li, FUEL, 190, 198-207 (2017). (DOI: 10.1016/j.fuel.2016.11.027) (abstract)
An atomic-level understanding of the strengthening mechanism of aluminum matrix composites reinforced by aligned carbon nanotubes, JF Xiang and LJ Xie and SA Meguid and SQ Pang and J Yi and Y Zhang and R Liang, COMPUTATIONAL MATERIALS SCIENCE, 128, 359-372 (2017). (DOI: 10.1016/j.commatsci.2016.11.032) (abstract)
Molecular dynamics study of strain rate effects on tensile behavior of single crystal titanium nanowire, L Chang and CY Zhou and LL Wen and J Li and XH He, COMPUTATIONAL MATERIALS SCIENCE, 128, 348-358 (2017). (DOI: 10.1016/j.commatsci.2016.11.034) (abstract)
Effect of Al on the atomic structure in Zr50Cu40Al10 metallic glass, XF Zhang and SP Pan and JW Qiao and AD Lan, COMPUTATIONAL MATERIALS SCIENCE, 128, 343-347 (2017). (DOI: 10.1016/j.commatsci.2016.11.050) (abstract)
Molecular dynamics simulations of substitutional diffusion, XW Zhou and RE Jones and J Gruber, COMPUTATIONAL MATERIALS SCIENCE, 128, 331-336 (2017). (DOI: 10.1016/j.commatsci.2016.11.047) (abstract)
Impingement of edge dislocations on atomically rough contacts, RJ Dikken and BJ Thijsse and L Nicola, COMPUTATIONAL MATERIALS SCIENCE, 128, 310-319 (2017). (DOI: 10.1016/j.commatsci.2016.11.038) (abstract)
Atomistic prediction of plane stress behavior of glassy thermosets, JC Moller and GS Kedziora and SA Barr and TD Breitzman and RJ Berry, COMPUTATIONAL MATERIALS SCIENCE, 128, 257-277 (2017). (DOI: 10.1016/j.commatsci.2016.11.019) (abstract)
Simulation insight into water transport mechanisms through multilayer graphene-based membrane, M Shahbabaei and D Tang and D Kim, COMPUTATIONAL MATERIALS SCIENCE, 128, 87-97 (2017). (DOI: 10.1016/j.commatsci.2016.10.044) (abstract)
Vibration characteristics of three-dimensional metallic carbon nanostructures with interlocking hexagons pattern (T6 and T14): A molecular dynamics study, S Ajori and R Ansari and S Haghighi, COMPUTATIONAL MATERIALS SCIENCE, 128, 81-86 (2017). (DOI: 10.1016/j.commatsci.2016.10.042) (abstract)
Lattice optimization of Si-Cu interfaces on atomic scale, D Johansson and P Hansson and S Melin, COMPUTATIONAL MATERIALS SCIENCE, 128, 59-66 (2017). (DOI: 10.1016/j.commatsci.2016.11.021) (abstract)
Development of physically based atomistic microstructures: The effect on the mechanical response of polycrystals, J Gruber and H Lim and F Abdeljawad and S Foiles and GJ Tucker, COMPUTATIONAL MATERIALS SCIENCE, 128, 29-36 (2017). (DOI: 10.1016/j.commatsci.2016.07.011) (abstract)
Quantum molecular dynamics: Accelerating diffusion via parallel replica method, II Novoselov and AV Yanilkin, COMPUTATIONAL MATERIALS SCIENCE, 128, 1-7 (2017). (DOI: 10.1016/j.commatsci.2016.10.043) (abstract)
Wear and friction between smooth or rough diamond-like carbon films and diamond tips, LC Bai and N Srikanth and EA Korznikova and JA Baimova and SV Dmitriev and K Zhou, WEAR, 372, 12-20 (2017). (DOI: 10.1016/j.wear.2016.12.007) (abstract)
Interaction of hydrogen and helium with nanometric dislocation loops in tungsten assessed by atomistic calculations, P Grigorev and A Bakaev and D Terentyev and G Van Oost and JM Noterdaeme and EE Zhurkin, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 164-168 (2017). (DOI: 10.1016/j.nimb.2016.10.036) (abstract)
Ab initio study of interaction of helium with edge and screw dislocations in tungsten, A Bakaev and D Terentyev and P Grigorev and M Posselt and EE Zhurkin, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 150-154 (2017). (DOI: 10.1016/j.nimb.2016.11.036) (abstract)
Molecular dynamics simulations of the structure evolutions of Cu-Zr metallic glasses under irradiation, L Lang and ZA Tian and SF Xiao and HQ Deng and BY Ao and PH Chen and WY Hu, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 77-81 (2017). (DOI: 10.1016/j.nimb.2016.11.028) (abstract)
Simulation of ceramic materials relevant for nuclear waste management: Case of La1-xEuxPO4 solid solution, PM Kowalski and YQ Ji and Y Li and Y Arinicheva and G Beridze and S Neumeier and A Bukaemskiy and D Bosbach, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 68-72 (2017). (DOI: 10.1016/j.nimb.2016.09.029) (abstract)
Atomistic modeling and experimental studies of radiation damage in monazite-type LaPO4 ceramics, YQ Ji and PM Kowalski and S Neumeier and G Deissmann and PK Kulriya and JD Gale, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 54-58 (2017). (DOI: 10.1016/j.nimb.2016.09.031) (abstract)
Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg, ZR Pei and X Zhang and T Hickel and M Friak and S Sandlobes and B Dutta and J Neugebauer, NPJ COMPUTATIONAL MATERIALS, 3, 6 (2017). (DOI: 10.1038/s41524-017-0010-6) (abstract)
Grain-resolved kinetics and rotation during grain growth of nanocrystalline Aluminium by molecular dynamics, PW Hoffrogge and LA Barrales-Mora, COMPUTATIONAL MATERIALS SCIENCE, 128, 207-222 (2017). (DOI: 10.1016/j.commatsci.2016.11.027) (abstract)
Simulations of the inelastic response of silicon to shock compression, PG Stubley and A Higginbotham and JS Wark, COMPUTATIONAL MATERIALS SCIENCE, 128, 121-126 (2017). (DOI: 10.1016/j.commatsci.2016.11.006) (abstract)
Temperature dependent mechanical properties of graphene reinforced polymer nanocomposites - A molecular dynamics simulation, F Lin and Y Xiang and HS Shen, COMPOSITES PART B-ENGINEERING, 111, 261-269 (2017). (DOI: 10.1016/j.compositesb.2016.12.004) (abstract)
Compressive deformation of Fe nanopillar at high strain rate: Modalities of dislocation dynamics, A Dutta, ACTA MATERIALIA, 125, 219-230 (2017). (DOI: 10.1016/j.actamat.2016.11.062) (abstract)
Thermal rectification in asymmetric graphyne nanoribbons: A nonequilibrium molecular dynamics study, GP Lei and HY Cheng and HT Liu and WJ Rao, MATERIALS LETTERS, 189, 101-103 (2017). (DOI: 10.1016/j.matlet.2016.11.092) (abstract)
Tuning the thermal conductivity of silicon carbide by twin boundary: a molecular dynamics study, QF Liu and H Luo and L Wang and SP Shen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 065108 (2017). (DOI: 10.1088/1361-6463/aa553d) (abstract)
Reversible structural transition in nanoconfined ice, V Satarifard and M Mousaei and F Hadadi and J Dix and MS Fernandez and P Carbone and J Beheshtian and FM Peeters and M Neek-Amal, PHYSICAL REVIEW B, 95, 064105 (2017). (DOI: 10.1103/PhysRevB.95.064105) (abstract)
Structural aspects of the Stokes-Einstein relation breakdown in high temperature melts, CH Li and YW Luan and XJ Han and JG Li, JOURNAL OF NON-CRYSTALLINE SOLIDS, 458, 107-117 (2017). (DOI: 10.1016/j.jnoncrysol.2016.12.025) (abstract)
First-principles and classical molecular dynamics study of threshold displacement energy in beryllium, PV Vladimirov and VA Borodin, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 195-199 (2017). (DOI: 10.1016/j.nimb.2016.09.027) (abstract)
Defect production in Ar irradiated graphene membranes under different initial applied strains, J Martinez-Asencio and CJ Ruestes and E Bringa and MJ Caturla, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 44-48 (2017). (DOI: 10.1016/j.nimb.2016.09.033) (abstract)
Impact of energetic cosmic-ray ions on astrophysical ice grains, M Mainitz and C Anders and HM Urbassek, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 34-38 (2017). (DOI: 10.1016/j.nimb.2016.09.030) (abstract)
Sputtering of octatetraene by 15 keV C-60 projectiles: Comparison of reactive interatomic potentials, M Kanski and D Maciazek and M Golunski and Z Postawa, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 29-33 (2017). (DOI: 10.1016/j.nimb.2016.10.023) (abstract)
Simple model of surface roughness for binary collision sputtering simulations, SJ Lindsey and G Hobler and D Maciaiek and Z Postawa, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 17-21 (2017). (DOI: 10.1016/j.nimb.2016.09.028) (abstract)
Tunable Primary and Secondary Encapsulation of a Charged Nonspherical Nanoparticle: Insights from Brownian Dynamics Simulations, HY Chen and E Ruckenstein, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 56, 1646-1651 (2017). (DOI: 10.1021/acs.iecr.6b04488) (abstract)
Non-Schmid response of Fe3Al: The twin-antitwin slip asymmetry and non- glide shear stress effects, S Alkan and H Sehitoglu, ACTA MATERIALIA, 125, 550-566 (2017). (DOI: 10.1016/j.actamat.2016.12.019) (abstract)
Atomistic simulations of dislocations in a model BCC multicomponent concentrated solid solution alloy, SI Rao and C Varvenne and C Woodward and TA Parthasarathy and D Miracle and ON Senkov and WA Curtin, ACTA MATERIALIA, 125, 311-320 (2017). (DOI: 10.1016/j.actamat.2016.12.011) (abstract)
Large recovery of six-fold twinned nanowires of alpha-Fe, SZ Li and EKH Salje and S Jun and XD Ding, ACTA MATERIALIA, 125, 296-302 (2017). (DOI: 10.1016/j.actamat.2016.12.002) (abstract)
Suppression of vacancy cluster growth in concentrated solid solution alloys, SJ Zhao and G Velisa and HZ Xue and HB Bei and WJ Weber and YW Zhang, ACTA MATERIALIA, 125, 231-237 (2017). (DOI: 10.1016/j.actamat.2016.11.050) (abstract)
Highly choreographed atomic motion and mechanism of interface amorphization, YY Zhu and GL Liao and TL Shi and ZR Tang and M Li, ACTA MATERIALIA, 125, 69-80 (2017). (DOI: 10.1016/j.actamat.2016.11.055) (abstract)
Improved tensile and buckling behavior of defected carbon nanotubes utilizing boron nitride coating - A molecular dynamic study, H Badjian and AR Setoodeh, PHYSICA B-CONDENSED MATTER, 507, 156-163 (2017). (DOI: 10.1016/j.physb.2016.12.006) (abstract)
Modeling the molecular structure of the carbon fiber/polymer interphase for multiscale analysis of composites, JP Johnston and B Koo and N Subramanian and A Chattopadhyay, COMPOSITES PART B-ENGINEERING, 111, 27-36 (2017). (DOI: 10.1016/j.compositesb.2016.12.008) (abstract)
Modeling of amorphous SiCxO6/5 by classical molecular dynamics and first principles calculations, NB Liao and M Zhang and HM Zhou and W Xue, SCIENTIFIC REPORTS, 7, 42705 (2017). (DOI: 10.1038/srep42705) (abstract)
Robust microscale superlubricity under high contact pressure enabled by graphene-coated microsphere, SW Liu and HP Wang and Q Xu and TB Ma and G Yu and CH Zhang and DC Geng and ZW Yu and SG Zhang and WZ Wang and YZ Hu and H Wang and JB Luo, NATURE COMMUNICATIONS, 8, 14029 (2017). (DOI: 10.1038/ncomms14029) (abstract)
Unraveling the Agglomeration Mechanism in Charged Block Copolymer and Surfactant Complexes, JM Borreguero and PA Pincus and BG Sumpter and M Goswami, MACROMOLECULES, 50, 1193-1205 (2017). (DOI: 10.1021/acs.macromol.6b02319) (abstract)
Molecular dynamics study of thermal transport in a dinaphtho2,3-b:2 ',3 '-fthieno3,2-bthiophene (DNTT) organic semiconductor, XY Wang and JC Zhang and Y Chen and PKL Chan, NANOSCALE, 9, 2262-2271 (2017). (DOI: 10.1039/c6nr08682a) (abstract)
Soft nanoparticles: nano ionic networks of associated ionic polymers, D Aryal and GS Grest and D Perahia, NANOSCALE, 9, 2117-2122 (2017). (DOI: 10.1039/c6nr09206c) (abstract)
The effect of electrostatic boundaries in molecular simulations: symmetry matters, C Pan and SS Yi and ZH Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 4861-4876 (2017). (DOI: 10.1039/c6cp07406e) (abstract)
Molecular dynamics simulations of the effect of waviness and agglomeration of CNTs on interface strength of thermoset nanocomposites, AR Alian and SA Meguid, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 4426-4434 (2017). (DOI: 10.1039/c6cp07464b) (abstract)
Nanoscale Structure and Morphology of Sulfonated Polyphenylenes via Atomistic Simulations, LJ Abbott and AL Frischknecht, MACROMOLECULES, 50, 1184-1192 (2017). (DOI: 10.1021/acs.macromol.6b02232) (abstract)
Anisotropic Three-Particle Interactions between Spherical Polymer Grafted Nanoparticles in a Polymer Matrix, TY Tang and G Arya, MACROMOLECULES, 50, 1167-1183 (2017). (DOI: 10.1021/acs.macromol.6b01936) (abstract)
Designing Sequence-Specific Copolymer Compatibilizers Using a Molecular-Dynamics-Simulation-Based Genetic Algorithm, V Meenakshisundaram and JH Hung and TK Patra and DS Simmons, MACROMOLECULES, 50, 1155-1166 (2017). (DOI: 10.1021/acs.macromol.6b01747) (abstract)
Depletion attraction of sheet-like ion aggregates in low-dielectric ionomer melts, KR Lu and JK Maranas and ST Milner, JOURNAL OF CHEMICAL PHYSICS, 146, 064901 (2017). (DOI: 10.1063/1.4973931) (abstract)
Parametric analysis of mechanically driven compositional patterning in SiGe substrates, D Kaiser and SM Han and T Sinno, JOURNAL OF APPLIED PHYSICS, 121, 065303 (2017). (DOI: 10.1063/1.4976016) (abstract)
Boundary-dependent mechanical properties of graphene annular under in- plane circular shearing via atomistic simulations, YF Li and QL Lin and DX Cui, SCIENTIFIC REPORTS, 7, 41767 (2017). (DOI: 10.1038/srep41767) (abstract)
Sequence-dependent association of alginate with sodium and calcium counterions, H Hecht and S Srebnik, CARBOHYDRATE POLYMERS, 157, 1144-1152 (2017). (DOI: 10.1016/j.carbpol.2016.10.081) (abstract)
Thermal boundary resistance from transient nanocalorimetry: A multiscale modeling approach, C Caddeo and C Melis and A Ronchi and C Giannetti and G Ferrini and R Rurali and L Colombo and F Banfi, PHYSICAL REVIEW B, 95, 085306 (2017). (DOI: 10.1103/PhysRevB.95.085306) (abstract)
Jamming of Semiflexible Polymers, RS Hoy, PHYSICAL REVIEW LETTERS, 118, 068002 (2017). (DOI: 10.1103/PhysRevLett.118.068002) (abstract)
Theoretical Study of the Interfacial Force-Field, Thermodynamic Property, and Heat Stress for Plastic Bonded Explosives, Y Long and J Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 2778-2788 (2017). (DOI: 10.1021/acs.jpcc.6b11203) (abstract)
Ni Nanoindentation at the Nanoscale: Atomic Rearrangements at the Ni-C Interface, F Tavazza and B Kuhr and D Farkas and LE Levine, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 2643-2651 (2017). (DOI: 10.1021/acs.jpcc.6b09182) (abstract)
Interactions of hydrogen with amorphous hafnium oxide, M Kaviani and VV Afanas'ev and AL Shluger, PHYSICAL REVIEW B, 95, 075117 (2017). (DOI: 10.1103/PhysRevB.95.075117) (abstract)
Collective nonaffine displacements in amorphous materials during large- amplitude oscillatory shear, NV Priezjev, PHYSICAL REVIEW E, 95, 023002 (2017). (DOI: 10.1103/PhysRevE.95.023002) (abstract)
Effect of crystallographic orientation on nanomechanical modelling of an iron single crystal cracked cantilever beam, J Skogsrud and C Thaulow, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 685, 274-283 (2017). (DOI: 10.1016/j.msea.2016.12.060) (abstract)
Molecular dynamics study of the interfacial thermal conductance of multi-walled carbon nanotubes and van der Waals force induced deformation, QY Rong and C Shao and H Bao, JOURNAL OF APPLIED PHYSICS, 121, 054302 (2017). (DOI: 10.1063/1.4975032) (abstract)
Molecular dynamics simulations of flame propagation along a monopropellant PETN coupled with multi-walled carbon nanotubes, S Jain and G Mo and L Qiao, JOURNAL OF APPLIED PHYSICS, 121, 054902 (2017). (DOI: 10.1063/1.4975472) (abstract)
A comparison of the uniaxial deformation of copper and nickel (1119) surfaces: a molecular dynamics study, N Puksic and M Jenko and M Godec and PJ McGuiness, SCIENTIFIC REPORTS, 7, 42234 (2017). (DOI: 10.1038/srep42234) (abstract)
Alloying propagation in nanometric Ni/Al multilayers: A molecular dynamics study, V Turlo and O Politano and F Baras, JOURNAL OF APPLIED PHYSICS, 121, 055304 (2017). (DOI: 10.1063/1.4975474) (abstract)
The peeling behavior of nanowires and carbon nanotubes from a substrate using continuum modeling, Y Li and Y Xiong and ZK Zhou and BX Tang and ZY Yang and JH Zhao, JOURNAL OF APPLIED PHYSICS, 121, 054303 (2017). (DOI: 10.1063/1.4975054) (abstract)
Mechanism and crucial parameters on GaN nanocluster formation in a silica matrix, J Kioseoglou and M Katsikini and K Termentzidis and I Karakostas and EC Paloura, JOURNAL OF APPLIED PHYSICS, 121, 054301 (2017). (DOI: 10.1063/1.4975200) (abstract)
Axial tensile strain effects on the contact thermal conductance between cross contacted single-walled carbon nanotubes, WY Chen and JK Yang and ZY Wei and CH Liu and KD Bi and YF Chen, JOURNAL OF APPLIED PHYSICS, 121, 054310 (2017). (DOI: 10.1063/1.4975466) (abstract)
Deep eutectic solvents: similia similibus solvuntur?, S Zahn, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 4041-4047 (2017). (DOI: 10.1039/c6cp08017k) (abstract)
Thermal conductivity calculation in anisotropic crystals by molecular dynamics: Application to alpha-Fe2O3, J Severin and P Jund, JOURNAL OF CHEMICAL PHYSICS, 146, 054505 (2017). (DOI: 10.1063/1.4974933) (abstract)
On the applicability of density dependent effective interactions in cluster-forming systems, M Montes-Saralegui and G Kahl and A Nikoubashman, JOURNAL OF CHEMICAL PHYSICS, 146, 054904 (2017). (DOI: 10.1063/1.4975164) (abstract)
Diverging Time Scale in the Dimensional Crossover for Liquids in Strong Confinement, S Mandal and T Franosch, PHYSICAL REVIEW LETTERS, 118, 065901 (2017). (DOI: 10.1103/PhysRevLett.118.065901) (abstract)
Room temperature nanojoining of Cu-Ag core-shell nanoparticles and nanowires', JQ Wang and SH Shin, JOURNAL OF NANOPARTICLE RESEARCH, 19, 53 (2017). (DOI: 10.1007/s11051-017-3761-6) (abstract)
The torsional mechanical properties of copper nanowires supported by carbon nanotubes, H Huan and B Fu and X Ye, PHYSICS LETTERS A, 381, 481-488 (2017). (DOI: 10.1016/j.physleta.2016.11.017) (abstract)
Design of Nano Screw Pump for Water Transport and its Mechanisms, LY Wang and HA Wu and FC Wang, SCIENTIFIC REPORTS, 7, 41717 (2017). (DOI: 10.1038/srep41717) (abstract)
Tailoring thermal transport properties of graphene by nitrogen doping, TT Zhang and JH Li and YW Cao and LY Zhu and GB Chen, JOURNAL OF NANOPARTICLE RESEARCH, 19, 48 (2017). (DOI: 10.1007/s11051-017-3749-2) (abstract)
Diabat Interpolation for Polymorph Free-Energy Differences, K Kamat and B Peters, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 655-660 (2017). (DOI: 10.1021/acs.jpclett.6b02795) (abstract)
Intrinsic Superhydrophilicity of Titania-Terminated Surfaces, S Kawasaki and E Holmstrom and R Takahashi and P Spijker and AS Foster and H Onishi and M Lippmaa, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 2268-2275 (2017). (DOI: 10.1021/acs.jpcc.6b12130) (abstract)
Thermal conductance of Teflon and Polyethylene: Insight from an atomistic, single-molecule level, M Buerkle and Y Asai, SCIENTIFIC REPORTS, 7, 41898 (2017). (DOI: 10.1038/srep41898) (abstract)
Heterogeneous Nucleation of an n-Alkane on Tetrahedrally Coordinated Crystals, AJ Bourque and CR Locker and GC Rutledge, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 904-911 (2017). (DOI: 10.1021/acs.jpcb.6b12590) (abstract)
Formation, dissolution and properties of surface nanobubbles, ZZ Che and PE Theodorakis, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 487, 123-129 (2017). (DOI: 10.1016/j.jcis.2016.10.027) (abstract)
Molecular dynamics study on the grain size, temperature, and stress dependence of creep behavior in nanocrystalline nickel, K Nie and WP Wu and XL Zhang and SM Yang, JOURNAL OF MATERIALS SCIENCE, 52, 2180-2191 (2017). (DOI: 10.1007/s10853-016-0506-3) (abstract)
Growth of zinc oxide nanorod structures: pressure controlled hydrothermal process and growth mechanism, R Vasireddi and B Javvaji and H Vardhan and DR Mahapatra and GM Hegde, JOURNAL OF MATERIALS SCIENCE, 52, 2007-2020 (2017). (DOI: 10.1007/s10853-016-0489-0) (abstract)
Beat vibration of hybrid boron nitride-carbon nanotubes - A new avenue to atomic-scale mass sensing, J Zhang and CY Wang, COMPUTATIONAL MATERIALS SCIENCE, 127, 270-276 (2017). (DOI: 10.1016/j.commatsci.2016.11.014) (abstract)
Reliable Molecular Dynamics: Uncertainty quantification using interval analysis in molecular dynamics simulation, AV Tran and Y Wang, COMPUTATIONAL MATERIALS SCIENCE, 127, 141-160 (2017). (DOI: 10.1016/j.commatsci.2016.10.021) (abstract)
Strain induced polymorphism and band structure modulation in low- temperature 2,7-dioctyl1benzothieno3,2-b1benzothiophene single crystal, JF Chen and W Shi and YQ Jiang and D Wang and ZG Shuai, SCIENCE CHINA-CHEMISTRY, 60, 275-283 (2017). (DOI: 10.1007/s11426-016-0240-y) (abstract)
Shear- thinning of molecular fluids in Couette flow, BV Raghavan and M Ostoja-Starzewski, PHYSICS OF FLUIDS, 29, 023103 (2017). (DOI: 10.1063/1.4976319) (abstract)
Molecular dynamics simulation of strong shock waves propagating in dense deuterium, taking into consideration effects of excited electrons, H Liu and Y Zhang and W Kang and P Zhang and HL Duan and XT He, PHYSICAL REVIEW E, 95, 023201 (2017). (DOI: 10.1103/PhysRevE.95.023201) (abstract)
Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field, JR Vella and M Chen and FH Stillinger and EA Carter and PG Debenedetti and AZ Panagiotopoulos, PHYSICAL REVIEW B, 95, 064202 (2017). (DOI: 10.1103/PhysRevB.95.064202) (abstract)
Carbon adsorption on and diffusion through the Fe(110) surface and in bulk: Developing a new strategy for the use of empirical potentials in complex material set-ups, IH Sahputra and A Chakrabarty and O Restrepo and O Bouhali and N Mousseau and CS Becquart and F El-Mellouhi, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 254, 1600408 (2017). (DOI: 10.1002/pssb.201600408) (abstract)
Ultralow thermal conductivity of silicon nanowire arrays by molecular dynamics simulation, T Zhang and X Xiong and M Liu and GA Cheng and RT Zheng and J Xu and L Wei, MATERIALS RESEARCH EXPRESS, 4, 025029 (2017). (DOI: 10.1088/2053-1591/aa584d) (abstract)
Relationships between molecular structure and thermomechanical properties of bio-based thermosetting polymers, JH Yang and A Srikanth and C Jang and CF Abrams, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 285-292 (2017). (DOI: 10.1002/polb.24270) (abstract)
A review of predictive nonlinear theories for multiscale modeling of heterogeneous materials, K Matous and MGD Geers and VG Kouznetsova and A Gillman, JOURNAL OF COMPUTATIONAL PHYSICS, 330, 192-220 (2017). (DOI: 10.1016/j.jcp.2016.10.070) (abstract)
Using discrete multi-physics for detailed exploration of hydrodynamics in an in vitro colon system, A Alexiadis and K Stamatopoulos and W Wen and HK Batchelor and S Bakalis and M Barigou and MJH Simmons, COMPUTERS IN BIOLOGY AND MEDICINE, 81, 188-198 (2017). (DOI: 10.1016/j.compbiomed.2017.01.003) (abstract)
Effect of hydrogenation and curvature of rotor on the rotation transmission of a curved nanobearing, ZL Gao and HF Cai and J Shi and LN Liu and Z Chen and Y Wang, COMPUTATIONAL MATERIALS SCIENCE, 127, 295-300 (2017). (DOI: 10.1016/j.commatsci.2016.10.037) (abstract)
Atomistic simulation of hydrogen-assisted ductile-to-brittle transition in alpha-iron, X Xing and MS Yu and WX Chen and H Zhang, COMPUTATIONAL MATERIALS SCIENCE, 127, 211-221 (2017). (DOI: 10.1016/j.commatsci.2016.10.033) (abstract)
Polymorphic germanium films forming in slit nanopore, YZ He and H Li and YW Sui and FX Wei and QK Meng and JQ Qi, COMPUTATIONAL MATERIALS SCIENCE, 127, 187-193 (2017). (DOI: 10.1016/j.commatsci.2016.10.041) (abstract)
Vibrational spectrum and entropy in simulation of melting, DV Minakov and PR Levashov and VB Fokin, COMPUTATIONAL MATERIALS SCIENCE, 127, 42-47 (2017). (DOI: 10.1016/j.commatsci.2016.10.023) (abstract)
Reaction characteristics and iron aluminides products analysis of planar interfacial Al/alpha-Fe2O3 nanolaminate, LZ Lin and XL Cheng and B Ma, COMPUTATIONAL MATERIALS SCIENCE, 127, 29-41 (2017). (DOI: 10.1016/j.commatsci.2016.10.009) (abstract)
Transformation-induced plasticity in bulk metallic glass composites evidenced by in-situ neutron diffraction, Y Wu and D Ma and QK Li and AD Stoica and WL Song and H Wang and XJ Liu and GM Stoica and GY Wang and K An and XL Wang and M Li and ZP Lu, ACTA MATERIALIA, 124, 478-488 (2017). (DOI: 10.1016/j.actamat.2016.11.029) (abstract)
Nonhysteretic superelasticity and strain hardening in a copper bicrystal with a Sigma 3{112} twin boundary, WS Yu and SP Shen and YL Liu and WZ Han, ACTA MATERIALIA, 124, 30-36 (2017). (DOI: 10.1016/j.actamat.2016.10.062) (abstract)
Hand-Held Femtogram Detection of Hazardous Picric Acid with Hydrophobic Ag Nanopillar SERS Substrates and Mechanism of Elasto-Capillarity, A Hakonen and FC Wang and PO Andersson and H Wingfors and T Rindzevicius and MS Schmidt and VR Soma and SC Xu and YQ Li and A Boisen and HA Wu, ACS SENSORS, 2, 198-202 (2017). (DOI: 10.1021/acssensors.6b00749) (abstract)
Comparing Solvophobic and Multivalent Induced Collapse in Polyelectrolyte Brushes, NE Jackson and BK Brettmann and V Vishwanath and M Tirrell and JJ de Pablo, ACS MACRO LETTERS, 6, 155-160 (2017). (DOI: 10.1021/acsmacrolett.6b00837) (abstract)
Hadoop-based replica exchange over heterogeneous distributed cyberinfrastructures, R Platania and S Shams and CH Chiu and N Kim and J Kim and SJ Park, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 29, e3878 (2017). (DOI: 10.1002/cpe.3878) (abstract)
Unveiling the Impact of Regioisomerism Defects in the Glass Transition Temperature of PVDF by the Mean of the Activation Energy, N Anousheh and F Godey and A Soldera, JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY, 55, 419-426 (2017). (DOI: 10.1002/pola.28407) (abstract)
Out-of-plane bending of carbon nanotube films, F Pan and YL Chen and YL Liu and ZY Guo, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 106, 183-199 (2017). (DOI: 10.1016/j.ijsolstr.2016.11.020) (abstract)
Identifying self-interstitials of bcc and fcc crystals in molecular dynamics, S Bukkuru and U Bhardwaj and M Warrier and ADP Rao and MC Valsakumar, JOURNAL OF NUCLEAR MATERIALS, 484, 258-269 (2017). (DOI: 10.1016/j.jnucmat.2016.12.010) (abstract)
Radiation damage in gallium-stabilized delta-plutonium with helium bubbles, FC Wu and P Wang and XY Liu and HA Wu, JOURNAL OF NUCLEAR MATERIALS, 484, 7-15 (2017). (DOI: 10.1016/j.jnucmat.2016.11.018) (abstract)
The high-temperature heat capacity of the (Th,U)O-2 and (U,Pu)O-2 solid solutions, SO Valu and O Benes and D Manara and RJM Konings and MWD Cooper and RW Grimes and C Gueneau, JOURNAL OF NUCLEAR MATERIALS, 484, 1-6 (2017). (DOI: 10.1016/j.jnucmat.2016.11.010) (abstract)
Temperature Dependence Discontinuity in the Stability of Manganese- Doped Ceria Nanocrystals, LJ Wu and PP Dholabhai and BP Uberuaga and RHR Castro, CRYSTAL GROWTH & DESIGN, 17, 446-453 (2017). (DOI: 10.1021/acs.cgd.6b01193) (abstract)
Variability of non-Schmid effects in grain boundary dislocation nucleation criteria, RD Wyman and DT Fullwood and RH Wagoner and ER Homer, ACTA MATERIALIA, 124, 588-597 (2017). (DOI: 10.1016/j.actamat.2016.11.005) (abstract)
Al-3(Sc,Zr)-based precipitates in Al-Mg alloy: Effect of severe deformation, Y Buranova and V Kulitskiy and M Peterlechner and A Mogucheva and R Kaibyshev and SV Divinski and G Wilde, ACTA MATERIALIA, 124, 210-224 (2017). (DOI: 10.1016/j.actamat.2016.10.064) (abstract)
Effects of pore design on mechanical properties of nanoporous silicon, N Winter and M Becton and LY Zhang and XQ Wang, ACTA MATERIALIA, 124, 127-136 (2017). (DOI: 10.1016/j.actamat.2016.11.006) (abstract)
A universal method to calculate the surface energy density of spherical surfaces in crystals, J Wang and JJ Bian and XR Niu and GF Wang, ACTA MECHANICA SINICA, 33, 77-82 (2017). (DOI: 10.1007/s10409-016-0605-z) (abstract)
Modelling the morphology and thermomechanical behaviour of low-bandgap conjugated polymers and bulk heterojunction films, SE Root and NE Jackson and S Savagatrup and G Arya and DJ Lipomi, ENERGY & ENVIRONMENTAL SCIENCE, 10, 558-569 (2017). (DOI: 10.1039/c6ee03456j) (abstract)
Enhanced Cell Capture on Functionalized Graphene Oxide Nanosheets through Oxygen Clustering, NM Bardhan and PV Kumar and ZY Li and HL Ploegh and JC Grossman and AM Belcher and GY Chen, ACS NANO, 11, 1548-1558 (2017). (DOI: 10.1021/acsnano.6b06979) (abstract)
Molecular Tuning of the Vibrational Thermal Transport Mechanisms in Fullerene Derivative Solutions, CJ Szwejkowski and A Giri and R Warzoha and BF Donovan and B Kaehr and PE Hopkins, ACS NANO, 11, 1389-1396 (2017). (DOI: 10.1021/acsnano.6b06499) (abstract)
Effect of Amorphisation on the Thermal Properties of Nanostructured Membranes, K Termentzidis and M Verdier and D Lacroix, ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 72, 189-192 (2017). (DOI: 10.1515/zna-2016-0384) (abstract)
Molecular dynamics study of stability and disintegration of long rod- like micelles: Dodecyltrimethylammonium chloride in solutions of hydroxybenzoates, J Gujt and M Bester-Rogac and E Spohr, JOURNAL OF MOLECULAR LIQUIDS, 228, 150-159 (2017). (DOI: 10.1016/j.molliq.2016.09.067) (abstract)
Cluster formation of NaCl in bulk solutions: Arithmetic vs. geometric combination rules, AK Giri and E Spohr, JOURNAL OF MOLECULAR LIQUIDS, 228, 63-70 (2017). (DOI: 10.1016/j.molliq.2016.09.089) (abstract)
Polydopamine and eumelanin molecular structures investigated with ab initio calculations, CT Chen and FJ Martin-Martinez and GS Jung and MJ Buehler, CHEMICAL SCIENCE, 8, 1631-1641 (2017). (DOI: 10.1039/c6sc04692d) (abstract)
Trapping a Knot into Tight Conformations by Intra-Chain Repulsions, L Dai and PS Doyle, POLYMERS, 9, 57 (2017). (DOI: 10.3390/polym9020057) (abstract)
Defect Engineering: A Path toward Exceeding Perfection, H Attariani and K Momeni and K Adkins, ACS OMEGA, 2, 663-669 (2017). (DOI: 10.1021/acsomega.6b00500) (abstract)
THE INFLUENCE OF THE SURFACE ORIENTATION ON THE MORPHOLOGY DURING HOMOEPITAXIAL GROWTH OF NICKEL BY MOLECULAR DYNAMICS SIMULATION, A Hassani and A Makan and K Sbiaai and A Tabyaoui and A Hasnaoui, SURFACE REVIEW AND LETTERS, 24, 1750019 (2017). (DOI: 10.1142/S0218625X17500196) (abstract)
Investigation of the local environment of Eu3+ in a silicophosphate glass using site-selective spectroscopy and Molecular Dynamics simulations, F Ben Slimen and M Haouari and H Ben Ouada and D Guichaoua and P Raso and X Bidault and J Turlier and N Gaumer and S Chaussedent, OPTICAL MATERIALS, 64, 479-488 (2017). (DOI: 10.1016/j.optmat.2017.01.002) (abstract)
Computer synthesis of hypercrosslinked polystyrene: All-atom simulations, AA Lazutin and AA Glagoleva and VV Vasilevskaya and AR Khokhlov, LOW TEMPERATURE PHYSICS, 43, 244-247 (2017). (DOI: 10.1063/1.4977588) (abstract)
Constitutive response of calcium-silicate-hydrate layers under combined loading, SD Palkovic and S Yip and O Buyukozturk, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 100, 713-723 (2017). (DOI: 10.1111/jace.14628) (abstract)
Viscosity of heptane-toluene mixtures. Comparison of molecular dynamics and group contribution methods, AM Velasquez and BA Hoyos, JOURNAL OF MOLECULAR MODELING, 23, 58 (2017). (DOI: 10.1007/s00894-017-3223-1) (abstract)
A Computational Approach for Modeling Neutron Scattering Data from Lipid Bilayers, JMY Carrillo and J Katsaras and BG Sumpter and R Ashkar, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 916-925 (2017). (DOI: 10.1021/acs.jctc.6b00968) (abstract)
Glide mobility of the 1/2 1101(001) edge dislocation in UO2 from molecular dynamics simulation, AV Lunev and AY Kuksin and SV Starikov, INTERNATIONAL JOURNAL OF PLASTICITY, 89, 85-95 (2017). (DOI: 10.1016/j.ijplas.2016.11.004) (abstract)
Investigation of the micro-mechanics of sand-rubber mixtures at very small strains, JCL Perez and CY Kwok and K Senetakis, GEOSYNTHETICS INTERNATIONAL, 24, 30-44 (2017). (DOI: 10.1680/jgein.16.00013) (abstract)
Large Scale Molecular Model Construction of Xishan Bituminous Coal, ZQ Zhang and QN Kang and S Wei and T Yun and GC Yan and KF Yan, ENERGY & FUELS, 31, 1310-1317 (2017). (DOI: 10.1021/acs.energyfuels.6b02623) (abstract)
A molecular dynamics investigation of n-alkanes vaporizing into nitrogen: transition from subcritical to supercritical, GY Mo and L Qiao, COMBUSTION AND FLAME, 176, 60-71 (2017). (DOI: 10.1016/j.combustflame.2016.09.028) (abstract)
Healing mechanism of nanocrack in nanocrystalline metals during creep process, M Meraj and S Pal, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 123 (2017). (DOI: 10.1007/s00339-017-0760-5) (abstract)
Entropy and transport properties of liquid metals along the melting curve, QL Cao and PP Wang and JX Shao and FH Wang, AIP ADVANCES, 7, 025115 (2017). (DOI: 10.1063/1.4976824) (abstract)
WI-USHER: A grid-based parallel algorithm for particle insertion in hybrid atomistic-continuum method, Q Wang and XH Xu and S Ye and C Li and XG Ren and XJ Yang, ADVANCES IN MECHANICAL ENGINEERING, 9, 1687814017691895 (2017). (DOI: 10.1177/1687814017691895) (abstract)
Effect of temperature on the growth of a- axis ZnO films: a reactive force field-based molecular dynamics study, YL Liu and CH Dong and BZ Sun and Y Qi, JOURNAL OF MATERIALS RESEARCH, 32, 522-529 (2017). (DOI: 10.1557/jmr.2016.491) (abstract)
Cavitation of water by volume-controlled stretching, P Wang and W Gao and J Wilkerson and KM Liechti and R Huang, EXTREME MECHANICS LETTERS, 11, 59-67 (2017). (DOI: 10.1016/j.eml.2016.12.004) (abstract)
Microscopic Description of the Granular Fluidity Field in Nonlocal Flow Modeling, Q Zhang and K Kamrin, PHYSICAL REVIEW LETTERS, 118, 058001 (2017). (DOI: 10.1103/PhysRevLett.118.058001) (abstract)
Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface, K Choudhary and FYP Congo and T Liang and C Becker and RG Hennig and F Tavazza, SCIENTIFIC DATA, 4, 160125 (2017). (DOI: 10.1038/sdata.2016.125) (abstract)
Transport Diffusion of Light Gases in Polyethylene Using Atomistic Simulations, RC Dutta and SK Bhatia, LANGMUIR, 33, 936-946 (2017). (DOI: 10.1021/acs.langmuir.6b04037) (abstract)
A strong diffusive ion mode in dense ionized matter predicted by Langevin dynamics, P Mabey and S Richardson and TG White and LB Fletcher and SH Glenzer and NJ Hartley and J Vorberger and DO Gericke and G Gregori, NATURE COMMUNICATIONS, 8, 14125 (2017). (DOI: 10.1038/ncomms14125) (abstract)
Colloidal polycrystalline monolayers under oscillatory shear, I Buttinoni and M Steinacher and HT Spanke and J Pokki and S Bahmann and B Nelson and G Foffi and L Isa, PHYSICAL REVIEW E, 95, 012610 (2017). (DOI: 10.1103/PhysRevE.95.012610) (abstract)
Thermal transport across nanoparticle-fluid interfaces: the interplay of interfacial curvature and nanoparticle-fluid interactions, AS Tascini and J Armstrong and E Chiavazzo and M Fasano and P Asinari and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 3244-3253 (2017). (DOI: 10.1039/c6cp06403e) (abstract)
On the domain size effect of thermal conductivities from equilibrium and nonequilibrium molecular dynamics simulations, ZY Wang and XL Ruan, JOURNAL OF APPLIED PHYSICS, 121, 044301 (2017). (DOI: 10.1063/1.4974884) (abstract)
Shock-induced migration of Sigma 3 < 110 > grain boundaries in Cu, XJ Long and L Wang and B Li and J Zhu and SN Luo, JOURNAL OF APPLIED PHYSICS, 121, 045904 (2017). (DOI: 10.1063/1.4974958) (abstract)
Probing the triplet correlation function in liquid water by experiments and molecular simulations, D Dhabal and KT Wikfeldt and LB Skinner and C Chakravarty and HK Kashyap, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 3265-3278 (2017). (DOI: 10.1039/c6cp07599a) (abstract)
Surfactants adsorption on crossing stripes and steps, M Suttipong and BP Grady and A Striolo, SOFT MATTER, 13, 862-874 (2017). (DOI: 10.1039/c6sm01854h) (abstract)
Sorting ring polymers by knot type with modulated nanochannels, M Marenda and E Orlandini and C Micheletti, SOFT MATTER, 13, 795-802 (2017). (DOI: 10.1039/c6sm02551j) (abstract)
Examining the role of fluctuations in the early stages of homogenous polymer crystallization with simulation and statistical learning, PM Welch, JOURNAL OF CHEMICAL PHYSICS, 146, 044901 (2017). (DOI: 10.1063/1.4973346) (abstract)
Molecular dynamics simulations of polymer crystallization under confinement: Entanglement effect, CF Luo and M Kroger and JU Sommer, POLYMER, 109, 71-84 (2017). (DOI: 10.1016/j.polymer.2016.12.011) (abstract)
Effect of rate dependence of crack propagation processes on amorphization in Al, PT Li and YQ Yang and X Luo and N Jin and G Liu and CD Kou and ZQ Feng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 684, 71-77 (2017). (DOI: 10.1016/j.msea.2016.12.053) (abstract)
H-2/CH4 Gas Separation by Variation in Pore Geometry of Nanoporous Graphene, B Raghavan and T Gupta, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 1904-1909 (2017). (DOI: 10.1021/acs.jpcc.6b08662) (abstract)
H4-alkanes: A new class of hydrogen storage material?, D Harrison and E Welchman and T Thonhauser, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 42, 2223-2228 (2017). (DOI: 10.1016/j.ijhydene.2016.12.144) (abstract)
Modeling of Extended N-H Solids at High Pressures, IG Batyrev, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 638-647 (2017). (DOI: 10.1021/acs.jpca.6b08255) (abstract)
Surface Orientation and Temperature Effects on the Interaction of Silicon with Water: Molecular Dynamics Simulations Using ReaxFF Reactive Force Field, JL Wen and TB Ma and WW Zhang and ACT van Duin and XC Lu, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 587-594 (2017). (DOI: 10.1021/acs.jpca.6b11310) (abstract)
Dynamic Fluctuation of U3+ Coordination Structure in the Molten LiCl- KCl Eutectic via First Principles Molecular Dynamics Simulations, XJ Li and J Song and SP Shi and LM Yan and ZC Zhang and T Jiang and SM Peng, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 571-578 (2017). (DOI: 10.1021/acs.jpca.6b10193) (abstract)
Multiscale Computational Design of Core/Shell Nanoparticles for Oxygen Reduction Reaction, ZZ Chen and X Zhang and G Lu, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 1964-1973 (2017). (DOI: 10.1021/acs.jpcc.6b11337) (abstract)
Thermoelectric properties of crystalline and amorphous polypyrrole: A computational study, C Li and H Ma and ZT Tian, APPLIED THERMAL ENGINEERING, 111, 1441-1447 (2017). (DOI: 10.1016/j.applthermaleng.2016.08.154) (abstract)
Thermal conductivity of graphene nanoribbons under shear deformation: A molecular dynamics simulation, C Zhang and XL Hao and CX Wang and N Wei and T Rabczuk, SCIENTIFIC REPORTS, 7, 41398 (2017). (DOI: 10.1038/srep41398) (abstract)
Molecular dynamics simulation of the plastic behavior anisotropy of shock-compressed monocrystal nickel, YZ Chen and LC Zhou and WF He and Y Sun and YH Li and Y Jiao and SH Luo, EUROPEAN PHYSICAL JOURNAL B, 90, 16 (2017). (DOI: 10.1140/epjb/e2016-70388-7) (abstract)
Insight into the Dispersion Mechanism of Polymer-Grafted Nanorods in Polymer Nanocomposites: A Molecular Dynamics Simulation Study, JX Shen and X Li and XJ Shen and J Liu, MACROMOLECULES, 50, 687-699 (2017). (DOI: 10.1021/acs.macromol.6b02284) (abstract)
Molecular-Scale Biophysical Modulation of an Endothelial Membrane by Oxidized Phospholipids, MAA Ayee and E LeMaster and TP Shingh and DK Singh and N Barbera and D Soni and C Tiruppathi and PV Subbaiah and E Berdyshev and I Bronova and M Cho and BS Akpa and I Levitan, BIOPHYSICAL JOURNAL, 112, 325-338 (2017). (DOI: 10.1016/j.bpj.2016.12.002) (abstract)
Molecular Dynamics Simulation of Alkylthiol Self-Assembled Monolayers on Liquid Mercury, A Iakovlev and D Bedrov and M Muller, LANGMUIR, 33, 744-754 (2017). (DOI: 10.1021/acs.langmuir.6b03774) (abstract)
Contorted Octabenzocircumbiphenyl Sorts Semiconducting Single Walled Carbon Nanotubes with Structural Specificity, J Gao and N Sengar and Y Wu and S Jockusch and C Nuckolls and P Clancy and YL Loo, CHEMISTRY OF MATERIALS, 29, 595-604 (2017). (DOI: 10.1021/acs.chemmater.6b04018) (abstract)
The contribution of propagons and diffusons in heat transport through calcium-silicate-hydrates, Y Zhou and A Morshedifard and J Lee and MJA Qomi, APPLIED PHYSICS LETTERS, 110, 043104 (2017). (DOI: 10.1063/1.4975159) (abstract)
Directional melting of alumina via polarized microwave heating, Y Hu and A Nakano and J Wang, APPLIED PHYSICS LETTERS, 110, 044102 (2017). (DOI: 10.1063/1.4973698) (abstract)
On the role of the termolecular reactions 2O(2) + H-2 -> 2HO(2) and 2O(2) + H-2 -> H + HO2 + O-2 in formation of the first radicals in hydrogen combustion: ab initio predictions of energy barriers, M Monge- Palacios and H Rafatijo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 2175-2185 (2017). (DOI: 10.1039/c6cp07029a) (abstract)
Bridging the gap between atomistic and macroscopic models of homogeneous nucleation, BQ Cheng and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 146, 034106 (2017). (DOI: 10.1063/1.4973883) (abstract)
DNA packaging in viral capsids with peptide arms, QQ Cao and M Bachmann, SOFT MATTER, 13, 600-607 (2017). (DOI: 10.1039/c6sm02259f) (abstract)
Identifying two regimes of slip of simple fluids over smooth surfaces with weak and strong wall-fluid interaction energies, HB Hu and LY Bao and NV Priezjev and K Luo, JOURNAL OF CHEMICAL PHYSICS, 146, 034701 (2017). (DOI: 10.1063/1.4973640) (abstract)
Can multi-biaxial mesogenic mixtures favour biaxial nematics? A computer simulation study, L Querciagrossa and M Ricci and R Berardi and C Zannoni, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 2286-2294 (2017). (DOI: 10.1039/c6cp05117k) (abstract)
Decoupling of viscosity and relaxation processes in supercooled water: a molecular dynamics study with the TIP4P/2005f model, E Guillaud and S Merabia and D de Ligny and L Joly, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 2124-2130 (2017). (DOI: 10.1039/c6cp07863j) (abstract)
Giant reduction of thermal conductivity in a two-dimensional nitrogenated holey C2N nanosheet, TT Zhang and LY Zhu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 1757-1761 (2017). (DOI: 10.1039/c6cp05637g) (abstract)
Length-scale and strain rate-dependent mechanism of defect formation and fracture in carbon nanotubes under tensile loading, B Javvaji and S Raha and DR Mahapatra, JOURNAL OF NANOPARTICLE RESEARCH, 19, 37 (2017). (DOI: 10.1007/s11051-016-3735-0) (abstract)
Quantum transport localization through graphene, S Srivastava and H Kino and S Nakaharai and E Verveniotis and Y Okawa and S Ogawa and C Joachim and M Aono, NANOTECHNOLOGY, 28, 035703 (2017). (DOI: 10.1088/1361-6528/28/3/035703) (abstract)
Understanding thermal transport in asymmetric layer hexagonal boron nitride heterostructure, JC Zhang and XY Wang and Y Hong and QG Xiong and J Jiang and YN Yue, NANOTECHNOLOGY, 28, 035404 (2017). (DOI: 10.1088/1361-6528/28/3/035404) (abstract)
Correlated Rectification Transport in Ultranarrow Charged Nanocones, W Li and YG Yan and MH Wang and P Kral and CL Dai and J Zhang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 435-439 (2017). (DOI: 10.1021/acs.jpclett.6b02640) (abstract)
Force-Field Prediction of Materials Properties in Metal-Organic Frameworks, PG Boyd and SM Moosavi and M Witman and B Smit, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 357-363 (2017). (DOI: 10.1021/acs.jpclett.6b02532) (abstract)
Origins of Ripples in CVD-Grown Few-layered MoS2 Structures under Applied Strain at Atomic Scales, J Wang and RR Namburu and M Dubey and AM Dongare, SCIENTIFIC REPORTS, 7, 40862 (2017). (DOI: 10.1038/srep40862) (abstract)
The role of configurational disorder on plastic and dynamic deformation in Cu64Zr36 metallic glasses: A molecular dynamics analysis, SD Feng and KC Chan and SH Chen and L Zhao and RP Liu, SCIENTIFIC REPORTS, 7, 40969 (2017). (DOI: 10.1038/srep40969) (abstract)
Nanoscale Dynamics versus Surface Interactions: What Dictates Osmotic Transport?, C Lee and C Cottin-Bizonne and R Fulcrand and L Joly and C Ybert, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 478-483 (2017). (DOI: 10.1021/acs.jpclett.6b02753) (abstract)
Observation and Analysis of Water Transport through Graphene Oxide Interlamination, B Chen and HF Jiang and X Liu and XJ Hu, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 1321-1328 (2017). (DOI: 10.1021/acs.jpcc.6b09753) (abstract)
Nanochimneys: Topology and Thermal Conductance of 3D Nanotube-Graphene Cone Junctions, Z Zhang and A Kutana and A Roy and BI Yakobson, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 1257-1262 (2017). (DOI: 10.1021/acs.jpcc.6b11350) (abstract)
Dielectric Properties of Organic Solvents in an Electric Field, IN Daniels and ZX Wang and BB Laird, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 1025-1031 (2017). (DOI: 10.1021/acs.jpcc.6b10896) (abstract)
Screw-Dislocation-Induced Strengthening-Toughening Mechanisms in Complex Layered Materials: The Case Study of Tobermorite, N Zhang and P Carrez and R Shahsavari, ACS APPLIED MATERIALS & INTERFACES, 9, 1496-1506 (2017). (DOI: 10.1021/acsami.6b13107) (abstract)
Dynamic behavior of a black phosphorus and carbon nanotube composite system, J Shi and HF Cai and K Cai and QH Qin, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 025304 (2017). (DOI: 10.1088/1361-6463/50/2/025304) (abstract)
Data mining of molecular dynamics data reveals Li diffusion characteristics in garnet Li7La3Zr2O12, C Chen and ZH Lu and F Ciucci, SCIENTIFIC REPORTS, 7, 40769 (2017). (DOI: 10.1038/srep40769) (abstract)
Mesoscale Particle-Based Model of Electrophoretic Deposition, B Giera and LA Zepeda-Ruiz and AJ Pascall and TH Weisgraber, LANGMUIR, 33, 652-661 (2017). (DOI: 10.1021/acs.langmuir.6b04010) (abstract)
Solar wind ion impacts into ice surfaces: A molecular-dynamics study using the REAX force field, C Anders and HM Urbassek, ICARUS, 282, 351-362 (2017). (DOI: 10.1016/j.icarus.2016.09.037) (abstract)
The effect of inclination angle on the plastic deformation behavior of bicrystalline silver nanowires with Sigma 3 asymmetric tilt grain boundaries, L Yuan and P Jing and DB Shan and B Guo, APPLIED SURFACE SCIENCE, 392, 1153-1164 (2017). (DOI: 10.1016/j.apsusc.2016.09.123) (abstract)
Conformation evolution of oil contaminants onto aluminum oxide surface in aqueous solution: The effect of surface coverage, WK Xie and HT Liu and YZ Sun and HY Fu and YC Liang, APPLIED SURFACE SCIENCE, 392, 747-759 (2017). (DOI: 10.1016/j.apsusc.2016.09.101) (abstract)
Influence of intrinsic kink-like defects on screw dislocation coherent twin boundary interactions in copper, QJL Fang and F Sansoz, ACTA MATERIALIA, 123, 383-393 (2017). (DOI: 10.1016/j.actamat.2016.10.032) (abstract)
Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys, WS Ko and SB Maisel and B Grabowski and JB Jeon and J Neugebauer, ACTA MATERIALIA, 123, 90-101 (2017). (DOI: 10.1016/j.actamat.2016.10.019) (abstract)
Temperature effects on the mobility of pyramidal < c plus a > dislocations in magnesium, HD Fan and QY Wang and XB Tian and JA El- Awady, SCRIPTA MATERIALIA, 127, 68-71 (2017). (DOI: 10.1016/j.scriptamat.2016.09.002) (abstract)
Aromatic polyamides containing trityl substituted triphenylamine: Gas transport properties and molecular dynamics simulations, S Bisoi and AK Mandal and V Padmanabhan and S Banerjee, JOURNAL OF MEMBRANE SCIENCE, 522, 77-90 (2017). (DOI: 10.1016/j.memsci.2016.09.007) (abstract)
Molecular dynamics simulation of plasticity in VN(001) crystals under nanoindentation with a spherical indenter, T Fu and XH Peng and C Wang and ZJ Lin and XS Chen and N Hu and ZC Wang, APPLIED SURFACE SCIENCE, 392, 942-949 (2017). (DOI: 10.1016/j.apsusc.2016.09.130) (abstract)
Understanding the effect of temperature on the interfacial behavior of CFRP-wood composite via molecular dynamics simulations, LH Tam and A Zhou and ZC Yu and QW Qiu and D Lau, COMPOSITES PART B-ENGINEERING, 109, 227-237 (2017). (DOI: 10.1016/j.compositesb.2016.10.030) (abstract)
Amorphization-assisted nanoscale wear during the running-in process, XL Hu and MVP Altoe and A Martini, WEAR, 370, 46-50 (2017). (DOI: 10.1016/j.wear.2016.11.004) (abstract)
Tool microstructure impact on the wear behavior of ferrite iron during nanoscratching: An atomic level simulation, AT AlMotasem and J Bergstrom and A Gaard and P Krakhmalev and LJ Holleboom, WEAR, 370, 39-45 (2017). (DOI: 10.1016/j.wear.2016.11.008) (abstract)
Fast simulation of Brownian dynamics in a crowded environment, S Smith and R Grima, JOURNAL OF CHEMICAL PHYSICS, 146, 024105 (2017). (DOI: 10.1063/1.4973606) (abstract)
Phonon transport at interfaces between different phases of silicon and germanium, K Gordiz and A Henry, JOURNAL OF APPLIED PHYSICS, 121, 025102 (2017). (DOI: 10.1063/1.4973573) (abstract)
Effects of incident N atom kinetic energy on TiN/TiN(001) film growth dynamics: A molecular dynamics investigation, D Edstrom and DG Sangiovanni and L Hultman and I Petrov and JE Greene and V Chirita, JOURNAL OF APPLIED PHYSICS, 121, 025302 (2017). (DOI: 10.1063/1.4972963) (abstract)
Thermodynamic origins of the solvent-dependent stability of lithium polysulfides from first principles, TA Pascal and KH Wujcik and DYR Wang and NP Balsara and D Prendergast, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 1441-1448 (2017). (DOI: 10.1039/c6cp06889h) (abstract)
Determination of accurate, mean bond lengths from radial distribution functions, SV Sukhomlinov and MH Muser, JOURNAL OF CHEMICAL PHYSICS, 146, 024506 (2017). (DOI: 10.1063/1.4973804) (abstract)
Pressure effects on structure and dynamics of metallic glass-forming liquid, YC Hu and PF Guan and Q Wang and Y Yang and HY Bai and WH Wang, JOURNAL OF CHEMICAL PHYSICS, 146, 024507 (2017). (DOI: 10.1063/1.4973919) (abstract)
Tip convolution on HOPG surfaces measured in AM-AFM and interpreted using a combined experimental and simulation approach, XL Hu and N Chan and A Martini and P Egberts, NANOTECHNOLOGY, 28, 025702 (2017). (DOI: 10.1088/0957-4484/28/2/025702) (abstract)
Adsorption-induced shape transitions in bistable nanopores with atomically thin walls, OE Shklyaev and MW Cole and VH Crespi, PHYSICAL REVIEW E, 95, 012804 (2017). (DOI: 10.1103/PhysRevE.95.012804) (abstract)
Mode decomposition based on crystallographic symmetry in the band- unfolding method, Y Ikeda and A Carreras and A Seko and A Togo and I Tanaka, PHYSICAL REVIEW B, 95, 024305 (2017). (DOI: 10.1103/PhysRevB.95.024305) (abstract)
Nanometric Cutting of Silicon with an Amorphous-Crystalline Layered Structure: A Molecular Dynamics Study, JS Wang and FZ Fang and XD Zhang, NANOSCALE RESEARCH LETTERS, 12, 41 (2017). (DOI: 10.1186/s11671-017-1829-y) (abstract)
Machine Learning Force Fields: Construction, Validation, and Outlook, V Botu and R Batra and J Chapman and R Ramprasad, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 511-522 (2017). (DOI: 10.1021/acs.jpcc.6b10908) (abstract)
Diffusion of Biomass Pyrolysis Products in H-ZSM-5 by Molecular Dynamics Simulations, LT Bu and MR Nimlos and DJ Robichaud and S Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 500-510 (2017). (DOI: 10.1021/acs.jpcc.6b10871) (abstract)
Molecular Simulation of Gas Solubility in Nitrile Butadiene Rubber, M Khawaja and AP Sutton and AA Mostofi, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 287-297 (2017). (DOI: 10.1021/acs.jpcb.6b09690) (abstract)
On the Role of Nonspherical Cavities in Short Length-Scale Density Fluctuations in Water, GC Sosso and S Caravati and G Rotskoff and S Vaikuntanathan and A Hassanali, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 370-380 (2017). (DOI: 10.1021/acs.jpca.6b11168) (abstract)
Water Structure and Transport in Zeolites with Pores in One or Three Dimensions from Molecular Dynamics Simulations, KN Han and S Bernardi and LZ Wang and DJ Searles, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 381-391 (2017). (DOI: 10.1021/acs.jpcc.6b10316) (abstract)
The Dynamics of Water in Porous Two-Dimensional Crystals, SE Strong and JD Eaves, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 189-207 (2017). (DOI: 10.1021/acs.jpcb.6b09387) (abstract)
Intrusion and extrusion of a liquid on nanostructured surfaces, M Amabili and A Giacomello and S Meloni and CM Casciola, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 014003 (2017). (DOI: 10.1088/0953-8984/29/1/014003) (abstract)
Plasma-based water treatment: development of a general mechanistic model to estimate the treatability of different types of contaminants, SM Thagard and GR Stratton and F Dai and CL Bellona and TM Holsen and DG Bohl and E Paek and ERV Dickenson, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 1-13 (2017). (DOI: 10.1088/1361-6463/50/1/014003) (abstract)
Nonequilibrium self-organization of colloidal particles on substrates: adsorption, relaxation, and annealing, NAM Araujo and CS Dias and MMT da Gama, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 014001 (2017). (DOI: 10.1088/0953-8984/29/1/014001) (abstract)
Ultrahigh Thermal Rectification in Pillared Graphene Structure with Carbon Nanotube-Graphene Intramolecular Junctions, XM Yang and DP Yu and BY Cao and AC To, ACS APPLIED MATERIALS & INTERFACES, 9, 29-35 (2017). (DOI: 10.1021/acsami.6b12853) (abstract)
Interlaced, Nanostructured Interface with Graphene Buffer Layer Reduces Thermal Boundary Resistance in Nano/Microelectronic Systems, L Tao and ST Sreenivasan and R Shahsavari, ACS APPLIED MATERIALS & INTERFACES, 9, 989-998 (2017). (DOI: 10.1021/acsami.6b09482) (abstract)
Chemical Identification at the Solid-Liquid Interface, H Songen and C Marutschke and P Spijker and E Holmgren and I Hermes and R Bechstein and S Klassen and J Tracey and AS Foster and A Kuhnle, LANGMUIR, 33, 125-129 (2017). (DOI: 10.1021/acs.langmuir.6b03814) (abstract)
Computational Methodologies for Developing Structure-Morphology- Performance Relationships in Organic Solar Cells: A Protocol Review, K Do and MK Ravva and TH Wang and JL Bredas, CHEMISTRY OF MATERIALS, 29, 346-354 (2017). (DOI: 10.1021/acs.chemmater.6b03111) (abstract)
Computational Chemistry Methods for Nanoporous Materials, JD Evans and G Fraux and R Gaillac and D Kohen and F Trousselet and JM Vanson and FX Coudert, CHEMISTRY OF MATERIALS, 29, 199-212 (2017). (DOI: 10.1021/acs.chemmater.6b02994) (abstract)
Entanglements in Glassy Polymer Crazing: Cross-Links or Tubes?, T Ge and C Tzoumanekas and SD Anogiannakis and RS Hoy and MO Robbins, MACROMOLECULES, 50, 459-471 (2017). (DOI: 10.1021/acs.macromol.6b02125) (abstract)
Adsorbate-induced lattice deformation in IRMOF-74 series, S Jawahery and CM Simon and E Braun and M Witman and D Tiana and B Vlaisavljevich and B Smit, NATURE COMMUNICATIONS, 8, 13945 (2017). (DOI: 10.1038/ncomms13945) (abstract)
Cooperative Interactions between Different Classes of Disordered Proteins Play a Functional Role in the Nuclear Pore Complex of Baker's Yeast, D Ando and A Gopinathan, PLOS ONE, 12, e0169455 (2017). (DOI: 10.1371/journal.pone.0169455) (abstract)
Structure of aqueous NaOH solutions: insights from neural-network-based molecular dynamics simulations, M Hellstrom and J Behler, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 82-96 (2017). (DOI: 10.1039/c6cp06547c) (abstract)
Direct mapping of chemical oxidation of individual graphene sheets through dynamic force measurements at the nanoscale, JP Froning and P Lazar and M Pykal and Q Li and MD Dong and R Zboril and M Otyepka, NANOSCALE, 9, 119-127 (2017). (DOI: 10.1039/c6nr05799c) (abstract)
Coupling between intra- and inter-chain orderings in flow-induced crystallization of polyethylene: A non-equilibrium molecular dynamics simulation study, JS Yang and XL Tang and Z Wang and TY Xu and FC Tian and YX Ji and LB Li, JOURNAL OF CHEMICAL PHYSICS, 146, 014901 (2017). (DOI: 10.1063/1.4973382) (abstract)
Exploration of hydrogen bond networks and potential energy surfaces of methanol clusters using a two-stage clustering algorithm, PJ Hsu and KL Ho and SH Lin and JL Kuo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 544-556 (2017). (DOI: 10.1039/c6cp07120a) (abstract)
Understanding the self-assembly of amino ester-based benzene-1,3,5-tricarboxamides using molecular dynamics simulations, KK Bejagam and RC Remsing and ML Klein and S Balasubramanian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 258-266 (2017). (DOI: 10.1039/c6cp06742e) (abstract)
Strain-induced friction anisotropy between graphene and molecular liquids, M Liao and QD To and C Leonard and V Monchiet and VH Vo, JOURNAL OF CHEMICAL PHYSICS, 146, 014707 (2017). (DOI: 10.1063/1.4973384) (abstract)
Local structure of percolating gels at very low volume fractions, S Griffiths and F Turci and CP Royall, JOURNAL OF CHEMICAL PHYSICS, 146, 014905 (2017). (DOI: 10.1063/1.4973351) (abstract)
Phononic dissipation during "hot" adatom motion: A QM/Me study of O-2 dissociation at Pd surfaces, VJ Bukas and K Reuter, JOURNAL OF CHEMICAL PHYSICS, 146, 014702 (2017). (DOI: 10.1063/1.4973244) (abstract)
Analytical study of the accuracy of discrete element simulations, KJ Hanley and C O'Sullivan, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 109, 29-51 (2017). (DOI: 10.1002/nme.5275) (abstract)
Structural origin of fractional Stokes-Einstein relation in glass- forming liquids, SP Pan and ZW Wu and WH Wang and MZ Li and LM Xu, SCIENTIFIC REPORTS, 7, 39938 (2017). (DOI: 10.1038/srep39938) (abstract)
Molecular dynamics simulation on structural evolution during crystallization of rapidly super-cooled Cu50Ni50 alloy, LL Zhou and RY Yang and ZA Tian and YF Mo and RS Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 690, 633-639 (2017). (DOI: 10.1016/j.jallcom.2016.08.173) (abstract)
Microstructural evolution in a nanocrystalline Cu-Ta alloy: A combined in-situ TEM and atomistic study, M Rajagopalan and K Darling and S Turnage and RK Koju and B Hornbuckle and Y Mishin and KN Solanki, MATERIALS & DESIGN, 113, 178-185 (2017). (DOI: 10.1016/j.matdes.2016.10.020) (abstract)
DC electric field induced orientation of a graphene in water, RY Dong and P Cao and GX Cao and GJ Hu and BY Cao, ACTA PHYSICA SINICA, 66, 014702 (2017). (DOI: 10.7498/aps.66.014702) (abstract)
Direct Exchange Mechanism for Interlayer Ions in Non-Swelling Clays, LR Pestana and K Kolluri and T Head-Gordon and LN Lammers, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 51, 393-400 (2017). (DOI: 10.1021/acs.est.6b04747) (abstract)
Development of a molecular dynamic based cohesive zone model for prediction of an equivalent material behavior for Al/Al2O3 composite, A Sazgar and MR Movahhedy and M Mahnama and S Sohrabpour, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 679, 116-122 (2017). (DOI: 10.1016/j.msea.2016.10.001) (abstract)
Multiresolution molecular mechanics: Implementation and efficiency, E Biyikli and AC To, JOURNAL OF COMPUTATIONAL PHYSICS, 328, 27-45 (2017). (DOI: 10.1016/j.jcp.2016.10.010) (abstract)
Molecular dynamics simulation of the interfacial thermal resistance between phosphorene and silicon substrate, JC Zhang and Y Hong and MQ Liu and YN Yue and QG Xiong and G Lorenzini, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 104, 871-877 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2016.08.021) (abstract)
Mechanical properties of graphene grain boundary and hexagonal boron nitride lateral heterostructure with controlled domain size, AR Wei and YF Li and D Datta and H Guo and Z Lv, COMPUTATIONAL MATERIALS SCIENCE, 126, 474-478 (2017). (DOI: 10.1016/j.commatsci.2016.06.026) (abstract)
Ironene - A new 2D material, VV Hoang and VP Tai and TK Thinh and NH Giang and LN Qui, COMPUTATIONAL MATERIALS SCIENCE, 126, 446-452 (2017). (DOI: 10.1016/j.commatsci.2016.09.011) (abstract)
Effect of Zr addition on creep properties of ultra-fine grained nanocrystalline Ni studied by molecular dynamics simulations, S Pal and M Meraj and C Deng, COMPUTATIONAL MATERIALS SCIENCE, 126, 382-392 (2017). (DOI: 10.1016/j.commatsci.2016.10.013) (abstract)
Blends of poly(3-alkylthiophene) and 6,6-phenyl-C61-butyric acid methyl ester for organic photovoltaic cell applications: Multi-scale modeling approach, HJ Yoo and KC Kim and SS Jang, COMPUTATIONAL MATERIALS SCIENCE, 126, 299-307 (2017). (DOI: 10.1016/j.commatsci.2016.10.004) (abstract)
Effect of Li on the deformation mechanisms of nanocrystalline hexagonal close packed magnesium, S Karewar and N Gupta and S Groh and E Martinez and A Caro and SG Srinivasan, COMPUTATIONAL MATERIALS SCIENCE, 126, 252-264 (2017). (DOI: 10.1016/j.commatsci.2016.09.002) (abstract)
Compression twinning and structural phase transformation of single crystal titanium under uniaxial compressive strain conditions: Comparison of inter-atomic potentials, S Rawat and N Mitra, COMPUTATIONAL MATERIALS SCIENCE, 126, 228-237 (2017). (DOI: 10.1016/j.commatsci.2016.09.034) (abstract)
Identification of crystal structures in atomistic simulation by predominant common neighborhood analysis, A Radhi and K Behdinan, COMPUTATIONAL MATERIALS SCIENCE, 126, 182-190 (2017). (DOI: 10.1016/j.commatsci.2016.09.035) (abstract)
Simulation of dispersion and alignment of carbon nanotubes in polymer flow using dissipative particle dynamics, B Zhou and W Luo and JQ Yang and XB Duan and YW Wen and HM Zhou and R Chen and B Shan, COMPUTATIONAL MATERIALS SCIENCE, 126, 35-42 (2017). (DOI: 10.1016/j.commatsci.2016.09.012) (abstract)
Computation of the thermal resistance in graphene sheets with a rectangular hole, M Yarifard and J Davoodi and H Rafii-Tabar, COMPUTATIONAL MATERIALS SCIENCE, 126, 29-34 (2017). (DOI: 10.1016/j.commatsci.2016.09.009) (abstract)
Morphological and transport characteristics of swollen chitosan-based proton exchange membranes studied by molecular modeling, G Bahlakeh and MM Hasani-Sadrabadi and KI Jacob, BIOPOLYMERS, 107, 5-19 (2017). (DOI: 10.1002/bip.22979) (abstract)
A Novel MPEG-PDLLA-PLL Copolymer for Docetaxel Delivery in Breast Cancer Therapy, LW Tan and JR Peng and Q Zhao and L Zhang and XC Tang and LJ Chen and MY Lei and ZY Qian, THERANOSTICS, 7, 2652-2672 (2017). (DOI: 10.7150/thno.19680) (abstract)
Particle-based and meshless methods with Aboria, M Robinson and M Bruna, SOFTWAREX, 6, 172-178 (2017). (DOI: 10.1016/j.softx.2017.07.002) (abstract)
pysimm: A python package for simulation of molecular systems, ME Fortunato and CM Colina, SOFTWAREX, 6, 7-12 (2017). (DOI: 10.1016/j.softx.2016.12.002) (abstract)
Thermal wave: from nonlocal continuum to molecular dynamics, AH Akbarzadeh and Y Cui and ZT Chen, RSC ADVANCES, 7, 13623-13636 (2017). (DOI: 10.1039/c6ra28831f) (abstract)
Discrete element simulation and experimental study of powder spreading process in additive manufacturing, S Haeri and Y Wang and O Ghita and J Sun, POWDER TECHNOLOGY, 306, 45-54 (2017). (DOI: 10.1016/j.powtec.2016.11.002) (abstract)
Molecular Dynamics Simulations for Plasma-Surface Interactions, EC Neyts and P Brault, PLASMA PROCESSES AND POLYMERS, 14, 1600145 (2017). (DOI: 10.1002/ppap.201600145) (abstract)
Stacking faults and the gamma-surface on first-order pyramidal planes in alpha-titanium, AJ Ready and PD Haynes and D Rugg and AP Sutton, PHILOSOPHICAL MAGAZINE, 97, 1129-1143 (2017). (DOI: 10.1080/14786435.2017.1292059) (abstract)
An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project, M Brehm and A Kafka and M Bamler and R Kuhne and G Schuurmann and L Sikk and J Burk and P Burk and T Tamm and K Tamm and S Pokhrel and L Madler and A Kahru and V Aruoja and M Sihtmae and J Scott-Fordsmand and PB Sorensen and L Escorihuela and CP Roca and A Fernandez and F Giralt and R Rallo, MODELLING THE TOXICITY OF NANOPARTICLES, 947, 257-301 (2017). (DOI: 10.1007/978-3-319-47754-1_9) (abstract)
Ion exchange strengthening and thermal expansion of glasses: Common origin and critical role of network connectivity, MY Wang and B Wang and NMA Krishnan and YT Yu and MM Smedskjaer and JC Mauro and G Sant and M Bauchy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 455, 70-74 (2017). (DOI: 10.1016/j.jnoncrysol.2016.10.027) (abstract)
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset, MR Shirts and C Klein and JM Swails and J Yin and MK Gilson and DL Mobley and DA Case and ED Zhong, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 31, 147-161 (2017). (DOI: 10.1007/s10822-016-9977-1) (abstract)
Overview of the SAMPL5 host-guest challenge: Are we doing better?, J Yin and NM Henriksen and DR Slochower and MR Shirts and MW Chiu and DL Mobley and MK Gilson, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 31, 1-19 (2017). (DOI: 10.1007/s10822-016-9974-4) (abstract)
Reactive Molecular Dynamics on Massively Parallel Heterogeneous Architectures, SB Kylasa and HM Aktulga and AY Grama, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 28, 202-214 (2017). (DOI: 10.1109/TPDS.2016.2548462) (abstract)
Theoretical and Experimental Insight into Coal Structure: Establishing a Chemical Model for Yuzhou Lignite, JP Wang and GY Li and R Guo and AQ Li and YH Liang, ENERGY & FUELS, 31, 124-132 (2017). (DOI: 10.1021/acs.energyfuels.6b01854) (abstract)
Enhanced Coarse-Graining of Thermoplastic Polyurethane Elastomer for Multiscale Modeling, MS Uddin and J Ju, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 139, 011001 (2017). (DOI: 10.1115/1.4034328) (abstract)
Breaking surface states causes transformation from metallic to semi- conducting behavior in carbon foam nanowires, SZ Chen and F Xie and F Ning and YY Liu and WX Zhou and JF Yu and KQ Chen, CARBON, 111, 867-877 (2017). (DOI: 10.1016/j.carbon.2016.10.085) (abstract)
Designing graphene based nanofoams with nonlinear auxetic and anisotropic mechanical properties under tension or compression, A Pedrielli and S Taioli and G Garberoglio and NM Pugno, CARBON, 111, 796-806 (2017). (DOI: 10.1016/j.carbon.2016.10.034) (abstract)
Computational investigation on CO2 adsorption in titanium carbide- derived carbons with residual titanium, DF Zhang and MR Dutzer and T Liang and AF Fonseca and Y Wu and KS Walton and DS Sholl and AH Farmahini and SK Bhatia and SB Sinnott, CARBON, 111, 741-751 (2017). (DOI: 10.1016/j.carbon.2016.10.037) (abstract)
Fracture behaviors of brittle and ductile 2D carbon structures under uniaxial tensile stress, SW Wang and ZC Fan and Y Cui and SR Zhang and BC Yang and HY Chen, CARBON, 111, 486-492 (2017). (DOI: 10.1016/j.carbon.2016.10.021) (abstract)
Properties of heavy rare-gases adlayers on graphene substrates, L Madeira and SA Vitiello, SURFACE SCIENCE, 655, 39-48 (2017). (DOI: 10.1016/j.susc.2016.08.008) (abstract)
A molecular dynamics investigation into the mechanisms of material removal and subsurface damage of nanoscale high speed laser-assisted machining, HF Dai and GY Chen, MOLECULAR SIMULATION, 43, 42-51 (2017). (DOI: 10.1080/08927022.2016.1228106) (abstract)
A KIM-compliant potfit for fitting sloppy interatomic potentials: application to the EDIP model for silicon, MJ Wen and JH Li and P Brommer and RS Elliott and JP Sethna and EB Tadmor, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 014001 (2017). (DOI: 10.1088/0965-0393/25/1/014001) (abstract)
Binary collision outcomes for inelastic soft-sphere models with cohesion, E Murphy and S Subramaniam, POWDER TECHNOLOGY, 305, 462-476 (2017). (DOI: 10.1016/j.powtec.2016.09.010) (abstract)
The equilibrium crystallisation process of non-crystalline Cu3Au, G Chen and CJ Wang and P Zhang, PHYSICS AND CHEMISTRY OF LIQUIDS, 55, 111-119 (2017). (DOI: 10.1080/00319104.2016.1182530) (abstract)
Elastic behavior of amorphous-crystalline silicon nanocomposite: An atomistic view, S Das and A Dutta, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 85, 180-184 (2017). (DOI: 10.1016/j.physe.2016.08.033) (abstract)
The effect of temperature, defect and strain rate on the mechanical property of multi-layer graphene: Coarse-grained molecular dynamics study, H Li and H Zhang and XL Cheng, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 85, 97-102 (2017). (DOI: 10.1016/j.physe.2016.07.003) (abstract)
Contribution of molecular flexibility to the elastic-plastic properties of molecular crystal alpha-RDX, A Pal and CR Picu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 015006 (2017). (DOI: 10.1088/1361-651X/25/1/015006) (abstract)
Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study, Y Sun and F Zhang and Z Ye and ZJ Ding and MI Mendelev and MJ Kramer and CZ Wang and KM Ho, MATERIALS LETTERS, 186, 26-29 (2017). (DOI: 10.1016/j.matlet.2016.07.046) (abstract)
Nature of atomic trajectories and convective flow during plastic deformation of amorphous Cu50Zr50 alloy at room temperature classical molecular dynamics studies, N Yedla and S Ghosh, INTERMETALLICS, 80, 40-47 (2017). (DOI: 10.1016/j.intermet.2016.10.003) (abstract)
Characterisation of the hydrophobic collapse of polystyrene in water using free energy techniques, M Drenscko and SM Loverde, MOLECULAR SIMULATION, 43, 234-241 (2017). (DOI: 10.1080/08927022.2016.1253840) (abstract)
Modelling CO2 adsorption in fluorinated TKL MOFs, P Ray and S Bonakala and S Balasubramanian, MOLECULAR SIMULATION, 43, 213-221 (2017). (DOI: 10.1080/08927022.2016.1250266) (abstract)
Mechanical equilibrium, a prerequisite to unveil auxetic properties in molecular compounds, F Porzio and E Cuierrier and C Wespiser and S Tesson and RS Underhill and A Soldera, MOLECULAR SIMULATION, 43, 169-175 (2017). (DOI: 10.1080/08927022.2016.1241397) (abstract)
A discrete Lagrangian based direct approach to macroscopic modelling, S Sarkar and M Nowruzpour and JN Reddy and AR Srinivasa, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 98, 172-180 (2017). (DOI: 10.1016/j.jmps.2016.09.007) (abstract)
Folding Sheets with Ion Beams, CL Wu and FC Li and CW Pao and DJ Srolovitz, NANO LETTERS, 17, 249-254 (2017). (DOI: 10.1021/acs.nanolett.6b03976) (abstract)
High-Resolution Coarse-Grained Model of Hydrated Anion-Exchange Membranes that Accounts for Hydrophobic and Ionic Interactions through Short-Ranged Potentials, JB Lu and LC Jacobson and YAP Sirkin and V Molinero, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 245-264 (2017). (DOI: 10.1021/acs.jctc.6b00874) (abstract)
Using Similarity Metrics to Quantify Differences in High-Throughput Data Sets: Application to X-ray Diffraction Patterns, E Hernandez- Rivera and SP Coleman and MA Tschopp, ACS COMBINATORIAL SCIENCE, 19, 25-36 (2017). (DOI: 10.1021/acscombsci.6b00142) (abstract)
Higher order Cauchy-Born rule based multiscale cohesive zone model and prediction of fracture toughness of silicon thin films, S Urata and SF Li, INTERNATIONAL JOURNAL OF FRACTURE, 203, 159-181 (2017). (DOI: 10.1007/s10704-016-0147-1) (abstract)
Displacement Mechanism of Oil in Shale Inorganic Nanopores by Supercritical Carbon Dioxide from Molecular Dynamics Simulations, B Liu and C Wang and J Zhang and SB Xiao and ZL Zhang and Y Shen and BJ Sun and JY He, ENERGY & FUELS, 31, 738-746 (2017). (DOI: 10.1021/acs.energyfuels.6b02377) (abstract)
Dispersion of non-covalently modified graphene in aqueous medium: a molecular dynamics simulation approach, A Kulkarni and N Mukhopadhyay and AR Bhattacharyya and AS Panwar, RSC ADVANCES, 7, 4460-4467 (2017). (DOI: 10.1039/c6ra26263e) (abstract)
A study on the surface quality and brittle-ductile transition during the elliptical vibration-assisted nanocutting process on monocrystalline silicon via molecular dynamic simulations, B Zhu and D Zhao and HW Zhao and J Guan and PL Hou and SB Wang and L Qian, RSC ADVANCES, 7, 4179-4189 (2017). (DOI: 10.1039/c6ra25426h) (abstract)
Surface dissimilarity affects critical distance of influence for confined water, A Alex and AK Nagesh and P Ghosh, RSC ADVANCES, 7, 3573-3584 (2017). (DOI: 10.1039/c6ra25758e) (abstract)
Pressure-induced amorphization in the nanoindentation of single crystalline silicon, J Han and S Xu and JP Sun and L Fang and H Zhu, RSC ADVANCES, 7, 1357-1362 (2017). (DOI: 10.1039/c6ra26094b) (abstract)
Molecular investigation of water adsorption on MoS2 and graphene surfaces, M Darvishi and M Foroutan, JOURNAL OF MOLECULAR LIQUIDS, 225, 1-10 (2017). (DOI: 10.1016/j.molliq.2016.11.045) (abstract)
Orientational order of liquids and glasses via fluctuation diffraction, AV Martin, IUCRJ, 4, 24-36 (2017). (DOI: 10.1107/S2052252516016730) (abstract)
Nanocutting: A Comparative Molecular-Dynamics Study of Fcc, Bcc, and Hcp Metals, IA Alhafez and Y Gao and HM Urbassek, CURRENT NANOSCIENCE, 13, 40-47 (2017). (DOI: 10.2174/1573413712666160530123834) (abstract)
Characterization of Atomic Surface Roughness in Nanometric Machining Molecular Dynamics (MD) Simulations, AO Oluwajobi and X Chen, CURRENT NANOSCIENCE, 13, 31-39 (2017). (DOI: 10.2174/1573413712666160530123555) (abstract)
Molecular Dynamics (MD) Simulation of Multi-pass Nanometric Machining - The Effect of Machining Conditions, AO Oluwajobi and X Chen, CURRENT NANOSCIENCE, 13, 21-30 (2017). (DOI: 10.2174/1573413712666160530123245) (abstract)
Mechanisms of Contact, Adhesion, and Failure of Metallic Nanoasperities in the Presence of Adsorbates: Toward Conductive Contact Design, F Yang and RW Carpick and DJ Srolovitz, ACS NANO, 11, 490-500 (2017). (DOI: 10.1021/acsnano.6b06473) (abstract)
Adsorption properties of pyridylphenylene dendrimers, O Serenko and P Strashnov and G Kapustin and M Kalinin and N Kuchkina and E Serkova and Z Shifrina and A Muzafarov, RSC ADVANCES, 7, 7870-7875 (2017). (DOI: 10.1039/c6ra27064f) (abstract)
On Investigating the Thermomechanical Properties of Cross-linked Epoxy Via Molecular Dynamics Analysis, Y Fu and JG Michopoulos and JH Song, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 21, 8-25 (2017). (DOI: 10.1080/15567265.2016.1263696) (abstract)
Tailoring structure and properties of silica glass aided by computer simulation, LP Huang and FL Yuan and M Guerette and Q Zhao and S Sundararaman, JOURNAL OF MATERIALS RESEARCH, 32, 174-182 (2017). (DOI: 10.1557/jmr.2016.397) (abstract)
Chemical Stability of Carbon Nanotube Containers Loaded with Nitromethane: Reactive Molecular Dynamic Simulation, SG Cho, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 38, 116-119 (2017). (DOI: 10.1002/bkcs.11034) (abstract)
Tailoring the alignment of string-like nanoparticle assemblies in a functionalized polymer matrix via steady shear, YL Chen and J Liu and L Liu and HR Han and Q Xu and X Qian, RSC ADVANCES, 7, 8898-8907 (2017). (DOI: 10.1039/c6ra28060a) (abstract)
Binding of DNA-bending non-histone proteins destabilizes regular 30-nm chromatin structure, G Bajpai and I Jain and MM Inamdar and D Das and R Padinhateeri, PLOS COMPUTATIONAL BIOLOGY, 13, e1005365 (2017). (DOI: 10.1371/journal.pcbi.1005365) (abstract)
Softening and hardening of yield stress by hydrogen-solute interactions, A Tehranchi and B Yin and WA Curtin, PHILOSOPHICAL MAGAZINE, 97, 400-418 (2017). (DOI: 10.1080/14786435.2016.1263402) (abstract)
Effect of solvent model when probing protein dynamics with molecular dynamics, S Genheden, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 71, 80-87 (2017). (DOI: 10.1016/j.jmgm.2016.11.002) (abstract)
Coupling Strategies Investigation of Hybrid Atomistic-Continuum Method Based on State Variable Coupling, Q Wang and XG Ren and XH Xu and C Li and HY Ji and XJ Yang, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2017, 1014636 (2017). (DOI: 10.1155/2017/1014636) (abstract)
Deformation and failure mechanisms of electrochemically lithiated silicon thin films, H Sitinamaluwa and J Nerkar and MC Wang and SQ Zhang and C Yan, RSC ADVANCES, 7, 13487-13497 (2017). (DOI: 10.1039/c7ra01399j) (abstract)
Synthesis of stable cationic waterborne polyurethane with a high solid content: insight from simulation to experiment, M Li and F Liu and Y Li and XH Qiang, RSC ADVANCES, 7, 13312-13324 (2017). (DOI: 10.1039/c7ra00647k) (abstract)
Multiscale modelling of heat conduction in all-MoS2 single-layer heterostructures, B Mortazavi and T Rabczuk, RSC ADVANCES, 7, 11135-11141 (2017). (DOI: 10.1039/c6ra26958c) (abstract)
Atomic simulations of twist grain boundary structures and deformation behaviors in aluminum, Q Yin and ZQ Wang and R Mishra and ZH Xia, AIP ADVANCES, 7, 015040 (2017). (DOI: 10.1063/1.4975042) (abstract)
Impact of vacancies on the thermal conductivity of graphene nanoribbons: A molecular dynamics simulation study, M Noshin and AI Khan and IA Navid and HMA Uddin and S Subrina, AIP ADVANCES, 7, 015112 (2017). (DOI: 10.1063/1.4974996) (abstract)
Defect induced phonon scattering for tuning the lattice thermal conductivity of SiO2 thin films, S Cao and H He and WH Zhu, AIP ADVANCES, 7, 015038 (2017). (DOI: 10.1063/1.4975227) (abstract)
Thermal Ripples in Model Molybdenum Disulfide Monolayers, RC Remsing and UV Waghmare and ML Klein, ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 643, 152-154 (2017). (DOI: 10.1002/zaac.201600373) (abstract)
Simulation of hydrogen diffusion in TiH (x) structures, AS Rokhmanenkov and AY Kuksin and AV Yanilkin, PHYSICS OF METALS AND METALLOGRAPHY, 118, 28-38 (2017). (DOI: 10.1134/S0031918X16100094) (abstract)
From the Soft Matter-Hard Matter Interface to Bio-Self-Organization and Hybrid Systems, AA Tsukanov and SG Psakhie, PHYSICAL MESOMECHANICS, 20, 43-54 (2017). (DOI: 10.1134/S1029959917010040) (abstract)
The habit plane of < a >-type dislocation loops in alpha-zirconium: an atomistic study, C Dai and L Balogh and ZW Yao and MR Daymond, PHILOSOPHICAL MAGAZINE, 97, 944-956 (2017). (DOI: 10.1080/14786435.2017.1287441) (abstract)
Computer simulation of conductive linear sulfur chains confined in carbon nanotubes, CK Addington and JM Mansell and KE Gubbins, MOLECULAR SIMULATION, 43, 519-525 (2017). (DOI: 10.1080/08927022.2016.1269259) (abstract)
On accuracy of predicting densities and solubility parameters of polymers using atomistic simulations, L Wu and L Chen and H Sun, MOLECULAR SIMULATION, 43, 510-518 (2017). (DOI: 10.1080/08927022.2016.1269258) (abstract)
Hydrophilicity effect on CO2/CH4 separation using carbon nanotube membranes: insights from molecular simulation, W Cao and LH Lu and MS Zhou and GM Tow and LL Huang and TT Yang and XH Lu, MOLECULAR SIMULATION, 43, 502-509 (2017). (DOI: 10.1080/08927022.2016.1267353) (abstract)
Investigation of the Elastic Properties of Graphenylene Using Molecular Dynamics Simulations, S Rouhi and A Ghasemi, MATERIALS RESEARCH-IBERO- AMERICAN JOURNAL OF MATERIALS, 20, 1-9 (2017). (DOI: 10.1590/1980-5373-MR-2015-0742) (abstract)
MOLECULAR DYNAMICS SIMULATIONS OF PLASTIC DEFORMATION OF METALLIC SURFACES, N Puksic and M Jenko and M Godec, MATERIALI IN TEHNOLOGIJE, 51, 153-156 (2017). (DOI: 10.17222/mit.2016.334) (abstract)
Atomistic study of mono/multi-atomic vacancy defects on the mechanical characterization of boron-doped graphene sheets, AR Setoodeh and H Badjian and HS Jahromi, JOURNAL OF MOLECULAR MODELING, 23, 2 (2017). (DOI: 10.1007/s00894-016-3176-9) (abstract)
Molecular dynamics study of nitrogen diffusion in nanocrystalline iron, N Razmara and R Mohammadzadeh, JOURNAL OF MOLECULAR MODELING, 23, 8 (2017). (DOI: 10.1007/s00894-016-3174-y) (abstract)
A Molecular Dynamics Study of Subsurface Hydrogen-Helium Bubbles in Tungsten, ZJ Bergstrom and MA Cusentino and BD Wirth, FUSION SCIENCE AND TECHNOLOGY, 71, 122-135 (2017). (DOI: 10.13182/FST16-121) (abstract)
Benchmarks and Tests of a Multidimensional Cluster Dynamics Model of Helium Implantation in Tungsten, S Blondel and DE Bernholdt and KD Hammond and L Hu and D Maroudas and BD Wirth, FUSION SCIENCE AND TECHNOLOGY, 71, 84-92 (2017). (DOI: 10.13182/FST16-109) (abstract)
Dynamics of Small Mobile Helium Clusters Near a Symmetric Tilt Grain Boundary of Plasma-Exposed Tungsten, L Hu and KD Hammond and BD Wirth and D Maroudas, FUSION SCIENCE AND TECHNOLOGY, 71, 36-51 (2017). (DOI: 10.13182/FST16-105) (abstract)
Modeling Helium Segregation to the Surfaces of Plasma-Exposed Tungsten as a Function of Temperature and Surface Orientation, S Blondel and KD Hammond and L Hu and D Maroudas and BD Wirth, FUSION SCIENCE AND TECHNOLOGY, 71, 22-35 (2017). (DOI: 10.13182/FST16-112) (abstract)
Simulation of Helium Behavior Near Subsurface Prismatic Dislocation Loops in Tungsten, KD Hammond and F Ferroni and BD Wirth, FUSION SCIENCE AND TECHNOLOGY, 71, 7-21 (2017). (DOI: 10.13182/FST16-110) (abstract)
Growth Rate Effects on the Formation of Dislocation Loops Around Deep Helium Bubbles in Tungsten, L Sandoval and D Perez and BP Uberuaga and AF Voter, FUSION SCIENCE AND TECHNOLOGY, 71, 1-6 (2017). (DOI: 10.13182/FST16-116) (abstract)
Abnormal breakdown of Stokes-Einstein relation in liquid aluminium, CH Li and XJ Han and YW Luan and JG Li, CHINESE PHYSICS B, 26, 016102 (2017). (DOI: 10.1088/1674-1056/26/1/016102) (abstract)
Influence of laser nanostructured diamond tools on the cutting behavior of silicon by molecular dynamics simulation, HF Dai and GY Chen and SB Li and QH Fang and B Hu, RSC ADVANCES, 7, 15596-15612 (2017). (DOI: 10.1039/c6ra27070k) (abstract)
Driving forces in MD simulations of transition and "Free' flows, GW Dayhoff and DM Rogers, MOLECULAR SIMULATION, 43, 467-477 (2017). (DOI: 10.1080/08927022.2016.1273524) (abstract)
Molecular dynamics simulations reveal how characteristics of surface and permeant affect permeation events at the surface of soft matter, P Oroskar and CJ Jameson and S Murad, MOLECULAR SIMULATION, 43, 439-466 (2017). (DOI: 10.1080/08927022.2016.1268259) (abstract)
A DFT and MD study of aqueous-phase dehydrogenation of glycerol on Pt(111): comparing chemical accuracy versus computational expense in different methods for calculating aqueous-phase system energies, TJ Xie and S Sarupria and RB Getman, MOLECULAR SIMULATION, 43, 370-378 (2017). (DOI: 10.1080/08927022.2017.1285403) (abstract)
Structure of oxidised silver (111) and (110) surfaces, SB Isbill and S Roy and DJ Keffer, MOLECULAR SIMULATION, 43, 355-369 (2017). (DOI: 10.1080/08927022.2016.1268258) (abstract)
Thermal conductive performance of deposited amorphous carbonmaterials by molecular dynamics simulation, XX Zhang and LQ Ai and M Chen and DX Xiong, MOLECULAR PHYSICS, 115, 831-838 (2017). (DOI: 10.1080/00268976.2017.1288940) (abstract)
A fundamental investigation of the surfactant-stabilized single-walled carbon nanotube/epoxy resin suspensions by molecular dynamics simulation, F Rahmani and S Nouranian and M Mahdavi and JH O'Haver, MATERIALS RESEARCH EXPRESS, 4, 15016 (2017). (DOI: 10.1088/2053-1591/aa5465) (abstract)
Impact Dispersion Using 2D and 3D Composite Granular Packing, S Sen and TRK Mohan and M Tiwari, KONA POWDER AND PARTICLE JOURNAL, 248-257 (2017). (DOI: 10.14356/kona.2017014) (abstract)
INFLUENCE OF THE SIZE AND WALL CURVATURE OF NANOPORES ON THE GAS DISTRIBUTION PATTERN IN THEM, SG Psakh'e and KP Zol'nikov and AV Korchuganov and DS Kryzhevich and YV Grinyaev, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 58, 31-35 (2017). (DOI: 10.1134/S0021894417010035) (abstract)
Practical Introduction to the MD Simulations of Ionic Systems, J Habasaki and C Leon and KL Ngai, DYNAMICS OF GLASSY, CRYSTALLINE AND LIQUID IONIC CONDUCTORS: EXPERIMENTS, THEORIES, SIMULATIONS, 132, 533-550 (2017). (DOI: 10.1007/978-3-319-42391-3_12) (abstract)
Hybrid atomistic-continuum simulation of nucleate boiling with a domain re-decomposition method, B Zhang and YJ Mao and CL Chen and YW Zhang, NUMERICAL HEAT TRANSFER PART B-FUNDAMENTALS, 71, 217-235 (2017). (DOI: 10.1080/10407790.2016.1277916) (abstract)
FILTERS FOR IMPROVEMENT OF MULTISCALE DATA FROM ATOMISTIC SIMULATIONS, DJ Gardnert and DR Reynolds, MULTISCALE MODELING & SIMULATION, 15, 1-28 (2017). (DOI: 10.1137/15M1053785) (abstract)
Comparative creep behaviour study between single crystal Nickel and ultra-fine grained nano crystalline Nickel in presence of porosity at 1120 K temperature, M Meraj and S Pal, METALLURGICAL RESEARCH & TECHNOLOGY, 114 (2017). (DOI: 10.1051/metal/2016061) (abstract)
The role of Ta on twinnability in nanocrystalline Cu-Ta alloys, MA Bhatia and M Rajagopalan and KA Darling and MA Tschopp and KN Solanki, MATERIALS RESEARCH LETTERS, 5, 48-54 (2017). (DOI: 10.1080/21663831.2016.1201160) (abstract)
EFFECT OF THE MICROCRACK INCLINATION ANGLE ON CRACK PROPAGATION BEHAVIOR OF TIAL ALLOY, RC Feng and JT Lu and HY Li and H Cao and ZY Rui, STRENGTH OF MATERIALS, 49, 75-82 (2017). (DOI: 10.1007/s11223-017-9844-x) (abstract)
Modeling the Mechanisms of Clay Damage by Molecular Dynamic Simulation, LC Jin and A Jamili and LL Huang and F Perez, GEOFLUIDS, 1-8 (2017). (DOI: 10.1155/2017/1747068) (abstract)
Water desalination using nano screw pumps with a considerable processing rate, LY Wang and HA Wu and FC Wang, RSC ADVANCES, 7, 20360-20368 (2017). (DOI: 10.1039/c7ra00890b) (abstract)
Analysis of {10(1)over-bar2} twinning via automated atomistic post- processing methods, CD Barrett, PHILOSOPHICAL MAGAZINE, 97, 1102-1128 (2017). (DOI: 10.1080/14786435.2017.1292058) (abstract)
On the relationship between {11(2)over-bar2} and {11(2)over-bar6} conjugate twins and double extension twins in rolled pure Mg, A Ostapovets and J Bursik and K Krahula and L Kral and A Serra, PHILOSOPHICAL MAGAZINE, 97, 1088-1101 (2017). (DOI: 10.1080/14786435.2017.1290846) (abstract)
Accelerating multiple replica molecular dynamics simulations using the Intel (R) Xeon Phi coprocessor, C Parks and L Huang and Y Wang and D Ramkrishna, MOLECULAR SIMULATION, 43, 714-723 (2017). (DOI: 10.1080/08927022.2017.1301666) (abstract)
Sintering of multiple Cu-Ag core-shell nanoparticles and properties of nanoparticle-sintered structures, JQ Wang and SH Shin, RSC ADVANCES, 7, 21607-21617 (2017). (DOI: 10.1039/c7ra02611k) (abstract)
Atomistic simulations on interwall sliding behaviour of double-walled carbon nanotube: effects of structural defects, XB Yuan and YS Wang, MOLECULAR SIMULATION, 43, 953-961 (2017). (DOI: 10.1080/08927022.2017.1309652) (abstract)
Factors affecting tacticity and aggregation of P3HT polymers in P3HT:PCBM blends, B Lukose and SV Bobbili and P Clancy, MOLECULAR SIMULATION, 43, 743-755 (2017). (DOI: 10.1080/08927022.2017.1303688) (abstract)
Effect of applied force and atomic organization of copper on its adhesion to a graphene substrate, S Kumar, RSC ADVANCES, 7, 25118-25131 (2017). (DOI: 10.1039/c7ra01873h) (abstract)
Self-assembled chiral phosphorus nanotubes from phosphorene: a molecular dynamics study, DX Pan and TC Wang and C Wang and W Guo and YG Yao, RSC ADVANCES, 7, 24647-24651 (2017). (DOI: 10.1039/c7ra03807k) (abstract)
Thermal conductivity of multilayer dielectric films from molecular dynamics simulations, L Chen and N Kumari and ST Chen and Y Hou, RSC ADVANCES, 7, 26194-26201 (2017). (DOI: 10.1039/c7ra03275g) (abstract)
Efficient solvation free energy simulations: impact of soft-core potential and a new adaptive -spacing method, A Mecklenfeld and G Raabe, MOLECULAR PHYSICS, 115, 1322-1334 (2017). (DOI: 10.1080/00268976.2017.1292008) (abstract)
Rotational behaviour of PEGylated gold nanorods in a lipid bilayer system, PA Oroskar and CJ Jameson and S Murad, MOLECULAR PHYSICS, 115, 1122-1143 (2017). (DOI: 10.1080/00268976.2016.1248515) (abstract)
CONCURRENT ATOMISTIC-CONTINUUM MODEL FOR DEVELOPING SELF-CONSISTENT ELASTIC CONSTITUTIVE MODELING OF CRYSTALLINE SOLIDS WITH CRACKS, JX Zhang and S Chakraborty and S Ghosh, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 15, 99-119 (2017). (DOI: 10.1615/IntJMultCompEng.2017020072) (abstract)
Movement patterns of ellipsoidal particles with different axial ratios in three-body abrasion of monocrystalline copper: a large scale molecular dynamics study, L Fang and K Sun and JQ Shi and XZ Zhu and YN Zhang and J Chen and JP Sun and J Han, RSC ADVANCES, 7, 26790-26800 (2017). (DOI: 10.1039/c7ra02680c) (abstract)
Evolution pattern of collision cascades in bcc V with different grain boundary structures: an atomic scale study, A Arjhangmehr and SAH Feghhi, PHILOSOPHICAL MAGAZINE, 97, 1803-1823 (2017). (DOI: 10.1080/14786435.2017.1319984) (abstract)
Spatial prediction of crystalline defects observed in molecular dynamic simulations of plastic damage, GCL Peterson and D Li and BJ Reich and D Brenner, JOURNAL OF APPLIED STATISTICS, 44, 1761-1784 (2017). (DOI: 10.1080/02664763.2016.1221915) (abstract)
Investigations on oil detachment from rough surfaces in an aqueous solution, WK Xie and YZ Sun and HT Liu and FH Zhang, RSC ADVANCES, 7, 31049-31060 (2017). (DOI: 10.1039/c7ra04766e) (abstract)
First-principles calculation of lithium insertion into homogeneous a-SiC2/5O6/5 as high performance anode, NB Liao and BR Zheng and M Zhang and W Xue, RSC ADVANCES, 7, 30559-30563 (2017). (DOI: 10.1039/c7ra05417c) (abstract)
Low thermal conductivity in Si/Ge hetero-twinned superlattices, HC Dong and B Wen and YW Zhang and R Melnik, RSC ADVANCES, 7, 29959-29965 (2017). (DOI: 10.1039/c7ra03833j) (abstract)
Molecular dynamics simulation of low-energy recoil events in titanate pyrochlores, LY Dong and W Setyawan and YH Li and R Devanathan and F Gao, RSC ADVANCES, 7, 35403-35410 (2017). (DOI: 10.1039/c7ra04699e) (abstract)
Evolution of displacement cascades in Fe-Cr structures with different 001 tilt grain boundaries, M Abu-Shams and W Haider and I Shabib, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 172, 364-378 (2017). (DOI: 10.1080/10420150.2017.1278760) (abstract)
An atomistic assessment of the impact of flaw orientation on the elastic and failure behavior of single-crystal Si nanometre-thick slabs, WJ Huang and S Bringuier and J Paul and K Simmons-Potter and K Muralidharan and BG Potter, PHILOSOPHICAL MAGAZINE, 97, 2425-2436 (2017). (DOI: 10.1080/14786435.2017.1340686) (abstract)
Evaluation of Mechanical Properties of Sigma 5(210)/001 Tilt Grain Boundary with Self-Interstitial Atoms by Molecular Dynamics Simulation, L Zhang and C Lu and LQ Pei and X Zhao and J Zhang and K Tieu, JOURNAL OF NANOMATERIALS, 2017, 8296458 (2017). (DOI: 10.1155/2017/8296458) (abstract)
Multiscale Modeling of Muscular-Skeletal Systems, GS Jung and MJ Buehler, ANNUAL REVIEW OF BIOMEDICAL ENGINEERING, VOL 19, 19, 435-457 (2017). (DOI: 10.1146/annurev- bioeng-071516-044555 bioeng-071516-044555) (abstract)
Size dependent deformation behaviour and dislocation mechanisms in < 100 > Cu nanowires, G Sainath and P Rohith and BK Choudhary, PHILOSOPHICAL MAGAZINE, 97, 2632-2657 (2017). (DOI: 10.1080/14786435.2017.1347300) (abstract)
MD simulations of mixtures of charged Gay-Berne and Lennard-Jones particles as models of ionic liquid crystals, T Margola and G Saielli and K Satoh, MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 649, 50-58 (2017). (DOI: 10.1080/15421406.2017.1303918) (abstract)
Mechanisms of subsurface damage and material removal during high speed grinding processes in Ni/Cu multilayers using a molecular dynamics study, QH Fang and Q Wang and J Li and X Zeng and YW Liu, RSC ADVANCES, 7, 42047-42055 (2017). (DOI: 10.1039/C7RA06975H) (abstract)
Theoretical Studies for Dendrimer-Based Drug Delivery, M Bello and J Fragoso-Vazquez and J Correa-Basurto, CURRENT PHARMACEUTICAL DESIGN, 23, 3048-3061 (2017). (DOI: 10.2174/1381612823666170228142429) (abstract)
Investigation on dislocation-based mechanisms of void growth and coalescence in single crystal and nanotwinned nickels by molecular dynamics simulation, YQ Zhang and SY Jiang, PHILOSOPHICAL MAGAZINE, 97, 2772-2794 (2017). (DOI: 10.1080/14786435.2017.1352108) (abstract)
Energy level alignment at semiconductor-water interfaces from atomistic and continuum solvation models, L Blumenthal and JM Kahk and R Sundararaman and P Tangney and J Lischner, RSC ADVANCES, 7, 43660-43670 (2017). (DOI: 10.1039/c7ra08357b) (abstract)
Characterization of the adsorption dynamics of trisodium citrate on gold in water solution, S Monti and G Barcaro and L Sementa and V Carravetta and H Agren, RSC ADVANCES, 7, 49655-49663 (2017). (DOI: 10.1039/c7ra10759e) (abstract)
Molecular dynamic simulation of nanocrystal formation and tensile deformation of TiAl alloy, PT Li and YQ Yang and ZH Xia and X Luo and N Jin and Y Gao and G Liu, RSC ADVANCES, 7, 48315-48323 (2017). (DOI: 10.1039/c7ra10010h) (abstract)
Schottky defects induced effects on the behaviors of high velocity shock compression of MgO, CG Zhang and XL Wang and J Zhang and KS Yang and Y Cheng and Z Zeng and XM Zhou and HQ Lin, RSC ADVANCES, 7, 45304-45310 (2017). (DOI: 10.1039/c7ra09303a) (abstract)
Thermal transport in graphene/stanene heterobilayer nanostructures with vacancies: an equilibrium molecular dynamics study, AI Khan and R Paul and S Subrina, RSC ADVANCES, 7, 44780-44787 (2017). (DOI: 10.1039/c7ra07843a) (abstract)
All-atom and coarse-grained force fields for polydimethylsiloxane, H Huang and FL Cao and L Wu and H Sun, MOLECULAR SIMULATION, 43, 1513-1522 (2017). (DOI: 10.1080/08927022.2017.1328597) (abstract)
Liquid metals: early contributions and some recent developments, C Regnaut and S Amokrane, CONDENSED MATTER PHYSICS, 20, 33702 (2017). (DOI: 10.5488/CMP.20.33702) (abstract)
Characterization of thermal and mechanical properties of stanene nanoribbons: a molecular dynamics study, AI Khan and R Paul and S Subrina, RSC ADVANCES, 7, 50485-50495 (2017). (DOI: 10.1039/c7ra09209a) (abstract)
MOLECULAR DYNAMICS SIMULATIONS OF SHOCK LOADING OF MATERIALS: A REVIEW AND TUTORIAL, MA Wood and MJ Cherukara and E Antillon and A Strachan, REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 30, 30, 43-92 (2017). (abstract)
Molecular dynamics study on the thermal buckling of carbon nanotubes in the presence of pre-load, F Mehralian and YT Beni and Y Kiani, MATERIALS RESEARCH EXPRESS, 4, 015011 (2017). (DOI: 10.1088/2053-1591/aa576a) (abstract)
Simulations of the effects of filler aggregation and filler-rubber bond on the elongation behavior of filled cross-linked rubber by coarse- grained molecular dynamics, H Yagyu, SOFT MATERIALS, 15, 263-271 (2017). (DOI: 10.1080/1539445X.2017.1352512) (abstract)
Void growth via atomistic simulation: will the formation of shear loops still grow a void under different thermo-mechanical constraints?, Y Cui and ZT Chen, PHILOSOPHICAL MAGAZINE, 97, 3142-3171 (2017). (DOI: 10.1080/14786435.2017.1369192) (abstract)
Magnetic structure of 001 tilt grain boundaries in bcc Fe studied viamagnetic potentials, A Mutter and BJ Wang and J Meiser and P Umstatter and HM Urbassek, PHILOSOPHICAL MAGAZINE, 97, 3027-3041 (2017). (DOI: 10.1080/14786435.2017.1364439) (abstract)
Stress fluctuations and elasticity in one- and two-component cubic crystals, D Li and H Xu, MOLECULAR PHYSICS, 115, 3104-3116 (2017). (DOI: 10.1080/00268976.2017.1349348) (abstract)
Strong effect of the interaction potential cut-off on the crystallinity of films grown by simulations, M Matas and J Houska, MOLECULAR SIMULATION, 43, 1436-1441 (2017). (DOI: 10.1080/08927022.2017.1319056) (abstract)
Interaction between lattice dislocations and low-angle grain boundaries in Ni via molecular dynamics simulations, Y Gao and ZH Jin, MOLECULAR SIMULATION, 43, 1172-1178 (2017). (DOI: 10.1080/08927022.2017.1356457) (abstract)
Role of chemical short-range order in atomic dynamics decoupling, CH Li and YW Luan and XJ Han and JG Li, MOLECULAR SIMULATION, 43, 1056-1060 (2017). (DOI: 10.1080/08927022.2017.1342121) (abstract)
Removal of arsenic ions using hexagonal boron nitride and graphene nanosheets: a molecular dynamics study, R Srivastava and A Kommu and N Sinha and JK Singh, MOLECULAR SIMULATION, 43, 985-996 (2017). (DOI: 10.1080/08927022.2017.1321754) (abstract)
Chemically specific coarse-grained models to investigate the structure of biomimetic membranes, M Kowalik and AB Schantz and A Naqi and YX Shen and I Sines and JK Maranas and M Kumar, RSC ADVANCES, 7, 54756-54771 (2017). (DOI: 10.1039/c7ra10573h) (abstract)
Desalination by dragging water using a low-energy nano-mechanical device of porous graphene, JL Rivera and F Villanueva-Mejia and P Navarro-Santos and FW Starr, RSC ADVANCES, 7, 53729-53739 (2017). (DOI: 10.1039/c7ra09847b) (abstract)
Efficient implementation of superquadric particles in Discrete Element Method within an open-source framework, A Podlozhnyuk and S Pirker and C Kloss, COMPUTATIONAL PARTICLE MECHANICS, 4, 101-118 (2017). (DOI: 10.1007/s40571-016-0131-6) (abstract)
Temperature Effects on Tensile and Compressive Mechanical Behaviors of C-S-H Structure via Atomic Simulation, H Xin and WH Lin and J Fu and W Li and ZH Wang, JOURNAL OF NANOMATERIALS, 2017, 8476258 (2017). (DOI: 10.1155/2017/8476258) (abstract)
The diffusion behavior and capacitance of tetraethylammonium/tetrafluoroborate ions in acetonitrile with different molar concentrations: a molecular dynamics study, PY Yang and SP Ju and HS Hsieh and JS Lin, RSC ADVANCES, 7, 55044-55050 (2017). (DOI: 10.1039/c7ra09465e) (abstract)
On the Extraction of HCl and H2PtCl6 by Tributyl Phosphate: A Mode of Action Study, KJ MacRuary and RJ Gordon and RA Grant and S Woollam and RJ Ellis and PA Tasker and JB Love and CA Morrison, SOLVENT EXTRACTION AND ION EXCHANGE, 35, 531-548 (2017). (DOI: 10.1080/07366299.2017.1379724) (abstract)
Lattice Thermal Conductivity of Pristine Si Nanowires: Classical Nonequilibrium Molecular Dynamics Study, M Park and YS Kim, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 21, 278-286 (2017). (DOI: 10.1080/15567265.2017.1308979) (abstract)
Double reorientation in < 110 > Cu nanowires, P Rohith and G Sainath and BK Choudhary, PHILOSOPHICAL MAGAZINE LETTERS, 97, 408-416 (2017). (DOI: 10.1080/09500839.2017.1390618) (abstract)
Molecular dynamics study of wettability and pitch effects on maximum critical heat flux in evaporation and pool boiling heat transfer, R Diaz and ZX Guo, NUMERICAL HEAT TRANSFER PART A-APPLICATIONS, 72, 891-903 (2017). (DOI: 10.1080/10407782.2017.1412710) (abstract)
An atomistic modelling and statistical analysis study of crack-void interaction in Aluminum, S Chandra and MK Samal and NN Kumar and VM Chavan and S Raghunathan, PHILOSOPHICAL MAGAZINE LETTERS, 97, 504-514 (2017). (DOI: 10.1080/09500839.2018.1425006) (abstract)
Molecular Dynamic Study of Water-Cluster Structure in PFSA and PFIA Ionomers, VV Atrazhev and TY Astakhova and VI Sultanov and ML Perry and SF Burlatsky, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 164, F1265-F1271 (2017). (DOI: 10.1149/2.0041713jes) (abstract)
The mechanics and design of a lightweight three-dimensional graphene assembly, Z Qin and GS Jung and MJ Kang and MJ Buehler, SCIENCE ADVANCES, 3, e1601536 (2017). (DOI: 10.1126/sciadv.1601536) (abstract)
Molecular dynamics simulation of the mechanical properties of multilayer graphene oxide nanosheets, X Zhang and SY Liu and H Liu and JW Zhang and XN Yang, RSC ADVANCES, 7, 55005-55011 (2017). (DOI: 10.1039/c7ra10273a) (abstract)
The effect of defects on the interfacial mechanical properties of graphene/epoxy composites, MY Li and HLZ Zhou and Y Zhang and YG Liao and HM Zhou, RSC ADVANCES, 7, 46101-46108 (2017). (DOI: 10.1039/c7ra08243f) (abstract)
Incipient plasticity of diamond during nanoindentation, C Xu and CM Liu and HK Wang, RSC ADVANCES, 7, 36093-36100 (2017). (DOI: 10.1039/c7ra05721k) (abstract)
Influence of normal load on the three-body abrasion behaviour of monocrystalline silicon with ellipsoidal particle, JQ Shi and J Chen and XQ Wei and L Fang and K Sun and JP Sun and J Han, RSC ADVANCES, 7, 30929-30940 (2017). (DOI: 10.1039/c7ra02148h) (abstract)
Mechanisms of crack propagation in nanoscale single crystal, bicrystal and tricrystal nickels based on molecular dynamics simulation, YQ Zhang and SY Jiang and XM Zhu and YA Zhao, RESULTS IN PHYSICS, 7, 1722-1733 (2017). (DOI: 10.1016/j.rinp.2017.04.039) (abstract)
Deformation of nanocrystalline binary aluminum alloys with segregation of Mg, Co and Ti at grain boundaries, AV Zinovev and MG Bapanina and RI Babicheva and NA Enikeev and SV Dmitriev and K Zhou, PHYSICS OF METALS AND METALLOGRAPHY, 118, 65-74 (2017). (DOI: 10.1134/S0031918X16110144) (abstract)
Atomistic study on shock behaviour of NiTi shape memory alloy, QY Yin and XQ Wu and CG Huang, PHILOSOPHICAL MAGAZINE, 97, 1311-1333 (2017). (DOI: 10.1080/14786435.2017.1294769) (abstract)
Nanomechanical modeling of interfaces of polyvinyl alcohol (PVA)/clay nanocomposite, B Paliwal and WB Lawrimore and MQ Chandler and MF Horstemeyer, PHILOSOPHICAL MAGAZINE, 97, 1179-1208 (2017). (DOI: 10.1080/14786435.2017.1293859) (abstract)
Molecular dynamics simulation of interfaces and microstructure evolution during high-speed sliding, K Chen and LB Wang and YT Chen and QW Wang, NUMERICAL HEAT TRANSFER PART A-APPLICATIONS, 72, 519-535 (2017). (DOI: 10.1080/10407782.2017.1386513) (abstract)
Modeling Water Flow Through Carbon Nanotube Membranes with Entrance/Exit Effects, ME Suk and NR Aluru, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 21, 247-262 (2017). (DOI: 10.1080/15567265.2017.1355949) (abstract)
Bottom-up Design of Three-Dimensional Carbon-Honeycomb with Superb Specific Strength and High Thermal Conductivity, ZQ Pang and XK Gu and YJ Wei and RG Yang and MS Dresselhaue, NANO LETTERS, 17, 179-185 (2017). (DOI: 10.1021/acs.nanolett.6b03711) (abstract)
One-step electrodeposited 3D-ternary composite of zirconia nanoparticles, rGO and polypyrrole with enhanced supercapacitor performance, APP Alves and R Koizumi and A Samanta and LD Machado and AK Singh and DS Galvao and GG Silva and CS Tiwary and PM Ajayan, NANO ENERGY, 31, 225-232 (2017). (DOI: 10.1016/j.nanoen.2016.11.018) (abstract)
The effect of chemical functionalisation on nanoporous energy absorption system, JH Pu and GX Li and GH Tang and HY Sun and D Niu, MOLECULAR SIMULATION, 43, 1442-1447 (2017). (DOI: 10.1080/08927022.2017.1319057) (abstract)
Evolution of bubbles in decomposition and replacement process of methane hydrate, YN Liu and L Zhao and S Deng and DS Bai, MOLECULAR SIMULATION, 43, 1061-1073 (2017). (DOI: 10.1080/08927022.2017.1359745) (abstract)
A molecular dynamics simulation on the effect of different parameters on thermal resistance of graphene-argon interface, A Amani and SMH Karimian and M Seyednia, MOLECULAR SIMULATION, 43, 276-283 (2017). (DOI: 10.1080/08927022.2016.1265959) (abstract)
Molecular simulation of shale gas adsorption onto overmature type II model kerogen with control microporosity, L Michalec and M Lisal, MOLECULAR PHYSICS, 115, 1086-1103 (2017). (DOI: 10.1080/00268976.2016.1243739) (abstract)
Cohesive energy in graphene/MoS2 heterostructures, MQ Le, MECCANICA, 52, 307-315 (2017). (DOI: 10.1007/s11012-016-0402-6) (abstract)
Mechanical Behavior of Nano Structures Using Atomic-Scale Finite Element Method (AFEM), DA Damasceno and E Mesquita and RNKD Rajapakse, LATIN AMERICAN JOURNAL OF SOLIDS AND STRUCTURES, 14, 2046-2066 (2017). (DOI: 10.1590/1679-78254050) (abstract)
Atomistic simulation for deforming complex alloys with application toward TWIP steel and associated physical insights, P Wang and SF Xu and JB Liu and XY Li and YJ Wei and HT Wang and HJ Gao and W Yang, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 98, 290-308 (2017). (DOI: 10.1016/j.jmps.2016.09.008) (abstract)
Deformation and fracture of echinoderm collagen networks, M Ovaska and Z Bertalan and A Miksic and M Sugni and C Di Benedetto and C Ferrario and L Leggio and L Guidetti and MJ Alava and CAM La Porta and S Zapperi, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 65, 42-52 (2017). (DOI: 10.1016/j.jmbbm.2016.07.035) (abstract)
Ion Diffusivity through the Solid Electrolyte Interphase in Lithium-Ion Batteries, L Benitez and JM Seminario, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 164, E3159-E3170 (2017). (DOI: 10.1149/2.0181711jes) (abstract)
Slip dislocation and twin nucleation mechanisms in hcp metals, A Ostapovets and A Serra, JOURNAL OF MATERIALS SCIENCE, 52, 533-540 (2017). (DOI: 10.1007/s10853-016-0351-4) (abstract)
Free Energy-Based Coarse-Grained Force Field for Binary Mixtures of Hydrocarbons, Nitrogen, Oxygen, and Carbon Dioxide, FL Cao and JD Deetz and H Sun, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57, 50-59 (2017). (DOI: 10.1021/acs.jcim.6b00685) (abstract)
A Molecular Dynamics Study of Partitionless Solidification and Melting of Al-Cu Alloys, SK Deb Nath and Y Shibuta and M Ohno and T Takaki and T Mohri, ISIJ INTERNATIONAL, 57, 1774-1779 (2017). (DOI: 10.2355/isijinternational.ISIJINT-2017-221) (abstract)
Molecular dynamics simulation of asphalt-aggregate interface adhesion strength with moisture effect, H Wang and EQ Lin and GJ Xu, INTERNATIONAL JOURNAL OF PAVEMENT ENGINEERING, 18, 414-423 (2017). (DOI: 10.1080/10298436.2015.1095297) (abstract)
Lattice orientation and crack size effect on the mechanical properties of Graphene, PR Budarapu and B Javvaji and VK Sutrakar and DR Mahapatra and M Paggi and G Zi and T Rabczuk, INTERNATIONAL JOURNAL OF FRACTURE, 203, 81-98 (2017). (DOI: 10.1007/s10704-016-0115-9) (abstract)
ESTIMATION OF MICROMECHANICAL NiAl SINTERING MODEL PARAMETERS FROM THE MOLECULAR SIMULATIONS, M Mazdziarz and J Rojek and S Nosewicz, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 15, 343-358 (2017). (DOI: 10.1615/IntJMultCompEng.2017020289) (abstract)
Simulation of Single Particle Displacement Damage in Silicon-Part II: Generation and Long-Time Relaxation of Damage Structure, A Jay and M Raine and N Richard and N Mousseau and V Goiffon and A Hemeryck and P Magnan, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 64, 141-148 (2017). (DOI: 10.1109/TNS.2016.2628089) (abstract)
Room Temperature SiC-SiO2 Wafer Bonding Enhanced by Using an Intermediate Si Nano Layer, F Mu and K Iguchi and H Nakazawa and Y Takahashi and R He and M Fujino and T Suga, ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 6, P227-P230 (2017). (DOI: 10.1149/2.0081705jss) (abstract)
Molecular dynamics simulation on formation mechanism of grain boundary steps in micro-cutting of polycrystalline copper, DH Liu and G Wang and JC Yu and Y Rong, COMPUTATIONAL MATERIALS SCIENCE, 126, 418-425 (2017). (DOI: 10.1016/j.commatsci.2016.10.001) (abstract)
Molecular simulations of the influence of defects and functionalization on the shear strength of carbon nanotube-epoxy polymer interfaces, X Peng and SA Meguid, COMPUTATIONAL MATERIALS SCIENCE, 126, 204-216 (2017). (DOI: 10.1016/j.commatsci.2016.09.026) (abstract)
Interfacial Li-ion localization in hierarchical carbon anodes, NW McNutt and O Rios and V Maroulas and DJ Keffer, CARBON, 111, 828-834 (2017). (DOI: 10.1016/j.carbon.2016.10.061) (abstract)
Property Analysis of Exfoliated Graphite Nanoplatelets Modified Asphalt Model Using Molecular Dynamics (MD) Method, H Yao and QL Dai and ZP You and A Bick and M Wang and SC Guo, APPLIED SCIENCES-BASEL, 7, 43 (2017). (DOI: 10.3390/app7010043) (abstract)
Molecular Dynamics Modeling of the Effect of Nanotwins on the Superelasticity of Single-Crystalline NiTi Alloys, Y Guo and XG Zeng and HY Chen and TX Han and HY Tian and F Wang, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2017, 7427039 (2017). (DOI: 10.1155/2017/7427039) (abstract)
Interfacial thermal conductance between few to tens of layered-MoS2 and c-Si: Effect of MoS2 thickness, PY Yuan and C Li and S Xu and J Liu and XW Wang, ACTA MATERIALIA, 122, 152-165 (2017). (DOI: 10.1016/j.actamat.2016.09.045) (abstract)
Deformation mechanisms in Ti/TiN multilayer under compressive loading, W Yang and G Ayoub and I Salehinia and B Mansoor and H Zbib, ACTA MATERIALIA, 122, 99-108 (2017). (DOI: 10.1016/j.actamat.2016.09.039) (abstract)
Role of Atomic Layer Functionalization in Building Scalable Bottom-Up Assembly of Ultra-Low Density Multifunctional Three-Dimensional Nanostructures, PS Owuor and T Tsafack and HY Hwang and OK Park and S Ozden and S Bhowmick and SAS Amanulla and R Vajtai and J Lou and CS Tiwary and PM Ajayan, ACS NANO, 11, 806-813 (2017). (DOI: 10.1021/acsnano.6b07249) (abstract)
Big Effect of Small Nanoparticles: A Shift in Paradigm for Polymer Nanocomposites, SW Cheng and SJ Xie and JMY Carrillo and B Carroll and H Martin and PF Cao and MD Dadmun and BG Sumpter and VN Novikov and KS Schweizer and AP Sokolov, ACS NANO, 11, 752-759 (2017). (DOI: 10.1021/acsnano.6b07172) (abstract)
Stress-Strain Behavior of Carbon Nanotube Under Compressive Loading, AK Srivastava and D Kumar, ADVANCED SCIENCE LETTERS, 22, 3777-3780 (2016). (DOI: 10.1166/asl.2016.8047) (abstract)
ExTASY: Scalable and Flexible Coupling of MD Simulations and Advanced Sampling Techniques, V Balasubramanian and I Bethune and A Shkurti and E Breitmoser and E Hruska and C Clementi and C Laughton and S Jha, PROCEEDINGS OF THE 2016 IEEE 12TH INTERNATIONAL CONFERENCE ON E-SCIENCE (E-SCIENCE), 361-370 (2016). (abstract)
Optimal Execution of Co-analysis for Large-scale Molecular Dynamics Simulations, P Malakar and V Vishwanath and C Knight and T Munson and ME Papka, SC '16: PROCEEDINGS OF THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS, 702-713 (2016). (abstract)
Designing MPI Library with On-Demand Paging (ODP) of InfiniBand: Challenges and Benefits, MZ Li and K Hamidouche and XY Lu and H Subramoni and J Zhang and DK Panda, SC '16: PROCEEDINGS OF THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS, 433-443 (2016). (abstract)
Understanding Performance Interference in Next-Generation HPC Systems, OH Mondragon and PG Bridges and S Levy and KB Ferreira and P Widener, SC '16: PROCEEDINGS OF THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS, 384-395 (2016). (abstract)
Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency, WM Brown and A Semin and M Hebenstreit and S Khvostov and K Raman and SJ Plimpton, SC '16: PROCEEDINGS OF THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS, 82-93 (2016). (abstract)
Tensile strength of Al matrix with nanoscale Cu, Ti and Mg inclusions, VV Pogorelko and AE Mayer, XXXI INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER (ELBRUS 2016), 774, 012034 (2016). (DOI: 10.1088/1742-6596/774/1/012034) (abstract)
Molecular dynamic simulations of the high-speed copper nanoparticles collision with the aluminum surface, VV Pogorelko and AE Mayer, XXXI INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER (ELBRUS 2016), 774, 012029 (2016). (DOI: 10.1088/1742-6596/774/1/012029) (abstract)
Effect of sharp maximum in ion diffusivity for liquid xenon, AV Lankin and MA Orekhov, XXXI INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER (ELBRUS 2016), 774, 012035 (2016). (DOI: 10.1088/1742-6596/774/1/012035) (abstract)
Atomistic simulation of a superionic transition in fluorite type structures UO2, UN2, TiH2, MA Korneva and SV Starikov, XXXI INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER (ELBRUS 2016), 774, 012037 (2016). (DOI: 10.1088/1742-6596/774/1/012037) (abstract)
Rheology of liquid n-triacontane: Molecular dynamics simulation, ND Kondratyuk and GE Norman and VV Stegailov, XXXI INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER (ELBRUS 2016), 774, 012039 (2016). (DOI: 10.1088/1742-6596/774/1/012039) (abstract)
Features of structure and phase transitions in pure uranium and U-Mo alloys: atomistic simulation, LN Kolotova and AY Kuksin and DE Smirnova and SV Starikov and VI Tseplyaev, XXXI INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER (ELBRUS 2016), 774, 012036 (2016). (DOI: 10.1088/1742-6596/774/1/012036) (abstract)
Nucleation of carbon nanostructures: Molecular dynamics with reactive potentials, GM Galiullina and ND Orekhov and VV Stegailov, XXXI INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER (ELBRUS 2016), 774, 012033 (2016). (DOI: 10.1088/1742-6596/774/1/012033) (abstract)
Vibrational properties of bcc U and Mo at different temperatures, KS Fidanyan and VV Stegailov, XXXI INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER (ELBRUS 2016), 774, 012031 (2016). (DOI: 10.1088/1742-6596/774/1/012031) (abstract)
Molecular dynamic investigations of the shock pulses interaction with nanostructured free surface of a target, AA Ebel and AE Mayer, XXXI INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER (ELBRUS 2016), 774, 012060 (2016). (DOI: 10.1088/1742-6596/774/1/012060) (abstract)
Atomistic and Coarse-grained Simulations of Hexabenzocoronene Crystals, OG Ziogos and G Megariotis and DN Theodorou, 5TH INTERNATIONAL CONFERENCE ON MATHEMATICAL MODELING IN PHYSICAL SCIENCES (IC-MSQUARE 2016), 738, 012019 (2016). (DOI: 10.1088/1742-6596/738/1/012019) (abstract)
Molecular modeling and simulation of atactic polystyrene/amorphous silica nanocomposites, I Mathioudakis and GG Vogiatzis and C Tzoumanekas and DN Theodorou, 5TH INTERNATIONAL CONFERENCE ON MATHEMATICAL MODELING IN PHYSICAL SCIENCES (IC-MSQUARE 2016), 738, 012021 (2016). (DOI: 10.1088/1742-6596/738/1/012021) (abstract)
Exploring Application Performance on Emerging Hybrid-Memory Supercomputers, IB Peng and S Markidis and E Laure and G Kestor and R Gioiosa, PROCEEDINGS OF 2016 IEEE 18TH INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING AND COMMUNICATIONS; IEEE 14TH INTERNATIONAL CONFERENCE ON SMART CITY; IEEE 2ND INTERNATIONAL CONFERENCE ON DATA SCIENCE AND SYSTEMS (HPCC/SMARTCITY/DSS), 473-480 (2016). (DOI: 10.1109/HPCC-SmartCity-DSS.2016.102 SmartCity-DSS.2016.102) (abstract)
Implementing Molecular Dynamics Simulation on Sunway TaihuLight System, WQ Dong and LT Kang and Z Quan and KL Li and KQ Li and ZY Hao and XH Xie, PROCEEDINGS OF 2016 IEEE 18TH INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING AND COMMUNICATIONS; IEEE 14TH INTERNATIONAL CONFERENCE ON SMART CITY; IEEE 2ND INTERNATIONAL CONFERENCE ON DATA SCIENCE AND SYSTEMS (HPCC/SMARTCITY/DSS), 443-450 (2016). (DOI: 10.1109/HPCC-SmartCity-DSS.2016.117 SmartCity-DSS.2016.117) (abstract)
Molecular Dynamics Simulations of ZnTe/Cu Back Contacts for CdTe Solar Cells, R Aguirre and JJ Chavez and XW Zhou and SF Almeida and D Zubia, 2016 IEEE 43RD PHOTOVOLTAIC SPECIALISTS CONFERENCE (PVSC), 1405-1407 (2016). (abstract)
Some Critical Issues in Pattern Collapse Prevention and Repair, XM Xu and N Vrancken and G Vereecke and S Suhard and G Pourtois and F Holsteyns, ULTRA CLEAN PROCESSING OF SEMICONDUCTOR SURFACES XIII, 255, 147-151 (2016). (DOI: 10.4028/www.scientific.net/SSP.255.147) (abstract)
Multi-threaded Construction of Neighbour Lists for Particle Systems in OpenMP, R Halver and G Sutmann, PARALLEL PROCESSING AND APPLIED MATHEMATICS, PPAM 2015, PT II, 9574, 153-165 (2016). (DOI: 10.1007/978-3-319-32152-3_15) (abstract)
Towards Understanding Optimal Load-Balancing of Heterogeneous Short- Range Molecular Dynamics, S Hirschmann and D Pfluger and CW Glass, 2016 23RD IEEE INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING WORKSHOPS (HIPCW 2016), 130-141 (2016). (DOI: 10.1109/HiPCW.2016.24) (abstract)
OTFX: An In-memory Event Tracing Extension to the Open Trace Format 2, M Wagner and A Knupfer and WE Nagel, ALGORITHMS AND ARCHITECTURES FOR PARALLEL PROCESSING, ICA3PP 2016 COLLOCATED WORKSHOPS, 10049, 3-17 (2016). (DOI: 10.1007/978-3-319-49956-7_1) (abstract)
Mechanical properties of bimetallic one-dimensional structures, EM Smelova and II Sitnikov and VS Zelensky and KM Tsysar and VG Andreev and VA Vdovin and AM Saletsky, INTERNATIONAL CONFERENCE ON MICRO- AND NANO- ELECTRONICS 2016, 10224, 1022406 (2016). (DOI: 10.1117/12.2267129) (abstract)
MOLECULAR DYNAMICS SIMULATION WITH INTERVAL-VALUED INTERATOMIC POTENTIALS, A Tran and Y Wang, PROCEEDINGS OF THE ASME INTERNATIONAL DESIGN ENGINEERING TECHNICAL CONFERENCES AND COMPUTERS AND INFORMATION IN ENGINEERING CONFERENCE, 2016, VOL 1A, UNSP V01AT02A022 (2016). (abstract)
Ti-Al Intermetallic Compounds Synthesis in Coatings Deposited by Cold Spraying, SP Kiselev and NS Ryashin, INTERNATIONAL CONFERENCE ON THE METHODS OF AEROPHYSICAL RESEARCH (ICMAR 2016), 1770, 030093 (2016). (DOI: 10.1063/1.4964035) (abstract)
Modeling of formation mechanism and optical properties of Si/Au core- shell nanoparticles, GP Zograf and MV Rybin and DA Zuev and SV Makarov and PA Below and NY Lopanitsyna and AY Kuksin and SV Starikov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON DAYS ON DIFFRACTION 2016 (DD), 460-463 (2016). (abstract)
LIQUID LAYERING AND THE ENHANCED THERMAL CONDUCTIVITY OF Ar-Cu NANOFLUIDS: A MOLECULAR DYNAMICS STUDY, J Paul and AK Madhu and UB Jayadeep and CB Sobhan, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2016, VOL 1, V001T04A009 (2016). (abstract)
Effect of Nanostructures and Wettability on the Instability of Thin Water Films on a Solid Surface: A Molecular Dynamics Study, LY Sun and J Zhou and P Jones, PROCEEDINGS OF THE ASME 14TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS, AND MINICHANNELS, 2016, V001T08A001 (2016). (abstract)
COMPARATIVE STUDIES ON WATER SELF-DIFFUSIVITY CONFINED IN GRAPHENE NANOGAP: MOLECULAR DYNAMICS SIMULATION, M Moulod and G Hwang, PROCEEDINGS OF THE ASME 14TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS, AND MINICHANNELS, 2016, V001T08A003 (2016). (abstract)
ADSORPTION-CONTROLLED THERMAL DIODE: NONEQUILIBRIUM MOLECULAR DYNAMICS SIMULATION, T Avanessian and G Hwang, PROCEEDINGS OF THE ASME 14TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS, AND MINICHANNELS, 2016, V001T11A003 (2016). (abstract)
Molecular Dynamics Study of the Tensile Deformation on Aluminum nanorod, YL Liu and DK Shao and YT Zeng and WK Wang and MQ Lu, PROCEEDINGS OF THE 2016 4TH INTERNATIONAL CONFERENCE ON SENSORS, MECHATRONICS AND AUTOMATION (ICSMA 2016), 136, 139-146 (2016). (abstract)
Effect of Interface on the Deformation of Aluminium Bicrystal: Atomistic Simulation Study, SH Yan and BB Xing and QH Qin, 2016 INTERNATIONAL CONFERENCE ON DESIGN, MECHANICAL AND MATERIAL ENGINEERING (D2ME 2016), 82, 02010 (2016). (DOI: 10.1051/matecconf/20168202010) (abstract)
Strain Effect on the Device Characteristics of Vertical Tunneling Graphene Heterostructure-Based Transistor, N Ghobadi, 2016 24TH IRANIAN CONFERENCE ON ELECTRICAL ENGINEERING (ICEE), 1897-1901 (2016). (abstract)
Method and Software for Modeling the Building Materials as Dispersions, VA Smirnov and EV Korolev and AV Evstigneev and OI Poddaeva, PROCEEDINGS OF THE INTERNATIONAL SYMPOSIUM ON MECHANICAL ENGINEERING AND MATERIAL SCIENCE, 93, 221-226 (2016). (abstract)
Investigation of load imbalance in the hybrid atomistic-continuum simulation based on geometric coupling, Q Wang and XG Ren and C Li and WJ Yang, PROCEEDINGS OF THE 2016 INTERNATIONAL CONFERENCE ON INNOVATIVE MATERIAL SCIENCE AND TECHNOLOGY (IMST 2016), 139, 225-231 (2016). (abstract)
First principles and molecular dynamics modeling investigation on polyethylene, BZ Xu and N Bowler and SP Beckman, 2016 IEEE CONFERENCE ON ELECTRICAL INSULATION AND DIELECTRIC PHENOMENA (IEEE CEIDP), 885-888 (2016). (abstract)
Multi-scale Modeling of Radiation Damage: Large Scale Data Analysis, M Warrier and U Bhardwaj and S Bukkuru, XXVII IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS (CCP2015), 759, 012078 (2016). (DOI: 10.1088/1742-6596/759/1/012078) (abstract)
Young's modulus of defective graphene sheet from intrinsic thermal vibrations, S Thomas and MS Mrudul and KM Ajith and MC Valsakumar, XXVII IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS (CCP2015), 759, 012048 (2016). (DOI: 10.1088/1742-6596/759/1/012048) (abstract)
First principles calculation of thermoelectric parameters of Monolayer- and Bilayer-Graphene and Heterostructures of Graphene and h-BN, R D'Souza and S Mukherjee, XXVII IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS (CCP2015), 759, 012040 (2016). (DOI: 10.1088/1742-6596/759/1/012040) (abstract)
Identifying Interstitials in MD Simulations Max Space Clustering Method, S Bukkuru and U Bhardwaj and ADP Rao and M Warrier, XXVII IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS (CCP2015), 759, 012092 (2016). (DOI: 10.1088/1742-6596/759/1/012092) (abstract)
Optimisation of a Molecular Dynamics Simulation of Chromosome Condensation, TR Law and J Hancox and TMK Cheng and RAG Chaleil and SA Wright and PA Bates and SA Jarvis, PROCEEDINGS OF 28TH IEEE INTERNATIONAL SYMPOSIUM ON COMPUTER ARCHITECTURE AND HIGH PERFORMANCE COMPUTING, (SBAC-PAD 2016), 126-133 (2016). (DOI: 10.1109/SBAC- PAD.2016.24) (abstract)
Deduplication Potential of HPC Applications' Checkpoints, J Kaiser and R Gad and T Suss and F Padua and L Nagel and A Brinkmann, 2016 IEEE INTERNATIONAL CONFERENCE ON CLUSTER COMPUTING (CLUSTER), 413-422 (2016). (DOI: 10.1109/CLUSTER.2016.32) (abstract)
Performance Characterization of Hypervisor- and Container-based Virtualization for HPC on SR-IOV Enabled InfiniBand Clusters, J Zhang and XY Lu and DK Panda, 2016 IEEE 30TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM WORKSHOPS (IPDPSW), 1777-1784 (2016). (DOI: 10.1109/IPDPSW.2016.178) (abstract)
Coupling LAMMPS and the vl3 Framework for Co-Visualization of Atomistic Simulations, S Rizzi and M Hereld and J Insley and P Malakar and ME Papka and T Uram and V Vishwanath, 2016 IEEE 30TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM WORKSHOPS (IPDPSW), 1038-1042 (2016). (DOI: 10.1109/IPDPSW.2016.26) (abstract)
NiMC: Characterizing and Eliminating Network-Induced Memory Contention, T Groves and RE Grant and D Arnold, 2016 IEEE 30TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM (IPDPS 2016), 253-262 (2016). (DOI: 10.1109/IPDPS.2016.29) (abstract)
How I Learned to Stop Worrying and Love In Situ Analytics: Leveraging Latent Synchronization in MPI Collective Algorithms, S Levy and KB Ferreira and P Widener and PG Bridges and OH Mondragon, PROCEEDINGS OF THE 23RD EUROPEAN MPI USERS' GROUP MEETING (EUROMPI 2016), 140-153 (2016). (DOI: 10.1145/2966884.2966920) (abstract)
Velocity and Thermal Slip at the Moving Contact Line, JJ Thalakkottor and K Mohseni, 2016 15TH IEEE INTERSOCIETY CONFERENCE ON THERMAL AND THERMOMECHANICAL PHENOMENA IN ELECTRONIC SYSTEMS (ITHERM), 1139-1142 (2016). (abstract)
Multi-Level Memory Policies: What You Add Is More Important Than What You Take Out, SD Hammond and AF Rodrigues and GR Voskuilen, MEMSYS 2016: PROCEEDINGS OF THE INTERNATIONAL SYMPOSIUM ON MEMORY SYSTEMS, 88-93 (2016). (DOI: 10.1145/2989081.2989117) (abstract)
A Practical Approach to Overcome Glitches in Achieving High Performance Computing, SK Muhiddin and SB Yalavarthi and DVC Shekar, PROCEEDINGS OF THE 10TH INDIACOM - 2016 3RD INTERNATIONAL CONFERENCE ON COMPUTING FOR SUSTAINABLE GLOBAL DEVELOPMENT, 464-469 (2016). (abstract)
Propagation of Elastic Waves in Nanostructures, S Gopalakrishnan, NANOSENSORS, BIOSENSORS, AND INFO-TECH SENSORS AND SYSTEMS 2016, 9802, 98020N (2016). (DOI: 10.1117/12.2218203) (abstract)
Delta: Data Reduction for Integrated Application Workflows and Data Storage, J Lofstead and G Jean-Baptiste and R Oldfield, HIGH PERFORMANCE COMPUTING, ISC HIGH PERFORMANCE 2016 INTERNATIONAL WORKSHOPS, 9945, 142-152 (2016). (DOI: 10.1007/978-3-319-46079-6_11) (abstract)
Atomistic Modeling and Simulation for Solving Gas Extraction Problems, GE Norman and VV Pisarev and GS Smirnov and VV Stegailov, FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION, 137-151 (2016). (DOI: 10.1007/978-981-10-1128-3_9) (abstract)
Influence of the Precursor Composition and Reaction Conditions on Raney-Nickel Catalytic System, S Schweizer and R Chaudret and T Spyriouni and J Low and L Subramanian, FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION, 125-135 (2016). (DOI: 10.1007/978-981-10-1128-3_8) (abstract)
Optimizing Molecular Models Through Force-Field Parameterization via the Efficient Combination of Modular Program Packages, M Hulsmann and KN Kirschner and A Kramer and DD Heinrich and O Kramer-Fuhrmann and D Reith, FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION, 53-77 (2016). (DOI: 10.1007/978-981-10-1128-3_4) (abstract)
Development of a Coarse-Grained Water Forcefield via Multistate Iterative Boltzmann Inversion, TC Moore and CR Iacovella and C McCabe, FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION, 37-52 (2016). (DOI: 10.1007/978-981-10-1128-3_3) (abstract)
Memetic Optimization of Graphene-Like Materials on Intel PHI Coprocessor, W Kus and A Mrozek and T Burczynski, ARTIFICIAL INTELLIGENCE AND SOFT COMPUTING, ICAISC 2016, 9692, 401-410 (2016). (DOI: 10.1007/978-3-319-39378-0_35) (abstract)
Features of Structural Changes in Aluminum Specimens with Various Crystallographic Orientation under Ion Irradiation, DS Kryzhevich and AV Korchuganov and KP Zolnikov and SG Psakhie, ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2016, 1783, 020120 (2016). (DOI: 10.1063/1.4966413) (abstract)
Plastic Deformation Nucleation in Elastically Loaded CuNi Alloy during Nanoindentation, DS Kryzhevich and AV Korchuganov and KP Zolnikov and SG Psakhie, ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2016, 1783, 020121 (2016). (DOI: 10.1063/1.4966414) (abstract)
Free Surface Damage Induced by Irradiation of BCC Iron, AV Korchuganov, ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2016, 1783, 020099 (2016). (DOI: 10.1063/1.4966392) (abstract)
Peculiarities of Molecular Hydrogen Behavior in Palladium Nanopores of Different Morphology, AV Korchuganov and KP Zolnikov and DS Kryzhevich and SG Psakhie, ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2016, 1783, 020101 (2016). (DOI: 10.1063/1.4966394) (abstract)
Study Of Non-Reactive Scattering From Graphene Using Molecular Beam Experiments And Molecular Dynamics, NA Mehta and DA Levin and VJ Murray and TK Minton, 30TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS (RGD 30), 1786, 100003 (2016). (DOI: 10.1063/1.4967614) (abstract)
A Closer Look at the Motion of P-carborane on Gold Surface, SMH Lavasani and HN Pishkenari and A Meghdari, 2016 INTERNATIONAL CONFERENCE ON MANIPULATION, AUTOMATION AND ROBOTICS AT SMALL SCALES (MARSS) (2016). (abstract)
Efficiency of the Tegra K1 and X1 Systems-on-Chip for Classical Molecular Dynamics, VP Nikolskiy and VV Stegailov and VS Vecher, 2016 INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING & SIMULATION (HPCS 2016), 682-689 (2016). (abstract)
Hydrodynamic Radius Fluctuations in Model DNA-Grafted Nanoparticles, F Vargas-Lara and FW Starr and JF Douglas, VIII INTERNATIONAL CONFERENCE ON TIMES OF POLYMERS AND COMPOSITES: FROM AEROSPACE TO NANOTECHNOLOGY, 1736, 020080 (2016). (DOI: 10.1063/1.4949655) (abstract)
Conformational Nature of DNA-Grafted Chains on Spherical Gold Nanoparticles, JF Douglas and FW Starr and F Vargas-Lara, VIII INTERNATIONAL CONFERENCE ON TIMES OF POLYMERS AND COMPOSITES: FROM AEROSPACE TO NANOTECHNOLOGY, 1736, 020081 (2016). (DOI: 10.1063/1.4949656) (abstract)
Molecular-dynamics simulations of crosslinking and confinement effects on structure, segmental mobility and mechanics of filled elastomers, T Davris and AV Lyulin, VIII INTERNATIONAL CONFERENCE ON TIMES OF POLYMERS AND COMPOSITES: FROM AEROSPACE TO NANOTECHNOLOGY, 1736, 020005 (2016). (DOI: 10.1063/1.4949579) (abstract)
Formal Modeling of Biological Systems, QS Wang and EM Clarke, 2016 IEEE INTERNATIONAL HIGH LEVEL DESIGN VALIDATION AND TEST WORKSHOP (HLDVT), 178-184 (2016). (abstract)
INVESTIGATION OF THE EFFECTS OF HYDROGEN ATOMS CONCENTRATION ON THE TUNGSTEN SIGMA 5 (310) SYMMETRIC TILT GRAIN BOUNDARY, K Atiku and X Yang, PROCEEDINGS OF THE 24TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING, 2016, VOL 5, UNSP V005T15A030 (2016). (abstract)
Atomistic study of the anisotropic interaction between extended and point defects in crystalline silicon and its influence on Si self- interstitial diffusion, I Santos and M Aboy and LA Marques and P Lopez and M Ruiz and L Pelaz and AM Hernandez-Diaz and P Castrillo, 2016 INTERNATIONAL CONFERENCE ON SIMULATION OF SEMICONDUCTOR PROCESSES AND DEVICES (SISPAD), 35-37 (2016). (abstract)
Mitigating MPI Message Matching Misery, M Flajslik and J Dinan and KD Underwood, HIGH PERFORMANCE COMPUTING, 9697, 281-299 (2016). (DOI: 10.1007/978-3-319-41321-1_15) (abstract)
Nanoscale Elastic Recovery of Silicon While Cutting at Different Temperatures: An MD Simulation-Based Study, SZ Chavoshi and XC Luo, ADVANCES IN MANUFACTURING TECHNOLOGY XXX, 3, 131-136 (2016). (DOI: 10.3233/978-1-61499-668-2-131) (abstract)
Scheduling In-Situ Analytics in Next-generation Applications, OH Mondragon and PG Bridges and S Levy and KB Ferreira and P Widener, 2016 16TH IEEE/ACM INTERNATIONAL SYMPOSIUM ON CLUSTER, CLOUD AND GRID COMPUTING (CCGRID), 102-105 (2016). (DOI: 10.1109/CCGrid.2016.42) (abstract)
Effect of Temperature and Geometric Parameters on Elastic Properties of Tungsten nanowire: A Molecular Dynamics Study, S Saha and S Mojumder and M Mahboob and MZ Islam, PROCEEDINGS OF THE 11TH INTERNATIONAL CONFERENCE ON MECHANICAL ENGINEERING (ICME 2015), 1754, 030009 (2016). (DOI: 10.1063/1.4958353) (abstract)
A Molecular Dynamics Study of Thermal Transport in Nanoparticle Doped Argon Like Solid, MR Bin Shahadata and S Ahmed and AKMM Morshed, PROCEEDINGS OF THE 11TH INTERNATIONAL CONFERENCE ON MECHANICAL ENGINEERING (ICME 2015), 1754, 050021 (2016). (DOI: 10.1063/1.4958412) (abstract)
Multiscale Atomistic-to-Continuum Reduced Models for Micromechanical Systems, E Marenic and A Ibrahimbegovic, COMPUTATIONAL METHODS FOR SOLIDS AND FLUIDS: MULTISCALE ANALYSIS, PROBABILITY ASPECTS AND MODEL REDUCTION, 41, 215-243 (2016). (DOI: 10.1007/978-3-319-27996-1_9) (abstract)
TOWARDS AUTOMATED DESIGN OF MECHANICALLY FUNCTIONAL MOLECULES, CA Manion and R Arlitt and I Turner and MI Campbell and PA Greaney, INTERNATIONAL DESIGN ENGINEERING TECHNICAL CONFERENCES AND COMPUTERS AND INFORMATION IN ENGINEERING CONFERENCE, 2015, VOL 2A, COVER1C-U60 (2016). (abstract)
Determination of Thermal Properties Pure ThO2 using Classical Molecular Dynamics Simulations, PS Ghosh and K Kaur and K Ali and A Arya and GK Dey, DAE SOLID STATE PHYSICS SYMPOSIUM 2015, 1731, 140029 (2016). (DOI: 10.1063/1.4948195) (abstract)
HYDROGEN DIFFUSION AND SEGREGATION IN ALPHA IRON Sigma 3 (111) GRAIN BOUNDARIES, M Hamza and TM Hatem and D Raabe and JA El-Awady, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 9, V009T12A069 (2016). (abstract)
IRRADIATION INDUCED DAMAGE OF FE-10%CR UNDER UNIAXIAL PRESSURE, M Abu- Shams and I Shabib, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 9, V009T12A073 (2016). (abstract)
QUANTIFYING THE THERMAL ACCOMMODATION COEFFICIENT FOR IRON SURFACES USING MOLECULAR DYNAMICS SIMULATIONS, TA Sipkens and KJ Daun and JT Titantah and M Karttunen, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 8B, UNSP V08BT10A027 (2016). (abstract)
PREDICTION OF THERMAL CONDUCTIVITY OF TWO-DIMENSIONAL SUPERLATTICES OF GRAPHENE AND BORON NITRIDE BY EQUILIBRIUM MOLECULAR DYNAMICS, F Saiz and C da Silva and CH Amon, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 8B, V08BT10A026 (2016). (abstract)
PREDICTING PHONON THERMAL TRANSPORT IN TWO-DIMENSIONAL GRAPHENE-BORON NITRIDE SUPERLATTICES AT THE SHORT-PERIOD LIMIT, C da Silva and F Saiz and DA Romero and CH Amon, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 8A, V08AT10A002 (2016). (abstract)
HIGHLY SENSITIVE PRESSURE SENSOR USING TWO-DIMENSIONALLY ALIGNED CARBON NANOTUBE BUNDLES, T Nozaki and K Suzuki and H Miura, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 10, V010T13A030 (2016). (abstract)
The influence of redistribution ions in subphase at the properties Langmuir monolayer. Physical and theoretical experiments, AS Chumakov and AV Ermakov and IA Gorbachev and EL Kossovich and AA Kletsov and EG Glukhovskoy, SARATOV FALL MEETING 2015 THIRD INTERNATIONAL SYMPOSIUM ON OPTICS AND BIOPHOTONICS; AND SEVENTH FINNISH-RUSSIAN PHOTONICS AND LASER SYMPOSIUM (PALS), 9917, 99171K (2016). (DOI: 10.1117/12.2228787) (abstract)
Molecular Dynamics simulation of Ni thin film growth on Cu (001) substrate, YJ Li and YJ Mo and JN Huang and SJ Jiang, ADVANCES IN ENGINEERING MATERIALS AND APPLIED MECHANICS, 547-554 (2016). (abstract)
Structural Analysis of Graphene and h-BN: A Molecular Dynamics Approach, S Thomas and KM Ajith and MC Valsakumar, INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC 2015), 1728, 020608 (2016). (DOI: 10.1063/1.4946659) (abstract)
Molecular Dynamics Study of Mechanical Properties of Carbon Nanotube Reinforced Aluminum Composites, AK Srivastava and A Mokhalingam and A Singh and D Kumar, INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC 2015), 1728, 020297 (2016). (DOI: 10.1063/1.4946348) (abstract)
Simulation of hydrogen adsorption on carbon nanotubes with different chirality parameters, SV Gromov and IN Burmistrov and IA Ilinykh and DV Kuznetsov, 2ND INTERNATIONAL SYMPOSIUM ON FUNDAMENTAL ASPECTS OF RARE- EARTH ELEMENTS MINING AND SEPARATION AND MODERN MATERIALS ENGINEERING (REES-2015), 112, 012006 (2016). (DOI: 10.1088/1757-899X/112/1/012006) (abstract)
THERMAL MANAGEMENT IN SILICENE NANOSHEETS WITH DESIGNED CAVITIES BY MOLECULAR DYNAMIC SIMULATIONS, F Yuan and XG Liang, PROCEEDINGS OF THE ASME 5TH INTERNATIONAL CONFERENCE ON MICRO/NANOSCALE HEAT AND MASS TRANSFER, 2016, VOL 1, UNSP V001T03A004 (2016). (abstract)
EFFECT OF TEMPERATURE ON RHEOLOGY AND NANOPARTICLE MOVEMENTS OF WATER BASED NANOFLUIDS BY MOLECULAR DYNAMICS SIMULATION, WZ Cui and ZJ Shen and JG Yang and SH Wu, PROCEEDINGS OF THE ASME 5TH INTERNATIONAL CONFERENCE ON MICRO/NANOSCALE HEAT AND MASS TRANSFER, 2016, VOL 1, UNSP V001T02A005 (2016). (abstract)
MODE-RESOLVED THERMAL CONDUCTIVITY OF FREESTANDING AND SUPPORTED BISMUTH TELLURIDE QUINTUPLE LAYER, C Shao and H Bao, PROCEEDINGS OF THE ASME 5TH INTERNATIONAL CONFERENCE ON MICRO/NANOSCALE HEAT AND MASS TRANSFER, 2016, VOL 2, V002T11A012 (2016). (abstract)
Simulation Techniques for Porous Media Confined in Silo Geometry, A Qadir and KH Memon, 2016 4TH INTERNATIONAL CONFERENCE ON NANO AND MATERIALS SCIENCE (ICNMS 2016), 43, 01001 (2016). (DOI: 10.1051/matecconf/20164301001) (abstract)
Molecular dynamics study of water over Pt/TiO2 Surfaces, S Mushnoori and L Chong and M Dutt, MATERIALS TODAY-PROCEEDINGS, 3, 513-517 (2016). (DOI: 10.1016/j.matpr.2016.01.082) (abstract)
Oxide Driven Strength Degradation of (111) Silicon Surfaces, SJ Grutzik and AT Zehnder, MEMS AND NANOTECHNOLOGY, VOL 5, 1-7 (2016). (abstract)
Molecular dynamics study of the nucleation rate of nanopores in aluminum at a negative pressure, DS Voronin and VS Krasnikov and AE Mayer, XXXI INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER (ELBRUS 2016), 774, 012062 (2016). (DOI: 10.1088/1742-6596/774/1/012062) (abstract)
Melting of aluminum with ideal or defect lattice: Molecular dynamics simulations with accounting of electronic heat conductivity, VS Krasnikov and AE Mayer, XXXI INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER (ELBRUS 2016), 774, 012016 (2016). (DOI: 10.1088/1742-6596/774/1/012016) (abstract)
Performance of MD-Algorithms on Hybrid Systems-on-Chip Nvidia Tegra K1 & X1, V Nikolskii and V Vecher and V Stegailov, SUPERCOMPUTING, RUSCDAYS 2016, 687, 199-211 (2016). (DOI: 10.1007/978-3-319-55669-7_16) (abstract)
GPU-Accelerated Molecular Dynamics: Energy Consumption and Performance, V Vecher and V Nikolskii and V Stegailov, SUPERCOMPUTING, RUSCDAYS 2016, 687, 78-90 (2016). (DOI: 10.1007/978-3-319-55669-7_7) (abstract)
Measurement of constriction size distributions using three grain-scale methods, T Shire and C O'Sullivan and HF Taylor and WW Sim, SCOUR AND EROSION, 1067-1073 (2016). (abstract)
BEHAVIOR OF CLUSTERS ON SMOOTH AND NANO-STRUCTURED SURFACES, X Yan and F Chen and ZY Huang and HL Bo, PROCEEDINGS OF THE 24TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING, 2016, VOL 3, UNSP V003T09A003 (2016). (abstract)
Adsorption of Charged Protein Residues on an Inorganic Nanosheet: Computer Simulation of LDH Interaction with Ion Channel, AA Tsukanov and SG Psakhie, PHYSICS OF CANCER: INTERDISCIPLINARY PROBLEMS AND CLINICAL APPLICATIONS (PC'16), 1760, 020066 (2016). (DOI: 10.1063/1.4960285) (abstract)
Molecular Dynamics Study of Sliding Mechanisms of Carbon in the Amorphous-Like State, AI Dmitriev and AY Nikonov, MECHANICS, RESOURCE AND DIAGNOSTICS OF MATERIALS AND STRUCTURES (MRDMS-2016), 1785, 030007 (2016). (DOI: 10.1063/1.4967028) (abstract)
PREDICTING SOLIDIFICATION PROPERTIES OF MAGNESIUM BY MOLECULAR DYNAMICS SIMULATIONS, E Asadi and MA Zaeem, MAGNESIUM TECHNOLOGY 2016, 53-56 (2016). (abstract)
Numerical Study of the Features of Ti-Nb Alloy Crystallization during Selective Laser Sintering, AI Dmitriev and AY Nikonov, INTERNATIONAL SEMINAR ON INTERDISCIPLINARY PROBLEMS IN ADDITIVE TECHNOLOGIES, 140, 012008 (2016). (DOI: 10.1088/1757-899X/140/1/012008) (abstract)
Single-asperity contributions to multi-asperity wear simulated with molecular dynamics, SJ Eder and U Cihak-Bayr and D Bianchi, INTERNATIONAL CONFERENCE ON MATERIALS, PROCESSING AND PRODUCT ENGINEERING 2015 (MPPE2015), 119, 012009 (2016). (DOI: 10.1088/1757-899X/119/1/012009) (abstract)
Runtime verification of scientific codes using statistics, MN Dinh and D Abramson and C Jin, INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE 2016 (ICCS 2016), 80, 1473-1484 (2016). (DOI: 10.1016/j.procs.2016.05.468) (abstract)
Edge Cracks in Nickel and Aluminium Single Crystals: A Molecular Dynamics Study, S Chandra and MK Samal and VM Chavan and RJ Patel, DAE SOLID STATE PHYSICS SYMPOSIUM 2015, 1731, 100001 (2016). (DOI: 10.1063/1.4948007) (abstract)
Effect of Adhesion Transfer on the Surface Pattern Regularity in Nanostructuring Burnishing, VP Kuznetsov and SY Tarasov and AY Nikonov and AV Filippov and VV Voropaev and AI Dmitriev, ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2016, 1783, 020128 (2016). (DOI: 10.1063/1.4966421) (abstract)
Molecular Dynamics Simulation of Graphene Growth at Initial Stage on Ni(100) Facet for Low Flux C Energy by CVD, I Syuhada and A Rosikhin and A Fikri and FA Noor and T Winata, 6TH NANOSCIENCE AND NANOTECHNOLOGY SYMPOSIUM (NNS2015), 1710, 030060 (2016). (DOI: 10.1063/1.4941526) (abstract)
Deformation of Ni20W20Cu20Fe20Mo20 high entropy alloy for tensile followed by compressive and compressive followed by tensile loading: A molecular dynamics simulation based study, M Meraj and S Pal, 5TH NATIONAL CONFERENCE ON PROCESSING AND CHARACTERIZATION OF MATERIALS, 115, 012019 (2016). (DOI: 10.1088/1757-899X/115/1/012019) (abstract)
High Temperature Mechanical Behavior of Aluminum-Cu(50)Zr(50)Metallic Glass Interface, P Gupta and N Yedla, 5TH NATIONAL CONFERENCE ON PROCESSING AND CHARACTERIZATION OF MATERIALS, 115, 012024 (2016). (DOI: 10.1088/1757-899X/115/1/012024) (abstract)
First Principles Modeling of Grain Boundaries in CdTe, FG Sen and C Buurma and T Paulauskas and C Sun and M Kim and S Sivananthan and RF Klie and MKY Chan, 2016 IEEE 43RD PHOTOVOLTAIC SPECIALISTS CONFERENCE (PVSC), 3374-3377 (2016). (abstract)
Atomistic modeling of metal surfaces under high electric fields: direct coupling of electric fields to the atomistic simulations, M Veske and A Kyritsakis and F Djurabekova and R Aare and K Eimre and V Zadin, 2016 29TH INTERNATIONAL VACUUM NANOELECTRONICS CONFERENCE (IVNC) (2016). (abstract)
High-speed collision of copper nanoparticle with aluminum surface: Molecular dynamics simulation, VV Pogorelko and AE Mayer and VS Krasnikov, APPLIED SURFACE SCIENCE, 390, 289-302 (2016). (DOI: 10.1016/j.apsusc.2016.08.067) (abstract)
Atomic insight into tribochemical wear mechanism of silicon at the Si/SiO2 interface in aqueous environment: Molecular dynamics simulations using ReaxFF reactive force field, JL Wen and TB Ma and WW Zhang and G Psofogiannakis and ACT van Duin and L Chen and LM Qian and YZ Hu and XC Lu, APPLIED SURFACE SCIENCE, 390, 216-223 (2016). (DOI: 10.1016/j.apsusc.2016.08.082) (abstract)
Energy spectrum of a Langevin oscillator, Y Mishin and J Hickman, PHYSICAL REVIEW E, 94, 062151 (2016). (DOI: 10.1103/PhysRevE.94.062151) (abstract)
Effect of Sodium Oxide Modifier on Structural and Elastic Properties of Silicate Glass, H Jabraoui and Y Vaills and A Hasnaoui and M Badawi and S Ouaskit, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 13193-13205 (2016). (DOI: 10.1021/acs.jpcb.6b09664) (abstract)
Mechanical properties and current-carrying capacity of Al reinforced with graphene/BN nanoribbons: a computational study, DG Kvashnin and M Ghorbani-Asl and DV Shtansky and D Golberg and AV Krasheninnikov and PB Sorokin, NANOSCALE, 8, 20080-20089 (2016). (DOI: 10.1039/c6nr07206b) (abstract)
Predicting the thermal conductivity in a graphene nanoflake from its response to a thermal impulse, G Barbarino and G Fugallo and C Melis and F Mauri and L Colombo, PHYSICAL REVIEW B, 94, 245437 (2016). (DOI: 10.1103/PhysRevB.94.245437) (abstract)
Trends in Thermoresponsive Behavior of Lipophilic Polymers, P Bhattacharya and US Ramasamy and S Krueger and JW Robinson and BJ Tarasevich and A Martini and L Cosimbescu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 55, 12983-12990 (2016). (DOI: 10.1021/acs.iecr.6b03812) (abstract)
Confined Water in Layered Silicates: The Origin of Anomalous Thermal Expansion Behavior in Calcium-Silicate-Hydrates, NMA Krishnan and B Wang and G Falzone and Y Le Pape and N Neithalath and L Pilon and M Bauchy and G Sant, ACS APPLIED MATERIALS & INTERFACES, 8, 35621-35627 (2016). (DOI: 10.1021/acsami.6b11587) (abstract)
Molecular simulation of flow-enhanced nucleation in n-eicosane melts under steady shear and uniaxial extension, DA Nicholson and GC Rutledge, JOURNAL OF CHEMICAL PHYSICS, 145, 244903 (2016). (DOI: 10.1063/1.4972894) (abstract)
Molecular Level Study of Graphene Networks Functionalized with Phenylenediamine Monomers for Supercapacitor Electrodes, B Song and JI Choi and YT Zhu and ZS Geng and L Zhang and ZY Lin and CC Tuan and KS Moon and CP Wong, CHEMISTRY OF MATERIALS, 28, 9110-9121 (2016). (DOI: 10.1021/acs.chemmater.6b04214) (abstract)
Application of the dissipative particle dynamics method to the instability problem of a liquid thread, CJ Mo and LZ Qin and F Zhao and LJ Yang, PHYSICAL REVIEW E, 94, 063113 (2016). (DOI: 10.1103/PhysRevE.94.063113) (abstract)
Using Theory and Simulations To Calculate Effective Interactions in Polymer Nanocomposites with Polymer-Grafted Nanoparticles, TB Martin and A Jayaraman, MACROMOLECULES, 49, 9684-9692 (2016). (DOI: 10.1021/acs.macromol.6b01920) (abstract)
Predicting the Macroscopic Fracture Energy of Epoxy Resins from Atomistic Molecular Simulations, ZX Meng and MA Bessa and WJ Xia and WK Liu and S Keten, MACROMOLECULES, 49, 9474-9483 (2016). (DOI: 10.1021/acs.macromol.6b01508) (abstract)
Temperature-dependent structural properties of water molecules confined in TiO2 nanoslits: Insights from molecular dynamics simulations, YM Zhang and YD Zhu and ZR Li and Y Ruan and LC Li and LH Lu and XH Lu, FLUID PHASE EQUILIBRIA, 430, 169-177 (2016). (DOI: 10.1016/j.fluid.2016.10.002) (abstract)
Structural Properties of Phospholipid-based Bilayers with Long-Chain Alcohol Molecules in the Gel Phase, R Hartkamp and TC Moore and CR Iacovella and MA Thompson and PA Bulsara and DJ Moore and C McCabe, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 12863-12871 (2016). (DOI: 10.1021/acs.jpcb.6b10192) (abstract)
Mixed brush made of 4-arm stars and linear chains: MD simulations, CF Su and H Merlitz and CX Wu and JU Sommer, JOURNAL OF CHEMICAL PHYSICS, 145, 234905 (2016). (DOI: 10.1063/1.4971379) (abstract)
Structure in sheared supercooled liquids: Dynamical rearrangements of an effective system of icosahedra, R Pinney and TB Liverpool and CP Royall, JOURNAL OF CHEMICAL PHYSICS, 145, 234501 (2016). (DOI: 10.1063/1.4968555) (abstract)
Adaptive resolution simulation of oligonucleotides, PA Netz and R Potestio and K Kremer, JOURNAL OF CHEMICAL PHYSICS, 145, 234101 (2016). (DOI: 10.1063/1.4972014) (abstract)
Pre-ordering of interfacial water in the pathway of heterogeneous ice nucleation does not lead to a two-step crystallization mechanism, L Lupi and B Peters and V Molinero, JOURNAL OF CHEMICAL PHYSICS, 145, 211910 (2016). (DOI: 10.1063/1.4961652) (abstract)
On the time required to freeze water, JR Espinosa and C Navarro and E Sanz and C Valeriani and C Vega, JOURNAL OF CHEMICAL PHYSICS, 145, 211922 (2016). (DOI: 10.1063/1.4965427) (abstract)
Comparison of liquid-state anomalies in Stillinger-Weber models of water, silicon, and germanium, D Dhabal and C Chakravarty and V Molinero and HK Kashyap, JOURNAL OF CHEMICAL PHYSICS, 145, 214502 (2016). (DOI: 10.1063/1.4967939) (abstract)
pH-Switchable Stratification of Colloidal Coatings: Surfaces "On Demand", I Martin-Fabiani and A Fortini and JL de la Haye and ML Koh and SE Taylor and E Bourgeat-Lami and M Lansalot and F D'Agosto and RP Sear and JL Keddie, ACS APPLIED MATERIALS & INTERFACES, 8, 34755-34761 (2016). (DOI: 10.1021/acsami.6b12015) (abstract)
Molecular dynamics simulations of ternary PtxPdyAuz fuel cell nanocatalyst growth, P Brault and C Coutanceau and PC Jennings and T Vegge and J Berndt and A Caillard and S Baranton and S Lankiang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 41, 22589-22597 (2016). (DOI: 10.1016/j.ijhydene.2016.08.035) (abstract)
Detailed analysis of charge transport in amorphous organic thin layer by multiscale simulation without any adjustable parameters, H Uratani and S Kubo and K Shizu and F Suzuki and T Fukushima and H Kaji, SCIENTIFIC REPORTS, 6, 39128 (2016). (DOI: 10.1038/srep39128) (abstract)
System-size effects in ionic fluids under periodic boundary conditions, JP Thompson and IC Sanchez, JOURNAL OF CHEMICAL PHYSICS, 145, 214103 (2016). (DOI: 10.1063/1.4968040) (abstract)
Orientation dependence of heterogeneous nucleation at the Cu-Pb solid- liquid interface, JP Palafox-Hernandez and BB Laird, JOURNAL OF CHEMICAL PHYSICS, 145, 211914 (2016). (DOI: 10.1063/1.4962424) (abstract)
A cavitation transition in the energy landscape of simple cohesive liquids and glasses, YE Altabet and FH Stillinger and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 145, 211905 (2016). (DOI: 10.1063/1.4959846) (abstract)
Molecular Insights into the Complex Relationship between Capacitance and Pore Morphology in Nanoporous Carbon-based Supercapacitors, AJ Pak and GS Hwang, ACS APPLIED MATERIALS & INTERFACES, 8, 34659-34667 (2016). (DOI: 10.1021/acsami.6b11192) (abstract)
Ion pairing and phase behaviour of an asymmetric restricted primitive model of ionic liquids, HD Lu and B Li and S Nordholm and CE Woodward and J Forsman, JOURNAL OF CHEMICAL PHYSICS, 145, 234510 (2016). (DOI: 10.1063/1.4972214) (abstract)
Effect of sequence dispersity on morphology of tapered diblock copolymers from molecular dynamics simulations, WG Levine and Y Seo and JR Brown and LM Hall, JOURNAL OF CHEMICAL PHYSICS, 145, 234907 (2016). (DOI: 10.1063/1.4972141) (abstract)
Formation and dilatation of shear bands in a Cu-Zr metallic glass: A free volume perspective, CG Tang and HL Peng and Y Chen and M Ferry, JOURNAL OF APPLIED PHYSICS, 120, 235101 (2016). (DOI: 10.1063/1.4972189) (abstract)
Mechanisms and rate of dislocation nucleation in aluminum-copper alloys near Guinier-Preston zones, IA Bryukhanov and AV Larin, JOURNAL OF APPLIED PHYSICS, 120, 235106 (2016). (DOI: 10.1063/1.4972473) (abstract)
High order path integrals made easy, V Kapil and J Behler and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 145, 234103 (2016). (DOI: 10.1063/1.4971438) (abstract)
Simulation of the structure and mechanics of crystalline 4,4 '-diphenylmethane diisocyanate (MDI) with n-butanediol (BDO) as chain extender, N Lempesis and PJ T Veld and GC Rutledge, POLYMER, 107, 233-239 (2016). (DOI: 10.1016/j.polymer.2016.11.021) (abstract)
Molecular dynamics study of the thermal expansion coefficient of silicon, HN Pishkenari and E Mohagheghian and A Rasouli, PHYSICS LETTERS A, 380, 4039-4043 (2016). (DOI: 10.1016/j.physleta.2016.08.027) (abstract)
Graphene damage effects on radiation-resistance and configuration of copper-graphene nanocomposite under irradiation: A molecular dynamics study, H Huang and XB Tang and FD Chen and JA Liu and HA Li and D Chen, SCIENTIFIC REPORTS, 6, 39391 (2016). (DOI: 10.1038/srep39391) (abstract)
Field-enhanced ion transport in solids: Reexamination with molecular dynamics simulations, AR Genreith-Schriever and RA De Souza, PHYSICAL REVIEW B, 94, 224304 (2016). (DOI: 10.1103/PhysRevB.94.224304) (abstract)
A mechanism for Frenkel defect creation in amorphous SiO2 facilitated by electron injection, DZ Gao and AM El-Sayed and AL Shluger, NANOTECHNOLOGY, 27, 505207 (2016). (DOI: 10.1088/0957-4484/27/50/505207) (abstract)
Molecular dynamics study on microstructural evolution during crystallization of rapidly supercooled zirconium melts, YF Mo and ZA Tian and RS Liu and ZY Hou and LL Zhou and P Peng and HT Zhang and YC Liang, JOURNAL OF ALLOYS AND COMPOUNDS, 688, 654-665 (2016). (DOI: 10.1016/j.jallcom.2016.07.221) (abstract)
Size effects in Cu50Zr50 metallic glass films revealed by molecular dynamics simulations, GJ Yang and B Xu and LT Kong and JF Li and S Zhao, JOURNAL OF ALLOYS AND COMPOUNDS, 688, 88-95 (2016). (DOI: 10.1016/j.jallcom.2016.07.178) (abstract)
Scratching of nanocrystalline metals: A molecular dynamics study of Fe, Y Gao and HM Urbassek, APPLIED SURFACE SCIENCE, 389, 688-695 (2016). (DOI: 10.1016/j.apsusc.2016.07.139) (abstract)
Influence of SiO2 reduction on the local structural order and fluidity of molten coke ash in the high temperature zone of a blast furnace. A molecular dynamics simulation investigation, KJ Li and M Bouhadja and R Khanna and JL Zhang and ZJ Liu and YP Zhang and TJ Yang and V Sahajwalla and YD Yang and M Barati, FUEL, 186, 561-570 (2016). (DOI: 10.1016/j.fuel.2016.08.107) (abstract)
The phase equilibrium, transport and local liquid structure of the methanol/water/ethylene ternary system: A molecular simulation study, ZX Wang and JL Kern and BB Laird, FLUID PHASE EQUILIBRIA, 429, 275-280 (2016). (DOI: 10.1016/j.fluid.2016.09.001) (abstract)
Low temperature in-situ micro-compression testing of iron pillars, AB Hagen and C Thaulow, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 678, 355-364 (2016). (DOI: 10.1016/j.msea.2016.09.110) (abstract)
On the role of initial void geometry in plastic deformation of metallic thin films: A molecular dynamics study, YQ Su and SZ Xu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 678, 153-164 (2016). (DOI: 10.1016/j.msea.2016.09.091) (abstract)
Molecular Model for HNBR with Tunable Cross-Link Density, N Molinari and M Khawaja and AP Sutton and AA Mostofi, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 12700-12707 (2016). (DOI: 10.1021/acs.jpcb.6b07841) (abstract)
Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: II. Spectroscopic Map, CA Daly and EJ Berquist and T Brinzer and S Garrett- Roe and DS Lambrecht and SA Corcelli, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 12633-12642 (2016). (DOI: 10.1021/acs.jpcb.6b09509) (abstract)
Dissociation of Sarin on a Cement Analogue Surface: Effects of Humidity and Confined Geometry, CJ O'Brien and JA Greathouse and CM Tenney, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 28100-28109 (2016). (DOI: 10.1021/acs.jpcc.6b10046) (abstract)
Velocity autocorrelation function in supercooled liquids: Long-time tails and anomalous shear-wave propagation, HL Peng and HR Schober and T Voigtmann, PHYSICAL REVIEW E, 94, 060601 (2016). (DOI: 10.1103/PhysRevE.94.060601) (abstract)
Structural origins of the boson peak in metals: From high-entropy alloys to metallic glasses, T Brink and L Koch and K Albe, PHYSICAL REVIEW B, 94, 224203 (2016). (DOI: 10.1103/PhysRevB.94.224203) (abstract)
Cycling of a Lithium-Ion Battery with a Silicon Anode Drives Large Mechanical Actuation, JL Lang and B Ding and T Zhu and HX Su and H Luo and LH Qi and K Liu and K Wang and N Hussain and CS Zhao and XY Li and HJ Gao and H Wu, ADVANCED MATERIALS, 28, 10236-10243 (2016). (DOI: 10.1002/adma.201603061) (abstract)
Dynamic force matching: Construction of dynamic coarse-grained models with realistic short time dynamics and accurate long time dynamics, A Davtyan and GA Voth and HC Andersen, JOURNAL OF CHEMICAL PHYSICS, 145, 224107 (2016). (DOI: 10.1063/1.4971430) (abstract)
Phase behavior of decorated soft disks in two dimensions, M Borowko and W Rzysko and S Sokolowski and T Staszewski, JOURNAL OF CHEMICAL PHYSICS, 145, 224703 (2016). (DOI: 10.1063/1.4971184) (abstract)
Anisotropic control of thermal transport in graphene/Si heterostructures, AY Nobakht and S Shin, JOURNAL OF APPLIED PHYSICS, 120, 225111 (2016). (DOI: 10.1063/1.4971873) (abstract)
Role of energy distribution in contacts on thermal transport in Si: A molecular dynamics study, J Dunn and E Antillon and J Maassen and M Lundstrom and A Strachan, JOURNAL OF APPLIED PHYSICS, 120, 225112 (2016). (DOI: 10.1063/1.4971254) (abstract)
Carbonization with Misfusion: Fundamental Limits of Carbon-Fiber Strength Revisited, N Gupta and VI Artyukhov and ES Penev and BI Yakobson, ADVANCED MATERIALS, 28, 10317-10322 (2016). (DOI: 10.1002/adma.201603009) (abstract)
Atomistic modeling at experimental strain rates and timescales, X Yan and PH Cao and WW Tao and P Sharma and HS Park, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 493002 (2016). (DOI: 10.1088/0022-3727/49/49/493002) (abstract)
Ionic Conductivity in Polyelectrolyte Hydrogels, HH Li and A Erbas and J Zwanikken and MO de la Cruz, MACROMOLECULES, 49, 9239-9246 (2016). (DOI: 10.1021/acs.macromol.6b01276) (abstract)
Heterogeneous Chain Dynamics and Aggregate Lifetimes in Precise Acid- Containing Polyethylenes: Experiments and Simulations, LR Middleton and JD Tarver and J Cordaro and M Tyagi and CL Soles and AL Frischknecht and KI Winey, MACROMOLECULES, 49, 9176-9185 (2016). (DOI: 10.1021/acs.macromol.6b01918) (abstract)
Interactions between Polyelectrolyte Gel Surfaces, A Erbas and MO de la Cruz, MACROMOLECULES, 49, 9026-9034 (2016). (DOI: 10.1021/acs.macromol.6b01416) (abstract)
Entanglements and Crystallization of Concentrated Polymer Solutions: Molecular Dynamics Simulations, CF Luo and M Kroger and JU Sommer, MACROMOLECULES, 49, 9017-9025 (2016). (DOI: 10.1021/acs.macromol.6b02124) (abstract)
Structure and Mobility of Lactose in Lactose/Sodium Montmorillonite Nanocomposites, J Hellrup and M Holmboe and KP Nartowski and YZ Khimyak and D Mahlin, LANGMUIR, 32, 13214-13225 (2016). (DOI: 10.1021/acs.langmuir.6b01967) (abstract)
Bridging the gap to mesoscale radiation materials science with transient grating spectroscopy, CA Dennett and PH Cao and SE Ferry and A Vega-Flick and AA Maznev and KA Nelson and AG Every and MP Short, PHYSICAL REVIEW B, 94, 214106 (2016). (DOI: 10.1103/PhysRevB.94.214106) (abstract)
Size-dependent bending modulus of nanotubes induced by the imperfect boundary conditions, J Zhang, SCIENTIFIC REPORTS, 6, 38974 (2016). (DOI: 10.1038/srep38974) (abstract)
Coalescence of Cu contacted nanoparticles with different heating rates: A molecular dynamics study, QB Li and T Fu and TF Pen and XH Peng and C Liu and XY Shi, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 30, 1650212 (2016). (DOI: 10.1142/S021797921650212X) (abstract)
Salt concentration effects on mechanical properties of LiPF6/poly(propylene glycol) diacrylate solid electrolyte: Insights from reactive molecular dynamics simulations, O Verners and BJ Thijsse and ACT van Duin and A Simone, ELECTROCHIMICA ACTA, 221, 115-123 (2016). (DOI: 10.1016/j.electacta.2016.10.035) (abstract)
A nanoengine governor based on the end interfacial effect, J Shi and K Cai and QH Qin, NANOTECHNOLOGY, 27, 495704 (2016). (DOI: 10.1088/0957-4484/27/49/495704) (abstract)
Polymer translocation through nano-pores in vibrating thin membranes, T Menais and S Mossa and A Buhot, SCIENTIFIC REPORTS, 6, 38558 (2016). (DOI: 10.1038/srep38558) (abstract)
Channel morphology effect on water transport through graphene bilayers, B Liu and RB Wu and AWK Law and XQ Feng and LC Bai and K Zhou, Scientific Reports, 6, 38583 (2016). (DOI: 10.1038/srep38583) (abstract)
Probing the Thermodynamic Stability and Phonon Transport in Two- Dimensional Hexagonal Aluminum Nitride Monolayer, LL Zhao and S Xu and MC Wang and SC Lin, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 27675-27681 (2016). (DOI: 10.1021/acs.jpcc.6b09706) (abstract)
Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water, H Jiang and OA Moultos and IG Economou and AZ Panagiotopoulos, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 12358-12370 (2016). (DOI: 10.1021/acs.jpcb.6b08205) (abstract)
Computational Model and Characterization of Stacking Faults in ZIF-8 Polymorphs, R Han and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 27380-27388 (2016). (DOI: 10.1021/acs.jpcc.6b09317) (abstract)
IMPETUS - Interactive MultiPhysics Environment for Unified Simulations, VQ Ha and G Lykotrafitis, JOURNAL OF BIOMECHANICS, 49, 4034-4038 (2016). (DOI: 10.1016/j.jbiomech.2016.10.042) (abstract)
Role of Hydrogen Bonds in Thermal Transport across Hard/Soft Material Interfaces, T Zhang and AR Gans-Forrest and E Lee and XQ Zhang and C Qu and YS Pang and F Sun and TF Luo, ACS APPLIED MATERIALS & INTERFACES, 8, 33326-33334 (2016). (DOI: 10.1021/acsami.6b12073) (abstract)
Continuum mechanics at the atomic scale: Insights into non-adhesive contacts using molecular dynamics simulations, S Solhjoo and AI Vakis, JOURNAL OF APPLIED PHYSICS, 120, 215102 (2016). (DOI: 10.1063/1.4967795) (abstract)
Effect of a Single Nanoparticle on the Contact Line Motion, YQ Li and HA Wu and FC Wang, LANGMUIR, 32, 12676-12685 (2016). (DOI: 10.1021/acs.langmuir.6b03595) (abstract)
Sustaining Superheated Liquid within Hydrophilic Surface Texture, PR Jones and AR Elliott and NA Patankar, LANGMUIR, 32, 12947-12953 (2016). (DOI: 10.1021/acs.langmuir.6b02665) (abstract)
Influence of Third Particle on the Tribological Behaviors of Diamond- like Carbon Films, LC Bai and N Srikanth and GZ Kang and K Zhou, SCIENTIFIC REPORTS, 6, 38279 (2016). (DOI: 10.1038/srep38279) (abstract)
Examining the Validity of the Phonon Gas Model in Amorphous Materials, W Lv and A Henry, SCIENTIFIC REPORTS, 6, 37675 (2016). (DOI: 10.1038/srep37675) (abstract)
All-atom molecular dynamics simulations of multiphase segregated polyurea under quasistatic, adiabatic, uniaxial compression, S Heyden and M Ortiz and A Fortunelli, POLYMER, 106, 100-108 (2016). (DOI: 10.1016/j.polymer.2016.10.053) (abstract)
Influence of intrinsic strain on irradiation induced damage: the role of threshold displacement and surface binding energies, J Guenole and A Prakash and E Bitzek, MATERIALS & DESIGN, 111, 405-413 (2016). (DOI: 10.1016/j.matdes.2016.08.077) (abstract)
Mass-flow-rate-controlled fluid flow in nanochannels by particle insertion and deletion, PL Barclay and JR Lukes, PHYSICAL REVIEW E, 94, 063303 (2016). (DOI: 10.1103/PhysRevE.94.063303) (abstract)
Molecular Dynamics Simulations of Freezing Behavior of Pure Water and 14% Water-NaCl Mixture Using the Coarse-Grained Model, S Mahmood and M Foroutan, IRANIAN JOURNAL OF CHEMISTRY & CHEMICAL ENGINEERING- INTERNATIONAL ENGLISH EDITION, 35, 1-10 (2016). (abstract)
Glass formation and cluster evolution in the rapidly solidified monatomic metallic liquid Ta under high pressure, DJ Jiang and DD Wen and Z Tian and RS Liu, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 463, 174-181 (2016). (DOI: 10.1016/j.physa.2016.07.032) (abstract)
Molecular dynamics study of strain-induced diffusivity of nitrogen in pure iron nanocrystalline, R Mohammadzadeh and N Razmara and F Razmara, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 463, 123-130 (2016). (DOI: 10.1016/j.physa.2016.07.012) (abstract)
Applicability of 2NN-MEAM potentials in the prediction of temperature and oxygen-dependent elastic properties of titanium, J Pencer and E Torres and J Alexander and DD Radford, COMPUTATIONAL MATERIALS SCIENCE, 125, 110-116 (2016). (DOI: 10.1016/j.commatsci.2016.08.007) (abstract)
Molecular dynamics simulation of electrical resistivity in sintering process of nanoparticle silver inks, Y Zhang and LM Wu and XY Guo and YG Jung and J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 125, 105-109 (2016). (DOI: 10.1016/j.commatsci.2016.08.047) (abstract)
Atomistic characterization of solid-liquid interfaces in the Cu-Ni binary alloy system, C Qi and JF Li and B Xu and LT Kong and S Zhao, COMPUTATIONAL MATERIALS SCIENCE, 125, 72-81 (2016). (DOI: 10.1016/j.commatsci.2016.08.031) (abstract)
Ductile mechanisms of metals containing pre-existing nanovoids, K Zhao and IG Ringdalen and JY Wu and JY He and ZL Zhang, COMPUTATIONAL MATERIALS SCIENCE, 125, 36-50 (2016). (DOI: 10.1016/j.commatsci.2016.08.027) (abstract)
The fracture toughness of graphene during the tearing process, Y Wang and ZS Liu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 085002 (2016). (DOI: 10.1088/0965-0393/24/8/085002) (abstract)
Free-standing graphene slit membrane for enhanced desalination, EYM Ang and TY Ng and JJ Yeo and ZS Liu and KR Geethalakshmi, CARBON, 110, 350-355 (2016). (DOI: 10.1016/j.carbon.2016.09.043) (abstract)
Molecular dynamics on the self-assembly of mesogenic graphene precursors, OMM Rivas and AD Rey, CARBON, 110, 189-199 (2016). (DOI: 10.1016/j.carbon.2016.09.014) (abstract)
Mechano-chemical stabilization of three-dimensional carbon nanotube aggregates, R Koizumi and AHC Hart and G Brunetto and S Bhowmick and PS Owuor and JT Hamel and AX Gentles and S Ozden and J Lou and R Vajtai and SAS Asif and DS Galvao and CS Tiwary and PM Ajayan, CARBON, 110, 27-33 (2016). (DOI: 10.1016/j.carbon.2016.08.085) (abstract)
Assessment of structural, thermal, and mechanical properties of portlandite through molecular dynamics simulations, S Hajilar and B Shafei, JOURNAL OF SOLID STATE CHEMISTRY, 244, 164-174 (2016). (DOI: 10.1016/j.jssc.2016.09.026) (abstract)
Interactions between displacement cascades and Sigma 3 < 110 > tilt grain boundaries in Cu, B Li and XJ Long and ZW Shen and SN Luo, JOURNAL OF NUCLEAR MATERIALS, 481, 46-52 (2016). (DOI: 10.1016/j.jnucmat.2016.09.011) (abstract)
Effects of Fe concentration on the ion-irradiation induced defect evolution and hardening in Ni-Fe solid solution alloys, K Jin and W Guo and CY Lu and MW Ullah and YW Zhang and WJ Weber and LM Wang and JD Poplawsky and HB Bei, ACTA MATERIALIA, 121, 365-373 (2016). (DOI: 10.1016/j.actamat.2016.09.025) (abstract)
Size effects in fcc crystals during the high rate compression test, M Yaghoobi and GZ Voyiadjis, ACTA MATERIALIA, 121, 190-201 (2016). (DOI: 10.1016/j.actamat.2016.09.010) (abstract)
Hydrodynamic Interactions and Entanglements of Polymer Solutions in Many-Body Dissipative Particle Dynamics, X Yong, POLYMERS, 8, 426 (2016). (DOI: 10.3390/polym8120426) (abstract)
Molecular dynamics simulations of ballistic He penetration into W fuzz, TPC Klaver and K Nordlund and TW Morgan and E Westerhof and BJ Thijsse and MCM van de Sanden, NUCLEAR FUSION, 56, 126015 (2016). (DOI: 10.1088/0029-5515/56/12/126015) (abstract)
Dislocation impacts on iron/precipitate interfaces under shear loading, A Elzas and B Thijsse, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 085006 (2016). (DOI: 10.1088/0965-0393/24/8/085006) (abstract)
Influence of stacking fault energy on friction of nanotwinned metals, JJ Zhang and ZF Wang and T Sun and YD Yan, MATERIALS RESEARCH EXPRESS, 3, 125018 (2016). (DOI: 10.1088/2053-1591/3/12/125018) (abstract)
Insights into the effects of solvent properties in graphene based electric double-layer capacitors with organic electrolytes, S Zhang and Z Bo and HC Yang and JY Yang and LP Duan and JH Yan and KF Cen, JOURNAL OF POWER SOURCES, 334, 162-169 (2016). (DOI: 10.1016/j.jpowsour.2016.10.021) (abstract)
Effect of carbon segregation on performance of inhomogeneous SiCyO6/5 as anode materials for lithium-ion battery: A first-principles study, NB Liao and BR Zheng and HM Zhou and W Xue, JOURNAL OF POWER SOURCES, 334, 39-43 (2016). (DOI: 10.1016/j.jpowsour.2016.10.001) (abstract)
Atomistic simulations of the effect of embedded hydrogen and helium on the tensile properties of monocrystalline and nanocrystalline tungsten, Z Chen and LJ Kecskes and KG Zhu and QM Wei, JOURNAL OF NUCLEAR MATERIALS, 481, 190-200 (2016). (DOI: 10.1016/j.jnucmat.2016.09.024) (abstract)
Simulation of radiation driven fission gas diffusion in UO2, ThO2 and PuO2, MWD Cooper and CR Stanek and JA Turnbull and BP Uberuaga and DA Andersson, JOURNAL OF NUCLEAR MATERIALS, 481, 125-133 (2016). (DOI: 10.1016/j.jnucmat.2016.09.013) (abstract)
Probabilistic Analysis and Design of HCP Nanowires: An Efficient Surrogate Based Molecular Dynamics Simulation Approach, T Mukhopadhyay and A Mahata and S Dey and S Adhikari, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 32, 1345-1351 (2016). (DOI: 10.1016/j.jmst.2016.07.019) (abstract)
Lubrication Behavior of Water Molecules Confined in TiO2 Nanoslits: A Molecular Dynamics Study, YD Zhu and YM Zhang and YJ Shi and XH Lu and JH Li and LH Lu, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 61, 4023-4030 (2016). (DOI: 10.1021/acs.jced.6b00534) (abstract)
The effects of free edge interaction-induced knotting on the buckling of monolayer graphene, HY Zhang and JW Jiang and TC Chang and XM Guo and HS Park, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 100, 446-455 (2016). (DOI: 10.1016/j.ijsolstr.2016.09.017) (abstract)
Molecular dynamics study on thermal transport at carbon nanotube interface junctions: Effects of mechanical force and chemical functionalization, W Chen and JC Zhang and YA Yue, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 103, 1058-1064 (2016). (DOI: 10.1016/j.ijheatmasstransfer.2016.08.016) (abstract)
Molecular dynamics study of the diffusion properties of H in Fe with point defects, T Lu and GJ Niu and YP Xu and J Wang and ZQ An and HD Liu and HS Zhou and F Ding and GN Luo and XC Li, FUSION ENGINEERING AND DESIGN, 113, 340-345 (2016). (DOI: 10.1016/j.fusengdes.2016.06.044) (abstract)
Highly effective energy dissipation system based on one-dimensionally arrayed short single-walled carbon nanotubes, J Xu and BW Zheng, EXTREME MECHANICS LETTERS, 9, 336-341 (2016). (DOI: 10.1016/j.eml.2016.09.009) (abstract)
Mechanical properties of Graphene: Molecular dynamics simulations correlated to continuum based scaling laws, B Javvaji and PR Budarapu and VK Sutrakar and DR Mahapatra and M Paggi and G Zi and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 125, 319-327 (2016). (DOI: 10.1016/j.commatsci.2016.08.016) (abstract)
Shock wave sintering of Al/SiC metal matrix nano-composites: A molecular dynamics study, M Tavakol and M Mahnama and R Naghdabadi, COMPUTATIONAL MATERIALS SCIENCE, 125, 255-262 (2016). (DOI: 10.1016/j.commatsci.2016.08.032) (abstract)
Vibrational mean free paths and thermal conductivity of amorphous silicon from non-equilibrium molecular dynamics simulations, K Saaskilahti and J Oksanen and J Tulkki and AJH McGaughey and S Volz, AIP ADVANCES, 6, 121904 (2016). (DOI: 10.1063/1.4968617) (abstract)
Probing the Soft and Nanoductile Mechanical Nature of Single and Polycrystalline Organic Inorganic Hybrid Perovskites for Flexible Functional Devices, JG Yu and MC Wang and SC Lin, ACS NANO, 10, 11044-11057 (2016). (DOI: 10.1021/acsnano.6b05913) (abstract)
Density functional theory calculations of the stress of oxidised (110) silicon surfaces, C Melis and S Giordano and L Colombo and G Mana, METROLOGIA, 53, 1339-1345 (2016). (DOI: 10.1088/0026-1394/53/6/1339) (abstract)
Dislocation Effects on the Diffraction Line Profiles from Nanocrystalline Domains, A Leonardi and P Scardi, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 47A, 5722-5732 (2016). (DOI: 10.1007/s11661-015-2863-y) (abstract)
Development of effective empirical potentials for molecular dynamics simulations of the structures and properties of boroaluminosilicate glasses, L Deng and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 453, 177-194 (2016). (DOI: 10.1016/j.jnoncrysol.2016.09.021) (abstract)
Bond disorder, frustration and polymorphism in the spontaneous crystallization of a polymer melt, A Giuntoli and S Bernini and D Leporini, JOURNAL OF NON-CRYSTALLINE SOLIDS, 453, 88-93 (2016). (DOI: 10.1016/j.jnoncrysol.2016.09.029) (abstract)
Rupture of nanoscaled water sheets in the presence of an applied electric field, N Gopan, FLUID DYNAMICS RESEARCH, 48, 061426 (2016). (DOI: 10.1088/0169-5983/48/6/061426) (abstract)
Effect of rubber size on the behaviour of sand-rubber mixtures: A numerical investigation, JCL Perez and CY Kwok and K Senetakis, COMPUTERS AND GEOTECHNICS, 80, 199-214 (2016). (DOI: 10.1016/j.compgeo.2016.07.005) (abstract)
Nanovoid growth in BCC alpha-Fe: influences of initial void geometry, SZ Xu and YQ Su, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 085015 (2016). (DOI: 10.1088/0965-0393/24/8/085015) (abstract)
The notion of a plastic material spin in atomistic simulations, D Dickel and TG Tenev and P Gullett and MF Horstemeyer, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 085010 (2016). (DOI: 10.1088/0965-0393/24/8/085010) (abstract)
Responsive behavior of polyampholyte brushes in electric fields, QQ Cao and LJ Li and CC Zuo and FL Huang and DM Hu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 085012 (2016). (DOI: 10.1088/0965-0393/24/8/085012) (abstract)
Effects of stable and unstable stacking fault energy on dislocation nucleation in nano-crystalline metals, V Borovikov and MI Mendelev and AH King, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 085017 (2016). (DOI: 10.1088/0965-0393/24/8/085017) (abstract)
Co-micellization behavior of triblock copolymers in the presence of hydrophobic drug molecules: A simulation study, A Prhashanna and WK Tan and SA Khan and SB Chen, COLLOIDS AND SURFACES B-BIOINTERFACES, 148, 299-307 (2016). (DOI: 10.1016/j.colsurfb.2016.09.004) (abstract)
Moderate bending strain induced semiconductor to metal transition in Si nanowires, MG Rabbani and SR Patil and MP Anantram, SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 31, 125019 (2016). (DOI: 10.1088/0268-1242/31/12/125019) (abstract)
A molecular dynamics study of intercrystalline crack propagation in nano-nickel bicrystal films with (010) twist boundary, YQ Zhang and SY Jiang and XM Zhu and YN Zhao, ENGINEERING FRACTURE MECHANICS, 168, 147-159 (2016). (DOI: 10.1016/j.engfracmech.2016.10.008) (abstract)
Molecular dynamic study of the mechanism of formation of 2D carbon nanostructures in a solid Al-C nanocomposite grain, AE Galashev and LA Elshina and RV Muradymov, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 90, 2444-2448 (2016). (DOI: 10.1134/S0036024416120116) (abstract)
Understanding Atomic-Scale Features of Low Temperature-Relaxation Dynamics in Metallic Glasses, B Wang and BS Shang and XQ Gao and WH Wang and HY Bai and MX Pan and PF Guan, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 4945-4950 (2016). (DOI: 10.1021/acs.jpclett.6b02466) (abstract)
Micelles of Gradient vs Diblock Copolymers: Difference in the Internal Structure and Properties, VS Kravchenko and II Potemkin, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 12211-12217 (2016). (DOI: 10.1021/acs.jpcb.6b10120) (abstract)
Progress on Numerical Modeling of the Dispersion of Ceramic Nanoparticles During Ultrasonic Processing and Solidification of Al- Based Nanocomposites, DJ Zhang and L Nastac, JOM, 68, 3134-3142 (2016). (DOI: 10.1007/s11837-016-2059-y) (abstract)
Thermodynamic Properties of Supercritical CO2/CH4 Mixtures from the Virial Equation of State, S Yang and AJ Schultz and DA Kofke, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 61, 4296-4312 (2016). (DOI: 10.1021/acs.jced.6b00702) (abstract)
Molecular Simulation Study of the Adsorption and Diffusion of a Mixture of CO2/CH4 in Activated Carbon: Effect of Textural Properties and Surface Chemistry, SS Wang and LH Lu and D Wu and XH Lu and W Cao and TT Yang and YD Zhu, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 61, 4139-4147 (2016). (DOI: 10.1021/acs.jced.6b00554) (abstract)
Molecular Behavior of Water on Titanium Dioxide Nanotubes: A Molecular Dynamics Simulation Study, W Cao and LH Lu and LL Huang and YH Dong and XH Lu, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 61, 4131-4138 (2016). (DOI: 10.1021/acs.jced.6b00551) (abstract)
Co-scheduling algorithms for high-throughput workload execution, G Aupy and M Shantharam and A Benoit and Y Robert and P Raghavan, JOURNAL OF SCHEDULING, 19, 627-640 (2016). (DOI: 10.1007/s10951-015-0445-x) (abstract)
Buckling analysis of defective cross-linked functionalized single- and double-walled carbon nanotubes with polyethylene chains using molecular dynamics simulations, S Ajori and R Ansari and H Parsapour, JOURNAL OF MOLECULAR MODELING, 22, 298 (2016). (DOI: 10.1007/s00894-016-3157-z) (abstract)
Strain-rate-induced bcc-to-hcp phase transformation of Fe nanowires, HX Xie and T Yu and W Fang and FX Yin and DF Khan, CHINESE PHYSICS B, 25, 126201 (2016). (DOI: 10.1088/1674-1056/25/12/126201) (abstract)
Water mass flow rate in a finite SWCNT under electric charge: A molecular dynamic simulation, HR Abbasi and SMH Karimian, JOURNAL OF MOLECULAR LIQUIDS, 224, 165-170 (2016). (DOI: 10.1016/j.molliq.2016.09.083) (abstract)
Compressive Buckling of Rippled Graphene via Molecular Dynamics Simulations, Y Xiang and HS Shen, INTERNATIONAL JOURNAL OF STRUCTURAL STABILITY AND DYNAMICS, 16, 1550071 (2016). (DOI: 10.1142/S0219455415500716) (abstract)
Formation of pentagonal atomic chains in BCC Fe nanowires, G Sainath and BK Choudhary, MATERIALS RESEARCH EXPRESS, 3, 125022 (2016). (DOI: 10.1088/2053-1591/aa50c1) (abstract)
Damage production in atomic displacement cascades in beryllium, VA Borodin and PV Vladimirov, NUCLEAR MATERIALS AND ENERGY, 9, 216-220 (2016). (DOI: 10.1016/j.nme.2016.07.001) (abstract)
Colloidal Cluster Assembly into Ordered Superstructures via Engineered Directional Binding, MB Zanjani and IC Jenkins and JC Crocker and T Sinno, ACS NANO, 10, 11280-11289 (2016). (DOI: 10.1021/acsnano.6b06415) (abstract)
Virtual-Wall Model for Molecular Dynamics Simulation, LJ Qian and CX Tu and FB Bao and YH Zhang, MOLECULES, 21, 1678 (2016). (DOI: 10.3390/molecules21121678) (abstract)
Electroosmotic Flow in Mixed Polymer Brush-Grafted Nanochannels, QQ Cao and H You, POLYMERS, 8, 438 (2016). (DOI: 10.3390/polym8120438) (abstract)
C-60 Fullerene Decoration of Carbon Nanotubes, VA Demin and VD Blank and AR Karaeva and BA Kulnitskiy and VZ Mordkovich and YN Parkhomenko and IA Perezhogin and MY Popov and EA Skryleva and SA Urvanov and LA Chernozatonskii, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 123, 985-990 (2016). (DOI: 10.1134/S1063776116130021) (abstract)
Is Fine-Grained Simulation Able to Propose New Polyelectrolyte Membranes?, A Fleury and F Godey and P Laflamme and A Ghoufi and A Soldera, FUEL CELLS, 16, 675-681 (2016). (DOI: 10.1002/fuce.201600002) (abstract)
Additive roll printing activated cold welding of 2D crystals and 1D nanowires layers for flexible transparent conductor and planer energy storage, Q Nian and M Saei and YW Hu and BW Deng and SY Jin and GJ Cheng, EXTREME MECHANICS LETTERS, 9, 531-545 (2016). (DOI: 10.1016/j.eml.2016.02.014) (abstract)
Molecular dynamics simulations of plasticity and cracking in lithiated silicon electrodes, HR Wang and HB Chew, EXTREME MECHANICS LETTERS, 9, 503-513 (2016). (DOI: 10.1016/j.eml.2016.02.020) (abstract)
Thermally induced failure mechanism transition and its correlation with short-range order evolution in metallic glasses, M Jafary-Zadeh and R Tavakoli and DJ Srolovitz and YW Zhang, EXTREME MECHANICS LETTERS, 9, 215-225 (2016). (DOI: 10.1016/j.eml.2016.07.009) (abstract)
Which is the most efficient candidate for the recovery of confined methane: Water, carbon dioxide or nitrogen?, K Lin and QZ Yuan and YP Zhao and CM Cheng, EXTREME MECHANICS LETTERS, 9, 127-138 (2016). (DOI: 10.1016/j.eml.2016.05.014) (abstract)
Mechanical Instabilities in Perfect Crystals: From Dislocation Nucleation to Bucklinglike Modes, A Garg and CE Maloney, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 83, 121006 (2016). (DOI: 10.1115/1.4034564) (abstract)
Functionalization enhancement on interfacial shear strength between graphene and polyethylene, YK Jin and FL Duan and XJ Mu, APPLIED SURFACE SCIENCE, 387, 1100-1109 (2016). (DOI: 10.1016/j.apsusc.2016.07.047) (abstract)
Selective surface adsorption and pore trapping for ethanol-water mixtures near single-layer polyporous graphynes, F Liu and J Yang and ZJ Xu and XN Yang, APPLIED SURFACE SCIENCE, 387, 1080-1087 (2016). (DOI: 10.1016/j.apsusc.2016.06.195) (abstract)
Laser-induced phase separation of silicon carbide, I Choi and HY Jeong and H Shin and G Kang and M Byun and H Kim and AM Chitu and JS Im and RS Ruoff and SY Choi and KJ Lee, NATURE COMMUNICATIONS, 7, 13562 (2016). (DOI: 10.1038/ncomms13562) (abstract)
Dynamics of disk pairs in a nematic liquid crystal, A Antipova and C Denniston, PHYSICAL REVIEW E, 94, 052704 (2016). (DOI: 10.1103/PhysRevE.94.052704) (abstract)
Temperature fluctuations in canonical systems: Insights from molecular dynamics simulations, J Hickman and Y Mishin, PHYSICAL REVIEW B, 94, 184311 (2016). (DOI: 10.1103/PhysRevB.94.184311) (abstract)
Stress Wave Propagation in Two-dimensional Buckyball Lattice, J Xu and BW Zheng, SCIENTIFIC REPORTS, 6, 37692 (2016). (DOI: 10.1038/srep37692) (abstract)
Competing Indentation Deformation Mechanisms in Glass Using Different Strengthening Methods, J Luo and PJ Lezzi and KD Vargheese and A Tandia and JT Harris and TM Gross and JC Mauro, FRONTIERS IN MATERIALS, 3, 52 (2016). (DOI: 10.3389/fmats.2016.00052) (abstract)
Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni62Nb38 alloy, Y Zhang and R Ashcraft and MI Mendelev and CZ Wang and KF Kelton, JOURNAL OF CHEMICAL PHYSICS, 145, 204505 (2016). (DOI: 10.1063/1.4968212) (abstract)
Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes, ND Kondratyuk and GE Norman and VV Stegailov, JOURNAL OF CHEMICAL PHYSICS, 145, 204504 (2016). (DOI: 10.1063/1.4967873) (abstract)
Can dispersion corrections annihilate the dispersion-driven nano- aggregation of non-polar groups? An ab initio molecular dynamics study of ionic liquid systems, DS Firaha and M Thomas and O Holloczki and M Korth and B Kirchner, JOURNAL OF CHEMICAL PHYSICS, 145, 204502 (2016). (DOI: 10.1063/1.4967861) (abstract)
Discrete element modelling of sediment falling in water, D Wang and D Ho-Minh and DS Tan, EUROPEAN PHYSICAL JOURNAL E, 39, 112 (2016). (DOI: 10.1140/epje/i2016-16112-8) (abstract)
The evolving quality of frictional contact with graphene, SZ Li and QY Li and RW Carpick and P Gumbsch and XZ Liu and XD Ding and J Sun and J Li, NATURE, 539, 541-+ (2016). (DOI: 10.1038/nature20135) (abstract)
A Combined Energy-Force Fitting Procedure to Develop DFT-Based Force Fields, A Gabrieli and M Sant and P Demontis and GB Suffritti, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 26309-26319 (2016). (DOI: 10.1021/acs.jpcc.6b08163) (abstract)
Interfacial Resistance and Length-Dependent Transport Diffusivities in Carbon Nanotubes, L Liu and D Nicholson and SK Bhatia, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 26363-26373 (2016). (DOI: 10.1021/acs.jpcc.6b09136) (abstract)
Theoretical Study of the Adsorption Mechanism of Cystine on Au(110) in Aqueous Solution, S Monti and V Carravetta and H Agren, SMALL, 12, 6134-6143 (2016). (DOI: 10.1002/smll.201602275) (abstract)
Interfacial thermal conductance in multilayer graphene/phosphorene heterostructure, YY Zhang and QX Pei and YW Mai and SK Lai, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 465301 (2016). (DOI: 10.1088/0022-3727/49/46/465301) (abstract)
Electric potential calculation in molecular simulation of electric double layer capacitors, ZX Wang and DL Olmsted and M Asta and BB Laird, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 464006 (2016). (DOI: 10.1088/0953-8984/28/46/464006) (abstract)
Can Point Defects in Surfaces in Solution be Atomically Resolved by Atomic Force Microscopy?, B Reischl and P Raiteri and JD Gale and AL Rohl, PHYSICAL REVIEW LETTERS, 117, 226101 (2016). (DOI: 10.1103/PhysRevLett.117.226101) (abstract)
Antimicrobial Peptide Potency is Facilitated by Greater Conformational Flexibility when Binding to Gram-negative Bacterial Inner Membranes, SBTA Amos and LS Vermeer and PM Ferguson and J Kozlowska and M Davy and TT Bui and AF Drake and CD Lorenz and AJ Mason, SCIENTIFIC REPORTS, 6, 37639 (2016). (DOI: 10.1038/srep37639) (abstract)
Red cells' dynamic morphologies govern blood shear thinning under microcirculatory flow conditions, L Lanotte and J Mauer and S Mendez and DA Fedosov and JM Fromental and V Claveria and F Nicoud and G Gompper and M Abkarian, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, 13289-13294 (2016). (DOI: 10.1073/pnas.1608074113) (abstract)
A multiscale multisurface constitutive model for the thermo-plastic behavior of polyethylene, N Vu-Bac and PMA Areias and T Rabczuk, POLYMER, 105, 327-338 (2016). (DOI: 10.1016/j.polymer.2016.10.039) (abstract)
Energetics of vacancy segregation to 100 symmetric tilt grain boundaries in bcc tungsten, NJ Chen and LL Niu and Y Zhang and XL Shu and HB Zhou and S Jin and G Ran and GH Lu and F Gao, SCIENTIFIC REPORTS, 6, 36955 (2016). (DOI: 10.1038/srep36955) (abstract)
Nature of the Binding Interactions between Conjugated Polymer Chains and Fullerenes in Bulk Heterojunction Organic Solar Cells, MK Ravva and T Wang and JL Bredas, CHEMISTRY OF MATERIALS, 28, 8181-8189 (2016). (DOI: 10.1021/acs.chemmater.6b02930) (abstract)
The dynamics of copper intercalated molybdenum ditelluride, N Onofrio and D Guzman and A Strachan, JOURNAL OF CHEMICAL PHYSICS, 145, 194702 (2016). (DOI: 10.1063/1.4967808) (abstract)
Water self-diffusivity confined in graphene nanogap using molecular dynamics simulations, M Moulod and G Hwang, JOURNAL OF APPLIED PHYSICS, 120, 194302 (2016). (DOI: 10.1063/1.4967797) (abstract)
Obtaining the solid-liquid interfacial free energy via multi-scheme thermodynamic integration: Ag-ethylene glycol interfaces, X Qi and Y Zhou and KA Fichthorn, JOURNAL OF CHEMICAL PHYSICS, 145, 194108 (2016). (DOI: 10.1063/1.4967521) (abstract)
Molecular weight effects on interfacial properties of linear and ring polymer melts: A molecular dynamics study, C Meddah and A Milchev and SA Sabeur and AM Skvortsov, JOURNAL OF CHEMICAL PHYSICS, 145, 194902 (2016). (DOI: 10.1063/1.4967339) (abstract)
The Uhlenbeck-Ford model: Exact virial coefficients and application as a reference system in fluid-phase free-energy calculations, RP Leite and R Freitas and R Azevedo and M de Koning, JOURNAL OF CHEMICAL PHYSICS, 145, 194101 (2016). (DOI: 10.1063/1.4967775) (abstract)
Atomistic insights into shear-coupled grain boundary migration in bcc tungsten, LL Niu and XL Shu and Y Zhang and F Gao and S Jin and HB Zhou and GH Lu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 677, 20-28 (2016). (DOI: 10.1016/j.msea.2016.09.029) (abstract)
Ultrafast cooling by covalently bonded graphene-carbon nanotube hybrid immersed in water, J Chen and JH Walther and P Koumoutsakos, NANOTECHNOLOGY, 27, 465705 (2016). (DOI: 10.1088/0957-4484/27/46/465705) (abstract)
Molecular Dynamics Simulation Study of Solvent and State of Charge Effects on Solid-Phase Structure and Counterion Binding in a Nitroxide Radical Containing Polymer Energy Storage Material, TW Kemper and T Gennett and RE Larsen, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 25639-25646 (2016). (DOI: 10.1021/acs.jpcc.6b07118) (abstract)
Influence of Calcium on the Initial Stages of the Sol-Gel Synthesis of Bioactive Glasses, AS Cote and AN Cormack and A Tilocca, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 11773-11780 (2016). (DOI: 10.1021/acs.jpcb.6b09881) (abstract)
Insulator to semimetallic transition in conducting polymers, WA Munoz and SK Singh and JF Franco-Gonzalez and M Linares and X Crispin and IV Zozoulenko, PHYSICAL REVIEW B, 94, 205202 (2016). (DOI: 10.1103/PhysRevB.94.205202) (abstract)
Anisotropic Tuning of Graphite Thermal Conductivity by Lithium Intercalation, X Qian and XK Gu and MS Dresselhaus and RG Yane, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 4744-4750 (2016). (DOI: 10.1021/acs.jpclett.6b02295) (abstract)
Thermal Conductivity of Monolayer MoSe2 and MoS2, Y Hong and JC Zhang and XC Zeng, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 26067-26075 (2016). (DOI: 10.1021/acs.jpcc.6b07262) (abstract)
Molecular Dynamics Simulations of CO2/N2 Separation through Two Dimensional Graphene Oxide Membranes, W Li and X Zheng and ZH Dong and CY Li and WS Wang and YG Yan and J Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 26061-26066 (2016). (DOI: 10.1021/acs.jpcc.6b06940) (abstract)
Effective slip boundary conditions for sinusoidally corrugated surfaces, L Guo and SY Chen and MO Robbins, PHYSICAL REVIEW FLUIDS, 1, 074102 (2016). (DOI: 10.1103/PhysRevFluids.1.074102) (abstract)
The Origin of Coupled Chloride and Proton Transport in a Cl-/H+ Antiporter, S Lee and HB Mayes and JMJ Swanson and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 14923-14930 (2016). (DOI: 10.1021/jacs.6b06683) (abstract)
Materials characterisation by angle-resolved scanning transmission electron microscopy, K Muller-Caspary and O Oppermann and T Grieb and FF Krause and A Rosenauer and M Schowalter and T Mehrtens and A Beyer and K Volz and P Potapov, SCIENTIFIC REPORTS, 6, 37146 (2016). (DOI: 10.1038/srep37146) (abstract)
Molecular dynamics simulation of fluid sodium, F Hasheminasab and N Mehdipour, FLUID PHASE EQUILIBRIA, 427, 161-165 (2016). (DOI: 10.1016/j.fluid.2016.07.008) (abstract)
Temperature-dependent structure-property modeling of viscosity for ionic liquids, M Barycki and A Sosnowska and A Gajewicz and M Bobrowski and D Wilenska and P Skurski and A Gieldon and C Czaplewski and S Uhl and E Laux and T Journot and L Jeandupeux and H Keppner and T Puzyn, FLUID PHASE EQUILIBRIA, 427, 9-17 (2016). (DOI: 10.1016/j.fluid.2016.06.043) (abstract)
Molecular dynamics simulation of micro-mechanical deformations in polycrystalline copper with bimodal structures, F Zhang and Z Liu and JQ Zhou, MATERIALS LETTERS, 183, 261-264 (2016). (DOI: 10.1016/j.matlet.2016.07.122) (abstract)
Superdiffusive gas recovery from nanopores, HY Wu and YD He and R Qiao, PHYSICAL REVIEW FLUIDS, 1, 074101 (2016). (DOI: 10.1103/PhysRevFluids.1.074101) (abstract)
Structural origin of intrinsic ductility in binary aluminosilicate glasses, J Luo and KD Vargheese and A Tandia and JT Harris and JC Mauro, JOURNAL OF NON-CRYSTALLINE SOLIDS, 452, 297-306 (2016). (DOI: 10.1016/j.jnoncrysol.2016.09.010) (abstract)
Surface segregation in a binary mixture of ionic liquids: Comparison between high-resolution RBS measurements and molecular dynamics simulations, K Nakajima and S Nakanishi and Z Chval and M Lisal and K Kimura, JOURNAL OF CHEMICAL PHYSICS, 145, 184704 (2016). (DOI: 10.1063/1.4967260) (abstract)
Kinetic stability and energetics of simulated glasses created by constant pressure cooling, H Staley and E Flenner and G Szamel, JOURNAL OF CHEMICAL PHYSICS, 145, 184505 (2016). (DOI: 10.1063/1.4967337) (abstract)
Silicon-wall interfacial free energy via thermodynamics integration, W Shou and H Pan, JOURNAL OF CHEMICAL PHYSICS, 145, 184702 (2016). (DOI: 10.1063/1.4966975) (abstract)
Association of a multifunctional ionic block copolymer in a selective solvent, TN Etampawala and D Aryal and NC Osti and LL He and WT Heller and CL Willis and GS Grest and D Perahia, JOURNAL OF CHEMICAL PHYSICS, 145, 184903 (2016). (DOI: 10.1063/1.4967291) (abstract)
Theoretical study of the reaction kinetics and the detonation wave profile for 1,3,5-triamino-2,4,6-trinitrobenzene, Y Long and J Chen, JOURNAL OF APPLIED PHYSICS, 120, 185902 (2016). (DOI: 10.1063/1.4967395) (abstract)
Molecular dynamics simulation of polymerlike thin films irradiated by fast ions: A comparison between FENE and Lennard-Jones potentials, NW Lima and LI Gutierres and RI Gonzalez and S Muller and RS Thomaz and EM Bringa and RM Papaleo, PHYSICAL REVIEW B, 94, 195417 (2016). (DOI: 10.1103/PhysRevB.94.195417) (abstract)
Sequential Molecular Dynamics Simulations: A Strategy for Complex Chemical Reactions and a Case Study on the Graphitization of Cooked 1,3,5-Triamino-2,4,6-trinitrobenzene, CY Zhang and YS Wen and XG Xue and J Liu and Y Ma and XD He and XP Long, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 25237-25245 (2016). (DOI: 10.1021/acs.jpcc.6b08227) (abstract)
Aggregation-Dispersion Transition for Nanoparticles in Semiflexible Ring Polymer Nanocomposite Melts, ZY Deng and YW Jiang and LL He and LX Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 11574-11581 (2016). (DOI: 10.1021/acs.jpcb.6b07292) (abstract)
Defined Host-Guest Chemistry on Nanocarbon for Sustained Inhibition of Cancer, F Ostadhossein and SK Misra and P Mukherjee and A Ostadhossein and E Daza and S Tiwari and S Mittal and MC Gryka and R Bhargava and D Pan, SMALL, 12, 5845-5861 (2016). (DOI: 10.1002/smll.201601161) (abstract)
Size-dependent assembly of ligated gold nanocrystals in two dimensions, XP Liu and Y Ni and LH He, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 445201 (2016). (DOI: 10.1088/0953-8984/28/44/445201) (abstract)
Acid activation mechanism of the influenza A M2 proton channel, RB Liang and JMJ Swanson and JJ Madsen and M Hong and WF DeGrado and GA Voth, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, E6955-E6964 (2016). (DOI: 10.1073/pnas.1615471113) (abstract)
Effect of Layer Charge on CO2 and H2O Intercalations in Swelling Clays, Q Rao and YS Leng, LANGMUIR, 32, 11366-11374 (2016). (DOI: 10.1021/acs.langmuir.6b02326) (abstract)
Cosolvents as Liquid Surfactants for Boron Nitride Nanosheet (BNNS) Dispersions, T Habib and D Sundaravadivelu Devarajan and F Khabaz and D Parviz and TC Achee and R Khare and MJ Green, LANGMUIR, 32, 11591-11599 (2016). (DOI: 10.1021/acs.langmuir.6b02611) (abstract)
Response to Extreme Temperatures of Mesoporous Silica MCM-41: Porous Structure Transformation Simulation and Modification of Gas Adsorption Properties, SL Zhang and M Perez-Page and K Guan and E Yu and J Tringe and RHR Castro and R Faller and P Stroeve, LANGMUIR, 32, 11422-11431 (2016). (DOI: 10.1021/acs.langmuir.6b02814) (abstract)
Size-dependent commensurability and its possible role in determining the frictional behavior of adsorbed systems, P Restuccia and M Ferrario and PL Silvestrelli and G Mistura and MC Righi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 28997-29004 (2016). (DOI: 10.1039/c6cp05386f) (abstract)
Neural network molecular dynamics simulations of solid-liquid interfaces: water at low-index copper surfaces, SK Natarajan and J Behler, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 28704-28725 (2016). (DOI: 10.1039/c6cp05711j) (abstract)
Atomistic simulation on the plastic deformation and fracture of bio- inspired graphene/Ni nanocomposites, ZY Yang and DD Wang and ZX Lu and WJ Hu, APPLIED PHYSICS LETTERS, 109, 191909 (2016). (DOI: 10.1063/1.4967793) (abstract)
Structural evolution of nanoscale metallic glasses during high-pressure torsion: A molecular dynamics analysis, SD Feng and W Jiao and Q Jing and L Qi and SP Pan and G Li and MZ Ma and WH Wang and RP Liu, SCIENTIFIC REPORTS, 6, 36627 (2016). (DOI: 10.1038/srep36627) (abstract)
Precise determination of water exchanges on a mineral surface, AG Stack and JM Borreguero and TR Prisk and E Mamontov and HW Wang and L Vlcek and DJ Wesolowski, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 28819-28828 (2016). (DOI: 10.1039/c6cp05836a) (abstract)
Thermal conductivity of disordered two-dimensional binary alloys, Y Zhou and ZX Guo and HY Cao and SY Chen and HJ Xiang and XG Gong, NANOSCALE, 8, 17815-17819 (2016). (DOI: 10.1039/c6nr04651g) (abstract)
Parameterization of the ReaxFF Reactive Force Field for a Proline- Catalyzed Aldol Reaction, PO Hubin and D Jacquemin and L Leherte and DP Vercauteren, JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 2564-2572 (2016). (DOI: 10.1002/jcc.24481) (abstract)
Lubrication mechanisms of graphene for DLC films scratched by a diamond tip, LC Bai and N Srikanth and B Zhao and B Liu and ZS Liu and K Zhou, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 485302 (2016). (DOI: 10.1088/0022-3727/49/48/485302) (abstract)
Mechanical properties of borophene films: a reactive molecular dynamics investigation, MQ Le and B Mortazavi and T Rabczuk, NANOTECHNOLOGY, 27, 445709 (2016). (DOI: 10.1088/0957-4484/27/44/445709) (abstract)
Apparent rippling with honeycomb symmetry and tunable periodicity observed by scanning tunneling microscopy on suspended graphene, A Georgi and P Nemes-Incze and B Szafranek and D Neumaier and V Geringer and M Liebmann and M Morgenstern, PHYSICAL REVIEW B, 94, 184302 (2016). (DOI: 10.1103/PhysRevB.94.184302) (abstract)
Hydrogenated vacancies lock dislocations in aluminium, DG Xie and SZ Li and M Li and ZJ Wang and P Gumbsch and J Sun and E Ma and J Li and ZW Shan, NATURE COMMUNICATIONS, 7, 13341 (2016). (DOI: 10.1038/ncomms13341) (abstract)
Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab lnitio based Molecular Dynamics Simulations, JM Rimsza and J Yeon and ACT van Duin and JC Du, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 24803-24816 (2016). (DOI: 10.1021/acs.jpcc.6b07939) (abstract)
Implications of Interfacial Bond Strength on the Spectral Contributions to Thermal Boundary Conductance across Solid, Liquid, and Gas Interfaces: A Molecular Dynamics Study, A Giri and JL Braun and PE Hopkins, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 24847-24856 (2016). (DOI: 10.1021/acs.jpcc.6b08124) (abstract)
Molecular Simulation of n-Octacosane-Water Mixture in Titania Nanopores at Elevated Temperature and Pressure, KD Papavasileiou and ZA Makrodimitri and LD Peristeras and JQ Chen and GP van der Laan and I Rudra and A Kalantar and IG Economou, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 24743-24753 (2016). (DOI: 10.1021/acs.jpcc.6b07226) (abstract)
Charging Rate Dependence of Ion Migration and Stagnation in Ionic- Liquid-Filled Carbon Nanopores, AJ Pak and GS Hwang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 24560-24567 (2016). (DOI: 10.1021/acs.jpcc.6b06637) (abstract)
Effect of chain stiffness and temperature on the dynamics and microstructure of crystallizable bead-spring polymer melts, HT Nguyen and RS Hoy, PHYSICAL REVIEW E, 94, 052502 (2016). (DOI: 10.1103/PhysRevE.94.052502) (abstract)
Thermal transport in oxidized polycrystalline graphene, X Mu and ZG Song and YL Wang and ZP Xu and DB Go and TF Luo, CARBON, 108, 318-326 (2016). (DOI: 10.1016/j.carbon.2016.07.023) (abstract)
Mitigation of chemical wear by graphene platelets during diamond cutting of steel, B Chu and YF Shi and J Samuel, CARBON, 108, 61-71 (2016). (DOI: 10.1016/j.carbon.2016.06.036) (abstract)
On the role of Sm in solidification of Al-Sm metallic glasses, GB Bokas and L Zhao and JH Perepezko and I Szlufarska, SCRIPTA MATERIALIA, 124, 99-102 (2016). (DOI: 10.1016/j.scriptamat.2016.06.045) (abstract)
Orientation dependence of void growth at triple junction of grain boundaries in nanoscale tricrystal nickel film subjected to uniaxial tensile loading, YQ Zhang and SY Jiang and XM Zhu and D Sun, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 98, 220-232 (2016). (DOI: 10.1016/j.jpcs.2016.07.018) (abstract)
Numerical study on influences of bed resettling, breeding zone orientation, and purge gas on temperatures in solid breeders, JT Van Lew and A Ying and M Abdou, FUSION ENGINEERING AND DESIGN, 109, 539-544 (2016). (DOI: 10.1016/j.fusengdes.2016.02.059) (abstract)
The influence of crystal defects on the elastic properties of tungsten metals, HY Chang and Z Huang and SL Wen and JM Chen and X Liu and M Pan and Y Zhao, FUSION ENGINEERING AND DESIGN, 109, 321-325 (2016). (DOI: 10.1016/j.fusengdes.2016.03.003) (abstract)
Stability of vacancy-oxygen complexes in bulk nickel: Atomistic and ab initio calculations, H Zenia and K Lounis and EH Megchiche and C Mijoule, COMPUTATIONAL MATERIALS SCIENCE, 124, 428-437 (2016). (DOI: 10.1016/j.commatsci.2016.07.023) (abstract)
A molecular dynamics study of the shock-induced defect microstructure in single crystal Cu, P Wen and G Tao and CQ Pang and SQ Yuan and Q Wang, COMPUTATIONAL MATERIALS SCIENCE, 124, 304-310 (2016). (DOI: 10.1016/j.commatsci.2016.08.010) (abstract)
Harmonic effects in atomistic phase interactions between phonons and dislocations moving at relativistic velocities, N Burbery and R Das and WG Ferguson, COMPUTATIONAL MATERIALS SCIENCE, 124, 259-266 (2016). (DOI: 10.1016/j.commatsci.2016.08.001) (abstract)
The self-propelled movement of the water nanodroplet in different surface wettability gradients: A contact angle view, K Zhang and FH Wang and X Zhao, COMPUTATIONAL MATERIALS SCIENCE, 124, 190-194 (2016). (DOI: 10.1016/j.commatsci.2016.07.026) (abstract)
Influence of curvature on water desalination through the graphene membrane with Si-passivated nanopore, S Ebrahimi, COMPUTATIONAL MATERIALS SCIENCE, 124, 160-165 (2016). (DOI: 10.1016/j.commatsci.2016.07.036) (abstract)
The spallation of single crystal SiC: The effects of shock pulse duration, WH Li and XH Yao, COMPUTATIONAL MATERIALS SCIENCE, 124, 151-159 (2016). (DOI: 10.1016/j.commatsci.2016.07.028) (abstract)
Negative thermal expansion of poly(vinylidene fluoride) and polyethylene tie molecules: A molecular dynamics study, CR Wand and K Bolton, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 54, 2223-2232 (2016). (DOI: 10.1002/polb.24131) (abstract)
Heat Transfer Across Nanoparticle-Liquid Interfaces, AR Nair and SP Sathian, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 138, 112402 (2016). (DOI: 10.1115/1.4033954) (abstract)
Numerical study of the process of plastic deformation localization by an example of high-speed compression of a hollow single crystal cylinder, AI Dmitriev and AY Nikonov and MP Bondar', TECHNICAL PHYSICS, 61, 1619-1625 (2016). (DOI: 10.1134/S1063784216110050) (abstract)
Molecular structure of bottlebrush polymers in melts, J Paturej and SS Sheiko and S Panyukov and M Rubinstein, SCIENCE ADVANCES, 2, e1601478 (2016). (DOI: 10.1126/sciadv.1601478) (abstract)
Carbon Welding by Ultrafast Joule Heating, YG Yao and KK Fu and SZ Zhu and JQ Dai and YB Wang and G Pastel and YN Chen and T Li and CW Wang and T Li and LB Hu, NANO LETTERS, 16, 7282-7289 (2016). (DOI: 10.1021/acs.nanolett.6b03888) (abstract)
Rotation-Facilitated Rapid Transport of Nanorods in Mucosal Tissues, MR Yu and JL Wang and YW Yang and CL Zhu and Q Su and SY Guo and JS Sun and Y Gan and XH Shi and HJ Gao, NANO LETTERS, 16, 7176-7182 (2016). (DOI: 10.1021/acs.nanolett.6b03515) (abstract)
Dynamic Study of Deformation and Adhesion of an Amorphous Polyethylene/Graphene Interface: A Simulation Study, SJ Nikkhah and MR Moghbeli and SM Hashemianzadeh, MACROMOLECULAR THEORY AND SIMULATIONS, 25, 533-549 (2016). (DOI: 10.1002/mats.201600069) (abstract)
Balancing strength and toughness of calcium-silicate-hydrate via random nanovoids and particle inclusions: Atomistic modeling and statistical analysis, N Zhang and R Shahsavari, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 96, 204-222 (2016). (DOI: 10.1016/j.jmps.2016.07.021) (abstract)
Consequences of Ca multisite occupation for the conducting properties of BaTiO3, YA Zulueta and JA Dawson and Y Leyet and J Anglada-Rivera and F Guerrero and RS Silva and MT Nguyen, JOURNAL OF SOLID STATE CHEMISTRY, 243, 77-82 (2016). (DOI: 10.1016/j.jssc.2016.08.013) (abstract)
Interaction of primary cascades with different atomic grain boundaries in alpha-Zr: An atomic scale study, F Hatami and SAH Feghhi and A Arjhangmehr and A Esfandiarpour, JOURNAL OF NUCLEAR MATERIALS, 480, 362-373 (2016). (DOI: 10.1016/j.jnucmat.2016.05.036) (abstract)
Molecular dynamics simulations of the structure and mechanical properties of silica glass using ReaxFF, SC Chowdhury and BZ Haque and JW Gillespie, JOURNAL OF MATERIALS SCIENCE, 51, 10139-10159 (2016). (DOI: 10.1007/s10853-016-0242-8) (abstract)
Bounce regime of droplet collisions: A molecular dynamics study, YR Zhang and XZ Jiang and KH Luo, JOURNAL OF COMPUTATIONAL SCIENCE, 17, 457-462 (2016). (DOI: 10.1016/j.jocs.2016.03.011) (abstract)
Friction and pressure-dependence of force chain communities in granular materials, YM Huang and KE Daniels, GRANULAR MATTER, 18, 85 (2016). (DOI: 10.1007/s10035-016-0681-6) (abstract)
Molecular Dynamics Study of Combustion Reactions in a Supercritical Environment. Part 1: Carbon Dioxide and Water Force Field Parameters Refitting and Critical Isotherms of Binary Mixtures, AE Masunov and AA Atlanov and SS Vasu, ENERGY & FUELS, 30, 9622-9627 (2016). (DOI: 10.1021/acs.energyfuels.6b01927) (abstract)
A modified embedded atom method potential for interstitial oxygen in titanium, PC Zhang and DR Trinkle, COMPUTATIONAL MATERIALS SCIENCE, 124, 204-210 (2016). (DOI: 10.1016/j.commatsci.2016.07.039) (abstract)
Entropy Drives Calcium Carbonate Ion Association, M Kellermeier and P Raiteri and JK Berg and A Kempter and JD Gale and D Gebauer, CHEMPHYSCHEM, 17, 3535-3541 (2016). (DOI: 10.1002/cphc.201600653) (abstract)
Excess electron states in fluid methane: Density-functional versus Lanczos approaches, F Saiz and N Quirke and L Bernasconi and D Cubero, CHEMICAL PHYSICS LETTERS, 664, 143-148 (2016). (DOI: 10.1016/j.cplett.2016.10.033) (abstract)
Mechanical properties of wrinkled graphene generated by topological defects, HS Qin and Y Sun and JZ Liu and YL Liu, CARBON, 108, 204-214 (2016). (DOI: 10.1016/j.carbon.2016.07.014) (abstract)
Graphitization of amorphous carbons: A comparative study of interatomic potentials, C de Tomas and I Suarez-Martinez and NA Marks, CARBON, 109, 681-693 (2016). (DOI: 10.1016/j.carbon.2016.08.024) (abstract)
Studies of chain substitution caused sub-fibril level differences in stiffness and ultrastructure of wildtype and oim/oim collagen fibers using multifrequency-AFM and molecular modeling, T Li and SW Chang and N Rodriguez-Florez and MJ Buehler and S Shefelbine and M Dao and KY Zeng, BIOMATERIALS, 107, 15-22 (2016). (DOI: 10.1016/j.biomaterials.2016.08.038) (abstract)
Cooperative dissociations of misfit dislocations at bimetal interfaces, K Liu and RF Zhang and IJ Beyerlein and XY Chen and H Yang and TC Germann, APL MATERIALS, 4, 111101 (2016). (DOI: 10.1063/1.4967207) (abstract)
Competing mechanisms between dislocation and phase transformation in plastic deformation of single crystalline yttria-stabilized tetragonal zirconia nanopillars, N Zhang and MA Zaeem, ACTA MATERIALIA, 120, 337-347 (2016). (DOI: 10.1016/j.actamat.2016.08.075) (abstract)
Modeling self-sustaining waves of exothermic dissolution in nanometric Ni-Al multilayers, V Turlo and O Politano and F Baras, ACTA MATERIALIA, 120, 189-204 (2016). (DOI: 10.1016/j.actamat.2016.08.014) (abstract)
Capillarity-driven shrinkage of grains with tilt and mixed boundaries studied by molecular dynamics, LA Barrales-Mora and DA Molodov, ACTA MATERIALIA, 120, 179-188 (2016). (DOI: 10.1016/j.actamat.2016.08.060) (abstract)
Adhesion between ferrite iron-iron/cementite countersurfaces: A molecular dynamics study, AT AlMotasem and J Bergstrom and A Gaard and P Krakhmalev and LJ Holleboom, TRIBOLOGY INTERNATIONAL, 103, 113-120 (2016). (DOI: 10.1016/j.triboint.2016.06.027) (abstract)
Multiscale modeling of stress transfer in continuous microscale fiber reinforced composites with nano-engineered interphase, SI Kundalwal and S Kumar, MECHANICS OF MATERIALS, 102, 117-131 (2016). (DOI: 10.1016/j.mechmat.2016.09.002) (abstract)
X-ray diffraction study of the Y2Ti2O7 pyrochlore disordering sequence under irradiation, A Soulie and D Menut and JP Crocombette and A Chartier and N Sellami and G Sattonnay and I Monnet and JL Bechade, JOURNAL OF NUCLEAR MATERIALS, 480, 314-322 (2016). (DOI: 10.1016/j.jnucmat.2016.08.005) (abstract)
Molecular dynamics simulation of C/Si ratio effect on the irradiation swelling of beta-SiC, YY Li and W Xiao and HL Li, JOURNAL OF NUCLEAR MATERIALS, 480, 75-79 (2016). (DOI: 10.1016/j.jnucmat.2016.08.004) (abstract)
Molecular dynamics study of thermal conductivities of (U(0.7-x)Pu(0.3)AM(x))O-2, WW Li and JJ Ma and JG Du and G Jiang, JOURNAL OF NUCLEAR MATERIALS, 480, 47-51 (2016). (DOI: 10.1016/j.jnucmat.2016.07.007) (abstract)
The atomistic simulation of pressure-induced phase transition in uranium mononitride, VI Tseplyaev and SV Starikov, JOURNAL OF NUCLEAR MATERIALS, 480, 7-14 (2016). (DOI: 10.1016/j.jnucmat.2016.07.048) (abstract)
Sediment micromechanics in sheet flows induced by asymmetric waves: A CFD-DEM study, R Sun and H Xiao, COMPUTERS & GEOSCIENCES, 96, 35-46 (2016). (DOI: 10.1016/j.cageo.2016.07.007) (abstract)
Thermal conductivity of aligned CNT/polymer composites using mesoscopic simulation, B Zhou and W Luo and JQ Yang and XB Duan and YW Wen and HM Zhou and R Chen and B Shan, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 90, 410-416 (2016). (DOI: 10.1016/j.compositesa.2016.07.023) (abstract)
Unraveling the different charge storage mechanism in T and H phases of MoS2, B Zhang and X Ji and K Xu and C Chen and X Xiong and JL Xiong and YF Yao and L Miao and JJ Jiang, ELECTROCHIMICA ACTA, 217, 1-8 (2016). (DOI: 10.1016/j.electacta.2016.09.059) (abstract)
The microscopic deformation mechanism of 3D graphene foam materials under uniaxial compression, C Wang and C Zhang and SH Chen, CARBON, 109, 666-672 (2016). (DOI: 10.1016/j.carbon.2016.08.084) (abstract)
Plasticity-induced restructuring of a nanocrystalline grain boundary network, JF Panzarino and ZL Pan and TJ Rupert, ACTA MATERIALIA, 120, 1-13 (2016). (DOI: 10.1016/j.actamat.2016.08.040) (abstract)
Numerical simulation of powder flow in a pharmaceutical tablet press lab-scale gravity feeder, SR Gopireddy and C Hildebrandt and NA Urbanetz, POWDER TECHNOLOGY, 302, 309-327 (2016). (DOI: 10.1016/j.powtec.2016.08.065) (abstract)
Improving Batch Scheduling on Blue Gene/Q by Relaxing Network Allocation Constraints, Z Zhou and X Yang and ZL Lan and P Rich and W Tang and V Morozov and N Desai, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 27, 3269-3282 (2016). (DOI: 10.1109/TPDS.2016.2528247) (abstract)
Local solvent properties of imidazolium-based ionic liquids, AA Veldhorst and LFO Faria and MCC Ribeiro, JOURNAL OF MOLECULAR LIQUIDS, 223, 283-288 (2016). (DOI: 10.1016/j.molliq.2016.08.044) (abstract)
Mechanical properties of nanocomposites with functionalized graphene, MW Lee and TY Wang and JL Tsai, JOURNAL OF COMPOSITE MATERIALS, 50, 3779-3789 (2016). (DOI: 10.1177/0021998315625788) (abstract)
Molecular Dynamics Simulations of Monodisperse/Bidisperse Polymer Melt Crystallization, V Triandafilidi and J Rottler and SG Hatzikiriakos, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 54, 2318-2326 (2016). (DOI: 10.1002/polb.24142) (abstract)
The Effect of van der Waals Forces on the Exfoliation of Graphene Sheets from Graphite by Frictional Motion, MK Sung and S Lee, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 16, 11529-11534 (2016). (DOI: 10.1166/jnn.2016.13545) (abstract)
Molecular Level Characterization of the Structure and Interactions in Peptide-Functionalized Metal-Organic Frameworks, TK Todorova and X Rozanska and C Gervais and A Legrand and LN Ho and P Berruyer and A Lesage and L Emsley and D Farrusseng and J Canivet and C Mellot- Draznieks, CHEMISTRY-A EUROPEAN JOURNAL, 22, 16531-16538 (2016). (DOI: 10.1002/chem.201603255) (abstract)
Leveraging Gibbs Ensemble Molecular Dynamics and Hybrid Monte Carlo/Molecular Dynamics for Efficient Study of Phase Equilibria, TE Gartner and TH Epps and A Jayaraman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5501-5510 (2016). (DOI: 10.1021/acs.jctc.6b00575) (abstract)
Self-Assembly of Bare/Polymer-Grafted Nanoparticle Blends in Homopolymer, KK Sriramoju and V Padmanabhan, MACROMOLECULAR THEORY AND SIMULATIONS, 25, 582-590 (2016). (DOI: 10.1002/mats.201600063) (abstract)
A Molecular-Dynamics Study of Size and Chirality Effects on Glass- Transition Temperature and Ordering in Carbon Nanotube-Polymer Composites, M Malagu and A Lyulin and E Benvenuti and A Simone, MACROMOLECULAR THEORY AND SIMULATIONS, 25, 571-581 (2016). (DOI: 10.1002/mats.201600041) (abstract)
Charge Spreading in Deep Eutectic Solvents, S Zahn and B Kirchner and D Mollenhauer, CHEMPHYSCHEM, 17, 3354-3358 (2016). (DOI: 10.1002/cphc.201600348) (abstract)
Molecular dynamics simulation of structural change at metal/semiconductor interface induced by nanoindenter, BB Zhao and Y Wang and C Liu and XC Wang, CHINESE PHYSICS B, 25, 114601 (2016). (DOI: 10.1088/1674-1056/25/11/114601) (abstract)
Computational design of graphene sheets for withstanding the impact of ultrafast projectiles, S Sadeghzadeh, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 70, 196-211 (2016). (DOI: 10.1016/j.jmgm.2016.10.001) (abstract)
As Simple As Possible, but Not Simpler: Exploring the Fidelity of Coarse-Grained Protein Models for Simulated Force Spectroscopy, M Habibi and J Rottler and SS Plotkin, PLOS COMPUTATIONAL BIOLOGY, 12, e1005211 (2016). (DOI: 10.1371/journal.pcbi.1005211) (abstract)
Microscopic mechanism on coalescence of the nano-droplets in present non-uniform electric field by molecular dynamics simulations, QC Chen and J Ma and BB Wang and YJ Zhang, AIP ADVANCES, 6, 115019 (2016). (DOI: 10.1063/1.4968174) (abstract)
The origin of the distinction between microscopic formulas for stress and Cauchy stress, YP Chen, EPL, 116, 34003 (2016). (DOI: 10.1209/0295-5075/116/34003) (abstract)
Molecular Dynamics Study of Cubic Boron Nitride Nanoparticles: Decomposition with Phase Segregation during Melting, HF Lee and K Esfarjani and ZZ Dong and G Xiong and AA Pelegri and SD Tse, ACS NANO, 10, 10563-10572 (2016). (DOI: 10.1021/acsnano.6b06583) (abstract)
Strengthening mechanisms and dislocation processes in < 111 > textured nanotwinned copper, X Zhao and C Lu and AK Tieu and LQ Pei and L Zhang and KY Cheng and MH Huang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 676, 474-486 (2016). (DOI: 10.1016/j.msea.2016.08.127) (abstract)
Interactions between prismatic dislocation loop and coherent twin boundary under nanoindentation investigated by molecular dynamics, QT Liu and L Deng and XY Wang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 676, 182-190 (2016). (DOI: 10.1016/j.msea.2016.08.075) (abstract)
Thermophysical properties and oxygen transport in (Th-x, Pu1-x)O-2, COT Galvin and MWD Cooper and MJD Rushton and RW Grimes, SCIENTIFIC REPORTS, 6, 36024 (2016). (DOI: 10.1038/srep36024) (abstract)
Early stages of irradiation induced dislocations in urania, A Chartier and C Onofri and L Van Brutzel and C Sabathier and O Dorosh and J Jagielski, APPLIED PHYSICS LETTERS, 109, 181902 (2016). (DOI: 10.1063/1.4967191) (abstract)
Diblock-copolymer thin films under shear, LS Shagolsem and T Kreer and A Galuschko and JU Sommer, JOURNAL OF CHEMICAL PHYSICS, 145, 164908 (2016). (DOI: 10.1063/1.4966151) (abstract)
Non-equilibrium phase behavior and friction of confined molecular films under shear: A non-equilibrium molecular dynamics study, S Mackowiak and DM Heyes and D Dini and AC Branka, JOURNAL OF CHEMICAL PHYSICS, 145, 164704 (2016). (DOI: 10.1063/1.4965829) (abstract)
Water desalination by electrical resonance inside carbon nanotubes, JW Feng and HM Ding and YQ Ma, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 28290-28296 (2016). (DOI: 10.1039/c6cp04201e) (abstract)
Revisiting the droplet simulation approach to derive force-field parameters for water on molybdenum disulfide from wetting angle measurements, F Leroy, JOURNAL OF CHEMICAL PHYSICS, 145, 164705 (2016). (DOI: 10.1063/1.4966215) (abstract)
Counterion-induced swelling of ionic microgels, AR Denton and QY Tang, JOURNAL OF CHEMICAL PHYSICS, 145, 164901 (2016). (DOI: 10.1063/1.4964864) (abstract)
Charge-transfer interatomic potential for investigation of the thermal- oxidation growth process of silicon, S Takamoto and T Kumagai and T Yamasaki and T Ohno and C Kaneta and A Hatano and S Izumi, JOURNAL OF APPLIED PHYSICS, 120, 165109 (2016). (DOI: 10.1063/1.4965863) (abstract)
Influence of free surface nanorelief on the rear spallation threshold: Molecular-dynamics investigation, AE Mayer and AA Ebel, JOURNAL OF APPLIED PHYSICS, 120, 165903 (2016). (DOI: 10.1063/1.4966555) (abstract)
Disentangling the Photophysics of DNA-Stabilized Silver Nanocluster Emitters, M Berdakin and M Taccone and KJ Julian and G Pino and CG Sanchez, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 24409-24416 (2016). (DOI: 10.1021/acs.jpcc.6b05363) (abstract)
Hi-C-constrained physical models of human chromosomes recover functionally-related properties of genome organization, M Di Stefano and J Paulsen and TG Lien and E Hovig and C Micheletti, SCIENTIFIC REPORTS, 6, 35985 (2016). (DOI: 10.1038/srep35985) (abstract)
Compositional and Structural AtomisticStudy of Amorphous Si-B-N Networks of Interest for High-Performance Coatings, J Al-Ghalith and A Dasmahapatra and P Kroll and E Meletis and T Dumitrica, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 24346-24353 (2016). (DOI: 10.1021/acs.jpcc.6b07507) (abstract)
Hydrogen Recombination Rates on Silica from Atomic-Scale Calculations, KK Mackay and JB Freund and HT Johnson, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 24137-24147 (2016). (DOI: 10.1021/acs.jpcc.6b07365) (abstract)
Theoretical approaches to starlike polymer brushes in Theta-solvent, H Merlitz and CW Li and CX Wu and JU Sommer, POLYMER, 103, 57-63 (2016). (DOI: 10.1016/j.polymer.2016.09.015) (abstract)
3D Porous Graphene by Low-Temperature Plasma Welding for Bone Implants, D Chakravarty and CS Tiwary and CF Woellner and S Radhakrishnan and S Vinod and S Ozden and PAD Autreto and S Bhowmick and S Asif and SA Mani and DS Galvao and PM Ajayan, ADVANCED MATERIALS, 28, 8959-8967 (2016). (DOI: 10.1002/adma.201603146) (abstract)
Self-assembly of rod-coil-rod triblock copolymers: A route toward hierarchical liquid crystalline structures, YL Li and T Jiang and LQ Wang and SL Lin and JP Lin, POLYMER, 103, 64-72 (2016). (DOI: 10.1016/j.polymer.2016.09.028) (abstract)
Defining a Physical Basis for Diversity in Protein Self-Assemblies Using a Minimal Model, S Ranganathan and SK Maji and R Padinhateeri, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 13911-13922 (2016). (DOI: 10.1021/jacs.6b06433) (abstract)
Decoupled length scales for diffusivity and viscosity in glass-forming liquids, HL Peng and T Voigtmann, PHYSICAL REVIEW E, 94, 042612 (2016). (DOI: 10.1103/PhysRevE.94.042612) (abstract)
Simulation of Rutherford backscattering spectrometry from arbitrary atom structures, S Zhang and K Nordlund and F Djurabekova and Y Zhang and G Velisa and TS Wang, PHYSICAL REVIEW E, 94, 043319 (2016). (DOI: 10.1103/PhysRevE.94.043319) (abstract)
Dynamics of Bottlebrush Networks, Z Cao and WFM Daniel and M Vatankhah-Varnosfaderani and SS Sheiko and AV Dobrynin, MACROMOLECULES, 49, 8009-8017 (2016). (DOI: 10.1021/acs.macromol.6b01358) (abstract)
Molecular dynamics study of the growth of crystalline ZrO2, J Houska, SURFACE & COATINGS TECHNOLOGY, 304, 23-30 (2016). (DOI: 10.1016/j.surfcoat.2016.07.004) (abstract)
Critical scaling of icosahedral medium-range order in CuZr metallic glass-forming liquids, ZW Wu and FX Li and CW Huo and MZ Li and WH Wang and KX Liu, SCIENTIFIC REPORTS, 6, 35967 (2016). (DOI: 10.1038/srep35967) (abstract)
Molecular Dynamics Simulation of Thermal Transport in UO2 Containing Uranium, Oxygen, and Fission-product Defects, XY Liu and MWD Cooper and KJ McClellan and JC Lashley and DD Byler and BDC Bell and RW Grimes and CR Stanek and DA Andersson, PHYSICAL REVIEW APPLIED, 6, 044015 (2016). (DOI: 10.1103/PhysRevApplied.6.044015) (abstract)
Relation of vibrational excitations and thermal conductivity to elastic heterogeneities in disordered solids, H Mizuno and S Mossa and JL Barrat, PHYSICAL REVIEW B, 94, 144303 (2016). (DOI: 10.1103/PhysRevB.94.144303) (abstract)
Stress-strain behavior of block-copolymers and their nanocomposites filled with uniform or Janus nanoparticles under shear: a molecular dynamics simulation, L Wang and HJ Liu and FZ Li and JX Shen and ZJ Zheng and YY Gao and J Liu and YP Wu and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 27232-27244 (2016). (DOI: 10.1039/c6cp05853a) (abstract)
Direct calculation of the critical Casimir force in a binary fluid, F Puosi and DL Cardozo and S Ciliberto and PCW Holdsworth, PHYSICAL REVIEW E, 94, 040102 (2016). (DOI: 10.1103/PhysRevE.94.040102) (abstract)
Molecular model for chirality phenomena, F Latinwo and FH Stillinger and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 145, 154503 (2016). (DOI: 10.1063/1.4964678) (abstract)
Molecular dynamics simulation of transport characteristics of water molecules through high aspect ratio hourglass-shaped pore, M Shahbabaei and D Kim, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 507, 190-199 (2016). (DOI: 10.1016/j.colsurfa.2016.07.009) (abstract)
Age and structure of a model vapour-deposited glass, DR Reid and I Lyubimov and MD Ediger and JJ de Pablo, NATURE COMMUNICATIONS, 7, 13062 (2016). (DOI: 10.1038/ncomms13062) (abstract)
Hydrogen Storage in Palladium Hollow Nanoparticles, FJ Valencia and RI Gonzalez and D Tramontina and J Rogan and JA Valdivia and M Kiwi and EM Bringa, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 23836-23841 (2016). (DOI: 10.1021/acs.jpcc.6b07895) (abstract)
Thermal Conductivity of Graphene Wrinkles: A Molecular Dynamics Simulation, L Cui and XZ Du and GS Wei and YH Feng, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 23807-23812 (2016). (DOI: 10.1021/acs.jpcc.6b07162) (abstract)
Intercalation of Glucose in NiMn-Layered Double Hydroxide Nanosheets: an Effective Path Way towards Battery-type Electrodes with Enhanced Performance, L Lv and K Xu and CD Wang and HZ Wan and YJ Ruan and J Liu and RJ Zou and L Miao and K Ostrikov and YC Lan and JJ Jiang, ELECTROCHIMICA ACTA, 216, 35-43 (2016). (DOI: 10.1016/j.electacta.2016.08.149) (abstract)
Anharmonic renormalization of the dispersion of flexural modes in graphene using atomistic calculations, HJ Wang and MS Daw, PHYSICAL REVIEW B, 94, 155434 (2016). (DOI: 10.1103/PhysRevB.94.155434) (abstract)
Existence of Multiple Phases of Water at Nanotube Interfaces, AB Farimani and NR Aluru, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 23763-23771 (2016). (DOI: 10.1021/acs.jpcc.6b06156) (abstract)
Characterizing the Fundamental Adhesion of Polyimide Monomers on Crystalline and Glassy Silica Surfaces: A Molecular Dynamics Study, S Goyal and HH Park and SH Lee and E Savoy and ME McKenzie and AR Rammohan and JC Mauro and H Kim and K Min and E Cho, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 23631-23639 (2016). (DOI: 10.1021/acs.jpcc.6b08081) (abstract)
Yielding of glass under shear: A directed percolation transition precedes shear-band formation, GP Shrivastav and P Chaudhuri and J Horbach, PHYSICAL REVIEW E, 94, 042605 (2016). (DOI: 10.1103/PhysRevE.94.042605) (abstract)
Single-Bond Association Kinetics Determined by Tethered Particle Motion: Concept and Simulations, KE Merkus and MWJ Prins and C Storm, BIOPHYSICAL JOURNAL, 111, 1612-1620 (2016). (DOI: 10.1016/j.bpj.2016.08.045) (abstract)
Wettability of Ag nanocluster on Cu-Ni alloys: A computational approach, DH Chung and H Guk and SH Choi and D Kim, JOURNAL OF ALLOYS AND COMPOUNDS, 682, 844-849 (2016). (DOI: 10.1016/j.jallcom.2016.05.066) (abstract)
Ion-pairing and aggregation of ionic liquid-neutralized polyoxometalate salts in aqueous solutions, Y Mei and W Huang and Z Yang and J Wang and XN Yang, FLUID PHASE EQUILIBRIA, 425, 31-39 (2016). (DOI: 10.1016/j.fluid.2016.05.006) (abstract)
On dislocation glide in MgSiO3 bridgmanite at high-pressure and high- temperature, A Kraych and P Carrez and P Cordier, EARTH AND PLANETARY SCIENCE LETTERS, 452, 60-68 (2016). (DOI: 10.1016/j.epsl.2016.07.035) (abstract)
Adhesion mechanics of graphene on textured substrates, NG Boddeti and R Long and ML Dunn, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 97-98, 56-74 (2016). (DOI: 10.1016/j.ijsolstr.2016.07.043) (abstract)
Growth of CdTe on Si(100) surface by ionized cluster beam technique: Experimental and molecular dynamics simulation, H Araghi and Z Zabihi and P Nayebi and MM Ehsani, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 385, 89-93 (2016). (DOI: 10.1016/j.nimb.2016.08.018) (abstract)
Structural evaluation and deformation features of interface of joint between nano-crystalline Fe-Ni-Cr alloy and nano-crystalline Ni during creep process, S Pal and M Meraj, MATERIALS & DESIGN, 108, 168-182 (2016). (DOI: 10.1016/j.matdes.2016.06.086) (abstract)
Strongly correlated breeding of high-speed dislocations, QJ Li and J Li and ZW Shan and E Ma, ACTA MATERIALIA, 119, 229-241 (2016). (DOI: 10.1016/j.actamat.2016.07.053) (abstract)
A phenomenological dislocation mobility law for bcc metals, G Po and YN Cui and D Rivera and D Cereceda and TD Swinburne and J Marian and N Ghoniem, ACTA MATERIALIA, 119, 123-135 (2016). (DOI: 10.1016/j.actamat.2016.08.016) (abstract)
Atomistic investigation into the atomic structure and energetics of the ferrite-cementite interface: The Bagaryatskii orientation, M Guziewski and SP Coleman and CR Weinberger, ACTA MATERIALIA, 119, 184-192 (2016). (DOI: 10.1016/j.actamat.2016.08.017) (abstract)
Ice nucleation on nanotextured surfaces: the influence of surface fraction, pillar height and wetting states, AK Metya and JK Singh and F Muller-Plathe, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 26796-26806 (2016). (DOI: 10.1039/c6cp04382h) (abstract)
Communication: Polymer entanglement dynamics: Role of attractive interactions, GS Grest, JOURNAL OF CHEMICAL PHYSICS, 145, 141101 (2016). (DOI: 10.1063/1.4964617) (abstract)
Nature of the cubic to tetragonal phase transition in methylammonium lead iodide perovskite, WA Saidi and JJ Choi, JOURNAL OF CHEMICAL PHYSICS, 145, 144702 (2016). (DOI: 10.1063/1.4964094) (abstract)
Predicting kinetic nanocrystal shapes through multi-scale theory and simulation: Polyvinylpyrrolidone-mediated growth of Ag nanocrystals, T Balankura and X Qi and Y Zhou and KA Fichthorn, JOURNAL OF CHEMICAL PHYSICS, 145, 144106 (2016). (DOI: 10.1063/1.4964297) (abstract)
Atomistic migration mechanisms of atomically flat, stepped, and kinked grain boundaries, R Hadian and B Grabowski and CP Race and J Neugebauer, PHYSICAL REVIEW B, 94, 165413 (2016). (DOI: 10.1103/PhysRevB.94.165413) (abstract)
Molecular transport through capillaries made with atomic-scale precision, B Radha and A Esfandiar and FC Wang and AP Rooney and K Gopinadhan and A Keerthi and A Mishchenko and A Janardanan and P Blake and L Fumagalli and M Lozada-Hidalgo and S Garaj and SJ Haigh and IV Grigorieva and HA Wu and AK Geim, NATURE, 538, 222-+ (2016). (DOI: 10.1038/nature19363) (abstract)
Molecular Dynamics Simulations of Shock Wave Propagation through the Crystal-Melt Interface of (100)-Oriented Nitromethane, S Jiang and TD Sewell and DL Thompson, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 22989-23000 (2016). (DOI: 10.1021/acs.jpcc.6b07002) (abstract)
Phonon dispersion relation of metallic glasses, D Crespo and P Bruna and A Valles and E Pineda, PHYSICAL REVIEW B, 94, 144205 (2016). (DOI: 10.1103/PhysRevB.94.144205) (abstract)
Proton Hopping Mechanisms in a Protic Organic Ionic Plastic Crystal, A Mondal and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 22903-22909 (2016). (DOI: 10.1021/acs.jpcc.6b08274) (abstract)
Effects of size and surface on the auxetic behaviour of monolayer graphene kirigami, K Cai and J Luo and YR Ling and J Wan and QH Qin, SCIENTIFIC REPORTS, 6, 35157 (2016). (DOI: 10.1038/srep35157) (abstract)
Surface Rebound of Relativistic Dislocations Directly and Efficiently Initiates Deformation Twinning, QJ Li and J Li and ZW Shan and E Ma, PHYSICAL REVIEW LETTERS, 117, 165501 (2016). (DOI: 10.1103/PhysRevLett.117.165501) (abstract)
The Glass Transition of a Single Macromolecule, WL Merling and JB Mileski and JF Douglas and DS Simmons, MACROMOLECULES, 49, 7597-7604 (2016). (DOI: 10.1021/acs.macromol.6b01461) (abstract)
Molecular Origins of Dynamic Coupling between Water and Hydrated Polyacrylate Gels, F Khabaz and S Mani and R Khare, MACROMOLECULES, 49, 7551-7562 (2016). (DOI: 10.1021/acs.macromol.6b00938) (abstract)
Hierarchical Graphene-Based Films with Dynamic Self-Stiffening for Biomimetic Artificial Muscle, ZH Dai and YL Wang and LQ Liu and XL Liu and PH Tan and ZP Xu and J Kuang and Q Liu and J Lou and Z Zhang, ADVANCED FUNCTIONAL MATERIALS, 26, 7003-7010 (2016). (DOI: 10.1002/adfm.201503917) (abstract)
Tailoring Thermal Conductivity of Single-stranded Carbon-chain Polymers through Atomic Mass Modification, QW Liao and LP Zeng and ZC Liu and W Liu, SCIENTIFIC REPORTS, 6, 34999 (2016). (DOI: 10.1038/srep34999) (abstract)
Buckled graphene for efficient energy harvest, storage and conversion, JW Jiang, NANOTECHNOLOGY, 27, 405402 (2016). (DOI: 10.1088/0957-4484/27/40/405402) (abstract)
A molecular dynamics study of the role of molecular water on the structure and mechanics of amorphous geopolymer binders, MR Sadat and S Bringuier and Abu Asaduzzaman and K Muralidharan and L Zhang, JOURNAL OF CHEMICAL PHYSICS, 145, 134706 (2016). (DOI: 10.1063/1.4964301) (abstract)
Thermally-nucleated self-assembly of water and alcohol into stable structures at hydrophobic interfaces, K Voitchovsky and D Giofre and JJ Segura and F Stellacci and M Ceriotti, NATURE COMMUNICATIONS, 7, 13064 (2016). (DOI: 10.1038/ncomms13064) (abstract)
Phonon thermal properties of graphene from molecular dynamics using different potentials, JH Zou and ZQ Ye and BY Cao, JOURNAL OF CHEMICAL PHYSICS, 145, 134705 (2016). (DOI: 10.1063/1.4963918) (abstract)
Memory effects in nanoparticle dynamics and transport, T Sanghi and R Bhadauria and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 145, 134108 (2016). (DOI: 10.1063/1.4964287) (abstract)
Removing the barrier to the calculation of activation energies, OO Mesele and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 145, 134107 (2016). (DOI: 10.1063/1.4964284) (abstract)
Diffusion of helical particles in the screw-like nematic phase, G Cinacchi and AM Pintus and A Tani, JOURNAL OF CHEMICAL PHYSICS, 145, 134903 (2016). (DOI: 10.1063/1.4963016) (abstract)
Effects of oxidation on tensile deformation of iron nanowires: Insights from reactive molecular dynamics simulations, G Aral and YJ Wang and S Ogata and ACT van Duin, JOURNAL OF APPLIED PHYSICS, 120, 135104 (2016). (DOI: 10.1063/1.4963828) (abstract)
Grain Boundary Specific Segregation in Nanocrystalline Fe(Cr), XY Zhou and XX Yu and T Kaub and RL Martens and GB Thompson, SCIENTIFIC REPORTS, 6, 34642 (2016). (DOI: 10.1038/srep34642) (abstract)
Virtual Screening for High Carrier Mobility in Organic Semiconductors, C Schober and K Reuter and H Oberhofer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 3973-3977 (2016). (DOI: 10.1021/acs.jpclett.6b01657) (abstract)
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Ab Initio-Based Bond Order Potential to Investigate Low Thermal Conductivity of Stanene Nanostructures, MJ Cherukara and B Narayanan and A Kinaci and K Sasikumar and SK Gray and MKY Chan and SKRS Sankaranarayanan, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 3752-3759 (2016). (DOI: 10.1021/acs.jpclett.6b01562) (abstract)
Correlation between Viscoelastic Moduli and Atomic Rearrangements in Metallic Glasses, HB Yu and R Richert and K Samwer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 3747-3751 (2016). (DOI: 10.1021/acs.jpclett.6b01738) (abstract)
Water Permeation and Ion Rejection in Layer-by-Layer Stacked Graphene Oxide Nanochannels: A Molecular Dynamics Simulation, HW Dai and ZJ Xu and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 22585-22596 (2016). (DOI: 10.1021/acs.jpcc.6b05337) (abstract)
Nanoparticle growth by collection of ions: orbital motion limited theory and collision-enhanced collection, I Pilch and L Caillault and T Minea and U Helmersson and AA Tal and IA Abrikosov and EP Munger and N Brenning, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 395208 (2016). (DOI: 10.1088/0022-3727/49/39/395208) (abstract)
Influence of prestress on shock behavior of polycrystalline iron via atomistic simulations, GW Ren and SW Zhang and C Fan and YT Chen, ACTA PHYSICA SINICA, 65, 196203 (2016). (DOI: 10.7498/aps.65.196203) (abstract)
How curvature-generating proteins build scaffolds on membrane nanotubes, M Simunovic and E Evergren and I Golushko and C Prevost and HF Renard and L Johannes and HT McMahon and V Lorman and GA Voth and P Bassereau, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, 11226-11231 (2016). (DOI: 10.1073/pnas.1606943113) (abstract)
Polymer models of the hierarchical folding of the Hox-B chromosomal locus, C Annunziatella and AM Chiariello and S Bianco and M Nicodemi, PHYSICAL REVIEW E, 94, 042402 (2016). (DOI: 10.1103/PhysRevE.94.042402) (abstract)
Mechanism and energetics of < c plus a > dislocation cross-slip in hcp metals, ZX Wu and WA Curtin, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, 11137-11142 (2016). (DOI: 10.1073/pnas.1603966113) (abstract)
Development of a gas-solid drag law for clustered particles using particle-resolved direct numerical simulation, M Mehrabadi and E Murphy and S Subramaniam, CHEMICAL ENGINEERING SCIENCE, 152, 199-212 (2016). (DOI: 10.1016/j.ces.2016.06.006) (abstract)
An atomistic study of resistance offered by twist grain boundaries to incoming edge dislocation in FCC metals, S Chandra and MK Samal and VM Chavan and RJ Patel, MATERIALS LETTERS, 180, 11-14 (2016). (DOI: 10.1016/j.matlet.2016.05.074) (abstract)
A comparative study on local atomic configurations characterized by cluster-type-index method and Voronoi polyhedron method, YD Wei and P Peng and ZZ Yan and LT Kong and ZA Tian and KJ Dong and RS Liu, COMPUTATIONAL MATERIALS SCIENCE, 123, 214-223 (2016). (DOI: 10.1016/j.commatsci.2016.06.030) (abstract)
Dominant mechanisms of the sintering of copper nano-powders depending on the crystal misalignment, Y Seong and Y Kim and R German and S Kim and SG Kim and SJ Kim and HJ Kim and SJ Park, COMPUTATIONAL MATERIALS SCIENCE, 123, 164-175 (2016). (DOI: 10.1016/j.commatsci.2016.06.016) (abstract)
Interatomic potential for the NiTi alloy and its application, GW Ren and H Sehitoglu, COMPUTATIONAL MATERIALS SCIENCE, 123, 19-25 (2016). (DOI: 10.1016/j.commatsci.2016.06.012) (abstract)
Moire superlattices in strained graphene-gold hybrid nanostructures, A Palinkas and P Sule and M Szendro and G Molnar and C Hwang and LP Biro and Z Osvath, CARBON, 107, 792-799 (2016). (DOI: 10.1016/j.carbon.2016.06.081) (abstract)
Wear properties of graphene edges probed by atomic force microscopy based lateral manipulation, B Vasic and A Matkovic and R Gajic and I Stankovic, CARBON, 107, 723-732 (2016). (DOI: 10.1016/j.carbon.2016.06.073) (abstract)
The morphology and temperature dependent tensile properties of diamond nanothreads, HF Zhan and G Zhang and JM Bell and YT Gu, CARBON, 107, 304-309 (2016). (DOI: 10.1016/j.carbon.2016.06.006) (abstract)
Influence of cross-linking density on the structure and properties of the interphase within supported ultrathin epoxy films, K Li and Y Li and QS Lian and J Cheng and JY Zhang, JOURNAL OF MATERIALS SCIENCE, 51, 9019-9030 (2016). (DOI: 10.1007/s10853-016-0155-6) (abstract)
Local density variation of gold nanoparticles in aquatic environments, F Hosseinzadeh and F Shirazian and R Shahsavari and AR Khoei, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 84, 489-497 (2016). (DOI: 10.1016/j.physe.2016.07.011) (abstract)
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Effect of nanostructures on heat transfer coefficient of an evaporating meniscus, H Hu and Y Sun, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 101, 878-885 (2016). (DOI: 10.1016/j.ijheatmasstransfer.2016.05.092) (abstract)
The good, the bad and the user in soft matter simulations, J Wong- ekkabut and M Karttunen, BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1858, 2529-2538 (2016). (DOI: 10.1016/j.bbamem.2016.02.004) (abstract)
Effect of segregated alloying element on the intrinsic fracture behavior of Mg, GX Zu and S Groh, THEORETICAL AND APPLIED FRACTURE MECHANICS, 85, 236-245 (2016). (DOI: 10.1016/j.tafmec.2016.02.010) (abstract)
Effect of electric field on lithium ion in silicene channel. Computer experiment, AE Galashev and YP Zaikov and RG Vladykin, RUSSIAN JOURNAL OF ELECTROCHEMISTRY, 52, 966-974 (2016). (DOI: 10.1134/S1023193516100049) (abstract)
Role of Bending Energy and Knot Chirality in Knot Distribution and Their Effective Interaction along Stretched Semiflexible Polymers, S Najafi and R Podgornik and R Potestio and L Tubiana, POLYMERS, 8, 347 (2016). (DOI: 10.3390/polym8100347) (abstract)
Crystal metamorphosis at stress extremes: how soft phonons turn into lattice defects, XH Liu and JF Gu and Y Shen and J Li, NPG ASIA MATERIALS, 8, e320 (2016). (DOI: 10.1038/am.2016.154) (abstract)
Ionic Adsorption and Desorption of CNT Nanoropes, JJ Shang and QS Yang and XH Yan and XQ He and KM Liew, NANOMATERIALS, 6, 177 (2016). (DOI: 10.3390/nano6100177) (abstract)
Negative Thermophoresis in Concentric Carbon Nanotube Nanodevices, JT Leng and ZR Guo and HW Zhang and TC Chang and XM Guo and HJ Gao, NANO LETTERS, 16, 6396-6402 (2016). (DOI: 10.1021/acs.nanolett.6b02815) (abstract)
Nanoparticle chemically end-linking elastomer network with super-low hysteresis loss for fuel-saving automobile, J Liu and ZJ Zheng and FZ Li and WW Lei and YY Gao and YP Wu and LQ Zhang and ZL Wang, NANO ENERGY, 28, 87-96 (2016). (DOI: 10.1016/j.nanoen.2016.08.002) (abstract)
Development of Xe and Kr empirical potentials for CeO2, ThO2, UO2 and PuO2, combining DFT with high temperature MD, MWD Cooper and N Kuganathan and PA Burr and MJD Rushton and RW Grimes and CR Stanek and DA Andersson, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 405401 (2016). (DOI: 10.1088/0953-8984/28/40/405401) (abstract)
Melting behavior of (Th,U)O-2 and (Th,Pu)O-2 mixed oxides, PS Ghosh and N Kuganathan and COT Galvin and A Arya and GK Dey and BK Dutta and RW Grimes, JOURNAL OF NUCLEAR MATERIALS, 479, 112-122 (2016). (DOI: 10.1016/j.jnucmat.2016.06.037) (abstract)
A Seamless Grid-Based Interface for Mean-Field QM/MM Coupled with Efficient Solvation Free Energy Calculations, HK Lim and H Lee and H Kim, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5088-5099 (2016). (DOI: 10.1021/acs.jctc.6b00469) (abstract)
Bond-based peridynamics: a quantitative study of Mode I crack opening, P Diehl and F Franzelin and D Pfluger and GC Ganzenmuller, INTERNATIONAL JOURNAL OF FRACTURE, 201, 157-170 (2016). (DOI: 10.1007/s10704-016-0119-5) (abstract)
Constriction size distributions of granular filters: a numerical study, T Shire and C O'Sullivan, GEOTECHNIQUE, 66, 826-839 (2016). (DOI: 10.1680/jgeot.15.P.215) (abstract)
ReaxFF and DFT study on the sulfur transformation mechanism during the oxidation process of lignite, GY Li and F Wang and JP Wang and YY Li and AQ Li and YH Liang, FUEL, 181, 238-247 (2016). (DOI: 10.1016/j.fuel.2016.04.068) (abstract)
Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations, M Heidari and R Cortes- Huerto and D Donadio and R Potestio, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 225, 1505-1526 (2016). (DOI: 10.1140/epjst/e2016-60151-6) (abstract)
Molecular dynamics of adhesion force of single-walled carbon nanotubes, J Liu and XB Tang and FD Chen and H Huang and H Li and D Chen, DIAMOND AND RELATED MATERIALS, 69, 74-80 (2016). (DOI: 10.1016/j.diamond.2016.07.009) (abstract)
The role of complexions in metallic nano-grain stability and deformation, TJ Rupert, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 20, 257-267 (2016). (DOI: 10.1016/j.cossms.2016.05.005) (abstract)
Structure and Dynamics of Water at Step Edges on the Calcite {10(1)over-bar4} Surface, M De La Pierre and P Raiteri and JD Gale, CRYSTAL GROWTH & DESIGN, 16, 5907-5914 (2016). (DOI: 10.1021/acs.cgd.6b00957) (abstract)
A generalized crystal-cutting method for modeling arbitrarily oriented crystals in 3D periodic simulation cells with applications to crystal- crystal interfaces, MP Kroonblawd and N Mathew and S Jiang and TD Sewell, COMPUTER PHYSICS COMMUNICATIONS, 207, 232-242 (2016). (DOI: 10.1016/j.cpc.2016.07.007) (abstract)
The effect of temperature and topological defects on fracture strength of grain boundaries in single-layer polycrystalline boron-nitride nanosheet, R Abadi and RP Uma and M Izadifar and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 123, 277-286 (2016). (DOI: 10.1016/j.commatsci.2016.06.028) (abstract)
Static and dynamic properties of polymer brush with topological ring structures: Molecular dynamic simulation, WB Wan and HH Lv and H Merlitz and CX Wu, CHINESE PHYSICS B, 25, 106101 (2016). (DOI: 10.1088/1674-1056/25/10/106101) (abstract)
Interfacial strengthening and self-healing effect in graphene-copper nanolayered composites under shear deformation, XY Liu and FC Wang and WQ Wang and HA Wu, CARBON, 107, 680-688 (2016). (DOI: 10.1016/j.carbon.2016.06.071) (abstract)
A feasibility study on the fracture strength measurement of polycrystalline graphene using nanoindentation with a cylindrical indenter, J Han and S Ryu and D Sohn, CARBON, 107, 310-318 (2016). (DOI: 10.1016/j.carbon.2016.06.004) (abstract)
Efficient preparation and analysis of membrane and membrane protein systems, M Javanainen and H Martinez-Seara, BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1858, 2468-2482 (2016). (DOI: 10.1016/j.bbamem.2016.02.036) (abstract)
Rational design of liposomal drug delivery systems, a review: Combined experimental and computational studies of lipid membranes, liposomes and their PEGylation, A Bunker and A Magarkar and T Viitala, BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1858, 2334-2352 (2016). (DOI: 10.1016/j.bbamem.2016.02.025) (abstract)
High-Performance Thermogalvanic Cell Based on Organic Nanofluids, HY Sun and JH Pu and GH Tang, ACTA PHYSICO-CHIMICA SINICA, 32, 2555-2562 (2016). (DOI: 10.3866/PKU.WHXB201606281) (abstract)
Exploring the concurrence of phase transition and grain growth in nanostructured alloy, LK Huang and WT Lin and B Lin and F Liu, ACTA MATERIALIA, 118, 306-316 (2016). (DOI: 10.1016/j.actamat.2016.07.052) (abstract)
Theory of strengthening in fcc high entropy alloys, C Varvenne and A Luque and WA Curtin, ACTA MATERIALIA, 118, 164-176 (2016). (DOI: 10.1016/j.actamat.2016.07.040) (abstract)
Efficient Blue Electroluminescence Using Quantum-Confined Two- Dimensional Perovskites, S Kumar and J Jagielski and S Yakunin and P Rice and YC Chiu and MC Wang and G Nedelcu and Y Kim and SC Lin and EJG Santos and MV Kovalenko and CJ Shih, ACS NANO, 10, 9720-9729 (2016). (DOI: 10.1021/acsnano.6b05775) (abstract)
A computational insight into void-size effects on strength properties of nanoporous materials, S Brach and L Dormieux and D Kondo and G Vairo, MECHANICS OF MATERIALS, 101, 102-117 (2016). (DOI: 10.1016/j.mechmat.2016.07.012) (abstract)
Universal scaling laws for homogeneous dislocation nucleation during nano-indentation, A Garg and CE Maloney, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 95, 742-754 (2016). (DOI: 10.1016/j.jmps.2016.04.026) (abstract)
Theoretical and computational comparison of models for dislocation dissociation and stacking fault/core formation in fcc crystals, JR Mianroodi and A Hunter and IJ Beyerlein and B Svendsen, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 95, 719-741 (2016). (DOI: 10.1016/j.jmps.2016.04.029) (abstract)
Gauge Invariance of Thermal Transport Coefficients, L Ercole and A Marcolongo and P Umari and S Baroni, JOURNAL OF LOW TEMPERATURE PHYSICS, 185, 79-86 (2016). (DOI: 10.1007/s10909-016-1617-6) (abstract)
Energetics of point defect interacting with grain boundaries undergone plastic deformations, WS Yu and SP Shen, INTERNATIONAL JOURNAL OF PLASTICITY, 85, 93-109 (2016). (DOI: 10.1016/j.ijplas.2016.07.004) (abstract)
The alpha <-> gamma transformation of an Fe1-xCrx alloy: A molecular- dynamics approach, E Sak-Saracino and HM Urbassek, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 27, 1650124 (2016). (DOI: 10.1142/S0129183116501242) (abstract)
Effect of strain field on displacement cascade in tungsten studied by molecular dynamics simulation, D Wang and N Gao and ZG Wang and X Gao and WH He and MH Cui and LL Pang and YB Zhu, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 384, 68-75 (2016). (DOI: 10.1016/j.nimb.2016.08.006) (abstract)
Pipe and grain boundary diffusion of He in UO2, COT Galvin and MWD Cooper and PCM Fossati and CR Stanek and RW Grimes and DA Andersson, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 405002 (2016). (DOI: 10.1088/0953-8984/28/40/405002) (abstract)
Substantial tensile ductility in sputtered Zr-Ni-Al nano-sized metallic glass, R Liontas and M Jafary-Zadeh and QS Zeng and YW Zhang and WL Mao and JR Greer, ACTA MATERIALIA, 118, 270-285 (2016). (DOI: 10.1016/j.actamat.2016.07.050) (abstract)
Atomic-scale investigation of triple junction role on defects binding energetics and structural stability in a alpha-Fe, I Adlakha and KN Solanki, ACTA MATERIALIA, 118, 64-76 (2016). (DOI: 10.1016/j.actamat.2016.07.026) (abstract)
Central-force decomposition of spline-based modified embedded atom method potential, S Winczewski and J Dziedzic and J Rybicki, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 075003 (2016). (DOI: 10.1088/0965-0393/24/7/075003) (abstract)
Thermal and Chemical Stability of n-Hexadecanethiol Monolayers on Au(111) in O-2 Environments, FP Cometto and G Ruano and FA Soria and CA Calderon and PA Paredes-Olivera and G Zampieri and EM Patrito, ELECTROCHIMICA ACTA, 215, 313-325 (2016). (DOI: 10.1016/j.electacta.2016.08.119) (abstract)
Fast mass transport of oil and supercritical carbon dioxide through organic nanopores in shale, S Wang and F Javadpour and QH Feng, FUEL, 181, 741-758 (2016). (DOI: 10.1016/j.fuel.2016.05.057) (abstract)
Internal Structure of 15 nm 3-Helix Micelle Revealed by Small-Angle Neutron Scattering and Coarse-Grained MD Simulation, J Ang and D Ma and R Lund and S Keten and T Xu, BIOMACROMOLECULES, 17, 3262-3267 (2016). (DOI: 10.1021/acs.biomac.6b00986) (abstract)
The force-field derivation and application of explosive/additive interfaces, Y Long and J Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 075013 (2016). (DOI: 10.1088/0965-0393/24/7/075013) (abstract)
Empirical force field-based kinetic Monte Carlo simulation of precipitate evolution and growth in Al-Cu alloys, K Joshi and S Chaudhuri, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 075012 (2016). (DOI: 10.1088/0965-0393/24/7/075012) (abstract)
Linking simulations and experiments for the multiscale tracking of thermally induced martensitic phase transformation in NiTi SMA, S Gur and GN Frantziskonis, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 075006 (2016). (DOI: 10.1088/0965-0393/24/7/075006) (abstract)
Quantifying grain boundary damage tolerance with atomistic simulations, D Foley and GJ Tucker, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 075011 (2016). (DOI: 10.1088/0965-0393/24/7/075011) (abstract)
Understanding the effect of porosity on thermal properties of yttria- stabilized zirconia using molecular dynamics, XZ Wang and XY Liu and QY Chen and W Huang and S Pilla and GY Liang, JOURNAL OF MOLECULAR LIQUIDS, 222, 88-93 (2016). (DOI: 10.1016/j.molliq.2016.07.018) (abstract)
Thermal and mechanical properties of thermosetting polymers using coarse-grained simulation, C Jang and CF Abrams, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 225, 1775-1783 (2016). (DOI: 10.1140/epjst/e2016-60143-0) (abstract)
Dynamics in entangled polyethylene melts, KM Salerno and A Agrawal and BL Peters and D Perahia and GS Grest, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 225, 1707-1722 (2016). (DOI: 10.1140/epjst/e2016-60142-7) (abstract)
Flow of Gases in Organic-Nanoscale Channels: A Boundary-Driven Molecular Simulation Study, M Kazemi and A Takbiri-Borujeni, ENERGY & FUELS, 30, 8156-8163 (2016). (DOI: 10.1021/acs.energyfuels.6b01456) (abstract)
Study of Friction between Liquid Crystals and Crystalline Surfaces by Molecular Dynamic Simulations, YW Zhang and XS Chen and W Chen, COMMUNICATIONS IN THEORETICAL PHYSICS, 66, 467-473 (2016). (abstract)
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Atomistic-scale investigation of effective stress principle of saturated porous materials by molecular dynamics, C Zhang and Z Liu and P Deng, GEOPHYSICAL RESEARCH LETTERS, 43, 10257-10265 (2016). (DOI: 10.1002/2016GL070101) (abstract)
Mechanical properties of various two-dimensional silicon carbide sheets: An atomistic study, DT Nguyen and MQ Le, SUPERLATTICES AND MICROSTRUCTURES, 98, 102-115 (2016). (DOI: 10.1016/j.spmi.2016.08.003) (abstract)
Fore-wake excitations from moving charged objects in a complex plasma, SK Tiwari and A Sen, PHYSICS OF PLASMAS, 23, 100705 (2016). (DOI: 10.1063/1.4964908) (abstract)
Wetting and evaporation of argon nanodroplets on smooth and rough substrates: Molecular dynamics simulations, Q Li and BH Wang and YG Chen and ZC Zhao, CHEMICAL PHYSICS LETTERS, 662, 73-79 (2016). (DOI: 10.1016/j.cplett.2016.04.090) (abstract)
100 years of Debye's scattering equation, L Gelisio and P Scardi, ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 72, 608-620 (2016). (DOI: 10.1107/S2053273316014881) (abstract)
Conformation Change, Tension Propagation and Drift-Diffusion Properties of Polyelectrolyte in Nanopore Translocation, PY Hsiao, POLYMERS, 8, 378 (2016). (DOI: 10.3390/polym8100378) (abstract)
High-performance powder diffraction pattern simulation for large-scale atomistic models via full-precision pair distribution function computation, A Leonardi and DL Bish, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 49, 1593-1608 (2016). (DOI: 10.1107/S1600576716011729) (abstract)
Active dry granular flows: Rheology and rigidity transitions, A Peshkov and P Claudin and E Clement and B Andreotti, EPL, 116, 14001 (2016). (DOI: 10.1209/0295-5075/116/14001) (abstract)
Empirical potential simulations of interstitial dislocation loops in uranium dioxide, A Le Prioux and P Fossati and S Maillard and T Jourdan and P Maugis, JOURNAL OF NUCLEAR MATERIALS, 479, 576-584 (2016). (DOI: 10.1016/j.jnucmat.2016.07.046) (abstract)
Density functional theory-based derivation of an interatomic pair potential for helium impurities in nickel, E Torres and J Pencer and DD Radford, JOURNAL OF NUCLEAR MATERIALS, 479, 240-248 (2016). (DOI: 10.1016/j.jnucmat.2016.07.009) (abstract)
The vibration of nanosprings affected by van der Waals interactions, JH Zhao and SD Ben and PS Yu, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 472, 20160242 (2016). (DOI: 10.1098/rspa.2016.0242) (abstract)
Simulated Cu-Zr glassy alloys: the impact of composition on icosahedral order, BA Klumov and RE Ryltsev and NM Chtchelkatchev, JETP LETTERS, 104, 546-551 (2016). (DOI: 10.1134/S0021364016200017) (abstract)
Molecular Dynamics Simulation on Pressure and Thickness Dependent Density of Squalane Film, L Pan and CH Gao, JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, 31, 955-960 (2016). (DOI: 10.1007/s11595-016-1474-9) (abstract)
Activation volumes of oxygen self-diffusion in fluorite structured oxides, SRG Christopoulos and A Kordatos and MWD Cooper and ME Fitzpatrick and A Chroneos, MATERIALS RESEARCH EXPRESS, 3, 105504 (2016). (DOI: 10.1088/2053-1591/3/10/105504) (abstract)
Molecular dynamic simulation of edge dislocation-void interaction in pure Al and Al-Mg alloy, M Bahramyan and RT Mousavian and D Brabazon, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 674, 82-90 (2016). (DOI: 10.1016/j.msea.2016.07.121) (abstract)
Effect of hourglass-shaped nanopore length on osmotic water transport, M Shahbabaei and D Kim, CHEMICAL PHYSICS, 477, 24-31 (2016). (DOI: 10.1016/j.chemphys.2016.08.005) (abstract)
Crystal structural and diffusion property in titanium carbides: A molecular dynamics study, YA Lv and WM Gao, MODERN PHYSICS LETTERS B, 30, 1650334 (2016). (DOI: 10.1142/S0217984916503346) (abstract)
A 3D-RISM-KH Molecular Theory of Solvation Study of the Effective Stacking Interactions of Kaolinite Nanoparticles in Aqueous Electrolyte Solution Containing Additives, S Hlushak and SR Stoyanov and A Kovalenko, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 21344-21357 (2016). (DOI: 10.1021/acs.jpcc.6b03786) (abstract)
Influence of nanoparticle inclusion on the cavity size distribution and accessible volume in polystyrene - Silica nanocomposites, E Voyiatzis and F Muller-Plathe and MC Bohm, POLYMER, 101, 107-118 (2016). (DOI: 10.1016/j.polymer.2016.08.042) (abstract)
A new interlayer potential for hexagonal boron nitride, T Akiner and JK Mason and H Erturk, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 385401 (2016). (DOI: 10.1088/0953-8984/28/38/385401) (abstract)
Carbon membranes for efficient water-ethanol separation, S Gravelle and H Yoshida and L Joly and C Ybert and L Bocquet, JOURNAL OF CHEMICAL PHYSICS, 145, 124708 (2016). (DOI: 10.1063/1.4963098) (abstract)
First-principles assessment of CO2 capture mechanisms in aqueous piperazine solution, HM Stowe and E Paek and GS Hwang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 25296-25307 (2016). (DOI: 10.1039/c6cp03584a) (abstract)
Tuning the structure and mechanical property of polymer nanocomposites by employing anisotropic nanoparticles as netpoints, ZJ Zheng and FZ Li and HJ Liu and JX Shen and J Liu and YP Wu and LQ Zhang and WC Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 25090-25099 (2016). (DOI: 10.1039/c6cp04460c) (abstract)
Miktoarm star copolymers as interfacial connectors for stackable amphiphilic gels, A Beziau and A Singh and RNL de Menezes and HJ Ding and A Simakova and O Kuksenok and AC Balazs and T Kowalewski and K Matyjaszewski, POLYMER, 101, 406-414 (2016). (DOI: 10.1016/j.polymer.2016.08.070) (abstract)
Controlling the conductive network formation of polymer nanocomposites filled with nanorods through the electric field, YY Gao and DP Cao and YP Wu and J Liu and LQ Zhang, POLYMER, 101, 395-405 (2016). (DOI: 10.1016/j.polymer.2016.08.103) (abstract)
Parametrization of nanoparticles: development of full-particle nanodescriptors, K Tamm and L Sikk and J Burk and R Rallo and S Pokhrel and L Madler and JJ Scott-Fordsmand and P Burk and T Tamm, NANOSCALE, 8, 16243-16250 (2016). (DOI: 10.1039/c6nr04376c) (abstract)
Mechanical Response of DNA-Nanoparticle Crystals to Controlled Deformation, J Lequieu and A Cordoba and D Hinckley and JJ de Pablo, ACS CENTRAL SCIENCE, 2, 614-620 (2016). (DOI: 10.1021/acscentsci.6b00170) (abstract)
Hot Adatom Diffusion Following Oxygen Dissociation on Pd(100) and Pd(111): A First-Principles Study of the Equilibration Dynamics of Exothermic Surface Reactions, VJ Bukas and K Reuter, PHYSICAL REVIEW LETTERS, 117, 146101 (2016). (DOI: 10.1103/PhysRevLett.117.146101) (abstract)
Simulation of entangled polymer solutions, A Korolkovas and P Gutfreund and JL Barrat, JOURNAL OF CHEMICAL PHYSICS, 145, 124113 (2016). (DOI: 10.1063/1.4963400) (abstract)
Mechanical properties of hydrogenated electron-irradiated graphene, A Weerasinghe and AR Muniz and A Ramasubramaniam and D Maroudas, JOURNAL OF APPLIED PHYSICS, 120, 124301 (2016). (DOI: 10.1063/1.4962716) (abstract)
Filler Size Effects on Reinforcement in Elastomer-Based Nanocomposites: Experimental and Simulational Insights into Physical Mechanisms, T Davris and MRB Mermet-Guyennet and D Bonn and AV Lyulin, MACROMOLECULES, 49, 7077-7087 (2016). (DOI: 10.1021/acs.macromol.6b00844) (abstract)
Programmable Potentials: Approximate N-body potentials from coarse- level logic, GS Thakur and R Mohr and I Mezic, SCIENTIFIC REPORTS, 6, 33415 (2016). (DOI: 10.1038/srep33415) (abstract)
Tunable shear thickening in suspensions, NYC Lin and C Ness and ME Cates and J Sun and I Cohen, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, 10774-10778 (2016). (DOI: 10.1073/pnas.1608348113) (abstract)
Molecular Dynamics Simulations of the Effect of Elastocapillarity on Reinforcement of Soft Polymeric Materials by Liquid Inclusions, HY Liang and Z Cao and AV Dobrynin, MACROMOLECULES, 49, 7108-7115 (2016). (DOI: 10.1021/acs.macromol.6b01499) (abstract)
Investigation and improvement of three-dimensional plasma crystal analysis, C Dietz and MH Thoma, PHYSICAL REVIEW E, 94, 033207 (2016). (DOI: 10.1103/PhysRevE.94.033207) (abstract)
Theoretical Analysis of Thermal Transport in Graphene Supported on Hexagonal Boron Nitride: The Importance of Strong Adhesion Due to pi- Bond Polarization, AJ Pak and GS Hwang, PHYSICAL REVIEW APPLIED, 6, 034015 (2016). (DOI: 10.1103/PhysRevApplied.6.034015) (abstract)
Tailoring thermal conductivity of AlN films by periodically aligned surface nano-grooves, XL Zhang and XJ Gong and YG Zhou and M Hu, APPLIED PHYSICS LETTERS, 109, 133107 (2016). (DOI: 10.1063/1.4963822) (abstract)
An analytical bond-order potential for the aluminum copper binary system, XW Zhou and DK Ward and ME Foster, JOURNAL OF ALLOYS AND COMPOUNDS, 680, 752-767 (2016). (DOI: 10.1016/j.jallcom.2016.04.055) (abstract)
Linking in domain-swapped protein dimers, M Baiesi and E Orlandini and A Trovato and F Seno, SCIENTIFIC REPORTS, 6, 33872 (2016). (DOI: 10.1038/srep33872) (abstract)
Simulating Ensemble-Averaged Surface-Enhanced Raman Scattering, DV Chulhai and X Chen and L Jensen, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 20833-20842 (2016). (DOI: 10.1021/acs.jpcc.6b02159) (abstract)
A Coarse-Grained Model of Stratum Corneum Lipids: Free Fatty Acids and Ceramide NS, TC Moore and CR Iacovella and R Hartkamp and AL Bunge and C McCabe, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 9944-9958 (2016). (DOI: 10.1021/acs.jpcb.6b08046) (abstract)
Polymer glass transition occurs at the marginal rigidity point with connectivity z(star)=4, A Lappala and A Zaccone and EM Terentjev, SOFT MATTER, 12, 7330-7337 (2016). (DOI: 10.1039/c6sm01568a) (abstract)
Transition from stress-driven to thermally activated stress relaxation in metallic glasses, JC Qiao and YJ Wang and LZ Zhao and LH Dai and D Crespo and JM Pelletier and LM Keer and Y Yao, PHYSICAL REVIEW B, 94, 104203 (2016). (DOI: 10.1103/PhysRevB.94.104203) (abstract)
3D nanostructured inkjet printed graphene via UV-pulsed laser irradiation enables paper-based electronics and electrochemical devices, SR Das and Q Nian and AA Cargill and JA Hondred and SW Ding and M Saei and GJ Cheng and JC Claussen, NANOSCALE, 8, 15870-15879 (2016). (DOI: 10.1039/c6nr04310k) (abstract)
Communication: Inverse design for self-assembly via on-the-fly optimization, BA Lindquist and RB Jadrich and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 145, 111101 (2016). (DOI: 10.1063/1.4962754) (abstract)
Liquid Exfoliated Natural Silk Nanofibrils: Applications in Optical and Electrical Devices, SJ Ling and CM Li and K Jin and DL Kaplan and MJ Buehler, ADVANCED MATERIALS, 28, 7783-+ (2016). (DOI: 10.1002/adma.201601783) (abstract)
Nanopore Creation in Graphene by Ion Beam Irradiation: Geometry, Quality, and Efficiency, ZT Bai and L Zhang and HY Li and L Liu, ACS APPLIED MATERIALS & INTERFACES, 8, 24803-24809 (2016). (DOI: 10.1021/acsami.6b06220) (abstract)
Tunable negative Poisson's ratio in hydrogenated graphene, JW Jiang and TC Chang and XM Guo, NANOSCALE, 8, 15948-15953 (2016). (DOI: 10.1039/c6nr04976a) (abstract)
Synthesis of ultralow density 3D graphene-CNT foams using a two-step method, S Vinod and CS Tiwary and LD Machado and S Ozden and R Vajtai and DS Galvao and PM Ajayan, NANOSCALE, 8, 15857-15863 (2016). (DOI: 10.1039/c6nr04252j) (abstract)
Thermoreversible Morphology and Conductivity of a Conjugated Polymer Network Embedded in Block Copolymer Self-Assemblies, Y Han and JMY Carrillo and Z Zhang and YC Li and KL Hong and BG Sumpter and M Ohl and MP Paranthaman and GS Smith and C Do, SMALL, 12, 4857-4864 (2016). (DOI: 10.1002/smll.201601342) (abstract)
Transport Phenomena of Water in Molecular Fluidic Channels, TQ Vo and B Kim, SCIENTIFIC REPORTS, 6, 33881 (2016). (DOI: 10.1038/srep33881) (abstract)
Plastic response and correlations in athermally sheared amorphous solids, F Puosi and J Rottler and JL Barrat, PHYSICAL REVIEW E, 94, 032604 (2016). (DOI: 10.1103/PhysRevE.94.032604) (abstract)
Ballistic Fracturing of Carbon Nanotubes, S Ozden and LD Machado and C Tiwary and PAS Autreto and R Vajtai and EV Barrera and DS Galvao and PM Ajayan, ACS APPLIED MATERIALS & INTERFACES, 8, 24819-24825 (2016). (DOI: 10.1021/acsami.6b07547) (abstract)
Sulfated levan from Halomonas smyrnensis as a bioactive, heparin- mimetic glycan for cardiac tissue engineering applications, M Erginer and A Akcay and B Coskunkan and T Morova and D Rende and S Bucak and N Baysal and R Ozisik and MS Eroglu and M Agirbasli and ET Oner, CARBOHYDRATE POLYMERS, 149, 289-296 (2016). (DOI: 10.1016/j.carbpol.2016.04.092) (abstract)
Evidence for Bulk Ripplocations in Layered Solids, J Gruber and AC Lang and J Griggs and ML Taheri and GJ Tucker and MW Barsoum, SCIENTIFIC REPORTS, 6, 33451 (2016). (DOI: 10.1038/srep33451) (abstract)
Multilayer graphene nanostructure separate CO2/CH4 mixture: Combining molecular simulations with ideal adsorbed solution theory, HY Cheng and GP Lei, CHEMICAL PHYSICS LETTERS, 661, 31-35 (2016). (DOI: 10.1016/j.cplett.2016.08.061) (abstract)
A new nonlinear model for analyzing the behaviour of carbon nanotube- based resonators, H Farokhi and MP Paidoussis and AK Misra, JOURNAL OF SOUND AND VIBRATION, 378, 56-75 (2016). (DOI: 10.1016/j.jsv.2016.05.008) (abstract)
Efficient implementation of the many-body Reactive Bond Order (REBO) potential on GPU, P Tredak and WR Rudnicki and JA Majewski, JOURNAL OF COMPUTATIONAL PHYSICS, 321, 556-570 (2016). (DOI: 10.1016/j.jcp.2016.05.061) (abstract)
Extreme creep resistance in a microstructurally stable nanocrystalline alloy, KA Darling and M Rajagopalan and M Komarasamy and MA Bhatia and BC Hornbuckle and RS Mishra and KN Solanki, NATURE, 537, 378-+ (2016). (DOI: 10.1038/nature19313) (abstract)
Molecular dynamics simulation of thermodynamic and structural properties of silicate glass: Effect of the alkali oxide modifiers, H Jabraoui and EM Achhal and A Hasnaoui and JL Garden and Y Vaills and S Ouaskit, JOURNAL OF NON-CRYSTALLINE SOLIDS, 448, 16-26 (2016). (DOI: 10.1016/j.jnoncrysol.2016.06.030) (abstract)
External surface structure of organoclays analyzed by transmission electron microscopy and X-ray photoelectron spectroscopy in combination with molecular dynamics simulations, B Schampera and D Tunega and R Solc and SK Woche and R Mikutta and R Wirth and S Dultz and G Guggenberger, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 478, 188-200 (2016). (DOI: 10.1016/j.jcis.2016.06.008) (abstract)
Novel molecular simulation process design of adsorption in realistic shale kerogen spherical pores, B Zhou and RN Xu and PX Jiang, FUEL, 180, 718-726 (2016). (DOI: 10.1016/j.fuel.2016.04.096) (abstract)
Molecular dynamics study of interfacial mechanical behavior between asphalt binder and mineral aggregate, GJ Xu and H Wang, CONSTRUCTION AND BUILDING MATERIALS, 121, 246-254 (2016). (DOI: 10.1016/j.conbuildmat.2016.05.167) (abstract)
Addition of P3HT-grafted Silica nanoparticles improves bulkheterojunction morphology in P3HT-PCBM blends, M Garg and V Padmanabhan, SCIENTIFIC REPORTS, 6, 33219 (2016). (DOI: 10.1038/srep33219) (abstract)
Phonon transport in silicon nanowires: The reduced group velocity and surface-roughness scattering, LY Zhu and BW Li and W Li, PHYSICAL REVIEW B, 94, 115420 (2016). (DOI: 10.1103/PhysRevB.94.115420) (abstract)
Selective Adsorption Behavior of Polymer at the Polymer-Nanoparticle Interface, LL He and Z Dong and LX Zhang, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 54, 1829-1837 (2016). (DOI: 10.1002/polb.24085) (abstract)
Mechanistic coupling of dislocation and shear transformation zone plasticity in crystalline-amorphous nanolaminates, B Cheng and JR Trelewicz, ACTA MATERIALIA, 117, 293-305 (2016). (DOI: 10.1016/j.actamat.2016.07.011) (abstract)
Interface mediated mechanisms of plastic strain recovery in a AgCu alloy, BP Eftink and A Li and I Szlufarska and IM Robertson, ACTA MATERIALIA, 117, 111-121 (2016). (DOI: 10.1016/j.actamat.2016.07.010) (abstract)
Effects of Polymer Conjugation on Hybridization Thermodynamics of Oligonucleic Acids, AF Ghobadi and A Jayaraman, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 9788-9799 (2016). (DOI: 10.1021/acs.jpcb.6b06970) (abstract)
Passage of TBP-uranyl complexes from aqueous-organic interface to the organic phase: insights from molecular dynamics simulation, P Sahu and SM Ali and KT Shenoy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 23769-23784 (2016). (DOI: 10.1039/c6cp02194h) (abstract)
Mechanical response of all-MoS2 single-layer heterostructures: a ReaxFF investigation, B Mortazavi and A Ostadhossein and T Rabczuk and ACT van Duin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 23695-23701 (2016). (DOI: 10.1039/c6cp03612k) (abstract)
An approach for the prediction of interfacial delamination of an a-Si3N4/Si bilayer system, P Lin and CM Chai and M Xue and H Xu and K Zhou, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 365301 (2016). (DOI: 10.1088/0022-3727/49/36/365301) (abstract)
Kinetics of fragmentation and dissociation of two-strand protein filaments: Coarse-grained simulations and experiments, A Zaccone and I Terentjev and TW Herling and TPJ Knowles and A Aleksandrova and EM Terentjev, JOURNAL OF CHEMICAL PHYSICS, 145, 105101 (2016). (DOI: 10.1063/1.4962366) (abstract)
A pressure-transferable coarse-grained potential for modeling the shock Hugoniot of polyethylene, V Agrawal and P Peralta and YY Li and J Oswald, JOURNAL OF CHEMICAL PHYSICS, 145, 104903 (2016). (DOI: 10.1063/1.4962255) (abstract)
Nanoscale Transformations in Metastable, Amorphous, Silicon-Rich Silica, A Mehonic and M Buckwell and L Montesi and MS Munde and D Gao and S Hudziak and RJ Chater and S Fearn and D McPhail and M Bosman and AL Shluger and AJ Kenyon, ADVANCED MATERIALS, 28, 7486-7493 (2016). (DOI: 10.1002/adma.201601208) (abstract)
Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni0.5Co0.5, Ni0.5Fe0.5, Ni0.8Fe0.2 and Ni0.8Cr0.2, SJ Zhao and GM Stocks and YW Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 24043-24056 (2016). (DOI: 10.1039/c6cp05161h) (abstract)
Wetting dynamics of a water nanodrop on graphene, JE Andrews and S Sinha and PW Chung and S Das, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 23482-23493 (2016). (DOI: 10.1039/c6cp01936f) (abstract)
Thermodynamic scaling of glassy dynamics and dynamic heterogeneities in metallic glass-forming liquid, YC Hu and BS Shang and PF Guan and Y Yang and HY Bai and WH Wang, JOURNAL OF CHEMICAL PHYSICS, 145, 104503 (2016). (DOI: 10.1063/1.4962324) (abstract)
Failure mechanism of monolayer graphene under hypervelocity impact of spherical projectile, K Xia and HF Zhan and DA Hu and YT Gu, SCIENTIFIC REPORTS, 6, 33139 (2016). (DOI: 10.1038/srep33139) (abstract)
Multiscale approach to equilibrating model polymer melts, C Svaneborg and HA Karimi-Varzaneh and N Hojdis and F Fleck and R Everaers, PHYSICAL REVIEW E, 94, 032502 (2016). (DOI: 10.1103/PhysRevE.94.032502) (abstract)
Tuning the Sawtooth Tensile Response and Toughness of Multiblock Copolymer Diamond Networks, C Nowak and FA Escobedo, MACROMOLECULES, 49, 6711-6721 (2016). (DOI: 10.1021/acs.macromol.6b00733) (abstract)
Molecular dynamics study on microstructures of diblock copolymer melts with soft potential and potential recovery, JH Ryu and HS Wee and WB Lee, PHYSICAL REVIEW E, 94, 032501 (2016). (DOI: 10.1103/PhysRevE.94.032501) (abstract)
Water imbibition into nonpolar nanotubes with extended topological defects, F Ramazani and F Ebrahimi, CHEMICAL PHYSICS, 476, 23-28 (2016). (DOI: 10.1016/j.chemphys.2016.07.015) (abstract)
Influence of the Nb growth surface on the allotropic Ti phase transformation in Nb/Ti/Nb nanolaminates, L Wan and XX Yu and G Thompson, APPLIED PHYSICS LETTERS, 109, 111602 (2016). (DOI: 10.1063/1.4962828) (abstract)
Triggering piezoelectricity directly by heat to produce alternating electric voltage, YY Liu and BL Li and WX Zhou and KQ Chen, APPLIED PHYSICS LETTERS, 109, 113107 (2016). (DOI: 10.1063/1.4962904) (abstract)
On the effect of vacancy defect on the mechanical properties of gallium nitride nanosheets, S Rouhi, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 30, 1650151 (2016). (DOI: 10.1142/S0217979216501514) (abstract)
Anharmonic and Quantum Fluctuations in Molecular Crystals: A First- Principles Study of the Stability of Paracetamol, M Rossi and P Gasparotto and M Ceriotti, PHYSICAL REVIEW LETTERS, 117, 115702 (2016). (DOI: 10.1103/PhysRevLett.117.115702) (abstract)
Terasonic Excitations in 2D Gold Nanoparticle Arrays in a Water Matrix as Revealed by Atomistic Simulations, D Bolmatov and M Zhernenkov and D Zav'yalov and YQ Cai and A Cunsolo, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 19896-19903 (2016). (DOI: 10.1021/acs.jpcc.6b08250) (abstract)
Facilitated Diffusion of Methane in Pores with a Higher Aromaticity, YL Hu and Q Zhang and MR Li and XL Pan and B Fang and W Zhuang and XW Han and XH Bao, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 19885-19889 (2016). (DOI: 10.1021/acs.jpcc.6b07500) (abstract)
Coarse-Grained Molecular Dynamics Study of the Curing and Properties of Highly Cross-Linked Epoxy Polymers, A Aramoon and TD Breitzman and C Woodward and JA El-Awady, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 9495-9505 (2016). (DOI: 10.1021/acs.jpcb.6b03809) (abstract)
Ultrathin Molecular-Layer-by-Layer Polyamide Membranes: Insights from Atomistic Molecular Simulations, TP Liyana-Arachchi and JF Sturnfield and CM Colina, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 9484-9494 (2016). (DOI: 10.1021/acs.jpcb.6b02801) (abstract)
Free-end adaptive nudged elastic band method for locating transition states in minimum energy path calculation, JY Zhang and HW Zhang and HF Ye and YG Zheng, JOURNAL OF CHEMICAL PHYSICS, 145, 094104 (2016). (DOI: 10.1063/1.4962019) (abstract)
Tailoring the properties of acetate-based ionic liquids using the tricyanomethanide anion, LF Lepre and J Szala-Bilnik and AAH Padua and M Traikia and RA Ando and MFC Gomes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 23285-23295 (2016). (DOI: 10.1039/c6cp04651g) (abstract)
Thermophysical properties of imidazolium tricyanomethanide ionic liquids: experiments and molecular simulation, LF Zubeir and MAA Rocha and N Vergadou and WMA Weggemans and LD Peristeras and PS Schulz and IG Economou and MC Kroon, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 23121-23138 (2016). (DOI: 10.1039/c6cp01943a) (abstract)
An experimental and theoretical study of the aggregate structure of calix6arenes in Langmuir films at the water/air interface, LS de Lara and EC Wrobel and M Lazzarotto and SR de Lazaro and A Camilo and K Wohnrath, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 22906-22913 (2016). (DOI: 10.1039/c6cp04565k) (abstract)
The role of surfaces, chemical interfaces, and disorder on plutonium incorporation in pyrochlores, R Perriot and PP Dholabhai and BP Uberuaga, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 22852-22863 (2016). (DOI: 10.1039/c6cp03543d) (abstract)
Photostability Can Be Significantly Modulated by Molecular Packing in Glasses, Y Qiu and LW Antony and JJ de Pablo and MD Ediger, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 11282-11289 (2016). (DOI: 10.1021/jacs.6b06372) (abstract)
Thermal stability of interface voids in Cu grain boundaries with molecular dynamic simulations, A Xydou and S Parviainen and M Aicheler and F Djurabekova, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 355303 (2016). (DOI: 10.1088/0022-3727/49/35/355303) (abstract)
Cold welding of gold nanoparticles on mica substrate: Self-adjustment and enhanced diffusion, SH Cha and Y Park and JW Han and K Kim and HS Kim and HL Jang and S Cho, SCIENTIFIC REPORTS, 6, 32951 (2016). (DOI: 10.1038/srep32951) (abstract)
Non-localized deformation in Cu-Zr multi-layer amorphous films under tension, C Zhong and H Zhang and QP Cao and XD Wang and DX Zhang and JW Hu and PK Liaw and JZ Jiang, JOURNAL OF ALLOYS AND COMPOUNDS, 678, 410-420 (2016). (DOI: 10.1016/j.jallcom.2016.03.305) (abstract)
Molecular dynamics simulation of effects of temperature and chirality on the mechanical properties of single-layer molybdenum disulfide, ML Li and YL Wan and JY Hu and WD Wang, ACTA PHYSICA SINICA, 65, 176201 (2016). (DOI: 10.7498/aps.65.176201) (abstract)
Hierarchical multiscale modeling of Polyvinyl Alcohol/Montmorillonite nanocomposites, WB Lawrimore and B Paliwal and MQ Chandler and KL Johnson and MF Horstemeyer, POLYMER, 99, 386-398 (2016). (DOI: 10.1016/j.polymer.2016.07.026) (abstract)
Molecular dynamics simulation study of a fracture of filler-filled polymer nanocomposites, K Hagita and H Morita and H Takano, POLYMER, 99, 368-375 (2016). (DOI: 10.1016/j.polymer.2016.07.030) (abstract)
Pore size tuning of poly(styrene-co-vinylbenzyl chloride-co- divinylbenzene) hypercrosslinked polymers: Insights from molecular simulations, G Kupgan and TP Liyana-Arachchi and CM Colina, POLYMER, 99, 173-184 (2016). (DOI: 10.1016/j.polymer.2016.07.002) (abstract)
Molecular dynamics simulation of a Gold nanodroplet in contact with graphene, J Davoodi and M Safaralizade and M Yarifard, MATERIALS LETTERS, 178, 205-207 (2016). (DOI: 10.1016/j.matlet.2016.05.013) (abstract)
Thermal conductivity and mechanical properties of nitrogenated holey graphene, B Mortazavi and O Rahaman and T Rabczuk and LFC Pereira, CARBON, 106, 1-8 (2016). (DOI: 10.1016/j.carbon.2016.05.009) (abstract)
MD simulation on nano-scale heat transfer mechanism of sub-cooled boiling on nano-structured surface, WR Wang and SH Huang and XS Luo, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 100, 276-286 (2016). (DOI: 10.1016/j.ijheatmasstransfer.2016.04.018) (abstract)
UO2 bicrystal phonon grain-boundary resistance by molecular dynamics and predictive models, WK Kim and JH Shim and M Kaviany, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 100, 243-249 (2016). (DOI: 10.1016/j.ijheatmasstransfer.2016.04.071) (abstract)
Solvent effects in the thermal decomposition reaction of ammonium carbamate: A computational molecular dynamics study of the relative solubilities of CO2 and NH3 in water, ethylene glycol, and their mixtures, EK Iskrenova and SS Patnaik, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 100, 224-230 (2016). (DOI: 10.1016/j.ijheatmasstransfer.2016.04.050) (abstract)
Structure and transport properties of the liquid Al80Cu20 alloy - A molecular dynamics study, ME Trybula, COMPUTATIONAL MATERIALS SCIENCE, 122, 341-352 (2016). (DOI: 10.1016/j.commatsci.2016.05.029) (abstract)
MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems, K Mathew and AK Singh and JJ Gabriel and K Choudhary and SB Sinnott and AV Davydov and F Tavazza and RG Hennig, COMPUTATIONAL MATERIALS SCIENCE, 122, 183-190 (2016). (DOI: 10.1016/j.commatsci.2016.05.020) (abstract)
Atomistic studies of hydrogen effects on grain boundary structure and deformation response in FCC Ni, B Kuhr and D Farkas and IM Robertson, COMPUTATIONAL MATERIALS SCIENCE, 122, 92-101 (2016). (DOI: 10.1016/j.commatsci.2016.05.014) (abstract)
Quantitative assessment of molecular dynamics-grown amorphous silicon and germanium films on silicon (111), P Kashammer and NI Borgardt and M Seibt and T Sinno, SURFACE SCIENCE, 651, 100-104 (2016). (DOI: 10.1016/j.susc.2016.04.002) (abstract)
Study of grain-level deformation and residual stresses in Ti-7Al under combined bending and tension using high energy diffraction microscopy (HEDM), K Chatterjee and A Venkataraman and T Garbaciak and J Rotella and MD Sangid and AJ Beaudoin and P Kenesei and JS Park and AL Pilchak, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 94-95, 35-49 (2016). (DOI: 10.1016/j.ijsolstr.2016.05.010) (abstract)
An integral equation and simulation study of hydrogen inclusions in a molecular crystal of short-capped nanotubes, E Lomba and C Bores and R Notario and V Sanchez-Gil, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 344006 (2016). (DOI: 10.1088/0953-8984/28/34/344006) (abstract)
Nonequilibrium Molecular Dynamics Investigation of the Reduction in Friction and Wear by Carbon Nanoparticles Between Iron Surfaces, JP Ewen and C Gattinoni and FM Thakkar and N Morgan and HA Spikes and D Dini, TRIBOLOGY LETTERS, 63, 38 (2016). (DOI: 10.1007/s11249-016-0722-7) (abstract)
Radius of Gyration, Mean Span, and Geometric Shrinking Factors of Bridged Polycyclic Ring Polymers, LJ Zhu and XY Wang and JF Li and YW Wang, MACROMOLECULAR THEORY AND SIMULATIONS, 25, 482-496 (2016). (DOI: 10.1002/mats.201600033) (abstract)
Time-, stress-, and temperature-dependent deformation in nanostructured copper: Creep tests and simulations, XS Yang and YJ Wang and HR Zhai and GY Wang and YJ Su and LH Dai and S Ogata and TY Zhang, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 94, 191-206 (2016). (DOI: 10.1016/j.jmps.2016.04.021) (abstract)
Molecular Dynamics Simulations of Hydration Effects on Solvation, Diffusivity, and Permeability in Chitosan/Chitin Films, MT McDonnell and DA Greeley and KM Kit and DJ Keffer, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 8997-9010 (2016). (DOI: 10.1021/acs.jpcb.6b05999) (abstract)
Study on the anisotropic response of condensed-phase RDX under repeated stress wave loading via ReaxFF molecular dynamics simulation, N Wang and JH Peng and AM Pang and JJ Hu and TS He, JOURNAL OF MOLECULAR MODELING, 22, 229 (2016). (DOI: 10.1007/s00894-016-3093-y) (abstract)
Compression behavior of simply-supported and fully embedded monolayer graphene: Theory and experiment, EN Koukaras and C Androulidakis and G Anagnostopoulos and K Papagelis and C Galiotis, EXTREME MECHANICS LETTERS, 8, 191-200 (2016). (DOI: 10.1016/j.eml.2016.03.016) (abstract)
Nanoindentation study of cementite size and temperature effects in nanocomposite pearlite: A molecular dynamics simulation, H Ghaffarian and AK Taheri and S Ryu and K Kang, CURRENT APPLIED PHYSICS, 16, 1015-1025 (2016). (DOI: 10.1016/j.cap.2016.05.024) (abstract)
Formation of {1 1 (2)over-bar 1} twins from I-1-type stacking faults in Mg: A molecular dynamics study, K Matsubara and H Kimizuka and S Ogata, COMPUTATIONAL MATERIALS SCIENCE, 122, 314-321 (2016). (DOI: 10.1016/j.commatsci.2016.05.033) (abstract)
Mechanical properties of CdZnTe nanowires under uniaxial stretching and compression: A molecular dynamics simulation study, M Kurban and S Erkoc, COMPUTATIONAL MATERIALS SCIENCE, 122, 295-300 (2016). (DOI: 10.1016/j.commatsci.2016.05.041) (abstract)
Investigating thermal conductivities of functionalized graphene and graphene/epoxy nanocomposites, TY Wang and JL Tsai, COMPUTATIONAL MATERIALS SCIENCE, 122, 272-280 (2016). (DOI: 10.1016/j.commatsci.2016.05.039) (abstract)
Influence of external load on the frictional characteristics of rotary model using a molecular dynamics approach, WJ Shi and XH Luo and ZT Zhang and YS Liu and WL Lu, COMPUTATIONAL MATERIALS SCIENCE, 122, 201-209 (2016). (DOI: 10.1016/j.commatsci.2016.05.031) (abstract)
Self-densified microstructure and enhanced properties of carbon nanotube fiber by infiltrating polymer, X Liu and QS Yang and XQ He and KM Liew, CARBON, 106, 188-194 (2016). (DOI: 10.1016/j.carbon.2016.05.033) (abstract)
Strengthening mechanism of super-hard nanoscale Cu/Al multilayers with negative enthalpy of mixing, Q Zhou and S Li and P Huang and KW Xu and F Wang and TJ Lu, APL MATERIALS, 4, 096102 (2016). (DOI: 10.1063/1.4962146) (abstract)
Intercomparison of 3D pore-scale flow and solute transport simulation methods, XF Yang and Y Mehmani and WA Perkins and A Pasquali and M Schonherr and K Kim and M Perego and ML Parks and N Trask and MT Balhoff and MC Richmond and M Geier and M Krafczyk and LS Luo and AM Tartakovsky and TD Scheibe, ADVANCES IN WATER RESOURCES, 95, 176-189 (2016). (DOI: 10.1016/j.advwatres.2015.09.015) (abstract)
Distinctive in-Plane Cleavage Behaviors of Two-Dimensional Layered Materials, Y Guo and CR Liu and QF Yin and CR Wei and SH Lin and TB Hoffman and YD Zhao and JH Edgar and Q Chen and SP Lau and JF Dai and HM Yao and HSP Wong and Y Chai, ACS NANO, 10, 8980-8988 (2016). (DOI: 10.1021/acsnano.6b05063) (abstract)
Confined, Oriented, and Electrically Anisotropic Graphene Wrinkles on Bacteria, SK Deng and EL Gao and YL Wang and S Sen and ST Sreenivasan and S Behura and P Kral and ZP Xu and V Berry, ACS NANO, 10, 8403-8412 (2016). (DOI: 10.1021/acsnano.6b03214) (abstract)
Discrete element method study of fuel relocation and dispersal during loss-of-coolant accidents, K Govers and M Verwerft, JOURNAL OF NUCLEAR MATERIALS, 478, 322-332 (2016). (DOI: 10.1016/j.jnucmat.2016.05.031) (abstract)
Atomistic simulations of the formation of < c >-component dislocation loops in alpha-zirconium, C Dai and L Balogh and ZW Yao and MR Daymond, JOURNAL OF NUCLEAR MATERIALS, 478, 125-134 (2016). (DOI: 10.1016/j.jnucmat.2016.06.002) (abstract)
Investigation of concentration-dependence of thermodynamic properties of lanthanum, yttrium, scandium and terbium in eutectic LiCl-KCl molten salt, YF Wang and WT Zhou and JS Zhang, JOURNAL OF NUCLEAR MATERIALS, 478, 61-73 (2016). (DOI: 10.1016/j.jnucmat.2016.05.043) (abstract)
Molecular dynamics simulations of amorphous silica surface properties with truncated Coulomb interactions, W Goncalves and J Morthomas and P Chantrenne and M Perez and G Foray and CL Martin, JOURNAL OF NON- CRYSTALLINE SOLIDS, 447, 1-8 (2016). (DOI: 10.1016/j.jnoncrysol.2016.05.024) (abstract)
CO2 Cluster Ion Beam, an Alternative Projectile for Secondary Ion Mass Spectrometry, H Tian and D Maciazek and Z Postawa and BJ Garrison and N Winograd, JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 27, 1476-1482 (2016). (DOI: 10.1007/s13361-016-1423-z) (abstract)
Elastic and thermal expansion asymmetry in dense molecular materials, JA Burg and RH Dauskardt, NATURE MATERIALS, 15, 974-980 (2016). (DOI: 10.1038/NMAT4674) (abstract)
Solvation of C-60 Fullerene and C60F48 Fluorinated Fullerene in Molecular and Ionic Liquids, J Szala-Bilnik and MFC Gomes and AAH Padua, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 19396-19408 (2016). (DOI: 10.1021/acs.jpcc.6b05140) (abstract)
Effect of electric charging on the velocity of water flow in CNT, HR Abbasi and SMH Karimian, JOURNAL OF MOLECULAR MODELING, 22, 198 (2016). (DOI: 10.1007/s00894-016-3071-4) (abstract)
Application of peridynamic stress intensity factors to dynamic fracture initiation and propagation, R Panchadhara and PA Gordon, INTERNATIONAL JOURNAL OF FRACTURE, 201, 81-96 (2016). (DOI: 10.1007/s10704-016-0124-8) (abstract)
Exploring the micro-mechanics of triaxial instability in granular materials, JCL Perez and CY Kwok and C O'Sullivan and X Huang and KJ Hanley, GEOTECHNIQUE, 66, 725-740 (2016). (DOI: 10.1680/jgeot.15.P.206) (abstract)
Atomistic investigation of the influence of hydrogen on dislocation nucleation during nanoindentation in Ni and Pd, X Zhou and B Ouyang and WA Curtin and J Song, ACTA MATERIALIA, 116, 364-369 (2016). (DOI: 10.1016/j.actamat.2016.06.061) (abstract)
The effect of alloying nickel with iron on the supersonic ballistic stage of high energy displacement cascades, LK Beland and YN Osetsky and RE Stoller, ACTA MATERIALIA, 116, 136-142 (2016). (DOI: 10.1016/j.actamat.2016.06.031) (abstract)
First-principles simulation of oxygen vacancy migration in HfOx, CeOx, and at their interfaces for applications in resistive random-access memories, AA Bhatti and CC Hsieh and A Roy and LF Register and SK Banerjee, JOURNAL OF COMPUTATIONAL ELECTRONICS, 15, 741-748 (2016). (DOI: 10.1007/s10825-016-0847-9) (abstract)
Molecular dynamics simulation of seawater reverse osmosis desalination using carbon nanotube membranes, YM Kim and H Ebro and JH Kim, DESALINATION AND WATER TREATMENT, 57, 20169-20176 (2016). (DOI: 10.1080/19443994.2015.1112982) (abstract)
Effects of physical boundary conditions on the transverse vibration of single-layer graphene sheets, S Sadeghzadeh and MM Khatibi, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 122 (2016). (DOI: 10.1007/s00339-016-0337-8) (abstract)
Heterogeneous dynamics during yielding of glasses: Effect of aging, GP Shrivastav and P Chaudhuri and J Horbach, JOURNAL OF RHEOLOGY, 60, 835-847 (2016). (DOI: 10.1122/1.4959967) (abstract)
Defect silicene and graphene as applied to the anode of lithium-ion batteries: Numerical experiment, AE Galashev and OR Rakhmanova and YP Zaikov, PHYSICS OF THE SOLID STATE, 58, 1850-1857 (2016). (DOI: 10.1134/S1063783416090146) (abstract)
Microscopic mechanisms of diffusion of higher alkanes, ND Kondratyuk and GE Norman and VV Stegailov, POLYMER SCIENCE SERIES A, 58, 825-836 (2016). (DOI: 10.1134/S0965545X16050072) (abstract)
Temperature gradient-induced fluid pumping inside a single-wall carbon nanotube: A non-equilibrium molecular dynamics study, F Faraji and A Rajabpour, PHYSICS OF FLUIDS, 28, 092004 (2016). (DOI: 10.1063/1.4962308) (abstract)
Helix-like structure formation of a semi-flexible chain confined in a cylinder channel, XH Wen and TY Sun and WB Zhang and CH Lam and LX Zhang and HP Zang, CHINESE PHYSICS B, 25, 093601 (2016). (DOI: 10.1088/1674-1056/25/9/093601) (abstract)
A molecular dynamics investigation into the size-dependent buckling behavior of a novel three-dimensional metallic carbon nanostructure (T6), R Ansari and S Ajori and R Hassani, SUPERLATTICES AND MICROSTRUCTURES, 97, 125-131 (2016). (DOI: 10.1016/j.spmi.2016.06.012) (abstract)
Tailoring the Static and Dynamic Mechanical Properties of Tri-Block Copolymers through Molecular Dynamics Simulation, ZJ Zheng and HJ Liu and JX Shen and J Liu and YP Wu and LQ Zhang, POLYMERS, 8, 335 (2016). (DOI: 10.3390/polym8090335) (abstract)
Intercalated water layers promote thermal dissipation at bio-nano interfaces, YL Wang and Z Qin and MJ Buehler and ZP Xu, NATURE COMMUNICATIONS, 7, 12854 (2016). (DOI: 10.1038/ncomms12854) (abstract)
Anisotropic compressive response of Stone-Thrower-Wales defects in graphene: A molecular dynamics study, G Rajasekaran and A Parashar, MATERIALS RESEARCH EXPRESS, 3, 095015 (2016). (DOI: 10.1088/2053-1591/3/9/095015) (abstract)
Geometric aspects of shear jamming induced by deformation of frictionless sphere packings, HA Vinutha and S Sastry, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 094002 (2016). (DOI: 10.1088/1742-5468/2016/09/094002) (abstract)
Open source molecular modeling, S Pirhadi and J Sunseri and DR Koes, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 69, 127-143 (2016). (DOI: 10.1016/j.jmgm.2016.07.008) (abstract)
Thermodynamics, self-diffusion, and structure of liquid NaAlSi3O8 to 30 GPa by classical molecular dynamics simulations, RT Neilson and FJ Spera and MS Ghiorso, AMERICAN MINERALOGIST, 101, 2029-2040 (2016). (DOI: 10.2138/am-2016-5486) (abstract)
Revised Atomistic Models of the Crystal Structure of C-S-H with high C/S Ratio, G Kovacevic and L Nicoleau and A Nonat and V Veryazov, ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 230, 1411-1424 (2016). (DOI: 10.1515/zpch-2015-0718) (abstract)
Effect of Strain Field on Threshold Displacement Energy of Tungsten Studied by Molecular Dynamics Simulation, D Wang and N Gao and W Setyawan and RJ Kurtz and ZG Wang and X Gao and WH He and LL Pang, CHINESE PHYSICS LETTERS, 33, 096102 (2016). (DOI: 10.1088/0256-307X/33/9/096102) (abstract)
Diffusion of CO2/CH4 confined in narrow carbon nanotube bundles, W Cao and GM Tow and LH Lu and LL Huang and XH Lu, MOLECULAR PHYSICS, 114, 2530-2540 (2016). (DOI: 10.1080/00268976.2016.1177665) (abstract)
Cavity correlation and bridge functions at high density and near the critical point: a test of second-order Percus-Yevick theory, AR Saeger and JK Johnson and WG Chapman and D Henderson, MOLECULAR PHYSICS, 114, 2516-2522 (2016). (DOI: 10.1080/00268976.2016.1177662) (abstract)
Probing local structure in glass by the application of shear, NB Weingartner and Z Nussinov, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 094001 (2016). (DOI: 10.1088/1742-5468/2016/09/094001) (abstract)
Potential tuning in the S-W system. (i) Bringing T-c,T- 2 to ambient pressure, and (ii) colliding T-c,T- 2 with the liquid-vapor spinodal, CA Angell and V Kapko, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 094004 (2016). (DOI: 10.1088/1742-5468/2016/09/094004) (abstract)
A Study of Hierarchical Biological Composite Structures Via a Coarse- Grained Molecular Dynamics Simulation Approach, L Gao and GH Nie and T Zhang, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 8, 1650084 (2016). (DOI: 10.1142/S1758825116500848) (abstract)
Crack healing in nanocrystalline palladium, GQ Xu and MJ Demkowicz, EXTREME MECHANICS LETTERS, 8, 208-212 (2016). (DOI: 10.1016/j.eml.2016.03.011) (abstract)
A new form of pseudo-elasticity in small-scale nanotwinned gold, C Deng and F Sansoz, EXTREME MECHANICS LETTERS, 8, 201-207 (2016). (DOI: 10.1016/j.eml.2015.12.004) (abstract)
Uniform tensile elongation in Au-Si core-shell nanowires, J Godet and C Furgeaud and L Pizzagalli and MJ Demkowicz, EXTREME MECHANICS LETTERS, 8, 151-159 (2016). (DOI: 10.1016/j.eml.2016.03.023) (abstract)
Computational investigation of shear driven mechanophore activation at interfaces, MS Manivannan and MN Silberstein, EXTREME MECHANICS LETTERS, 8, 6-12 (2016). (DOI: 10.1016/j.eml.2015.10.003) (abstract)
Probing C-84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics, MS Ho and CP Huang and JH Tsai and CF Chou and WJ Lee, JOVE-JOURNAL OF VISUALIZED EXPERIMENTS, e54235 (2016). (DOI: 10.3791/54235) (abstract)
Size- and temperature-dependent Young's modulus and size-dependent thermal expansion coefficient of thin films, XY Zhou and BL Huang and TY Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 21508-21517 (2016). (DOI: 10.1039/c6cp03294j) (abstract)
Edge effects in vertically-oriented graphene based electric double- layer capacitors, HC Yang and JY Yang and Z Bo and S Zhang and JH Yan and KF Cen, JOURNAL OF POWER SOURCES, 324, 309-316 (2016). (DOI: 10.1016/j.jpowsour.2016.05.072) (abstract)
In Situ and Ex Situ TEM Study of Lithiation Behaviours of Porous Silicon Nanostructures, CF Shen and MY Ge and LL Luo and X Fang and YH Liu and AY Zhang and JP Rong and CM Wang and CW Zhou, SCIENTIFIC REPORTS, 6, 31334 (2016). (DOI: 10.1038/srep31334) (abstract)
Size-dependent concentrations of thermal vacancies in solid films, PP Gao and Q Wu and X Li and HX Ma and H Zhang and AA Volinsky and LJ Qiao and YJ Su, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 22661-22667 (2016). (DOI: 10.1039/c6cp03419e) (abstract)
Rotation measurements of a thermally driven rotary nanomotor with a spring wing, K Cai and JZ Yu and LN Liu and J Shi and QH Qin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 22478-22486 (2016). (DOI: 10.1039/c6cp04359c) (abstract)
AB-stacked square-like bilayer ice in graphene nanocapillaries, YB Zhu and FC Wang and J Bai and XC Zeng and HA Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 22039-22046 (2016). (DOI: 10.1039/c6cp03061k) (abstract)
A molecular mechanical model for N-heterocyclic carbenes, S Gehrke and O Holloczki, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 22070-22080 (2016). (DOI: 10.1039/c6cp02624a) (abstract)
Knockout driven reactions in complex molecules and their clusters, M Gatchell and H Zettergren, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 49, 162001 (2016). (DOI: 10.1088/0953-4075/49/16/162001) (abstract)
Molecular simulation of CO chemisorption on Co(0001) in presence of supercritical fluid solvent: A potential of mean force study, A Asiaee and KM Benjamin, JOURNAL OF CHEMICAL PHYSICS, 145, 084506 (2016). (DOI: 10.1063/1.4953171) (abstract)
Computer simulations of randomly branching polymers: annealed versus quenched branching structures, A Rosa and R Everaers, JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 49, 345001 (2016). (DOI: 10.1088/1751-8113/49/34/345001) (abstract)
Unified slip boundary condition for fluid flows, JJ Thalakkottor and K Mohseni, PHYSICAL REVIEW E, 94, 023113 (2016). (DOI: 10.1103/PhysRevE.94.023113) (abstract)
Strain-rate dependence of ramp-wave evolution and strength in tantalum, JMD Lane and SM Foiles and H Lim and JL Brown, PHYSICAL REVIEW B, 94, 064301 (2016). (DOI: 10.1103/PhysRevB.94.064301) (abstract)
Optimization of Analytical Potentials for Coarse-Grained Biopolymer Models, P Mereghetti and G Maccari and GLB Spampinato and V Tozzini, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 8571-8579 (2016). (DOI: 10.1021/acs.jpcb.6b02555) (abstract)
A quantum-mechanics molecular-mechanics scheme for extended systems, D Hunt and VM Sanchez and DA Scherlis, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 335201 (2016). (DOI: 10.1088/0953-8984/28/33/335201) (abstract)
Lubricity of gold nanocrystals on graphene measured using quartz crystal microbalance, MS Lodge and C Tang and BT Blue and WA Hubbard and A Martini and BD Dawson and M Ishigami, SCIENTIFIC REPORTS, 6, 31837 (2016). (DOI: 10.1038/srep31837) (abstract)
Simple and Flexible Model for Laser-Driven Antibody-Gold Surface Interactions: Functionalization and Sensing, B Della Ventura and A Ambrosio and A Fierro and R Funari and F Gesuele and P Maddalena and D Mayer and MP Ciamarra and R Velotta and C Altucci, ACS APPLIED MATERIALS & INTERFACES, 8, 21762-21769 (2016). (DOI: 10.1021/acsami.6b04449) (abstract)
Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion, SMJ Rogge and J Wieme and L Vanduyfhuys and S Vandenbrande and G Maurin and T Verstraelen and M Waroquier and V Van Speybroeck, CHEMISTRY OF MATERIALS, 28, 5721-5732 (2016). (DOI: 10.1021/acs.chemmater.6b01956) (abstract)
The Conformation of Interfacially Adsorbed Ranaspumin-2 Is an Arrested State on the Unfolding Pathway, RJ Morris and GB Brandani and V Desai and BO Smith and M Schor and CE MacPhee, BIOPHYSICAL JOURNAL, 111, 732-742 (2016). (DOI: 10.1016/j.bpj.2016.06.006) (abstract)
Impact of the Nature of the Side-Chains on the Polymer-Fullerene Packing in the Mixed Regions of Bulk Heterojunction Solar Cells, T Wang and MK Ravva and JL Bredas, ADVANCED FUNCTIONAL MATERIALS, 26, 5913-5921 (2016). (DOI: 10.1002/adfm.201601134) (abstract)
Fast, vacancy-free climb of prismatic dislocation loops in bcc metals, TD Swinburne and K Arakawa and H Mori and H Yasuda and M Isshiki and K Mimura and M Uchikoshi and SL Dudarev, SCIENTIFIC REPORTS, 6, 30596 (2016). (DOI: 10.1038/srep30596) (abstract)
Influence of Morphology on the Mechanical Properties of Polymer Nanocomposites Filled with Uniform or Patchy Nanoparticles, L Wang and ZJ Zheng and T Davris and FZ Li and J Liu and YP Wu and LQ Zhang and AV Lyulin, LANGMUIR, 32, 8473-8483 (2016). (DOI: 10.1021/acs.langmuir.6b01049) (abstract)
Investigating the Structure of Multicomponent Gel-Phase Lipid Bilayers, R Hartkamp and TC Moore and CR Iacovella and MA Thompson and PA Bulsara and DJ Moore and C McCabe, BIOPHYSICAL JOURNAL, 111, 813-823 (2016). (DOI: 10.1016/j.bpj.2016.07.016) (abstract)
A Comparison of the Elastic Properties of Graphene- and Fullerene- Reinforced Polymer Composites: The Role of Filler Morphology and Size, CT Lu and A Weerasinghe and D Maroudas and A Ramasubramaniam, SCIENTIFIC REPORTS, 6, 31735 (2016). (DOI: 10.1038/srep31735) (abstract)
Noble-metal intercalation process leading to a protected adatom in a graphene hollow site, MN Nair and M Cranney and T Jiang and S Hajjar- Garreau and D Aubel and F Vonau and A Florentin and E Denys and ML Bocquet and L Simon, PHYSICAL REVIEW B, 94, 075427 (2016). (DOI: 10.1103/PhysRevB.94.075427) (abstract)
Atomic investigation on reversible lithium storage in amorphous silicon oxycarbide as a high power anode material, NB Liao and BR Zheng and M Zhang and W Xue, JOURNAL OF MATERIALS CHEMISTRY A, 4, 12328-12333 (2016). (DOI: 10.1039/c6ta04729g) (abstract)
System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers, OA Moultos and Y Zhang and IN Tsimpanogiannis and IG Economou and EJ Maginn, JOURNAL OF CHEMICAL PHYSICS, 145, 074109 (2016). (DOI: 10.1063/1.4960776) (abstract)
Simulation of self-assembly of polyzwitterions into vesicles, JP Mahalik and M Muthukumar, JOURNAL OF CHEMICAL PHYSICS, 145, 074907 (2016). (DOI: 10.1063/1.4960774) (abstract)
On the formation of equilibrium gels via a macroscopic bond limitation, BA Lindquist and RB Jadrich and DJ Milliron and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 145, 074906 (2016). (DOI: 10.1063/1.4960773) (abstract)
Nucleation and structural growth of cluster crystals, C Leitold and C Dellago, JOURNAL OF CHEMICAL PHYSICS, 145, 074504 (2016). (DOI: 10.1063/1.4960958) (abstract)
A multiscale transport model for Lennard-Jones binary mixtures based on interfacial friction, R Bhadauria and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 145, 074115 (2016). (DOI: 10.1063/1.4961226) (abstract)
Late stages of high rate tension of aluminum melt: Molecular dynamic simulation, PN Mayer and AE Mayer, JOURNAL OF APPLIED PHYSICS, 120, 075901 (2016). (DOI: 10.1063/1.4959819) (abstract)
Evaluation of ReaxFF-lg force fields for use in molecular dynamics simulations of sucrose, NS Weingarten and BM Rice, THEORETICAL CHEMISTRY ACCOUNTS, 135, 227 (2016). (DOI: 10.1007/s00214-016-1973-y) (abstract)
Block Copolymer Controlled Nanoparticle Self-assembly, SY Ma and R Wang, ACTA POLYMERICA SINICA, 1030-1041 (2016). (DOI: 10.11777/j.issn1000-3304.2016.16082) (abstract)
Mechanical behaviors and molecular deformation mechanisms of polymers under high speed shock compression: A molecular dynamics simulation study, F Xie and ZX Lu and ZY Yang and WJ Hu and ZS Yuan, POLYMER, 98, 294-304 (2016). (DOI: 10.1016/j.polymer.2016.06.047) (abstract)
A reactive coarse-grained model for polydisperse polymers, BH Deng and YF Shi, POLYMER, 98, 88-99 (2016). (DOI: 10.1016/j.polymer.2016.06.018) (abstract)
Interfacial adhesion behavior of polyimides on silica glass: A molecular dynamics study, K Min and Y Kim and S Goyal and SH Lee and M McKenzie and H Park and ES Savoy and AR Rammohan and JC Mauro and H Kim and K Chae and HS Lee and J Shin and E Cho, POLYMER, 98, 1-10 (2016). (DOI: 10.1016/j.polymer.2016.06.017) (abstract)
The structure of brushes made of dendrimers: Recent advances, CW Li and H Merlitz and CX Wu and JU Sommer, POLYMER, 98, 437-447 (2016). (DOI: 10.1016/j.polymer.2016.03.018) (abstract)
Microscopic origin and macroscopic implications of lane formation in mixtures of oppositely driven particles, K Klymko and PL Geissler and S Whitelam, PHYSICAL REVIEW E, 94, 022608 (2016). (DOI: 10.1103/PhysRevE.94.022608) (abstract)
Investigation of deformation mechanisms of staggered nanocomposites using molecular dynamics, S Mathiazhagan and S Anup, PHYSICS LETTERS A, 380, 2849-2853 (2016). (DOI: 10.1016/j.physleta.2016.06.046) (abstract)
Formation of Two-Dimensional Crystals with Square Lattice Structure from the Liquid State, VV Hoang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 18340-18347 (2016). (DOI: 10.1021/acs.jpcc.6b06704) (abstract)
Solvation Structure and Concentration in Glyme-Based Sodium Electrolytes: A Combined Spectroscopic and Computational Study, J Wahlers and KD Fulfer and DP Harding and DG Kuroda and R Kumar and R Jorn, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17949-17959 (2016). (DOI: 10.1021/acs.jpcc.6b06160) (abstract)
Charge Dynamics at Heterojunction between Face-on/Edge-on PCPDTBT and PCBM Bilayer: Interplay of Donor/Acceptor Distance and Local Charge Carrier Mobility, Y Shimata and M Ide and M Tashiro and M Katouda and Y Imamura and A Saeki, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17887-17897 (2016). (DOI: 10.1021/acs.jpcc.6b04827) (abstract)
Structure, Energetics, and Dynamics of Screw Dislocations in Even n-Alkane Crystals, IA Olson and AG Shtukenberg and G Hakobyan and AL Rohl and P Raiteri and MD Ward and B Kahr, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 3112-3117 (2016). (DOI: 10.1021/acs.jpclett.6b01459) (abstract)
Atomic and global mechanical properties of systems described by the Stillinger-Weber potential, E Voyiatzis and MC Bohm, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 325201 (2016). (DOI: 10.1088/0953-8984/28/32/325201) (abstract)
Multiscale Molecular Simulation of Solution Processing of SMDPPEH: PCBM Small-Molecule Organic Solar Cells, CK Lee and CW Pao, ACS APPLIED MATERIALS & INTERFACES, 8, 20691-20700 (2016). (DOI: 10.1021/acsami.6b05027) (abstract)
Strong, Twist-Stable Carbon Nanotube Yarns and Muscles by Tension Annealing at Extreme Temperatures, JT Di and SL Fang and FA Moura and DS Galvao and J Bykova and A Aliev and MJ de Andrade and X Lepro and N Li and C Haines and R Ovalle-Robles and D Qian and RH Baughman, ADVANCED MATERIALS, 28, 6598-+ (2016). (DOI: 10.1002/adma.201600628) (abstract)
Activity-assisted self-assembly of colloidal particles, SA Mallory and A Cacciuto, PHYSICAL REVIEW E, 94, 022607 (2016). (DOI: 10.1103/PhysRevE.94.022607) (abstract)
Effect of Surface Chemistry on Water Interaction with Cu(111), AC Antony and T Liang and SA Akhade and MJ Janik and SR Phillpot and SB Sinnott, LANGMUIR, 32, 8061-8070 (2016). (DOI: 10.1021/acs.langmuir.6b01974) (abstract)
A W-Ne interatomic potential for simulation of neon implantation in tungsten, M Backman and N Juslin and GY Huang and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 477, 37-41 (2016). (DOI: 10.1016/j.jnucmat.2016.05.002) (abstract)
Thermo-kinetic mechanisms for grain boundary structure multiplicity, thermal instability and defect interactions, NJ Burbery and R Das and WG Ferguson, MATERIALS CHEMISTRY AND PHYSICS, 179, 254-265 (2016). (DOI: 10.1016/j.matchemphys.2016.05.037) (abstract)
Dislocation-mediated plasticity in silicon during nanometric cutting: A molecular dynamics simulation study, SZ Chavoshi and SZ Xu and XC Luo, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 51, 60-70 (2016). (DOI: 10.1016/j.mssp.2016.05.003) (abstract)
Anisotropic Self-Assembly and Gelation in Aqueous Methylcellulose- Theory and Modeling, VV Ginzburg and RL Sammler and WJ Huang and RG Larson, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 54, 1624-1636 (2016). (DOI: 10.1002/polb.24065) (abstract)
Crack initiation in metallic glasses under nanoindentation, YJ Yang and J Luo and LP Huang and GL Hu and KD Vargheese and YF Shi and JC Mauro, ACTA MATERIALIA, 115, 413-422 (2016). (DOI: 10.1016/j.actamat.2016.06.001) (abstract)
Phonon scattering during dislocation motion inducing stress-drop in cubic metals, S Kim and DT Ho and K Kang and SY Kim, ACTA MATERIALIA, 115, 143-154 (2016). (DOI: 10.1016/j.actamat.2016.05.053) (abstract)
Twin boundary activated alpha -> omega phase transformation in titanium under shock compression, HX Zong and XD Ding and T Lookman and J Sun, ACTA MATERIALIA, 115, 1-9 (2016). (DOI: 10.1016/j.actamat.2016.05.037) (abstract)
Finite element creep prediction of polymeric voided composites with 3D statistical-based equivalent microstructure reconstruction, F Al Jahwari and HE Naguib, COMPOSITES PART B-ENGINEERING, 99, 416-424 (2016). (DOI: 10.1016/j.compositesb.2016.06.042) (abstract)
Nonaffine displacements and the nonlinear response of a strained amorphous solid, S Saw and S Abraham and P Harrowell, PHYSICAL REVIEW E, 94, 022606 (2016). (DOI: 10.1103/PhysRevE.94.022606) (abstract)
Simulating confined particles with a flat density profile, A Korolkovas, PHYSICAL REVIEW E, 94, 021302 (2016). (DOI: 10.1103/PhysRevE.94.021302) (abstract)
Sintering phenomena and mechanical strength of nickel based materials in direct metal laser sintering process-a molecular dynamics study, Y Zhang and J Zhang, JOURNAL OF MATERIALS RESEARCH, 31, 2233-2243 (2016). (DOI: 10.1557/jmr.2016.230) (abstract)
Precise control of polymer coated nanopores by nanoparticle additives: Insights from computational modeling, AE Nasrabad and D Jasnow and A Zilman and RD Coalson, JOURNAL OF CHEMICAL PHYSICS, 145, 064901 (2016). (DOI: 10.1063/1.4955191) (abstract)
Fluids with competing interactions. I. Decoding the structure factor to detect and characterize self-limited clustering, JA Bollinger and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 145, 064902 (2016). (DOI: 10.1063/1.4960338) (abstract)
Fluids with competing interactions. II.Validating a free energy model for equilibrium cluster size, JA Bollinger and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 145, 064903 (2016). (DOI: 10.1063/1.4960339) (abstract)
The fracture behaviors of monolayer phosphorene with grain boundaries under tension: a molecular dynamics study, YY Guo and C Qiao and AH Wang and JP Zhang and SY Wang and WS Su and Y Jia, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 20562-20570 (2016). (DOI: 10.1039/c6cp03655d) (abstract)
Dislocation mechanism of void growth at twin boundary of nanotwinned nickel based on molecular dynamics simulation, YQ Zhang and SY Jiang and XM Zhu and YA Zhao, PHYSICS LETTERS A, 380, 2757-2761 (2016). (DOI: 10.1016/j.physleta.2016.06.044) (abstract)
Nonaffine rearrangements of atoms in deformed and quiescent binary glasses, NV Priezjev, PHYSICAL REVIEW E, 94, 023004 (2016). (DOI: 10.1103/PhysRevE.94.023004) (abstract)
The effects of shear and particle shape on the physical adsorption of polyvinyl pyrrolidone on carbon nanoparticles, MD Vo and DV Papavassiliou, NANOTECHNOLOGY, 27, 325709 (2016). (DOI: 10.1088/0957-4484/27/32/325709) (abstract)
Single-layer MoS2 nanopores as nanopower generators, JD Feng and M Graf and K Liu and D Ovchinnikov and D Dumcenco and M Heiranian and V Nandigana and NR Aluru and A Kis and A Radenovic, NATURE, 536, 197-+ (2016). (DOI: 10.1038/nature18593) (abstract)
Development of a Modified Embedded Atom Force Field for Zirconium Nitride Using Multi-Objective Evolutionary Optimization, B Narayanan and K Sasikumar and ZG Mei and A Kinaci and FG Sen and MJ Davis and SK Gray and MKY Chan and SKRS Sankaranarayanan, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17475-17483 (2016). (DOI: 10.1021/acs.jpcc.6b05296) (abstract)
Extended asymmetric hot region formation due to shockwave interactions following void collapse in shocked high explosive, TR Shan and RR Wixom and AP Thompson, PHYSICAL REVIEW B, 94, 054308 (2016). (DOI: 10.1103/PhysRevB.94.054308) (abstract)
Computation of the lattice Green function for a dislocation, AMZ Tan and DR Trinkle, PHYSICAL REVIEW E, 94, 023308 (2016). (DOI: 10.1103/PhysRevE.94.023308) (abstract)
Quantum Nuclear Effects in Stishovite Crystallization in Shock- Compressed Fused Silica, Y Shen and EJ Reed, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17759-17766 (2016). (DOI: 10.1021/acs.jpcc.6b05083) (abstract)
Anisotropic Relaxation of Idealized Hot Spots in Crystalline 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB), MP Kroonblawd and TD Sewell, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17214-17223 (2016). (DOI: 10.1021/acs.jpcc.6b04749) (abstract)
Geometrical Effects on Sintering Dynamics of Cu-Ag Core-Shell Nanoparticles, JQ Wang and SH Shin and AM Hu, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17791-17800 (2016). (DOI: 10.1021/acs.jpcc.6b05515) (abstract)
Response of Methylammonium Lead Iodide to External Stimuli and Caloric Effects from Molecular Dynamics Simulations, S Liu and RE Cohen, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17274-17281 (2016). (DOI: 10.1021/acs.jpcc.6b06416) (abstract)
Multiscale approach to modeling intrinsic dissipation in solids, K Kunal and NR Aluru, PHYSICAL REVIEW B, 94, 064103 (2016). (DOI: 10.1103/PhysRevB.94.064103) (abstract)
Cotrapping different species in ion traps using multiple radio frequencies, D Trypogeorgos and CJ Foot, PHYSICAL REVIEW A, 94, 023609 (2016). (DOI: 10.1103/PhysRevA.94.023609) (abstract)
Long-range interatomic forces can minimize heat transfer: From slowdown of longitudinal optical phonons to thermal conductivity minimum, HX Han and L Feng and SY Xiong and T Shiga and J Shiomi and S Volz and YA Kosevich, PHYSICAL REVIEW B, 94, 054306 (2016). (DOI: 10.1103/PhysRevB.94.054306) (abstract)
Atomistic Simulation of the Structure and Mechanics of a Semicrystalline Polyether, N Lempesis and PJ in 't Veld and GC Rutledge, MACROMOLECULES, 49, 5714-5726 (2016). (DOI: 10.1021/acs.macromol.6b00555) (abstract)
Molecular Dynamics Simulations of Glycerol Monooleate Confined between Mica Surfaces, JL Bradley-Shaw and PJ Camp and PJ Dowding and K Lewtas, LANGMUIR, 32, 7707-7718 (2016). (DOI: 10.1021/acs.langmuir.6b00091) (abstract)
Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy, A Sharma and P Singh and DD Johnson and PK Liaw and G Balasubramanian, SCIENTIFIC REPORTS, 6, 31028 (2016). (DOI: 10.1038/srep31028) (abstract)
What is the thermal conductivity limit of silicon germanium alloys?, Y Lee and AJ Pak and GS Hwang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 19544-19548 (2016). (DOI: 10.1039/c6cp04388g) (abstract)
Buckling failure of square ice-nanotube arrays constrained in graphene nanocapillaries, YB Zhu and FC Wang and HA Wu, JOURNAL OF CHEMICAL PHYSICS, 145, 054704 (2016). (DOI: 10.1063/1.4959902) (abstract)
A theoretical study of the relaxation of a phenyl group chemisorbed to an RDX freestanding thin film, A Pereverzev and TD Sewell, JOURNAL OF CHEMICAL PHYSICS, 145, 054503 (2016). (DOI: 10.1063/1.4959281) (abstract)
Anomalous properties and the liquid-liquid phase transition in gallium, RZ Li and G Sun and LM Xu, JOURNAL OF CHEMICAL PHYSICS, 145, 054506 (2016). (DOI: 10.1063/1.4959891) (abstract)
Emergence of linear elasticity from the atomistic description of matter, A Cakir and MP Ciamarra, JOURNAL OF CHEMICAL PHYSICS, 145, 054507 (2016). (DOI: 10.1063/1.4960184) (abstract)
Impact of intrinsic backbone chain stiffness on the morphologies of bottle-brush diblock copolymers, A Chremos and PE Theodorakis, POLYMER, 97, 191-195 (2016). (DOI: 10.1016/j.polymer.2016.05.034) (abstract)
Controllable deformation of salt water-filled carbon nanotubes using an electric field with application to molecular sieving, HF Ye and YG Zheng and ZQ Zhang and HW Zhang and Z Chen, NANOTECHNOLOGY, 27, 315702 (2016). (DOI: 10.1088/0957-4484/27/31/315702) (abstract)
Atomic vacancies significantly degrade the mechanical properties of phosphorene, ZD Sha and QX Pei and YY Zhang and YW Zhang, NANOTECHNOLOGY, 27, 315704 (2016). (DOI: 10.1088/0957-4484/27/31/315704) (abstract)
Lithium-Ion Model Behavior in an Ethylene Carbonate Electrolyte Using Molecular Dynamics, N Kumar and JM Seminario, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 16322-16332 (2016). (DOI: 10.1021/acs.jpcc.6b03709) (abstract)
Stress-Strain Relationships in Hydroxyl Substituted Polyethylene, G Shrivastav and M Agarwal, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 7598-7605 (2016). (DOI: 10.1021/acs.jpcb.6b05275) (abstract)
Simulation and Experiments To Identify Factors Allowing Synthetic Control of Structural Features of Polymeric Nanoparticles, WC Swope and JE Rice and VA Piunova and AC Carr and RD Miller and J Sly, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 7546-7568 (2016). (DOI: 10.1021/acs.jpcb.6b03345) (abstract)
Controlling Nanorod Oligomer Aggregation in Solutions, HY Chen and E Ruckenstein, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 16913-16918 (2016). (DOI: 10.1021/acs.jpcc.6b02566) (abstract)
Thermal Conductivity of 3D Boron-Based Covalent Organic Frameworks from Molecular Dynamics Simulations, YZ Liu and YH Feng and Z Huang and XX Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17060-17068 (2016). (DOI: 10.1021/acs.jpcc.6b04891) (abstract)
Two-step crystal growth mechanism during crystallization of an undercooled Ni50Al50 alloy, SM An and JH Li and Y Li and SN Li and Q Wang and BX Liu, SCIENTIFIC REPORTS, 6, 31062 (2016). (DOI: 10.1038/srep31062) (abstract)
Effect of WC/Co coherency phase boundaries on Fracture toughness of the nanocrystalline cemented carbides, HX Xie and XY Song and FX Yin and YG Zhang, SCIENTIFIC REPORTS, 6, 31047 (2016). (DOI: 10.1038/srep31047) (abstract)
Emulsion-Based RIR-MAPLE Deposition of Conjugated Polymers: Primary Solvent Effect and Its Implications on Organic Solar Cell Performance, WY Ge and NK Li and RD McCormick and E Lichtenberg and YG Yingling and AD Stiff-Roberts, ACS APPLIED MATERIALS & INTERFACES, 8, 19494-19506 (2016). (DOI: 10.1021/acsami.6b05596) (abstract)
Deformation behavior of metallic glasses with shear band like atomic structure: a molecular dynamics study, C Zhong and H Zhang and QP Cao and XD Wang and DX Zhang and U Ramamurty and JZ Jiang, SCIENTIFIC REPORTS, 6, 30935 (2016). (DOI: 10.1038/srep30935) (abstract)
Anisotropic and Ultralow Phonon Thermal Transport in Organic-Inorganic Hybrid Perovskites: Atomistic Insights into Solar Cell Thermal Management and Thermoelectric Energy Conversion Efficiency, MC Wang and SC Lin, ADVANCED FUNCTIONAL MATERIALS, 26, 5297-5306 (2016). (DOI: 10.1002/adfm.201600284) (abstract)
Diamond Nanothread as a New Reinforcement for Nanocomposites, HF Zhan and G Zhang and VBC Tan and Y Cheng and JM Bell and YW Zhang and YT Gu, ADVANCED FUNCTIONAL MATERIALS, 26, 5279-5283 (2016). (DOI: 10.1002/adfm.201600119) (abstract)
Experimental and simulation-based investigation of He, Ne and Ar irradiation of polymers for ion microscopy, L Rzeznik and Y Fleming and T Wirtz and P Philipp, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 7, 1113-1128 (2016). (DOI: 10.3762/bjnano.7.104) (abstract)
Simulated Permeation and Characterization of PEGylated Gold Nanoparticles in a Lipid Bilayer System, PA Oroskar and CJ Jameson and S Murad, LANGMUIR, 32, 7541-7555 (2016). (DOI: 10.1021/acs.langmuir.6b01740) (abstract)
Molecular dynamics simulations of momentum and thermal diffusion properties of near-critical argon along isobars, J Nichele and I Borges and AB Oliveira and LS Alves, JOURNAL OF SUPERCRITICAL FLUIDS, 114, 46-54 (2016). (DOI: 10.1016/j.supflu.2016.04.004) (abstract)
Thermal conductivity of graphene kirigami: Ultralow and strain robustness, N Wei and Y Chen and K Cai and J Zhao and HQ Wang and JC Zheng, CARBON, 104, 203-213 (2016). (DOI: 10.1016/j.carbon.2016.03.043) (abstract)
Inconsistencies in modelling interstitials in FeCr with empirical potentials, TPC Klaver and E del Rio and G Bonny and SM Eich and A Caro, COMPUTATIONAL MATERIALS SCIENCE, 121, 204-208 (2016). (DOI: 10.1016/j.commatsci.2016.04.033) (abstract)
Accelerated molecular dynamics simulations for characterizing plastic deformation in crystalline materials with cracks, S Chakraborty and JX Zhang and S Ghosh, COMPUTATIONAL MATERIALS SCIENCE, 121, 23-34 (2016). (DOI: 10.1016/j.commatsci.2016.04.026) (abstract)
Exploring the interface between single-walled carbon nanotubes and epoxy resin, T Tsafack and JM Alred and KE Wise and B Jensen and E Siochi and BI Yakobson, CARBON, 105, 600-606 (2016). (DOI: 10.1016/j.carbon.2016.04.066) (abstract)
Predicting distinct regimes of hydrogen behavior at nano-cavities in metals, E Hayward and R Hayward and CC Fu, JOURNAL OF NUCLEAR MATERIALS, 476, 36-44 (2016). (DOI: 10.1016/j.jnucmat.2016.04.029) (abstract)
Hydrogen induced amorphisation around nanocracks in aluminium, PD White and SA Barter and N Medhekar, ENGINEERING FRACTURE MECHANICS, 161, 40-54 (2016). (DOI: 10.1016/j.engfracmech.2016.04.024) (abstract)
Experimental and atomistic simulation based study of W based alloys synthesized by mechanical alloying, A Patra and M Meraj and S Pal and N Yedla and SK Karak, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 58, 57-67 (2016). (DOI: 10.1016/j.ijrmhm.2016.04.002) (abstract)
Onset of plasticity in zirconium in relation with hydrides precipitation, W Szewc and L Pizzagalli and S Brochard and E Clouet, ACTA MATERIALIA, 114, 126-135 (2016). (DOI: 10.1016/j.actamat.2016.05.025) (abstract)
Effect of Crosslinking on the Microtribological Behavior of Model Polymer Brushes, MK Singh and P Ilg and RM Espinosa-Marzal and M Kroger and ND Spencer, TRIBOLOGY LETTERS, 63, 17 (2016). (DOI: 10.1007/s11249-016-0705-8) (abstract)
Effect of solvent on directional drift in Brownian motion of particle/molecule with broken symmetry, FD Kong and N Sheng and RZ Wan and GH Hu and HP Fang, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 59, 680511 (2016). (DOI: 10.1007/s11433-016-0033-4) (abstract)
Effect of Porosity on the Thermoelectric Efficiency of PbTe, LP Bulat and DA Pshenay-Severin and VB Osvenskii, PHYSICS OF THE SOLID STATE, 58, 1532-1538 (2016). (DOI: 10.1134/S1063783416080084) (abstract)
Hexagonal-boron nitride substrates for electroburnt graphene nanojunctions, H Sadeghi and S Sangtarash and C Lambert, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 82, 12-15 (2016). (DOI: 10.1016/j.physe.2015.09.005) (abstract)
Ultra-fast self-assembly and stabilization of reactive nanoparticles in reduced graphene oxide films, YN Chen and GC Egan and JY Wan and SZ Zhu and RJ Jacob and WB Zhou and JQ Dai and YB Wang and VA Danner and YG Yao and K Fu and YB Wang and WZ Bao and T Li and MR Zachariah and LB Hu, NATURE COMMUNICATIONS, 7, 12332 (2016). (DOI: 10.1038/ncomms12332) (abstract)
Thermal conduction across the one-dimensional interface between a MoS2 monolayer and metal electrode, XJ Liu and G Zhang and YW Zhang, NANO RESEARCH, 9, 2372-2383 (2016). (DOI: 10.1007/s12274-016-1124-8) (abstract)
Intrinsic Negative Poisson's Ratio for Single-Layer Graphene, JW Jiang and TC Chang and XM Guo and HS Park, NANO LETTERS, 16, 5286-5290 (2016). (DOI: 10.1021/acs.nanolett.6b02538) (abstract)
Topological Defects at the Graphene/h-BN interface Abnormally Enhance Its Thermal Conductance, XJ Liu and G Zhang and YW Zhang, NANO LETTERS, 16, 4954-4959 (2016). (DOI: 10.1021/acs.nanolett.6b01565) (abstract)
Phonons, Localization, and Thermal Conductivity of Diamond Nanothreads and Amorphous Graphene, TS Zhu and E Ertekin, NANO LETTERS, 16, 4763-4772 (2016). (DOI: 10.1021/acs.nanolett.6b00557) (abstract)
Tension/compression asymmetry of grain boundaries with non-planar structure, L Zhang and C Lu and K Tieu and G Michal and J Zhang and GY Deng, MATERIALS RESEARCH EXPRESS, 3, 085025 (2016). (DOI: 10.1088/2053-1591/3/8/085025) (abstract)
A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants, JP Ewen and C Gattinoni and FM Thakkar and N Morgan and HA Spikes and D Dini, MATERIALS, 9, 651 (2016). (DOI: 10.3390/ma9080651) (abstract)
Effects of phonon interference through long range interatomic bonds on thermal interface conductance, HX Han and L Feng and SY Xiong and T Shiga and J Shiomi and S Volz and YA Kosevich, LOW TEMPERATURE PHYSICS, 42, 711-716 (2016). (DOI: 10.1063/1.4960498) (abstract)
Size distribution of shear transformation zones and. their evolution towards the formation of shear bands in metallic glasses, C Zhong and H Zhang and QP Cao and XD Wang and DX Zhang and U Ramamurty and JZ Jiang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 445, 61-68 (2016). (DOI: 10.1016/j.jnoncrysol.2016.05.002) (abstract)
Dynamics of Nano-Cluster Collisions in Carbon Nanotubes, XZ Jiang and YR Zhang and KH Luo, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 16, 8380-8386 (2016). (DOI: 10.1166/jnn.2016.11758) (abstract)
Influence of temperature on the anisotropic cutting behaviour of single crystal silicon: A molecular dynamics simulation investigation, SZ Chavoshi and S Goel and XC Luo, JOURNAL OF MANUFACTURING PROCESSES, 23, 201-210 (2016). (DOI: 10.1016/j.jmapro.2016.06.009) (abstract)
Using Formal Grammars to Predict I/O Behaviors in HPC: The Omnisc'IO Approach, M Dorier and S Ibrahim and G Antoniu and R Ross, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 27, 2435-2449 (2016). (DOI: 10.1109/TPDS.2015.2485980) (abstract)
The influence of fines content and size-ratio on the micro-scale properties of dense bimodal materials, T Shire and C O'Sullivan and KJ Hanley, GRANULAR MATTER, 18, 52 (2016). (DOI: 10.1007/s10035-016-0654-9) (abstract)
Micromechanics of seismic wave propagation in granular materials, J O'Donovan and E Ibraim and C O'Sullivan and S Hamlin and DM Wood and G Marketos, GRANULAR MATTER, 18, 56 (2016). (DOI: 10.1007/s10035-015-0599-4) (abstract)
Phonon spectral energy density analysis of solids: The k point reduction in the first Brillouin zone of FCC crystals and a case study on solid argon, ZY Wang and XL Ruan, COMPUTATIONAL MATERIALS SCIENCE, 121, 97-105 (2016). (DOI: 10.1016/j.commatsci.2016.04.018) (abstract)
Development of a homogenous nonlinear spring model characterizing the interfacial adhesion properties of graphene with surface defects, MAN Dewapriya and RKND Rajapakse, COMPOSITES PART B-ENGINEERING, 98, 339-349 (2016). (DOI: 10.1016/j.compositesb.2016.04.052) (abstract)
CHANGES IN THE INTERLAYER STRUCTURE AND THERMODYNAMICS OF HYDRATED MONTMORILLONITE UNDER BASIN CONDITIONS: MOLECULAR SIMULATION APPROACHES, JH Zhou and XC Lu and ES Boek, CLAYS AND CLAY MINERALS, 64, 503-511 (2016). (DOI: 10.1346/CCMN.2016.0640412) (abstract)
Molecular dynamic simulation of layered graphene clusters formation from polyimides under extreme conditions, Y Dong and SC Rismiller and J Lin, CARBON, 104, 47-55 (2016). (DOI: 10.1016/j.carbon.2016.03.050) (abstract)
Nonlocal effect on the nonlinear dynamic characteristics of buckled parametric double-layered nanoplates, Y Wang and FM Li and YZ Wang, NONLINEAR DYNAMICS, 85, 1719-1733 (2016). (DOI: 10.1007/s11071-016-2789-y) (abstract)
Mechanical properties of silica glass predicted by a pair-wise potential in molecular dynamics simulations, S Sundararaman and WY Ching and LP Huang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 445, 102-109 (2016). (DOI: 10.1016/j.jnoncrysol.2016.05.012) (abstract)
Effect of nanostructure on rapid boiling of water on a hot copper plate: a molecular dynamics study, T Fu and YJ Mao and Y Tang and YW Zhang and W Yuan, HEAT AND MASS TRANSFER, 52, 1469-1478 (2016). (DOI: 10.1007/s00231-015-1668-2) (abstract)
Chemical diffusion coefficient calculation of U3+ in LiCl-KCl molten salt, WT Zhou and JS Zhang, PROGRESS IN NUCLEAR ENERGY, 91, 170-174 (2016). (DOI: 10.1016/j.pnucene.2016.04.017) (abstract)
Intrinsic structural defects on medium range in metallic glasses, X Huang and Z Ling and YJ Wang and LH Dai, INTERMETALLICS, 75, 36-41 (2016). (DOI: 10.1016/j.intermet.2016.05.009) (abstract)
Atomistic Activation Energy Criteria for Multi-Scale Modeling of Dislocation Nucleation in FCC Metals, N Burbery and R Das and WG Ferguson and G Po and N Ghoniem, INTERNATIONAL JOURNAL OF COMPUTATIONAL METHODS, 13, 1641006 (2016). (DOI: 10.1142/S0219876216410061) (abstract)
Theoretical Modeling of Thermal Decomposition of Methylnaphthalene Derivatives: Influence of Substituents, R Chaudret and A Bick and X Krokidis, ENERGY & FUELS, 30, 6817-6821 (2016). (DOI: 10.1021/acs.energyfuels.6b01062) (abstract)
Energy corrugation in atomic-scale friction on graphite revisited by molecular dynamics simulations, XY Sun and YZ Qi and WG Ouyang and XQ Feng and QY Li, ACTA MECHANICA SINICA, 32, 604-610 (2016). (DOI: 10.1007/s10409-015-0530-6) (abstract)
Optimal Self-Assembly of Linked Constructs and Catenanes via Spatial Confinement, G Polles and E Odandini and C Micheletti, ACS MACRO LETTERS, 5, 931-935 (2016). (DOI: 10.1021/acsmacrolett.6b00425) (abstract)
Decorated granular layers for impact decimation, M Tiwari and TRK Mohan and S Sen, GRANULAR MATTER, 18, 45 (2016). (DOI: 10.1007/s10035-016-0652-y) (abstract)
Modified embedded-atom potential for B2-MgAg, S Groh, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 065011 (2016). (DOI: 10.1088/0965-0393/24/6/065011) (abstract)
Atomistic investigation of Cr influence on primary radiation damage in Fe-12 at.% Cr grain boundaries, A Esfandiarpour and SAH Feghhi and A Arjhangmehr, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 065008 (2016). (DOI: 10.1088/0965-0393/24/6/065008) (abstract)
Nonaffine chain and primitive path deformation in crosslinked polymers, JD Davidson and NC Goulbourne, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 065002 (2016). (DOI: 10.1088/0965-0393/24/6/065002) (abstract)
Towards the reliable calculation of residence time for off-lattice kinetic Monte Carlo simulations, KC Alexander and CA Schuh, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 065014 (2016). (DOI: 10.1088/0965-0393/24/6/065014) (abstract)
REAXFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data, J Muller and B Hartke, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 3913-3925 (2016). (DOI: 10.1021/acs.jctc.6b00461) (abstract)
The G-JF Thermostat for Accurate Configurational Sampling in Soft- Matter Simulations, E Arad and O Farago and N Gronbech-Jensen, ISRAEL JOURNAL OF CHEMISTRY, 56, 629-635 (2016). (DOI: 10.1002/ijch.201500067) (abstract)
A Surfactants Walk to Work: Modes of Action of Citrate Controlling (10-10) and (000-1) Zinc Oxide Surface Growth from Solution, T Milek and D Zahn, ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 642, 902-905 (2016). (DOI: 10.1002/zaac.201600147) (abstract)
Self healing nature of bilayer graphene, S Debroy and VPK Miriyala and KV Sekhar and SG Acharyya and A Acharyya, SUPERLATTICES AND MICROSTRUCTURES, 96, 26-35 (2016). (DOI: 10.1016/j.spmi.2016.05.010) (abstract)
Microscopic molecular dynamics characterization of the second-order non-Navier-Fourier constitutive laws in the Poiseuille gas flow, A Rana and R Ravichandran and JH Park and RS Myong, PHYSICS OF FLUIDS, 28, 082003 (2016). (DOI: 10.1063/1.4959202) (abstract)
Nanoflow over a fractal surface, M Papanikolaou and M Frank and D Drikakis, PHYSICS OF FLUIDS, 28, 082001 (2016). (DOI: 10.1063/1.4958975) (abstract)
Dissolution at Interfaces in Layered Solid-Liquid Thin Films: A Key Step in Joining Process, F Baras and V Turlo and O Politano, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 25, 3270-3274 (2016). (DOI: 10.1007/s11665-016-1989-4) (abstract)
Martensitic transformation of pure iron at a grain boundary: Atomistic evidence for a two-step Kurdjumov-Sachs-Pitsch pathway, J Meiser and HM Urbassek, AIP ADVANCES, 6, 085017 (2016). (DOI: 10.1063/1.4961739) (abstract)
Mechanical Properties of the Boron Nitride Analog of Graphyne: Scaling Laws and Failure Patterns, M Becton and XW Zeng and XQ Wang, ADVANCED ENGINEERING MATERIALS, 18, 1444-1452 (2016). (DOI: 10.1002/adem.201600112) (abstract)
Localized plastic deformation in a model metallic glass: a survey of free volume and local force distributions, M Hassani and P Engels and D Raabe and F Varnik, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 084006 (2016). (DOI: 10.1088/1742-5468/2016/08/084006) (abstract)
Semiflexible Chains at Surfaces: Worm-Like Chains and beyond, J Baschnagel and H Meyer and J Wittmer and I Kulic and H Mohrbach and F Ziebert and GM Nam and NK Lee and A Johner, POLYMERS, 8, 286 (2016). (DOI: 10.3390/polym8080286) (abstract)
Systematic investigation of the misorientation- and temperature- dependent Kapitza resistance in CeO2, A Chernatynskiy and XM Bai and J Gan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 99, 461-469 (2016). (DOI: 10.1016/j.ijheatmasstransfer.2016.03.105) (abstract)
Influence of shockwave profile on ejecta from shocked Pb surface: Atomistic calculations, GW Ren and SW Zhang and RK Hong and TG Tang and YT Chen, CHINESE PHYSICS B, 25, 086202 (2016). (DOI: 10.1088/1674-1056/25/8/086202) (abstract)
Stable structure and optical properties of fused silica with NBOHC-E ' defect, PF Lu and LY Wu and Y Yang and WZ Wang and CF Zhang and CH Yang and R Su and J Chen, CHINESE PHYSICS B, 25, 086801 (2016). (DOI: 10.1088/1674-1056/25/8/086801) (abstract)
Implementation and performance of FDPS: a framework for developing parallel particle simulation codes, M Iwasawa and A Tanikawa and N Hosono and K Nitadori and T Muranushi and J Makino, PUBLICATIONS OF THE ASTRONOMICAL SOCIETY OF JAPAN, 68, 54 (2016). (DOI: 10.1093/pasj/psw053) (abstract)
REFORMING AN UNDERGRADUATE MATERIALS SCIENCE CURRICULUM WITH COMPUTATIONAL MODULES, R Mansbach and A Ferguson and K Kilian and J Krogstad and C Leal and A Schleife and DR Trinkle and M West and GL Herman, JOURNAL OF MATERIALS EDUCATION, 38, 161-174 (2016). (abstract)
Irradiation of astrophysical ice grains by cosmic-ray ions: a REAX simulation study, M Mainitz and C Anders and HM Urbassek, ASTRONOMY & ASTROPHYSICS, 592, A35 (2016). (DOI: 10.1051/0004-6361/201628525) (abstract)
INTERCALATION OF ETHYLENE GLYCOL IN SMECTITES: SEVERAL MOLECULAR SIMULATION MODELS VERIFIED BY X-RAY DIFFRACTION DATA, M Szczerba and AG Kalinichev, CLAYS AND CLAY MINERALS, 64, 488-502 (2016). (DOI: 10.1346/CCMN.2016.0640411) (abstract)
STRUCTURE AND DYNAMICS OF WATER-SMECTITE INTERFACES: HYDROGEN BONDING AND THE ORIGIN OF THE SHARP O-D-W/O-H-W INFRARED BAND FROM MOLECULAR SIMULATIONS, M Szczerba and A Kuligiewicz and A Derkowski and V Gionis and GD Chryssikos and AG Kalinichev, CLAYS AND CLAY MINERALS, 64, 452-471 (2016). (DOI: 10.1346/CCMN.2016.0640409) (abstract)
EFFECT OF POLYDISPERSITY OF CLAY PLATELETS ON THE AGGREGATION AND MECHANICAL PROPERTIES OF CLAY AT THE MESOSCALE, D Ebrahimi and AJ Whittle and RJM Pellenq, CLAYS AND CLAY MINERALS, 64, 425-437 (2016). (DOI: 10.1346/CCMN.2016.0640407) (abstract)
MOLECULAR DYNAMICS SIMULATIONS OF ANION EXCLUSION IN CLAY INTERLAYER NANOPORES, C Tournassat and IC Bourg and M Holmboe and G Sposito and CI Steefel, CLAYS AND CLAY MINERALS, 64, 374-388 (2016). (DOI: 10.1346/CCMN.2016.0640403) (abstract)
Nonequilibrium simulations of model ionomers in an oscillating electric field, CL Ting and KE Sorensen-Unruh and MJ Stevens and AL Frischknecht, JOURNAL OF CHEMICAL PHYSICS, 145, 044902 (2016). (DOI: 10.1063/1.4959120) (abstract)
Induced liquid-crystalline ordering in solutions of stiff and flexible amphiphilic macromolecules: Effect of mixture composition, MK Glagolev and VV Vasilevskaya and AR Khokhlov, JOURNAL OF CHEMICAL PHYSICS, 145, 044904 (2016). (DOI: 10.1063/1.4959861) (abstract)
Solvation of the Ca2UO2(CO3)(3) Complex in Seawater from Classical Molecular Dynamics, WH Wu and C Priest and JW Zhou and CJ Peng and HL Liu and DE Jiang, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 7227-7233 (2016). (DOI: 10.1021/acs.jpcb.6b05452) (abstract)
Tension-compression asymmetry and twin boundaries spacings effects in polycrystalline Ni nanowires, F Zhang and JQ Zhou, JOURNAL OF APPLIED PHYSICS, 120, 044303 (2016). (DOI: 10.1063/1.4959206) (abstract)
A molecular dynamics study of dislocation density generation and plastic relaxation during shock of single crystal Cu, MM Sichani and DE Spearot, JOURNAL OF APPLIED PHYSICS, 120, 045902 (2016). (DOI: 10.1063/1.4959075) (abstract)
Simulations of threshold displacement in beryllium, ML Jackson and PCM Fossati and RW Grimes, JOURNAL OF APPLIED PHYSICS, 120, 045903 (2016). (DOI: 10.1063/1.4958974) (abstract)
Directional anisotropy, finite size effect and elastic properties of hexagonal boron nitride, S Thomas and KM Ajith and MC Valsakumar, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 295302 (2016). (DOI: 10.1088/0953-8984/28/29/295302) (abstract)
How van der Waals interactions determine the unique properties of water, T Morawietz and A Singraber and C Dellago and J Behler, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, 8368-8373 (2016). (DOI: 10.1073/pnas.1602375113) (abstract)
Dynamics of a model colloidal suspension from dilute to freezing, SDW Hannam and PJ Daivis and G Bryant, PHYSICAL REVIEW E, 94, 012619 (2016). (DOI: 10.1103/PhysRevE.94.012619) (abstract)
Universal Relationship between Conductivity and Solvation-Site Connectivity in Ether-Based Polymer Electrolytes, DM Pesko and MA Webb and YY Jung and Q Zheng and TF Miller and GW Coates and NP Balsara, MACROMOLECULES, 49, 5244-5255 (2016). (DOI: 10.1021/acs.macromol.6b00851) (abstract)
Improving the Thermodynamic Stability of Aluminate Spinel Nanoparticles with Rare Earths, MM Hasan and S Dey and N Nafsin and J Mardinly and PP Dholabhai and BP Uberuaga and RHR Castro, CHEMISTRY OF MATERIALS, 28, 5163-5171 (2016). (DOI: 10.1021/acs.chemmater.6b02577) (abstract)
Size Effect of Silica Shell on Gas Uptake Kinetics in Dry Water, Y Li and DW Zhang and DS Bai and SJ Li and XR Wang and W Zhou, LANGMUIR, 32, 7365-7371 (2016). (DOI: 10.1021/acs.langmuir.6b01918) (abstract)
Flexoelectricity and the polarity of complex ferroelastic twin patterns, EKH Salje and SZ Li and M Stengel and P Gumbsch and XD Ding, PHYSICAL REVIEW B, 94, 024114 (2016). (DOI: 10.1103/PhysRevB.94.024114) (abstract)
Cavitation and radicals drive the sonochemical synthesis of functional polymer spheres, B Narayanan and SA Deshmukh and LK Shrestha and K Ariga and VG Pol and SKRS Sankaranarayanan, APPLIED PHYSICS LETTERS, 109, 041901 (2016). (DOI: 10.1063/1.4959885) (abstract)
Deep electron and hole polarons and bipolarons in amorphous oxide, M Kaviani and J Strand and VV Afanas'ev and AL Shluger, PHYSICAL REVIEW B, 94, 020103 (2016). (DOI: 10.1103/PhysRevB.94.020103) (abstract)
Wetting and Spreading Behaviors of Nanodroplets: The Interplay Among Substrate Hydrophobicity, Roughness, and Surfactants, Z Li and K Liao and FY Liao and QX Xiao and F Jiang and XR Zhang and B Liu and CY Sun and GJ Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 15209-15215 (2016). (DOI: 10.1021/acs.jpcc.6b04299) (abstract)
Limited-Sample Coarse-Grained Strategy and Its Applications to Molecular Crystals: Elastic Property Prediction and Nanoindentation Simulations of 1,3,5-Trinitro-1,3,5-triazinane, J Liu and Q Zeng and YL Zhang and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 15198-15208 (2016). (DOI: 10.1021/acs.jpcc.6b04256) (abstract)
Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation, T Sanyal and MS Shell, JOURNAL OF CHEMICAL PHYSICS, 145, 034109 (2016). (DOI: 10.1063/1.4958629) (abstract)
Communication: Relationship between solute localization and diffusion in a dynamically constrained polymer system, DM Saylor and S Jawahery and JS Silverstein and C Forrey, JOURNAL OF CHEMICAL PHYSICS, 145, 031106 (2016). (DOI: 10.1063/1.4959285) (abstract)
Cooling rate dependence of simulated Cu64.5Zr35.5 metallic glass structure, RE Ryltsev and BA Klumov and NM Chtchelkatchev and KY Shunyaev, JOURNAL OF CHEMICAL PHYSICS, 145, 034506 (2016). (DOI: 10.1063/1.4958631) (abstract)
Composition dependence of the glass forming ability in binary mixtures: The role of demixing entropy, UK Nandi and A Banerjee and S Chakrabarty and SM Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 145, 034503 (2016). (DOI: 10.1063/1.4958630) (abstract)
Effect of total and pair configurational entropy in determining dynamics of supercooled liquids over a range of densities, A Banerjee and MK Nandi and S Sastry and SM Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 145, 034502 (2016). (DOI: 10.1063/1.4958627) (abstract)
Connecting Local Yield Stresses with Plastic Activity in Amorphous Solids, S Patinet and D Vandembroucq and ML Falk, PHYSICAL REVIEW LETTERS, 117, 045501 (2016). (DOI: 10.1103/PhysRevLett.117.045501) (abstract)
What Determines the Ice Polymorph in Clouds?, A Hudait and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 8958-8967 (2016). (DOI: 10.1021/jacs.6b05227) (abstract)
Three-Dimensional Structure of a Simple Liquid at a Face-Centered-Cubic (001) Solid Surface Interface, LY Bao and HB Hu and J Wen and P Sepri and K Luo, SCIENTIFIC REPORTS, 6, 29786 (2016). (DOI: 10.1038/srep29786) (abstract)
Effect of Polymer/Solid and Polymer/Vapor Instantaneous Interfaces on the Interfacial Structure and Dynamics of Polymer Melt Systems, S Bekele and M Tsige, LANGMUIR, 32, 7151-7158 (2016). (DOI: 10.1021/acs.langmuir.6b01554) (abstract)
Reactive Molecular Dynamics Simulations of the Silanization of Silica Substrates by Methoxysilanes and Hydroxysilanes, JD Deetz and Q Ngo and R Faller, LANGMUIR, 32, 7045-7055 (2016). (DOI: 10.1021/acs.langmuir.6b00934) (abstract)
Discrete breathers in alpha-uranium, RT Murzaev and RI Babicheva and K Zhou and EA Korznikova and SY Fomin and VI Dubinko and SV Dmitriev, EUROPEAN PHYSICAL JOURNAL B, 89, 168 (2016). (DOI: 10.1140/epjb/e2016-70142-3) (abstract)
Metal-nanotube composites as radiation resistant materials, RI Gonzalez and F Valencia and J Mella and ACT van Duin and KP So and J Li and M Kiwi and EM Bringa, APPLIED PHYSICS LETTERS, 109, 033108 (2016). (DOI: 10.1063/1.4959246) (abstract)
Self-pinning of a nanosuspension droplet: Molecular dynamics simulations, BO Shi and EB Webb, PHYSICAL REVIEW E, 94, 012614 (2016). (DOI: 10.1103/PhysRevE.94.012614) (abstract)
Crossover from disordered to core-shell structures of nano-oxide Y2O3 dispersed particles in Fe, MP Higgins and CY Lu and Z Lu and L Shao and LM Wang and F Gao, APPLIED PHYSICS LETTERS, 109, 031911 (2016). (DOI: 10.1063/1.4959776) (abstract)
Intrinsic correlation between elastic modulus and atomic bond stiffness in metallic glasses, W Zhao and JL Cheng and SD Feng and G Li and RP Liu, MATERIALS LETTERS, 175, 227-230 (2016). (DOI: 10.1016/j.matlet.2016.03.037) (abstract)
From glissile to sessile: Effect of temperature on < 110 > dislocations in perovskite materials, P Hirel and P Carrez and P Cordier, SCRIPTA MATERIALIA, 120, 67-70 (2016). (DOI: 10.1016/j.scriptamat.2016.04.001) (abstract)
Shock-induced time-dependent strength behavior in amorphous alloys from a microscopic view, KG Chen and YY Yu and ZG Zhang and SQ Shi, SCRIPTA MATERIALIA, 120, 62-66 (2016). (DOI: 10.1016/j.scriptamat.2016.04.020) (abstract)
Thermal conductance of carbon nanotube contacts: Molecular dynamics simulations and general description of the contact conductance, RN Salaway and LV Zhigilei, PHYSICAL REVIEW B, 94, 014308 (2016). (DOI: 10.1103/PhysRevB.94.014308) (abstract)
Electron-phonon interaction within classical molecular dynamics, A Tamm and G Samolyuk and AA Correa and M Klintenberg and A Aabloo and A Caro, PHYSICAL REVIEW B, 94, 024305 (2016). (DOI: 10.1103/PhysRevB.94.024305) (abstract)
Hot spot formation and chemical reaction initiation in shocked HMX crystals with nanovoids: a large-scale reactive molecular dynamics study, TT Zhou and JF Lou and YG Zhang and HJ Song and FL Huang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 17627-17645 (2016). (DOI: 10.1039/c6cp02015a) (abstract)
Toward Mesoscale Properties of Self-Assembled Monolayers of SMM on Au(111): An Integrated Ad Hoc FF and DFT Study, GF Garcia and A Lunghi and F Totti and R Sessoli, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 14774-14781 (2016). (DOI: 10.1021/acs.jpcc.6b05017) (abstract)
Cooling rate dependence of solidification for liquid aluminium: a large-scale molecular dynamics simulation study, ZY Hou and KJ Dong and ZA Tian and RS Liu and Z Wang and JG Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 17461-17469 (2016). (DOI: 10.1039/c6cp02172g) (abstract)
Surface Reconfiguration of Binary Lipid Vesicles via Electrostatically Induced Nanoparticle Adsorption, F Aydin and M Dutt, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 6646-6656 (2016). (DOI: 10.1021/acs.jpcb.6b02334) (abstract)
A method for distinguishing between propagons, diffusions, and locons, HR Seyf and A Henry, JOURNAL OF APPLIED PHYSICS, 120, 025101 (2016). (DOI: 10.1063/1.4955420) (abstract)
Polymer physics of chromosome large-scale 3D organisation, AM Chiariello and C Annunziatella and S Bianco and A Esposito and M Nicodemi, SCIENTIFIC REPORTS, 6, 29775 (2016). (DOI: 10.1038/srep29775) (abstract)
Study of the Mechanical Behavior of Radially Grown Fivefold Twinned Nanowires on the Atomic Scale, YH Yue and Q Zhang and ZY Yang and QH Gong and L Guo, SMALL, 12, 3503-3509 (2016). (DOI: 10.1002/smll.201600038) (abstract)
Self-Assembly into Strands in Amphiphilic Polymer Brushes, DE Larin and AA Lazutin and EN Govorun and VV Vasilevskaya, LANGMUIR, 32, 7000-7008 (2016). (DOI: 10.1021/acs.langmuir.6b01208) (abstract)
Protein Composition Determines the Effect of Crowding on the Properties of Disordered Proteins, CM Miller and YC Kim and J Mittal, BIOPHYSICAL JOURNAL, 111, 28-37 (2016). (DOI: 10.1016/j.bpj.2016.05.033) (abstract)
Phonon wave interference in graphene and boron nitride superlattice, XK Chen and ZX Xie and WX Zhou and LM Tang and KQ Chen, APPLIED PHYSICS LETTERS, 109, 023101 (2016). (DOI: 10.1063/1.4958688) (abstract)
Multiscale modeling of polycrystalline graphene: A comparison of structure and defect energies of realistic samples from phase field crystal models, P Hirvonen and MM Ervasti and ZY Fan and M Jalalvand and M Seymour and SMV Allaei and N Provatas and A Harju and KR Elder and T Ala-Nissila, PHYSICAL REVIEW B, 94, 035414 (2016). (DOI: 10.1103/PhysRevB.94.035414) (abstract)
Transformation between divacancy defects induced by an energy pulse in graphene, J Xia and XY Liu and W Zhou and FC Wang and HA Wu, NANOTECHNOLOGY, 27, 274004 (2016). (DOI: 10.1088/0957-4484/27/27/274004) (abstract)
Blocking Phonon Transport by Structural Resonances in Alloy-Based Nanophononic Metamaterials Leads to Ultralow Thermal Conductivity, SY Xiong and K Saaskilahti and YA Kosevich and HX Han and D Donadio and S Volz, PHYSICAL REVIEW LETTERS, 117, 025503 (2016). (DOI: 10.1103/PhysRevLett.117.025503) (abstract)
Strength and stability analysis of a single-walled black phosphorus tube under axial compression, K Cai and J Wan and N Wei and QH Qin, NANOTECHNOLOGY, 27, 275701 (2016). (DOI: 10.1088/0957-4484/27/27/275701) (abstract)
Controlled 3D Carbon Nanotube Structures by Plasma Welding, S Ozden and G Brunetto and NS Karthiselva and DS Galvao and A Roy and SR Bakshi and CS Tiwary and PM Ajayan, ADVANCED MATERIALS INTERFACES, 3, 1500755 (2016). (DOI: 10.1002/admi.201500755) (abstract)
Exceptional Thermal Conductance across Hydrogen-Bonded Graphene/Polymer Interfaces, L Zhang and ZT Bai and L Liu, ADVANCED MATERIALS INTERFACES, 3, 1600211 (2016). (DOI: 10.1002/admi.201600211) (abstract)
Anisotropy Enhancement of Thermal Energy Transport in Supported Black Phosphorene, JG Chen and SD Chen and Y Gao, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 2518-2523 (2016). (DOI: 10.1021/acs.jpclett.6b00858) (abstract)
Mechanical Response of Aluminosilicate Nanotubes under Compression, RI Gonzalez and J Rogan and EM Bringa and JA Valdivia, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 14428-14434 (2016). (DOI: 10.1021/acs.jpcc.6b04564) (abstract)
Charged Nanoparticle Attraction in Multivalent Salt Solution: A Classical-Fluids Density Functional Theory and Molecular Dynamics Study, KM Salerno and AL Frischknecht and MJ Stevens, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 5927-5937 (2016). (DOI: 10.1021/acs.jpcb.6b01392) (abstract)
Breakdown of Fast Mass Transport of Methane through Calcite Nanopores, S Wang and QH Feng and F Javadpour and YB Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 14260-14269 (2016). (DOI: 10.1021/acs.jpcc.6b05511) (abstract)
Improved Hill-Sauer Force Field for Accurate Description of Pores in 8-Ring Zeolites, SE Boulfelfel and PI Ravikovitch and L Koziol and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 14140-14148 (2016). (DOI: 10.1021/acs.jpcc.6b03674) (abstract)
Mechanism of 1,12-Dicarba-closo-dodecaborane Mobility on Gold Substrate as a Nanocar Wheel, SMH Lavasani and HN Pishkenari and A Meghdari, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 14048-14058 (2016). (DOI: 10.1021/acs.jpcc.6b02201) (abstract)
Alkane-Metal Interfacial Structure and Elastic Properties by Molecular Dynamics Simulation, K Sebeck and C Shao and J Kieffer, ACS APPLIED MATERIALS & INTERFACES, 8, 16885-16896 (2016). (DOI: 10.1021/acsami.6b01665) (abstract)
Neural Network and ReaxFF Comparison for Au Properties, JR Boes and MC Groenenboom and JA Keith and JR Kitchin, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116, 979-987 (2016). (DOI: 10.1002/qua.25115) (abstract)
Thermal transport in porous Si nanowires from approach-to-equilibrium molecular dynamics calculations, X Cartoixa and R Dettori and C Melis and L Colombo and R Rurali, APPLIED PHYSICS LETTERS, 109, 013107 (2016). (DOI: 10.1063/1.4955038) (abstract)
Energy dissipation capability and impact response of carbon nanotube buckypaper: A coarse-grained molecular dynamics study, H Chen and LY Zhang and JB Chen and M Becton and XQ Wang and H Nie, CARBON, 103, 242-254 (2016). (DOI: 10.1016/j.carbon.2016.03.020) (abstract)
Effect of geometrical defects on the tensile properties of graphene, YP Ren and GX Cao, CARBON, 103, 125-133 (2016). (DOI: 10.1016/j.carbon.2016.03.017) (abstract)
Effect of structural anisotropy and pore-network accessibility on fluid transport in nanoporous Ti3SiC2 carbide-derived carbon, AH Farmahini and SK Bhatia, CARBON, 103, 16-27 (2016). (DOI: 10.1016/j.carbon.2016.02.093) (abstract)
Effect of alkyl functionalization on thermal conductivity of graphene oxide nanosheets: a molecular dynamics study, AH Aref and H Erfan-Niya and AA Entezami, JOURNAL OF MATERIALS SCIENCE, 51, 6824-6835 (2016). (DOI: 10.1007/s10853-016-9970-z) (abstract)
Exploration of the mechanisms of temperature-dependent grain boundary mobility: search for the common origin of ultrafast grain boundary motion, CJ O'Brien and SM Foiles, JOURNAL OF MATERIALS SCIENCE, 51, 6607-6623 (2016). (DOI: 10.1007/s10853-016-9944-1) (abstract)
Investigation of methane adsorption and its effect on gas transport in shale matrix through microscale and mesoscale simulations, ZZ Li and T Min and QJ Kang and YL He and WQ Tao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 98, 675-686 (2016). (DOI: 10.1016/j.ijheatmasstransfer.2016.03.039) (abstract)
Asymmetric self-diffusion with orientation-dependence of water molecule in finite timescale, X Wei and N Sheng and RZ Wan and GH Hu and HP Fang, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 59, 670511 (2016). (DOI: 10.1007/s11433-015-0479-x) (abstract)
Classical molecular dynamics simulations of crystal lattices with truncated Taylor series-based interatomic potentials, S Kshirsagar and KK Mandadapu and P Papadopoulos, COMPUTATIONAL MATERIALS SCIENCE, 120, 127-134 (2016). (DOI: 10.1016/j.commatsci.2016.03.032) (abstract)
Atomistic simulation of mechanical properties and crack propagation of irradiated nickel, L Ma and SF Xiao and HQ Deng and WY Hu, COMPUTATIONAL MATERIALS SCIENCE, 120, 21-28 (2016). (DOI: 10.1016/j.commatsci.2016.04.015) (abstract)
A criterion for the normal properties of graphene/polymer interface, ZS Yuan and ZX Lu and ZY Yang and J Sun and F Xie, COMPUTATIONAL MATERIALS SCIENCE, 120, 13-20 (2016). (DOI: 10.1016/j.commatsci.2016.04.006) (abstract)
Rheology of granular materials with size distributions across dense- flow regimes, YL Gu and A Ozel and S Sundaresan, POWDER TECHNOLOGY, 295, 322-329 (2016). (DOI: 10.1016/j.powtec.2016.03.035) (abstract)
Thermoelectric transport in graphene/h-BN/graphene heterostructures: A computational study, R D'Souza and S Mukherjee, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 81, 96-101 (2016). (DOI: 10.1016/j.physe.2016.03.006) (abstract)
Mesh refinement schemes for the concurrent atomistic-continuum method, SZ Xu and LM Xiong and Q Deng and DL McDowell, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 90, 144-152 (2016). (DOI: 10.1016/j.ijsolstr.2016.03.030) (abstract)
Efficient parallelization of analytic bond-order potentials for large- scale atomistic simulations, C Teijeiro and T Hammerschmidt and R Drautz and G Sutmann, COMPUTER PHYSICS COMMUNICATIONS, 204, 64-73 (2016). (DOI: 10.1016/j.cpc.2016.03.008) (abstract)
Effect of environmental hydrogen atoms on the tribological behaviors of diamond-like carbon films, LC Bai and N Srikanth and H Wu and F Liu and B Liu and K Zhou, TRIBOLOGY INTERNATIONAL, 99, 258-266 (2016). (DOI: 10.1016/j.triboint.2016.03.037) (abstract)
Stabilization of MgAl2O4 spinel surfaces via doping, MM Hasan and PP Dholabhai and RHR Castro and BP Uberuaga, SURFACE SCIENCE, 649, 138-145 (2016). (DOI: 10.1016/j.susc.2016.01.028) (abstract)
Pressure and temperature dependence of the oxygen self-diffusion activation volume in UO2 by a thermodynamical model, NV Sarlis and ES Skordas, SOLID STATE IONICS, 290, 121-123 (2016). (DOI: 10.1016/j.ssi.2016.04.016) (abstract)
Influence of Chain Stiffness, Grafting Density and Normal Load on the Tribological and Structural Behavior of Polymer Brushes: A Nonequilibrium-Molecular-Dynamics Study, MK Singh and P Ilg and RM Espinosa-Marzal and ND Spencer and M Kroger, POLYMERS, 8, 254 (2016). (DOI: 10.3390/polym8070254) (abstract)
Equilibrium diamond-like carbon nanostructures with cubic anisotropy: Elastic properties, DS Lisovenko and JA Baimova and LK Rysaeva and VA Gorodtsov and AI Rudskoy and SV Dmitriev, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 253, 1295-1302 (2016). (DOI: 10.1002/pssb.201600049) (abstract)
Negative Poisson's ratio in cubic materials along principal directions, DT Ho and SD Park and SY Kwon and TS Han and SY Kim, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 253, 1288-1294 (2016). (DOI: 10.1002/pssb.201600017) (abstract)
A simple model for solute-solvent separation through nanopores based on core-softened potentials, CKB de Vasconcelos and RJC Batista and MD Regis and TM Manhabosco and AB de Oliveira, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 453, 184-193 (2016). (DOI: 10.1016/j.physa.2016.02.035) (abstract)
Molecular dynamics study of radiation damage and microstructure evolution of zigzag single-walled carbon nanotubes under carbon ion incidence, H Li and XB Tang and FD Chen and H Huang and J Liu and D Chen, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 378, 31-37 (2016). (DOI: 10.1016/j.nimb.2016.04.043) (abstract)
Polymer nanofilms with enhanced microporosity by interfacial polymerization, MF Jimenez-Solomon and QL Song and KE Jelfs and M Munoz-Ibanez and AG Livingston, NATURE MATERIALS, 15, 760-+ (2016). (DOI: 10.1038/NMAT4638) (abstract)
The crucial effect of early-stage gelation on the mechanical properties of cement hydrates, K Ioannidou and M Kanduc and LN Li and D Frenkel and J Dobnikar and E Del Gado, Nature Communications, 7, 12106 (2016). (DOI: 10.1038/ncomms12106) (abstract)
Dispersion and shear-induced orientation of anisotropic nanoparticle filled polymer nanocomposites: insights from molecular dynamics simulation, ZJ Zheng and ZX Wang and L Wang and J Liu and YP Wu and LQ Zhang, NANOTECHNOLOGY, 27, 265704 (2016). (DOI: 10.1088/0957-4484/27/26/265704) (abstract)
Brittle-to-Ductile Transition in Metallic Glass Nanowires, D Sopu and A Foroughi and M Stoica and J Eckert, NANO LETTERS, 16, 4467-4471 (2016). (DOI: 10.1021/acs.nanolett.6b01636) (abstract)
Diffusion as a function of guest molecule length and functionalization in flexible metal-organic frameworks, B Zheng and LL Wang and L Du and Y Pan and Z Lai and KW Huang and HL Du, MATERIALS HORIZONS, 3, 355-361 (2016). (DOI: 10.1039/c6mh00047a) (abstract)
Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics, YT Yu and B Wang and MY Wang and G Sant and M Bauchy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 443, 148-154 (2016). (DOI: 10.1016/j.jnoncrysol.2016.03.026) (abstract)
Molecular dynamics study of atomic-level structure in monatomic metallic glass, S Trady and M Mazroui and A Hasnaoui and K Saadouni, JOURNAL OF NON-CRYSTALLINE SOLIDS, 443, 136-142 (2016). (DOI: 10.1016/j.jnoncrysol.2016.04.004) (abstract)
Investigation on tensile behaviors of diamond-like carbon films, LC Bai and N Srikanth and H Wu and Y Liu and B Liu and K Zhou, JOURNAL OF NON-CRYSTALLINE SOLIDS, 443, 8-16 (2016). (DOI: 10.1016/j.jnoncrysol.2016.03.025) (abstract)
Nonlocal damage modelling in clay/epoxy nanocomposites using a multiscale approach, M Silani and H Talebi and AM Hamouda and T Rabczuk, JOURNAL OF COMPUTATIONAL SCIENCE, 15, 18-23 (2016). (DOI: 10.1016/j.jocs.2015.11.007) (abstract)
Surface-Induced Phase of Tyrian Purple (6,6 '-Dibromoindigo): Thin Film Formation and Stability, M Truger and OM Roscioni and C Rothel and D Kriegner and C Simbrunner and R Ahmed and ED Glowacki and J Simbrunner and I Salzmann and AM Coclite and AOF Jones and R Resel, CRYSTAL GROWTH & DESIGN, 16, 3647-3655 (2016). (DOI: 10.1021/acs.cgd.6b00104) (abstract)
Development of a second-nearest-neighbor modified embedded atom method potential for silicon-phosphorus binary system, B Liu and H Zhang and JY Tao and ZR Liu and X Chen and YA Zhang, COMPUTATIONAL MATERIALS SCIENCE, 120, 1-12 (2016). (DOI: 10.1016/j.commatsci.2016.04.002) (abstract)
Stability of Cu-Nb layered nanocomposite from chemical bonding, U Saikia and MB Sahariah and R Pandey, CHEMICAL PHYSICS LETTERS, 655, 59-65 (2016). (DOI: 10.1016/j.cplett.2016.05.022) (abstract)
Shock response of Cu/graphene nanolayered composites, XJ Long and B Li and L Wang and JY Huang and J Zhu and SN Luo, CARBON, 103, 457-463 (2016). (DOI: 10.1016/j.carbon.2016.03.039) (abstract)
Amorphized graphene: A stiff material with low thermal conductivity, B Mortazavi and ZY Fan and LFC Pereira and A Harju and T Rabczuk, CARBON, 103, 318-326 (2016). (DOI: 10.1016/j.carbon.2016.03.007) (abstract)
Computational and experimental approaches for investigating nanoparticle-based drug delivery systems, M Ramezanpour and SSW Leung and KH Delgado-Magnero and BYM Bashe and J Thewalt and DP Tieleman, BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1858, 1688-1709 (2016). (DOI: 10.1016/j.bbamem.2016.02.028) (abstract)
Manipulating dislocation nucleation and shear resistance of bimetal interfaces by atomic steps, RF Zhang and IJ Beyerlein and SJ Zheng and SH Zhang and A Stukowski and TC Germann, ACTA MATERIALIA, 113, 194-205 (2016). (DOI: 10.1016/j.actamat.2016.05.015) (abstract)
Mechanistic Origin of the Ultrastrong Adhesion between Graphene and a-SiO2: Beyond van der Waals, S Kumar and D Parks and K Kamrin, ACS NANO, 10, 6552-6562 (2016). (DOI: 10.1021/acsnano.6b00382) (abstract)
Boundary scattering effect on the thermal conductivity of nanowires, YG Zhou and YG Yao and M Hu, SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 31, 074004 (2016). (DOI: 10.1088/0268-1242/31/7/074004) (abstract)
Molecular Dynamics Simulation of the Evolution of Interfacial Dislocation Network and Stress Distribution of a Ni-Based Single-Crystal Superalloy, YL Li and WP Wu and ZG Ruan, ACTA METALLURGICA SINICA- ENGLISH LETTERS, 29, 689-696 (2016). (DOI: 10.1007/s40195-016-0420-3) (abstract)
Nanoscale mechanical tailoring of interfaces using self-assembled monolayers, AP Awasthi and ME Grady and IH Kim and NR Sottos and PH Geubelle, MECHANICS OF MATERIALS, 98, 71-80 (2016). (DOI: 10.1016/j.mechmat.2016.04.003) (abstract)
When twins collide: Twin junctions in nanocrystalline nickel, SL Thomas and AH King and DJ Srolovitz, ACTA MATERIALIA, 113, 301-310 (2016). (DOI: 10.1016/j.actamat.2016.04.030) (abstract)
Interfaces and interphases in nanoglasses: Surface segregation effects and their implications on structural properties, O Adjaoud and K Albe, ACTA MATERIALIA, 113, 284-292 (2016). (DOI: 10.1016/j.actamat.2016.05.002) (abstract)
N and Ti adatom dynamics on stoichiometric polar TiN(111) surfaces, DG Sangiovanni and F Tasnadi and L Hultman and I Petrov and JE Greene and V Chirita, SURFACE SCIENCE, 649, 72-79 (2016). (DOI: 10.1016/j.susc.2016.01.031) (abstract)
Influences of Zr, Ce and Ba fission products on the surface properties of UO2: Atomistic simulations, HX Xiao and CS Long and XF Tian and HS Chen, SURFACE SCIENCE, 649, 1-6 (2016). (DOI: 10.1016/j.susc.2016.01.014) (abstract)
Molecular dynamics study of the behavior of nitromethanes enclosed inside carbon nanotube containers, SW Bae and SG Cho, JOURNAL OF MOLECULAR MODELING, 22, 147 (2016). (DOI: 10.1007/s00894-016-3013-1) (abstract)
Dislocation Nucleation in Nickel-Graphene Nanocomposites Under Mode I Loading, SE Muller and AK Nair, JOM, 68, 1909-1914 (2016). (DOI: 10.1007/s11837-016-1941-y) (abstract)
Benchmarking the penetration-resistance efficiency of multilayer graphene sheets due to spacing the graphene layers, S Sadeghzadeh, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 122, 655 (2016). (DOI: 10.1007/s00339-016-0186-5) (abstract)
Optimization of the Thermoelectric Figure of Merit in Crystalline C-60 with Intercalation Chemistry, JY Kim and JC Grossman, NANO LETTERS, 16, 4203-4209 (2016). (DOI: 10.1021/acs.nanolett.6b01073) (abstract)
Large-scale molecular dynamics simulations of TiN/TiN(001) epitaxial film growth, D Edstrom and DG Sangiovanni and L Hultman and I Petrov and JE Greene and V Chirita, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 34, 041509 (2016). (DOI: 10.1116/1.4953404) (abstract)
Multiscale diffusion method for simulations of long-time defect evolution with application to dislocation climb, KL Baker and WA Curtin, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 92, 297-312 (2016). (DOI: 10.1016/j.jmps.2016.04.006) (abstract)
The relationship between the formation of clusters containing tetrahedral molecules and the dynamic and thermodynamic anomalies of cooled TIP4P/2005 water, LV Sang, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 69, 40-44 (2016). (DOI: 10.3938/jkps.69.40) (abstract)
Delayed yield in colloidal gels: Creep, flow, and re-entrant solid regimes, BJ Landrum and WB Russel and RN Zia, JOURNAL OF RHEOLOGY, 60, 783-807 (2016). (DOI: 10.1122/1.4954640) (abstract)
Yielding in a strongly aggregated colloidal gel. Part I: 2D simulations, S Roy and MS Tirumkudulu, JOURNAL OF RHEOLOGY, 60, 559-574 (2016). (DOI: 10.1122/1.4948324) (abstract)
Optical Properties of Gold Nanoclusters Functionalized with a Small Organic Compound: Modeling by an Integrated Quantum-Classical Approach, X Li and V Carravetta and C Li and S Monti and Z Rinkevicius and H Aring;gren, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 3325-3339 (2016). (DOI: 10.1021/acs.jctc.6b00283) (abstract)
Shape and scale dependent diffusivity of colloidal nanoclusters and aggregates, MMT Alcanzare and STT Ollila and V Thakore and AM Laganapan and A Videcoq and M Cerbelaud and R Ferrando and T Ala-Nissila, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 225, 729-739 (2016). (DOI: 10.1140/epjst/e2015-50263-y) (abstract)
Formation of H-2-He substellar bodies in cold conditions Gravitational stability of binary mixtures in a phase transition, A Fuglistaler and D Pfenniger, ASTRONOMY & ASTROPHYSICS, 591, A100 (2016). (DOI: 10.1051/0004-6361/201526975) (abstract)
Thermo-mechanical effects in Majorana type quantum devices, AWJ Gielen and FOV Mackenzie, MICROELECTRONICS RELIABILITY, 62, 50-57 (2016). (DOI: 10.1016/j.microrel.2016.03.019) (abstract)
Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions, JMY Carrillo and Z Seibers and R Kumar and MA Matheson and JR Ankner and M Goswami and K Bhaskaran-Nair and WA Shelton and BG Sumpter and SM Kilbey, ACS NANO, 10, 7008-7022 (2016). (DOI: 10.1021/acsnano.6b03009) (abstract)
A Simple Analytical Model for Predicting the Collapsed State of Self- Attractive Semiflexible Polymers, WJ Huang and M Huang and Q Lei and RG Larson, POLYMERS, 8, 264 (2016). (DOI: 10.3390/polym8070264) (abstract)
Modeling wall effects in a micro-scale shock tube using hybrid MD-DSMC algorithm, DS Watvisave and BP Puranik and UV Bhandarkar, SHOCK WAVES, 26, 477-489 (2016). (DOI: 10.1007/s00193-015-0578-z) (abstract)
Non-equilibrium molecular dynamics simulation of gas flow in organic nanochannels, M Kazemi and A Takbiri-Borujeni, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 33, 1087-1094 (2016). (DOI: 10.1016/j.jngse.2016.05.068) (abstract)
Overcoming the minimum image constraint using the closest point search, DM Rogers, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 68, 197-205 (2016). (DOI: 10.1016/j.jmgm.2016.07.004) (abstract)
Thermo-mechanical properties of boron nitride nanoribbons: A molecular dynamics simulation study, SJ Mandizadeh and EK Goharshadi and G Akhlamadi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 68, 1-13 (2016). (DOI: 10.1016/j.jmgm.2016.05.008) (abstract)
Dislocation Nucleation on Grain Boundaries: Low Angle Twist and Asymmetric Tilt Boundaries, E Guleryuz and SD Mesarovic, CRYSTALS, 6, 77 (2016). (DOI: 10.3390/cryst6070077) (abstract)
Thermal transport across symmetric tilt grain boundaries in beta-SiC: Effect of dopants and temperature, N Goel and EB Webb and JM Rickman and A Oztekin and S Neti, AIP ADVANCES, 6, 075101 (2016). (DOI: 10.1063/1.4955431) (abstract)
Molecular Dynamics Study on the Effect of Temperature on Deformation Mechanism of Magnesium Nanopillars with Square Cross-Sections, S Xu and YF Guo, NANOSCIENCE AND NANOTECHNOLOGY LETTERS, 8, 603-606 (2016). (DOI: 10.1166/nnl.2016.2221) (abstract)
Linking dynamical heterogeneity to static amorphous order, P Charbonneau and E Dyer and J Lee and S Yaida, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 074004 (2016). (DOI: 10.1088/1742-5468/2016/07/074004) (abstract)
Transient effects of drying creep in nanoporous solids: understanding the effects of nanoscale energy barriers, R Sinko and M Vandamme and ZP Bazant and S Keten, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 472, 20160490 (2016). (DOI: 10.1098/rspa.2016.0490) (abstract)
Understanding the shape effect on the plasmonic response of small ligand coated nanoparticles, X Chen and L Jensen, JOURNAL OF OPTICS, 18, 074009 (2016). (DOI: 10.1088/2040-8978/18/7/074009) (abstract)
Molecular dynamics simulation of nanoscale surface diffusion of heterogeneous adatoms clusters, M Imran and F Hussain and M Rashid and M Ismail and H Ullah and YQ Cai and MA Javid and E Ahmad and SA Ahmad, CHINESE PHYSICS B, 25, 076601 (2016). (DOI: 10.1088/1674-1056/25/7/076601) (abstract)
Research on Interface Structure During Nanowelding with Molecular Dynamics and Experimental Method, X Liu and YR Wang and Y Zhao and SM Wang and W Liu and YF Zhang, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 16, 7551-7556 (2016). (DOI: 10.1166/jnn.2016.12704) (abstract)
Kinetics of Chain Exchange between Diblock Copolymer Micelles, A Prhashanna and SA Khan and SB Chen, MACROMOLECULAR THEORY AND SIMULATIONS, 25, 383-391 (2016). (DOI: 10.1002/mats.201600016) (abstract)
Describing the Diverse Geometries of Gold from Nanoclusters to Bulk-A First-Principles-Based Hybrid Bond-Order Potential, B Narayanan and A Kinaci and FG Sen and MJ Davis and SK Gray and MKY Chan and SKRS Sankaranarayanan, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 13787-13800 (2016). (DOI: 10.1021/acs.jpcc.6b02934) (abstract)
Libra: An Open-Source "Methodology Discovery" Library for Quantum and Classical Dynamics Simulations, AV Akimov, JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 1626-1649 (2016). (DOI: 10.1002/jcc.24367) (abstract)
Hierarchical structures of amorphous solids characterized by persistent homology, Y Hiraoka and T Nakamura and A Hirata and EG Escolar and K Matsue and Y Nishiura, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, 7035-7040 (2016). (DOI: 10.1073/pnas.1520877113) (abstract)
Effective interactions between nanoparticles: Creating temperature- independent solvation environments for self-assembly, HOS Yadav and G Shrivastav and M Agarwal and C Chakravarty, JOURNAL OF CHEMICAL PHYSICS, 144, 244901 (2016). (DOI: 10.1063/1.4954325) (abstract)
Striped gold nanoparticles: New insights from molecular dynamics simulations, V Velachi and D Bhandary and JK Singh and MNDS Cordeiro, JOURNAL OF CHEMICAL PHYSICS, 144, 244710 (2016). (DOI: 10.1063/1.4954980) (abstract)
Lithium concentration dependent structure and mechanics of amorphous silicon, HS Sitinamaluwa and MC Wang and G Will and W Senadeera and S Zhang and C Yan, JOURNAL OF APPLIED PHYSICS, 119, 245103 (2016). (DOI: 10.1063/1.4954683) (abstract)
How the toughness in metallic glasses depends on topological and chemical heterogeneity, Q An and K Samwer and MD Demetriou and MC Floyd and DO Duggins and WL Johnson and WA Goddard, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, 7053-7058 (2016). (DOI: 10.1073/pnas.1607506113) (abstract)
How Local Flexibility Affects Knot Positioning in Ring Polymers, E Orlandini and M Baiesi and F Zonta, MACROMOLECULES, 49, 4656-4662 (2016). (DOI: 10.1021/acs.macromol.6b00712) (abstract)
Accelerating ring-polymer molecular dynamics with parallel-replica dynamics, CY Lu and D Perez and AF Voter, JOURNAL OF CHEMICAL PHYSICS, 144, 244109 (2016). (DOI: 10.1063/1.4954311) (abstract)
Bond breaking in epoxy systems: A combined QM/MM approach, SA Barr and GS Kedziora and AM Ecker and JC Moller and RJ Berry and TD Breitzman, JOURNAL OF CHEMICAL PHYSICS, 144, 244904 (2016). (DOI: 10.1063/1.4954507) (abstract)
Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties, SM Rassoulinejad-Mousavi and YJ Mao and YW Zhang, JOURNAL OF APPLIED PHYSICS, 119, 244304 (2016). (DOI: 10.1063/1.4953676) (abstract)
Atomistically derived cohesive zone model of intergranular fracture in polycrystalline graphene, L Guin and JL Raphanel and JW Kysar, JOURNAL OF APPLIED PHYSICS, 119, 245107 (2016). (DOI: 10.1063/1.4954682) (abstract)
Nucleation of plasticity in nanoparticle collisions, EN Millan and DR Tramontina and HM Urbassek and EM Bringa, PHYSICAL REVIEW E, 93, 063004 (2016). (DOI: 10.1103/PhysRevE.93.063004) (abstract)
Thermal transport size effects in silicon membranes featuring nanopillars as local resonators, H Honarvar and L Yang and MI Hussein, APPLIED PHYSICS LETTERS, 108, 263101 (2016). (DOI: 10.1063/1.4954739) (abstract)
Free energy of solvation and Henry's law solubility constants for mono-, di- and tri-ethylene glycol in water and methane, R Olsen and B Kvamme and T Kuznetsova, FLUID PHASE EQUILIBRIA, 418, 152-159 (2016). (DOI: 10.1016/j.fluid.2015.10.019) (abstract)
A Weeks-Chandler-Andersen based potential fitting procedure for molecular dynamics simulations of the calcite-water interface, S Sjoblom and B Kvamme and T Kuznetsova, FLUID PHASE EQUILIBRIA, 418, 62-73 (2016). (DOI: 10.1016/j.fluid.2015.09.001) (abstract)
Continuous melting through a hexatic phase in confined bilayer water, J Zubeltzu and F Corsetti and MV Fernandez-Serra and E Artacho, PHYSICAL REVIEW E, 93, 062137 (2016). (DOI: 10.1103/PhysRevE.93.062137) (abstract)
Influence of dipolar interactions on the magnetic susceptibility spectra of ferrofluids, JO Sindt and PJ Camp and SS Kantorovich and EA Elfimova and AO Ivanov, PHYSICAL REVIEW E, 93, 063117 (2016). (DOI: 10.1103/PhysRevE.93.063117) (abstract)
Atomistic simulation of frictional anisotropy on quasicrystal approximant surfaces, ZJ Ye and A Martini and P Thiel and HH Lovelady and K McLaughlin and DA Rabson, PHYSICAL REVIEW B, 93, 235438 (2016). (DOI: 10.1103/PhysRevB.93.235438) (abstract)
Modeling of Forced Desorption Processes in a Regenerable Graphene Sorbent for Elemental Mercury Capture, AY Galashev, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 13263-13274 (2016). (DOI: 10.1021/acs.jpcc.6b02826) (abstract)
Adsorption of Protein on a Au Surface Studied by All-Atom Atomistic Simulations, AR Wei and C Deng, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 13103-13112 (2016). (DOI: 10.1021/acs.jpcc.6b03523) (abstract)
Investigating Grain Boundary Structures and Energetics of Rutile with Reactive Molecular Dynamics, PJ Shamberger and JL Wohlwend and AK Roy and AA Voevodin, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 13049-13062 (2016). (DOI: 10.1021/acs.jpcc.6b02695) (abstract)
Neutron Scattering of Residual Hydrogen in 1,4-Dioxane-d(8) Liquid: Understanding Measurements with Molecular Dynamics Simulations, VF de Almeida and HJ Liu and KW Herwig and MK Kidder, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 5455-5469 (2016). (DOI: 10.1021/acs.jpcb.6b00872) (abstract)
Molecular Dynamics Simulations of Aldol Condensation Catalyzed by Alkylamine-Functionalized Crystalline Silica Surfaces, KC Kim and EG Moschetta and CW Jones and SS Jang, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 7664-7672 (2016). (DOI: 10.1021/jacs.6b03309) (abstract)
Effect of crystalline/amorphous interfaces on thermal transport across confined thin films and superlattices, A Giri and JL Braun and PE Hopkins, JOURNAL OF APPLIED PHYSICS, 119, 235305 (2016). (DOI: 10.1063/1.4953683) (abstract)
Protein-Mineral Interactions: Molecular Dynamics Simulations Capture Importance of Variations in Mineral Surface Composition and Structure, A Andersen and PN Reardon and SS Chacon and NP Qafoku and NM Washton and M Kleber, LANGMUIR, 32, 6194-6209 (2016). (DOI: 10.1021/acs.langmuir.6b01198) (abstract)
Critical role of morphology on the dielectric constant of semicrystalline polyolefins, M Misra and A Mannodi-Kanakkithodi and TC Chung and R Ramprasad and SK Kumar, JOURNAL OF CHEMICAL PHYSICS, 144, 234905 (2016). (DOI: 10.1063/1.4953182) (abstract)
Relationship between the line of density anomaly and the lines of melting, crystallization, cavitation, and liquid spinodal in coarse- grained water models, JB Lu and C Chakravarty and V Molinero, JOURNAL OF CHEMICAL PHYSICS, 144, 234507 (2016). (DOI: 10.1063/1.4953854) (abstract)
Evolution of shear banding flows in metallic glasses characterized by molecular dynamics, L Yao and YW Luan, JOURNAL OF APPLIED PHYSICS, 119, 234303 (2016). (DOI: 10.1063/1.4953816) (abstract)
Strain engineering for mechanical properties in graphene nanoribbons revisited: The warping edge effect, JW Jiang, JOURNAL OF APPLIED PHYSICS, 119, 234301 (2016). (DOI: 10.1063/1.4954019) (abstract)
The kinetic origin of delayed yielding in metallic glasses, YF Ye and XD Liu and S Wang and J Fan and CT Liu and Y Yang, APPLIED PHYSICS LETTERS, 108, 251901 (2016). (DOI: 10.1063/1.4954376) (abstract)
Improved oil recovery in nanopores: NanoIOR, JM de Almeida and CR Miranda, SCIENTIFIC REPORTS, 6, 28128 (2016). (DOI: 10.1038/srep28128) (abstract)
Elastic moduli and vibrational modes in jammed particulate packings, H Mizuno and K Saitoh and LE Silbert, PHYSICAL REVIEW E, 93, 062905 (2016). (DOI: 10.1103/PhysRevE.93.062905) (abstract)
Structural properties of Al and TiAl3 metallic glasses: An embedded atom method study, M Tahiri and S Trady and A Hasnaoui and M Mazroui and K Saadouni and K Sbiaai, MODERN PHYSICS LETTERS B, 30, 1650170 (2016). (DOI: 10.1142/S0217984916501700) (abstract)
Nanostructural control of methane release in kerogen and its implications to wellbore production decline, TA Ho and LJ Criscenti and YF Wang, SCIENTIFIC REPORTS, 6, 28053 (2016). (DOI: 10.1038/srep28053) (abstract)
Molecular Dynamics Simulations of Carbon Dioxide, Methane, and Their Mixture in Montmorillonite Clay Hydrates, A Kadoura and AKN Nair and SY Sun, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 12517-12529 (2016). (DOI: 10.1021/acs.jpcc.6b02748) (abstract)
Cation and Water Structure, Dynamics, and Energetics in Smectite Clays: A Molecular Dynamics Study of Ca-Hectorite, N Loganathan and AO Yazaydin and GM Bowers and AG Kalinichev and RJ Kirkpatrick, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 12429-12439 (2016). (DOI: 10.1021/acs.jpcc.6b00230) (abstract)
Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors, P Ray and S Dohm and T Husch and C Schutter and KA Persson and A Balducci and B Kirchner and M Korth, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 12325-12336 (2016). (DOI: 10.1021/acs.jpcc.6b00891) (abstract)
Jumping Diffusion of Water Intercalated in Layered Double Hydroxides, M Chen and W Shen and XC Lu and R Zhu and HP He and JX Zhu, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 12924-12931 (2016). (DOI: 10.1021/acs.jpcc.6b04001) (abstract)
Uncertainties in the Capillary Filling of Heterogeneous Water Nanochannels, F Ramazani and F Ebrahimi, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 12871-12878 (2016). (DOI: 10.1021/acs.jpcc.6b03182) (abstract)
Shockwave Energy Dissipation in Metal-Organic Framework MOF-5, K Banlusan and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 12463-12471 (2016). (DOI: 10.1021/acs.jpcc.6b02283) (abstract)
Ab Initio Molecular Dynamics Simulations of an Excess Proton in a Triethylene Glycol-Water Solution: Solvation Structure, Mechanism, and Kinetics, MT McDonnell and HX Xu and DJ Keffer, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 5223-5242 (2016). (DOI: 10.1021/acs.jpcb.6b02445) (abstract)
Size-Dependent Thermal Behaviors of 5-Fold Twinned Silver Nanowires: A Computational Study, HL Chen and SP Ju and SL Wang and CT Pan and CW Huang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 12840-12849 (2016). (DOI: 10.1021/acs.jpcc.6b02412) (abstract)
Dynamical crossover in supercritical core-softened fluids, EA Gaiduk and YD Fomin and VN Ryzhov and EN Tsiok and VV Brazhkin, FLUID PHASE EQUILIBRIA, 417, 237-241 (2016). (DOI: 10.1016/j.fluid.2016.02.046) (abstract)
Multiresolution molecular mechanics: Adaptive analysis, E Biyikli and AC To, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 305, 682-702 (2016). (DOI: 10.1016/j.cma.2016.02.038) (abstract)
Coupling a reactive potential with a harmonic approximation for atomistic simulations of material failure, IG Tejada and L Brochard and T Lelievre and G Stoltz and F Legoll and E Cances, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 305, 422-440 (2016). (DOI: 10.1016/j.cma.2016.03.011) (abstract)
The wetting properties of Li droplet on Cu surfaces: A molecular dynamics study, X Chen and XG Sun and HQ Deng and SF Xiao and XL Gan and XF Li and WY Hu, COMPUTATIONAL MATERIALS SCIENCE, 119, 114-119 (2016). (DOI: 10.1016/j.commatsci.2016.03.045) (abstract)
Interplay of dislocation-based plasticity and phase transformation during Si nanoindentation, ZB Zhang and A Stukowski and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 119, 82-89 (2016). (DOI: 10.1016/j.commatsci.2016.03.039) (abstract)
Viscoelastic properties of randomly entangled carbon nanotube networks under cyclic tension loading, C Wang and SH Chen, COMPUTATIONAL MATERIALS SCIENCE, 119, 46-51 (2016). (DOI: 10.1016/j.commatsci.2016.03.037) (abstract)
A ReaxFF molecular dynamics study on the mechanism of organic sulfur transformation in the hydropyrolysis process of lignite, YH Liang and F Wang and H Zhang and JP Wang and YY Li and GY Li, FUEL PROCESSING TECHNOLOGY, 147, 32-40 (2016). (DOI: 10.1016/j.fuproc.2015.09.007) (abstract)
Compaction and plasticity in nanofoams induced by shock waves: A molecular dynamics study, N Gunkelmann and Y Rosandi and CJ Ruestes and EM Bringa and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 119, 27-32 (2016). (DOI: 10.1016/j.commatsci.2016.03.035) (abstract)
Mechanical characteristics of CNT-reinforced metallic glass nanocomposites by molecular dynamics simulations, R Rezaei and M Shariati and H Tavakoli-Anbaran and C Deng, COMPUTATIONAL MATERIALS SCIENCE, 119, 19-26 (2016). (DOI: 10.1016/j.commatsci.2016.03.036) (abstract)
The initial stage of surface modification of magnesium alloys by high intensity pulse ions beam, P Li and ZH Liu and ZP Zhang, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 377, 30-36 (2016). (DOI: 10.1016/j.nimb.2016.04.010) (abstract)
Molecular dynamics study of brittle fracture in epoxy-based thermoset polymer, B Koo and N Subramanian and A Chattopadhyay, COMPOSITES PART B-ENGINEERING, 95, 433-439 (2016). (DOI: 10.1016/j.compositesb.2016.04.012) (abstract)
Interdiffusion cross crystal-amorphous interface: An atomistic simulation, YY Zhu and GL Liao and TL Shi and ZR Tang and M Li, ACTA MATERIALIA, 112, 378-389 (2016). (DOI: 10.1016/j.actamat.2016.04.032) (abstract)
Comparative atomic-scale hydration of the ceramide and phosphocholine headgroup in solution and bilayer environments, RJ Gillams and CD Lorenz and SE McLain, JOURNAL OF CHEMICAL PHYSICS, 144, 225101 (2016). (DOI: 10.1063/1.4952444) (abstract)
Ethane adsorption on aggregates of dahlia-like nanohorns: experiments and computer simulations, BA Russell and AD Migone and J Petucci and MM Calbi and M Yudasaka and S Iijima, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 15436-15446 (2016). (DOI: 10.1039/c6cp01861k) (abstract)
Oxygen diffusion in ThO2-CeO2 and ThO2-UO2 solid solutions from atomistic calculations, DS Aidhy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 15019-15024 (2016). (DOI: 10.1039/c6cp01214k) (abstract)
The structural and dynamical aspects of boron nitride nanotubes under high velocity impacts, LD Machado and S Ozden and C Tiwary and PAS Autreto and R Vajtai and EV Barrera and DS Galvao and PM Ajayan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 14776-14781 (2016). (DOI: 10.1039/c6cp01949h) (abstract)
Non-equilibrium simulations of thermally induced electric fields in water, P Wirnsberger and D Fijan and A Saric and M Neumann and C Dellago and D Frenkel, JOURNAL OF CHEMICAL PHYSICS, 144, 224102 (2016). (DOI: 10.1063/1.4953036) (abstract)
Comparing two tetraalkylammonium ionic liquids. I. Liquid phase structure, TA Lima and VH Paschoal and LFO Faria and MCC Ribeiro and C Giles, JOURNAL OF CHEMICAL PHYSICS, 144, 224504 (2016). (DOI: 10.1063/1.4953414) (abstract)
Predicting the Self-Assembly of Superparamagnetic Colloids under Magnetic Fields, J Faraudo and JS Andreu and C Calero and J Camacho, ADVANCED FUNCTIONAL MATERIALS, 26, 3837-3858 (2016). (DOI: 10.1002/adfm.201504839) (abstract)
Interaction parameters between carbon nanotubes and water in Dissipative Particle Dynamics, M Vo and DV Papavassiliou, MOLECULAR SIMULATION, 42, 737-744 (2016). (DOI: 10.1080/08927022.2015.1089989) (abstract)
Comment on 'Parametrization of Stillinger-Weber potential based on a valence force field model: application to single-layer MoS2 and black phosphorus', D Midtvedt and A Croy, NANOTECHNOLOGY, 27, 238001 (2016). (DOI: 10.1088/0957-4484/27/23/238001) (abstract)
Thermal stability of a free nanotube from single-layer black phosphorus, K Cai and J Wan and N Wei and HF Cai and QH Qin, NANOTECHNOLOGY, 27, 235703 (2016). (DOI: 10.1088/0957-4484/27/23/235703) (abstract)
Metal 100 Nanowires with Negative Poisson's Ratio, DT Ho and SY Kwon and SY Kim, SCIENTIFIC REPORTS, 6, 27560 (2016). (DOI: 10.1038/srep27560) (abstract)
Cluster Evolution at Early Stages of 1,3,5-Triamino-2,4,6-trinitrobenzene under Various Heating Conditions: A Molecular Reactive Force Field Study, YS Wen and XG Xue and XP Long and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 3929-3937 (2016). (DOI: 10.1021/acs.jpca.6b03795) (abstract)
Structural disorder in metallic glass-forming liquids, SP Pan and SD Feng and LM Wang and JW Qiao and XF Niu and BS Dong and WM Wang and JY Qin, SCIENTIFIC REPORTS, 6, 27708 (2016). (DOI: 10.1038/srep27708) (abstract)
First-Principles Predictions of Structure Function Relationships of Graphene-Supported Platinum Nanoclusters, HB Shi and SM Auerbach and A Ramasubramaniam, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 11899-11909 (2016). (DOI: 10.1021/acs.jpcc.6b01288) (abstract)
Molecular Dynamics Simulation of the Effects of the Carbon-Water Interaction Parameters on the Nanofluidic Energy Absorption System, SH Ganjiani and AH Nezhad, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 11864-11870 (2016). (DOI: 10.1021/acs.jpcc.6b00421) (abstract)
Limits of stability in supported graphene nanoribbons subject to bending, T Korhonen and P Koskinen, PHYSICAL REVIEW B, 93, 245405 (2016). (DOI: 10.1103/PhysRevB.93.245405) (abstract)
Wettability modified nanoporous ceramic membrane for simultaneous residual heat and condensate recovery, HW Hu and GH Tang and D Niu, SCIENTIFIC REPORTS, 6, 27274 (2016). (DOI: 10.1038/srep27274) (abstract)
Classical model of negative thermal expansion in solids with expanding bonds, JT Schick and AM Rappe, PHYSICAL REVIEW B, 93, 214304 (2016). (DOI: 10.1103/PhysRevB.93.214304) (abstract)
Structural transition in sputter-deposited amorphous germanium films by aging at ambient temperature, M Okugawa and R Nakamura and M Ishimaru and K Watanabe and H Yasuda and H Numakura, JOURNAL OF APPLIED PHYSICS, 119, 214309 (2016). (DOI: 10.1063/1.4953234) (abstract)
Thermal rectification in silicon by a graded distribution of defects, R Dettori and C Melis and R Rurali and L Colombo, JOURNAL OF APPLIED PHYSICS, 119, 215102 (2016). (DOI: 10.1063/1.4953142) (abstract)
Thermal transport in bismuth telluride quintuple layer: mode-resolved phonon properties and substrate effects, C Shao and H Bao, SCIENTIFIC REPORTS, 6, 27492 (2016). (DOI: 10.1038/srep27492) (abstract)
Graphene kirigami as a platform for stretchable and tunable quantum dot arrays, DA Bahamon and ZN Qi and HS Park and VM Pereira and DK Campbell, PHYSICAL REVIEW B, 93, 235408 (2016). (DOI: 10.1103/PhysRevB.93.235408) (abstract)
Critical thickness for interface misfit dislocation formation in two- dimensional materials, BC McGuigan and P Pochet and HT Johnson, PHYSICAL REVIEW B, 93, 214103 (2016). (DOI: 10.1103/PhysRevB.93.214103) (abstract)
Unveiling atomic-scale features of inherent heterogeneity in metallic glass by molecular dynamics simulations, YC Hu and PF Guan and MZ Li and CT Liu and Y Yang and HY Bai and WH Wang, PHYSICAL REVIEW B, 93, 214202 (2016). (DOI: 10.1103/PhysRevB.93.214202) (abstract)
Transition of thermal rectification in silicon nanocones, ZW Zhang and YP Chen and YE Xie and SB Zhang, APPLIED THERMAL ENGINEERING, 102, 1075-1080 (2016). (DOI: 10.1016/j.applthermaleng.2016.03.083) (abstract)
Eigenstress model for electrochemistry of solid surfaces, HX Ma and XL Xiong and PP Gao and X Li and Y Yan and AA Volinsky and YJ Su, SCIENTIFIC REPORTS, 6, 26897 (2016). (DOI: 10.1038/srep26897) (abstract)
Dramatically growing shear rigidity length scale in the supercooled glass former NiZr2, NB Weingartner and R Soklaski and KF Kelton and Z Nussinov, PHYSICAL REVIEW B, 93, 214201 (2016). (DOI: 10.1103/PhysRevB.93.214201) (abstract)
Electrodynamics-molecular dynamics simulations of the stability of Cu nanotips under high electric field, M Veske and S Parviainen and V Zadin and A Aabloo and F Djurabekova, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 215301 (2016). (DOI: 10.1088/0022-3727/49/21/215301) (abstract)
A method for measuring rotation of a thermal carbon nanomotor using centrifugal effect, K Cai and JZ Yu and J Shi and QH Qin, SCIENTIFIC REPORTS, 6, 27338 (2016). (DOI: 10.1038/srep27338) (abstract)
Experimental evidence for thermal generation of interstitials in a metallic crystal near the melting temperature, EV Safonova and YP Mitrofanov and RA Konchakov and AY Vinogradov and NP Kobelev and VA Khonik, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 215401 (2016). (DOI: 10.1088/0953-8984/28/21/215401) (abstract)
Surface Wetting Study via Pseudocontinuum Modeling, M Makaremi and MS Jhon and MS Mauter and LT Biegler, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 11528-11534 (2016). (DOI: 10.1021/acs.jpcc.6b02142) (abstract)
Viscosity of Water under Electric Field: Anisotropy Induced by Redistribution of Hydrogen Bonds, DY Zong and H Hu and YY Duan and Y Sun, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 4818-4827 (2016). (DOI: 10.1021/acs.jpcb.6b01686) (abstract)
Strain rate effects on compressive behavior of covalently bonded CNT networks, L Kirkayak, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 80, 168-175 (2016). (DOI: 10.1016/j.physe.2016.02.004) (abstract)
Heat-pulse rectification in graphene Y junctions: A molecular dynamics simulations, F Pan and CH Li and XN Fu and F Wang and Q Sun and Y Jia, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 80, 43-47 (2016). (DOI: 10.1016/j.physe.2015.12.026) (abstract)
Molecular simulations of stress wave propagation and perforation of graphene sheets under transverse impact, BZ Haque and SC Chowdhury and JW Gillespie, CARBON, 102, 126-140 (2016). (DOI: 10.1016/j.carbon.2016.02.033) (abstract)
Interfacial thermal resistance between the graphene-coated copper and liquid water, AT Pham and M Barisik and B Kim, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 97, 422-431 (2016). (DOI: 10.1016/j.ijheatmasstransfer.2016.02.040) (abstract)
Effect of strain and temperature on the threshold displacement energy in body-centered cubic iron, B Beeler and M Asta and P Hosemann and N Gronbech-Jensen, JOURNAL OF NUCLEAR MATERIALS, 474, 113-119 (2016). (DOI: 10.1016/j.jnucmat.2016.03.017) (abstract)
Construction of ternary Ni-Al-Ta potential and its application in the effect of Ta on 110 edge dislocation slipping in gamma '(Ni3Al), QN Fan and CY Wang and T Yu, COMPUTATIONAL MATERIALS SCIENCE, 118, 288-296 (2016). (DOI: 10.1016/j.commatsci.2016.03.017) (abstract)
Stability of vacancy clusters in nickel: A molecular statics study, K Lounis and H Zenia and EH Megchiche and C Mijoule, COMPUTATIONAL MATERIALS SCIENCE, 118, 279-287 (2016). (DOI: 10.1016/j.commatsci.2016.03.026) (abstract)
A QM/MM approach for low-symmetry defects in metals, L Huber and B Grabowski and M Militzer and J Neugebauer and J Rottler, COMPUTATIONAL MATERIALS SCIENCE, 118, 259-268 (2016). (DOI: 10.1016/j.commatsci.2016.03.028) (abstract)
Generation of polycrystalline material at the atomic scale, B Mantisi, COMPUTATIONAL MATERIALS SCIENCE, 118, 245-250 (2016). (DOI: 10.1016/j.commatsci.2016.03.002) (abstract)
Fracture of nanoscale Cu/Ag bimaterials with an interface crack, CB Cui and HG Beom, COMPUTATIONAL MATERIALS SCIENCE, 118, 133-138 (2016). (DOI: 10.1016/j.commatsci.2016.03.015) (abstract)
Energetics of point defect interacting with bi-crystal Sigma 3 copper grain boundaries, WS Yu and SP Shen and QF Liu, COMPUTATIONAL MATERIALS SCIENCE, 118, 47-55 (2016). (DOI: 10.1016/j.commatsci.2016.02.038) (abstract)
Ordered structures in III-Nitride ternary alloys, T Pavloudis and J Kioseoglou and T Karakostas and P Komninou, COMPUTATIONAL MATERIALS SCIENCE, 118, 22-31 (2016). (DOI: 10.1016/j.commatsci.2016.02.036) (abstract)
Molecular dynamics simulation of the indentation of nanoscale films on a substrate, AV Redkov and AV Osipov and SA Kukushkin, TECHNICAL PHYSICS LETTERS, 42, 639-643 (2016). (DOI: 10.1134/S1063785016060274) (abstract)
Role of hydrogen in volatile behaviour of defects in SiO2-based electronic devices, Y Wimmer and A El-Sayed and W Gos and T Grasser and AL Shluger, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 472, 20160009 (2016). (DOI: 10.1098/rspa.2016.0009) (abstract)
Optical Properties of Strained Wurtzite Gallium Phosphide Nanowires, J Greil and S Assali and Y Isono and A Belabbes and F Bechstedt and FOV Mackenzie and AY Silov and EPAM Bakkers and JEM Haverkort, NANO LETTERS, 16, 3703-3709 (2016). (DOI: 10.1021/acs.nanolett.6b01038) (abstract)
Nanomechanics of phospholipid bilayer failure under strip biaxial stretching using molecular dynamics, MA Murphy and MF Horstemeyer and SR Gwaltney and T Stone and M LaPlaca and J Liao and L Williams and R Prabhu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 055008 (2016). (DOI: 10.1088/0965-0393/24/5/055008) (abstract)
Viscoelastic damping behavior of structural bamboo material and its microstructural origins, MK Habibi and LH Tam and D Lau and Y Lu, MECHANICS OF MATERIALS, 97, 184-198 (2016). (DOI: 10.1016/j.mechmat.2016.03.002) (abstract)
Impact of surface charge density and motor force upon polyelectrolyte packaging in viral capsids, QQ Cao and M Bachmann, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 54, 1054-1065 (2016). (DOI: 10.1002/polb.24019) (abstract)
Mobility of hydrogen-helium clusters in tungsten studied by molecular dynamics, P Grigorev and D Terentyev and G Bonny and EE Zhurkin and G van Oost and JM Noterdaeme, JOURNAL OF NUCLEAR MATERIALS, 474, 143-149 (2016). (DOI: 10.1016/j.jnucmat.2016.03.022) (abstract)
Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms, M Chen and XW Jiang and HL Zhuang and LW Wang and EA Carter, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 2950-2963 (2016). (DOI: 10.1021/acs.jctc.6b00326) (abstract)
Hybrid MPI/OpenMP Implementation of the ORAC Molecular Dynamics Program for Generalized Ensemble and Fast Switching Alchemical Simulations, P Procacci, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 56, 1117-1121 (2016). (DOI: 10.1021/acs.jcim.6b00151) (abstract)
Zener Pinning of Grain Boundaries and Structural Stability of Immiscible Alloys, RK Koju and KA Darling and LJ Kecskes and Y Mishin, JOM, 68, 1596-1604 (2016). (DOI: 10.1007/s11837-016-1899-9) (abstract)
Molecular dynamics modeling of NiTi superelasticity in presence of nanoprecipitates, P Chowdhury and L Patriarca and GW Ren and H Sehitoglu, INTERNATIONAL JOURNAL OF PLASTICITY, 81, 152-167 (2016). (DOI: 10.1016/j.ijplas.2016.01.011) (abstract)
Nanoparticle-mediated evaporation at liquid-vapor interfaces, X Yong and SY Qin and TJ Singler, EXTREME MECHANICS LETTERS, 7, 90-103 (2016). (DOI: 10.1016/j.eml.2016.04.001) (abstract)
Ultrasound driven aggregation-A novel method to assemble ceramic nanoparticles, ZJ Yao and H Zhang and YL Hu and JJ Bian and GF Wang and J Lu and XR Niu, EXTREME MECHANICS LETTERS, 7, 71-77 (2016). (DOI: 10.1016/j.eml.2016.03.015) (abstract)
Effect of interlayer sliding on the estimation of elastic modulus of multilayer graphene in nanoindentation simulation, J Han and S Ryu and DK Kim and W Woo and D Sohn, EPL, 114, 68001 (2016). (DOI: 10.1209/0295-5075/114/68001) (abstract)
Potential Optimization Software for Materials (POSMat), JA Martinez and A Chernatynskiy and DE Yilmaz and T Liang and SB Sinnott and SR Phillpot, COMPUTER PHYSICS COMMUNICATIONS, 203, 201-211 (2016). (DOI: 10.1016/j.cpc.2016.01.015) (abstract)
Efficient neighbor list calculation for molecular simulation of colloidal systems using graphics processing units, MP Howard and JA Anderson and A Nikoubashman and SC Glotzer and AZ Panagiotopoulos, COMPUTER PHYSICS COMMUNICATIONS, 203, 45-52 (2016). (DOI: 10.1016/j.cpc.2016.02.003) (abstract)
Mode-I stress intensity factor in single layer graphene sheets, MQ Le and RC Batra, COMPUTATIONAL MATERIALS SCIENCE, 118, 251-258 (2016). (DOI: 10.1016/j.commatsci.2016.03.027) (abstract)
Study of the minimum depth of material removal in nanoscale mechanical machining of single crystalline copper, PZ Zhu and FZ Fang, COMPUTATIONAL MATERIALS SCIENCE, 118, 192-202 (2016). (DOI: 10.1016/j.commatsci.2016.03.023) (abstract)
Effect of non-covalent functionalisation on thermal and mechanical properties of graphene-polymer nanocomposites, Y Wang and CH Yang and YW Mai and YY Zhang, CARBON, 102, 311-318 (2016). (DOI: 10.1016/j.carbon.2016.02.069) (abstract)
On the Interfacial Properties of Polymers/Functionalized Single-Walled Carbon Nanotubes, R Ansari and S Rouhi and S Ajori, BRAZILIAN JOURNAL OF PHYSICS, 46, 361-369 (2016). (DOI: 10.1007/s13538-016-0410-y) (abstract)
Anisotropic thermal transport property of defect-free GaN, WJ Ju and ZY Zhou and ZY Wei, AIP ADVANCES, 6, 065328 (2016). (DOI: 10.1063/1.4955185) (abstract)
Homogeneous hydride formation path in alpha-Zr: Molecular dynamics simulations with the charge-optimized many-body potential, YF Zhang and XM Bai and JG Yu and MR Tonks and MJ Noordhoek and SR Phillpot, ACTA MATERIALIA, 111, 357-365 (2016). (DOI: 10.1016/j.actamat.2016.03.079) (abstract)
Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires, GA Nematollahi and B Grabowski and D Raabe and J Neugebauer, ACTA MATERIALIA, 111, 321-334 (2016). (DOI: 10.1016/j.actamat.2016.03.052) (abstract)
Densification dependent yield criteria for sodium silicate glasses - An atomistic simulation approach, G Molnar and P Ganster and A Tanguy and E Barthel and G Kermouche, ACTA MATERIALIA, 111, 129-137 (2016). (DOI: 10.1016/j.actamat.2016.03.053) (abstract)
Influence of platelet aspect ratio on the mechanical behaviour of bio- inspired nanocomposites using molecular dynamics, S Mathiazhagan and S Anup, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 59, 21-40 (2016). (DOI: 10.1016/j.jmbbm.2015.12.008) (abstract)
Nanomechanics analysis of perfect and defected graphene sheets via a novel atomic-scale finite element method, M Malakouti and A Montazeri, SUPERLATTICES AND MICROSTRUCTURES, 94, 1-12 (2016). (DOI: 10.1016/j.spmi.2016.03.049) (abstract)
Finite-size effects on the molecular dynamics simulation of fast-ion conductors: A case study of lithium garnet oxide Li7La3Zr2O12, MJ Klenk and W Lai, SOLID STATE IONICS, 289, 143-149 (2016). (DOI: 10.1016/j.ssi.2016.03.002) (abstract)
Disentangling the role of structure and friction in shear jamming, HA Vinutha and S Sastry, NATURE PHYSICS, 12, 578-+ (2016). (DOI: 10.1038/NPHYS3658) (abstract)
Simple model for effective thermal conductivity of bulk nanostructured materials, CJ Choi and N Roberts, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 104, 13-19 (2016). (DOI: 10.1016/j.ijthermalsci.2015.12.015) (abstract)
Molecular dynamics prediction and experimental evidence for density of normal and metastable liquid zirconium, HP Wang and SJ Yang and L Hu and B Wei, CHEMICAL PHYSICS LETTERS, 653, 112-116 (2016). (DOI: 10.1016/j.cplett.2016.04.074) (abstract)
Fully atomistic molecular dynamics simulation of nanosilica-filled crosslinked polybutadiene, AS Pavlov and PG Khalatur, CHEMICAL PHYSICS LETTERS, 653, 90-95 (2016). (DOI: 10.1016/j.cplett.2016.04.061) (abstract)
Long-lived discrete breathers in free-standing graphene, A Fraile and EN Koukaras and K Papagelis and N Lazarides and GP Tsironis, CHAOS SOLITONS & FRACTALS, 87, 262-267 (2016). (DOI: 10.1016/j.chaos.2016.04.015) (abstract)
Critical length scale controls adhesive wear mechanisms, R Aghababaei and DH Warner and JF Molinari, NATURE COMMUNICATIONS, 7, 11816 (2016). (DOI: 10.1038/ncomms11816) (abstract)
Time-Scaling in Atomistics and the Rate-Dependent Mechanical Behavior of Nanostructures, X Yan and P Sharma, NANO LETTERS, 16, 3487-3492 (2016). (DOI: 10.1021/acs.nanolett.6b00117) (abstract)
Molecular dynamics simulation of grain boundary geometry on crack propagation of bi-crystal aluminum, W Fang and HX Xie and FX Yin and J Li and DF Khan and Q Fang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 666, 314-319 (2016). (DOI: 10.1016/j.msea.2016.04.077) (abstract)
A molecular dynamics evaluation of the effect of dopant addition on grain boundary diffusion in tin: Implication for whisker growth, S Banerjee and I Dutta and BS Majumdar, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 666, 191-198 (2016). (DOI: 10.1016/j.msea.2016.04.049) (abstract)
Thermoelectric Properties of Pristine and Doped Graphene Nanosheets and Graphene Nanoribbons: Part I, SV Muley and NM Ravindra, JOM, 68, 1653-1659 (2016). (DOI: 10.1007/s11837-016-1871-8) (abstract)
Atomic-Scale Studies of Defect Interactions with Homo- and Heterophase Interfaces, E Martinez and BP Uberuaga and IJ Beyerlein, JOM, 68, 1616-1624 (2016). (DOI: 10.1007/s11837-016-1887-0) (abstract)
Size dependence of the fracture toughness of copper nanostrips under tension, GH Lee and JH Kim and HG Beom, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 30, 2497-2505 (2016). (DOI: 10.1007/s12206-016-0509-7) (abstract)
Thermodynamic and transport properties of spiro-(1,1 ')-bipyrrolidinium tetrafluoroborate and acetonitrile mixtures: A molecular dynamics study, QY Zhang and P Xie and X Wang and XW Yu and ZQ Shi and SH Zhao, CHINESE PHYSICS B, 25, 066102 (2016). (DOI: 10.1088/1674-1056/25/6/066102) (abstract)
Influence of Copolyester Composition on Adhesion to Soda-Lime Glass via Molecular Dynamics Simulations, B Hanson and J Hofmann and MA Pasquinelli, ACS APPLIED MATERIALS & INTERFACES, 8, 13583-13589 (2016). (DOI: 10.1021/acsami.6b01851) (abstract)
Equilibrium moisture content of a crosslinked epoxy network via molecular dynamics simulations, MT Stoffels and MP Staiger and CM Bishop, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 055002 (2016). (DOI: 10.1088/0965-0393/24/5/055002) (abstract)
Atomistic simulations of material damping in amorphous silicon nanoresonators, S Mukherjee and J Song and S Vengallatore, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 055015 (2016). (DOI: 10.1088/0965-0393/24/5/055015) (abstract)
Vapor Pressure of Aqueous Solutions of Electrolytes Reproduced with Coarse-Grained Models without Electrostatics, YAP Sirkin and MH Factorovich and V Molinero and DA Scherlis, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 2942-2949 (2016). (DOI: 10.1021/acs.jctc.6b00291) (abstract)
Impact of Short-Range Forces on Defect Production from High Energy Collisions, RE Stoller and A Tamm and LK Beland and GD Samolyuk and GM Stocks and A Caro and LV Slipchenko and YN Osetsky and A Aabloo and M Klintenberg and Y Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 2871-2879 (2016). (DOI: 10.1021/acs.jctc.5b01194) (abstract)
Uniaxial compression of suspended single and multilayer graphenes, AP Sgouros and G Kalosakas and C Galiotis and K Papagelis, 2D MATERIALS, 3, 025033 (2016). (DOI: 10.1088/2053-1583/3/2/025033) (abstract)
Predicted Anisotropic Thermal Conductivity for Crystalline 1,3,5-Triamino-2,4,6-trinitobenzene (TATB): Temperature and Pressure Dependence and Sensitivity to Intramolecular Force Field Terms, MP Kroonblawd and TD Sewell, PROPELLANTS EXPLOSIVES PYROTECHNICS, 41, 502-513 (2016). (DOI: 10.1002/prep.201500247) (abstract)
Molecular dynamics of nanodroplet impact: The effect of the projectile's molecular mass on sputtering, F Saiz and M Gamero-Castano, AIP ADVANCES, 6, 065319 (2016). (DOI: 10.1063/1.4954740) (abstract)
Large Scale Chromosome Folding Is Stable against Local Changes in Chromatin Structure, AM Florescu and P Therizols and A Rosa, PLOS COMPUTATIONAL BIOLOGY, 12, e1004987 (2016). (DOI: 10.1371/journal.pcbi.1004987) (abstract)
Theoretical approaches for studying anisotropic negative thermal expansion: A case of cordierite, T Tokizono and Y Tsuru and T Atsumi and N Hosokawa and T Ohnuma, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 124, 744-749 (2016). (DOI: 10.2109/jcersj2.15222) (abstract)
Edge Structure of Montmorillonite from Atomistic Simulations, AG Newton and KD Kwon and DK Cheong, MINERALS, 6, 25 (2016). (DOI: 10.3390/min6020025) (abstract)
Oxygen self-diffusion in ThO2 under pressure: connecting point defect parameters with bulk properties, MWD Cooper and ME Fitzpatrick and LH Tsoukalas and A Chroneos, MATERIALS RESEARCH EXPRESS, 3, 65501 (2016). (DOI: 10.1088/2053-1591/3/6/065501) (abstract)
Ion-Responsive F-19 MRI Contrast Agents for the Detection of Cancer Cells, C Zhang and SS Moonshi and H Peng and S Puttick and J Reid and S Bernardi and DJ Searles and AK Whittaker, ACS SENSORS, 1, 757-765 (2016). (DOI: 10.1021/acssensors.6b00216) (abstract)
Effect of Vacancy Concentration on Elastic and Electronic Properties of InAs and GaAs: Towards Defected Structures of Nanoobjects, A Majtyka and D Chrobak and B Romanowski and A Ratuszna and R Nowak, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 16, 6459-6464 (2016). (DOI: 10.1166/jnn.2016.12673) (abstract)
Mechanical Properties of Nanoworm Assembled by DNA and Nanoparticle Conjugates, YH Zhou and S Sohrabi and JF Tan and YL Liu, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 16, 5447-5456 (2016). (DOI: 10.1166/jnn.2016.12068) (abstract)
Intrinsic electron traps in atomic-layer deposited HfO2 insulators, F Cerbu and O Madia and DV Andreev and S Fadida and M Eizenberg and L Breuil and JG Lisoni and JA Kittl and J Strand and AL Shluger and VV Afanas'ev and M Houssa and A Stesmans, APPLIED PHYSICS LETTERS, 108, 222901 (2016). (DOI: 10.1063/1.4952718) (abstract)
Adsorption of anionic and non-ionic surfactants on carbon nanotubes in water with dissipative particle dynamics simulation, MD Vo and B Shiau and JH Harwell and DV Papavassiliou, JOURNAL OF CHEMICAL PHYSICS, 144, 204701 (2016). (DOI: 10.1063/1.4949364) (abstract)
Bottom-up coarse-grained models with predictive accuracy and transferability for both structural and thermodynamic properties of heptane-toluene mixtures, NJH Dunn and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 144, 204124 (2016). (DOI: 10.1063/1.4952422) (abstract)
Controlled rippling of graphene via irradiation and applied strain modify its mechanical properties: a nanoindentation simulation study, J Martinez-Asencio and CJ Ruestes and EM Bringa and MJ Caturla, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 13897-13903 (2016). (DOI: 10.1039/c6cp01487a) (abstract)
Heat transport through a solid-solid junction: the interface as an autonomous thermodynamic system, R Rurali and L Colombo and X Cartoixa and O Wilhelmsen and TT Trinh and D Bedeaux and S Kjelstrup, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 13741-13745 (2016). (DOI: 10.1039/c6cp01872f) (abstract)
Mechanical properties of graphynes under shearing and bending, LJ Yi and YY Zhang and XQ Feng and TC Chang and J Wang and JK Du and JX Zhou, JOURNAL OF APPLIED PHYSICS, 119, 204304 (2016). (DOI: 10.1063/1.4952584) (abstract)
The thermodynamic and kinetic interactions of He interstitial clusters with bubbles in W, D Perez and L Sandoval and BP Uberuaga and AF Voter, JOURNAL OF APPLIED PHYSICS, 119, 203301 (2016). (DOI: 10.1063/1.4951706) (abstract)
Structural signatures evidenced in dynamic crossover phenomena in metallic glass-forming liquids, YC Hu and FX Li and MZ Li and HY Bai and WH Wang, JOURNAL OF APPLIED PHYSICS, 119, 205108 (2016). (DOI: 10.1063/1.4952986) (abstract)
Effects of intrinsic strain on the structural stability and mechanical properties of phosphorene nanotubes, XB Liao and F Hao and H Xiao and X Chen, NANOTECHNOLOGY, 27, 215701 (2016). (DOI: 10.1088/0957-4484/27/21/215701) (abstract)
Design strategy of surface decoration for efficient delivery of nanoparticles by computer simulation, HM Ding and YQ Ma, SCIENTIFIC REPORTS, 6, 26783 (2016). (DOI: 10.1038/srep26783) (abstract)
Interplay between nanometer-scale strain variations and externally applied strain in graphene, GJ Verbiest and C Stampfer and SE Huber and M Andersen and K Reuter, PHYSICAL REVIEW B, 93, 195438 (2016). (DOI: 10.1103/PhysRevB.93.195438) (abstract)
Mechanism of Intact Adsorbed Molecules Ejection Using High Intensity Laser Pulses, D Furman and R Kosloff and Y Zeiri, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 11306-11312 (2016). (DOI: 10.1021/acs.jpcc.6b03711) (abstract)
Lessons learned from theory and simulation of step potentials, JR Elliott, FLUID PHASE EQUILIBRIA, 416, 27-41 (2016). (DOI: 10.1016/j.fluid.2015.10.013) (abstract)
Effects of lithium doping on hydrogen storage properties of heat welded random CNT network structures, C Baykasoglu and Z Ozturk and M Kirca and AT Celebi and A Mugan and AC To, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 41, 8246-8255 (2016). (DOI: 10.1016/j.ijhydene.2015.11.182) (abstract)
A Relation for Nanodroplet Diffusion on Smooth Surfaces, C Li and JZ Huang and ZG Li, SCIENTIFIC REPORTS, 6, 26488 (2016). (DOI: 10.1038/srep26488) (abstract)
Spectral mapping of heat transfer mechanisms at liquid-solid interfaces, K Saaskilahti and J Oksanen and J Tulkki and S Volz, PHYSICAL REVIEW E, 93, 052141 (2016). (DOI: 10.1103/PhysRevE.93.052141) (abstract)
Understanding the Interfacial Mechanical Response of Nanoscale Polymer Thin Films via Nanoindentation, WJ Xia and JK Song and DD Hsu and S Keten, MACROMOLECULES, 49, 3810-3817 (2016). (DOI: 10.1021/acs.macromol.6b00121) (abstract)
Extended Dislocations in Plastically Deformed Metallic Nanoparticles, B Zheng and YN Wang and M Qi and HL Du, NANOMATERIALS AND NANOTECHNOLOGY, 6, 34 (2016). (DOI: 10.5772/64100) (abstract)
Spontaneous Migration of Polyethylene Molecule Sheathed inside Single- Walled Carbon Nanotube for Nano-Heat Pipe, QW Liao and ZC Liu and N Yang and W Liu, SCIENTIFIC REPORTS, 6, 26441 (2016). (DOI: 10.1038/srep26441) (abstract)
Structural crossover in a supercooled metallic liquid and the link to a liquid-to-liquid phase transition, S Lan and M Blodgett and KF Kelton and JL Ma and J Fan and XL Wang, APPLIED PHYSICS LETTERS, 108, 211907 (2016). (DOI: 10.1063/1.4952724) (abstract)
Conceptual design of tetraazaporphyrin- and subtetraazaporphyrin-based functional nanocarbon materials: electronic structures, topologies, optical properties, and methane storage capacities, RV Belosludov and HM Rhoda and RK Zhdanov and VR Belosludov and Y Kawazoe and VN Nemykin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 13503-13518 (2016). (DOI: 10.1039/c5cp07552a) (abstract)
Atomic density effects on temperature characteristics and thermal transport at grain boundaries through a proper bin size selection, TQ Vo and M Barisik and B Kim, JOURNAL OF CHEMICAL PHYSICS, 144, 194707 (2016). (DOI: 10.1063/1.4949763) (abstract)
Particle dynamics in fluids with random interactions, LS Shagolsem and Y Rabin, JOURNAL OF CHEMICAL PHYSICS, 144, 194504 (2016). (DOI: 10.1063/1.4949546) (abstract)
Large-scale atomistic simulations of helium-3 bubble growth in complex palladium alloys, LM Hale and JA Zimmerman and BM Wong, JOURNAL OF CHEMICAL PHYSICS, 144, 194705 (2016). (DOI: 10.1063/1.4948789) (abstract)
Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores, PC Burris and D Laage and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 144, 194709 (2016). (DOI: 10.1063/1.4949766) (abstract)
Intrinsic nanotwin effect on thermal boundary conductance in bulk and single-nanowire twinning superlattices, A Porter and C Tran and F Sansoz, PHYSICAL REVIEW B, 93, 195431 (2016). (DOI: 10.1103/PhysRevB.93.195431) (abstract)
The flow behavior of liquid Li in Cu micro-channels, WT Tang and SF Xiao and XG Sun and WY Hu and HQ Deng, ACTA PHYSICA SINICA, 65, 104705 (2016). (DOI: 10.7498/aps.65.104705) (abstract)
Structure, Energetics, and Dynamics of Cs+ and H2O in Hectorite: Molecular Dynamics Simulations with an Unconstrained Substrate Surface, N Loganathan and AO Yazaydin and GM Bowers and AG Kalinichev and RJ Kirkpatrick, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 10298-10310 (2016). (DOI: 10.1021/acs.jpcc.6b01016) (abstract)
Nano-electro-mechanical pump: Giant pumping of water in carbon nanotubes, AB Farimani and M Heiranian and NR Aluru, SCIENTIFIC REPORTS, 6, 26211 (2016). (DOI: 10.1038/srep26211) (abstract)
N-doped graphene: Polarization effects and structural properties, H Ghorbanfekr-Kalashami and M Neek-Amal and FM Peeters, PHYSICAL REVIEW B, 93, 174112 (2016). (DOI: 10.1103/PhysRevB.93.174112) (abstract)
Atomistic Hydrodynamics and the Dynamical Hydrophobic Effect in Porous Graphene, SE Strong and JD Eaves, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 1907-1912 (2016). (DOI: 10.1021/acs.jpclett.6b00748) (abstract)
Atomic-Scale Structure and Stability of the Low-Index Surfaces of Pyrochlore Oxides, PP Dholabhai and R Perriot and BP Uberuaga, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 10485-10499 (2016). (DOI: 10.1021/acs.jpcc.6b02847) (abstract)
Understanding SO2 Capture by Ionic Liquids, A Mondal and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 4457-4466 (2016). (DOI: 10.1021/acs.jpcb.6b02553) (abstract)
Amorphous silicene-a view from molecular dynamics simulation, V Van Hoang and NT Long, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 195401 (2016). (DOI: 10.1088/0953-8984/28/19/195401) (abstract)
Optimizing Water Transport through Graphene-Based Membranes: Insights from Nonequilibrium Molecular Dynamics, J Muscatello and F Jaeger and OK Matar and EA Muller, ACS APPLIED MATERIALS & INTERFACES, 8, 12330-12336 (2016). (DOI: 10.1021/acsami.5b12112) (abstract)
Computational Study of Oxygen Diffusion along a100 Dislocations in the Perovskite Oxide SrTiO3, SP Waldow and RA De Souza, ACS APPLIED MATERIALS & INTERFACES, 8, 12246-12256 (2016). (DOI: 10.1021/acsami.5b12574) (abstract)
Surface enrichment driven by polymer topology, G Pellicane and M Megnidio-Tchoukouegno and GT Mola and M Tsige, PHYSICAL REVIEW E, 93, 050501 (2016). (DOI: 10.1103/PhysRevE.93.050501) (abstract)
Effects of Confinement on the Dielectric Response of Water Extends up to Mesoscale Dimensions, S De Luca and SK Kannam and BD Todd and F Frascoli and JS Hansen and PJ Daivis, LANGMUIR, 32, 4765-4773 (2016). (DOI: 10.1021/acs.langmuir.6b00791) (abstract)
Cross-Split of Dislocations: An Athermal and Rapid Plasticity Mechanism, R Kositski and O Kovalenko and SW Lee and JR Greer and E Rabkin and D Mordehai, SCIENTIFIC REPORTS, 6, 25966 (2016). (DOI: 10.1038/srep25966) (abstract)
Coadsorption of Doxorubicin and Selected Dyes on Carbon Nanotubes. Theoretical Investigation of Potential Application as a pH-Controlled Drug Delivery System, T Panczyk and P Wolski and L Lajtar, LANGMUIR, 32, 4719-4728 (2016). (DOI: 10.1021/acs.langmuir.6b00296) (abstract)
First-principles study of atomic and electronic structures of 60 degrees perfect and 30 degrees/90 degrees partial glide dislocations in CdTe, KE Kweon and D Aberg and V Lordi, PHYSICAL REVIEW B, 93, 174109 (2016). (DOI: 10.1103/PhysRevB.93.174109) (abstract)
Effect of asymmetric concentration profile on thermal conductivity in Ge/SiGe superlattices, KR Hahn and S Cecchi and L Colombo, APPLIED PHYSICS LETTERS, 108, 203102 (2016). (DOI: 10.1063/1.4949491) (abstract)
Application of a force field algorithm for creating strongly correlated multiscale sphere packings, T Zauner, JOURNAL OF COMPUTATIONAL PHYSICS, 313, 662-673 (2016). (DOI: 10.1016/j.jcp.2016.02.038) (abstract)
Structural analysis and atomic simulation of Ag/BN nanoparticle hybrids obtained by Ag ion implantation, KL Firestein and DG Kvashnin and AN Sheveyko and IV Sukhorukova and AM Kovalskii and AT Matveev and OI Lebedev and PB Sorokin and D Golberg and DV Shtansky, MATERIALS & DESIGN, 98, 167-173 (2016). (DOI: 10.1016/j.matdes.2016.02.108) (abstract)
Atomic-scale characterization and modeling of 60 degrees dislocations in a high-entropy alloy, TM Smith and MS Hooshmand and SD Esser and F Otto and DW McComb and EP George and M Ghazisaeidi and MJ Mills, ACTA MATERIALIA, 110, 352-363 (2016). (DOI: 10.1016/j.actamat.2016.03.045) (abstract)
Origin of differences in the excess volume of copper and nickel grain boundaries, JJ Bean and KP McKenna, ACTA MATERIALIA, 110, 246-257 (2016). (DOI: 10.1016/j.actamat.2016.02.040) (abstract)
Sodium effect on static mechanical behavior of MD-modeled sodium silicate glasses, G Molnar and P Ganster and J Torok and A Tanguy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 440, 12-25 (2016). (DOI: 10.1016/j.jnoncrysol.2016.02.024) (abstract)
Hydrogen diffusion in amorphous ZrO2, SA Sheikholeslam and WJ Luo and C Grecu and GR Xia and A Ivanov, JOURNAL OF NON-CRYSTALLINE SOLIDS, 440, 7-11 (2016). (DOI: 10.1016/j.jnoncrysol.2016.02.023) (abstract)
Viscoelastic damping in crystalline composites: A molecular dynamics study, R Ranganathan and R Ozisik and P Keblinski, COMPOSITES PART B-ENGINEERING, 93, 273-279 (2016). (DOI: 10.1016/j.compositesb.2016.03.037) (abstract)
Molecular dynamics at constant Cauchy stress, RE Miller and EB Tadmor and JS Gibson and N Bernstein and F Pavia, JOURNAL OF CHEMICAL PHYSICS, 144, 184107 (2016). (DOI: 10.1063/1.4948711) (abstract)
Molecular dynamics simulation of gold cluster growth during sputter deposition, JW Abraham and T Strunskus and F Faupel and M Bonitz, JOURNAL OF APPLIED PHYSICS, 119, 185301 (2016). (DOI: 10.1063/1.4948375) (abstract)
Atomistic investigation of crack growth resistance in a single-crystal Al-nanoplate, XR Zhuo and JH Kim and HG Beom, JOURNAL OF MATERIALS RESEARCH, 31, 1185-1192 (2016). (DOI: 10.1557/jmr.2016.155) (abstract)
Mirrored continuum and molecular scale simulations of the ignition of high-pressure phases of RDX, K Lee and K Joshi and S Chaudhuri and DS Stewart, JOURNAL OF CHEMICAL PHYSICS, 144, 184111 (2016). (DOI: 10.1063/1.4948548) (abstract)
Interplay between hopping and band transport in high-mobility disordered semiconductors at large carrier concentrations: The case of the amorphous oxide InGaZnO, II Fishchuk and A Kadashchuk and A Bhoolokam and AD de Meux and G Pourtois and MM Gavrilyuk and A Kohler and H Bassler and P Heremans and J Genoe, PHYSICAL REVIEW B, 93, 195204 (2016). (DOI: 10.1103/PhysRevB.93.195204) (abstract)
Atomistic Adsorption of Oxygen and Hydrogen on Platinum Catalysts by Hybrid Grand Canonical Monte Carlo/Reactive Molecular Dynamics, LL Gai and YK Shin and M Raju and ACT van Duin and S Raman, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 9780-9793 (2016). (DOI: 10.1021/acs.jpcc.6b01064) (abstract)
Anisotropy of the monomer random walk in a polymer melt: local-order and connectivity effects, S Bernini and D Leporini, JOURNAL OF PHYSICS- CONDENSED MATTER, 28, 185103 (2016). (DOI: 10.1088/0953-8984/28/18/185103) (abstract)
Nonequilibrium Molecular Dynamics Simulations of Organic Friction Modifiers Adsorbed on Iron Oxide Surfaces, JP Ewen and C Gattinoni and N Morgan and HA Spikes and D Dini, LANGMUIR, 32, 4450-4463 (2016). (DOI: 10.1021/acs.langmuir.6b00586) (abstract)
Molecular Dynamics Simulations of a Poly(ethylene glycol)-Grafted Polyamide Membrane and Its Interaction with a Calcium Alginate Gel, Y Xiang and RG Xu and YS Leng, LANGMUIR, 32, 4424-4433 (2016). (DOI: 10.1021/acs.langmuir.6b00348) (abstract)
Molecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystal, A Bourque and CR Locker and GC Rutledge, MACROMOLECULES, 49, 3619-3629 (2016). (DOI: 10.1021/acs.macromol.5b02757) (abstract)
Surface Structure of Hydroxyapatite from Simulated Annealing Molecular Dynamics Simulations, H Wu and DG Xu and ML Yang and XD Zhang, LANGMUIR, 32, 4643-4652 (2016). (DOI: 10.1021/acs.langmuir.5b04667) (abstract)
Second yield via dislocation-induced premelting in copper, L Wang and Y Cai and AM He and SN Luo, PHYSICAL REVIEW B, 93, 174106 (2016). (DOI: 10.1103/PhysRevB.93.174106) (abstract)
Molecular Dynamics Simulations of Platinum Plasma Sputtering: A Comparative Case Study, P Brault and S Chuon and JM Bauchire, FRONTIERS IN PHYSICS, 4, 20 (2016). (DOI: 10.3389/fphy.2016.00020) (abstract)
Phonon thermal conductivity of monolayer MoS2, XN Wang and A Tabarraei, APPLIED PHYSICS LETTERS, 108, 191905 (2016). (DOI: 10.1063/1.4949561) (abstract)
The microstructure of non-polar a-plane (11(2)over-bar0) InGaN quantum wells, JT Griffiths and F Oehler and FZ Tang and SY Zhang and WY Fu and TT Zhu and SD Findlay and CL Zheng and J Etheridge and TL Martin and PAJ Bagot and MP Moody and D Sutherland and P Dawson and MJ Kappers and CJ Humphreys and RA Oliver, JOURNAL OF APPLIED PHYSICS, 119, 175703 (2016). (DOI: 10.1063/1.4948299) (abstract)
Composition analysis of coaxially grown InGaN multi quantum wells using scanning transmission electron microscopy, T Aschenbrenner and M Schowalter and T Mehrtens and K Muller-Caspary and M Fikry and D Heinz and I Tischer and M Madel and K Thonke and D Hommel and F Scholz and A Rosenauer, JOURNAL OF APPLIED PHYSICS, 119, 175701 (2016). (DOI: 10.1063/1.4948385) (abstract)
Significant decrease in thermal conductivity of multi-walled carbon nanotube induced by inter-wall van der Waals interactions, X Zhang and WX Zhou and XK Chen and YY Liu and KQ Chen, PHYSICS LETTERS A, 380, 1861-1864 (2016). (DOI: 10.1016/j.physleta.2016.03.040) (abstract)
Influence of Crystalline Nanoprecipitates on Shear-Band Propagation in Cu-Zr-Based Metallic Glasses, T Brink and M Peterlechner and H Rosner and K Albe and G Wilde, PHYSICAL REVIEW APPLIED, 5, 054005 (2016). (DOI: 10.1103/PhysRevApplied.5.054005) (abstract)
Formation of single carbon chain bridging two SWCNTs via tensile deformation of nanobud junction, XM Yang and YH Huang and LJ Wang and BY Cao and AC To, MATERIALS & DESIGN, 97, 86-92 (2016). (DOI: 10.1016/j.matdes.2016.02.061) (abstract)
Simulated binding of transcription factors to active and inactive regions folds human chromosomes into loops, rosettes and topological domains, CA Brackley and J Johnson and S Kelly and PR Cook and D Marenduzzo, NUCLEIC ACIDS RESEARCH, 44, 3503-3512 (2016). (DOI: 10.1093/nar/gkw135) (abstract)
A basin-hopping Monte Carlo investigation of the structural and energetic properties of 55-and 561-atom bimetallic nanoclusters: the examples of the ZrCu, ZrAl, and CuAl systems, DG De Souza and HM Cezar and GG Rondina and MF de Oliveira and JLF Da Silva, JOURNAL OF PHYSICS- CONDENSED MATTER, 28, 175302 (2016). (DOI: 10.1088/0953-8984/28/17/175302) (abstract)
Electron-phonon coupling in Ni-based binary alloys with application to displacement cascade modeling, GD Samolyuk and LK Beland and GM Stocks and RE Stoller, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 175501 (2016). (DOI: 10.1088/0953-8984/28/17/175501) (abstract)
Deposition and thermal conductivity of diamond-like carbon film on a silicon substrate, LQ Ai and XX Zhang and M Chen and DX Xiong, ACTA PHYSICA SINICA, 65, 096501 (2016). (DOI: 10.7498/aps.65.096501) (abstract)
Toughness enhancement of thermosetting polymers using a novel partially reacted substructure curing protocol: A combined molecular simulation and experimental study, C Jang and M Sharifi and GR Palmese and CF Abrams, POLYMER, 90, 249-255 (2016). (DOI: 10.1016/j.polymer.2016.03.023) (abstract)
Bi-modal polymer networks: Viscoelasticity and mechanics from molecular dynamics simulation, TW Sirk and M Karim and JL Lenhart and JW Andzelm and R Khare, POLYMER, 90, 178-186 (2016). (DOI: 10.1016/j.polymer.2016.03.024) (abstract)
Nonequilibrium processes from generalized Langevin equations: Realistic nanoscale systems connected to two thermal baths, H Ness and A Genina and L Stella and CD Lorenz and L Kantorovich, PHYSICAL REVIEW B, 93, 174303 (2016). (DOI: 10.1103/PhysRevB.93.174303) (abstract)
Simulation studies of the separation of Kr-85 radionuclide gas from nitrogen and oxygen across nanoporous graphene membranes in different pore configurations, SM Fatemi and H Sepehrian and M Arabieh, EUROPEAN PHYSICAL JOURNAL PLUS, 131, 131 (2016). (DOI: 10.1140/epjp/i2016-16131-6) (abstract)
Confined Water Dissociation in Disordered Silicate Nanometer-Channels at Elevated Temperatures: Mechanism, Dynamics and Impact on Substrates, DS Hou and DK Li and TJ Zhao and ZJ Li, LANGMUIR, 32, 4153-4168 (2016). (DOI: 10.1021/acs.langmuir.6b00444) (abstract)
Coupled grain boundary motion in aluminium: the effect of structural multiplicity, KY Cheng and L Zhang and C Lu and K Tieu, SCIENTIFIC REPORTS, 6, 25427 (2016). (DOI: 10.1038/srep25427) (abstract)
Unraveling the dynamics and structure of functionalized self-assembled monolayers on gold using 2D IR spectroscopy and MD simulations, C Yan and R Yuan and WC Pfalzgraff and J Nishida and L Wang and TE Markland and MD Fayer, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, 4929-4934 (2016). (DOI: 10.1073/pnas.1603080113) (abstract)
Property trends in simple metals: An empirical potential approach, A Nichol and GJ Ackland, PHYSICAL REVIEW B, 93, 184101 (2016). (DOI: 10.1103/PhysRevB.93.184101) (abstract)
Molecular alignment in molecular fluids induced by coupling between density and thermal gradients, CD Daub and J Tafjord and S Kjelstrup and D Bedeaux and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 12213-12220 (2016). (DOI: 10.1039/c6cp01231k) (abstract)
Molecular dynamics simulation study of the static and dynamic properties of a model colloidal suspension with explicit solvent, SDW Hannam and PJ Daivis and G Bryant, MOLECULAR SIMULATION, 42, 511-521 (2016). (DOI: 10.1080/08927022.2015.1066505) (abstract)
Phonon transport in amorphous carbon using Green-Kubo modal analysis, W Lv and A Henry, APPLIED PHYSICS LETTERS, 108, 181905 (2016). (DOI: 10.1063/1.4948605) (abstract)
Anomalous thermal conductivity of monolayer boron nitride, A Tabarraei and XN Wang, APPLIED PHYSICS LETTERS, 108, 181904 (2016). (DOI: 10.1063/1.4948650) (abstract)
Interface conductance modal analysis of lattice matched InGaAs/InP, K Gordiz and A Henry, APPLIED PHYSICS LETTERS, 108, 181606 (2016). (DOI: 10.1063/1.4948520) (abstract)
Molecular dynamics simulations of oil transport through inorganic nanopores in shale, S Wang and F Javadpour and QH Feng, FUEL, 171, 74-86 (2016). (DOI: 10.1016/j.fuel.2015.12.071) (abstract)
Group 16 elements control the synthesis of continuous fibers of carbon nanotubes, B Mas and B Aleman and I Dopico and I Martin-Bragado and T Naranjo and EM Perez and JJ Vilatela, CARBON, 101, 458-464 (2016). (DOI: 10.1016/j.carbon.2016.02.005) (abstract)
Stochastic continuum modeling of random interphases from atomistic simulations. Application to a polymer nanocomposite, TT Le and J Guilleminot and C Soize, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 303, 430-449 (2016). (DOI: 10.1016/j.cma.2015.10.006) (abstract)
Numerical scheme analysis towards prediction of nanoscale fracture toughness of silicon at room temperature, ZM Jiang and HS Fang and XG Luo and JF Xu, ENGINEERING FRACTURE MECHANICS, 157, 11-25 (2016). (DOI: 10.1016/j.engfracmech.2016.02.016) (abstract)
Effect of substrate orientation on CdS homoepitaxy by molecular dynamics, S Almeida and JJ Chavez and XW Zhou and D Zubia, JOURNAL OF CRYSTAL GROWTH, 441, 89-94 (2016). (DOI: 10.1016/j.jcrysgro.2016.02.006) (abstract)
Molecular dynamics simulations of crack growth behavior in Al in the presence of vacancies, S Chandra and NN Kumar and MK Samal and VM Chavan and RJ Patel, COMPUTATIONAL MATERIALS SCIENCE, 117, 518-526 (2016). (DOI: 10.1016/j.commatsci.2016.02.032) (abstract)
Atomistic investigation of the effect of nano-structural shape on the mechanical response of SiC/Cu interpenetrating phase nanocomposites, S Shadlou and LD Wegner, COMPUTATIONAL MATERIALS SCIENCE, 117, 428-436 (2016). (DOI: 10.1016/j.commatsci.2016.02.023) (abstract)
An atomistic study of the correlation between the migration of planar and curved grain boundaries, AT Wicaksono and CW Sinclair and M Militzer, COMPUTATIONAL MATERIALS SCIENCE, 117, 397-405 (2016). (DOI: 10.1016/j.commatsci.2016.02.016) (abstract)
Effects of uniaxial strain on stability and structural evolution of vacancy clusters in copper, F Ye and JM Liu and K Tong and ZT Li and HL Che and MK Lei, COMPUTATIONAL MATERIALS SCIENCE, 117, 361-369 (2016). (DOI: 10.1016/j.commatsci.2016.02.020) (abstract)
Role of grain boundary on the sources of size effects, GZ Voyiadjis and M Yaghoobi, COMPUTATIONAL MATERIALS SCIENCE, 117, 315-329 (2016). (DOI: 10.1016/j.commatsci.2016.01.025) (abstract)
Effects of chirality and number of graphene layers on the mechanical properties of graphene-embedded copper nanocomposites, K Duan and FL Zhu and K Tang and LP He and YM Chen and S Liu, COMPUTATIONAL MATERIALS SCIENCE, 117, 294-299 (2016). (DOI: 10.1016/j.commatsci.2016.02.007) (abstract)
Molecular dynamics study on nanometric cutting of ion implanted silicon, JS Wang and XD Zhang and FZ Fang, COMPUTATIONAL MATERIALS SCIENCE, 117, 240-250 (2016). (DOI: 10.1016/j.commatsci.2016.01.040) (abstract)
Multiscale modeling of the effect of waviness and agglomeration of CNTs on the elastic properties of nanocomposites, AR Alian and S El-Borgi and SA Meguid, COMPUTATIONAL MATERIALS SCIENCE, 117, 195-204 (2016). (DOI: 10.1016/j.commatsci.2016.01.029) (abstract)
Atomistic investigation of the intrinsic toughening mechanism in metallic glass, XL Zhou and CQ Chen, COMPUTATIONAL MATERIALS SCIENCE, 117, 188-194 (2016). (DOI: 10.1016/j.commatsci.2016.02.006) (abstract)
Molecular dynamics simulation of temperature effect on tensile mechanical properties of single crystal tungsten nanowire, B Ma and QH Rao and YH He, COMPUTATIONAL MATERIALS SCIENCE, 117, 40-44 (2016). (DOI: 10.1016/j.commatsci.2016.01.001) (abstract)
Influence of nuclear quantum effects on frozen phonon simulations of electron vortex beam HAADF-STEM images, A Lofgren and P Zeiger and V Kocevski and J Rusz, ULTRAMICROSCOPY, 164, 62-69 (2016). (DOI: 10.1016/j.ultramic.2016.01.007) (abstract)
Atomistic simulation of < c plus a > screw dislocation cross-slip in Mg, D Buey and M Ghazisaeidi, SCRIPTA MATERIALIA, 117, 51-54 (2016). (DOI: 10.1016/j.scriptamat.2016.02.001) (abstract)
Contact angle of soil minerals: A molecular dynamics study, C Zhang and Z Liu and P Deng, COMPUTERS AND GEOTECHNICS, 75, 48-56 (2016). (DOI: 10.1016/j.compgeo.2016.01.012) (abstract)
ProtoMD: A prototyping toolkit for multiscale molecular dynamics, E Somogyi and AA Mansour and PJ Ortoleva, COMPUTER PHYSICS COMMUNICATIONS, 202, 337-350 (2016). (DOI: 10.1016/j.cpc.2016.01.014) (abstract)
Cross-Linking-Induced Frictional Behavior of Multilayer Graphene: Origin of Friction, L Yang and Q Zhang and DF Diao, TRIBOLOGY LETTERS, 62, 33 (2016). (DOI: 10.1007/s11249-016-0681-z) (abstract)
Realistic molecular model of kerogen's nanostructure, C Bousige and CM Ghimbeu and C Vix-Guterl and AE Pomerantz and A Suleimenova and G Vaughan and G Garbarino and M Feygenson and C Wildgruber and FJ Ulm and RJM Pellenq and B Coasne, NATURE MATERIALS, 15, 576-+ (2016). (DOI: 10.1038/NMAT4541) (abstract)
Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands, ZC Fan and LC Lin and W Buijs and TJH Vlugt and MA van Huis, NATURE COMMUNICATIONS, 7, 11503 (2016). (DOI: 10.1038/ncomms11503) (abstract)
The Influence of Pore Size on the Indentation Behavior of Metallic Nanoporous Materials: A Molecular Dynamics Study, D Esque-de los Ojos and E Pellicer and J Sort, MATERIALS, 9, 355 (2016). (DOI: 10.3390/ma9050355) (abstract)
Cage-jump motion reveals universal dynamics and non-universal structural features in glass forming liquids, R Pastore and A Coniglio and A de Candia and A Fierro and MP Ciamarra, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 054050 (2016). (DOI: 10.1088/1742-5468/2016/05/054050) (abstract)
Localization model description of diffusion and structural relaxation in glass-forming Cu-Zr alloys, JF Douglas and BAP Betancourt and XH Tong and H Zhang, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 054048 (2016). (DOI: 10.1088/1742-5468/2016/05/054048) (abstract)
Graphene confinement effects on melting/freezing point and structure and dynamics behavior of water, M Foroutan and SM Fatemi and F Shokouh, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 66, 85-90 (2016). (DOI: 10.1016/j.jmgm.2016.03.011) (abstract)
Discrete breathers in graphane: Effect of temperature, JA Baimova and RT Murzaev and IP Lobzenko and SV Dmitriev and K Zhou, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 122, 869-873 (2016). (DOI: 10.1134/S1063776116040014) (abstract)
Atomistic Modeling of Thermal Conductivity of Epoxy Nanotube Composites, NA Fasanella and V Sundararaghavan, JOM, 68, 1396-1410 (2016). (DOI: 10.1007/s11837-016-1861-x) (abstract)
Easy creation of polymeric systems for molecular dynamics with Assemble!, MT Degiacomi and V Erastova and MR Wilson, COMPUTER PHYSICS COMMUNICATIONS, 202, 304-309 (2016). (DOI: 10.1016/j.cpc.2015.12.026) (abstract)
Effect of grain boundary segregation on the deformation mechanisms and mechanical properties of nanocrystalline binary aluminum alloys, RI Babicheva and SV Dmitriev and LC Bai and Y Zhang and SW Kok and GZ Kang and K Zhou, COMPUTATIONAL MATERIALS SCIENCE, 117, 445-454 (2016). (DOI: 10.1016/j.commatsci.2016.02.013) (abstract)
Distinctive nanofriction of graphene coated copper foil, WH Wang and Q Peng and YQ Dai and ZF Qian and S Liu, COMPUTATIONAL MATERIALS SCIENCE, 117, 406-411 (2016). (DOI: 10.1016/j.commatsci.2016.01.007) (abstract)
Spalling behaviors of Pb induced by ramp-wave-loading: Effects of the loading rise time studied by molecular dynamics simulations, MZ Xiang and J Chen and R Su, COMPUTATIONAL MATERIALS SCIENCE, 117, 370-379 (2016). (DOI: 10.1016/j.commatsci.2016.02.004) (abstract)
The microstructure evolution of U1 and U2 nanowires constrained in Al matrix, SD Xiao and Y Kong and Y Qiu and Y Du, COMPUTATIONAL MATERIALS SCIENCE, 117, 180-187 (2016). (DOI: 10.1016/j.commatsci.2016.01.028) (abstract)
A molecular dynamics study of heterogeneous nucleation at grain boundaries during solid-state phase transformations, H Song and JJ Hoyt, COMPUTATIONAL MATERIALS SCIENCE, 117, 151-163 (2016). (DOI: 10.1016/j.commatsci.2016.01.027) (abstract)
Configuration jumps of rotor in a nanomotor from carbon nanostructures, K Cai and JZ Yu and J Wan and H Yin and J Shi and QH Qin, CARBON, 101, 168-176 (2016). (DOI: 10.1016/j.carbon.2016.01.089) (abstract)
Ultra-low thermal conductivity in graphene nanomesh, TL Feng and XL Ruan, CARBON, 101, 107-113 (2016). (DOI: 10.1016/j.carbon.2016.01.082) (abstract)
Molecular dynamics simulation of condensation on nanostructured surface in a confined space, L Li and PF Ji and YW Zhang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 122, 496 (2016). (DOI: 10.1007/s00339-016-0032-9) (abstract)
Load-Dependent Friction Hysteresis on Graphene, ZJ Ye and P Egberts and GH Han and ATC Johnson and RW Carpick and A Martini, ACS NANO, 10, 5161-5168 (2016). (DOI: 10.1021/acsnano.6b00639) (abstract)
A structural approach to relaxation in glassy liquids, SS Schoenholz and ED Cubuk and DM Sussman and E Kaxiras and AJ Liu, NATURE PHYSICS, 12, 469-+ (2016). (DOI: 10.1038/NPHYS3644) (abstract)
Predicting Mesoscale Microstructural Evolution in Electron Beam Welding, TM Rodgers and JD Madison and V Tikare and MC Maguire, JOM, 68, 1419-1426 (2016). (DOI: 10.1007/s11837-016-1863-8) (abstract)
Role of W on the Dislocation Evolution in Ni-W Alloy During Tension Followed by Compression Loading, M Meraj and N Yedla and S Pal, METALS AND MATERIALS INTERNATIONAL, 22, 373-382 (2016). (DOI: 10.1007/s12540-016-5551-6) (abstract)
Role of the Surface in Solid-Solid Phase Transitions: Molecular Dynamics Study of the alpha-gamma Transition in Fe, BJ Wang and HM Urbassek, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 47A, 2471-2480 (2016). (DOI: 10.1007/s11661-016-3370-5) (abstract)
Strengthening and toughening mechanisms of amorphous/amorphous nanolaminates, XL Zhou and CQ Chen, INTERNATIONAL JOURNAL OF PLASTICITY, 80, 75-85 (2016). (DOI: 10.1016/j.ijplas.2016.01.003) (abstract)
Effects of uniaxial compressive strain on the electronic-transport properties of zigzag carbon nanotubes, M Ohnishi and K Suzuki and H Miura, NANO RESEARCH, 9, 1267-1275 (2016). (DOI: 10.1007/s12274-016-1022-0) (abstract)
Giant Mechanocaloric Effects in Fluorite-Structured Superionic Materials, C Cazorla and D Errandonea, NANO LETTERS, 16, 3124-3129 (2016). (DOI: 10.1021/acs.nanolett.6b00422) (abstract)
Thermodynamic properties of average-atom interatomic potentials for alloys, WG Nohring and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 045017 (2016). (DOI: 10.1088/0965-0393/24/4/045017) (abstract)
Transition saddle points and associated defects for a triaxially stretched FCC crystal, TJ Delph and JA Zimmerman, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 045010 (2016). (DOI: 10.1088/0965-0393/24/4/045010) (abstract)
Time dependent modeling of single particle displacement damage in silicon devices, D Tang and I Martin-Bragado and CH He and H Zang and C Xiong and YH Li and DX Guo and P Zhang and JX Zhang, MICROELECTRONICS RELIABILITY, 60, 25-32 (2016). (DOI: 10.1016/j.microrel.2016.03.004) (abstract)
Bespoke Bias for Obtaining Free Energy Differences within Variationally Enhanced Sampling, J McCarty and O Valsson and M Parrinello, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 2162-2169 (2016). (DOI: 10.1021/acs.jctc.6b00125) (abstract)
A Direct Method for Incorporating Experimental Data into Multiscale Coarse-Grained Models, T Dannenhoffer-Lafage and AD White and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 2144-2153 (2016). (DOI: 10.1021/acs.jctc.6b00043) (abstract)
Freestanding loadbearing structures with Z-shaped particles, KA Murphy and N Reiser and D Choksy and CE Singer and HM Jaeger, GRANULAR MATTER, 18, 26 (2016). (DOI: 10.1007/s10035-015-0600-2) (abstract)
Effect of size distribution on mixing of a polydisperse wet granular material in a belt-driven enclosure, PS Mahapatra and S Mathew and MV Panchagnula and S Vedantam, GRANULAR MATTER, 18, 30 (2016). (DOI: 10.1007/s10035-016-0633-1) (abstract)
Damage accumulation in ion-irradiated Ni-based concentrated solid- solution alloys, MW Ullah and DS Aidhy and YW Zhang and WJ Weber, ACTA MATERIALIA, 109, 17-22 (2016). (DOI: 10.1016/j.actamat.2016.02.048) (abstract)
Latent tracks and associated strain in Al2O3 irradiated with swift heavy ions, JH O'Connell and RA Rymzhanov and VA Skuratov and AE Volkov and NS Kirilkin, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 374, 97-101 (2016). (DOI: 10.1016/j.nimb.2015.09.067) (abstract)
Equivalent mechanical boundary conditions for single layer graphene sheets, S Sadeghzadeh, MICRO & NANO LETTERS, 11, 248-252 (2016). (DOI: 10.1049/mnl.2015.0427) (abstract)
Comparative Study on Two Melting Simulation Methods: Melting Curve of Gold, ZL Liu and JS Sun and R Li and XL Zhang and LC Cai, COMMUNICATIONS IN THEORETICAL PHYSICS, 65, 613-616 (2016). (abstract)
Properties of solvate shells and the mobility of ions, according to molecular dynamics data, AV Lankin and GE Norman and MA Orekhov, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 90, 962-968 (2016). (DOI: 10.1134/S0036024416050198) (abstract)
Atomistic analysis of the electronic structure of m-plane InGaN/GaN quantum wells: Carrier localization effects in ground and excited states due to random alloy fluctuations, DP Tanner and MA Caro and EP O'Reilly and S Schulz, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 253, 853-860 (2016). (DOI: 10.1002/pssb.201552642) (abstract)
Molecular dynamics simulations of cylindrical polyelectrolyte brushes in monovalent and multivalent salt solutions, QH Hao and Q Chen and Z Zheng and LY Liu and TJ Liu and XH Niu and QG Song and HG Tan, JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 15, 1650026 (2016). (DOI: 10.1142/S0219633616500267) (abstract)
First-principles molecular dynamics investigation on Na3AlF6 molten salt, XJ Lv and ZM Xu and J Li and JA Chen and QS Liu, JOURNAL OF FLUORINE CHEMISTRY, 185, 42-47 (2016). (DOI: 10.1016/j.jfluchem.2016.03.004) (abstract)
Molecular Dynamics Methodology for the Evaluation of the Chemical Alteration of Wettability with Organosilanes, I Moncayo-Riascos and J de Leon and BA Hoyos, ENERGY & FUELS, 30, 3605-3614 (2016). (DOI: 10.1021/acs.energyfuels.5b02074) (abstract)
Lattice Mismatch Dominant Yet Mechanically Tunable Thermal Conductivity in Bilayer Heterostructures, Y Gao and QC Liu and BX Xu, ACS NANO, 10, 5431-5439 (2016). (DOI: 10.1021/acsnano.6b01674) (abstract)
DEM-CFD simulation of a dense fluidized bed: Wall boundary and particle size effects, P Gupta and J Sun and JY Ooi, POWDER TECHNOLOGY, 293, 37-47 (2016). (DOI: 10.1016/j.powtec.2015.11.050) (abstract)
Simulation of the adhesion properties of the polyethylene/carbon nanotube interface, ND Orekhov and VV Stegailov, POLYMER SCIENCE SERIES A, 58, 476-486 (2016). (DOI: 10.1134/S0965545X16030135) (abstract)
Anisotropy of the U-Mo alloy: Molecular-dynamics study, LN Kolotova and SV Starikov, PHYSICS OF METALS AND METALLOGRAPHY, 117, 487-493 (2016). (DOI: 10.1134/S0031918X16050100) (abstract)
Computer modeling of angular emission from Ag(100) and Mo(100) surfaces due to Ar-n cluster bombardment, D Maciazek and M Kanski and L Gaza and BJ Garrison and Z Postawa, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 34, 03H114 (2016). (DOI: 10.1116/1.4942202) (abstract)
Atomistic simulations of the interactions of helium with dislocations in nickel, J Xu and CB Wang and W Zhang and CL Ren and HF Gong and P Huai, NUCLEAR MATERIALS AND ENERGY, 7, 12-19 (2016). (DOI: 10.1016/j.nme.2016.02.007) (abstract)
On the Importance of Regulating Hydroxyl Coverage on the Basal Plane of Graphene Oxide for Supercapacitors, AJ Pak and GS Hwang, CHEMELECTROCHEM, 3, 741-748 (2016). (DOI: 10.1002/celc.201600064) (abstract)
Effect of Molecular-Scale Features on the Polymer Coil Size of Model Viscosity Index Improvers, US Ramasamy and S Lichter and A Martini, TRIBOLOGY LETTERS, 62, 23 (2016). (DOI: 10.1007/s11249-016-0672-0) (abstract)
Effect of layer charge on the crystalline swelling of Na+, K+ and Ca2+ montmorillonites: DFT and molecular dynamics studies, A Seppala and E Puhakka and M Olin, CLAY MINERALS, 51, 197-211 (2016). (DOI: 10.1180/claymin.2016.051.2.07) (abstract)
LICHEM: A QM/MM Program for Simulations with Multipolar and Polarizable Force Fields, EG Kratz and AR Walker and L Lagardere and F Lipparini and JP Piquemal and GA Cisneros, JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 1019-1029 (2016). (DOI: 10.1002/jcc.24295) (abstract)
Molecular dynamics simulation of subnanometric tool-workpiece contact on a force sensor-integrated fast tool servo for ultra-precision microcutting, YD Cai and YL Chen and Y Shimizu and S Ito and W Gao and LC Zhang, APPLIED SURFACE SCIENCE, 369, 354-365 (2016). (DOI: 10.1016/j.apsusc.2016.02.046) (abstract)
A novel approach for determining the minimum feed in nanochannels processing via molecular dynamics simulation, JQ Ren and ZG Dong and JS Zhao and PK Liu, APPLIED SURFACE SCIENCE, 369, 584-594 (2016). (DOI: 10.1016/j.apsusc.2016.02.024) (abstract)
Improved ductility of Cu64Zr36 metallic glass/Cu nanocomposites via phase and grain boundaries, WR Jian and L Wang and B Li and XH Yao and SN Luo, NANOTECHNOLOGY, 27, 175701 (2016). (DOI: 10.1088/0957-4484/27/17/175701) (abstract)
A universal preconditioner for simulating condensed phase materials, D Packwood and J Kermode and L Mones and N Bernstein and J Woolley and N Gould and C Ortner and G Csanyi, JOURNAL OF CHEMICAL PHYSICS, 144, 164109 (2016). (DOI: 10.1063/1.4947024) (abstract)
Molecular dynamics simulations of void coalescence in monocrystalline copper under loading and unloading, XJ Peng and WJ Zhu and KG Chen and XL Deng and YK Wei, JOURNAL OF APPLIED PHYSICS, 119, 165901 (2016). (DOI: 10.1063/1.4947051) (abstract)
Direct calculation of the X-ray structure factor of ionic liquids, HJ Liu and SJ Paddison, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 11000-11007 (2016). (DOI: 10.1039/c5cp06199g) (abstract)
Molecular Dynamics Simulation of Diffusion of Shale Oils in Montmorillonite, H Wang and XQ Wang and X Jin and DP Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 8986-8991 (2016). (DOI: 10.1021/acs.jpcc.6b01660) (abstract)
Molecular dynamics modeling of a nanomaterials-water surface interaction, HN Pishkenari and R Keramati and A Abdi and M Minary- Jolandan, JOURNAL OF APPLIED PHYSICS, 119, 164302 (2016). (DOI: 10.1063/1.4947189) (abstract)
Shock compression of polyvinyl chloride, A Neogi and N Mitra, JOURNAL OF APPLIED PHYSICS, 119, 165903 (2016). (DOI: 10.1063/1.4947524) (abstract)
Concentration Effect of Reducing Agents on Green Synthesis of Gold Nanoparticles: Size, Morphology, and Growth Mechanism, HS Kim and YS Seo and K Kim and JW Han and Y Park and S Cho, NANOSCALE RESEARCH LETTERS, 11, 230 (2016). (DOI: 10.1186/s11671-016-1393-x) (abstract)
Fabrication of Hybrid Nanostructures via Nanoscale Laser-Induced Reshaping for Advanced Light Manipulation, DA Zuev and SV Makarov and IS Mukhin and VA Milichko and SV Starikov and IA Morozov and II Shishkin and AE Krasnok and PA Belov, ADVANCED MATERIALS, 28, 3087-3093 (2016). (DOI: 10.1002/adma.201505346) (abstract)
Thermal Transport across Surfactant Layers on Gold Nanorods in Aqueous Solution, XW Wu and YX Ni and J Zhu and ND Burrows and CJ Murphy and T Dumitrica and XJ Wang, ACS APPLIED MATERIALS & INTERFACES, 8, 10581-10589 (2016). (DOI: 10.1021/acsami.5b12163) (abstract)
Sandwiched graphene-fullerene composite: A novel 3-D nanostructured material for hydrogen storage, Z Ozturk and C Baykasoglu and M Kirca, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 41, 6403-6411 (2016). (DOI: 10.1016/j.ijhydene.2016.03.042) (abstract)
Photophysical and Morphological Implications of Single-Strand Conjugated Polymer Folding in Solution, TJ Fauvell and TY Zheng and NE Jackson and MA Ratner and LP Yu and LX Chen, CHEMISTRY OF MATERIALS, 28, 2814-2822 (2016). (DOI: 10.1021/acs.chemmater.6b00734) (abstract)
Strong Surface Orientation Dependent Thermal Transport in Si Nanowires, YG Zhou and YL Chen and M Hu, SCIENTIFIC REPORTS, 6, 24903 (2016). (DOI: 10.1038/srep24903) (abstract)
Influence of titanium and magnesium nanoinclusions on the strength of aluminum at high-rate tension: Molecular dynamics simulations, VV Pogorelko and AE Mayer, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 662, 227-240 (2016). (DOI: 10.1016/j.msea.2016.03.053) (abstract)
Classical molecular dynamics and quantum ab-initio studies on lithium- intercalation in interconnected hollow spherical nano-spheres of amorphous silicon, A Bhowmik and R Malik and S Prakash and T Sarkar and MD Bharadwaj and S Aich and S Ghosh, JOURNAL OF ALLOYS AND COMPOUNDS, 665, 165-172 (2016). (DOI: 10.1016/j.jallcom.2015.10.274) (abstract)
Classification of precursors in nanoscale droplets, RE Isele-Holder and AE Ismail, PHYSICAL REVIEW E, 93, 043319 (2016). (DOI: 10.1103/PhysRevE.93.043319) (abstract)
Effect of grain boundary character on segregation-induced structural transitions, ZL Pan and TJ Rupert, PHYSICAL REVIEW B, 93, 134113 (2016). (DOI: 10.1103/PhysRevB.93.134113) (abstract)
Self-Assembly and Critical Aggregation Concentration Measurements of ABA Triblock Copolymers with Varying B Block Types: Model Development, Prediction, and Validation, F Aydin and XL Chu and G Uppaladadium and D Devore and R Goyal and NS Murthy and Z Zhang and J Kohn and M Duttt, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 3666-3676 (2016). (DOI: 10.1021/acs.jpcb.5b12594) (abstract)
Nanowires with dislocations for ultralow lattice thermal conductivity, J Al-Ghalith and YX Ni and T Dumitrica, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 9888-9892 (2016). (DOI: 10.1039/c6cp00630b) (abstract)
Effect of Oxygen Chemistry in Sputtering of Polymers, M Kanski and BJ Garrison and Z Postawa, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 1559-1562 (2016). (DOI: 10.1021/acs.jpclett.6b00514) (abstract)
Nanoindentation of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-trinitrobenzene: A Molecular Dynamics Study, N Mathew and TD Sewell, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 8266-8277 (2016). (DOI: 10.1021/acs.jpcc.6b01103) (abstract)
Formation of Trilayer Ices in Graphene Nanocapillaries under High Lateral Pressure, YB Zhu and FC Wang and J Bai and XC Zeng and HA Wu, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 8109-8115 (2016). (DOI: 10.1021/acs.jpcc.6b00258) (abstract)
Fast equilibration protocol for million atom systems of highly entangled linear polyethylene chains, YR Sliozberg and M Kroger and TL Chantawansri, JOURNAL OF CHEMICAL PHYSICS, 144, 154901 (2016). (DOI: 10.1063/1.4946802) (abstract)
Bayesian calibration of coarse-grained forces: Efficiently addressing transferability, PN Patrone and TW Rosch and FR Phelan, JOURNAL OF CHEMICAL PHYSICS, 144, 154101 (2016). (DOI: 10.1063/1.4945380) (abstract)
Influence of nanoparticle-ion and nanoparticle-polymer interactions on ion transport and viscoelastic properties of polymer electrolytes, S Mogurampelly and V Sethuraman and V Pryamitsyn and V Ganesan, JOURNAL OF CHEMICAL PHYSICS, 144, 154905 (2016). (DOI: 10.1063/1.4946047) (abstract)
Mechanical properties of hybrid boron nitride-carbon nanotubes, J Zhang and CY Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 155305 (2016). (DOI: 10.1088/0022-3727/49/15/155305) (abstract)
Self-learning kinetic Monte Carlo simulations of Al diffusion in Mg, G Nandipati and N Govind and A Andersen and A Rohatgi, JOURNAL OF PHYSICS- CONDENSED MATTER, 28, 155001 (2016). (DOI: 10.1088/0953-8984/28/15/155001) (abstract)
Multi-scale simulations of single particle displacement damage in silicon, D Tang and CH He and H Zang and YH Li and C Xiong and JX Zhang and P Zhang and PK Tan, ACTA PHYSICA SINICA, 65, 084209 (2016). (DOI: 10.7498/aps.65.084209) (abstract)
Necessity of capillary modes in a minimal model of nanoscale hydrophobic solvation, S Vaikuntanathan and G Rotskoff and A Hudson and PL Geissler, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, E2224-E2230 (2016). (DOI: 10.1073/pnas.1513659113) (abstract)
Thermal conductivity reduction in analogous 2D nanomaterials with isotope substitution: Graphene and silicene, S Srinivasan and U Ray and G Balasubramanian, CHEMICAL PHYSICS LETTERS, 650, 88-93 (2016). (DOI: 10.1016/j.cplett.2016.02.073) (abstract)
Thermal expansion and thermal conductivity of (Th,Pu)O-2 mixed oxides: A molecular dynamics and experimental study, PS Somayajulu and PS Ghosh and A Arya and KVV Devi and DB Sathe and J Banerjee and KB Khan and GK Dey and BK Dutta, JOURNAL OF ALLOYS AND COMPOUNDS, 664, 291-303 (2016). (DOI: 10.1016/j.jallcom.2015.12.244) (abstract)
The effect of porosity and void on creep behavior of ultra-fine grained nano crystalline nickel, M Meraj and N Yedla and S Pal, MATERIALS LETTERS, 169, 265-268 (2016). (DOI: 10.1016/j.matlet.2016.01.128) (abstract)
Controllable nanoscale rotating actuator system based on carbon nanotube and graphene, JZ Huang and Q Han, NANOTECHNOLOGY, 27, 155501 (2016). (DOI: 10.1088/0957-4484/27/15/155501) (abstract)
Effect of thorium addition on the thermophysical properties of uranium dioxide: Atomistic simulations, HX Xiao and CS Long and XF Tian and HS Chen, MATERIALS & DESIGN, 96, 335-340 (2016). (DOI: 10.1016/j.matdes.2016.02.019) (abstract)
Hydrogen hydrates: Equation of state and self-preservation effect, RV Belosludov and YY Bozhko and RK Zhdanov and OS Subbotin and Y Kawazoe and VR Belosludov, FLUID PHASE EQUILIBRIA, 413, 220-228 (2016). (DOI: 10.1016/j.fluid.2015.11.031) (abstract)
Prediction of Viscoelastic Properties with Coarse-Grained Molecular Dynamics and Experimental Validation for a Benchmark Polyurea System, V Agrawal and K Holzworth and W Nantasetphong and AV Amirkhizi and J Oswald and S Nemat-Nasser, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 54, 797-810 (2016). (DOI: 10.1002/polb.23976) (abstract)
Crack nucleation criterion and its application to impact indentation in glasses, J Luo and KD Vargheese and A Tandia and GL Hu and JC Mauro, SCIENTIFIC REPORTS, 6, 23720 (2016). (DOI: 10.1038/srep23720) (abstract)
Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study, F Hao and XB Liao and H Xiao and X Chen, NANOTECHNOLOGY, 27, 155703 (2016). (DOI: 10.1088/0957-4484/27/15/155703) (abstract)
Development of a pair potential for Ni-He, W Zhang and CB Wang and HF Gong and ZJ Xu and CL Ren and JX Dai and P Huai and ZY Zhu and HQ Deng and WY Hu, JOURNAL OF NUCLEAR MATERIALS, 472, 105-109 (2016). (DOI: 10.1016/j.jnucmat.2015.12.033) (abstract)
Structural perturbation of a dipalmitoylphosphatidylcholine (DPPC) bilayer by warfarin and its bolaamphiphilic analogue: A molecular dynamics study, MAA Ayee and CW Roth and BS Akpa, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 468, 227-237 (2016). (DOI: 10.1016/j.jcis.2016.01.056) (abstract)
Notch insensitive strength and ductility in gold nanowires, C Ensslen and C Brandl and G Richter and R Schwaiger and O Kraft, ACTA MATERIALIA, 108, 317-324 (2016). (DOI: 10.1016/j.actamat.2016.02.015) (abstract)
Symmetric tilt boundaries in body-centered cubic tantalum, EN Hahn and SJ Fensin and TC Germann and MA Meyers, SCRIPTA MATERIALIA, 116, 108-111 (2016). (DOI: 10.1016/j.scriptamat.2016.01.038) (abstract)
Intrinsic structural transitions of the pyramidal I < c plus a > dislocation in magnesium, ZX Wu and WA Curtin, SCRIPTA MATERIALIA, 116, 104-107 (2016). (DOI: 10.1016/j.scriptamat.2016.01.041) (abstract)
Interaction between coherent second-phase particles and migrating boundaries: Boundary effect and particle reorientation, J Zhou and SH Zhang and XN Wang and BB Zhao and XP Dong and LT Zhang, SCRIPTA MATERIALIA, 116, 100-103 (2016). (DOI: 10.1016/j.scriptamat.2016.02.010) (abstract)
Implicit Solvent Coarse-Grained Model of Polyamidoamine Dendrimers: Role of Generation and pH, L Chong and F Aydin and M Dutt, JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 920-926 (2016). (DOI: 10.1002/jcc.24277) (abstract)
Growth and structural determination of He bubbles in iron/chromium alloys using molecular dynamics simulations, A Abhishek and M Warrier and R Ganesh and A Caro, JOURNAL OF NUCLEAR MATERIALS, 472, 82-88 (2016). (DOI: 10.1016/j.jnucmat.2016.02.001) (abstract)
Atomistic study on mixed-mode fracture mechanisms of ferrite iron interacting with coherent copper and nickel nanoclusters, AT Al-Motasem and NT Mai and ST Choi and M Posselt, JOURNAL OF NUCLEAR MATERIALS, 472, 20-27 (2016). (DOI: 10.1016/j.jnucmat.2015.12.046) (abstract)
Transitional grain boundary structures and the influence on thermal, mechanical and energy properties from molecular dynamics simulations, NJ Burbery and R Das and WG Ferguson, ACTA MATERIALIA, 108, 355-366 (2016). (DOI: 10.1016/j.actamat.2016.01.054) (abstract)
Time, stress, and temperature-dependent deformation in nanostructured copper: Stress relaxation tests and simulations, XS Yang and YJ Wang and GY Wang and HR Zhai and LH Dai and TY Zhang, ACTA MATERIALIA, 108, 252-263 (2016). (DOI: 10.1016/j.actamat.2016.02.021) (abstract)
Hardening under compression in Au foams, CJ Ruestes and D Farkas and A Caro and EM Bringa, ACTA MATERIALIA, 108, 1-7 (2016). (DOI: 10.1016/j.actamat.2016.02.030) (abstract)
Cutoff nonlinearities in the low-temperature vibrations of glasses and crystals, H Mizuno and LE Silbert and M Sperl and S Mossa and JL Barrat, PHYSICAL REVIEW E, 93, 043314 (2016). (DOI: 10.1103/PhysRevE.93.043314) (abstract)
Free energy contributions and structural characterization of stacking disordered ices, A Hudait and SW Qiu and L Lupi and V Molinero, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 9544-9553 (2016). (DOI: 10.1039/c6cp00915h) (abstract)
Structural Evolutions of ZnS Nanoparticles in Hydrated and Bare States, M Khalkhali and HB Zeng and QX Liu and H Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 7870-7884 (2016). (DOI: 10.1021/acs.jpcc.6b01436) (abstract)
Elastic properties of gold supracrystals: Effects of nanocrystal size, ligand length, and nanocrystallinity, XP Liu and Y Ni and LH He, JOURNAL OF CHEMICAL PHYSICS, 144, 144507 (2016). (DOI: 10.1063/1.4946029) (abstract)
Hydrogen bonding in DPD: application to low molecular weight alcohol- water mixtures, G Kacar and G de With, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 9554-9560 (2016). (DOI: 10.1039/c6cp00729e) (abstract)
The free energy of the metastable supersaturated vapor via restricted ensemble simulations. III. An extension to the Corti and Debenedetti subcell constraint algorithm, C Nie and J Geng and WH Marlow, JOURNAL OF CHEMICAL PHYSICS, 144, 144503 (2016). (DOI: 10.1063/1.4945723) (abstract)
Cage effect in supercooled molecular liquids: Local anisotropies and collective solid-like response, S Bernini and D Leporini, JOURNAL OF CHEMICAL PHYSICS, 144, 144505 (2016). (DOI: 10.1063/1.4945756) (abstract)
Hydrogenated pyrene: Statistical single-carbon loss below the knockout threshold, M Wolf and L Giacomozzi and M Gatchell and N de Ruette and MH Stockett and HT Schmidt and H Cederquist and H Zettergren, EUROPEAN PHYSICAL JOURNAL D, 70, 85 (2016). (DOI: 10.1140/epjd/e2016-60735-3) (abstract)
Thin Film Phase and Local Chirality of Surface-Bound MOP4 Nanofibers, F Balzer and C Rothel and HG Rubahn and A Lutzen and J Parisi and R Resel and M Schiek, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 7653-7661 (2016). (DOI: 10.1021/acs.jpcc.6b01273) (abstract)
Molecular Dynamics Simulations of Hydrogen Diffusion in Aluminum, XW Zhou and F El Gabaly and V Stavila and MD Allendorf, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 7500-7509 (2016). (DOI: 10.1021/acs.jpcc.6b01802) (abstract)
Size-dependent pyroelectric properties of gallium nitride nanowires, J Zhang and CY Wang, JOURNAL OF APPLIED PHYSICS, 119, 145102 (2016). (DOI: 10.1063/1.4945765) (abstract)
Shock wave propagation and spall failure in single crystal Mg at atomic scales, G Agarwal and AM Dongare, JOURNAL OF APPLIED PHYSICS, 119, 145901 (2016). (DOI: 10.1063/1.4944942) (abstract)
Inelastic response of silicon to shock compression, A Higginbotham and PG Stubley and AJ Comley and JH Eggert and JM Foster and DH Kalantar and D McGonegle and S Patel and LJ Peacock and SD Rothman and RF Smith and MJ Suggit and JS Wark, SCIENTIFIC REPORTS, 6, 24211 (2016). (DOI: 10.1038/srep24211) (abstract)
Enhancing the ballistic thermal transport of silicene through smooth interface coupling, CY Chen and YC She and HP Xiao and JW Ding and JX Cao and ZX Guo, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 145003 (2016). (DOI: 10.1088/0953-8984/28/14/145003) (abstract)
Predicting the Mechanical Properties of Organic Semiconductors Using Coarse-Grained Molecular Dynamics Simulations, SE Root and S Savagatrup and CJ Pais and G Arya and DJ Lipomi, MACROMOLECULES, 49, 2886-2894 (2016). (DOI: 10.1021/acs.macromol.6b00204) (abstract)
Normal Modes and Dielectric Spectra of Diblock Copolymers in Lamellar Phases, V Sethuraman and V Pryamitsyn and V Ganesan, MACROMOLECULES, 49, 2821-2831 (2016). (DOI: 10.1021/acs.macromol.5b02721) (abstract)
Cluster Morphology-Polymer Dynamics Correlations in Sulfonated Polystyrene Melts: Computational Study, A Agrawal and D Perahia and GS Grest, PHYSICAL REVIEW LETTERS, 116, 158001 (2016). (DOI: 10.1103/PhysRevLett.116.158001) (abstract)
Direct Phase Equilibrium Simulations of NIPAM Oligomers in Water, V Botan and V Ustach and R Faller and K Leonhard, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 3434-3440 (2016). (DOI: 10.1021/acs.jpcb.6b00228) (abstract)
PFC and Triglyme for Li-Air Batteries: A Molecular Dynamics Study, N Kuritz and M Murat and M Balaish and Y Ein-Eli and A Natan, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 3370-3377 (2016). (DOI: 10.1021/acs.jpcb.5b12075) (abstract)
The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation, LB Skinner and M Galib and JL Fulton and CJ Mundy and JB Parise and VT Pham and GK Schenter and CJ Benmore, JOURNAL OF CHEMICAL PHYSICS, 144, 134504 (2016). (DOI: 10.1063/1.4944935) (abstract)
Analysis of nucleation using mean first-passage time data from molecular dynamics simulation, DA Nicholson and GC Rutledge, JOURNAL OF CHEMICAL PHYSICS, 144, 134105 (2016). (DOI: 10.1063/1.4945256) (abstract)
Collective superlubricity of graphene flakes, MM van Wijk and AS de Wijn and A Fasolino, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 134007 (2016). (DOI: 10.1088/0953-8984/28/13/134007) (abstract)
Effect of multiaxial loading on evolution of {10(1)over-bar2} twinning in magnesium single crystals, S Rawat and SP Joshi, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 659, 256-269 (2016). (DOI: 10.1016/j.msea.2016.02.049) (abstract)
Effect of Surface Chemistry on the Mechanisms and Governing Laws of Friction and Wear, L Dai and V Sorkin and YW Zhang, ACS APPLIED MATERIALS & INTERFACES, 8, 8765-8772 (2016). (DOI: 10.1021/acsami.5b10232) (abstract)
High-temperature behavior of monolayer graphyne and graphdiyne, SY Ma and M Zhang and LZ Sun and KW Zhang, CARBON, 99, 547-555 (2016). (DOI: 10.1016/j.carbon.2015.12.086) (abstract)
Graphene healing mechanisms: A theoretical investigation, T Botari and R Paupitz and PAD Autreto and DS Galvao, CARBON, 99, 302-309 (2016). (DOI: 10.1016/j.carbon.2015.11.070) (abstract)
Atomistic simulations of the nanoindentation-induced incipient plasticity in Ni3Al crystal, K Xiong and HM Lu and JF Gu, COMPUTATIONAL MATERIALS SCIENCE, 115, 214-226 (2016). (DOI: 10.1016/j.commatsci.2015.12.045) (abstract)
Bubble formation on solid surface with a cavity based on molecular dynamics simulation, XH She and TA Shedd and B Lindeman and YG Yin and XS Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 95, 278-287 (2016). (DOI: 10.1016/j.ijheatmasstransfer.2015.11.082) (abstract)
Thermal rectification and negative differential thermal resistance behaviors in graphene/hexagonal boron nitride heterojunction, XK Chen and ZX Xie and WX Zhou and LM Tang and KQ Chen, CARBON, 100, 492-500 (2016). (DOI: 10.1016/j.carbon.2016.01.045) (abstract)
Physical adsorption of polyvinyl pyrrolidone on carbon nanotubes under shear studied with dissipative particle dynamics simulations, MD Vo and DV Papavassiliou, CARBON, 100, 291-301 (2016). (DOI: 10.1016/j.carbon.2015.12.105) (abstract)
New insights into the thermal reduction of graphene oxide: Impact of oxygen clustering, PV Kumar and NM Bardhan and GY Chen and ZY Li and AM Belcher and JC Grossman, CARBON, 100, 90-98 (2016). (DOI: 10.1016/j.carbon.2015.12.087) (abstract)
The effect of interfacial charge distributions and terminations in LTA zeolites, B Jensen and B Kvamme and T Kuznetsova, MICROPOROUS AND MESOPOROUS MATERIALS, 224, 135-142 (2016). (DOI: 10.1016/j.micromeso.2015.11.031) (abstract)
Characterization of high energy Xe ion irradiation effects in single crystal molybdenum with depth-resolved synchrotron microbeam diffraction, D Yun and YB Miao and RQ Xu and ZG Mei and K Mo and W Mohamed and B Ye and MJ Pellin and AM Yacout, JOURNAL OF NUCLEAR MATERIALS, 471, 272-279 (2016). (DOI: 10.1016/j.jnucmat.2015.12.007) (abstract)
Analysis of Cohesive Microsized Particle Packing Structure Using History-Dependent Contact Models, R Tayeb and X Dou and YJ Mao and YW Zhang, JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING-TRANSACTIONS OF THE ASME, 138, 041005 (2016). (DOI: 10.1115/1.4031246) (abstract)
Qualitative Evaluation of Ultra-thin Multi-layer Diamond-Like Carbon Coatings Using Molecular Dynamics Nanoindentation Simulations, MR Price and A Ovcharenko and B Raeymaekers, TRIBOLOGY LETTERS, 62, 3 (2016). (DOI: 10.1007/s11249-016-0655-1) (abstract)
Effectiveness of the Young-Laplace equation at nanoscale, HL Liu and GX Cao, SCIENTIFIC REPORTS, 6, 23936 (2016). (DOI: 10.1038/srep23936) (abstract)
Light-induced self-assembly of active rectification devices, J Stenhammar and R Wittkowski and D Marenduzzo and ME Cates, SCIENCE ADVANCES, 2, e1501850 (2016). (DOI: 10.1126/sciadv.1501850) (abstract)
MEDYAN: Mechanochemical Simulations of Contraction and Polarity Alignment in Actomyosin Networks, K Popov and J Komianos and GA Papoian, PLOS COMPUTATIONAL BIOLOGY, 12, e1004877 (2016). (DOI: 10.1371/journal.pcbi.1004877) (abstract)
Atomistic simulations of tungsten surface evolution under low-energy neon implantation, M Backman and KD Hammond and F Sefta and BD Wirth, NUCLEAR FUSION, 56, 046008 (2016). (DOI: 10.1088/0029-5515/56/4/046008) (abstract)
Functionalization mediates heat transport in graphene nanoflakes, HX Han and Y Zhang and N Wang and MK Samani and YX Ni and ZY Mijbil and M Edwards and SY Xiong and K Saaskilahti and M Murugesan and YF Fu and LL Ye and H Sadeghi and S Bailey and YA Kosevich and CJ Lambert and J Liu and S Volz, NATURE COMMUNICATIONS, 7, 11281 (2016). (DOI: 10.1038/ncomms11281) (abstract)
Molecular dynamics simulation of interparticle spacing and many-body effect in gold supracrystals, XP Liu and Y Ni and LH He, NANOTECHNOLOGY, 27, 135707 (2016). (DOI: 10.1088/0957-4484/27/13/135707) (abstract)
Negative Poisson's Ratio in Single-Layer Graphene Ribbons, JW Jiang and HS Park, NANO LETTERS, 16, 2657-2662 (2016). (DOI: 10.1021/acs.nanolett.6b00311) (abstract)
Molecular Dynamics Study of Solute Pinning Effects on Grain Boundary Migration in the Aluminum Magnesium Alloy System, MJ Rahman and HS Zurob and JJ Hoyt, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 47A, 1889-1897 (2016). (DOI: 10.1007/s11661-016-3322-0) (abstract)
Mechanical behaviour of carbon nanotubes under combined twisting- bending, B Faria and N Silvestre and JNC Lopes, MECHANICS RESEARCH COMMUNICATIONS, 73, 19-24 (2016). (DOI: 10.1016/j.mechrescom.2016.01.010) (abstract)
Modeling the Effect of Polymer Composition on Ionic Aggregation in Poly(propylene glycol)-Based Ionenes, P Vijayaraghavan and JR Brown and LM Hall, MACROMOLECULAR CHEMISTRY AND PHYSICS, 217, 930-939 (2016). (DOI: 10.1002/macp.201500466) (abstract)
MCPB.py: A Python Based Metal Center Parameter Builder, PF Li and KM Merz, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 56, 599-604 (2016). (DOI: 10.1021/acs.jcim.5b00674) (abstract)
Using Molecular Simulations To Develop Reliable Design Tools and Correlations for Engineering Applications of Aqueous Electrolyte Solutions, KR Hinkle and CJ Jameson and S Murad, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 61, 1578-1584 (2016). (DOI: 10.1021/acs.jced.5b00945) (abstract)
Stress and surface tension analyses of water on graphene-coated copper surfaces, CT Nguyen and B Kim, INTERNATIONAL JOURNAL OF PRECISION ENGINEERING AND MANUFACTURING, 17, 503-510 (2016). (DOI: 10.1007/s12541-016-0063-3) (abstract)
Impact protection behavior of a mordenite zeolite system, J Xu and R Hu and X Chen and D Hu, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 225, 363-373 (2016). (DOI: 10.1140/epjst/e2016-02630-y) (abstract)
Charging/Discharging Dynamics in Two-Dimensional Titanium Carbide (MXene) Slit Nanopore: Insights from molecular dynamic study, K Xu and X Ji and B Zhang and C Chen and YJ Ruan and L Miao and JJ Jiang, ELECTROCHIMICA ACTA, 196, 75-83 (2016). (DOI: 10.1016/j.electacta.2016.02.165) (abstract)
A comparison of empirical potentials for sliding simulations of MoS2, P Nicolini and T Polcar, COMPUTATIONAL MATERIALS SCIENCE, 115, 158-169 (2016). (DOI: 10.1016/j.commatsci.2016.01.013) (abstract)
An improved charge transfer ionic-embedded atom method potential for aluminum/alumina interface system based on damped shifted force method, H Mei and QW Liu and LS Liu and X Lai and J Li, COMPUTATIONAL MATERIALS SCIENCE, 115, 60-71 (2016). (DOI: 10.1016/j.commatsci.2015.12.044) (abstract)
Combustion in reactive multilayer Ni/Al nanofoils: Experiments and molecular dynamic simulation, AS Rogachev and SG Vadchenko and F Baras and O Politano and S Rouvimov and NV Sachkova and MD Grapes and TP Weihs and AS Mukasyan, COMBUSTION AND FLAME, 166, 158-169 (2016). (DOI: 10.1016/j.combustflame.2016.01.014) (abstract)
Structural evolution of graphene in air at the electrical breakdown limit, J Son and M Choi and H Choi and SJ Kim and S Kim and KR Lee and S Vantasin and I Tanabe and J Cha and Y Ozaki and BH Hong and IS Yang and J Hong, CARBON, 99, 466-471 (2016). (DOI: 10.1016/j.carbon.2015.11.075) (abstract)
Identification of the Shear Plane During Sliding of Solid Boundary Films: Potassium Chloride Films on Iron, HY Gao and WT Tysoe and A Martini, TRIBOLOGY LETTERS, 62, 4 (2016). (DOI: 10.1007/s11249-016-0654-2) (abstract)
Predictive analysis of chitosan-based nanocomposite biopolymers elastic properties at nano- and microscale, EL Kossovich and RA Safonov, JOURNAL OF MOLECULAR MODELING, 22, 75 (2016). (DOI: 10.1007/s00894-016-2942-z) (abstract)
SediFoam: A general-purpose, open-source CFD-DEM solver for particle- laden flow with emphasis on sediment transport, R Sun and H Xiao, COMPUTERS & GEOSCIENCES, 89, 207-219 (2016). (DOI: 10.1016/j.cageo.2016.01.011) (abstract)
Dynamics of attractive vesicles in shear flow, ZY Deng and D Zhang and LX Zhang, CHINESE JOURNAL OF POLYMER SCIENCE, 34, 623-636 (2016). (DOI: 10.1007/s10118-016-1785-5) (abstract)
Modeling the transport of water and ionic tracers in a micrometric clay sample, P Bacle and JF Dufreche and B Rotenberg and IC Bourg and V Marry, APPLIED CLAY SCIENCE, 123, 18-28 (2016). (DOI: 10.1016/j.clay.2015.12.014) (abstract)
Strength prediction in NiCo alloys - The role of composition and nanotwins, P Chowdhury and H Sehitoglu and HJ Maier and R Rateick, INTERNATIONAL JOURNAL OF PLASTICITY, 79, 237-258 (2016). (DOI: 10.1016/j.ijplas.2015.07.002) (abstract)
The anisotropy of hexagonal close-packed and liquid interface free energy using molecular dynamics simulations based on modified embedded- atom method, E Asadi and MA Zaeem, ACTA MATERIALIA, 107, 337-344 (2016). (DOI: 10.1016/j.actamat.2016.01.043) (abstract)
Effect of hydrogen environment on the separation of Fe grain boundaries, S Wang and ML Martin and IM Robertson and P Sofronis, ACTA MATERIALIA, 107, 279-288 (2016). (DOI: 10.1016/j.actamat.2016.01.067) (abstract)
Tensile mechanical properties of Ni-based superalloy of nanophases using molecular dynamics simulation, L Ma and SF Xiao and HQ Deng and WY Hu, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 253, 726-732 (2016). (DOI: 10.1002/pssb.201552149) (abstract)
Chemically Driven Interfacial Coupling in Charge-Transfer Mediated Functional Superstructures, BB Xu and HS Li and HQ Li and AJ Wilson and L Zhang and K Chen and KA Willets and F Ren and JC Grossman and SQ Ren, NANO LETTERS, 16, 2851-2859 (2016). (DOI: 10.1021/acs.nanolett.6b00712) (abstract)
Phonon Scattering Dynamics of Thermophoretic Motion in Carbon Nanotube Oscillators, MVD Prasad and B Bhattacharya, NANO LETTERS, 16, 2174-2180 (2016). (DOI: 10.1021/acs.nanolett.5b04014) (abstract)
Effect of Sodium Dodecyl Sulfate Adsorption on the Behavior of Water inside Single Walled Carbon Nanotubes with Dissipative Particle Dynamics Simulation, MD Vo and DV Papavassiliou, MOLECULES, 21, 500 (2016). (DOI: 10.3390/molecules21040500) (abstract)
The Influence of Crosslink Density on the Failure Behavior in Amorphous Polymers by Molecular Dynamics Simulations, JH Zhao and PS Yu and SH Dong, MATERIALS, 9, 234 (2016). (DOI: 10.3390/ma9040234) (abstract)
Ambipolar Transport in Solution-Synthesized Graphene Nanoribbons, J Gao and FJ Uribe-Romo and JD Saathoff and H Arslan and CR Crick and SJ Hein and B Itin and P Clancy and WR Dichtel and YL Loo, ACS NANO, 10, 4847-4856 (2016). (DOI: 10.1021/acsnano.6b00643) (abstract)
Progress in particle-based multiscale and hybrid methods for flow applications, TR Teschner and L Konozsy and KW Jenkins, MICROFLUIDICS AND NANOFLUIDICS, 20, 68 (2016). (DOI: 10.1007/s10404-016-1729-y) (abstract)
Shock compression of 001 single crystal silicon, S Zhao and EN Hahn and B Kad and BA Remington and EM Bringa and MA Meyers, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 225, 335-341 (2016). (DOI: 10.1140/epjst/e2016-02634-7) (abstract)
Failure Mechanisms and Scaling Laws of Nanoporous Aluminum: A Computational Study, N Winter and M Becton and LY Zhang and XQ Wang, ADVANCED ENGINEERING MATERIALS, 18, 632-642 (2016). (DOI: 10.1002/adem.201500315) (abstract)
Computational Modeling of the Liquid Structure of Grossular Ca3Al2Si3O12 Glass-Ceramics, SS Dalgic and V Guder, ACTA PHYSICA POLONICA A, 129, 535-537 (2016). (DOI: 10.12693/APhysPolA.129.535) (abstract)
Combined Microstructure and Heat Transfer Modeling of Carbon Nanotube Thermal Interface Materials, S Sadasivam and SL Hodson and MR Maschmann and TS Fisher, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 138, 042402 (2016). (DOI: 10.1115/1.4032174) (abstract)
Predicting the three-dimensional folding of cis-regulatory regions in mammalian genomes using bioinformatic data and polymer models, CA Brackley and JM Brown and D Waithe and C Babbs and J Davies and JR Hughes and VJ Buckle and D Marenduzzo, GENOME BIOLOGY, 17, 59 (2016). (DOI: 10.1186/s13059-016-0909-0) (abstract)
Shock Loading of Granular Ni/Al Composites. Part 2: Shock-Induced Chemistry, MJ Cherukara and TC Germann and EM Kober and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 6804-6813 (2016). (DOI: 10.1021/acs.jpcc.5b11528) (abstract)
Protein-Style Dynamical Transition in a Non-Biological Polymer and a Non-Aqueous Solvent, E Mamontov and VK Sharma and JM Borreguero and M Tyagi, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 3232-3239 (2016). (DOI: 10.1021/acs.jpcb.6b00866) (abstract)
Numerical investigation of sputtering power effect on nano-tribological properties of tantalum-nitride film using molecular dynamics simulation, SS Firouzabadi and K Dehghani and M Naderi and F Mahboubi, APPLIED SURFACE SCIENCE, 367, 197-204 (2016). (DOI: 10.1016/j.apsusc.2015.12.075) (abstract)
Some Aspects of Thermal Transport across the Interface between Graphene and Epoxy in Nanocomposites, Y Wang and CH Yang and QX Pei and YY Zhang, ACS APPLIED MATERIALS & INTERFACES, 8, 8272-8279 (2016). (DOI: 10.1021/acsami.6b00325) (abstract)
Mean residence time by hierarchical clustering analysis, L Guzzardi and DF Cazar and CV del Hierro and FJ Torres and MA Mendez, THEORETICAL CHEMISTRY ACCOUNTS, 135, 106 (2016). (DOI: 10.1007/s00214-016-1860-6) (abstract)
Perversions with a twist, PES Silva and JL Trigueiros and AC Trindade and R Simoes and RG Dias and MH Godinho and FV de Abreu, SCIENTIFIC REPORTS, 6, 23413 (2016). (DOI: 10.1038/srep23413) (abstract)
Rigidity in Condensed Matter and Its Origin in Configurational Constraint, S Saw and P Harrowell, PHYSICAL REVIEW LETTERS, 116, 137801 (2016). (DOI: 10.1103/PhysRevLett.116.137801) (abstract)
Extraction of Picric Acid from Wastewater by a Secondary Amine (Amberlite LA2) in Octan-1-ol: Equilibrium, Kinetics, Thermodynamics, and Molecular Dynamics Simulation, H Uslu and D Datta and HS Bamufleh, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 55, 3659-3667 (2016). (DOI: 10.1021/acs.iecr.5b04750) (abstract)
Multiscale Simulations Reveal Key Aspects of the Proton Transport Mechanism in the ClC-ec1 Antiporter, S Lee and JMJ Swanson and GA Voth, BIOPHYSICAL JOURNAL, 110, 1334-1345 (2016). (DOI: 10.1016/j.bpj.2016.02.014) (abstract)
Multiscale Simulation and Modeling of Multilayer Heteroepitactic Growth of C-60 on Pentacene, YM Acevedo and RA Cantrell and PG Berard and DL Koch and P Clancy, LANGMUIR, 32, 3045-3056 (2016). (DOI: 10.1021/acs.langmuir.5b04500) (abstract)
A Method for Molecular Dynamics on Curved Surfaces, S Paquay and R Kusters, BIOPHYSICAL JOURNAL, 110, 1226-1233 (2016). (DOI: 10.1016/j.bpj.2016.02.017) (abstract)
Achieving thermal rectification in designed liquid-liquid systems, S Murad and IK Puri, APPLIED PHYSICS LETTERS, 108, 134101 (2016). (DOI: 10.1063/1.4944791) (abstract)
Analysis of hydrodynamic fluctuations in heterogeneous adjacent multidomains in shear flow, X Bian and MG Deng and YH Tang and GE Karniadakis, PHYSICAL REVIEW E, 93, 033312 (2016). (DOI: 10.1103/PhysRevE.93.033312) (abstract)
High temperature breakdown of the Stokes-Einstein relation in a computer simulated Cu-Zr melt, XJ Han and JG Li and HR Schober, JOURNAL OF CHEMICAL PHYSICS, 144, 124505 (2016). (DOI: 10.1063/1.4944081) (abstract)
Early stage oxynitridation process of Si(001) surface by NO gas: Reactive molecular dynamics simulation study, H Cao and P Srivastava and K Choi and S Kim and KR Lee, JOURNAL OF APPLIED PHYSICS, 119, 125305 (2016). (DOI: 10.1063/1.4944707) (abstract)
Strategies for modulating the luminescence properties of pyronin Y dye- clay films: an experimental and theoretical study, N Epelde-Elezcano and V Martinez-Martinez and E Duque-Redondo and I Temino and H Manzano and I Lopez-Arbeloa, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 8730-8738 (2016). (DOI: 10.1039/c6cp00382f) (abstract)
Differences in the accumulation of ion-beam damage in Ni and NiFe explained by atomistic simulations, LK Beland and GD Samolyuk and RE Stoller, JOURNAL OF ALLOYS AND COMPOUNDS, 662, 415-420 (2016). (DOI: 10.1016/j.jallcom.2015.11.185) (abstract)
Anomalous capillary filling and wettability reversal in nanochannels, S Gravelle and C Ybert and L Bocquet and L Joly, PHYSICAL REVIEW E, 93, 033123 (2016). (DOI: 10.1103/PhysRevE.93.033123) (abstract)
Shear-coupled grain boundary migration assisted by unusual atomic shuffling, LL Niu and Y Zhang and XL Shu and F Gao and S Jin and HB Zhou and GH Lu, SCIENTIFIC REPORTS, 6, 23602 (2016). (DOI: 10.1038/srep23602) (abstract)
Interfacial adhesion properties of graphene sheet on nanoscale corrugated surface: a molecular dynamics simulation study, XQ Tang and K Zhang and XH Deng and P Zhang and Y Pei, MOLECULAR SIMULATION, 42, 405-412 (2016). (DOI: 10.1080/08927022.2015.1059430) (abstract)
The thermal conductivity in hybridised graphene and boron nitride nanoribbons modulated with strain, XK Chen and ZX Xie and WX Zhou and KQ Chen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 115301 (2016). (DOI: 10.1088/0022-3727/49/11/115301) (abstract)
Irradiation deformation near different atomic grain boundaries in alpha-Zr: An investigation of thermodynamics and kinetics of point defects, A Arjhangmehr and SAH Feghhi, SCIENTIFIC REPORTS, 6, 23333 (2016). (DOI: 10.1038/srep23333) (abstract)
c-axis preferential orientation of hydroxyapatite accounts for the high wear resistance of the teeth of black carp (Mylopharyngodon piceus), JM Fu and C He and B Xia and Y Li and Q Feng and QF Yin and XH Shi and X Feng and HT Wang and HM Yao, SCIENTIFIC REPORTS, 6, 23509 (2016). (DOI: 10.1038/srep23509) (abstract)
Coherent phonon transport in short-period two-dimensional superlattices of graphene and boron nitride, C da Silva and F Saiz and DA Romero and CH Amon, PHYSICAL REVIEW B, 93, 125427 (2016). (DOI: 10.1103/PhysRevB.93.125427) (abstract)
The Effect of V-MoS3 Point Defect on the Elastic Properties of Monolayer MoS2 with REBO Potentials, ML Li and YL Wan and LP Tu and YC Yang and J Lou, NANOSCALE RESEARCH LETTERS, 11, 155 (2016). (DOI: 10.1186/s11671-016-1377-x) (abstract)
Dynamics of Polydots: Soft Luminescent Polymeric Nanoparticles, S Maskey and NC Osti and GS Grest and D Perahia, MACROMOLECULES, 49, 2399-2407 (2016). (DOI: 10.1021/acs.macromol.5b02776) (abstract)
Unraveling the Dynamics of Aminopolymer/Silica Composites, JMY Carrillo and MA Sakwa-Novak and A Holewinski and ME Potter and G Rother and CW Jones and BG Sumpter, LANGMUIR, 32, 2617-2625 (2016). (DOI: 10.1021/acs.langmuir.5b04299) (abstract)
Free-energy calculations using classical molecular simulation: application to the determination of the melting point and chemical potential of a flexible RDX model, MS Sellers and M Lisal and JK Brennan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 7841-7850 (2016). (DOI: 10.1039/c5cp06164d) (abstract)
Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations, DJ Hardy and MA Wolff and JL Xia and K Schulten and RD Skeel, JOURNAL OF CHEMICAL PHYSICS, 144, 114112 (2016). (DOI: 10.1063/1.4943868) (abstract)
Mechanochemical stability of sub-nm ZnO chains, GJ Soldano and FM Zanotto and MM Mariscal, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 7688-7694 (2016). (DOI: 10.1039/c5cp07797d) (abstract)
Characterizing phonon dynamics using stochastic sampling, K Kunal and NR Aluru, JOURNAL OF APPLIED PHYSICS, 119, 115101 (2016). (DOI: 10.1063/1.4943590) (abstract)
A molecular dynamics simulation of thermodynamic properties of 1, 3, 5-triamino-2, 4, 6-trinitrobenzene under high pressure and high temperature, H Fan and FD Nie and Y Long and J Chen, ACTA PHYSICA SINICA, 65, 066201 (2016). (DOI: 10.7498/aps.65.066201) (abstract)
Heredity of icosahedrons: a kinetic parameter related to glass-forming abilities of rapidly solidified Cu56Zr44 alloys, YH Deng and DD Wen and C Peng and YD Wei and R Zhao and P Peng, ACTA PHYSICA SINICA, 65, 066401 (2016). (DOI: 10.7498/aps.65.066401) (abstract)
Delocalized Plastic Flow in Proton-Irradiated Monolithic Metallic Glasses, J Heo and S Kim and S Ryu and D Jang, SCIENTIFIC REPORTS, 6, 23244 (2016). (DOI: 10.1038/srep23244) (abstract)
Hydrodynamic slip in silicon nanochannels, B Ramos-Alvarado and S Kumar and GP Peterson, PHYSICAL REVIEW E, 93, 033117 (2016). (DOI: 10.1103/PhysRevE.93.033117) (abstract)
Dynamic Stratification in Drying Films of Colloidal Mixtures, A Fortini and I Martin-Fabiani and JL De La Haye and PY Dugas and M Lansalot and F D'Agosto and E Bourgeat-Lami and JL Keddie and RP Sear, PHYSICAL REVIEW LETTERS, 116, 118301 (2016). (DOI: 10.1103/PhysRevLett.116.118301) (abstract)
Multi-Shell Hollow Nanogels with Responsive Shell Permeability, AJ Schmid and J Dubbert and AA Rudov and JS Pedersen and P Lindner and M Karg and II Potemkin and W Richtering, SCIENTIFIC REPORTS, 6, 22736 (2016). (DOI: 10.1038/srep22736) (abstract)
Surface Structure and Dynamics of Ions at the Liquid-Vapor Interface of Binary Ionic Liquid Mixtures: Molecular Dynamics Studies, S Palchowdhury and BL Bhargava, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 5430-5441 (2016). (DOI: 10.1021/acs.jpcc.5b10868) (abstract)
Exothermic Self-Sustained Waves with Amorphous Nickel, KV Manukyan and CE Shuck and MJ Cherukara and S Rouvimov and DY Kovalev and A Strachan and AS Mukasyan, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 5827-5838 (2016). (DOI: 10.1021/acs.jpcc.6b00752) (abstract)
Conformational Properties of Comb-Like Polyelectrolytes: A Coarse- Grained MD Study, M Ghelichi and MH Eikerling, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 2859-2867 (2016). (DOI: 10.1021/acs.jpcb.6b00568) (abstract)
GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential, WD Chen and YL Zhu and FC Cui and LY Liu and ZY Sun and JZ Chen and YQ Li, PLOS ONE, 11, e0151704 (2016). (DOI: 10.1371/journal.pone.0151704) (abstract)
Phonon Transport at Crystalline Si/Ge Interfaces: The Role of Interfacial Modes of Vibration, K Gordiz and A Henry, SCIENTIFIC REPORTS, 6, 23139 (2016). (DOI: 10.1038/srep23139) (abstract)
Using atomistic simulations to model cadmium telluride thin film growth, M Yu and SD Kenny, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 105002 (2016). (DOI: 10.1088/0953-8984/28/10/105002) (abstract)
Molecular Design of High CO2 Reactivity and Low Viscosity Ionic Liquids for CO2 Separative Facilitated Transport Membranes, A Otani and Y Zhang and T Matsuki and E Kamio and H Matsuyama and EJ Maginn, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 55, 2821-2830 (2016). (DOI: 10.1021/acs.iecr.6b00188) (abstract)
Superhigh moduli and tension-induced phase transition of monolayer gamma-boron at finite temperatures, JH Zhao and ZY Yang and N Wei and LZ Kou, SCIENTIFIC REPORTS, 6, 23233 (2016). (DOI: 10.1038/srep23233) (abstract)
Formation and growth of stacking fault tetrahedra in Ni via vacancy aggregation mechanism, DS Aidhy and CY Lu and K Jin and HB Bei and YW Zhang and LM Wang and WJ Weber, SCRIPTA MATERIALIA, 114, 137-141 (2016). (DOI: 10.1016/j.scriptamat.2015.12.020) (abstract)
Cold welding of Ag nanowires by large plastic deformation, L Liu and DZ Shen and GS Zou and P Peng and Y Zhou, SCRIPTA MATERIALIA, 114, 112-116 (2016). (DOI: 10.1016/j.scriptamat.2015.12.010) (abstract)
A dual deformation mechanism of grain boundary at different stress stages, L Zhang and C Lu and J Zhang and K Tieu, MATERIALS LETTERS, 167, 278-283 (2016). (DOI: 10.1016/j.matlet.2015.12.063) (abstract)
Molecular simulation of ethylene-expanded methanol: Phase behavior, structure, and transport properties, JL Kern and TJ Flynn and ZX Wang and WH Thompson and BB Laird, FLUID PHASE EQUILIBRIA, 411, 81-87 (2016). (DOI: 10.1016/j.fluid.2015.12.022) (abstract)
On the critical thickness for non-localized to localized plastic flow transition in metallic glasses: A molecular dynamics study, C Zhong and H Zhang and QP Cao and XD Wang and DX Zhang and U Ramamurty and JZ Jiang, SCRIPTA MATERIALIA, 114, 93-97 (2016). (DOI: 10.1016/j.scriptamat.2015.12.012) (abstract)
Ion adsorption and diffusion in smectite: Molecular, pore, and continuum scale views, RM Tinnacher and M Holmboe and C Tournassat and IC Bourg and JA Davis, GEOCHIMICA ET COSMOCHIMICA ACTA, 177, 130-149 (2016). (DOI: 10.1016/j.gca.2015.12.010) (abstract)
Influence of Surface Morphology on the Shear-Induced Wear of Alkylsilane Monolayers: Molecular Dynamics Study, AZ Summers and CR Iacovella and MR Billingsley and ST Arnold and PT Cummings and C McCabe, LANGMUIR, 32, 2348-2359 (2016). (DOI: 10.1021/acs.langmuir.5b03862) (abstract)
Stability characteristics and structural properties of single- and double-walled boron-nitride nanotubes under physical adsorption of Flavin mononucleotide (FMN) in aqueous environment using molecular dynamics simulations, R Ansari and S Ajori and A Ameri, APPLIED SURFACE SCIENCE, 366, 233-244 (2016). (DOI: 10.1016/j.apsusc.2016.01.098) (abstract)
The impact mitigation of a heterojunction nanotube-water system: behavior and mechanism, DY Hu and HL Jiang and KP Meng and J Xu and WY Lu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 7395-7403 (2016). (DOI: 10.1039/c6cp00255b) (abstract)
RETRACTED: Atomic-scale simulation to study the dynamical properties and local structure of Cu-Zr and Ni-Zr metallic glass-forming alloys (Retracted article. See vol. 18, pg. 19976, 2016), MH Yang and Y Li and JH Li and BX Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 7169-7183 (2016). (DOI: 10.1039/c5cp07676e) (abstract)
Mechanical properties of beta '' precipitates containing Al and/or Cu in age hardening Al alloys, Y Qiu and Y Kong and SD Xiao and Y Du, JOURNAL OF MATERIALS RESEARCH, 31, 580-588 (2016). (DOI: 10.1557/jmr.2016.63) (abstract)
A coarse-grain force field for RDX: Density dependent and energy conserving, JD Moore and BC Barnes and S Izvekov and M Lisal and MS Sellers and DE Taylor and JK Brennan, JOURNAL OF CHEMICAL PHYSICS, 144, 104501 (2016). (DOI: 10.1063/1.4942520) (abstract)
Ab initio parameterization of a charge optimized many-body forcefield for Si-SiO2: Validation and thermal transport in nanostructures, A France-Lanord and P Soukiassian and C Glattli and E Wimmer, JOURNAL OF CHEMICAL PHYSICS, 144, 104705 (2016). (DOI: 10.1063/1.4943396) (abstract)
Dislocation core structures in (0001) InGaN, SL Rhode and MK Horton and SL Sahonta and MJ Kappers and SJ Haigh and TJ Pennycook and C McAleese and CJ Humphreys and RO Dusane and MA Moram, JOURNAL OF APPLIED PHYSICS, 119, 105301 (2016). (DOI: 10.1063/1.4942847) (abstract)
Holliday Junction Thermodynamics and Structure: Coarse-Grained Simulations and Experiments, WJ Wang and LM Nocka and BZ Wiemann and DM Hinckley and I Mukerji and FW Starr, SCIENTIFIC REPORTS, 6, 22863 (2016). (DOI: 10.1038/srep22863) (abstract)
Subpicosecond energy transfer from a highly intense THz pulse to water: A computational study based on the TIP4P/2005 rigid-water-molecule model, PK Mishra and O Vendrell and R Santra, PHYSICAL REVIEW E, 93, 032124 (2016). (DOI: 10.1103/PhysRevE.93.032124) (abstract)
Crater production by energetic nanoparticle impact on Au nanofoams, C Anders and EM Bringa and HM Urbassek, APPLIED PHYSICS LETTERS, 108, 113108 (2016). (DOI: 10.1063/1.4944420) (abstract)
Property prediction with molecular dynamics simulations on graphene- epoxy coating materials, L Subramanian, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 251 (2016). (abstract)
Bending response of single layer MoS2, S Xiong and GX Cao, NANOTECHNOLOGY, 27, 105701 (2016). (DOI: 10.1088/0957-4484/27/10/105701) (abstract)
Average-atom interatomic potential for random alloys, C Varvenne and A Luque and WG Nohring and WA Curtin, PHYSICAL REVIEW B, 93, 104201 (2016). (DOI: 10.1103/PhysRevB.93.104201) (abstract)
Tunability of Gas-Expanded Liquids under Confinement: Phase Equilibrium and Transport Properties of Ethylene-Expanded Methanol in Mesoporous Silica, KG Steenbergen and JL Kern and ZX Wang and WH Thompson and BB Laird, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 5010-5019 (2016). (DOI: 10.1021/acs.jpcc.5b12750) (abstract)
Complex Structural and Dynamical Interplay of Cyano-Based Ionic Liquids, H Weber and B Kirchner, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 2471-2483 (2016). (DOI: 10.1021/acs.jpcb.6b00098) (abstract)
Twin Boundaries merely as Intrinsically Kinematic Barriers for Screw Dislocation Motion in FCC Metals, JY Zhang and HW Zhang and HF Ye and YG Zheng, SCIENTIFIC REPORTS, 6, 22893 (2016). (DOI: 10.1038/srep22893) (abstract)
Metastability and no criticality, D Chandler, NATURE, 531, E1-E2 (2016). (DOI: 10.1038/nature16539) (abstract)
Reusable Energy Absorption Performance Based on Nanofluidic Systems, HL Liu and GX Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 5213-5220 (2016). (DOI: 10.1021/acs.jpcc.6b00162) (abstract)
Reactive Force Field for Liquid Hydrazoic Acid with Applications to Detonation Chemistry, D Furman and F Dubnikova and ACT van Duin and Y Zeiri and R Kosloff, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 4744-4752 (2016). (DOI: 10.1021/acs.jpcc.5b10812) (abstract)
Thermodynamic Properties of Selected Homologous Series of Ionic Liquids Calculated Using Molecular Dynamics, C Cervinka and AAH Padua and M Fulem, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 2362-2371 (2016). (DOI: 10.1021/acs.jpcb.5b11070) (abstract)
Effects of Operating Temperature on the Electrical Performance of a Li- air Battery operated with Ionic Liquid Electrolyte, K Yoo and AM Dive and S Kazemiabnavi and S Banerjee and P Dutta, ELECTROCHIMICA ACTA, 194, 317-329 (2016). (DOI: 10.1016/j.electacta.2016.02.099) (abstract)
Elasticity limits structural superlubricity in large contacts, TA Sharp and L Pastewka and MO Robbins, PHYSICAL REVIEW B, 93, 121402 (2016). (DOI: 10.1103/PhysRevB.93.121402) (abstract)
Tension Amplification in Tethered Layers of Bottle-Brush Polymers, GM Leuty and M Tsige and GS Grest and M Rubinstein, MACROMOLECULES, 49, 1950-1960 (2016). (DOI: 10.1021/acs.macromol.5b02305) (abstract)
Influence of cross-linking rate on the structure of hypercrosslinked networks: Multiscale computer simulation, MK Glagolev and AA Lazutin and VV Vasilevskaya and AR Khokhlov, POLYMER, 86, 168-175 (2016). (DOI: 10.1016/j.polymer.2016.01.040) (abstract)
Manipulating Electronic Energy Disorder in Colloidal Quantum Dot Solids for Enhanced Charge Carrier Transport, S Lee and D Zhitomirsky and JC Grossman, ADVANCED FUNCTIONAL MATERIALS, 26, 1554-1562 (2016). (DOI: 10.1002/adfm.201504816) (abstract)
Morphology-enhanced conductivity in dry ionic liquids, A Erbasa and MO de la Cruz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 6441-6450 (2016). (DOI: 10.1039/c5cp07090b) (abstract)
Interplay between structure and transport properties of molten salt mixtures of ZnCl2-NaCl-KCl: A molecular dynamics study, VR Manga and N Swinteck and S Bringuier and P Lucas and P Deymier and K Muralidharan, JOURNAL OF CHEMICAL PHYSICS, 144, 094501 (2016). (DOI: 10.1063/1.4942588) (abstract)
Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors, VA Levashov, JOURNAL OF CHEMICAL PHYSICS, 144, 094502 (2016). (DOI: 10.1063/1.4942863) (abstract)
Orientation-dependent mechanical behavior and phase transformation of mono-crystalline silicon, JP Sun and AB Ma and JH Jiang and J Han and Y Han, JOURNAL OF APPLIED PHYSICS, 119, 095904 (2016). (DOI: 10.1063/1.4942933) (abstract)
Anharmonicity of optic modes in monolayer MoS2, P Anees and MC Valsakumar and BK Panigrahi, APPLIED PHYSICS LETTERS, 108, 101902 (2016). (DOI: 10.1063/1.4943546) (abstract)
Formation of randomly dispersed pores in Ga-doped ZnO between Al2O3 and glass via promoted atomic diffusion: Experimental and computational study, YN Ahn and H Yoon and SH Lee and HH Lee and H Kim, MATERIALS & DESIGN, 93, 304-310 (2016). (DOI: 10.1016/j.matdes.2015.12.133) (abstract)
Abnormal correlation between phase transformation and cooling rate for pure metals, JJ Han and CP Wang and XJ Liu and Y Wang and ZK Liu and TY Zhang and JZ Jiang, SCIENTIFIC REPORTS, 6, 22391 (2016). (DOI: 10.1038/srep22391) (abstract)
Refinement of a coarse-grained model of poly(2,6-dimethyl-1,4-phenylene ether) and its application to blends of PPE and PS, H Wang and BQ Shentu and R Faller, MOLECULAR SIMULATION, 42, 312-320 (2016). (DOI: 10.1080/08927022.2015.1047368) (abstract)
Stress testing the ELBA water model, W Ding and M Palaiokostas and M Orsi, MOLECULAR SIMULATION, 42, 337-346 (2016). (DOI: 10.1080/08927022.2015.1047367) (abstract)
Relating Molecular Morphology to Charge Mobility in Semicrystalline Conjugated Polymers, ML Jones and DM Huang and B Chakrabarti and C Groves, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 4240-4250 (2016). (DOI: 10.1021/acs.jpcc.5b11511) (abstract)
Role of Presolvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport, R Biswas and YLS Tse and A Tokmakoff and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 1793-1804 (2016). (DOI: 10.1021/acs.jpcb.5b09466) (abstract)
Tensile Strength of Liquids: Equivalence of Temporal and Spatial Scales in Cavitation, Y Cai and JY Huang and HA Wu and MH Zhu and WA Goddard and SN Luo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 806-810 (2016). (DOI: 10.1021/acs.jpclett.5b02798) (abstract)
Water-like Anomalies and Phase Behavior of a Pair Potential that Stabilizes Diamond, AA Bertolazzo and A Kumar and C Chakravarty and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 1649-1659 (2016). (DOI: 10.1021/acs.jpcb.5b08432) (abstract)
Reorientation of Isomeric Butanols: The Multiple Effects of Steric Bulk Arrangement on Hydrogen-Bond Dynamics, OO Mesele and AA Vartia and D Laage and WH Thompson, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 1546-1559 (2016). (DOI: 10.1021/acs.jpcb.5b07692) (abstract)
Liquid-Liquid Phase Transition in Nanoconfined Silicon Carbide, WK Wu and LN Zhang and SD Liu and HR Ren and XY Zhou and H Li, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 2815-2822 (2016). (DOI: 10.1021/jacs.5b13467) (abstract)
Stagnation of a droplet on a conical substrate determined by the critical curvature ratio, YQ Li and HA Wu and FC Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 085304 (2016). (DOI: 10.1088/0022-3727/49/8/085304) (abstract)
Mechanical behavior of silicon carbide nanoparticles under uniaxial compression, QX He and J Fei and C Tang and JX Zhong and LJ Meng, JOURNAL OF NANOPARTICLE RESEARCH, 18, 68 (2016). (DOI: 10.1007/s11051-016-3358-5) (abstract)
Tribological Behavior of Aqueous Copolymer Lubricant in Mixed Lubrication Regime, TD Ta and AK Tieu and HT Zhu and Q Zhu and PB Kosasih and J Zhang and GY Deng, ACS APPLIED MATERIALS & INTERFACES, 8, 5641-5652 (2016). (DOI: 10.1021/acsami.5b10905) (abstract)
Features of cubic and tetragonal structures of U-Mo alloys: Atomistic simulation, SV Starikov and LN Kolotova, SCRIPTA MATERIALIA, 113, 27-30 (2016). (DOI: 10.1016/j.scriptamat.2015.10.012) (abstract)
Tuning electromechanics of dynamic ripple pattern in graphene monolayer, HA Wu and XY Liu, CARBON, 98, 510-518 (2016). (DOI: 10.1016/j.carbon.2015.11.010) (abstract)
Directional Anisotropy of Crack Propagation Along I 3 pound Grain Boundary in BCC Fe, G Sainath and BK Choudhary, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 69, 525-530 (2016). (DOI: 10.1007/s12666-015-0783-6) (abstract)
Fatigue Deformation of Polycrystalline Cu Using Molecular Dynamics Simulations, G Sainath and P Rohith and BK Choudhary, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 69, 489-493 (2016). (DOI: 10.1007/s12666-015-0823-2) (abstract)
The Effect of Temperature on Creep Behaviour of Porous (1 at.%) Nano Crystalline Nickel, M Meraj and S Pal, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 69, 277-282 (2016). (DOI: 10.1007/s12666-015-0763-x) (abstract)
Molecular simulation of the effects of humidity and of interfacial Si- and B-hydroxyls on the adhesion energy between glass plates, ES Savoy and FA Escobedo, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 465, 233-241 (2016). (DOI: 10.1016/j.jcis.2015.11.024) (abstract)
Probing the accuracy of reactive and non-reactive force fields to describe physical and chemical properties of graphene-oxide, AF Fonseca and T Liang and DF Zhang and K Choudhary and SB Sinnott, COMPUTATIONAL MATERIALS SCIENCE, 114, 236-243 (2016). (DOI: 10.1016/j.commatsci.2015.12.030) (abstract)
Structure and properties of liquid Al-Cu alloys: Empirical potentials compared, J Dziedzic and S Winczewski and J Rybicki, COMPUTATIONAL MATERIALS SCIENCE, 114, 219-232 (2016). (DOI: 10.1016/j.commatsci.2015.12.014) (abstract)
Weak increase of the dynamic tensile strength of aluminum melt at the insertion of refractory inclusions, AE Mayer and PN Mayer, COMPUTATIONAL MATERIALS SCIENCE, 114, 178-182 (2016). (DOI: 10.1016/j.commatsci.2015.12.040) (abstract)
Effects of quenching rate on crack propagation in NiAl alloy using molecular dynamics, PH Sung and TC Chen, COMPUTATIONAL MATERIALS SCIENCE, 114, 13-17 (2016). (DOI: 10.1016/j.commatsci.2015.11.046) (abstract)
Role of nanotwins on fatigue crack growth resistance - Experiments and theory, S Alkan and P Chowdhury and H Sehitoglu and RG Rateick and HJ Maier, INTERNATIONAL JOURNAL OF FATIGUE, 84, 28-39 (2016). (DOI: 10.1016/j.ijfatigue.2015.11.012) (abstract)
MaMiCo: Software design for parallel molecular-continuum flow simulations, P Neumann and H Flohr and R Arora and P Jarmatz and N Tchipev and HJ Bungartz, COMPUTER PHYSICS COMMUNICATIONS, 200, 324-335 (2016). (DOI: 10.1016/j.cpc.2015.10.029) (abstract)
Strenghening mechanism of graphene/Ni nanolayered composite nanowires under uniaxial compression, ZY Yang and J Sun and ZX Lu and WJ Hu, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 59, 634603 (2016). (DOI: 10.1007/s11433-015-5764-6) (abstract)
A molecular dynamics investigation of the deformation mechanism and shape memory effect of epoxy shape memory polymers, H Yang and ZD Wang and YF Guo and XH Shi, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 59, 634601 (2016). (DOI: 10.1007/s11433-015-5758-4) (abstract)
Structural Transition in a Fluid of Spheroids: A Low-Density Vestige of Jamming, AP Cohen and S Dorosz and AB Schofield and T Schilling and E Sloutskin, PHYSICAL REVIEW LETTERS, 116, 098001 (2016). (DOI: 10.1103/PhysRevLett.116.098001) (abstract)
Macroscopic self-reorientation of interacting two-dimensional crystals, CR Woods and F Withers and MJ Zhu and Y Cao and G Yu and A Kozikov and M Ben Shalom and SV Morozov and MM van Wijk and A Fasolino and MI Katsnelson and K Watanabe and T Taniguchi and AK Geim and A Mishchenko and KS Novoselov, NATURE COMMUNICATIONS, 7, 10800 (2016). (DOI: 10.1038/ncomms10800) (abstract)
Ab initio calculations of grain boundaries in bcc metals, D Scheiber and R Pippan and P Puschnig and L Romaner, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 035013 (2016). (DOI: 10.1088/0965-0393/24/3/035013) (abstract)
Limitations of reactive atomistic potentials in describing defect structures in oxides, T Hynninen and T Musso and AS Foster, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 035022 (2016). (DOI: 10.1088/0965-0393/24/3/035022) (abstract)
Molecular dynamics simulation of nanometer scale mechanical properties of hexagonal Mg-Li alloy, A Mahata and K Sikdar, JOURNAL OF MAGNESIUM AND ALLOYS, 4, 36-43 (2016). (DOI: 10.1016/j.jma.2015.12.001) (abstract)
Ba6-3xNd8+2xTi18O54 Tungsten Bronze: A New High-Temperature n-Type Oxide Thermoelectric, F Azough and R Freer and SR Yeandel and JD Baran and M Molinari and SC Parker and E Guilmeau and D Kepaptsoglou and Q Ramasse and A Knox and D Gregory and D Paul and M Paul and A Montecucco and J Siviter and P Mullen and WG Li and G Han and EA Man and H Baig and T Mallick and N Sellami and G Min and T Sweet, JOURNAL OF ELECTRONIC MATERIALS, 45, 1894-1899 (2016). (DOI: 10.1007/s11664-015-4275-6) (abstract)
Thermal Conductivity Suppression in Nanostructured Silicon and Germanium Nanowires, A Ozden and A Kandemir and F Ay and NK Perkgoz and C Sevik, JOURNAL OF ELECTRONIC MATERIALS, 45, 1594-1600 (2016). (DOI: 10.1007/s11664-015-4127-4) (abstract)
Demonstrating an Order-of-Magnitude Sampling Enhancement in Molecular Dynamics Simulations of Complex Protein Systems, AC Pan and TM Weinreich and S Piana and DE Shaw, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 1360-1367 (2016). (DOI: 10.1021/acs.jctc.5b00913) (abstract)
Smooth particle hydrodynamics simulation of damage induced by a spherical indenter scratching a viscoplastic material, S Leroch and M Varga and SJ Eder and A Vernes and MR Ripoll and G Ganzenmuller, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 81, 188-202 (2016). (DOI: 10.1016/j.ijsolstr.2015.11.025) (abstract)
Reconsideration of metal surface sputtering due to bombardment of high- energy argon ion particles: a molecular dynamics study, KK Kammara and R Kumar and FS Donbosco, COMPUTATIONAL PARTICLE MECHANICS, 3, 3-13 (2016). (DOI: 10.1007/s40571-015-0070-7) (abstract)
Thermal conductivity of a new carbon nanotube analog: The diamond nanothread, HF Zhan and G Zhang and YY Zhang and VBC Tan and JM Bell and YT Gu, CARBON, 98, 232-237 (2016). (DOI: 10.1016/j.carbon.2015.11.012) (abstract)
Molecular Dynamics Simulations of the Orientation Effect on the Initial Plastic Deformation of Magnesium Single Crystals, Q Zu and YF Guo and S Xu and XZ Tang and YS Wang, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 29, 301-312 (2016). (DOI: 10.1007/s40195-015-0353-2) (abstract)
Mechanisms of Nanoglass Ultrastability, D Danilov and H Hahn and H Gleiter and W Wenzel, ACS NANO, 10, 3241-3247 (2016). (DOI: 10.1021/acsnano.5b05897) (abstract)
Thermo-coupled Surface Cauchy-Born theory: An engineering finite element approach to modeling of nanowire thermomechanical response, MN Esfahani and MR Sonne and JH Hattel and BE Alaca, MECHANICS OF MATERIALS, 94, 46-52 (2016). (DOI: 10.1016/j.mechmat.2015.11.011) (abstract)
Anomalous elastic buckling of layered crystalline materials in the absence of structure slenderness, MR Ren and YL Liu and JZ Liu and LF Wang and QS Zheng, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 88, 83-99 (2016). (DOI: 10.1016/j.jmps.2015.12.004) (abstract)
Unraveling the temperature dependence of the yield strength in single- crystal tungsten using atomistically-informed crystal plasticity calculations, D Cereceda and M Diehl and F Roters and D Raabe and JM Perlado and J Marian, INTERNATIONAL JOURNAL OF PLASTICITY, 78, 242-265 (2016). (DOI: 10.1016/j.ijplas.2015.09.002) (abstract)
Nanomechanical characterization and molecular mechanism study of nanoparticle reinforced and cross-linked chitosan biopolymer, A Rath and S Mathesan and P Ghosh, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 55, 42-52 (2016). (DOI: 10.1016/j.jmbbm.2015.10.005) (abstract)
Molecular dynamics simulation of the nonlinear behavior of the CNT- reinforced calcium silicate hydrate (C-S-H) composite, M Eftekhari and S Mohammadi, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 82, 78-87 (2016). (DOI: 10.1016/j.compositesa.2015.11.039) (abstract)
Simulation of Hydrocarbon Oil Contamination at the Head-Disk Interface Using Molecular Dynamics, YW Seo and A Ovcharenko and FE Talke, TRIBOLOGY LETTERS, 61, 28 (2016). (DOI: 10.1007/s11249-016-0648-0) (abstract)
Structure of Rigid Polymers Confined to Nanoparticles: Molecular Dynamics Simulations Insight, S Maskey and JMD Lane and D Perahia and GS Grest, LANGMUIR, 32, 2102-2109 (2016). (DOI: 10.1021/acs.langmuir.5b04568) (abstract)
Molecular dynamics simulations of a lithium/sodium carbonate mixture, A Ottochian and C Ricca and F Labat and C Adamo, JOURNAL OF MOLECULAR MODELING, 22, 61 (2016). (DOI: 10.1007/s00894-016-2921-4) (abstract)
Dynamic mechanical characterization of CNT-PP nanocomposites, A Mandal and SP Singh and R Prasad, JOURNAL OF MOLECULAR MODELING, 22, 66 (2016). (DOI: 10.1007/s00894-016-2924-1) (abstract)
On the vibrational behavior of single- and double-walled carbon nanotubes under the physical adsorption of biomolecules in the aqueous environment: a molecular dynamics study, S Ajori and R Ansari and M Darvizeh, JOURNAL OF MOLECULAR MODELING, 22, 62 (2016). (DOI: 10.1007/s00894-016-2927-y) (abstract)
On noise and the performance benefit of nonblocking collectives, PM Widener and S Levy and KB Ferreira and T Hoefler, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 30, 121-133 (2016). (DOI: 10.1177/1094342015611952) (abstract)
Continuum models calibrated with atomistic simulations for the transverse vibrations of silicon nanowires, HN Pishkenari and B Afsharmanesh and F Tajaddodianfar, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 100, 8-24 (2016). (DOI: 10.1016/j.ijengsci.2015.11.005) (abstract)
Formation of nanoscale titanium carbides in ferrite: an atomic study, YN Lv and P Hodgson and LX Kong and WM Gao, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 122, 238 (2016). (DOI: 10.1007/s00339-016-9779-2) (abstract)
Quantitative measurements of grain boundary excess volume from HAADF- STEM micrographs, Y Buranova and H Rosner and SV Divinski and R Imlau and G Wilde, ACTA MATERIALIA, 106, 367-373 (2016). (DOI: 10.1016/j.actamat.2016.01.033) (abstract)
The electric charge and climb of edge dislocations in perovskite oxides: The case of high-pressure MgSiO3 bridgmanite, P Hirel and P Carrez and E Clouet and P Cordier, ACTA MATERIALIA, 106, 313-321 (2016). (DOI: 10.1016/j.actamat.2016.01.019) (abstract)
Structure-property relationships in nanoporous metallic glasses, D Sopu and C Soyarslan and B Sarac and S Bargmann and M Stoica and J Eckert, ACTA MATERIALIA, 106, 199-207 (2016). (DOI: 10.1016/j.actamat.2015.12.026) (abstract)
Structural-disorder and its effect on mechanical properties in single- phase TaNbHfZr high-entropy alloy, S Maiti and W Steurer, ACTA MATERIALIA, 106, 87-97 (2016). (DOI: 10.1016/j.actamat.2016.01.018) (abstract)
Influence of nanoparticle surface chemistry on ion transport in polymer nanocomposite electrolytes, S Mogurampelly and V Ganesan, SOLID STATE IONICS, 286, 57-65 (2016). (DOI: 10.1016/j.ssi.2015.12.018) (abstract)
Influence of point defects on the phonon thermal conductivity and phonon density of states of Bi2Te3, ON Bedoya-Martinez and A Hashibon and C Elsasser, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 213, 684-693 (2016). (DOI: 10.1002/pssa.201532436) (abstract)
Molecular Dynamics Study on Explosive Boiling of Thin Liquid Argon Film on Nanostructured Surface Under Different Wetting Conditions, SM Shavik and MN Hasan and AKMM Morshed, JOURNAL OF ELECTRONIC PACKAGING, 138, 010904 (2016). (DOI: 10.1115/1.4032463) (abstract)
Ash Fusion Properties from Molecular Dynamics Simulation: Role of the Ratio of Silicon and Aluminum, X Dai and J He and J Bai and Q Huang and XD Wen and L Xie and K Luo and J Zhang and W Li and SY Du, ENERGY & FUELS, 30, 2407-2413 (2016). (DOI: 10.1021/acs.energyfuels.5b02586) (abstract)
Chain Ends and the Ultimate Strength of Polyethylene Fibers, TC O'Connor and MO Robbins, ACS MACRO LETTERS, 5, 263-267 (2016). (DOI: 10.1021/acsmacrolett.5b00838) (abstract)
How Much Can We Coarse-Grain while Retaining the Chemical Specificity? A Study of Sulfonated Poly(ether ether ketone), M Tripathy and AP Deshpande and PBS Kumar, MACROMOLECULAR THEORY AND SIMULATIONS, 25, 155-169 (2016). (DOI: 10.1002/mats.201500077) (abstract)
Molecular Dynamics Simulation of the Adsorption of Polymer Chains on CNTs, BNNTs and GaNNTs, S Rouhi, FIBERS AND POLYMERS, 17, 333-342 (2016). (DOI: 10.1007/s12221-016-5676-8) (abstract)
Effects of Uniaxial and Biaxial Strain on Few-Layered Terrace Structures of MoS2 Grown by Vapor Transport, A McCreary and R Ghosh and M Amani and J Wang and KAN Duerloo and A Sharma and K Jarvis and EJ Reed and AM Dongare and SK Banerjee and M Terrones and RR Namburu and M Dubey, ACS NANO, 10, 3186-3197 (2016). (DOI: 10.1021/acsnano.5b04550) (abstract)
Formation of a vesicle-like globule under steric restrictions, AA Glagoleva and VV Vasilevskaya, POLYMER SCIENCE SERIES A, 58, 292-301 (2016). (DOI: 10.1134/S0965545X16020097) (abstract)
Microscopic collective dynamics of water, RM Khusnutdinoff, COLLOID JOURNAL, 78, 225-234 (2016). (DOI: 10.1134/S1061933X16010099) (abstract)
Effects of vibration frequency on vibration-assisted nano-scratch process of mono-crystalline copper via molecular dynamics simulation, B Zhu and HW Zhao and D Zhao and P Zhang and YH Yang and L Han and HL Kui, AIP ADVANCES, 6, 035015 (2016). (DOI: 10.1063/1.4944760) (abstract)
Polyelectrolyte Threading through a Nanopore, PY Hsiao, POLYMERS, 8, 73 (2016). (DOI: 10.3390/polym8030073) (abstract)
Size effect in the melting and freezing behaviors of Al/Ti core-shell nanoparticles using molecular dynamics simulations, JP Zhang and YY Zhang and EP Wang and CM Tang and XL Cheng and QH Zhang, CHINESE PHYSICS B, 25, 036102 (2016). (DOI: 10.1088/1674-1056/25/3/036102) (abstract)
Statistical analysis of formation and relaxation of atomic clusters based on data of molecular-dynamic modeling of gas-phase nucleation of metallic nanoparticles, AE Korenchenko and AG Vorontsov and BR Gel'chinskii, HIGH TEMPERATURE, 54, 229-234 (2016). (DOI: 10.1134/S0018151X16020103) (abstract)
Molecular dynamics study of thermal transport across grain boundaries in silicon carbide nanorod, H Wang and W Zhang and CB Wang and JW Ma and P Huai, MATERIALS RESEARCH EXPRESS, 3, 035018 (2016). (DOI: 10.1088/2053-1591/3/3/035018) (abstract)
Tersoff potential with improved accuracy for simulating graphene in molecular dynamics environment, G Rajasekaran and R Kumar and A Parashar, MATERIALS RESEARCH EXPRESS, 3, 035011 (2016). (DOI: 10.1088/2053-1591/3/3/035011) (abstract)
A polynomial chaos expansion based molecular dynamics study for probabilistic strength analysis of nano-twinned copper, A Mahata and T Mukhopadhyay and S Adhikari, MATERIALS RESEARCH EXPRESS, 3, 036501 (2016). (DOI: 10.1088/2053-1591/3/3/036501) (abstract)
Geometrical effect 'stiffens' graphene membrane at finite vacancy concentrations, ZG Song and ZP Xu, EXTREME MECHANICS LETTERS, 6, 82-87 (2016). (DOI: 10.1016/j.eml.2015.12.010) (abstract)
Orbital origin of the electrical conduction in ferromagnetic atomic- size contacts: Insights from shot noise measurements and theoretical simulations, R Vardimon and M Matt and P Nielaba and JC Cuevas and O Tal, PHYSICAL REVIEW B, 93, 085439 (2016). (DOI: 10.1103/PhysRevB.93.085439) (abstract)
The effects of grain size and grain boundary characteristics on the thermal conductivity of nanocrystalline diamond, D Spiteri and J Anaya and M Kuball, JOURNAL OF APPLIED PHYSICS, 119, 085102 (2016). (DOI: 10.1063/1.4942522) (abstract)
Density-functional theory molecular dynamics simulations of a-HfO2/Ge(100)(2 x 1) and a-ZrO2/Ge(100)(2 x 1) interface passivation, EA Chagarov and L Porter and AC Kummel, JOURNAL OF CHEMICAL PHYSICS, 144, 084704 (2016). (DOI: 10.1063/1.4941947) (abstract)
Features of primary damage by high energy displacement cascades in concentrated Ni-based alloys, LK Beland and CY Lu and YN Osetskiy and GD Samolyuk and A Caro and LM Wang and RE Stoller, JOURNAL OF APPLIED PHYSICS, 119, 085901 (2016). (DOI: 10.1063/1.4942533) (abstract)
Interaction of shear-coupled grain boundary motion with crack: Crack healing, grain boundary decohesion, and sub-grain formation, M Aramfard and C Deng, JOURNAL OF APPLIED PHYSICS, 119, 085308 (2016). (DOI: 10.1063/1.4942842) (abstract)
The nature of the silicaphilic fluorescence of PDMPO, M Parambath and QS Hanley and FJ Martin-Martinez and T Giesa and MJ Buehler and CC Perry, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 5938-5948 (2016). (DOI: 10.1039/c5cp05105c) (abstract)
Spectral energy analysis of locally resonant nanophononic metamaterials by molecular simulations, H Honarvar and MI Hussein, PHYSICAL REVIEW B, 93, 081412 (2016). (DOI: 10.1103/PhysRevB.93.081412) (abstract)
Optimised cut-off function for Tersoff-like potentials for a BN nanosheet: a molecular dynamics study, R Kumar and G Rajasekaran and A Parashar, NANOTECHNOLOGY, 27, 085706 (2016). (DOI: 10.1088/0957-4484/27/8/085706) (abstract)
Dynamic bonding of metallic nanocontacts: Insights from experiments and atomistic simulations, MA Fernandez and C Sabater and W Dednam and JJ Palacios and MR Calvo and C Untiedt and MJ Caturla, PHYSICAL REVIEW B, 93, 085437 (2016). (DOI: 10.1103/PhysRevB.93.085437) (abstract)
Enhanced Configurational Entropy in High-Density Nanoconfined Bilayer Ice, F Corsetti and J Zubeltzu and E Artacho, PHYSICAL REVIEW LETTERS, 116, 085901 (2016). (DOI: 10.1103/PhysRevLett.116.085901) (abstract)
Insights on the atomistic origin of X and W photoluminescence lines in c-Si from ab initio simulations, I Santos and M Aboy and P Lopez and LA Marques and L Pelaz, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 075109 (2016). (DOI: 10.1088/0022-3727/49/7/075109) (abstract)
Robustly Engineering Thermal Conductivity of Bilayer Graphene by Interlayer Bonding, XL Zhang and YF Gao and YL Chen and M Hu, SCIENTIFIC REPORTS, 6, 22011 (2016). (DOI: 10.1038/srep22011) (abstract)
Diffusion self-assembly of C-60 molecules on monolayer graphyne sheets, M Ozmaian and A Fathizadeh and M Jalalvand and MR Ejtehadi and SMV Allaei, SCIENTIFIC REPORTS, 6, 21910 (2016). (DOI: 10.1038/srep21910) (abstract)
A route to self-assemble suspended DNA nano-complexes, Y Lansac and J Degrouard and M Renouard and AC Toma and F Livolant and E Raspaud, SCIENTIFIC REPORTS, 6, 21995 (2016). (DOI: 10.1038/srep21995) (abstract)
Interface-Induced Affinity Sieving in Nanoporous Graphenes for Liquid- Phase Mixtures, YN Hou and ZJ Xu and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 4053-4060 (2016). (DOI: 10.1021/acs.jpcc.5b10287) (abstract)
Exploration of the Detailed Conditions for Reductive Stability of Mg(TFSI)(2) in Diglyme: Implications for Multivalent Electrolytes, A Baskin and D Prendergast, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 3583-3594 (2016). (DOI: 10.1021/acs.jpcc.5b08999) (abstract)
Topological constraints and modular structure in the folding and functional motions of GlpG, an intramembrane protease, NP Schafer and HH Truong and DE Otzen and K Lindorff-Larsen and PG Wolynes, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, 2098-2103 (2016). (DOI: 10.1073/pnas.1524027113) (abstract)
Ionomer Self-Assembly in Dilute Solution Studied by Coarse-Grained Molecular Dynamics, M Ghelichi and K Malek and MH Eikerling, MACROMOLECULES, 49, 1479-1489 (2016). (DOI: 10.1021/acs.macromol.5b02158) (abstract)
Divergence of Voronoi Cell Anisotropy Vector: A Threshold-Free Characterization of Local Structure in Amorphous Materials, JM Rieser and CP Goodrich and AJ Liu and DJ Durian, PHYSICAL REVIEW LETTERS, 116, 088001 (2016). (DOI: 10.1103/PhysRevLett.116.088001) (abstract)
A Systematic Coarse-Grained Model for Methylcellulose Polymers: Spontaneous Ring Formation at Elevated Temperature, WJ Huang and R Ramesh and PK Jha and RG Larson, MACROMOLECULES, 49, 1490-1503 (2016). (DOI: 10.1021/acs.macromol.5b02373) (abstract)
Binding of NF kappa B Appears to Twist the Ankyrin Repeat Domain of I kappa B alpha, MB Trelle and KM Ramsey and TC Lee and WH Zheng and J Lamboy and PG Wolynes and A Deniz and EA Komives, BIOPHYSICAL JOURNAL, 110, 887-895 (2016). (DOI: 10.1016/j.bpj.2016.01.001) (abstract)
Electronic transport properties of ultra-thin Ni and Ni-C nanowires, LN Zhang and WK Wu and Y Zhou and HR Ren and JC Dong and H Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 5336-5343 (2016). (DOI: 10.1039/c5cp07641b) (abstract)
Dynamic free energy surfaces for sodium diffusion in type II silicon clathrates, JG Slingsby and NA Rorrer and L Krishna and ES Toberer and CA Koh and CM Maupin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 5121-5128 (2016). (DOI: 10.1039/c5cp06066d) (abstract)
Entropic effects of thermal rippling on van der Waals interactions between monolayer graphene and a rigid substrate, P Wang and W Gao and R Huang, JOURNAL OF APPLIED PHYSICS, 119, 074305 (2016). (DOI: 10.1063/1.4941987) (abstract)
The influence of structural characteristics on the electronic and thermal properties of GaN/AlN core/shell nanowires, T Pavloudis and K Termentzidis and P Komninou and CD Latham and PR Briddon and J Kioseoglou, JOURNAL OF APPLIED PHYSICS, 119, 074304 (2016). (DOI: 10.1063/1.4941827) (abstract)
Solitary Wave in One-dimensional Buckyball System at Nanoscale, J Xu and BW Zheng and YL Liu, SCIENTIFIC REPORTS, 6, 21052 (2016). (DOI: 10.1038/srep21052) (abstract)
Onset of Cooperative Dynamics in an Equilibrium Glass-Forming Metallic Liquid, A Jaiswal and S O'Keeffe and R Mills and A Podlesynak and G Ehlers and W Dmowski and K Lokshin and J Stevick and T Egami and Y Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 1142-1148 (2016). (DOI: 10.1021/acs.jpcb.5b11452) (abstract)
Proton Solvation and Transport in Realistic Proton Exchange Membrane Morphologies, J Savage and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 3176-3186 (2016). (DOI: 10.1021/acs.jpcc.5b11168) (abstract)
Macrodeformation Twins in Single-Crystal Aluminum, F Zhao and L Wang and D Fan and BX Bie and XM Zhou and T Suo and YL Li and MW Chen and CL Liu and ML Qi and MH Zhu and SN Luo, PHYSICAL REVIEW LETTERS, 116, 075501 (2016). (DOI: 10.1103/PhysRevLett.116.075501) (abstract)
Density effects in entangled solutions of linear and ring polymers, N Nahali and A Rosa, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 065101 (2016). (DOI: 10.1088/0953-8984/28/6/065101) (abstract)
Understanding adsorption behavior of silica nanoparticles over a cellulose surface in an aqueous medium, P Katiyar and TK Patra and JK Singh and D Sarkar and A Pramanik, CHEMICAL ENGINEERING SCIENCE, 141, 293-303 (2016). (DOI: 10.1016/j.ces.2015.11.026) (abstract)
Helium segregation on surfaces of plasma-exposed tungsten, D Maroudas and S Blondel and L Hu and KD Hammond and BD Wirth, JOURNAL OF PHYSICS- CONDENSED MATTER, 28, 064004 (2016). (DOI: 10.1088/0953-8984/28/6/064004) (abstract)
Oxygen Reduction on Ag(100) in Alkaline Solutions-A Theoretical Study, A Goduljan and LMD Pinto and F Juarez and E Santos and W Schmickler, CHEMPHYSCHEM, 17, 500-505 (2016). (DOI: 10.1002/cphc.201501036) (abstract)
Warm dense gold: effective ion-ion interaction and ionisation, VV Stegailov and PA Zhilyaev, MOLECULAR PHYSICS, 114, 509-518 (2016). (DOI: 10.1080/00268976.2015.1105390) (abstract)
The Frenkel line and isotope effect, YD Fomin and VN Ryzhov and EN Tsiok and VV Brazhkin and K Trachenko, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 444, 890-896 (2016). (DOI: 10.1016/j.physa.2015.10.099) (abstract)
Molecular dynamics-based cohesive zone representation of microstructure and stress evolutions of nickel intergranular fracture process: Effects of temperature, WP Wu and NL Li and YL Li, COMPUTATIONAL MATERIALS SCIENCE, 113, 203-210 (2016). (DOI: 10.1016/j.commatsci.2015.12.001) (abstract)
Scratching of hcp metals: A molecular-dynamics study, IA Alhafez and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 113, 187-197 (2016). (DOI: 10.1016/j.commatsci.2015.11.038) (abstract)
An atomistic characterization of the interplay between composition, structure and mechanical properties of amorphous geopolymer binders, MR Sadat and S Bringuier and K Muralidharan and K Runge and A Asaduzzaman and LY Zhang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 434, 53-61 (2016). (DOI: 10.1016/j.jnoncrysol.2015.11.022) (abstract)
Dynamical properties of AIN nanostructures and heterogeneous interfaces predicted using COMB potentials, K Choudhary and T Liang and K Mathew and B Revard and A Chernatynskiy and SR Phillpot and RG Hennig and SB Sinnott, COMPUTATIONAL MATERIALS SCIENCE, 113, 80-87 (2016). (DOI: 10.1016/j.commatsci.2015.11.025) (abstract)
Molecular dynamics simulations of irradiation defects in graphite: Single crystal mechanical and thermal properties, T Trevethan and MI Heggie, COMPUTATIONAL MATERIALS SCIENCE, 113, 60-65 (2016). (DOI: 10.1016/j.commatsci.2015.11.012) (abstract)
An atomistic simulation investigation on chip related phenomena in nanometric cutting of single crystal silicon at elevated temperatures, SZ Chavoshi and XC Luo, COMPUTATIONAL MATERIALS SCIENCE, 113, 1-10 (2016). (DOI: 10.1016/j.commatsci.2015.11.027) (abstract)
Wettability transparency and the quasiuniversal relationship between hydrodynamic slip and contact angle, B Ramos-Alvarado and S Kumar and GP Peterson, APPLIED PHYSICS LETTERS, 108, 074105 (2016). (DOI: 10.1063/1.4942400) (abstract)
Parabolic temporal profiles of non-spanning avalanches and their importance for ferroic switching, X He and X Ding and J Sun and EKH Salje, APPLIED PHYSICS LETTERS, 108, 072904 (2016). (DOI: 10.1063/1.4942387) (abstract)
Influence of microstructure on the cutting behaviour of silicon, S Goel and A Kovalchenko and A Stukowski and G Cross, ACTA MATERIALIA, 105, 464-478 (2016). (DOI: 10.1016/j.actamat.2015.11.046) (abstract)
Material behavior under extreme domain constraint in laser-assisted surface nanostructuring, C Li and LJ Zhang and Y Li and XW Wang, PHYSICS LETTERS A, 380, 753-763 (2016). (DOI: 10.1016/j.physleta.2015.12.001) (abstract)
Atomistic simulation of solid solution hardening in Mg/Al alloys: Examination of composition scaling and thermo-mechanical relationships, P Yi and RC Cammarata and ML Falk, ACTA MATERIALIA, 105, 378-389 (2016). (DOI: 10.1016/j.actamat.2015.12.038) (abstract)
Interstitial emission at grain boundary in nanolayered alpha-Fe, XZ Tang and YF Guo and Y Fan and S Yip and B Yildiz, ACTA MATERIALIA, 105, 147-154 (2016). (DOI: 10.1016/j.actamat.2015.12.009) (abstract)
Interaction between oxygen interstitials and deformation twins in alpha-titanium, WJ Joost and S Ankem and MM Kuklja, ACTA MATERIALIA, 105, 44-51 (2016). (DOI: 10.1016/j.actamat.2015.12.019) (abstract)
Tailoring patterns of graphene wrinkles by circular torsion, M Becton and XQ Wang, APPLIED SURFACE SCIENCE, 363, 13-20 (2016). (DOI: 10.1016/j.apsusc.2015.11.091) (abstract)
Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterers, SAB Daniele and SE Boulfelfel and P Schapotschnikow and D Donadio and S Leoni, NANOSCALE, 8, 3729-3738 (2016). (DOI: 10.1039/c5nr05279c) (abstract)
Decoupled electron and phonon transports in hexagonal boron nitride- silicene bilayer heterostructure, YQ Cai and QX Pei and G Zhang and YW Zhang, JOURNAL OF APPLIED PHYSICS, 119, 065102 (2016). (DOI: 10.1063/1.4941534) (abstract)
Sub-diffusion and population dynamics of water confined in soft environments, S Hanot and S Lyonnard and S Mossa, NANOSCALE, 8, 3314-3325 (2016). (DOI: 10.1039/c5nr05853h) (abstract)
Characteristics of energy exchange between inter-and intramolecular degrees of freedom in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with implications for coarse-grained simulations of shock waves in polyatomic molecular crystals, MP Kroonblawd and TD Sewell and JB Maillet, JOURNAL OF CHEMICAL PHYSICS, 144, 064501 (2016). (DOI: 10.1063/1.4941332) (abstract)
Boson peak and Ioffe-Regel criterion in amorphous siliconlike materials: The effect of bond directionality, YM Beltukov and C Fusco and DA Parshin and A Tanguy, PHYSICAL REVIEW E, 93, 023006 (2016). (DOI: 10.1103/PhysRevE.93.023006) (abstract)
Dislocation-enhanced experimental-scale vacancy loop formation in hcp Zirconium in one single collision cascade, W Zhou and JT Tian and J Zheng and JM Xue and SM Peng, SCIENTIFIC REPORTS, 6, 21034 (2016). (DOI: 10.1038/srep21034) (abstract)
Limits of Coherency and Strain Transfer in Flexible 2D van der Waals Heterostructures: Formation of Strain Solitons and Interlayer Debonding, H Kumar and L Dong and VB Shenoy, SCIENTIFIC REPORTS, 6, 21516 (2016). (DOI: 10.1038/srep21516) (abstract)
Reactive Force Field Modeling of Zinc Oxide Nanoparticle Formation, CJ Tainter and GC Schatz, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 2950-2961 (2016). (DOI: 10.1021/acs.jpcc.5b09511) (abstract)
Molecular Understanding of CO2 and H2O in a Montmorillonite Clay Interlayer under CO2 Geological Sequestration Conditions, Q Rao and YS Leng, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 2642-2654 (2016). (DOI: 10.1021/acs.jpcc.5b09683) (abstract)
Cholesterol Extraction from Cell Membrane by Graphene Nanosheets: A Computational Study, LY Zhang and BQ Xu and XQ Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 957-964 (2016). (DOI: 10.1021/acs.jpcb.5b10330) (abstract)
Driving Rate Dependence of Avalanche Statistics and Shapes at the Yielding Transition, C Liu and EE Ferrero and F Puosi and JL Barrat and K Martens, PHYSICAL REVIEW LETTERS, 116, 065501 (2016). (DOI: 10.1103/PhysRevLett.116.065501) (abstract)
Structural, Vibrational, and Thermal Properties of Nanocrystalline Graphene in Atomistic Simulations, KR Hahn and C Melis and L Colombo, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 3026-3035 (2016). (DOI: 10.1021/acs.jpcc.5b11556) (abstract)
Amorphous ZnO-Based Compounds as Thermoelectrics, A Roy and YT Cheng and ML Falk, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 2529-2535 (2016). (DOI: 10.1021/acs.jpcc.5b11618) (abstract)
Multifunctional Fe3O4@SiO2-Au Satellite Structured SERS Probe for Charge Selective Detection of Food Dyes, ZL Sun and JL Du and L Yan and S Chen and ZL Yang and CY Jing, ACS APPLIED MATERIALS & INTERFACES, 8, 3056-3062 (2016). (DOI: 10.1021/acsami.5b10230) (abstract)
Terraced spreading of nanometer-thin lubricant using molecular dynamics, BA Noble and A Ovcharenko and B Raeymaekers, POLYMER, 84, 286-292 (2016). (DOI: 10.1016/j.polymer.2016.01.016) (abstract)
On the reliability of powder diffraction Line Profile Analysis of plastically deformed nanocrystalline systems, L Rebuffi and A Troian and R Ciancio and E Carlino and A Amimi and A Leonardi and P Scardi, SCIENTIFIC REPORTS, 6, 20712 (2016). (DOI: 10.1038/srep20712) (abstract)
Plasticity-mediated collapse and recrystallization in hollow copper nanowires: a molecular dynamics simulation, A Dutta and AK Raychaudhuri and T Saha-Dasgupta, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 7, 228-235 (2016). (DOI: 10.3762/bjnano.7.21) (abstract)
Nanoductility in silicate glasses is driven by topological heterogeneity, B Wang and YT Yu and MY Wang and JC Mauro and M Bauchy, PHYSICAL REVIEW B, 93, 064202 (2016). (DOI: 10.1103/PhysRevB.93.064202) (abstract)
Influences of ambient temperature, surface fluctuation and charge density on wettability properties of graphene film, WD Wang and HY Zhang and S Li and YJ Zhan, NANOTECHNOLOGY, 27, 075707 (2016). (DOI: 10.1088/0957-4484/27/7/075707) (abstract)
Conformation Transitions of Thermoresponsive Dendronized Polymers across the Lower Critical Solution Temperature, C Zhang and H Peng and W Li and LX Liu and S Puttick and J Reid and S Bernardi and DJ Searles and AF Zhang and AK Whittaker, MACROMOLECULES, 49, 900-908 (2016). (DOI: 10.1021/acs.macromol.5b02414) (abstract)
Geometry-Dependent Insertion Forces on Particles in Swollen Polymer Brushes, S de Beer and LIS Mensink and BD Kieviet, MACROMOLECULES, 49, 1070-1078 (2016). (DOI: 10.1021/acs.macromol.5b01960) (abstract)
Lattice thermal conductivity of organic-inorganic hybrid perovskite CH3NH3PbI3, X Qian and XK Gu and RG Yang, APPLIED PHYSICS LETTERS, 108, 063902 (2016). (DOI: 10.1063/1.4941921) (abstract)
Structure and energetics of interlayer dislocations in bilayer graphene, SY Dai and Y Xiang and DJ Srolovitz, PHYSICAL REVIEW B, 93, 085410 (2016). (DOI: 10.1103/PhysRevB.93.085410) (abstract)
The elastic-plastic transition in nanoparticle collisions, EN Millan and DR Tramontina and HM Urbassek and EM Bringa, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 3423-3429 (2016). (DOI: 10.1039/c5cp05150a) (abstract)
Computational investigation of structure, dynamics and nucleation kinetics of a family of modified Stillinger-Weber model fluids in bulk and free-standing thin films, MM Gianetti and A Haji-Akbari and MP Longinotti and PG Debenedetti, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 4102-4111 (2016). (DOI: 10.1039/c5cp06535f) (abstract)
Viscoelasticity of glycerol at ultra-high frequencies investigated via molecular dynamics simulations, NM Lacevic and JE Sader, JOURNAL OF CHEMICAL PHYSICS, 144, 054502 (2016). (DOI: 10.1063/1.4940146) (abstract)
New aspects on the metal reinforcement by carbon nanofillers: A molecular dynamics study, S Bashirvand and A Montazeri, MATERIALS & DESIGN, 91, 306-313 (2016). (DOI: 10.1016/j.matdes.2015.11.111) (abstract)
Out-of-plane structural flexibility of phosphorene, GX Wang and GC Loh and R Pandey and SP Karna, NANOTECHNOLOGY, 27, 055701 (2016). (DOI: 10.1088/0957-4484/27/5/055701) (abstract)
Thermal transport properties of MoS2 and MoSe2 monolayers, A Kandemir and H Yapicioglu and A Kinaci and T Cagin and C Sevik, NANOTECHNOLOGY, 27, 055703 (2016). (DOI: 10.1088/0957-4484/27/5/055703) (abstract)
A molecular dynamic simulation study of mechanical properties of graphene-polythiophene composite with Reax force field, P Nayebi and E Zaminpayma, PHYSICS LETTERS A, 380, 628-633 (2016). (DOI: 10.1016/j.physleta.2015.11.026) (abstract)
Molecular dynamics simulations on deformation and fracture of bi-layer graphene with different stacking pattern under tension, MD Jiao and L Wang and CY Wang and Q Zhang and SY Ye and FY Wang, PHYSICS LETTERS A, 380, 609-613 (2016). (DOI: 10.1016/j.physleta.2015.11.018) (abstract)
Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies, KM Salerno and A Agrawal and D Perahia and GS Grest, PHYSICAL REVIEW LETTERS, 116, 058302 (2016). (DOI: 10.1103/PhysRevLett.116.058302) (abstract)
Effects of Sublattice Symmetry and Frustration on Ionic Transport in Garnet Solid Electrolytes, B Kozinsky and SA Akhade and P Hirel and A Hashibon and C Elsasser and P Mehta and A Logeat and U Eisele, PHYSICAL REVIEW LETTERS, 116, 055901 (2016). (DOI: 10.1103/PhysRevLett.116.055901) (abstract)
Tensile Characterization of Single-Walled Carbon Nanotubes with Helical Structural Defects, YI Jhon and C Kim and M Seo and WJ Cho and S Lee and YM Jhon, SCIENTIFIC REPORTS, 6, 20324 (2016). (DOI: 10.1038/srep20324) (abstract)
Interaction of small mobile stacking fault tetrahedra with free surfaces, dislocations, and interfaces in Cu and Cu-Nb, E Martinez and BP Uberuaga and IJ Beyerlein, PHYSICAL REVIEW B, 93, 054105 (2016). (DOI: 10.1103/PhysRevB.93.054105) (abstract)
Role of Chain Morphology and Stiffness in Thermal Conductivity of Amorphous Polymers, T Zhang and TF Luo, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 803-812 (2016). (DOI: 10.1021/acs.jpcb.5b09955) (abstract)
Intermolecular Energy Transfer Dynamics at a Hot-Spot Interface in RDX Crystals, K Joshi and M Losada and S Chaudhuri, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 477-489 (2016). (DOI: 10.1021/acs.jpca.5b06359) (abstract)
Glass transition of two-dimensional 80-20 Kob-Andersen model at constant pressure, D Li and H Xu and JP Wittmer, JOURNAL OF PHYSICS- CONDENSED MATTER, 28, 045101 (2016). (DOI: 10.1088/0953-8984/28/4/045101) (abstract)
Interface Driven Pseudo-Elasticity in a-Fe Nanowires, Y Yang and SZ Li and XD Ding and J Sun and EKH Salje, ADVANCED FUNCTIONAL MATERIALS, 26, 760-767 (2016). (DOI: 10.1002/adfm.201504085) (abstract)
Direct atomic-scale evidence for shear-dilatation correlation in metallic glasses, YJ Wang and MQ Jiang and ZL Tian and LH Dai, SCRIPTA MATERIALIA, 112, 37-41 (2016). (DOI: 10.1016/j.scriptamat.2015.09.005) (abstract)
Molecular dynamics studies on the correlation of undercoolability and thermophysical properties of liquid Ni-Al alloys, Y Xia and CH Li and YW Luan and XJ Han and JG Li, COMPUTATIONAL MATERIALS SCIENCE, 112, 383-394 (2016). (DOI: 10.1016/j.commatsci.2015.10.046) (abstract)
Characterizing nanotube-polymer interaction using molecular dynamics simulation, R Rafiee and M Mahdavi, COMPUTATIONAL MATERIALS SCIENCE, 112, 356-363 (2016). (DOI: 10.1016/j.commatsci.2015.10.041) (abstract)
Initiation, evolution, and saturation of coupled grain boundary motion in nanocrystalline materials, P Wang and XH Yang and D Peng, COMPUTATIONAL MATERIALS SCIENCE, 112, 289-296 (2016). (DOI: 10.1016/j.commatsci.2015.10.049) (abstract)
Impact of segregated interstitials on structures and energies of tilt grain boundaries in Mo, II Novoselov and AV Yanilkin, COMPUTATIONAL MATERIALS SCIENCE, 112, 276-281 (2016). (DOI: 10.1016/j.commatsci.2015.11.004) (abstract)
Atomistic modeling of the effect of calcium on the yield surface of nanopolycrystalline magnesium-based alloys, R Reddy and S Groh, COMPUTATIONAL MATERIALS SCIENCE, 112, 219-229 (2016). (DOI: 10.1016/j.commatsci.2015.10.034) (abstract)
The compensational boundary method to calculate the projected contact area of nanoindentation in atomistic simulations, ZH Xu and YH Zhao and L Yuan and Y Qin and MJ Chen and DB Shan, COMPUTATIONAL MATERIALS SCIENCE, 112, 185-192 (2016). (DOI: 10.1016/j.commatsci.2015.10.026) (abstract)
A simple faceting model for the interfacial and cleavage energies of Sigma 3 grain boundaries in the complete boundary plane orientation space, AD Banadaki and S Patala, COMPUTATIONAL MATERIALS SCIENCE, 112, 147-160 (2016). (DOI: 10.1016/j.commatsci.2015.09.062) (abstract)
Minimum thermal conductivity in periodically twinned SrTiO3, WX Li and X Chen and ZX Zheng and YP Chen, COMPUTATIONAL MATERIALS SCIENCE, 112, 107-112 (2016). (DOI: 10.1016/j.commatsci.2015.10.020) (abstract)
Diffusion properties of Fe-C systems studied by using kinetic activation-relaxation technique, OA Restrepo and N Mousseau and F El- Mellouhi and O Bouhali and M Trochet and CS Becquart, COMPUTATIONAL MATERIALS SCIENCE, 112, 96-106 (2016). (DOI: 10.1016/j.commatsci.2015.10.017) (abstract)
The non-equilibrium crystallization of Cu3Au with cooling rate near criticality, G Chen and CJ Wang and P Zhang, COMPUTATIONAL MATERIALS SCIENCE, 112, 80-86 (2016). (DOI: 10.1016/j.commatsci.2015.10.016) (abstract)
Molecular mechanisms in deformation of cross-linked hydrogel nanocomposite, S Mathesan and A Rath and P Ghosh, MATERIALS SCIENCE & ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS, 59, 157-167 (2016). (DOI: 10.1016/j.msec.2015.09.087) (abstract)
Molecular dynamics simulation of the early stages of self-interstitial clustering in silicon, LA Marques and M Aboy and M Ruiz and I Santos and P Lopez and L Pelaz, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 42, 235-238 (2016). (DOI: 10.1016/j.mssp.2015.07.020) (abstract)
Bridging atomistic simulations and experiments via virtual diffraction: understanding homophase grain boundary and heterophase interface structures, SP Coleman and MA Tschopp and CR Weinberger and DE Spearot, JOURNAL OF MATERIALS SCIENCE, 51, 1251-1260 (2016). (DOI: 10.1007/s10853-015-9087-9) (abstract)
Review of the synergies between computational modeling and experimental characterization of materials across length scales, R Dingreville and RA Karnesky and G Puel and JH Schmitt, JOURNAL OF MATERIALS SCIENCE, 51, 1178-1203 (2016). (DOI: 10.1007/s10853-015-9551-6) (abstract)
Nanomechanical and nanotribological behavior of ultra-thin silicon- doped diamond-like carbon films, LQ Li and WP Song and J Liu and QK Liu and SF Wang and GY Zhang, TRIBOLOGY INTERNATIONAL, 94, 616-623 (2016). (DOI: 10.1016/j.triboint.2015.10.026) (abstract)
Shock induced phase transition of water: Molecular dynamics investigation, A Neogi and N Mitra, PHYSICS OF FLUIDS, 28, 027104 (2016). (DOI: 10.1063/1.4941049) (abstract)
Influence of titanium and oxygen vacancies on the transport and conducting properties of barium titanate, YA Zulueta and JA Dawson and Y Leyet and F Guerrero and J Anglada-Rivera and MT Nguyen, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 253, 345-350 (2016). (DOI: 10.1002/pssb.201552366) (abstract)
Nanotwin-governed toughening mechanism in hierarchically structured biological materials, YA Shin and S Yin and XY Li and SB Lee and SM Moon and JW Jeong and M Kwon and SJ Yoo and YM Kim and T Zhang and HJ Gao and SH Oh, NATURE COMMUNICATIONS, 7, 10772 (2016). (DOI: 10.1038/ncomms10772) (abstract)
Manipulating the interfacial structure of nanomaterials to achieve a unique combination of strength and ductility, A Khalajhedayati and ZL Pan and TJ Rupert, NATURE COMMUNICATIONS, 7, 10802 (2016). (DOI: 10.1038/ncomms10802) (abstract)
Metallic Nanoislands on Graphene as Highly Sensitive Transducers of Mechanical, Biological, and Optical Signals, AV Zaretski and SE Root and A Savchenko and E Molokanova and AD Printz and L Jibril and G Arya and M Mercola and DJ Lipomi, NANO LETTERS, 16, 1375-1380 (2016). (DOI: 10.1021/acs.nanolett.5b04821) (abstract)
Multilayer Nanoporous Graphene Membranes for Water Desalination, D Cohen-Tanugi and LC Lin and JC Grossman, NANO LETTERS, 16, 1027-1033 (2016). (DOI: 10.1021/acs.nanolett.5b04089) (abstract)
Trap effect of vacancy on hydrogen diffusivity in bcc-Fe, DQ Zhu and T Oda, JOURNAL OF NUCLEAR MATERIALS, 469, 237-243 (2016). (DOI: 10.1016/j.jnucmat.2015.12.001) (abstract)
Experimental and computational studies on the role of surface functional groups in the mechanical behavior of interfaces between single-walled carbon nanotubes and metals, S Hartmann and H Sturm and T Blaudeck and O Holck and S Hermann and SE Schulz and T Gessner and B Wunderle, JOURNAL OF MATERIALS SCIENCE, 51, 1217-1233 (2016). (DOI: 10.1007/s10853-015-9142-6) (abstract)
Computationally Efficient Multiscale Reactive Molecular Dynamics to Describe Amino Acid Deprotonation in Proteins, S Lee and RB Liang and GA Voth and JMJ Swanson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 879-891 (2016). (DOI: 10.1021/acs.jctc.5b01109) (abstract)
Large Deformation Mechanisms, Plasticity, and Failure of an Individual Collagen Fibril With Different Mineral Content, B Depalle and Z Qin and SJ Shefelbine and MJ Buehler, JOURNAL OF BONE AND MINERAL RESEARCH, 31, 380-390 (2016). (DOI: 10.1002/jbmr.2705) (abstract)
CALYPSO structure prediction method and its wide application, H Wang and YC Wang and J Lv and Q Li and LJ Zhang and YM Ma, COMPUTATIONAL MATERIALS SCIENCE, 112, 406-415 (2016). (DOI: 10.1016/j.commatsci.2015.09.037) (abstract)
Nonequilibrium free-energy calculation of solids using LAMMPS, R Freitas and M Asta and M de Koning, COMPUTATIONAL MATERIALS SCIENCE, 112, 333-341 (2016). (DOI: 10.1016/j.commatsci.2015.10.050) (abstract)
Molecular dynamics simulation of nanoindentation of nanocrystalline Al/Ni multilayers, M Chamani and GH Farrahi and MR Movahhedy, COMPUTATIONAL MATERIALS SCIENCE, 112, 175-184 (2016). (DOI: 10.1016/j.commatsci.2015.10.022) (abstract)
Atomistic Simulations of the Effect of Helium on the Dissociation of Screw Dislocations in Nickel, J Xu and CB Wang and W Zhang and CL Ren and HF Gong and P Huai, CHINESE PHYSICS LETTERS, 33, 026102 (2016). (DOI: 10.1088/0256-307X/33/2/026102) (abstract)
Three-Dimensional Graphene-Based Microbarriers for Controlling Release and Reactivity in Colloidal Liquid Phases, MA Creighton and WP Zhu and F van Krieken and RA Petteruti and HJ Gao and RH Hurt, ACS NANO, 10, 2268-2276 (2016). (DOI: 10.1021/acsnano.5b06963) (abstract)
Fast Assembly of Gold Nanoparticles in Large-Area 2D Nanogrids Using a One-Step, Near-Infrared Radiation-Assisted Evaporation Process, A Utgenannt and R Maspero and A Fortini and R Tumer and M Florescu and C Jeynes and AG Kanaras and OL Muskens and RP Sear and JL Keddie, ACS NANO, 10, 2232-2242 (2016). (DOI: 10.1021/acsnano.5b06886) (abstract)
Interfacial Shear Strength of Multilayer Graphene Oxide Films, M Daly and CH Cao and H Sun and Y Sun and T Filleter and CV Singh, ACS NANO, 10, 1939-1947 (2016). (DOI: 10.1021/acsnano.5b05771) (abstract)
Confinement Correction to Mercury Intrusion Capillary Pressure of Shale Nanopores, S Wang and F Javadpour and QH Feng, SCIENTIFIC REPORTS, 6, 20160 (2016). (DOI: 10.1038/srep20160) (abstract)
Direct Observation of Defect Range and Evolution in Ion-Irradiated Single Crystalline Ni and Ni Binary Alloys, CY Lu and K Jin and LK Beland and FF Zhang and TN Yang and L Qiao and YW Zhang and HB Bei and HM Christen and RE Stoller and LM Wang, SCIENTIFIC REPORTS, 6, 19994 (2016). (DOI: 10.1038/srep19994) (abstract)
Molecular dynamics simulations of the interfacial characteristics of polypropylene/single-walled carbon nanotubes, S Rouhi and Y Alizadeh and R Ansari, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART L-JOURNAL OF MATERIALS-DESIGN AND APPLICATIONS, 230, 190-205 (2016). (DOI: 10.1177/1464420714557167) (abstract)
An interatomic pair potential with tunable intrinsic ductility, VP Rajan and DH Warner and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 025005 (2016). (DOI: 10.1088/0965-0393/24/2/025005) (abstract)
The shells of atomic structure in metallic glasses, SP Pan and SD Feng and JW Qiao and BS Dong and JY Qin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 025004 (2016). (DOI: 10.1088/0965-0393/24/2/025004) (abstract)
Simulation of mechanical performance limits and failure of carbon nanotube composites, BD Jensen and KE Wise and GM Odegard, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 025012 (2016). (DOI: 10.1088/0965-0393/24/2/025012) (abstract)
Coarse-Grained Molecular Dynamics Approach to Simulating Clay Behavior, KJ Sjoblom, JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING, 142, 06015013 (2016). (DOI: 10.1061/(ASCE)GT.1943-5606.0001394) (abstract)
Size effects and the role of density on the viscosity of water confined in carbon nanotubes, MH Kohler and LB da Silva, CHEMICAL PHYSICS LETTERS, 645, 38-41 (2016). (DOI: 10.1016/j.cplett.2015.12.020) (abstract)
Experimental and molecular dynamics study on anion diffusion in organically modified bentonite, B Schampera and R Solc and D Tunega and S Dultz, APPLIED CLAY SCIENCE, 120, 91-100 (2016). (DOI: 10.1016/j.clay.2015.11.026) (abstract)
Crystallinity dynamics of gold nanoparticles during sintering or coalescence, E Goudeli and SE Pratsinis, AICHE JOURNAL, 62, 589-598 (2016). (DOI: 10.1002/aic.15125) (abstract)
Hydrodynamic slip length as a surface property, B Ramos-Alvarado and S Kumar and GP Peterson, PHYSICAL REVIEW E, 93, 023101 (2016). (DOI: 10.1103/PhysRevE.93.023101) (abstract)
Deformation of silica glass studied by molecular dynamics: Structural origin of the anisotropy and non-Newtonian behavior, X Bidault and S Chaussedent and W Blanc and DR Neuville, JOURNAL OF NON-CRYSTALLINE SOLIDS, 433, 38-44 (2016). (DOI: 10.1016/j.jnoncrysol.2015.11.029) (abstract)
Irradiation-initiated plastic deformation in prestrained single-crystal copper, B Li and L Wang and WR Jian and JC E and HH Ma and SN Luo, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 368, 60-65 (2016). (DOI: 10.1016/j.nimb.2015.12.011) (abstract)
Study of the Molecular Interactions between Functionalized Carbon Nanotubes and Chitosan, D Aztatzi-Pluma and EO Castrejon-Gonzalez and A Almendarez-Camarillo and JFJ Alvarado and Y Duran-Morales, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 2371-2378 (2016). (DOI: 10.1021/acs.jpcc.5b08136) (abstract)
Investigation of defect clusters in ion-irradiated Ni and NiCo using diffuse X-ray scattering and electron microscopy, RJ Olsen and K Jin and CY Lu and LK Beland and LM Wang and HB Bei and ED Specht and BC Larson, JOURNAL OF NUCLEAR MATERIALS, 469, 153-161 (2016). (DOI: 10.1016/j.jnucmat.2015.11.030) (abstract)
Continuous description of the atomic structure of grain boundaries using dislocation and generalized-disclination density fields, XY Sun and V Taupin and C Fressengeas and P Cordier, INTERNATIONAL JOURNAL OF PLASTICITY, 77, 75-89 (2016). (DOI: 10.1016/j.ijplas.2015.10.003) (abstract)
Dispersing Zwitterions into Comb Polymers for Nonviral Transfection: Experiments and Molecular Simulation, AF Ghobadi and R Letteri and SS Parelkar and Y Zhao and D Chan-Seng and T Emrick and A Jayaraman, BIOMACROMOLECULES, 17, 546-557 (2016). (DOI: 10.1021/acs.biomac.5b01462) (abstract)
Strain Rate Dependent Shear Plasticity in Graphite Oxide, S Vinod and CS Tiwary and LD Machado and S Ozden and J Cho and P Shaw and R Vajtai and DS Galvao and PM Ajayan, NANO LETTERS, 16, 1127-1131 (2016). (DOI: 10.1021/acs.nanolett.5b04346) (abstract)
Coarse-grained elastodynamics of fast moving dislocations, LM Xiong and J Rigelesaiyin and X Chen and SZ Xu and DL McDowell and YP Chen, ACTA MATERIALIA, 104, 143-155 (2016). (DOI: 10.1016/j.actamat.2015.11.037) (abstract)
A dilation-driven vortex flow in sheared granular materials explains a rheometric anomaly, KP Krishnaraj and PR Nott, NATURE COMMUNICATIONS, 7, 10630 (2016). (DOI: 10.1038/ncomms10630) (abstract)
Combining molecular dynamics and lattice Boltzmann simulations: a hierarchical computational protocol for microfluidics, AO Pereira and LS Lara and CR Miranda, MICROFLUIDICS AND NANOFLUIDICS, 20, 36 (2016). (DOI: 10.1007/s10404-016-1704-7) (abstract)
Development of a multiscale thermal conductivity model for fission gas in UO2, MR Tonks and XY Liu and D Andersson and D Perez and A Chernatynskiy and G Pastore and CR Stanek and R Williamson, JOURNAL OF NUCLEAR MATERIALS, 469, 89-98 (2016). (DOI: 10.1016/j.jnucmat.2015.11.042) (abstract)
Ligand-Mediated Interactions between Nanoscale Surfaces Depend Sensitively and Nonlinearly on Temperature, Facet Dimensions, and Ligand Coverage, A Widmer-Cooper and PL Geissler, ACS NANO, 10, 1877-1887 (2016). (DOI: 10.1021/acsnano.5b05569) (abstract)
Recoverable Slippage Mechanism in Multilayer Graphene Leads to Repeatable Energy Dissipation, XD Wei and ZX Meng and L Ruiz and WJ Xia and C Lee and JW Kysar and JC Hone and S Keten and HD Espinosa, ACS NANO, 10, 1820-1828 (2016). (DOI: 10.1021/acsnano.5b04939) (abstract)
Temperature profile for nanoscale Poiseuille flow: a multiscale study, F Faraji and A Rajabpour and F Kowsary, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 30, 803-807 (2016). (DOI: 10.1007/s12206-015-0929-9) (abstract)
Assessing the quasi-static conditions for shearing in granular media within the critical state soil mechanics framework, JCL Perez and CY Kwok and C O'Sullivan and X Huang and KJ Hanley, SOILS AND FOUNDATIONS, 56, 152-159 (2016). (DOI: 10.1016/j.sandf.2016.01.013) (abstract)
Elastic Dipoles in the Model of Single-Crystal and Amorphous Copper, RA Konchakov and NP Kobelev and VA Khonik and AS Makarov, PHYSICS OF THE SOLID STATE, 58, 215-222 (2016). (DOI: 10.1134/S1063783416020141) (abstract)
Modeling the crystallization of a Ti-Al nanoparticle by the molecular dynamics method, SP Kiselev, DOKLADY PHYSICS, 61, 47-49 (2016). (DOI: 10.1134/S1028335816020026) (abstract)
8th Industrial Fluid Properties Simulation Challenge: n-Perfluorohexane adsorption prediction on activated carbon BAM-P109 by molecular simulation, A Gonciaruk and L Runcieman and C Avendano and FR Siperstein, ADSORPTION SCIENCE & TECHNOLOGY, 34, 93-109 (2016). (DOI: 10.1177/0263617415619537) (abstract)
Thermomechanical buckling of boron nitride nanotubes using molecular dynamics, A Chandra and PK Patra and B Bhattacharya, MATERIALS RESEARCH EXPRESS, 3, 025005 (2016). (DOI: 10.1088/2053-1591/3/2/025005) (abstract)
Ru/Al Multilayers Integrate Maximum Energy Density and Ductility for Reactive Materials, K Woll and A Bergamaschi and K Avchachov and F Djurabekova and S Gier and C Pauly and P Leibenguth and C Wagner and K Nordlund and F Mucklich, SCIENTIFIC REPORTS, 6, 19535 (2016). (DOI: 10.1038/srep19535) (abstract)
Nanoindentation of hcp metals: a comparative simulation study of the evolution of dislocation networks, IA Alhafez and CJ Ruestes and Y Gao and HM Urbassek, NANOTECHNOLOGY, 27, 045706 (2016). (DOI: 10.1088/0957-4484/27/4/045706) (abstract)
Weak phonon scattering effect of twin boundaries on thermal transmission, HC Dong and JW Xiao and R Melnik and B Wen, SCIENTIFIC REPORTS, 6, 19575 (2016). (DOI: 10.1038/srep19575) (abstract)
Direct Experimental Evidence for Differing Reactivity Alterations of Minerals following Irradiation: The Case of Calcite and Quartz, I Pignatelli and A Kumar and KG Field and B Wang and YT Yu and Y Le Pape and M Bauchy and G Sant, SCIENTIFIC REPORTS, 6, 20155 (2016). (DOI: 10.1038/srep20155) (abstract)
Effect of strong phonon-phonon coupling on the temperature dependent structural stability and frequency shift of 2D hexagonal boron nitride, P Anees and MC Valsakumar and BK Panigrahi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 2672-2681 (2016). (DOI: 10.1039/c5cp06111c) (abstract)
Nonequilibrium study of the intrinsic free-energy profile across a liquid-vapour interface, C Braga and J Muscatello and G Lau and EA Muller and G Jackson, JOURNAL OF CHEMICAL PHYSICS, 144, 044703 (2016). (DOI: 10.1063/1.4940137) (abstract)
Energy and structure of bonds in the interaction of organic anions with layered double hydroxide nanosheets: A molecular dynamics study, AA Tsukanov and SG Psakhie, SCIENTIFIC REPORTS, 6, 19986 (2016). (DOI: 10.1038/srep19986) (abstract)
Compression-driven migration of nanoparticles in semiflexible polymer brushes, YF Hua and D Zhang and LX Zhang, POLYMER, 83, 67-76 (2016). (DOI: 10.1016/j.polymer.2015.12.003) (abstract)
Molecular Dynamics Simulation of Diffusion and Electrical Conductivity in Montmorillonite Interlayers, JA Greathouse and RT Cygan and JT Fredrich and GR Jerauld, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 1640-1649 (2016). (DOI: 10.1021/acs.jpcc.5b10851) (abstract)
Validation of Capillarity Theory at the Nanometer Scale by Atomistic Computer Simulations of Water Droplets and Bridges in Contact with Hydrophobic and Hydrophilic Surfaces, N Giovambattista and AB Almeida and AM Alencar and SV Buldyrev, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 1597-1608 (2016). (DOI: 10.1021/acs.jpcc.5b10377) (abstract)
Entropic Interactions in Semiflexible Polymer Nanocomposite Melts, YW Jiang and D Zhang and LL He and LX Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 572-582 (2016). (DOI: 10.1021/acs.jpcb.5b09551) (abstract)
Computational study of pressure-driven methane transport in hierarchical nanostructured porous carbons, K Chae and LP Huang, JOURNAL OF CHEMICAL PHYSICS, 144, 044708 (2016). (DOI: 10.1063/1.4940427) (abstract)
Molecular dynamics simulation study of deformation mechanisms in 3C-SiC during nanometric cutting at elevated temperatures, SZ Chavoshi and XC Luo, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 654, 400-417 (2016). (DOI: 10.1016/j.msea.2015.11.100) (abstract)
Hydroxide Solvation and Transport in Anion Exchange Membranes, C Chen and YLS Tse and GE Lindberg and C Knight and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 991-1000 (2016). (DOI: 10.1021/jacs.5b11951) (abstract)
Characteristics of Lithium Ions and Superoxide Anions in EMI-TFSI and Dimethyl Sulfoxide, S Jung and FF Canova and K Akagi, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 364-371 (2016). (DOI: 10.1021/acs.jpca.5b09692) (abstract)
Water Intercalation for Seamless, Electrically Insulating, and Thermally Transparent Interfaces, YL Wang and ZP Xu, ACS APPLIED MATERIALS & INTERFACES, 8, 1970-1976 (2016). (DOI: 10.1021/acsami.5b10173) (abstract)
Molecular Origins of Polymer-Coupled Helical Motion of Ions in a Crystalline Polymer Electrolyte, R Cheerla and M Krishnan, MACROMOLECULES, 49, 700-707 (2016). (DOI: 10.1021/acs.macromol.5b02197) (abstract)
Determination of linear viscoelastic properties of an entangled polymer melt by probe rheology simulations, M Karim and T Indei and JD Schieber and R Khare, PHYSICAL REVIEW E, 93, 012501 (2016). (DOI: 10.1103/PhysRevE.93.012501) (abstract)
The structure and electronic properties of dislocations studied by first-principles and molecular dynamics, SY Ma and JX Zhang, MOLECULAR SIMULATION, 42, 102-109 (2016). (DOI: 10.1080/08927022.2015.1012642) (abstract)
Electronic and thermal transport study of sinusoidally corrugated nanowires aiming to improve thermoelectric efficiency, KH Park and PN Martin and U Ravaioli, NANOTECHNOLOGY, 27, 035401 (2016). (DOI: 10.1088/0957-4484/27/3/035401) (abstract)
Molecular dynamics study of pressure-driven water transport through graphene bilayers, B Liu and RB Wu and JA Baimova and H Wu and AWK Law and SV Dmitriev and K Zhou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 1886-1896 (2016). (DOI: 10.1039/c5cp04976h) (abstract)
Seeding approach to crystal nucleation, JR Espinosa and C Vega and C Valeriani and E Sanz, JOURNAL OF CHEMICAL PHYSICS, 144, 034501 (2016). (DOI: 10.1063/1.4939641) (abstract)
Simulating the formation of carbon-rich molecules on an idealized graphitic surface, DW Marshall and HR Sadeghpour, MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 455, 2889-2900 (2016). (DOI: 10.1093/mnras/stv2524) (abstract)
Transition State Theory Methods To Measure Diffusion in Flexible Nanoporous Materials: Application to a Porous Organic Cage Crystal, JS Camp and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 1110-1120 (2016). (DOI: 10.1021/acs.jpcc.5b11111) (abstract)
Molecular Dynamics Simulation of Highly Confined Glassy Ionic Liquids, G Kritikos and N Vergadou and IG Economou, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 1013-1024 (2016). (DOI: 10.1021/acs.jpcc.5b09947) (abstract)
Aggregation dynamics of rigid polyelectrolytes, AM Tom and R Rajesh and S Vemparala, JOURNAL OF CHEMICAL PHYSICS, 144, 034904 (2016). (DOI: 10.1063/1.4939870) (abstract)
Thermal phase behavior and ion hopping in a 1,2,4-triazolium perfluorobutanesulfonate protic organic ionic plastic crystal, A Mondal and AP Sunda and S Balasubramanian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 2047-2053 (2016). (DOI: 10.1039/c5cp05701a) (abstract)
Shape-controlled growth of metal nanoparticles: an atomistic view, M Konuk and S Durukanoglu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 1876-1885 (2016). (DOI: 10.1039/c5cp03902a) (abstract)
Thermodynamic properties and solidification kinetics of intermetallic Ni7Zr2 alloy investigated by electrostatic levitation technique and theoretical calculations, LH Li and L Hu and SJ Yang and WL Wang and B Wei, JOURNAL OF APPLIED PHYSICS, 119, 035902 (2016). (DOI: 10.1063/1.4940243) (abstract)
In-Situ High-Resolution Transmission Electron Microscopy Investigation of Overheating of Cu Nanoparticles, CL Chen and ZY Hu and YF Li and LM Liu and H Mori and ZC Wang, SCIENTIFIC REPORTS, 6, 19545 (2016). (DOI: 10.1038/srep19545) (abstract)
The compatibility of Tacrine molecule with poly(n-butylcyanoacrylate) and Chitosan as efficient carriers for drug delivery: A molecular dynamics study, M Eslami and SJ Nikkhah and SM Hashemianzadeh and SAS Sajadi, EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES, 82, 79-85 (2016). (DOI: 10.1016/j.ejps.2015.11.014) (abstract)
Collective Atomic Displacements during Complex Phase Boundary Migration in Solid-Solid Phase Transformations, J Duncan and A Harjunmaa and R Terrell and R Drautz and G Henkelman and J Rogal, PHYSICAL REVIEW LETTERS, 116, 035701 (2016). (DOI: 10.1103/PhysRevLett.116.035701) (abstract)
Peierls potential and kink-pair mechanism in high-pressure MgSiO3 perovskite: An atomic scale study, A Kraych and P Carrez and P Hirel and E Clouet and P Cordier, PHYSICAL REVIEW B, 93, 014103 (2016). (DOI: 10.1103/PhysRevB.93.014103) (abstract)
The morphology of graphene on a non-developable concave substrate, YL Chen and Y Ma and ST Wang and YG Zhou and H Liu, APPLIED PHYSICS LETTERS, 108, 031905 (2016). (DOI: 10.1063/1.4940232) (abstract)
Molecular dynamics simulation of physicochemical properties of the asphalt model, H Yao and QL Dai and ZP You, FUEL, 164, 83-93 (2016). (DOI: 10.1016/j.fuel.2015.09.045) (abstract)
Categorical prototyping: incorporating molecular mechanisms into 3D printing, DB Brommer and T Giesa and DI Spivak and MJ Buehler, NANOTECHNOLOGY, 27, 024002 (2016). (DOI: 10.1088/0957-4484/27/2/024002) (abstract)
Characterization of the mechanical properties of polyphenylene polymer using molecular dynamics simulations, R Ansari and S Ajori and S Rouhi, PHYSICA B-CONDENSED MATTER, 481, 80-85 (2016). (DOI: 10.1016/j.physb.2015.10.029) (abstract)
Mechanical failure mechanisms of hydrated products of tricalcium aluminate: A reactive molecular dynamics study, S Hajilar and B Shafei, MATERIALS & DESIGN, 90, 165-176 (2016). (DOI: 10.1016/j.matdes.2015.10.089) (abstract)
Molecular dynamics study of structural formation in Cu50-Zr50 bulk metallic glass, A Foroughi and R Tavakoli and H Aashuri, JOURNAL OF NON-CRYSTALLINE SOLIDS, 432, 334-341 (2016). (DOI: 10.1016/j.jnoncrysol.2015.10.028) (abstract)
Efficient transport of droplet sandwiched between saw-tooth plates, LY Wang and HA Wu and FC Wang, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 462, 280-287 (2016). (DOI: 10.1016/j.jcis.2015.09.071) (abstract)
Computational 'microscopy' of cellular membranes, HI Ingolfsson and C Arnarez and X Periole and SJ Marrink, JOURNAL OF CELL SCIENCE, 129, 257-268 (2016). (DOI: 10.1242/jcs.176040) (abstract)
Onset of plasticity and its relation to atomic structure in CuZr metallic glass nanowire: A molecular dynamics study, M Sepulveda-Macias and N Amigo and G Gutierrez, JOURNAL OF ALLOYS AND COMPOUNDS, 655, 357-363 (2016). (DOI: 10.1016/j.jallcom.2015.09.149) (abstract)
Preparation of graphene nanosheets by shear-assisted supercritical CO2 exfoliation, L Li and JC Xu and GH Li and XL Jia and YF Li and F Yang and LQ Zhang and CM Xu and JS Gao and Y Liu and ZW Fang, CHEMICAL ENGINEERING JOURNAL, 284, 78-84 (2016). (DOI: 10.1016/j.cej.2015.08.077) (abstract)
Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb3, GD Li and Q An and WA Goddard and R Hanus and PC Zhai and QJ Zhang and GJ Snyder, ACTA MATERIALIA, 103, 775-780 (2016). (DOI: 10.1016/j.actamat.2015.11.021) (abstract)
Mechanical properties of nanocrystalline nanoporous platinum, R Liu and J Gruber and D Bhattacharyya and GJ Tucker and A Antoniou, ACTA MATERIALIA, 103, 624-632 (2016). (DOI: 10.1016/j.actamat.2015.10.050) (abstract)
Amorphization and nanocrystallization of silicon under shock compression, S Zhao and EN Hahn and B Kad and BA Remington and CE Wehrenberg and EM Bringa and MA Meyers, ACTA MATERIALIA, 103, 519-533 (2016). (DOI: 10.1016/j.actamat.2015.09.022) (abstract)
Towards a universal size-dependent strength of face-centered cubic nanoparticles, Y Feruz and D Mordehai, ACTA MATERIALIA, 103, 433-441 (2016). (DOI: 10.1016/j.actamat.2015.10.027) (abstract)
Separating grain boundary migration mechanisms in molecular dynamics simulations, F Ulomek and V Mohles, ACTA MATERIALIA, 103, 424-432 (2016). (DOI: 10.1016/j.actamat.2015.10.021) (abstract)
Origin of low thermal hysteresis in shape memory alloy ultrathin films, HX Zong and Z Ni and XD Ding and T Lookman and J Sun, ACTA MATERIALIA, 103, 407-415 (2016). (DOI: 10.1016/j.actamat.2015.10.033) (abstract)
Disconnections kinks and competing modes in shear-coupled grain boundary migration, N Combe and F Mompiou and M Legros, PHYSICAL REVIEW B, 93, 024109 (2016). (DOI: 10.1103/PhysRevB.93.024109) (abstract)
Corking and Uncorking Carbon Nanotubes by Metal Nanoparticles Bearing pH-Cleavable Hydrazone Linkers. Theoretical Analysis Based on Molecular Dynamics Simulations, T Panczyk and L Konczak and J Narkiewicz-Michalek and G Pastorin, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 639-649 (2016). (DOI: 10.1021/acs.jpcc.5b08383) (abstract)
Nonequilibrium Reaction Kinetics in Molecular Solids, MA Wood and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 542-552 (2016). (DOI: 10.1021/acs.jpcc.5b09820) (abstract)
Effect of Framework Flexibility on C-8 Aromatic Adsorption at High Loadings in Metal-Organic Frameworks, JA Gee and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 370-376 (2016). (DOI: 10.1021/acs.jpcc.5b10260) (abstract)
Prediction of two planar carbon allotropes with large meshes, SY Ma and LZ Sun and KW Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 1172-1177 (2016). (DOI: 10.1039/c5cp04319k) (abstract)
Size-dependent strain and surface energies of gold nanoclusters, S Ali and VS Myasnichenko and EC Neyts, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 792-800 (2016). (DOI: 10.1039/c5cp06153a) (abstract)
Microstructure design for fast oxygen conduction, DS Aidhy and WJ Weber, JOURNAL OF MATERIALS RESEARCH, 31, 2-16 (2016). (DOI: 10.1557/jmr.2015.327) (abstract)
Structural and thermal properties of Cd-Zn-Te ternary nanoparticles: Molecular-dynamics simulations, M Kurban and OB Malcioglu and S Erkoc, CHEMICAL PHYSICS, 464, 40-45 (2016). (DOI: 10.1016/j.chemphys.2015.11.003) (abstract)
Microscopic Model of the Metal Organic Framework/Polymer Interface: A First Step toward Understanding the Compatibility in Mixed Matrix Membranes, R Semino and NA Ramsahye and A Ghoufi and G Maurin, ACS APPLIED MATERIALS & INTERFACES, 8, 809-819 (2016). (DOI: 10.1021/acsami.5b10150) (abstract)
Atomistic modelling of residual stress at UO2 surfaces, J Arayro and G Treglia and F Ribeiro, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 015006 (2016). (DOI: 10.1088/0953-8984/28/1/015006) (abstract)
Insight into the Nanoscale Mechanism of Rapid H2O Transport within a Graphene Oxide Membrane: Impact of Oxygen Functional Group Clustering, S Ban and J Xie and YJ Wang and B Jing and B Liu and HJ Zhou, ACS APPLIED MATERIALS & INTERFACES, 8, 321-332 (2016). (DOI: 10.1021/acsami.5b08824) (abstract)
The effect of surface wettability on water vapor condensation in nanoscale, D Niu and GH Tang, SCIENTIFIC REPORTS, 6, 19192 (2016). (DOI: 10.1038/srep19192) (abstract)
Construction of Donor Acceptor Polymers via Cyclopentannulation of Poly(arylene ethynylene)s, XJ Zhu and SR Bheemireddy and SV Sambasivarao and PW Rose and RT Guzman and AG Walther and KH DuBay and KN Plunkett, MACROMOLECULES, 49, 127-133 (2016). (DOI: 10.1021/acs.macromol.5b02061) (abstract)
Nonlinear Electromagnetic Interactions in Energetic Materials, MA Wood and DAR Dalvit and DS Moore, PHYSICAL REVIEW APPLIED, 5, 014004 (2016). (DOI: 10.1103/PhysRevApplied.5.014004) (abstract)
Torque-Induced Rotational Dynamics in Polymers: Torsional Blobs and Thinning, M Laleman and M Baiesi and BP Belotserkovskii and T Sakaue and JC Walter and E Carlon, MACROMOLECULES, 49, 405-414 (2016). (DOI: 10.1021/acs.macromol.5b01481) (abstract)
Ferroelastic shear bands in Pb-3(PO4)(2), SZ Li and U Bismayer and XD Ding and EKH Salje, APPLIED PHYSICS LETTERS, 108, 022901 (2016). (DOI: 10.1063/1.4939853) (abstract)
Plasma-graphene interaction and its effects on nanoscale patterning, A Harpale and M Panesi and HB Chew, PHYSICAL REVIEW B, 93, 035416 (2016). (DOI: 10.1103/PhysRevB.93.035416) (abstract)
Ranking of Molecular Biomarker Interaction with Targeted DNA Nucleobases via Full Atomistic Molecular Dynamics, WJ Zhang and ML Wang and SW Cranford, SCIENTIFIC REPORTS, 6, 18659 (2016). (DOI: 10.1038/srep18659) (abstract)
Molecular dynamics simulations of bubble nucleation in dark matter detectors, P Denzel and J Diemand and R Angelil, PHYSICAL REVIEW E, 93, 013301 (2016). (DOI: 10.1103/PhysRevE.93.013301) (abstract)
Determination of macroscopic transport coefficients of a dissipative particle dynamics solvent, D Azarnykh and S Litvinov and X Bian and NA Adams, PHYSICAL REVIEW E, 93, 013302 (2016). (DOI: 10.1103/PhysRevE.93.013302) (abstract)
A comparison of mechanical properties between Al and Al3Mg, R Yang and B Tang and T Gao, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 30, 1550243 (2016). (DOI: 10.1142/S0217979215502434) (abstract)
Simulation Study of Collision Dynamics of an Energetic Carbon Ion to the Stone-Wales Defect Site in Graphene, C Zhang and DQ Wang and XR Meng and CL Pan and SY Lu, CHINESE JOURNAL OF INORGANIC CHEMISTRY, 32, 18-24 (2016). (abstract)
Pressure effects on the thermal resistance of few-layer graphene, CH Liu and ZY Wei and WY Chen and KD Bi and JK Yang and YF Chen, PHYSICS LETTERS A, 380, 248-254 (2016). (DOI: 10.1016/j.physleta.2015.09.007) (abstract)
Unzipping of carbon nanotubes is geometry-dependent, ZG Song and X Mu and TF Luo and ZP Xu, NANOTECHNOLOGY, 27, 015601 (2016). (DOI: 10.1088/0957-4484/27/1/015601) (abstract)
Two-scale evolution during shear reversal in dense suspensions, C Ness and J Sun, PHYSICAL REVIEW E, 93, 012604 (2016). (DOI: 10.1103/PhysRevE.93.012604) (abstract)
Analysis of spatial correlations in a model two-dimensional liquid through eigenvalues and eigenvectors of atomic-level stress matrices, VA Levashov and MG Stepanov, PHYSICAL REVIEW E, 93, 012602 (2016). (DOI: 10.1103/PhysRevE.93.012602) (abstract)
Importance of Ion Packing on the Dynamics of Ionic Liquids during Micropore Charging, YD He and R Qiao and J Vatamanu and O Borodin and D Bedrov and JS Huang and BG Sumpter, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 36-42 (2016). (DOI: 10.1021/acs.jpclett.5b02378) (abstract)
Energy barriers for dipole moment flipping in PVDF-related ferroelectric polymers, YJ Yu and AJH McGaughey, JOURNAL OF CHEMICAL PHYSICS, 144, 014901 (2016). (DOI: 10.1063/1.4939152) (abstract)
On the wettability transparency of graphene-coated silicon surfaces, B Ramos-Alvarado and S Kumar and GP Peterson, JOURNAL OF CHEMICAL PHYSICS, 144, 014701 (2016). (DOI: 10.1063/1.4938499) (abstract)
Unveiling the peculiar hydrogen bonding behavior of solvated N-heterocyclic carbenes, O Holloczki, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 126-140 (2016). (DOI: 10.1039/c5cp05369b) (abstract)
Slip boundary conditions over curved surfaces, L Guo and SY Chen and MO Robbins, PHYSICAL REVIEW E, 93, 013105 (2016). (DOI: 10.1103/PhysRevE.93.013105) (abstract)
Study of fluid flow in grooved micro and nano-channels via dissipative particle dynamic: a tool for desalination membrane design, D Kasiteropoulou and T Karakasidis and A Liakopoulos, DESALINATION AND WATER TREATMENT, 57, 11675-11684 (2016). (DOI: 10.1080/19443994.2016.1141118) (abstract)
Traction-separation relationships for hydrogen induced grain boundary embrittlement in nickel via molecular dynamics simulations, W Barrows and R Dingreville and D Spearot, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 650, 354-364 (2016). (DOI: 10.1016/j.msea.2015.10.042) (abstract)
Coarse-grained molecular simulation of self-assembly nanostructures of CTAB on nanoscale graphene, SY Liu and D Wu and XN Yang, MOLECULAR SIMULATION, 42, 31-38 (2016). (DOI: 10.1080/08927022.2015.1007053) (abstract)
Amorphous intergranular films act as ultra-efficient point defect sinks during collision cascades, JE Ludy and TJ Rupert, SCRIPTA MATERIALIA, 110, 37-40 (2016). (DOI: 10.1016/j.scriptamat.2015.07.040) (abstract)
Interstitial and Interlayer Ion Diffusion Geometry Extraction in Graphitic Nanosphere Battery Materials, A Gyulassy and A Knoll and KC Lau and B Wang and PT Bremer and ME Papka and LA Curtiss and V Pascucci, IEEE TRANSACTIONS ON VISUALIZATION AND COMPUTER GRAPHICS, 22, 916-925 (2016). (DOI: 10.1109/TVCG.2015.2467432) (abstract)
Orientation dependent deformation behaviour of BCC iron nanowires, G Sainath and BK Choudhary, COMPUTATIONAL MATERIALS SCIENCE, 111, 406-415 (2016). (DOI: 10.1016/j.commatsci.2015.09.055) (abstract)
Bond-order reactive force fields for molecular dynamics simulations of crystalline silica, BJ Cowen and MS El-Genk, COMPUTATIONAL MATERIALS SCIENCE, 111, 269-276 (2016). (DOI: 10.1016/j.commatsci.2015.09.042) (abstract)
In-plane thermal conductivity of graphene nanomesh: A molecular dynamics study, M Yarifard and J Davoodi and H Rafii-Tabar, COMPUTATIONAL MATERIALS SCIENCE, 111, 247-251 (2016). (DOI: 10.1016/j.commatsci.2015.09.033) (abstract)
Force field for realistic molecular dynamics simulations of ZrO2 growth, J Houska, COMPUTATIONAL MATERIALS SCIENCE, 111, 209-217 (2016). (DOI: 10.1016/j.commatsci.2015.09.025) (abstract)
Super-plasticity via secondary twinning in magnesium nanowire revealed by molecular dynamics simulations, C Ni and H Ding and XJ Jin, COMPUTATIONAL MATERIALS SCIENCE, 111, 163-174 (2016). (DOI: 10.1016/j.commatsci.2015.09.016) (abstract)
Atomistic simulation of size effects in single-crystalline metals of confined volumes during nanoindentation, M Yaghoobi and GZ Voyiadjis, COMPUTATIONAL MATERIALS SCIENCE, 111, 64-73 (2016). (DOI: 10.1016/j.commatsci.2015.09.004) (abstract)
Size-dependent plastic deformation and failure mechanisms of nanotwinned Ni3Al: Insights from an atomistic cracking model, YJ Wang and K Tsuchiya and LH Dai, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 649, 449-460 (2016). (DOI: 10.1016/j.msea.2015.10.006) (abstract)
An energetic and kinetic investigation of the role of different atomic grain boundaries in healing radiation damage in nickel, A Arjhangmehr and SAH Feghhi and A Esfandiyarpour and F Hatami, JOURNAL OF MATERIALS SCIENCE, 51, 1017-1031 (2016). (DOI: 10.1007/s10853-015-9432-z) (abstract)
Metadyn View: Fast web-based viewer of free energy surfaces calculated by metadynamics, P Hosek and V Spiwok, COMPUTER PHYSICS COMMUNICATIONS, 198, 222-229 (2016). (DOI: 10.1016/j.cpc.2015.08.037) (abstract)
A highly-efficient technique for evaluating bond-orientational order parameters, S Winczewski and J Dziedzic and J Rybicki, COMPUTER PHYSICS COMMUNICATIONS, 198, 128-138 (2016). (DOI: 10.1016/j.cpc.2015.09.009) (abstract)
A "figure of merit" for susceptibility of irradiated amorphous metal alloys to thermal spike-induced plasticity, RE Baumer and MJ Demkowicz, ACTA MATERIALIA, 102, 251-262 (2016). (DOI: 10.1016/j.actamat.2015.09.015) (abstract)
Potential routes to stronger carbon nanotube fibres via carbon ion irradiation and deposition, DM Mulvihill and NP O'Brien and WA Curtin and MA McCarthy, CARBON, 96, 1138-1156 (2016). (DOI: 10.1016/j.carbon.2015.10.055) (abstract)
Interfacial thermal conductance in graphene/MoS2 heterostructures, ZW Ding and QX Pei and JW Jiang and WX Huang and YW Zhang, CARBON, 96, 888-896 (2016). (DOI: 10.1016/j.carbon.2015.10.046) (abstract)
Nanoscale origin and evolution of kinetically induced defects in carbon spheres, SA Deshrnukh and B Narayanan and G Kamath and VG Pol and JG Wen and DJ Miller and SKRS Sankaranarayanan, CARBON, 96, 647-660 (2016). (DOI: 10.1016/j.carbon.2015.09.109) (abstract)
Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes: Theory and molecular dynamics simulations, AB de Oliveira and H Chacham and JS Soares and TM Manhabosco and HFV de Resende and RJC Batista, CARBON, 96, 616-621 (2016). (DOI: 10.1016/j.carbon.2015.09.099) (abstract)
Unusual thermal conductivity behavior of serpentine graphene nanoribbons under tensile strain, Y Gao and WZ Yang and BX Xu, CARBON, 96, 513-521 (2016). (DOI: 10.1016/j.carbon.2015.09.102) (abstract)
Thermal transport in nanocrystalline graphene investigated by approach- to-equilibrium molecular dynamics simulations, KR Hahn and C Melis and L Colombo, CARBON, 96, 429-438 (2016). (DOI: 10.1016/j.carbon.2015.09.070) (abstract)
Interfacial topography and properties of graphene sheets on different reconstructed silicon surfaces, WJ Lee and KN Chiang and V Lebiga and V Fomin, CARBON, 96, 29-39 (2016). (DOI: 10.1016/j.carbon.2015.09.009) (abstract)
Torsional "superplasticity" of graphyne nanotubes, JM de Sousa and G Brunetto and VR Coluci and DS Galvao, CARBON, 96, 14-19 (2016). (DOI: 10.1016/j.carbon.2015.09.039) (abstract)
Self-assembly of polymer-grafted nanoparticles in solvent-free conditions, A Chremos and JF Douglas, SOFT MATTER, 12, 9527-9537 (2016). (DOI: 10.1039/c6sm02063a) (abstract)
A single nucleotide resolution model for large-scale simulations of double stranded DNA, YAG Fosado and D Michieletto and J Allan and CA Brackley and O Henrich and D Marenduzzo, SOFT MATTER, 12, 9458-9470 (2016). (DOI: 10.1039/c6sm01859a) (abstract)
Folding behavior and molecular mechanism of cross-linked biopolymer film in response to water, A Rath and S Mathesan and P Ghosh, SOFT MATTER, 12, 9210-9222 (2016). (DOI: 10.1039/c6sm01994c) (abstract)
Dynamics of self-propelled filaments pushing a load, RE Isele-Holder and J Jager and G Saggiorato and J Elgeti and G Gompper, SOFT MATTER, 12, 8495-8505 (2016). (DOI: 10.1039/c6sm01094f) (abstract)
The self-assembly structure and the CO2-philicity of a hybrid surfactant in supercritical CO2: effects of hydrocarbon chain length, MH Wang and TM Fang and P Wang and XP Tang and BJ Sun and J Zhang and B Liu, SOFT MATTER, 12, 8177-8185 (2016). (DOI: 10.1039/c6sm01584k) (abstract)
Mesoscopic simulations of hydrophilic cross-linked polycarbonate polyurethane networks: structure and morphology, E Iype and ACC Esteves and G de With, SOFT MATTER, 12, 5029-5040 (2016). (DOI: 10.1039/c6sm00621c) (abstract)
Ion-mediated charge transport in ionomeric electrolytes, KR Lu and JK Maranas and ST Milner, SOFT MATTER, 12, 3943-3954 (2016). (DOI: 10.1039/c6sm00524a) (abstract)
Molecular dynamics study of wetting behavior of grafted thermo- responsive PNIPAAm brushes, D Bhandary and Z Benkova and MNDS Cordeiro and JK Singh, SOFT MATTER, 12, 3093-3102 (2016). (DOI: 10.1039/c5sm02684a) (abstract)
Shape-dependent internalization kinetics of nanoparticles by membranes, LP Chen and SY Xiao and H Zhu and L Wang and HJ Liang, SOFT MATTER, 12, 2632-2641 (2016). (DOI: 10.1039/c5sm01869b) (abstract)
Relaxation dynamics of functionalized colloids on attractive substrates, CS Dias and C Braga and NAM Araujo and MMT da Gama, SOFT MATTER, 12, 1550-1557 (2016). (DOI: 10.1039/c5sm02754c) (abstract)
Shear thickening regimes of dense non-Brownian suspensions, C Ness and J Sun, SOFT MATTER, 12, 914-924 (2016). (DOI: 10.1039/c5sm02326b) (abstract)
A versatile model for soft patchy particles with various patch arrangements, ZW Li and YL Zhu and ZY Lu and ZY Sun, SOFT MATTER, 12, 741-749 (2016). (DOI: 10.1039/c5sm02125a) (abstract)
Nanostructuring perovskite oxides: the impact of SrTiO3 nanocube 3D self-assembly on thermal conductivity, SR Yeandel and M Molinari and SC Parker, RSC ADVANCES, 6, 114069-114077 (2016). (DOI: 10.1039/c6ra23887d) (abstract)
Molecular dynamics study on structure evolution of monocarboxylic acid intercalated layered double hydroxides, XH Tong and P Choi and S Li and YX Shi and H Zhang, RSC ADVANCES, 6, 98804-98811 (2016). (DOI: 10.1039/c6ra18111b) (abstract)
Adsorption of asphaltenes on the calcite (10.4) surface by first- principles calculations, RS Alvim and FCDA Lima and VM Sanchez and TF Headen and ES Boek and CR Miranda, RSC ADVANCES, 6, 95328-95336 (2016). (DOI: 10.1039/c6ra19307b) (abstract)
Mechanical and structural properties of graphene-like carbon nitride sheets, JM de Sousa and T Botari and E Perim and RA Bizao and DS Galvao, RSC ADVANCES, 6, 76915-76921 (2016). (DOI: 10.1039/c6ra14273g) (abstract)
Mechanical behaviors of AlCrFeCuNi high-entropy alloys under uniaxial tension via molecular dynamics simulation, J Li and QH Fang and B Liu and YW Liu and Y Liu, RSC ADVANCES, 6, 76409-76419 (2016). (DOI: 10.1039/c6ra16503f) (abstract)
Atomic-scale characterization of occurring phenomena during hot nanometric cutting of single crystal 3C-SiC, SZ Chavoshi and XC Luo, RSC ADVANCES, 6, 71409-71424 (2016). (DOI: 10.1039/c6ra05830b) (abstract)
The interfacial mechanical properties of functionalized graphene- polymer nanocomposites, F Liu and N Hu and JY Zhang and S Atobe and SY Weng and HM Ning and YL Liu and LK Wu and YX Zhao and FH Mo and SY Fu and CH Xu and Alamusi and WF Yuan, RSC ADVANCES, 6, 66658-66664 (2016). (DOI: 10.1039/c6ra09292f) (abstract)
Removal of heavy metal ions using functionalized graphene membranes: a molecular dynamics study, A Kommu and S Namsani and JK Singh, RSC ADVANCES, 6, 63190-63199 (2016). (DOI: 10.1039/c6ra06817k) (abstract)
Anisotropic thermal conductivity and mechanical properties of phagraphene: a molecular dynamics study, LFC Pereira and B Mortazavi and M Makaremi and T Rabczuk, RSC ADVANCES, 6, 57773-57779 (2016). (DOI: 10.1039/c6ra05082d) (abstract)
Water bilayers on ZnO(10(1)over-bar0) surfaces: data-driven structural search, HF Wilson and AS Barnard, RSC ADVANCES, 6, 30928-30936 (2016). (DOI: 10.1039/c5ra26874e) (abstract)
Tuning the visco-elasticity of elastomeric polymer materials via flexible nanoparticles: insights from molecular dynamics simulation, ZJ Zheng and JX Shen and J Liu and YP Wu and LQ Zhang and WC Wang, RSC ADVANCES, 6, 28666-28678 (2016). (DOI: 10.1039/c6ra01827k) (abstract)
Atomistic investigation into the mechanical behaviour of crystalline and amorphous TiO2 nanotubes, Y Xu and MC Wang and N Hu and J Bell and C Yan, RSC ADVANCES, 6, 28121-28129 (2016). (DOI: 10.1039/c5ra27268h) (abstract)
Molecular dynamics studying on welding behavior in thermosetting polymers due to bond exchange reactions, H Yang and K Yu and XM Mu and YJ Wei and YF Guo and HJ Qi, RSC ADVANCES, 6, 22476-22487 (2016). (DOI: 10.1039/c5ra26128g) (abstract)
Wetting behaviour of a translating sessile nanodrop under electrostatic actuation, S Datta and AK Das and PK Das, RSC ADVANCES, 6, 9796-9802 (2016). (DOI: 10.1039/c5ra27284j) (abstract)
Synthesis of highly porous poly(tert-butyl acrylate)-b-polysulfone-b- poly(tert-butyl acrylate) asymmetric membranes, YH Xie and N Moreno and VM Calo and H Cheng and PY Hong and R Sougrat and AR Behzad and R Tayouo and SP Nunes, POLYMER CHEMISTRY, 7, 3076-3089 (2016). (DOI: 10.1039/c6py00215c) (abstract)
Molecular dynamics study of lattice rearrangement under mechanically activated diffusion, AY Nikonov and IS Konovalenko and AI Dmitriev, PHYSICAL MESOMECHANICS, 19, 77-85 (2016). (DOI: 10.1134/S1029959916010082) (abstract)
Investigating the electronic structure of a supported metal nanoparticle: Pd in SiCN, T Schmidt and RQ Albuquerque and R Kempe and S Kummel, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 31966-31972 (2016). (DOI: 10.1039/c6cp06520a) (abstract)
A computational study on the superionic behaviour of ThO2, PS Ghosh and A Arya and GK Dey and N Kuganathan and RW Grimes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 31494-31504 (2016). (DOI: 10.1039/c6cp05794b) (abstract)
Specific effects of monovalent counterions on the structural and interfacial properties of dodecyl sulfate monolayers, DT Allen and Y Saaka and LC Pardo and MJ Lawrence and CD Lorenz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 30394-30406 (2016). (DOI: 10.1039/c6cp05714d) (abstract)
Thermal contact resistance across a linear heterojunction within a hybrid graphene/hexagonal boron nitride sheet, Y Hong and JC Zhang and XC Zeng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 24164-24170 (2016). (DOI: 10.1039/c6cp03933b) (abstract)
Deformation behaviour of body centered cubic iron nanopillars containing coherent twin boundaries, G Sainath and BK Choudhary, PHILOSOPHICAL MAGAZINE, 96, 3502-3523 (2016). (DOI: 10.1080/14786435.2016.1240377) (abstract)
The interaction between Lateral size effect and grain size when scratching polycrystalline copper using a Berkovich indenter, A Kareer and XD Hou and NM Jennett and SV Hainsworth, PHILOSOPHICAL MAGAZINE, 96, 3414-3429 (2016). (DOI: 10.1080/14786435.2016.1240881) (abstract)
Hydrogen segregation to inclined Sigma 3 < 110 > twin grain boundaries in nickel, CJ O'Brien and SM Foiles, PHILOSOPHICAL MAGAZINE, 96, 2808-2828 (2016). (DOI: 10.1080/14786435.2016.1217094) (abstract)
Elastic moduli of nanocrystalline binary Al alloys with Fe, Co, Ti, Mg and Pb alloying elements, RI Babicheva and DV Bachurin and SV Dmitriev and Y Zhang and SW Kok and LC Bai and K Zhou, PHILOSOPHICAL MAGAZINE, 96, 1598-1612 (2016). (DOI: 10.1080/14786435.2016.1171416) (abstract)
Misoriented grain boundaries vicinal to the (111) < 1(1)over-bar0 > twin in Nickel part II: thermodynamics of hydrogen segregation, CJ O'Brien and SM Foiles, PHILOSOPHICAL MAGAZINE, 96, 1463-1484 (2016). (DOI: 10.1080/14786435.2016.1163434) (abstract)
Influence of C concentration on elastic moduli of -Fe1-xCx alloys, J Janssen and N Gunkelmann and HM Urbassek, PHILOSOPHICAL MAGAZINE, 96, 1448-1462 (2016). (DOI: 10.1080/14786435.2016.1170224) (abstract)
Molecular dynamics simulation study on the structure II clathrate- hydrates of methane plus cyclic organic compounds, M Gharebeiglou and H Erfan-Niya and S Izadkhah, PETROLEUM SCIENCE AND TECHNOLOGY, 34, 1226-1232 (2016). (DOI: 10.1080/10916466.2016.1194860) (abstract)
EFFECTS OF CARBON DIOXIDE CONCENTRATION ON THE DIFFUSION OF n-PENTANE BY MOLECULAR SIMULATION, Y Li and P Guo and SD Hu and MH Zhang and JF Du and ZH Wang, OXIDATION COMMUNICATIONS, 39, 2058-2068 (2016). (abstract)
Shear stress-induced enhancement of the piezoelectric properties of PVDF-TrFE thin films, JH Yang and T Ryu and Y Lansac and YH Jang and BH Lee, ORGANIC ELECTRONICS, 28, 67-72 (2016). (DOI: 10.1016/j.orgel.2015.10.018) (abstract)
Super square carbon nanotube network: a new promising water desalination membrane, LG Sun and XQ He and J Lu, NPJ COMPUTATIONAL MATERIALS, 2, 16004 (2016). (DOI: 10.1038/npjcompumats.2016.4) (abstract)
The ReaxFF reactive force-field: development, applications and future directions, TP Senftle and S Hong and MM Islam and SB Kylasa and YX Zheng and YK Shin and C Junkermeier and R Engel-Herbert and MJ Janik and HM Aktulga and T Verstraelen and A Grama and ACT van Duin, NPJ COMPUTATIONAL MATERIALS, 2, 15011 (2016). (DOI: 10.1038/npjcompumats.2015.11) (abstract)
Atomistic material behavior at extreme pressures, LK Beland and YN Osetsky and RE Stoller, NPJ COMPUTATIONAL MATERIALS, 2, 16007 (2016). (DOI: 10.1038/npjcompumats.2016.7) (abstract)
Microscopic theory and quantum simulation of atomic heat transport, A Marcolongo and P Umari and S Baroni, NATURE PHYSICS, 12, 80-U111 (2016). (DOI: 10.1038/NPHYS3509) (abstract)
Fast diffusion of water nanodroplets on graphene, M Ma and G Tocci and A Michaelides and G Aeppli, NATURE MATERIALS, 15, 66-+ (2016). (DOI: 10.1038/NMAT4449) (abstract)
Pressure-controlled formation of crystalline, Janus, and core-shell supraparticles, T Kister and M Mravlak and T Schilling and T Kraus, NANOSCALE, 8, 13377-13384 (2016). (DOI: 10.1039/c6nr01940d) (abstract)
Electron and phonon properties and gas storage in carbon honeycombs, Y Gao and YP Chen and CY Zhong and ZW Zhang and YE Xie and SB Zhang, NANOSCALE, 8, 12863-12868 (2016). (DOI: 10.1039/c6nr03655d) (abstract)
Relative edge energy in the stability of transition metal nanoclusters of different motifs, XJ Zhao and XL Xue and ZX Guo and SF Li, NANOSCALE, 8, 12834-12842 (2016). (DOI: 10.1039/c6nr00486e) (abstract)
From brittle to ductile: a structure dependent ductility of diamond nanothread, HF Zhan and G Zhang and VBC Tan and Y Cheng and JM Bell and YW Zhang and YT Gu, NANOSCALE, 8, 11177-11184 (2016). (DOI: 10.1039/c6nr02414a) (abstract)
A theoretical study of dispersion-to-aggregation of nanoparticles in adsorbing polymers using molecular dynamics simulations, XZ Cao and H Merlitz and CX Wu and G Ungar and JU Sommer, NANOSCALE, 8, 6964-6968 (2016). (DOI: 10.1039/c5nr08576d) (abstract)
3D flexible water channel: stretchability of nanoscale water bridge, JG Chen and CL Wang and N Wei and RZ Wan and Y Gao, NANOSCALE, 8, 5676-5681 (2016). (DOI: 10.1039/c5nr08072j) (abstract)
Electron beam controlled covalent attachment of small organic molecules to graphene, A Markevich and S Kurasch and O Lehtinen and O Reimer and XL Feng and K Mullen and A Turchanin and AN Khlobystov and U Kaiser and E Besley, NANOSCALE, 8, 2711-2719 (2016). (DOI: 10.1039/c5nr07539d) (abstract)
Thermal conductivities of single- and multi-layer phosphorene: a molecular dynamics study, YY Zhang and QX Pei and JW Jiang and N Wei and YW Zhang, NANOSCALE, 8, 483-491 (2016). (DOI: 10.1039/c5nr05451f) (abstract)
Highly stretchable MoS2 kirigami, PZ Hanakata and ZA Qi and DK Campbell and HS Park, NANOSCALE, 8, 458-463 (2016). (DOI: 10.1039/c5nr06431g) (abstract)
Temperature-Dependent Adhesion of Graphene Suspended on a Trench, Z Budrikis and S Zapperi, NANO LETTERS, 16, 387-391 (2016). (DOI: 10.1021/acs.nanolett.5b03958) (abstract)
A coarse-grained thermodynamic model for the predictive engineering of valence-selective membranes, VS Rathee and SY Qu and WA Phillip and JK Whitmer, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 1, 301-312 (2016). (DOI: 10.1039/c6me00045b) (abstract)
Modeling and simulation of compositional engineering in SiGe films using patterned stress fields, D Kaiser and S Ghosh and SM Han and T Sinno, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 1, 74-85 (2016). (DOI: 10.1039/c6me00017g) (abstract)
Designing multi-layer graphene-based assemblies for enhanced toughness in nacre-inspired nanocomposites, WJ Xia and JK Song and ZX Meng and C Shao and S Keten, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 1, 40-47 (2016). (DOI: 10.1039/c6me00022c) (abstract)
Non-equilibrium molecular dynamics simulations of the thermal transport properties of Lennard-Jones fluids using configurational temperatures, N Jackson and JM Rubi and F Bresme, MOLECULAR SIMULATION, 42, 1214-1222 (2016). (DOI: 10.1080/08927022.2016.1168926) (abstract)
Efficient tuning of potential parameters for liquid-solid interactions, M Isaiev and S Burian and L Bulavin and M Gradeck and F Lemoine and K Termentzidis, MOLECULAR SIMULATION, 42, 910-915 (2016). (DOI: 10.1080/08927022.2015.1105372) (abstract)
Polarisation of polar dumbbell fluids in thermal gradients: the importance of the treatment of electrostatic interactions, CD Daub and PO Astrand and F Bresme, MOLECULAR PHYSICS, 114, 3249-3254 (2016). (DOI: 10.1080/00268976.2016.1229058) (abstract)
Molecular dynamics simulation investigation on the plastic flow behaviour of silicon during nanometric cutting, SZ Chavoshi and S Goel and XC Luo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 015002 (2016). (DOI: 10.1088/0965-0393/24/1/015002) (abstract)
Nanoscale toughening mechanism of nacre tablet, N Zhang and SF Yang and LM Xiong and Y Hong and YP Chen, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 53, 200-209 (2016). (DOI: 10.1016/j.jmbbm.2015.08.020) (abstract)
Thermostable Artificial Solid-Electrolyte Interface Layer Covalently Linked to Graphite for Lithium Ion Battery: Molecular Dynamics Simulations, H Guk and D Kim and SH Choi and DH Chung and SS Han, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 163, A917-A922 (2016). (DOI: 10.1149/2.0611606jes) (abstract)
Icephobicity of Functionalized Graphene Surfaces, XX Zhang and M Chen, JOURNAL OF NANOMATERIALS, 2016, 6731840 (2016). (DOI: 10.1155/2016/6731840) (abstract)
Coarse-grained bond and angle distributions from atomistic simulations: On the systematic parameterisation of lipid models, S Genheden, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 63, 57-64 (2016). (DOI: 10.1016/j.jmgm.2015.11.009) (abstract)
Reduced hydrogen diffusion in strained amorphous SiO2: understanding ageing in MOSFET devices, SA Sheikholeslam and H Manzano and C Grecu and A Ivanov, JOURNAL OF MATERIALS CHEMISTRY C, 4, 8104-8110 (2016). (DOI: 10.1039/c6tc02647h) (abstract)
Predicting Partition Coefficients with a Simple All-Atom/Coarse-Grained Hybrid Model, S Genheden, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 297-304 (2016). (DOI: 10.1021/acs.jctc.5b00963) (abstract)
Computing Nonequilibrium Conformational Dynamics of Structured Nucleic Acid Assemblies, RS Sedeh and K Pan and MR Adendorff and O Hallatschek and KJ Bathe and M Bathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 261-273 (2016). (DOI: 10.1021/acs.jctc.5b00965) (abstract)
Reduced Cationic Nanoparticle Cytotoxicity Based on Serum Masking of Surface Potential, KI McConnell and S Shamsudeen and IM Meraz and TS Mahadevan and A Ziemys and P Rees and HD Summers and RE Serda, JOURNAL OF BIOMEDICAL NANOTECHNOLOGY, 12, 154-164 (2016). (DOI: 10.1166/jbn.2016.2134) (abstract)
Multiscale dynamic fracture behavior of the carbon nanotube reinforced concrete under impact loading., M Eftekhari and S Mohammadi, INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 87, 55-64 (2016). (DOI: 10.1016/j.ijimpeng.2015.06.023) (abstract)
Twin-induced template effect on the inelastic deformation of hierarchically nanotwinned copper under indentation and scratch, YG Zheng and HF Ye and HW Zhang, INTERNATIONAL JOURNAL OF DAMAGE MECHANICS, 25, 56-68 (2016). (DOI: 10.1177/1056789515574123) (abstract)
Investigation of the adhesive characteristics of polymer-protein systems through molecular dynamics simulation and their relation to cell adhesion and proliferation, A Shamloo and M Sarmadi, Integrative Biology, 8, 1276-1295 (2016). (DOI: 10.1039/c6ib00159a) (abstract)
Numerical analysis of Pickering emulsion stability: insights from ABMD simulations, F Sicard and A Striolo, FARADAY DISCUSSIONS, 191, 287-304 (2016). (DOI: 10.1039/c6fd00055j) (abstract)
Surface Wettability of Basal Surfaces of Clay Minerals: Insights from Molecular Dynamics Simulation, LH Zhang and XC Lu and XD Liu and K Yang and HQ Zhou, ENERGY & FUELS, 30, 149-160 (2016). (DOI: 10.1021/acs.energyfuels.5b02142) (abstract)
Giant spin-phonon bottleneck effects in evaporable vanadyl-based molecules with long spin coherence, L Tesi and A Lunghi and M Atzori and E Lucaccini and L Sorace and F Totti and R Sessoli, DALTON TRANSACTIONS, 45, 16635-16643 (2016). (DOI: 10.1039/c6dt02559e) (abstract)
Automated design of flexible linkers, C Manion and R Arlitt and MI Campbell and I Tumer and R Stone and PA Greaney, DALTON TRANSACTIONS, 45, 4338-4345 (2016). (DOI: 10.1039/c5dt03511b) (abstract)
HPC Analysis of Multiple Binding Sites Communication and Allosteric Modulations in Drug Design: The HSP Case Study, F Chiappori and L Milanesi and I Merelli, CURRENT DRUG TARGETS, 17, 1610-1625 (2016). (DOI: 10.2174/1389450117666151209123646) (abstract)
Multi-scale theory and simulation of shape-selective nanocrystal growth, KA Fichthorn and T Balankura and X Qi, CRYSTENGCOMM, 18, 5410-5417 (2016). (DOI: 10.1039/c6ce01012a) (abstract)
Disorder and polymorphism in Cu(II)-polyoxometalate complexes: Cu-1.5(H2O)(7.5)PW12O40center dot 4.75H(2)O, cis- & trans-Cu-2(H2O)(10)SiW12O40center dot 6H(2)O, SR Bajpe and S Henke and JH Lee and PD Bristowe and AK Cheetham, CRYSTENGCOMM, 18, 5327-5332 (2016). (DOI: 10.1039/c5ce02088c) (abstract)
An object oriented Python interface for atomistic simulations, T Hynninen and L Himanen and V Parkkinen and T Musso and J Corander and AS Foster, COMPUTER PHYSICS COMMUNICATIONS, 198, 230-237 (2016). (DOI: 10.1016/j.cpc.2015.09.010) (abstract)
Two-body potential model based on cosine series expansion for ionic materials, T Oda and WJ Weber and H Tanigawa, COMPUTATIONAL MATERIALS SCIENCE, 111, 54-63 (2016). (DOI: 10.1016/j.commatsci.2015.08.055) (abstract)
Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations, KM Bal and EC Neyts, CHEMICAL SCIENCE, 7, 5280-5286 (2016). (DOI: 10.1039/c6sc00498a) (abstract)
Role of Thermal History and Entanglement Related Thickness Selection in Polymer Crystallization, CF Luo and JU Sommertt, ACS MACRO LETTERS, 5, 35-39 (2016). (DOI: 10.1021/acsmacrolett.5b00668) (abstract)
Nanosecond homogeneous nucleation and crystal growth in shock- compressed SiO2, Y Shen and SB Jester and TT Qi and EJ Reed, NATURE MATERIALS, 15, 60-+ (2016). (DOI: 10.1038/NMAT4447) (abstract)
Torsional failure of water-filled carbon nanotubes, HF Ye and R Li and YG Zheng and ZQ Zhang and Z Zong and HW Zhang, INTERNATIONAL JOURNAL OF DAMAGE MECHANICS, 25, 87-97 (2016). (DOI: 10.1177/1056789515610397) (abstract)
Molecular dynamics study of the interactions of incident N or Ti atoms with the TiN(001) surface, ZH Xu and QR Zeng and L Yuan and Y Qin and MJ Chen and DB Shan, APPLIED SURFACE SCIENCE, 360, 946-952 (2016). (DOI: 10.1016/j.apsusc.2015.11.090) (abstract)
Conformational change of oil contaminants adhered onto crystalline alpha-alumina surface in aqueous solution, WK Xie and YZ Sun and HT Liu and HY Fu and YC Liang, APPLIED SURFACE SCIENCE, 360, 184-191 (2016). (DOI: 10.1016/j.apsusc.2015.10.168) (abstract)
Remarkable suppression of thermal conductivity by point defects in MoS2 nanoribbons, YC Wang and KW Zhang and GF Xie, APPLIED SURFACE SCIENCE, 360, 107-112 (2016). (DOI: 10.1016/j.apsusc.2015.10.235) (abstract)
Molecular dynamics simulations of nanoporous organosilicate glasses using Reactive Force Field (ReaxFF), JM Rimsza and L Deng and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 431, 103-111 (2016). (DOI: 10.1016/j.jnoncrysol.2015.04.031) (abstract)
Solutions for Clamped Adhesively Bonded Single Lap Joint With Movement of Support End and Its Application to a Carbon Nanotube Junction in Tension, QT Luo and LY Tong, JOURNAL OF ADHESION, 92, 349-379 (2016). (DOI: 10.1080/00218464.2015.1035781) (abstract)
A modified molecular structural mechanics model for the buckling analysis of single layer graphene sheet, RD Firouz-Abadi and H Moshrefzadeh-Sany and H Mohammadkhani and M Sarmadi, SOLID STATE COMMUNICATIONS, 225, 12-16 (2016). (DOI: 10.1016/j.ssc.2015.10.009) (abstract)
Heat conduction in coaxial nanocables of Au nanowire core and carbon nanotube shell: A molecular dynamics simulation, L Cui and YH Feng and JJ Tang and P Tan and XX Zhang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 99, 64-70 (2016). (DOI: 10.1016/j.ijthermalsci.2015.08.004) (abstract)
Adhesion Limits and Design Criteria for Nanorelays, KL Lin and GLW Cross and P Gleeson and JP de Silva and A Levander and JA Munoz and C Pawashe and A Potie and P Theofanis and JJ Boland and KJ Kuhn, IEEE TRANSACTIONS ON ELECTRON DEVICES, 63, 465-470 (2016). (DOI: 10.1109/TED.2015.2496155) (abstract)
High Rake Angle Orthogonal Machining of Highly Ordered Pyrolytic Graphite Parallel to the Basal Plane, B Jayasena and S Subbiah and CD Reddy, JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING-TRANSACTIONS OF THE ASME, 138, 011010 (2016). (DOI: 10.1115/1.4030756) (abstract)
Multi-scale simulation of degradation of polymer coatings: Thermo- mechanical simulations, H Makki and KNS Adema and EAJF Peters and J Laven and LGJ van der Ven and RATM van Benthem and G de With, POLYMER DEGRADATION AND STABILITY, 123, 1-12 (2016). (DOI: 10.1016/j.polymdegradstab.2015.11.005) (abstract)
Atomistic simulation of a superionic transition in UO2, MA Korneva and SV Starikov, PHYSICS OF THE SOLID STATE, 58, 177-182 (2016). (DOI: 10.1134/S1063783416010194) (abstract)
Indentation Tests Reveal Geometry-Regulated Stiffening of Nanotube Junctions, S Ozden and Y Yang and CS Tiwary and S Bhowmick and S Asif and ES Penev and BI Yakobson and PM Ajayan, NANO LETTERS, 16, 232-236 (2016). (DOI: 10.1021/acs.nanolett.5b03607) (abstract)
Atomic simulations of Fe/Ni multilayer nanocomposites on the radiation damage resistance, FD Chen and XB Tang and YH Yang and H Huang and J Liu and H Li and D Chen, JOURNAL OF NUCLEAR MATERIALS, 468, 164-170 (2016). (DOI: 10.1016/j.jnucmat.2015.11.028) (abstract)
The effect of vacancies on melting properties of tantalum via molecular dynamics simulations, CM Liu and C Xu and Y Cheng and XR Chen and LC Cai, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 122 (2016). (DOI: 10.1007/s00339-015-9550-0) (abstract)
Critical assessment of hydrogen effects on the slip transmission across grain boundaries in alpha-Fe, I Adlakha and KN Solanki, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 472, 20150617 (2016). (DOI: 10.1098/rspa.2015.0617) (abstract)
Materiomics for Oral Disease Diagnostics and Personal Health Monitoring: Designer Biomaterials for the Next Generation Biomarkers, WJ Zhang and ML Wang and S Khalili and SW Cranford, OMICS-A JOURNAL OF INTEGRATIVE BIOLOGY, 20, 12-29 (2016). (DOI: 10.1089/omi.2015.0144) (abstract)
Mechanical instability and nucleation in a Lennard-Jones fcc crystal at limiting stretching, VG Baidakov and AO Tipeev, CHEMICAL PHYSICS LETTERS, 643, 6-9 (2016). (DOI: 10.1016/j.cplett.2015.10.079) (abstract)
Uniaxial Extension of Surfactant Micelles: Counterion Mediated Chain Stiffening and a Mechanism of Rupture by Flow-Induced Energy Redistribution, S Dhakal and R Sureshkumar, ACS MACRO LETTERS, 5, 108-111 (2016). (DOI: 10.1021/acsmacrolett.5b00761) (abstract)
Molecular Modeling Combined with Advanced Chemistry for the Rational Design of Efficient Graphene Dispersing Agents, KD Papadimitriou and EN Skountzos and SS Gkermpoura and I Polyzos and VG Mavrantzas and C Galiotis and C Tsitsilianis, ACS MACRO LETTERS, 5, 24-29 (2016). (DOI: 10.1021/acsmacrolett.5b00755) (abstract)
Non-random walk diffusion enhances the sink strength of semicoherent interfaces, A Vattre and T Jourdan and H Ding and MC Marinica and MJ Demkowicz, NATURE COMMUNICATIONS, 7, 10424 (2016). (DOI: 10.1038/ncomms10424) (abstract)
Toughness and strength of nanocrystalline graphene, A Shekhawat and RO Ritchie, NATURE COMMUNICATIONS, 7, 10546 (2016). (DOI: 10.1038/ncomms10546) (abstract)
An excellent candidate for largely reducing interfacial thermal resistance: a nano-confined mass graded interface, YG Zhou and XL Zhang and M Hu, NANOSCALE, 8, 1994-2002 (2016). (DOI: 10.1039/c5nr06855j) (abstract)
Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling, S Naserifar and S Zybin and CC Ye and WA Goddard, JOURNAL OF MATERIALS CHEMISTRY A, 4, 1264-1276 (2016). (DOI: 10.1039/c5ta06426k) (abstract)
Thermalized Drude Oscillators with the LAMMPS Molecular Dynamics Simulator, A Dequidt and J Devemy and AAH Padua, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 56, 260-268 (2016). (DOI: 10.1021/acs.jcim.5b00612) (abstract)
Dynamics of a disc in a nematic liquid crystal, A Antipova and C Denniston, SOFT MATTER, 12, 1279-1294 (2016). (DOI: 10.1039/c5sm02333e) (abstract)
Excess vibrational density of states and the brittle to ductile transition in crystalline and amorphous solids, JS Babu and C Mondal and S Sengupta and S Karmakar, SOFT MATTER, 12, 1210-1218 (2016). (DOI: 10.1039/c5sm02200b) (abstract)
Optimizing packing fraction in granular media composed of overlapping spheres, LK Roth and HM Jaeger, SOFT MATTER, 12, 1107-1115 (2016). (DOI: 10.1039/c5sm02335a) (abstract)
Molecular dynamics simulation study of boron-nitride nanotubes as a drug carrier: from encapsulation to releasing, S Roosta and SJ Nikkhah and M Sabzali and SM Hashemianzadeh, RSC ADVANCES, 6, 9344-9351 (2016). (DOI: 10.1039/c5ra22945f) (abstract)
On the elastic properties of single-walled carbon nanotubes/poly(ethylene oxide) nanocomposites using molecular dynamics simulations, S Rouhi and Y Alizadeh and R Ansari, JOURNAL OF MOLECULAR MODELING, 22, 41 (2016). (DOI: 10.1007/s00894-015-2889-5) (abstract)
Adsorption of metal atoms at a buckled graphene grain boundary using model potentials, EE Helgee and A Isacsson, AIP ADVANCES, 6, 015210 (2016). (DOI: 10.1063/1.4940754) (abstract)
Wetting behaviour and contact angles anisotropy of nematic nanodroplets on flat surfaces, D Vanzo and M Ricci and R Berardi and C Zannoni, SOFT MATTER, 12, 1610-1620 (2016). (DOI: 10.1039/c5sm02179k) (abstract)
Phase separation of comb polymer nanocomposite melts, QZ Xu and YC Feng and L Chen, SOFT MATTER, 12, 1385-1400 (2016). (DOI: 10.1039/c5sm02223a) (abstract)
CFD-DEM simulation of fluid suspended particle response behaviour subject to transverse acoustic standing fields, M Dabic and DA Deglon and CJ Meyer, PROGRESS IN COMPUTATIONAL FLUID DYNAMICS, 16, 1-13 (2016). (abstract)
Tetragonality and the distribution of carbon atoms in the Fe-C martensite: Molecular-dynamics simulation, PV Chirkov and AA Mirzoev and DA Mirzaev, PHYSICS OF METALS AND METALLOGRAPHY, 117, 34-41 (2016). (DOI: 10.1134/S0031918X1601004X) (abstract)
Core-Corona Micelles Formed by Self-Assembly of Random Copolymer and Homopolymer Mixtures: Dissipative Particle Dynamics Simulations, ML Chen and M Sun and XY Liu, JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY, 37, 625-632 (2016). (DOI: 10.1080/01932691.2014.1003562) (abstract)
A robust and reproducible procedure for cross-linking thermoset polymers using molecular simulation, B Demir and TR Walsh, SOFT MATTER, 12, 2453-2464 (2016). (DOI: 10.1039/c5sm02788h) (abstract)
Effect of backbone chemistry on hybridization thermodynamics of oligonucleic acids: a coarse-grained molecular dynamics simulation study, AF Ghobadi and A Jayaraman, SOFT MATTER, 12, 2276-2287 (2016). (DOI: 10.1039/c5sm02868j) (abstract)
Dissipative Particle Dynamics Simulations on the Self-Assembly of New Segmented Random-Block Copolymers in Selective Solvents, ML Chen and M Sun and XY Liu, JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY, 37, 900-907 (2016). (DOI: 10.1080/01932691.2015.1073596) (abstract)
Impact of mechanical deformation on guest diffusion in zeolitic imidazolate frameworks, B Zheng and LL Wang and JC Hui and LF Du and HL Du and M Zhu, DALTON TRANSACTIONS, 45, 4346-4351 (2016). (DOI: 10.1039/c5dt03861h) (abstract)
Destruction and recovery of a nanorod conductive network in polymer nanocomposites via molecular dynamics simulation, YY Gao and DP Cao and YP Wu and J Liu and LQ Zhang, SOFT MATTER, 12, 3074-3083 (2016). (DOI: 10.1039/c5sm02803e) (abstract)
Wetting and cavitation pathways on nanodecorated surfaces, M Amabili and E Lisi and A Giacomello and CM Casciola, SOFT MATTER, 12, 3046-3055 (2016). (DOI: 10.1039/c5sm02794b) (abstract)
Carbon Displacement-Induced Single Carbon Atomic Chain Formation and its Effects on Sliding of SiC Fibers in SiC/graphene/SiC Composite, JB Wallace and D Chen and L Shao, MATERIALS RESEARCH LETTERS, 4, 55-61 (2016). (DOI: 10.1080/21663831.2015.1091794) (abstract)
Varying the microphase separation patterns of alkaline polymer electrolytes, C Chen and J Pan and JJ Han and Y Wang and L Zhu and MA Hickner and L Zhuang, JOURNAL OF MATERIALS CHEMISTRY A, 4, 4071-4081 (2016). (DOI: 10.1039/c5ta09438k) (abstract)
A peridynamic approach for the simulation of calcium silicate hydrate nanoindentation, JJ Zhao and Q Zhang and D Huang and F Shen, ADVANCES IN CEMENT RESEARCH, 28, 84-91 (2016). (DOI: 10.1680/adcr.15.00018) (abstract)
Molecular dynamics simulation studies on the plastic behaviors of an iron nanowire under torsion, C Qiao and YL Zhou and XL Cai and WY Yu and BJ Du and HY Wang and SY Wang and Y Jia, RSC ADVANCES, 6, 28792-28800 (2016). (DOI: 10.1039/c6ra06125g) (abstract)
Catalytic activity and thermal stability of horseradish peroxidase encapsulated in self-assembled organic nanotubes, Q Lu and Y Kim and N Bassim and N Raman and GE Collins, ANALYST, 141, 2191-2198 (2016). (DOI: 10.1039/c5an02655e) (abstract)
Reversible wrinkles of monolayer graphene on a polymer substrate: toward stretchable and flexible electronics, Y Li, SOFT MATTER, 12, 3202-3213 (2016). (DOI: 10.1039/c6sm00108d) (abstract)
Heterogeneous character of supercritical water at 400 degrees C and different densities unveiled by simulation, N Metatla and F Lafond and JP Jay-Gerin and A Soldera, RSC ADVANCES, 6, 30484-30487 (2016). (DOI: 10.1039/c5ra25067f) (abstract)
Molecular dynamics study on the mechanical response and failure behaviour of graphene: performance enhancement via 5-7-7-5 defects, G Rajasekaran and A Parashar, RSC ADVANCES, 6, 26361-26373 (2016). (DOI: 10.1039/c6ra01762b) (abstract)
Proteins in solution: Fractal surfaces in solutions, R Tscheliessnig and L Pusztai, CONDENSED MATTER PHYSICS, 19, 13803 (2016). (DOI: 10.5488/CMP.19.13803) (abstract)
Influence of material stretchability on the equilibrium shape of a Mobius band, DM Kleiman and DF Hinz and Y Takato and E Fried, SOFT MATTER, 12, 3750-3759 (2016). (DOI: 10.1039/c5sm02188j) (abstract)
Molecular dynamics simulation of the structural, elastic, and thermal properties of pyrochlores, LY Dong and YH Li and R Devanathan and F Gao, RSC ADVANCES, 6, 41410-41419 (2016). (DOI: 10.1039/c6ra04779c) (abstract)
Drop formation and coalescence of liquid Au on nano carbon substrate, L Wang and XY Li and XY Zhou and YF Li and H Li, RSC ADVANCES, 6, 41053-41059 (2016). (DOI: 10.1039/c6ra04684c) (abstract)
Exploring the hydrated microstructure and molecular mobility in blend polyelectrolyte membranes by quantum mechanics and molecular dynamics simulations, G Bahlakeh and MM Hasani-Sadrabadi and KI Jacob, RSC ADVANCES, 6, 35517-35526 (2016). (DOI: 10.1039/c6ra05513c) (abstract)
Tailoring the structure of polymer networks with iniferter-mediated photo-growth, A Singh and O Kuksenok and JA Johnson and AC Balazs, POLYMER CHEMISTRY, 7, 2955-2964 (2016). (DOI: 10.1039/c6py00325g) (abstract)
Improving low-energy boron/nitrogen ion implantation in graphene by ion bombardment at oblique angles, ZT Bai and L Zhang and L Liu, NANOSCALE, 8, 8761-8772 (2016). (DOI: 10.1039/c6nr00983b) (abstract)
Misoriented grain boundaries vicinal to the (111) < 1(1)over-bar0 > twin in nickel Part I: thermodynamics & temperature-dependent structure, CJ O'Brien and DL Medlin and SM Foiles, PHILOSOPHICAL MAGAZINE, 96, 1285-1304 (2016). (DOI: 10.1080/14786435.2016.1161862) (abstract)
A locally preferred structure characterises all dynamical regimes of a supercooled liquid, R Soklaski and V Tran and Z Nussinov and KF Kelton and L Yang, PHILOSOPHICAL MAGAZINE, 96, 1212-1227 (2016). (DOI: 10.1080/14786435.2016.1158427) (abstract)
Kinetic trapping through coalescence and the formation of patterned Ag- Cu nanoparticles, P Grammatikopoulos and J Kioseoglou and A Galea and J Vernieres and M Benelmekki and RE Diaz and M Sowwan, NANOSCALE, 8, 9780-9790 (2016). (DOI: 10.1039/c5nr08256k) (abstract)
Dewetting dynamics of a gold film on graphene: implications for nanoparticle formation, S Namsani and JK Singh, FARADAY DISCUSSIONS, 186, 153-170 (2016). (DOI: 10.1039/c5fd00118h) (abstract)
Nanovoid formation and mechanics: a comparison of poly(dicyclopentadiene) and epoxy networks from molecular dynamics simulations, RM Elder and DB Knorr and JW Andzelm and JL Lenhart and TW Sirk, SOFT MATTER, 12, 4418-4434 (2016). (DOI: 10.1039/c6sm00691d) (abstract)
A generalized Read-Shockley model and large scale simulations for the energy and structure of graphene grain boundaries, A Shekhawat and C Ophus and RO Ritchie, RSC ADVANCES, 6, 44489-44497 (2016). (DOI: 10.1039/c6ra07584c) (abstract)
Interaction of run-in edge dislocations with twist grain boundaries in Al-a molecular dynamics study, S Chandra and NN Kumar and MK Samal and VM Chavan and RJ Patel, PHILOSOPHICAL MAGAZINE, 96, 1809-1831 (2016). (DOI: 10.1080/14786435.2016.1178860) (abstract)
Structural Characterization of FeO-SiO2-V2O3 Slags Using Molecular Dynamics Simulations and FT-IR Spectroscopy, Z Zhang and B Xie and W Zhou and J Diao and HY Li, ISIJ INTERNATIONAL, 56, 828-834 (2016). (DOI: 10.2355/isijinternational.ISIJINT-2015-600) (abstract)
Effect of Acetyl Group on Mechanical Properties of Chitin/Chitosan Nanocrystal: A Molecular Dynamics, JH Cui and ZC Yu and D Lau, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 17, 61 (2016). (DOI: 10.3390/ijms17010061) (abstract)
Self-organization of hydrophobic-capped triblock copolymers with a polyelectrolyte midblock: a coarse-grained molecular dynamics simulation study, M Ghelichi and NT Qazvini, SOFT MATTER, 12, 4611-4620 (2016). (DOI: 10.1039/c6sm00414h) (abstract)
A molecular dynamics simulation of nanoscale convective heat transfer with the effect of axial heat conduction, YW Gu and S Ge and M Chen, MOLECULAR PHYSICS, 114, 1922-1930 (2016). (DOI: 10.1080/00268976.2016.1168884) (abstract)
Discrete-Element bonded-particle Sea Ice model DESIgn, version 1.3a-model description and implementation, A Herman, GEOSCIENTIFIC MODEL DEVELOPMENT, 9, 1219-1241 (2016). (DOI: 10.5194/gmd-9-1219-2016) (abstract)
Controlling nanoflake motion using stiffness gradients on hexagonal boron nitride, M Becton and XQ Wang, RSC ADVANCES, 6, 51205-51210 (2016). (DOI: 10.1039/c6ra04535a) (abstract)
Structural evolution of TiAl during rapid solidification processing revealed by molecular dynamics simulations, PT Li and YQ Yang and W Zhang and X Luo and N Jin and G Liu, RSC ADVANCES, 6, 54763-54767 (2016). (DOI: 10.1039/c6ra08810d) (abstract)
Heterogeneous nucleation of Al melt in symmetrical or asymmetrical confined nanoslits, XY Zhou and SD Liu and L Wang and YF Li and WK Wu and YR Duan and H Li, NANOSCALE, 8, 12339-12346 (2016). (DOI: 10.1039/c6nr00360e) (abstract)
Simulating the pitch sensitivity of twisted nematics of patchy rods, S Ruzicka and HH Wensink, SOFT MATTER, 12, 5205-5213 (2016). (DOI: 10.1039/c6sm00727a) (abstract)
Polymer globule with fractal properties caused by intramolecular nanostructuring and spatial constrains, AA Glagoleva and VV Vasilevskaya and AR Khokhlov, SOFT MATTER, 12, 5138-5145 (2016). (DOI: 10.1039/c6sm00747c) (abstract)
Alteration of intermolecular interactions between units of asphaltene dimers exposed to an amide-enriched modifier, M Mousavi and F Pahlavan and D Oldham and T Abdollahi and EH Fini, RSC ADVANCES, 6, 53477-53492 (2016). (DOI: 10.1039/c6ra07506a) (abstract)
Molecular dynamics study of structural damage in amorphous silica induced by swift heavy-ion radiation, JS Zhen and Q Yang and YH Yan and XW Jiang and SA Yan and W Chen and XQ Guo, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 171, 340-349 (2016). (DOI: 10.1080/10420150.2016.1194413) (abstract)
Energy barriers and mechanisms in solid-solid polymorphic transitions exhibiting cooperative motion, JA van den Ende and B Ensing and HM Cuppen, CRYSTENGCOMM, 18, 4420-4430 (2016). (DOI: 10.1039/c5ce02550h) (abstract)
The Deformation Mechanisms in Process of Crack Propagation for Alpha Titanium with Compounding Microdefects, Y Sheng and XG Zeng, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2016, 2156936 (2016). (DOI: 10.1155/2016/2156936) (abstract)
Filler reinforcement in cross-linked elastomer nanocomposites: insights from fully atomistic molecular dynamics simulation, AS Pavlov and PG Khalatur, SOFT MATTER, 12, 5402-5419 (2016). (DOI: 10.1039/c6sm00543h) (abstract)
Stages of melting of graphene model in two-dimensional space, VV Hoang and LTC Tuyen and TQ Dong, PHILOSOPHICAL MAGAZINE, 96, 1993-2008 (2016). (DOI: 10.1080/14786435.2016.1185183) (abstract)
Multiscale Materials Modeling in an Industrial Environment, H Weiss and P Deglmann and PJ in't Veld and M Cetinkaya and E Schreiner, ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 7, 7, 65-86 (2016). (DOI: 10.1146/annurev- chembioeng-080615-033615 chembioeng-080615-033615) (abstract)
Energetically favoured defects in dense packings of particles on spherical surfaces, S Paquay and H Kusumaatmaja and DJ Wales and R Zandi and P van der Schoot, SOFT MATTER, 12, 5708-5717 (2016). (DOI: 10.1039/c6sm00489j) (abstract)
Random alloy fluctuations and structural inhomogeneities in c-plane InxGa1-xN quantum wells: theory of ground and excited electron and hole states, DSP Tanner and MA Caro and EP O'Reilly and S Schulz, RSC ADVANCES, 6, 64513-64530 (2016). (DOI: 10.1039/c6ra07540a) (abstract)
Molecular dynamics simulation of Al-SiO2 sandwich nanostructure melting and low-temperature energetic reaction behavior, JP Zhang and YB Si and C Leng and BC Yang, RSC ADVANCES, 6, 59313-59318 (2016). (DOI: 10.1039/c6ra09570d) (abstract)
Interface-dependent nanoscale friction of copper bicrystals: tilt versus twist, JJ Zhang and ZF Wang and YD Yan and T Sun, RSC ADVANCES, 6, 59206-59217 (2016). (DOI: 10.1039/c6ra10879b) (abstract)
Correlation between vacancy formation and sigma 3 grain boundary structures in nickel from atomistic simulations, A Hallil and A Metsue and J Bouhattate and X Feaugas, PHILOSOPHICAL MAGAZINE, 96, 2088-2114 (2016). (DOI: 10.1080/14786435.2016.1189616) (abstract)
Decoration of gold nanoparticles with cysteine in solution: reactive molecular dynamics simulations, S Monti and V Carravetta and H Agren, NANOSCALE, 8, 12929-12938 (2016). (DOI: 10.1039/c6nr03181a) (abstract)
Mechanical properties of armchair silicene nanoribbons with edge cracks: a molecular dynamics study, XB Yuan and GC Lin and YS Wang, MOLECULAR SIMULATION, 42, 1157-1164 (2016). (DOI: 10.1080/08927022.2016.1148266) (abstract)
Particle-directed assembly of semiflexible polymer chains, M McGovern and KD Dorfman and DC Morse, SOFT MATTER, 12, 6214-6222 (2016). (DOI: 10.1039/c6sm00785f) (abstract)
Plastic deformation behaviour of layer-grained silver polycrystalline from atomistic simulation, L Yuan and P Jing and DB Shan and B Guo, PHILOSOPHICAL MAGAZINE, 96, 2397-2411 (2016). (DOI: 10.1080/14786435.2016.1201220) (abstract)
ANALYSIS OF PRESSURE BEHAVIOR IN A TEMPERATURE CONTROLLED MOLECULAR DYNAMIC FLOW, HR Najafi and SMH Karimian, JOURNAL OF THEORETICAL AND APPLIED MECHANICS, 54, 881-892 (2016). (DOI: 10.15632/jtam- pl.54.3.881) (abstract)
Molecular investigation of oil-water separation using PVDF polymer by molecular dynamic simulation, M Darvishi and M Foroutan, RSC ADVANCES, 6, 74124-74134 (2016). (DOI: 10.1039/c6ra11834h) (abstract)
Thermodynamic calculations of oxygen self-diffusion in mixed-oxide nuclear fuels, DC Parfitt and MWD Cooper and MJD Rushton and SRG Christopoulos and ME Fitzpatricka and A Chroneos, RSC ADVANCES, 6, 74018-74027 (2016). (DOI: 10.1039/c6ra14424a) (abstract)
Interactions of Pt nanoparticles with molecular components in polymer electrolyte membrane fuel cells: multi-scale modeling approach, GF Brunello and JH Lee and SG Lee and JI Choi and D Harvey and SS Jang, RSC ADVANCES, 6, 69670-69676 (2016). (DOI: 10.1039/c6ra09274h) (abstract)
Atomistic simulations of electrochemical metallization cells: mechanisms of ultra-fast resistance switching in nanoscale devices, N Onofrio and D Guzman and A Strachan, NANOSCALE, 8, 14037-14047 (2016). (DOI: 10.1039/c6nr01335j) (abstract)
Tuning the thermal conductivity of methylammonium lead halide by the molecular substructure, C Caddeo and C Melis and MI Saba and A Filippetti and L Colombo and A Mattoni, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 24318-24324 (2016). (DOI: 10.1039/c6cp04246e) (abstract)
Tunable thermal transport and mechanical properties of graphyne heterojunctions, SW Wang and YB Si and JY Yuan and BC Yang and HY Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 24210-24218 (2016). (DOI: 10.1039/c6cp02927b) (abstract)
Deformation twinning-mediated pseudoelasticity in metal-graphene nanolayered membrane, R Rezaei and C Deng and H Tavakoli-Anbaran and M Shariati, PHILOSOPHICAL MAGAZINE LETTERS, 96, 322-329 (2016). (DOI: 10.1080/09500839.2016.1216195) (abstract)
Dissipative particle dynamics simulations of water droplet flows in a submicron parallel-plate channel for different temperature and surface- wetting conditions, T Yamada and EO Johansson and B Sunden and JL Yuan, NUMERICAL HEAT TRANSFER PART A-APPLICATIONS, 70, 595-612 (2016). (DOI: 10.1080/10407782.2016.1193344) (abstract)
Thermal conductivity of graphene with defects induced by electron beam irradiation, H Malekpour and P Ramnani and S Srinivasan and G Balasubramanian and DL Nika and A Mulchandani and RK Lake and AA Balandin, NANOSCALE, 8, 14608-14616 (2016). (DOI: 10.1039/c6nr03470e) (abstract)
Effects of grain boundary structure on lithium transport in graphite, CM Shumeyko and EB Webb and GJ Tucker, MOLECULAR SIMULATION, 42, 1356-1363 (2016). (DOI: 10.1080/08927022.2015.1114179) (abstract)
Molecule Dynamics Study on Heat Transfer at Gas-Nanoparticle Interface, ZichunYang and GH Su and B Chen, CMC-COMPUTERS MATERIALS & CONTINUA, 51, 43-62 (2016). (abstract)
Mechanical properties of graphene oxide: A molecular dynamics study, AR Khoei and MS Khorrami, FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 24, 594-603 (2016). (DOI: 10.1080/1536383X.2016.1208180) (abstract)
Simulating Nuclear and Electronic Quantum Effects in Enzymes, L Wang and CM Isborn and TE Markland, COMPUTATIONAL APPROACHES FOR STUDYING ENZYME MECHANISM, PT A, 577, 389-418 (2016). (DOI: 10.1016/bs.mie.2016.05.047) (abstract)
Torsional stiffness determines aggregate structure in sheared colloidal rod suspensions, JT Stimatze and DA Egolf and JS Urbach, SOFT MATTER, 12, 7764-7771 (2016). (DOI: 10.1039/c6sm01427e) (abstract)
Molecular dynamics study of colloidal quasicrystals, HG Schoberth and H Emmerich and M Holzinger and M Dulle and S Forster and T Gruhn, SOFT MATTER, 12, 7644-7654 (2016). (DOI: 10.1039/c6sm01454b) (abstract)
Multiscale simulations of PS-SiO2 nanocomposites: from melt to glassy state, IG Mathioudakis and GG Vogiatzis and C Tzoumanekas and DN Theodorou, SOFT MATTER, 12, 7585-7605 (2016). (DOI: 10.1039/c6sm01536k) (abstract)
Immobilization of Au nanoparticles on graphite tunnels through nanocapillarity, JA de la Rosa-Abad and GJ Soldano and SJ Mejia-Rosales and MM Mariscal, RSC ADVANCES, 6, 77195-77200 (2016). (DOI: 10.1039/c6ra16231b) (abstract)
Synthesis and porous h-BN 3D architectures for effective humidity and gas sensors, C Gautam and CS Tiwary and LD Machado and S Jose and S Ozden and S Biradar and DS Galvao and RK Sonker and BC Yadav and R Vajtai and PM Ajayan, RSC ADVANCES, 6, 87888-87896 (2016). (DOI: 10.1039/c6ra18833h) (abstract)
Molecular Dynamics Study of Gas-Surface Interactions in a Force-Driven Flow of Argon through a Rectangular Nanochannel, KK Kammara and G Malaikannan and R Kumar, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 20, 121-136 (2016). (DOI: 10.1080/15567265.2016.1215364) (abstract)
Effect of hydrogen coverage on the buckling of penta-graphene by molecular dynamics simulation, S Ebrahimi, MOLECULAR SIMULATION, 42, 1485-1489 (2016). (DOI: 10.1080/08927022.2016.1205191) (abstract)
Abnormal polymer transport in crowded attractive micropost arrays, W Chien and YL Chen, SOFT MATTER, 12, 7969-7976 (2016). (DOI: 10.1039/c6sm01488g) (abstract)
How does the entropy of ternary polymer-solvent-cosolvent mixtures depend on the molar solvent fraction?, E Voyiatzis and MC Bohm, RSC ADVANCES, 6, 97018-97021 (2016). (DOI: 10.1039/c6ra23340f) (abstract)
Effect of water film on the plastic deformation of monocrystalline copper, JQ Shi and YA Zhang and K Sun and L Fang, RSC ADVANCES, 6, 96824-96831 (2016). (DOI: 10.1039/c6ra17126e) (abstract)
Reaction pathway analysis for shuffle-set 60 degrees perfect dislocation in Si, J Yang and A Hatano and S Izumi and S Sakai, PHILOSOPHICAL MAGAZINE, 96, 2902-2918 (2016). (DOI: 10.1080/14786435.2016.1219783) (abstract)
Nanoindentation studies of Zr50Cu50 metallic glass thin film nanocomposites via molecular dynamics simulations, A Kumar and P Gupta and N Yedla, METALLURGICAL RESEARCH & TECHNOLOGY, 113, UNSP 602 (2016). (DOI: 10.1051/metal/2016034) (abstract)
FLUCTUATING HYDRODYNAMICS METHODS FOR DYNAMIC COARSE-GRAINED IMPLICIT- SOLVENT SIMULATIONS IN LAMMPS, Y Wang and JK Sigurdsson and PJ Atzberger, SIAM JOURNAL ON SCIENTIFIC COMPUTING, 38, S62-S77 (2016). (DOI: 10.1137/15M1026390) (abstract)
Enhanced supercapacitor performance of a 3D architecture tailored using atomically thin rGO-MoS2 2D sheets, SP Jose and CS Tiwary and S Kosolwattana and P Raghavan and LD Machado and C Gautam and T Prasankumar and J Joyner and S Ozden and DS Galvao and PM Ajayan, RSC ADVANCES, 6, 93384-93393 (2016). (DOI: 10.1039/c6ra20960b) (abstract)
MOLECULAR DYNAMICS SIMULATIONS OF VISCOSITY IN CONFINED LUBRICANT FILM, C Pirghie and AC Pirghie, JOURNAL OF THE BALKAN TRIBOLOGICAL ASSOCIATION, 22, 2008-2020 (2016). (abstract)
Effects of intermolecular interactions on the stability of carbon nanotube-gold nanoparticle conjugates in solution, L Konczak and J Narkiewicz-Michalek and G Pastorin and T Panczyk, INTERNATIONAL JOURNAL OF NANOMEDICINE, 11, 5837-5849 (2016). (DOI: 10.2147/IJN.S117858) (abstract)
Investigation of oxygen self-diffusion in PuO2 by combining molecular dynamics with thermodynamic calculations, V Saltas and A Chroneos and MWD Cooper and ME Fitzpatrick and F Vallianatos, RSC ADVANCES, 6, 103641-103649 (2016). (DOI: 10.1039/c6ra24575g) (abstract)
Deformation and failure mechanisms of nanoscale cellular structures of metallic glasses, JC Zhang and C Chen and QX Pei and Q Wan and WX Zhang and ZD Sha, RSC ADVANCES, 6, 100899-100907 (2016). (DOI: 10.1039/c6ra22483k) (abstract)
Sub-amorphous thermal conductivity in amorphous heterogeneous nanocomposites, J Moon and AJ Minnich, RSC ADVANCES, 6, 105154-105160 (2016). (DOI: 10.1039/c6ra24053d) (abstract)
Geometrical constraint on stacking of polycyclic aromatic hydrocarbon molecules encapsulated in a single-walled carbon nanotube, K Mouri and K Shintani, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 31043-31053 (2016). (DOI: 10.1039/c6cp05841h) (abstract)
A molecular dynamics study of the effect of helium clusters on grain boundary migration in bcc iron, AT Wicaksono and M Militzer and CW Sinclair, PHILOSOPHICAL MAGAZINE, 96, 3746-3774 (2016). (DOI: 10.1080/14786435.2016.1240376) (abstract)
Self-healing phenomena of graphene: potential and applications, K VijayaSekhar and S Debroy and VPK Miriyala and SG Acharyya and A Acharyya, OPEN PHYSICS, 14, 364-370 (2016). (DOI: 10.1515/phys-2016-0040) (abstract)
Molecular dynamics simulation of water permeation through the Nafion membrane, ZZ Li and L Chen and WQ Tao, NUMERICAL HEAT TRANSFER PART A-APPLICATIONS, 70, 1232-1241 (2016). (DOI: 10.1080/10407782.2016.1230424) (abstract)
Molecular dynamics simulation of fluid properties by the streamwise oscillation of the solid wall, MM Shan and HJ Dong and F Deng and HP Zhang and XQ Lu, MOLECULAR SIMULATION, 42, 1535-1540 (2016). (DOI: 10.1080/08927022.2016.1221070) (abstract)
Mechanical behaviour of bio-inspired brittle-matrix nanocomposites under different strain rates using molecular dynamics, S Mathiazhagan and S Anup, MOLECULAR SIMULATION, 42, 1490-1501 (2016). (DOI: 10.1080/08927022.2016.1205192) (abstract)
Molecular Dynamics Modeling of the Conductivity of Lithiated Nafion Containing Nonaqueous Solvents, S Burlatsky and RM Darling and D Novikov and VV Atrazhev and VI Sultanov and TY Astakhova and L Su and F Brushett, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 163, A2232-A2239 (2016). (DOI: 10.1149/2.0461610jes) (abstract)
Molecular Dynamics Simulation of Nanoindentation of Cu/Au Thin Films at Different Temperatures, QB Li and C Huang and YP Liang and T Fu and TF Peng, JOURNAL OF NANOMATERIALS, 2016, 9265948 (2016). (DOI: 10.1155/2016/9265948) (abstract)
Effect of electrostatic incitation on the wetting mode of a nano-drop over a pillar-arrayed surface, AM Miqdad and S Datta and AK Das and PK Das, RSC ADVANCES, 6, 110127-110133 (2016). (DOI: 10.1039/c6ra20574g) (abstract)
Simulation study and experiment verification of the creep mechanism of a nickel-based single crystal superalloy obtained from microstructural evolution, JG Yu and SM Zhang and QX Zhang and R Liu and MK Tang and XW Li, RSC ADVANCES, 6, 107748-107758 (2016). (DOI: 10.1039/c6ra19982h) (abstract)
A ReaxFF force field for sodium intrusion in graphitic cathodes, E Hjertenaes and AQ Nguyen and H Koch, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 31431-31440 (2016). (DOI: 10.1039/c6cp06774c) (abstract)
Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport, MB Goldey and D Reid and J de Pablo and G Galli, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 31388-31399 (2016). (DOI: 10.1039/c6cp04999k) (abstract)
Design of polymer conjugated 3-helix micelles as nanocarriers with tunable shapes, D Ma and EP DeBenedictis and R Lund and S Keten, NANOSCALE, 8, 19334-19342 (2016). (DOI: 10.1039/c6nr07125b) (abstract)
Interlayer thermal conductance within a phosphorene and graphene bilayer, Y Hong and JC Zhang and XC Zeng, NANOSCALE, 8, 19211-19218 (2016). (DOI: 10.1039/c6nr07977f) (abstract)
Nanoscale thermal cloaking in graphene via chemical functionalization, ZQ Ye and BY Cao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 32952-32961 (2016). (DOI: 10.1039/c6cp07098a) (abstract)
Na2CoSiO4 as a cathode material for sodium-ion batteries: structure, electrochemistry and diffusion pathways, JC Treacher and SM Wood and MS Islam and E Kendrick, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 32744-32752 (2016). (DOI: 10.1039/c6cp06777h) (abstract)
Simulations of graphitic nanoparticles at air-water interfaces, G Yiapanis and AJ Makarucha and JS Baldauf and MT Downton, NANOSCALE, 8, 19620-19628 (2016). (DOI: 10.1039/c6nr06475b) (abstract)
Chain conformation-dependent thermal conductivity of amorphous polymer blends: the impact of inter- and intra-chain interactions, XF Wei and T Zhang and TF Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 32146-32154 (2016). (DOI: 10.1039/c6cp06643g) (abstract)
Atomistics of the lithiation of oxidized silicon (SiOx) nanowires in reactive molecular dynamics simulations, H Jung and BC Yeo and KR Lee and SS Han, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 32078-32086 (2016). (DOI: 10.1039/c6cp06158c) (abstract)
Influence of twist boundary on deformation behaviour of < 100 > BCC Fe nanowires, G Sainath and BK Choudhary, PHILOSOPHICAL MAGAZINE LETTERS, 96, 469-476 (2016). (DOI: 10.1080/09500839.2016.1257870) (abstract)
Molecular insights into structural properties around the threshold of gas hydrate formation, H Erfan-Niya and S Izadkhah, PETROLEUM SCIENCE AND TECHNOLOGY, 34, 1964-1971 (2016). (DOI: 10.1080/10916466.2016.1235047) (abstract)
Molecular dynamics simulation of a LixMn2O4 spinel cathode material in Li-ion batteries, A Asadi and SF Aghamiri and MR Talaie, RSC ADVANCES, 6, 115354-115363 (2016). (DOI: 10.1039/c6ra13878k) (abstract)
A variational approach to nucleation simulation, PM Piaggi and O Valsson and M Parrinello, FARADAY DISCUSSIONS, 195, 557-568 (2016). (DOI: 10.1039/c6fd00127k) (abstract)
Controlling the electrical conductive network formation of polymer nanocomposites via polymer functionalization, YY Gao and YP Wu and J Liu and LQ Zhang, SOFT MATTER, 12, 9738-9748 (2016). (DOI: 10.1039/c6sm02201d) (abstract)
Impact of solvent granularity and layering on tracer hydrodynamics in confinement, JA Bollinger and J Carmer and A Jain and TM Truskett, SOFT MATTER, 12, 9561-9574 (2016). (DOI: 10.1039/c6sm02093c) (abstract)
Universality in consolidation of colloidal gels, S Roy and MS Tirumkudulu, SOFT MATTER, 12, 9402-9406 (2016). (DOI: 10.1039/c6sm02175a) (abstract)
DISCOVERING NEW MATERIALS VIA A PRIORI CRYSTAL STRUCTURE PREDICTION, E Zurek, REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 29, 29, 274-326 (2016). (abstract)
Revealing the Inherent Structure of Fe100-XZrX from Radial Distribution Function Using Molecular Dynamics, A Shrivastava and M Khandpekar and DS Gowtam and VP Deshmukh, ADVANCED SCIENCE LETTERS, 21, 2783-2785 (2015). (DOI: 10.1166/asl.2015.6364) (abstract)
Macroscopic Properties of Hypercrosslinked Polystyrene Networks: An Atomistic and Coarse-Grained Molecular Dynamics Simulation, MK Glagolev and AA Lazutin and VV Vasilevskaya, MACROMOLECULAR SYMPOSIA, 348, 14-24 (2015). (DOI: 10.1002/masy.201400148) (abstract)
MECHANICAL PROPERTIES OF A CU(46)ZR(54) BULK METALLIC GLASS WITH EMBEDDED CRYSTALLINE NANO PARTICLES, AA Manelli and F Ardiani and CA Careglio and EM Bringa, PROCEEDINGS OF THE 1ST PAN-AMERICAN CONGRESS ON COMPUTATIONAL MECHANICS AND XI ARGENTINE CONGRESS ON COMPUTATIONAL MECHANICS, 166-176 (2015). (abstract)
ATOMISTIC STUDY OF THE MECHANICAL PROPERTIES OF A SINTERED BULK METALLIC GLASS (NANOGLASS), F Ardiani and AA Manelli and CJ Ruestes and CA Careglio and EM Bringa, PROCEEDINGS OF THE 1ST PAN-AMERICAN CONGRESS ON COMPUTATIONAL MECHANICS AND XI ARGENTINE CONGRESS ON COMPUTATIONAL MECHANICS, 156-165 (2015). (abstract)
Structural and Dynamical Properties of Nanographene Molecular Wires: a Molecular Dynamics Study, OG Ziogos and DN Theodorou, 2015 IEEE 15TH INTERNATIONAL CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO), 817-820 (2015). (abstract)
Optimal Scheduling of In-situ Analysis for Large-scale Scientific Simulations, P Malakar and V Vishwanath and T Munson and C Knight and M Hereld and S Leyffer and ME Papka, PROCEEDINGS OF SC15: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (2015). (DOI: 10.1145/2807591.2807656) (abstract)
Understanding the Propagation of Transient Errors in HPC Applications, RA Ashraf and R Gioiosa and G Kestor and RF DeMara and CY Cher and P Bose, PROCEEDINGS OF SC15: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (2015). (DOI: 10.1145/2807591.2807670) (abstract)
Thermo-Mechanical Effects in Majorana Type Quantum Devices, AWJ Gielen and FV Mackenzie, 2015 16TH INTERNATIONAL CONFERENCE ON THERMAL, MECHANICAL AND MULTI-PHYSICS SIMULATION AND EXPERIMENTS IN MICROELECTRONICS AND MICROSYSTEMS (EUROSIME) (2015). (abstract)
E-Biothon: an Experimental Platform for BioInformatics, M Dayde and B Depardon and A Franc and JF Gibrat and R Guilllier and Y Karami and F Sutter and B Taddese and M Chabbert and S Therond, TENTH INTERNATIONAL CONFERENCE ON COMPUTER SCIENCE AND INFORMATION TECHNOLOGIES REVISED SELECTED PAPERS CSIT-2015, 1-4 (2015). (abstract)
Atomistic Simulation of the Melting Behavior of the Au-Ag Nanoparticles with Core-Shell Structure, V Borysiuk and I Lyashenko, 2015 IEEE 35TH INTERNATIONAL CONFERENCE ON ELECTRONICS AND NANOTECHNOLOGY (ELNANO), 155-157 (2015). (abstract)
GPU Accelerated Molecular Dynamics with Method of Heterogeneous Load Balancing, T Udagawa and M Sekijima, 2015 IEEE 29TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM WORKSHOPS, 1008-1013 (2015). (DOI: 10.1109/IPDPSW.2015.41) (abstract)
Improving Batch Scheduling on Blue Gene/Q by Relaxing 5D Torus Network Allocation Constraints, Z Zhou and X Yang and ZL Lan and P Rich and W Tang and V Morozov and N Desai, 2015 IEEE 29TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM (IPDPS), 439-448 (2015). (DOI: 10.1109/IPDPS.2015.110) (abstract)
A Parallel Algorithm for Electrostatic Interactions Based on Wolf Method Charge-neutral Condition and Modified Cell-linked List Method, M Kim and K Choe and G Go and M Che, 2015 5TH INTERNATIONAL CONFERENCE ON INFORMATION SCIENCE AND TECHNOLOGY (ICIST), 218-223 (2015). (abstract)
USING DELAUNAY TRIANGULATIONS TO INVESTIGATE THE EFFECT OF INTERPARTICLE FRICTION ON CRITICAL-STATE DEM SIMULATIONS, KJ Hanley and X Huang and C O'Sullivan, PARTICLE-BASED METHODS IV-FUNDAMENTALS AND APPLICATIONS, 890-899 (2015). (abstract)
A MOLECULAR DYNAMICS STUDY ON THE EFFECTS OF WALL FLUID INTERACTION STRENGTH AND FLUID DENSITY ON THERMAL RESISTANCE OF GRAPHENE/ARGON INTERFACE, A Amani and SMH Karimian and M Seyednia, PARTICLE-BASED METHODS IV-FUNDAMENTALS AND APPLICATIONS, 755-766 (2015). (abstract)
Molecular Dynamics Study of the Strength of Laser Sintered Iron Nanoparticles, Y Zhang and LM Wu and H El-Mounayri and K Brand and J Zhang, 43RD NORTH AMERICAN MANUFACTURING RESEARCH CONFERENCE, NAMRC 43, 1, 296-307 (2015). (DOI: 10.1016/j.promfg.2015.031) (abstract)
Formation of Multiply Twinned Nanoparticles of Pure (AI, Cu, Ni) Metals During Crystallization: Results of Molecular Dynamics Simulation, AS Prokhoda, 2015 INTERNATIONAL YOUNG SCIENTISTS FORUM ON APPLIED PHYSICS (YSF) (2015). (abstract)
Mechanical properties of homogeneous and heterogeneous layered 2D materials, RM Elder and MR Neupane and TL Chantawansri, 2015 INTERNATIONAL CONFERENCE ON SIMULATION OF SEMICONDUCTOR PROCESSES AND DEVICES (SISPAD), 471-473 (2015). (abstract)
Modeling Parallel Molecular Simulations on Amazon EC2, XQ Xu and G Dunham and XH Zhao and D Chiu and J Xu, 2015 INTERNATIONAL CONFERENCE ON CLOUD COMPUTING AND BIG DATA (CCBD), 97-100 (2015). (DOI: 10.1109/CCBD.2015.50) (abstract)
Algorithm Level Fault Tolerance for Molecular Dynamic Applications, JQ Liu and G Agrawal, 2015 IEEE 22ND INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING (HIPC), 406-415 (2015). (DOI: 10.1109/HiPC.2015.53) (abstract)
Adaptive Runtime Filtering: Reducing Trace Size and Bias in Event-based Performance Analysis, J Stolle and M Wagner and J Doleschal and F Schmitt and H Brunst, 2015 IEEE 18TH INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE AND ENGINEERING (CSE), 262-269 (2015). (DOI: 10.1109/CSE.2015.43) (abstract)
Application Modeling for Scalable Simulation of Massively Parallel Systems, E Anger and S Yalamanchili and D Dechev and G Hendry and J Wilke, 2015 IEEE 17TH INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING AND COMMUNICATIONS, 2015 IEEE 7TH INTERNATIONAL SYMPOSIUM ON CYBERSPACE SAFETY AND SECURITY, AND 2015 IEEE 12TH INTERNATIONAL CONFERENCE ON EMBEDDED SOFTWARE AND SYSTEMS (ICESS), 238-247 (2015). (DOI: 10.1109/HPCC-CSS-ICESS.2015.286 CSS-ICESS.2015.286) (abstract)
Application Support for Virtual GPGPUs in Grid Infrastructures, J Walsh and J Dukes, 2015 IEEE 11TH INTERNATIONAL CONFERENCE ON E-SCIENCE, 67-77 (2015). (DOI: 10.1109/eScience.2015.45) (abstract)
Science Gateway for Distributed Multiscale Course Management in e-Science and e-Learning - Use Case for Study and Investigation of Functionalized Nanomaterials, Y Gordienko and S Stirenko and O Gatsenko and L Bekenov, 2015 8TH INTERNATIONAL CONVENTION ON INFORMATION AND COMMUNICATION TECHNOLOGY, ELECTRONICS AND MICROELECTRONICS (MIPRO), 178-183 (2015). (abstract)
Phonon Interference and Energy Transport in Nonlinear Lattices with Resonance Defects, YA Kosevich and HX Han and LG Potyomina and AN Darinskii and S Volz, QUODONS IN MICA: NONLINEAR LOCALIZED TRAVELLING EXCITATIONS IN CRYSTALS, 221, 247-263 (2015). (DOI: 10.1007/978-3-319-21045-2_10) (abstract)
Moving Discrete Breathers in 2D and 3D Crystals, SV Dmitriev and AA Kistanov and VI Dubinko, QUODONS IN MICA: NONLINEAR LOCALIZED TRAVELLING EXCITATIONS IN CRYSTALS, 221, 205-227 (2015). (DOI: 10.1007/978-3-319-21045-2_8) (abstract)
SOLUBILITY OF OXYGEN IN LITHIUM-AIR BATTERY ELECTROLYTES: A MOLECULAR DYNAMICS STUDY, A Deshpande and P Dutta and S Banerjee, ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2014, VOL 6A, V06AT07A036 (2015). (abstract)
On the Elastic Constants of Single Walled Carbon Nanotubes, MM Zaeri and S Ziaei-Rad and AR Shahidi, 5TH INTERNATIONAL BIENNIAL CONFERENCE ON ULTRAFINE GRAINED AND NANOSTRUCTURED MATERIALS, UFGNSM15, 11, 666-671 (2015). (DOI: 10.1016/j.mspro.2015.11.021) (abstract)
Towards an Engineering Methodology for Multi-Model Scientific Simulations, A Margara and M Pezze and IV Pivkin and M Santoro, 2015 IEEE/ACM 1ST INTERNATIONAL WORKSHOP ON SOFTWARE ENGINEERING FOR HIGH PERFORMANCE COMPUTING IN SCIENCE (SE4HPCS), 51-55 (2015). (DOI: 10.1109/SE4HPCS.2015.15) (abstract)
Large-Scale Co-Visualization for LAMMPS using vl3, S Rizzi and M Hereld and J Insley and ME Papka and T Uram and V Vishwanath, 2015 IEEE 5TH SYMPOSIUM ON LARGE DATA ANALYSIS AND VISUALIZATION (LDAV), 141-142 (2015). (abstract)
Thermal Conductivity of Bi2Te3 Nanowires and Nanotubes, S Li and N Stein and D Lacroix and K Termentzidis, 2015 21ST INTERNATIONAL WORKSHOP ON THERMAL INVESTIGATIONS OF ICS AND SYSTEMS (THERMINIC) (2015). (abstract)
Molecular Dynamics Thermal Conductivity Computation of a Quantum Cascade Laser Diode, K Horne and T Antoni and S Volz, 2015 21ST INTERNATIONAL WORKSHOP ON THERMAL INVESTIGATIONS OF ICS AND SYSTEMS (THERMINIC) (2015). (abstract)
Modeling of Elastic Energy Relaxation in Coaxial InAs-GaAs Nanowire Heterostructures, AN Karpov and NL Shwartz, 2015 16TH INTERNATIONAL CONFERENCE OF YOUNG SPECIALISTS ON MICRO/NANOTECHNOLOGIES AND ELECTRON DEVICES, 93-96 (2015). (abstract)
STATISTICAL NANOMECHANICS OF ICE AND EFFECT OF EMBEDDED CARBON DIOXIDE, SW Cranford, PROCEEDINGS OF THE ASME 34TH INTERNATIONAL CONFERENCE ON OCEAN, OFFSHORE AND ARCTIC ENGINEERING, 2015, VOL 8, V008T07A017 (2015). (abstract)
AN ADAPTIVE COUPLING MOLECULAR DYNAMICS-SMOOTHED MOLECULAR DYNAMICS (MD-SMD) METHOD FOR NANOMECHANICS, NF He and Y Liu and X Zhang, M2D2015: PROCEEDINGS OF THE 6TH INTERNATIONAL CONFERENCE ON MECHANICS AND MATERIALS IN DESIGN, 2151-2152 (2015). (abstract)
C-S-H across Length Scales: From Nano to Micron, MJA Qomi and E Masoero and M Bauchy and FJ Ulm and E Del Gado and RJM Pellenq, CONCREEP 10: MECHANICS AND PHYSICS OF CREEP, SHRINKAGE, AND DURABILITY OF CONCRETE AND CONCRETE STRUCTURES, 39-48 (2015). (abstract)
Generalized ensemble method applied to study systems with strong first order transitions, E Malolepsza and J Kim and T Keyes, XXVI IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS (CCP2014), 640, 012003 (2015). (DOI: 10.1088/1742-6596/640/1/012003) (abstract)
Investigation of Salts Behavior at Liquid-Liquid Interfaces, NP Khiabani and A Bahramian and M Soltani and P Pourafshary and K Sarikhani and P Chen and MR Ejtehadi, INTERDISCIPLINARY TOPICS IN APPLIED MATHEMATICS, MODELING AND COMPUTATIONAL SCIENCE, 117, 265-270 (2015). (DOI: 10.1007/978-3-319-12307-3_38) (abstract)
LATTICE THERMAL CONDUCTIVITY OF FE-CR ALLOYS WITH < 001 > TILT BOUNDARIES: AN ATOMISTIC STUDY, L Shabib and M Abu-Shams and MR Khan, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2014, VOL 9, UNSP V009T12A088 (2015). (abstract)
TIME RESOLVED LASER INDUCED INCANDESCENCE FOR SIZING AEROSOLIZED IRON NANOPARTICLES, TA Sipkens and NR Singh and KJ Daun and N Bizmark and M Ioannidis and JT Titantah and M Karttunen, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2014, VOL 8B, UNSP V08BT10A051 (2015). (abstract)
TEMPERATURE-DEPENDENT ADSORPTION OF ARGON ON GOLD: A MOLECULAR DYNAMICS STUDY, SR Easter and CH Baker and PM Norris, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2014, VOL 8B, UNSP V08BT10A067 (2015). (abstract)
ATOMISTIC-CONTINUUM HYBRID SIMULATION OF HEAT TRANSFER BETWEEN ARGON FLOW AND COPPER PLATES, YJ Mao and YW Zhang and CL Chen, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2014, VOL 8A, UNSP V08AT10A021 (2015). (abstract)
THE MODULATION OF INTERFACIAL THERMAL RESISTANCE IN GRAPHITE, CH Liu and ZY Wei and WY Chen and JK Yang and YF Chen, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2014, VOL 8A, UNSP V08AT10A006 (2015). (abstract)
PREDICTING PHONON TRANSPORT IN TWO-DIMENSIONAL BORON NITRIDE-GRAPHENE SUPERLATTICES, C da Silva and J Sborz and DA Romero and CH Amon, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2014, VOL 8A, UNSP V08AT10A004 (2015). (abstract)
MOLECULAR DYNAMICS SIMULATION OF MECHANICAL INTERFACE BEHAVIOR OF COPPER AND SINGLE WALLED CARBON NANOTUBE BUNDLES, I Awad and L Ladani, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2014, VOL 10, UNSP V010T13A068 (2015). (abstract)
A Computational Approach for Linking Molecular Dynamics to Finite Element Simulation of Polymer Chains in Polyethylene Fibers, SC Chowdhury and J Staniszewski and EM Martz and RH Ganesh and S Sockalingam and BZ Haque and TA Bogetti and JW Gillespie, PROCEEDINGS OF THE AMERICAN SOCIETY FOR COMPOSITES: THIRTIETH TECHNICAL CONFERENCE, 2513-2527 (2015). (abstract)
Effect of Cross-Linker Length on Epon 828 Resin Properties Using Molecular Dynamics Simulation, SC Chowdhury and RM Elder and TW Sirk and BZ Haque and JW Andzelm and JW Gillespie, PROCEEDINGS OF THE AMERICAN SOCIETY FOR COMPOSITES: THIRTIETH TECHNICAL CONFERENCE, 2500-2512 (2015). (abstract)
Fracture of Carbon Nanotube - Amorphous Carbon Composites: Molecular Modeling, BD Jensen and KE Wise and GM Odegard, PROCEEDINGS OF THE AMERICAN SOCIETY FOR COMPOSITES: THIRTIETH TECHNICAL CONFERENCE, 2248-2263 (2015). (abstract)
Partially Reacted Substructures Method for Thermoset Epoxies Studied Using Molecular Dynamics Simulations, C Jang and M Sharifi and GR Palmese and CF Abrams, PROCEEDINGS OF THE AMERICAN SOCIETY FOR COMPOSITES: THIRTIETH TECHNICAL CONFERENCE, 1735-1743 (2015). (abstract)
Mechanical Properties of Graphene Nanoplatelet/Carbon Fiber/Epoxy Hybrid Composites: Multiscale Modeling and Experiments, CM Hadden and DR Klimek-McDonald and EJ Pineda and JA King and AM Reichanadter and I Miskioglu and S Gowtham and GM Odegard, PROCEEDINGS OF THE AMERICAN SOCIETY FOR COMPOSITES: THIRTIETH TECHNICAL CONFERENCE, 1226-1241 (2015). (abstract)
From MPI to OpenSHMEM: Porting LAMMPS, CY Tang and A Bouteiller and T Herault and MG Venkata and G Bosilca, OPENSHMEM AND RELATED TECHNOLOGIES: EXPERIENCES, IMPLEMENTATIONS, AND TECHNOLOGIES, OPENSHMEM 2015, 9397, 121-137 (2015). (DOI: 10.1007/978-3-319-26428-8_8) (abstract)
ATOMISTIC SIMULATIONS OF TWIN BOUNDARIES FACETING IN HCP MATERIALS, A Ostapovets, METAL 2015: 24TH INTERNATIONAL CONFERENCE ON METALLURGY AND MATERIALS, 1605-1609 (2015). (abstract)
Canaries in a Coal Mine: Using Application-Level Checkpoints to Detect Memory Failures, PM Widener and KB Ferreira and S Levy and N Fabian, EURO-PAR 2015: PARALLEL PROCESSING WORKSHOPS, 9523, 669-681 (2015). (DOI: 10.1007/978-3-319-27308-2_54) (abstract)
Identifying Optimization Opportunities Within Kernel Execution in GPU Codes, R Lim and A Malony and B Norris and N Chaimov, EURO-PAR 2015: PARALLEL PROCESSING WORKSHOPS, 9523, 185-196 (2015). (DOI: 10.1007/978-3-319-27308-2_16) (abstract)
A Molecular Dynamics Study for Stability of Thin Water Films on Nanostructured Surfaces, LY Sun and J Zhou, PROCEEDINGS OF THE ASME 13TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS, AND MINICHANNELS, 2015, V001T04A002 (2015). (abstract)
THERMAL CONDUCTIVITY OF PHONON MODES IN GRAPHENE NANORIBBON AT LOCALIZED HIGH HEATING, T Zolotoukhina, INTERNATIONAL TECHNICAL CONFERENCE AND EXHIBITION ON PACKAGING AND INTEGRATION OF ELECTRONIC AND PHOTONIC MICROSYSTEMS, 2015, VOL 3, V003T04A003 (2015). (abstract)
THE PREDICTION OF THE THERMAL CONDUCTIVITY OF GALLIUM ARSENIDE: A MOLECULAR DYNAMICS STUDY, F Saiz and CH Amon, INTERNATIONAL TECHNICAL CONFERENCE AND EXHIBITION ON PACKAGING AND INTEGRATION OF ELECTRONIC AND PHOTONIC MICROSYSTEMS, 2015, VOL 2, V002T06A002 (2015). (abstract)
Mitigation of Tin Whisker Growth by Dopant Addition, L Meinshausen and S Banerjee and I Dutta and B Majumdar, INTERNATIONAL TECHNICAL CONFERENCE AND EXHIBITION ON PACKAGING AND INTEGRATION OF ELECTRONIC AND PHOTONIC MICROSYSTEMS, 2015, VOL 2, V002T02A021 (2015). (abstract)
Molecular-Dynamics Study of Amorphous SiO2 Relaxation, IM Fadhilah and Y Rosandi, 5TH INTERNATIONAL CONFERENCE ON MATHEMATICS AND NATURAL SCIENCES (ICMNS 2014), 1677, 080013 (2015). (DOI: 10.1063/1.4930744) (abstract)
Molecular Dynamics Simulation of Coarse-Grain Model of Silicon Functionalized Graphene, ZX Hui and XL Liu, 2015 4TH INTERNATIONAL CONFERENCE ON MECHANICS AND CONTROL ENGINEERING (ICMCE 2015), 35, 01003 (2015). (DOI: 10.1051/matecconf/20153501003) (abstract)
Coaxial Nanocable Composed by Imogolite and Carbon Nanotubes, M Ramirez and RI Gonzalez and F Munoz and JA Valdivia and J Rogan and M Kiwi, INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015), 1702, 050005 (2015). (DOI: 10.1063/1.4938787) (abstract)
Application of bi-Helmholtz Nonlocal Elasticity and Molecular Simulations to the Dynamical Response of Carbon Nanotubes, CC Koutsoumaris and GG Vogiatzis and DN Theodorou and GJ Tsamasphyros, INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015), 1702, 190011 (2015). (DOI: 10.1063/1.4938978) (abstract)
Effect of Hydrogen on Dimensional Changes of Zirconium and the Influence of Alloying Elements: First-Principles and Classical Simulations of Point Defects, Dislocation Loops, and Hydrides, M Christensen and W Wolf and C Freeman and E Wimmer and RB Adamson and L Hallstadius and P Cantonwine and EV Mader, ZIRCONIUM IN THE NUCLEAR INDUSTRY, 1543, 55-92 (2015). (DOI: 10.1520/STP154320120170) (abstract)
Reactive molecular dynamics simulations of Cyclotrimethylenetrinitramine (RDX): effects of electrical fields, F Chen, PROCEEDINGS OF THE 2015 INTERNATIONAL FORUM ON ENERGY, ENVIRONMENT SCIENCE AND MATERIALS, 40, 127-132 (2015). (abstract)
Detection of yield point behavior by acoustic emission in thin films, X Wang and EKH Salje and X Ding and J Sun, MATERIALS TODAY-PROCEEDINGS, 2, 535-539 (2015). (DOI: 10.1016/j.matpr.2015.07.341) (abstract)
Superior Thermal Conductivity of Carbon Nanoscroll Based Thermal Interface Materials, Y Wang and YY Zhang, 2015 IEEE 65TH ELECTRONIC COMPONENTS AND TECHNOLOGY CONFERENCE (ECTC), 1234-1239 (2015). (abstract)
The atomistic simulation of pressure-induced phase transition in uranium mononitride, VI Tseplyaev and SV Starikov, XXX INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2015), 653, 012092 (2015). (DOI: 10.1088/1742-6596/653/1/012092) (abstract)
Propagation of shock waves and fracture in the Al-Cu compsite: Numberical simulation, VV Pogorelko and AE Mayer, XXX INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2015), 653, 012046 (2015). (DOI: 10.1088/1742-6596/653/1/012046) (abstract)
Shear strength of metals under uniaxial deformation and pure shear, FT Latypov and AE Mayer, XXX INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2015), 653, 012041 (2015). (DOI: 10.1088/1742-6596/653/1/012041) (abstract)
Temporal and spatial properties of ion solvation in simple liquids, AV Lankin and GE Norman and MA Orekhov, XXX INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2015), 653, 012155 (2015). (DOI: 10.1088/1742-6596/653/1/012155) (abstract)
Relaxation and transport properties of liquid n-triacontane, ND Kondratyuk and AV Lankin and GE Norman and VV Stegailov, XXX INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2015), 653, 012107 (2015). (DOI: 10.1088/1742-6596/653/1/012107) (abstract)
Viscosity calculations at molecular dynamics simulations, EM Kirova and GE Norman, XXX INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2015), 653, 012106 (2015). (DOI: 10.1088/1742-6596/653/1/012106) (abstract)
Quenching of liquid carbon under intensive heat transfer to the cold diamond substrate: Molecular-dynamic simulation, VS Dozhdikov and AY Basharin and PR Levashov, XXX INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2015), 653, 012091 (2015). (DOI: 10.1088/1742-6596/653/1/012091) (abstract)
Thermal conductivity and phonon scattering in severely bent carbon nanotubes and bi-layer graphene, JH Ma and YX Ni and T Dumitrica, MATERIALS TODAY-PROCEEDINGS, 2, 3819-3823 (2015). (DOI: 10.1016/j.matpr.2015.08.006) (abstract)
Mobility of Edge Dislocations in Stressed Iron Crystals During Irradiation, AV Korchuganov and KP Zolnikov and DS Kryzhevich and VM Chernov and SG Psakhie, INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2015, 1683, 020095 (2015). (DOI: 10.1063/1.4932785) (abstract)
Influence of Tool Shape on Lattice Rearrangement under Loading Conditions Reproducing Friction Stir Welding, IS Konovalenko and IS Konovalenko, INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2015, 1683, 020090 (2015). (DOI: 10.1063/1.4932780) (abstract)
Multiscale Modeling and Characterization of Stress-sensitive Mechanophore-embedded Nanocomposites, B Koo and E Nofen and A Chattopadhyay and L Dai, STRUCTURAL HEALTH MONITORING 2015: SYSTEM RELIABILITY FOR VERIFICATION AND IMPLEMENTATION, VOLS. 1 AND 2, 2227-2234 (2015). (abstract)
Molecular Dynamic Simulation of Surface Amorphization of NiTi under Dynamic Shock Peening, ZC Ren and C Ye and YL Dong, PROCEEDINGS OF THE ASME 10TH INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE, 2015, VOL 2, V002T01A003 (2015). (abstract)
NANOINDENTATION MODELS WITH REALISTIC AFM TIP GEOMETRIES, R Promyoo and H El-Mounayri and K Varahramyan, PROCEEDINGS OF THE ASME 10TH INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE, 2015, VOL 1, V001T02A038 (2015). (abstract)
A Scalable, Linear-Time Dynamic Cutoff Algorithm for Molecular Dynamics, P Springer and AE Ismail and P Bientinesi, HIGH PERFORMANCE COMPUTING, ISC HIGH PERFORMANCE 2015, 9137, 155-170 (2015). (DOI: 10.1007/978-3-319-20119-1_12) (abstract)
Effects of Quenched Disorder on Liquid Crystal: A Simulation of Rough Cylinder Confinement, Q Ji, ADVANCED PARALLEL PROCESSING TECHNOLOGIES, APPT 2015, 9231, 86-102 (2015). (DOI: 10.1007/978-3-319-23216-4_7) (abstract)
Implementation of Integral Viscoelastic Constitutive Models in OpenFOAM (R) Computational Library, MSB de Araujo and C Fernandes and LL Ferras and Z Tukovic and H Jasak and JM Nobrega, NOVEL TRENDS IN RHEOLOGY VI, 1662, 020005 (2015). (DOI: 10.1063/1.4918875) (abstract)
Ground-State Structures of Hafnium Clusters, WC Ng and TL Lim and TL Yoon, NATIONAL PHYSICS CONFERENCE 2014 (PERFIK 2014), 1657, 070003 (2015). (DOI: 10.1063/1.4915198) (abstract)
Molecular Dynamics Simulation of Annealed ZnO Surfaces, TK Min and TL Yoon and TL Lim, NATIONAL PHYSICS CONFERENCE 2014 (PERFIK 2014), 1657, 070006 (2015). (DOI: 10.1063/1.4915201) (abstract)
Meniscus arrest dominated imbibition front roughening in porous media with elongated pores, H Rieger and C Thome and Z Sadjadi, STATPHYS- KOLKATA VIII, 638, 012007 (2015). (DOI: 10.1088/1742-6596/638/1/012007) (abstract)
Homogeneous and Heterogeneous Crystallization of Charged Colloidal Particles, K Kratzer and D Roehm and A Arnold, HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING'14: TRANSACTIONS OF THE HIGH PERFORMANCE COMPUTING CENTER, STUTTGART (HLRS) 2014, 31-45 (2015). (DOI: 10.1007/978-3-319-10810-0_3) (abstract)
Atomistic simulations of the effect of helium clusters on grain boundary mobility in iron, AT Wicaksono and M Militzer and CW Sinclair, 36TH RISO INTERNATIONAL SYMPOSIUM ON MATERIALS SCIENCE, 89, 012048 (2015). (DOI: 10.1088/1757-899X/89/1/012048) (abstract)
Grain boundary motion and grain rotation in aluminum bicrystals: recent experiments and simulations, DA Molodov and LA Barrales-Mora and JE Brandenburg, 36TH RISO INTERNATIONAL SYMPOSIUM ON MATERIALS SCIENCE, 89, 012008 (2015). (DOI: 10.1088/1757-899X/89/1/012008) (abstract)
Effect of temperature and thickness of graphene on the hydrogen storage properties, H Jie and CH Wong, ENERGY HARVESTING AND STORAGE: MATERIALS, DEVICES, AND APPLICATIONS VI, 9493, 94930A (2015). (DOI: 10.1117/12.2176170) (abstract)
Investigations on the Mechanical Behavior of Nanowires with Twin Boundaries by Atomistic Simulations, X Tian, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF NUMERICAL ANALYSIS AND APPLIED MATHEMATICS 2014 (ICNAAM-2014), 1648, 490010 (2015). (DOI: 10.1063/1.4912693) (abstract)
Molecular Dynamics Simulation on the Influence of Quartz Substrate Temperature on Low Energy Argon Ion Bombardment Model in Dry Etching Process, AHA Manap and K Mohamed, INTERNATIONAL CONFERENCE ON MATHEMATICS, ENGINEERING AND INDUSTRIAL APPLICATIONS 2014 (ICOMEIA 2014), 1660, 070028 (2015). (DOI: 10.1063/1.4915746) (abstract)
Optoelectronic Properties of Graphene on Silicon Substrate: Effect of Defects in Graphene, B Javvaji and M Ajmalghan and DR Mahapatra and MR Rahman and GM Hegde, PHYSICS AND SIMULATION OF OPTOELECTRONIC DEVICES XXIII, 9357, 93571X (2015). (DOI: 10.1117/12.2084796) (abstract)
Inhomogeneity of PAGs in a hybrid-type EUV resist system studied by molecular-dynamics simulations for EUV lithography, M Toriumi and T Itani, ADVANCES IN PATTERNING MATERIALS AND PROCESSES XXXII, 9425, 942508 (2015). (DOI: 10.1117/12.2085691) (abstract)
Mechanical and structure studies of Zr50Cu50 glass matrix composites during nano-indentation-a molecular dynamics study, A Kumar and N Yedla, 4TH NATIONAL CONFERENCE ON PROCESSING AND CHARACTERIZATION OF MATERIALS, 75, 012020 (2015). (DOI: 10.1088/1757-899X/75/1/012020) (abstract)
Combining a reactive potential with a harmonic approximation for molecular dynamics simulation of failure: construction of a reduced potential, IG Tejada and L Brochard and G Stoltz and F Legoll and T Lelievre and E Cances, 3RD INTERNATIONAL CONFERENCE ON MATHEMATICAL MODELING IN PHYSICAL SCIENCES (IC-MSQUARE 2014), 574, 012041 (2015). (DOI: 10.1088/1742-6596/574/1/012041) (abstract)
Modeling contact formation between atomic-sized gold tips via molecular dynamics, W Dednam and C Sabater and MA Fernandez and C Untiedt and JJ Palacios and MJ Caturla, 3RD INTERNATIONAL CONFERENCE ON MATHEMATICAL MODELING IN PHYSICAL SCIENCES (IC-MSQUARE 2014), 574, 012045 (2015). (DOI: 10.1088/1742-6596/574/1/012045) (abstract)
Multi-scale model of the dynamic fracture of molten and solid metals, AE Mayer and PN Mayer and VS Krasnikov and DS Voronin, XXX INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2015), 653, 012093 (2015). (DOI: 10.1088/1742-6596/653/1/012093) (abstract)
Initial stage of fracture of aluminum with ideal and defect lattice, VS Krasnikov and AE Mayer, XXX INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2015), 653, 012094 (2015). (DOI: 10.1088/1742-6596/653/1/012094) (abstract)
Tailoring Thermal Conductivity of Ge/Si Core-Shell Nanowires, S Sarikurt and C Sevik and A Kinaci and JB Haskins and T Cagin, Proceedings of the TMS Middle East - Mediterranean Materials Congress on Energy and Infrastructure Systems (MEMA 2015), 433-440 (2015). (DOI: 10.1002/9781119090427.ch46) (abstract)
Novel Materials Solutions and Simulations for Nanoelectromechanical Switches, F Streller and GE Wabiszewski and DB Durham and F Yang and J Yang and YB Qi and DJ Srolovitz and AM Rappe and RW Carpick, PROCEEDINGS OF THE 2015 SIXTY-FIRST IEEE HOLM CONFERENCE ON ELECTRICAL CONTACTS (HOLM), 363-369 (2015). (abstract)
The In-Silico Lab-on-a-Chip: Petascale and High-Throughput Simulations of Microfluidics at Cell Resolution, D Rossinell and YH Tang and K Lykov and D Alexeev and M Bernaschi and P Hadjidoukas and M Bisson and W Joubert and C Conti and G Karniadakis and M Fatica and I Pivkin and P Koumoutsakos, PROCEEDINGS OF SC15: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (2015). (DOI: 10.1145/2807591.2807677) (abstract)
Molecular-dynamics simulations of carbon ordering in bcc Fe and its impact on martensite transition, PV Chirkov and AA Mirzoev and DA Mirzaev, MATERIALS TODAY-PROCEEDINGS, 2, 553-556 (2015). (DOI: 10.1016/j.matpr.2015.07.345) (abstract)
A Molecular Dynamic Study of Layered Hydroxide Induced Depletion of Mobile Anions within the Extracellular Medium, AA Tsukanov and SG Psakhie, INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2015, 1683, 020232 (2015). (DOI: 10.1063/1.4932922) (abstract)
Self-Rolling of an Aluminosilicate Sheet into a Single Walled Imogolite Nanotube: The Role of the Hydroxyl Arrangement, RI Gonzalez and R Ramirez and J Rogan and JA Valdivia and F Munoz and F Valencia and M Ramirez and M Kiwi, INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015), 1702, 050004 (2015). (DOI: 10.1063/1.4938786) (abstract)
Molecular Dynamics Simulations of Couette Flow, JA Martin and JR Meneghini and V Theofilis, INSTABILITY AND CONTROL OF MASSIVELY SEPARATED FLOWS, 107, 223-228 (2015). (DOI: 10.1007/978-3-319-06260-0_33) (abstract)
Micromechanics of seismic wave propagation in granular materials, J O'Donovan and S Hamlin and G Marketos and C O'Sullivan and E Ibraim and M Lings and DM Wood, Geomechanics from Micro to Macro, Vols I and II, 305-310 (2015). (abstract)
The influence of finer fraction and size-ratio on the micro-scale properties of dense bimodal materials, T Shire and C O'Sullivan and K Hanley, Geomechanics from Micro to Macro, Vols I and II, 231-236 (2015). (abstract)
Instability in granular materials - a micromechanical investigation, JCL Perez and CY Kwok and C O'Sullivan and KH Hanley and X Huang, Geomechanics from Micro to Macro, Vols I and II, 135-139 (2015). (abstract)
Investigation of Christensen's two-parameter failure criterion for brittle materials, KJ Hanley and C O'Sullivan and X Huang, Geomechanics from Micro to Macro, Vols I and II, 129-134 (2015). (abstract)
Advancing geomechanics using DEM, C O'Sullivan, Geomechanics from Micro to Macro, Vols I and II, 21-32 (2015). (abstract)
FEATURES OF INTERFACE FORMATION IN CRYSTALLITES UNDER MECHANICALLY ACTIVATED DIFFUSION. A MOLECULAR DYNAMICS STUDY., AY Nikonov and AI Dmitriev and IS Konovalenko and EA Kolubaev and SV Astafurov and SG Psakhie, COMPUTATIONAL PLASTICITY XIII: FUNDAMENTALS AND APPLICATIONS, 982-991 (2015). (abstract)
TWO LEVEL INVESTIGATION OF PLASTICITY DRIVEN GROWTH OF NANOVOIDS UNDER HIGH RATE TENSION OF ALUMINUM, VS Krasnikov and AE Mayer, COMPUTATIONAL PLASTICITY XIII: FUNDAMENTALS AND APPLICATIONS, 440-448 (2015). (abstract)
KINETICS BETWEEN SiO AND CH4 AT HIGH TEMPERATURE, K Tang and X Ma and S Andersson and H Dalaker, 6TH INTERNATIONAL SYMPOSIUM ON HIGH- TEMPERATURE METALLURGICAL PROCESSING, 349-356 (2015). (abstract)
Speedup Techniques for Molecular Dynamics Simulations of the Interaction of Acoustic Waves and Nanomaterials, HA Bennett and AC Zander and BS Cazzolato and DM Huang, 21ST INTERNATIONAL CONGRESS ON MODELLING AND SIMULATION (MODSIM2015), 655-661 (2015). (abstract)
GRAPHENE/NICKEL COMPOSITE NANOWIRES UNDER UNIAXIAL COMPRESSION: A MOLECULAR DYNAMICS SIMULATION STUDY, ZY Yang and J Sun and GP Lin, 20TH INTERNATIONAL CONFERENCE ON COMPOSITE MATERIALS (2015). (abstract)
INVESTIGATING INTERFACIAL THERMAL CONDUCTANCE OF GRAPHENE/EPDXY NANOCOMPOSITES, TY Wang and HY Lee and JL Tsai, 20TH INTERNATIONAL CONFERENCE ON COMPOSITE MATERIALS (2015). (abstract)
MOLECULAR DYNAMICS MODELING OF STRUCTURAL BATTERY COMPONENTS, O Verners and ACT van Duin and M Wagemaker and A Simone, 20TH INTERNATIONAL CONFERENCE ON COMPOSITE MATERIALS (2015). (abstract)
A MULTISCALE DAMAGE INITIATION MODEL FOR CNT-ENHANCED EPOXY POLYMERS, N Subramanian and B Koo and A Rai and A Chattopadhyay, 20TH INTERNATIONAL CONFERENCE ON COMPOSITE MATERIALS (2015). (abstract)
CURING OF EPOXY RESINS: A NANOSCALE VIEW, D Seveno and A Van Duin, 20TH INTERNATIONAL CONFERENCE ON COMPOSITE MATERIALS (2015). (abstract)
IMPLEMENTATION OF A MOLECULAR INTERPHASE MODEL WITHIN A MULTISCALE FRAMEWORK FOR POLYMER MATRIX COMPOSITES, JP Johnston and B Koo and N Subramanian and A Chattopadhyay, 20TH INTERNATIONAL CONFERENCE ON COMPOSITE MATERIALS (2015). (abstract)
MECHANICAL PROPERTIES OF GRAPHENE NANOPLATELET/CARBON FIBER/EPOXY HYBRID COMPOSITES: MULTISCALE MODELING AND EXPERIMENTS, CM Hadden and DR Klimek-McDonald and EJ Pineda and JA King and AM Reichanadter and I Miskioglu and S Gowtham and GM Odegard, 20TH INTERNATIONAL CONFERENCE ON COMPOSITE MATERIALS (2015). (abstract)
DEFECT EFFECTS ON GRAIN BOUNDARY STRENGTH IN FE: A MOLECULAR DYNAMICS SIMULATION, JY Shi and L Peng and MY Ye and JY Shi and F Gao, 2015 IEEE 26TH SYMPOSIUM ON FUSION ENGINEERING (SOFE) (2015). (abstract)
Ion-Induced Reactivity in Pyrene Clusters, M Gatchell and R Delaunay and S Maclot and T Chen and MH Stockett and A Domaracka and A Mery and L Adoui and H Zettergren and P Rousseau and H Cederquist and BA Huber, 17TH INTERNATIONAL CONFERENCE ON THE PHYSICS OF HIGHLY CHARGED IONS, 583, 012011 (2015). (DOI: 10.1088/1742-6596/583/1/012011) (abstract)
Thermoelectric Efficiency of Single-Molecule Junctions: Phase Diagram Constructed from First-Principles Calculations, I Amanatidis and JY Kao and LY Du and CW Pao and YC Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 28728-28736 (2015). (DOI: 10.1021/acs.jpcc.5b09221) (abstract)
Pathways through Equilibrated States with Coexisting Phases for Gas Hydrate Formation, E Malolepsza and T Keyes, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 15857-15865 (2015). (DOI: 10.1021/acs.jpcb.5b06832) (abstract)
Temperature inversion of the thermal polarization of water, J Armstrong and F Bresme, PHYSICAL REVIEW E, 92, 060103 (2015). (DOI: 10.1103/PhysRevE.92.060103) (abstract)
Chemo-physical analysis and molecular dynamics (MD) simulation of moisture susceptibility of nano hydrated lime modified asphalt mixtures, H Yao and QL Dai and ZP You, CONSTRUCTION AND BUILDING MATERIALS, 101, 536-547 (2015). (DOI: 10.1016/j.conbuildmat.2015.10.087) (abstract)
Accessing the free energy profile of a ring closure in a proline- catalyzed reaction using a reactive force field, PO Hubin and D Jacquemin and L Leherte and DP Vercauteren, THEORETICAL CHEMISTRY ACCOUNTS, 135, 16 (2015). (DOI: 10.1007/s00214-015-1792-6) (abstract)
Predictive energy landscapes for folding membrane protein assemblies, HH Truong and BL Kim and NP Schafer and PG Wolynes, JOURNAL OF CHEMICAL PHYSICS, 143, 243101 (2015). (DOI: 10.1063/1.4929598) (abstract)
The glass transition in cured epoxy thermosets: A comparative molecular dynamics study in coarse-grained and atomistic resolution, M Langeloth and T Sugii and MC Bohm and F Muller-Plathe, JOURNAL OF CHEMICAL PHYSICS, 143, 243158 (2015). (DOI: 10.1063/1.4937627) (abstract)
Coarse-grained molecular dynamics study of membrane fusion: Curvature effects on free energy barriers along the stalk mechanism, S Kawamoto and ML Klein and W Shinoda, JOURNAL OF CHEMICAL PHYSICS, 143, 243112 (2015). (DOI: 10.1063/1.4933087) (abstract)
Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids, NJH Dunn and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 143, 243148 (2015). (DOI: 10.1063/1.4937383) (abstract)
Entropic (de) stabilization of surface-bound peptides conjugated with polymers, SP Carmichael and MS Shell, JOURNAL OF CHEMICAL PHYSICS, 143, 243103 (2015). (DOI: 10.1063/1.4929592) (abstract)
Phonon wave-packet scattering and energy dissipation dynamics in carbon nanotube oscillators, MVD Prasad and B Bhattacharya, JOURNAL OF APPLIED PHYSICS, 118, 244906 (2015). (DOI: 10.1063/1.4939277) (abstract)
Communication: Modeling of concentration dependent water diffusivity in ionic solutions: Role of intermolecular charge transfer, Y Yao and ML Berkowitz and Y Kanai, JOURNAL OF CHEMICAL PHYSICS, 143, 241101 (2015). (DOI: 10.1063/1.4938083) (abstract)
Reduced strength and extent of dynamic heterogeneity in a strong glass former as compared to fragile glass formers, H Staley and E Flenner and G Szamel, JOURNAL OF CHEMICAL PHYSICS, 143, 244501 (2015). (DOI: 10.1063/1.4938082) (abstract)
Molecular dynamics simulations of cholesterol-rich membranes using a coarse-grained force field for cyclic alkanes, CM MacDermaid and HK Kashyap and RH DeVane and W Shinoda and JB Klauda and ML Klein and G Fiorin, JOURNAL OF CHEMICAL PHYSICS, 143 (2015). (DOI: 10.1063/1.4937153) (abstract)
Systematic hierarchical coarse-graining with the inverse Monte Carlo method, AP Lyubartsev and A Naome and DP Vercauteren and A Laaksonen, JOURNAL OF CHEMICAL PHYSICS, 143, 243120 (2015). (DOI: 10.1063/1.4934095) (abstract)
The multiscale coarse-graining method. XI. Accurate interactions based on the centers of charge of coarse-grained sites, Z Cao and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 143, 243116 (2015). (DOI: 10.1063/1.4933249) (abstract)
Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method, VR Ardham and G Deichmann and NFA van der Vegt and F Leroy, JOURNAL OF CHEMICAL PHYSICS, 143, 243135 (2015). (DOI: 10.1063/1.4936253) (abstract)
Non-singular antiplane fracture theory within nonlocal anisotropic elasticity, SM Mousavi and AM Korsunsky, MATERIALS & DESIGN, 88, 854-861 (2015). (DOI: 10.1016/j.matdes.2015.09.068) (abstract)
Sintering-Induced Phase Transformation of Nanoparticles: A Molecular Dynamics Study, Q Mao and YH Ren and KH Luo and SQ Li, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 28631-28639 (2015). (DOI: 10.1021/acs.jpcc.5b08625) (abstract)
Parametrizing Nonbonded Interactions from Wetting Experiments via the Work of Adhesion: Example of Water on Graphene Surfaces, F Leroy and SY Liu and JG Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 28470-28481 (2015). (DOI: 10.1021/acs.jpcc.5b10267) (abstract)
Anisotropic Thermal Transport in Organic Inorganic Hybrid Crystal beta- ZnTe(en)(0.5), X Qian and XK Gu and RG Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 28300-28308 (2015). (DOI: 10.1021/acs.jpcc.5b09527) (abstract)
Temperature and Loading-Dependent Diffusion of Light Hydrocarbons in ZIF-8 as Predicted Through Fully Flexible Molecular Simulations, RJ Verploegh and S Nair and DS Sholl, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137, 15760-15771 (2015). (DOI: 10.1021/jacs.5b08746) (abstract)
Surfactant-Mediated Polyelectrolyte Self-Assembly in a Polyelectrolyte- Surfactant Complex, M Goswami and JM Borreguero and PA Pincus and BG Sumpter, MACROMOLECULES, 48, 9050-9059 (2015). (DOI: 10.1021/acs.macromol.5b02145) (abstract)
Covalently Bonded Graphene-Carbon Nanotube Hybrid for High-Performance Thermal Interfaces, J Chen and JH Walther and P Koumoutsakos, ADVANCED FUNCTIONAL MATERIALS, 25, 7539-7545 (2015). (DOI: 10.1002/adfm.201501593) (abstract)
An atomic scale characterization of coupled grain boundary motion in silicon bicrystals, S Bringuier and VR Manga and K Runge and P Deymier and K Muralidharan, PHILOSOPHICAL MAGAZINE, 95, 4118-4129 (2015). (DOI: 10.1080/14786435.2015.1115904) (abstract)
Deformation due to migration of faceted {10(1)over-bar2} twin boundaries in magnesium and cobalt, A Ostapovets and J Bursik and R Groger, PHILOSOPHICAL MAGAZINE, 95, 4106-4117 (2015). (DOI: 10.1080/14786435.2015.1115134) (abstract)
Phonon Trapping in Pearl-Necklace-Shaped Silicon Nanowires, CY Miao and GA Tai and JX Zhou and WL Guo, SMALL, 11, 6411-6415 (2015). (DOI: 10.1002/smll.201501956) (abstract)
Effect of native oxide layers on copper thin-film tensile properties: A reactive molecular dynamics study, MD Skarlinski and DJ Quesnel, JOURNAL OF APPLIED PHYSICS, 118, 235306 (2015). (DOI: 10.1063/1.4938384) (abstract)
Atomic-Level Mechanisms of Nucleation of Pure Liquid Metals during Rapid Cooling, JJ Han and CP Wang and XJ Liu and Y Wang and ZK Liu and JZ Jiang, CHEMPHYSCHEM, 16, 3916-3927 (2015). (DOI: 10.1002/cphc.201500699) (abstract)
Melting curves and structural properties of tantalum from the modified-Z method, CM Liu and C Xu and Y Cheng and XR Chen and LC Cai, JOURNAL OF APPLIED PHYSICS, 118, 235901 (2015). (DOI: 10.1063/1.4937563) (abstract)
Thermal vibration characteristics of armchair boron-nitride nanotubes, A Chandra and PK Patra and B Bhattacharya, JOURNAL OF APPLIED PHYSICS, 118, 234503 (2015). (DOI: 10.1063/1.4937559) (abstract)
Anomalous heat conduction in asymmetric graphene Y junctions, CH Li and F Pan and CY Niu and WG Chen and Y Jia, PHYSICS LETTERS A, 379, 3136-3140 (2015). (DOI: 10.1016/j.physleta.2015.10.021) (abstract)
A Revisit to High Thermoelectric Performance of Single-layer MoS2, ZL Jin and QW Liao and HS Fang and ZC Liu and W Liu and ZD Ding and TF Luo and N Yang, SCIENTIFIC REPORTS, 5, 18342 (2015). (DOI: 10.1038/srep18342) (abstract)
Examining the Effects of Stiffness and Mass Difference on the Thermal Interface Conductance Between Lennard-Jones Solids, K Gordiz and A Henry, SCIENTIFIC REPORTS, 5, 18361 (2015). (DOI: 10.1038/srep18361) (abstract)
Mechanistic transition of heat conduction in two-dimensional solids: A study of silica bilayers, YL Wang and ZG Song and ZP Xu, PHYSICAL REVIEW B, 92, 245427 (2015). (DOI: 10.1103/PhysRevB.92.245427) (abstract)
AA-stacked bilayer square ice between graphene layers, MSF Mario and M Neek-Amal and FM Peeters, PHYSICAL REVIEW B, 92, 245428 (2015). (DOI: 10.1103/PhysRevB.92.245428) (abstract)
Molecular Modeling of Interfaces between Hole Transport and Active Layers in Flexible Organic Electronic Devices, R Bhowmik and RJ Berry and V Varshney and MF Durstock and BJ Leever, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 27909-27918 (2015). (DOI: 10.1021/acs.jpcc.5b09765) (abstract)
Investigating the glass transition temperature at the atom-level in select model polyamides: A molecular dynamics study, TL Chantawansri and IC Yeh and AJ Hsieh, POLYMER, 81, 50-61 (2015). (DOI: 10.1016/j.polymer.2015.09.069) (abstract)
Coupling between phonon-phonon and phonon-impurity scattering: A critical revisit of the spectral Matthiessen's rule, TL Feng and B Qiu and XL Ruan, PHYSICAL REVIEW B, 92, 235206 (2015). (DOI: 10.1103/PhysRevB.92.235206) (abstract)
Effect of number of layers upon piezoelectric behaviour of multi-walled boron nitride nanotubes, J Zhang and SA Meguid, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 48, 495301 (2015). (DOI: 10.1088/0022-3727/48/49/495301) (abstract)
Molecular dynamics simulations of self-propagating reactions in Ni-Al multilayer nanofoils, O Politano and F Baras, JOURNAL OF ALLOYS AND COMPOUNDS, 652, 25-29 (2015). (DOI: 10.1016/j.jallcom.2015.08.134) (abstract)
Ionic self-diffusion of Al cations and O anions in the vitreous Al2O3 with molecular dynamics simulations, CD Kong and Q Yao and D Yu and SQ Li, JOURNAL OF NON-CRYSTALLINE SOLIDS, 430, 31-37 (2015). (DOI: 10.1016/j.jnoncrysol.2015.09.020) (abstract)
Hole traps in sodium silicate: First-principles calculations of the mobility edge, N Adelstein and CS Olson and V Lordi, JOURNAL OF NON- CRYSTALLINE SOLIDS, 430, 9-15 (2015). (DOI: 10.1016/j.jnoncrysol.2015.08.032) (abstract)
Graphene flakes under controlled biaxial deformation, C Androulidakis and EN Koukaras and J Parthenios and G Kalosakas and K Papagelis and C Galiotis, SCIENTIFIC REPORTS, 5, 18219 (2015). (DOI: 10.1038/srep18219) (abstract)
A model of chemical etching of olivine in the vicinity of the trajectory of a swift heavy ion, SA Gorbunov and RA Rymzhanov and NI Starkov and AE Volkov and AI Malakhov, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 365, 656-662 (2015). (DOI: 10.1016/j.nimb.2015.09.074) (abstract)
Pyridinic nitrogen doped nanoporous graphene as desalination membrane: Molecular simulation study, Q Chen and XN Yang, JOURNAL OF MEMBRANE SCIENCE, 496, 108-117 (2015). (DOI: 10.1016/j.memsci.2015.08.052) (abstract)
Effect of swift-ion irradiation on DNA molecules: A molecular dynamics study using the REAX force field, D Bottlander and C Mucksch and HM Urbassek, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 365, 622-625 (2015). (DOI: 10.1016/j.nimb.2015.08.060) (abstract)
Effect of valence holes kinetics on material excitation in tracks of swift heavy ions, RA Rymzhanov and NA Medvedev and AE Volkov, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 365, 462-467 (2015). (DOI: 10.1016/j.nimb.2015.08.043) (abstract)
Development of the advanced mechanistic fuel performance and safety code using the multi-scale approach, MS Veshchunov and AV Boldyrev and AV Kuznetsov and VD Ozrin and MS Seryi and VE Shestak and VI Tarasov and GE Norman and AY Kuksin and VV Pisarev and DE Smirnova and SV Starikov and VV Stegailov and AV Yanilkin, NUCLEAR ENGINEERING AND DESIGN, 295, 116-126 (2015). (DOI: 10.1016/j.nucengdes.2015.09.035) (abstract)
Effect of segregated Al on {10(1)over-bar2} and {10(1)over-bar1} twinning in Mg, N Miyazawa and T Yoshida and M Yuasa and Y Chino and M Mabuchi, JOURNAL OF MATERIALS RESEARCH, 30, 3629-3641 (2015). (DOI: 10.1557/jmr.2015.330) (abstract)
Brush in the bath of active particles: Anomalous stretching of chains and distribution of particles, HS Li and BK Zhang and J Li and WD Tian and K Chen, JOURNAL OF CHEMICAL PHYSICS, 143, 224903 (2015). (DOI: 10.1063/1.4936921) (abstract)
Genetic algorithm based task reordering to improve the performance of batch scheduled massively parallel scientific applications, R Sankaran and J Angel and WM Brown, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 27, 4763-4783 (2015). (DOI: 10.1002/cpe.3457) (abstract)
Effects of Lipid Composition on Bilayer Membranes Quantified by All- Atom Molecular Dynamics, W Ding and M Palaiokostas and W Wang and M Orsi, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 15263-15274 (2015). (DOI: 10.1021/acs.jpcb.5b06604) (abstract)
Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions, A Botan and F Favela-Rosales and PFJ Fuchs and M Javanainen and M Kanduc and W Kulig and A Lamber and C Loison and A Lyubartsev and MS Miettinen and L Monticelli and J Maatta and OHS Ollila and M Retegan and T Rog and H Santuz and J Tynkkynen, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 15075-15088 (2015). (DOI: 10.1021/acs.jpcb.5b04878) (abstract)
Ballistic Thermal Transport in Carbyne and Cumulene with Micron-Scale Spectral Acoustic Phonon Mean Free Path, MC Wang and SC Lin, SCIENTIFIC REPORTS, 5, 18122 (2015). (DOI: 10.1038/srep18122) (abstract)
Interface Energies of Nanocrystalline Doped Ceria: Effects of Manganese Segregation, LJ Wu and JA Aguiar and PP Dholabhai and T Holesinger and T Aoki and BP Uberuaga and RHR Castro, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 27855-27864 (2015). (DOI: 10.1021/acs.jpcc.5b09255) (abstract)
Nonequilibrium phonon mean free paths in anharmonic chains, K Saaskilahti and J Oksanen and S Volz and J Tulkki, PHYSICAL REVIEW B, 92, 245411 (2015). (DOI: 10.1103/PhysRevB.92.245411) (abstract)
Modeling the Role of Bulk and Surface Characteristics of Carbon Fiber on Thermal Conductance across the Carbon-Fiber/Matrix Interface, V Varshney and AK Roy and JW Baur, ACS APPLIED MATERIALS & INTERFACES, 7, 26674-26683 (2015). (DOI: 10.1021/acsami.5b08591) (abstract)
Programmable Extreme Pseudomagnetic Fields in Graphene by a Uniaxial Stretch, SZ Zhu and JA Stroscio and T Li, PHYSICAL REVIEW LETTERS, 115, 245501 (2015). (DOI: 10.1103/PhysRevLett.115.245501) (abstract)
Exploiting hydrogenation for thermal rectification in graphene nanoribbons, C Melis and G Barbarino and L Colombo, PHYSICAL REVIEW B, 92, 245408 (2015). (DOI: 10.1103/PhysRevB.92.245408) (abstract)
Thermodynamic and kinetic anisotropies in octane thin films, A Haji- Akbari and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 143, 214501 (2015). (DOI: 10.1063/1.4935801) (abstract)
Surface tension of liquid mercury: a comparison of density-dependent and density-independent force fields, A Iakovlev and D Bedrov and M Muller, EUROPEAN PHYSICAL JOURNAL B, 88, 323 (2015). (DOI: 10.1140/epjb/e2015-60594-2) (abstract)
Water permeability in carbon nanotube arrays, DR Han and XF Zhu and YF Dai and CP Cheng and CL Luo, ACTA PHYSICA SINICA, 64, 230201 (2015). (DOI: 10.7498/aps.64.230201) (abstract)
Effect of Water Content in N-Methylmorpholine N-Oxide/Cellulose Solutions on Thermodynamics, Structure, and Hydrogen Bonding, BD Rabideau and AE Ismail, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 15014-15022 (2015). (DOI: 10.1021/acs.jpcb.5b07500) (abstract)
Thermodynamics of the Stockmayer fluid in an applied field, EA Elfimova and AO Ivanov and JO Sindt and PJ Camp, MOLECULAR PHYSICS, 113, 3717-3728 (2015). (DOI: 10.1080/00268976.2015.1058979) (abstract)
Molecular origin of contact line stick-slip motion during droplet evaporation, FC Wang and HA Wu, SCIENTIFIC REPORTS, 5, 17521 (2015). (DOI: 10.1038/srep17521) (abstract)
Conjunction of standing wave and resonance in asymmetric nanowires: a mechanism for thermal rectification and remote energy accumulation, YY Liu and WX Zhou and KQ Chen, SCIENTIFIC REPORTS, 5, 17525 (2015). (DOI: 10.1038/srep17525) (abstract)
Failure of single phenolic chains and cross-links: Energetics, mechanisms, and alternative linker design, CW Bauschlicher and JD Monk and JW Lawson, POLYMER, 80, 265-274 (2015). (DOI: 10.1016/j.polymer.2015.10.050) (abstract)
NiTi superelasticity via atomistic simulations, P Chowdhury and GW Ren and H Sehitoglu, PHILOSOPHICAL MAGAZINE LETTERS, 95, 574-586 (2015). (DOI: 10.1080/09500839.2015.1123819) (abstract)
Chladni figures at the nanoscale, C Taillan and N Combe and J Morillo, EUROPEAN PHYSICAL JOURNAL B, 88, 317 (2015). (DOI: 10.1140/epjb/e2015-60695-x) (abstract)
Computational study of < 1(1)over-bar00 > symmetric tilt grain boundaries in Mg and Ti, C Ni and H Ding and M Asta and XJ Jin, SCRIPTA MATERIALIA, 109, 94-99 (2015). (DOI: 10.1016/j.scriptamat.2015.07.028) (abstract)
A molecular dynamics study of water vapor nucleation in the presence of ions, C Zhang and YS Wang and YW Liu and Y Yang, CHEMICAL ENGINEERING SCIENCE, 137, 308-319 (2015). (DOI: 10.1016/j.ces.2015.06.006) (abstract)
Understanding pop-in phenomena in FeNi3 nanoindentation, K Xiong and JF Gu, INTERMETALLICS, 67, 111-120 (2015). (DOI: 10.1016/j.intermet.2015.08.007) (abstract)
Orientation-dependent responses of tungsten single crystal under shock compression via molecular dynamics simulations, CM Liu and C Xu and Y Cheng and XR Chen and LC Cai, COMPUTATIONAL MATERIALS SCIENCE, 110, 359-367 (2015). (DOI: 10.1016/j.commatsci.2015.08.051) (abstract)
Molecular dynamics study of creep mechanisms in nanotwinned metals, SY Jiao and Y Kulkarni, COMPUTATIONAL MATERIALS SCIENCE, 110, 254-260 (2015). (DOI: 10.1016/j.commatsci.2015.08.017) (abstract)
First principles study of the C/Si ratio effect on the ideal tensile strength of beta-SiC, YY Li and W Xiao, COMPUTATIONAL MATERIALS SCIENCE, 110, 215-220 (2015). (DOI: 10.1016/j.commatsci.2015.08.016) (abstract)
Ploughing friction and nanohardness dependent on the tip tilt in nano- scratch test for single crystal gold, XM Liu and ZL Liu and YG Wei, COMPUTATIONAL MATERIALS SCIENCE, 110, 54-61 (2015). (DOI: 10.1016/j.commatsci.2015.07.051) (abstract)
Atomsk: A tool for manipulating and converting atomic data files, P Hirel, COMPUTER PHYSICS COMMUNICATIONS, 197, 212-219 (2015). (DOI: 10.1016/j.cpc.2015.07.012) (abstract)
En route formation of ion pairs at the ionic liquid-vacuum interface, F Malberg and O Holloczki and M Thomas and B Kirchner, STRUCTURAL CHEMISTRY, 26, 1343-1349 (2015). (DOI: 10.1007/s11224-015-0662-0) (abstract)
Water diffusion in zeolite membranes: Molecular dynamics studies on effects of water loading and thermostat, KN Han and S Bernardi and LZ Wang and DJ Searles, JOURNAL OF MEMBRANE SCIENCE, 495, 322-333 (2015). (DOI: 10.1016/j.memsci.2015.08.033) (abstract)
Two-dimensional graphene heterojunctions: The tunable mechanical properties, K Xia and HF Zhan and YT Gu, CARBON, 95, 1061-1068 (2015). (DOI: 10.1016/j.carbon.2015.09.022) (abstract)
Junction configuration-induced mechanisms govern elastic and inelastic deformations in hybrid carbon nanomaterials, R Shahsavari and N Sakhavand, CARBON, 95, 699-709 (2015). (DOI: 10.1016/j.carbon.2015.08.106) (abstract)
Modeling for predicting strength of carbon nanostructures, S Sihn and V Varshney and AK Roy and BL Farmer, CARBON, 95, 181-189 (2015). (DOI: 10.1016/j.carbon.2015.08.008) (abstract)
A hybrid MD-DSMC coupling method to investigate flow characteristics of micro-devices, DS Watvisave and BP Puranik and UV Bhandarkar, JOURNAL OF COMPUTATIONAL PHYSICS, 302, 603-617 (2015). (DOI: 10.1016/j.jcp.2015.09.012) (abstract)
Crystal-Melt Interface Growth Velocity of Ni-Zr Alloys Through Molecular Dynamics Simulations, R Ramakrishnan and G Phanikumar and R Sankarasubramanian, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 68, 1113-1117 (2015). (DOI: 10.1007/s12666-015-0655-0) (abstract)
Effect of lattice defects on the property of GaN crystal: A molecular dynamics simulation study, A Zhou and XQ Xiu and R Zhang and ZL Xie and DJ Chen and B Liu and YD Zheng, SUPERLATTICES AND MICROSTRUCTURES, 88, 679-684 (2015). (DOI: 10.1016/j.spmi.2015.10.027) (abstract)
Molecular Dynamics Simulation of Iron - A Review, CP Chui and WQ Liu and YB Xu and Y Zhou, SPIN, 5, 1540007 (2015). (DOI: 10.1142/S201032471540007X) (abstract)
Water filling and electric field-induced enhancement in the mechanical property of carbon nanotubes, HF Ye and YG Zheng and ZQ Zhang and Z Chen and HW Zhang, SCIENTIFIC REPORTS, 5, 17537 (2015). (DOI: 10.1038/srep17537) (abstract)
All-polymeric control of nanoferronics, BB Xu and HS Li and A Hall and WX Gao and MG Gong and GL Yuan and J Grossman and SQ Ren, SCIENCE ADVANCES, 1, e1501264 (2015). (DOI: 10.1126/sciadv.1501264) (abstract)
Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries, J Hwang and J Ihm and KR Lee and S Kim, NANOMATERIALS, 5, 1654-1666 (2015). (DOI: 10.3390/nano5041654) (abstract)
Thermal Rectification by Design in Telescopic Si Nanowires, X Cartoixa and L Colombo and R Rurali, NANO LETTERS, 15, 8255-8259 (2015). (DOI: 10.1021/acs.nanolett.5b03781) (abstract)
Mechanism of Exfoliation and Prediction of Materials Properties of Clay-Polymer Nanocomposites from Multiscale Modeling, JL Suter and D Groen and PV Coveney, NANO LETTERS, 15, 8108-8113 (2015). (DOI: 10.1021/acs.nanolett.5b03547) (abstract)
Cellulose-hemicellulose interaction in wood secondary cell-wall, N Zhang and S Li and LM Xiong and Y Hong and YP Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 085010 (2015). (DOI: 10.1088/0965-0393/23/8/085010) (abstract)
The surface energies of beta-Sn - A new concept for corrosion and whisker mitigation, P Eckold and MS Sellers and R Niewa and W Hugel, MICROELECTRONICS RELIABILITY, 55, 2799-2807 (2015). (DOI: 10.1016/j.microrel.2015.08.018) (abstract)
Mechanical properties of irradiated nanowires - A molecular dynamics study, E Figueroa and D Tramontina and G Gutierrez and E Bringa, JOURNAL OF NUCLEAR MATERIALS, 467, 677-682 (2015). (DOI: 10.1016/j.jnucmat.2015.10.036) (abstract)
Damage at a tungsten surface induced by impacts of self-atoms, Y Wu and P Krstic and FY Zhou and F Meyer, JOURNAL OF NUCLEAR MATERIALS, 467, 480-487 (2015). (DOI: 10.1016/j.jnucmat.2015.09.049) (abstract)
Modelling explicit fracture of nuclear fuel pellets using peridynamics, R Mella and MR Wenman, JOURNAL OF NUCLEAR MATERIALS, 467, 58-67 (2015). (DOI: 10.1016/j.jnucmat.2015.08.037) (abstract)
Atomic scale modeling of shock response of fused silica and alpha- quartz, J Wang and AM Rajendran and AM Dongare, JOURNAL OF MATERIALS SCIENCE, 50, 8128-8141 (2015). (DOI: 10.1007/s10853-015-9386-1) (abstract)
Molecular Dynamics Simulations of Sound Wave Propagation in a Gas and Thermo-Acoustic Effects on a Carbon Nanotube, M Ayub and AC Zander and CQ Howard and DM Huang and BS Cazzolato, JOURNAL OF COMPUTATIONAL ACOUSTICS, 23, 1540012 (2015). (DOI: 10.1142/S0218396X15400123) (abstract)
Water Freezing and Ice Melting, E Malolepsza and T Keyes, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 5613-5623 (2015). (DOI: 10.1021/acs.jctc.5b00637) (abstract)
A Comparison of Barostats for the Mechanical Characterization of Metal- Organic Frameworks, SMJ Rogge and L Vanduyfhuys and A Ghysels and M Waroquier and T Verstraelen and G Maurin and V Van Speybroeck, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 5583-5597 (2015). (DOI: 10.1021/acs.jctc.5b00748) (abstract)
Tunable thermal rectification in silicon-functionalized graphene nanoribbons by molecular dynamics simulation, KP Yuan and MM Sun and ZL Wang and DW Tang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 98, 24-31 (2015). (DOI: 10.1016/j.ijthermalsci.2015.07.004) (abstract)
Numerical simulation of lithium-ion battery performance considering electrode microstructure, M Kespe and H Nirschl, INTERNATIONAL JOURNAL OF ENERGY RESEARCH, 39, 2062-2074 (2015). (DOI: 10.1002/er.3459) (abstract)
The Voronoi liquid, C Ruscher and J Baschnagel and J Farago, EPL, 112, 66003 (2015). (DOI: 10.1209/0295-5075/112/66003) (abstract)
Equilibrium Molecular Dynamics (MD) Simulation Study of Thermal Conductivity of Graphene Nanoribbon: A Comparative Study on MD Potentials, AI Khan and IA Navid and M Noshin and HMA Uddin and FF Hossain and S Subrina, ELECTRONICS, 4, 1109-1124 (2015). (DOI: 10.3390/electronics4041109) (abstract)
Multiscale simulation of the responses of discrete nanostructures to extreme loading conditions based on the material point method, S Jiang and Z Chen and TD Sewell and Y Gan, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 297, 219-238 (2015). (DOI: 10.1016/j.cma.2015.08.009) (abstract)
Molecular dynamics simulations of nano-indentation and wear of the gamma Ti-Al alloy, S Xu and Q Wan and ZD Sha and ZS Liu, COMPUTATIONAL MATERIALS SCIENCE, 110, 247-253 (2015). (DOI: 10.1016/j.commatsci.2015.08.045) (abstract)
EFFECT OF SURFACE CHARGE AND ELEMENTAL COMPOSITION ON THE SWELLING AND DELAMINATION OF MONTMORILLONITE NANOCLAYS USING SEDIMENTATION FIELD-FLOW FRACTIONATION AND MASS SPECTROSCOPY, S Assemi and S Sharma and S Tadjiki and K Prisbrey and J Ranville and JD Miller, CLAYS AND CLAY MINERALS, 63, 457-468 (2015). (DOI: 10.1346/CCMN.2015.0630604) (abstract)
Mechanical properties of graphene nanoplatelet/carbon fiber/epoxy hybrid composites: Multiscale modeling and experiments, CM Hadden and DR Klimek-McDonald and EJ Pineda and JA King and AM Reichanadter and I Miskioglu and S Gowtham and GM Odegard, CARBON, 95, 100-112 (2015). (DOI: 10.1016/j.carbon.2015.08.026) (abstract)
Post-deposition bioink self-assembly: a quantitative study, A Shafiee and M McCune and G Forgacs and I Kosztin, BIOFABRICATION, 7, 045005 (2015). (DOI: 10.1088/1758-5090/7/4/045005) (abstract)
Microscopic and macroscopic modeling of femtosecond laser ablation of metals, ME Povarnitsyn and VB Fokin and PR Levashov, APPLIED SURFACE SCIENCE, 357, 1150-1156 (2015). (DOI: 10.1016/j.apsusc.2015.09.131) (abstract)
Molecular dynamics simulations of interfacial interactions between small nanoparticles during diffusion-limited aggregation, J Lu and DM Liu and XN Yang and Y Zhao and HX Liu and H Tang and FY Cui, APPLIED SURFACE SCIENCE, 357, 1114-1121 (2015). (DOI: 10.1016/j.apsusc.2015.09.142) (abstract)
The energy and structure of (110) twist grain boundary in tungsten, YX Feng and JX Shang and ZH Liu and GH Lu, APPLIED SURFACE SCIENCE, 357, 262-267 (2015). (DOI: 10.1016/j.apsusc.2015.08.265) (abstract)
DEM investigation of granular flow and binary mixture segregation in a rotating tumbler: Influence of particle shape and internal baffles, R Maione and SK De Richter and G Mauviel and G Wild, POWDER TECHNOLOGY, 286, 732-739 (2015). (DOI: 10.1016/j.powtec.2015.09.011) (abstract)
Screw dislocation cross slip at cross-slip plane jogs and screw dipole annihilation in FCC Cu and Ni investigated via atomistic simulations, SI Rao and DM Dimiduk and JA El-Awady and TA Parthasarathy and MD Uchic and C Woodward, ACTA MATERIALIA, 101, 10-15 (2015). (DOI: 10.1016/j.actamat.2015.08.070) (abstract)
Modeling oxygen self-diffusion in UO2 under pressure, MWD Cooper and RW Grimes and ME Fitzpatrick and A Chroneos, SOLID STATE IONICS, 282, 26-30 (2015). (DOI: 10.1016/j.ssi.2015.09.006) (abstract)
Reactive Molecular Dynamics Simulations of Siliceous Solids Polycondensed from Tetra- and Trihydroxysilane, JD Deetz and R Faller, JOURNAL OF NON-CRYSTALLINE SOLIDS, 429, 183-189 (2015). (DOI: 10.1016/j.jnoncrysol.2015.09.007) (abstract)
Glass transition of aluminum melt. Molecular dynamics study, LN Kolotova and GE Norman and VV Pisarev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 429, 98-103 (2015). (DOI: 10.1016/j.jnoncrysol.2015.08.025) (abstract)
Topological constraints and the Makishima-Mackenzie model, M Plucinski and JW Zwanziger, JOURNAL OF NON-CRYSTALLINE SOLIDS, 429, 20-23 (2015). (DOI: 10.1016/j.jnoncrysol.2015.08.029) (abstract)
Effect of Slip on Circulation Inside a Droplet, JJ Thalakkottor and K Mohseni, JOURNAL OF FLUIDS ENGINEERING-TRANSACTIONS OF THE ASME, 137, 121201 (2015). (DOI: 10.1115/1.4030915) (abstract)
Structural, dynamic and mechanical evolution of water confined in the nanopores of disordered calcium silicate sheets, DS Hou and C Lu and TJ Zhao and P Zhang and QJ Ding, MICROFLUIDICS AND NANOFLUIDICS, 19, 1309-1323 (2015). (DOI: 10.1007/s10404-015-1646-5) (abstract)
Nanoindentation of Zr by molecular dynamics simulation, ZZ Lu and A Chernatynskiy and MJ Noordhoek and SB Sinnott and SR Phillpot, JOURNAL OF NUCLEAR MATERIALS, 467, 742-757 (2015). (DOI: 10.1016/j.jnucmat.2015.10.042) (abstract)
Experimental and molecular dynamics study of thermo-physical and transport properties of ThO2-5wt.%CeO2 mixed oxides, PS Somayajulu and PS Ghosh and J Banerjee and KLNC Babu and KM Danny and BP Mandal and T Mahata and P Sengupta and SK Sali and A Arya, JOURNAL OF NUCLEAR MATERIALS, 467, 644-659 (2015). (DOI: 10.1016/j.jnucmat.2015.10.053) (abstract)
Statistical study of defects caused by primary knock-on atoms in fcc Cu and bcc W using molecular dynamics, M Warrier and U Bhardwaj and H Hemani and R Schneider and A Mutzke and MC Valsakumar, JOURNAL OF NUCLEAR MATERIALS, 467, 457-464 (2015). (DOI: 10.1016/j.jnucmat.2015.09.025) (abstract)
Pressure-Viscosity Coefficient of Hydrocarbon Base Oil through Molecular Dynamics Simulations, PZ Liu and HL Yu and N Ren and FE Lockwood and QJ Wang, TRIBOLOGY LETTERS, 60, 34 (2015). (DOI: 10.1007/s11249-015-0610-6) (abstract)
Influence of cross-link structure, density and mechanical properties in the mesoscale deformation mechanisms of collagen fibrils, B Depalle and Z Qin and SJ Shefelbine and MJ Buehler, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 52, 1-13 (2015). (DOI: 10.1016/j.jmbbm.2014.07.008) (abstract)
Application of CTOD in atomistic modeling of fracture, J Skogsrud and C Thaulow, ENGINEERING FRACTURE MECHANICS, 150, 153-160 (2015). (DOI: 10.1016/j.engfracmech.2015.08.043) (abstract)
Use of Molecular Simulation in Calculating a Characteristic Relative Growth Effect Curvature to Correlate Factors Influencing Crystalline Growth and Other Properties, EJ Chan and R Tejwani and L Derdour, CRYSTAL GROWTH & DESIGN, 15, 5754-5766 (2015). (DOI: 10.1021/acs.cgd.5b01040) (abstract)
Nanopillar formation from two-shot femtosecond laser ablation of poly- methyl methacrylate, F Baset and K Popov and A Villafranca and AM Alshehri and JM Guay and L Ramunno and VR Bhardwaj, APPLIED SURFACE SCIENCE, 357, 273-281 (2015). (DOI: 10.1016/j.apsusc.2015.09.007) (abstract)
An atomistic simulation study of the crystallographic orientation relationships during the austenite to ferrite transformation in pure Fe, H Song and JJ Hoyt, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 085012 (2015). (DOI: 10.1088/0965-0393/23/8/085012) (abstract)
Dislocation-nucleation-controlled deformation of Ni3Al nanocubes in molecular dynamics simulations, K Shreiber and D Mordehai, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 085004 (2015). (DOI: 10.1088/0965-0393/23/8/085004) (abstract)
A theoretical study of the stress relaxation in HMX on the picosecond time scale, Y Long and J Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 085001 (2015). (DOI: 10.1088/0965-0393/23/8/085001) (abstract)
Atomistic insights into Li-ion diffusion in amorphous silicon, X Yan and A Gouissem and P Sharma, MECHANICS OF MATERIALS, 91, 306-312 (2015). (DOI: 10.1016/j.mechmat.2015.04.001) (abstract)
Molecular dynamics simulation of Cu/Au thin films under temperature gradient, QB Li and XH Peng and TF Peng and QZ Tang and XM Zhang and C Huang, APPLIED SURFACE SCIENCE, 357, 1823-1829 (2015). (DOI: 10.1016/j.apsusc.2015.10.051) (abstract)
Robust atomistic calculation of dislocation line tension, BA Szajewski and F Pavia and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 085008 (2015). (DOI: 10.1088/0965-0393/23/8/085008) (abstract)
Molecular dynamics simulation of liquid alkane occurrence state in pores and slits of shale organic matter, S Wang and QH Feng and M Zha and SF Lu and Y Qin and T Xia and C Zhang, PETROLEUM EXPLORATION AND DEVELOPMENT, 42, 844-851 (2015). (DOI: 10.1016/S1876-3804(15)30081-1) (abstract)
Investigation of the adsorption of polymer chains on amine- functionalized double-walled carbon nanotubes, R Ansari and S Ajori and S Rouhi, JOURNAL OF MOLECULAR MODELING, 21, 312 (2015). (DOI: 10.1007/s00894-015-2858-z) (abstract)
Effect of Chain Length and Pore Accessibility on Alkane Adsorption in Kerogen, K Falk and R Pellenq and FJ Ulm and B Coasne, ENERGY & FUELS, 29, 7889-7896 (2015). (DOI: 10.1021/acs.energyfuels.5b02015) (abstract)
Accurate treatments of electrostatics for computer simulations of biological systems: A brief survey of developments and existing problems, SS Yi and C Pan and ZH Hu, CHINESE PHYSICS B, 24, 120201 (2015). (DOI: 10.1088/1674-1056/24/12/120201) (abstract)
Thermal transport across atomic-layer material interfaces, YA Yue and JC Zhang and XD Tang and S Xu and XW Wang, NANOTECHNOLOGY REVIEWS, 4, 533-555 (2015). (DOI: 10.1515/ntrev-2014-0024) (abstract)
Compression Limit of Two-Dimensional Water Constrained in Graphene Nanocapillaries, YB Zhu and FC Wang and JI Bai and XC Zeng and HA Wu, ACS NANO, 9, 12197-12204 (2015). (DOI: 10.1021/acsnano.5b06572) (abstract)
Computational characterizations on the grain-size-dependent properties of polycrystalline nanomaterials, S Hyun and Y Park and HT Kim, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 67, 2105-2111 (2015). (DOI: 10.3938/jkps.67.2105) (abstract)
EFFECTS OF SI, N AND B DOPING ON THE MECHANICAL PROPERTIES OF GRAPHENE SHEETS, TW Han and Y Luo and CY Wang, ACTA MECHANICA SOLIDA SINICA, 28, 618-625 (2015). (DOI: 10.1016/S0894-9166(16)30003-9) (abstract)
Effects of structural properties of the Stern layer on the electrophoretic migration of a highly charged spherical macroion, M Rezaei and AR Azimian, ELECTROPHORESIS, 36, 2985-2993 (2015). (DOI: 10.1002/elps.201500320) (abstract)
Effect of Nanostructure on High Temperature Tensile Strength of Amorphous SiCN Ceramics: A Large-Scale Molecular Dynamics Study, NB Liao and BR Zheng and JW Qu and W Xue, SCIENCE OF ADVANCED MATERIALS, 7, 2503-2507 (2015). (DOI: 10.1166/sam.2015.2426) (abstract)
Molecular Dynamics Study of Uniaxial Deformation in Perfect and Defective Aluminum, B Tang and R Yang, CHINESE JOURNAL OF PHYSICS, 53, 120802 (2015). (DOI: 10.6122/CJP.20150928A) (abstract)
Predicting the lifetime of superlubricity, AL Wang and QC He and ZP Xu, EPL, 112, 60007 (2015). (DOI: 10.1209/0295-5075/112/60007) (abstract)
Origin of the Anomaly in the Behavior of the Viscosity of Water near 0 degrees C, VK Malinovsky and RK Zhdanov and KV Gets and VR Belosludov and YY Bozhko and VA Zykova and NV Surovtsev, JETP LETTERS, 102, 732-736 (2015). (DOI: 10.1134/S0021364015230095) (abstract)
Tensile Stress-Driven Surface Wrinkles on Cylindrical Core-Shell Soft Solids, S Tang and Y Li and WK Liu and N Hu and XH Peng and ZY Guo, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 82, 121002 (2015). (DOI: 10.1115/1.4031244) (abstract)
Second-Nearest-Neighbor Correlations from Connection of Atomic Packing Motifs in Metallic Glasses and Liquids, J Ding and E Ma and M Asta and RO Ritchie, SCIENTIFIC REPORTS, 5, 17429 (2015). (DOI: 10.1038/srep17429) (abstract)
Modeling the evolution of lithium-ion particle contact distributions using a fabric tensor approach, AJ Stershic and S Simunovic and J Nanda, JOURNAL OF POWER SOURCES, 297, 540-550 (2015). (DOI: 10.1016/j.jpowsour.2015.07.088) (abstract)
Intrinsic conductivity of carbon nanotubes and graphene sheets having a realistic geometry, F Vargas-Lara and AM Hassan and EJ Garboczi and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 143, 204902 (2015). (DOI: 10.1063/1.4935970) (abstract)
Effect of surface roughness and size of beam on squeeze-film damping- Molecular dynamics simulation study, H Kim and A Strachan, JOURNAL OF APPLIED PHYSICS, 118, 204304 (2015). (DOI: 10.1063/1.4936579) (abstract)
Investigation on crack propagation in single crystal Ag with temperature dependence, XF Liu and JB Wang and LG Sun and YY Zhang and ML Tian and XQ He, JOURNAL OF MATERIALS RESEARCH, 30, 3553-3563 (2015). (DOI: 10.1557/jmr.2015.325) (abstract)
Molecular Topology and Local Dynamics Govern the Viscosity of Imidazolium-Based Ionic Liquids, Y Zhang and LJ Xue and F Khabaz and R Doerfler and EL Quitevis and R Khare and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 14934-14944 (2015). (DOI: 10.1021/acs.jpcb.5b08245) (abstract)
Dynamics and Diffusion Mechanism of Low-Density Liquid Silicon, B Shen and ZY Wang and F Dong and YR Guo and RJ Zhang and YX Zheng and SY Wang and CZ Wang and KM Ho and LY Chen, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 14945-14951 (2015). (DOI: 10.1021/acs.jpcb.5b09138) (abstract)
Bombarding Graphene with Oxygen Ions: Combining Effects of Incident Angle and Ion Energy To Control Defect Generation, ZT Bai and L Zhang and L Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 26793-26802 (2015). (DOI: 10.1021/acs.jpcc.5b09620) (abstract)
Thermal expansion and thermal conductivity of (Th,U)O-2 mixed oxides: A molecular dynamics and experimental study, PS Ghosh and PS Somayajulu and K Krishnan and N Pathak and A Arya and GK Dey, JOURNAL OF ALLOYS AND COMPOUNDS, 650, 165-177 (2015). (DOI: 10.1016/j.jallcom.2015.07.260) (abstract)
Atomic-Level Sculpting of Crystalline Oxides: Toward Bulk Nanofabrication with Single Atomic Plane Precision, S Jesse and Q He and AR Lupini and DN Leonard and MP Oxley and O Ovchinnikov and RR Unocic and A Tselev and M Fuentes-Cabrera and BG Sumpter and SJ Pennycook and SV Kalinin and AY Borisevich, SMALL, 11, 5895-5900 (2015). (DOI: 10.1002/smll.201502048) (abstract)
Evolution of topography and material removal during nanoscale grinding, SJ Eder and U Cihak-Bayr and A Vernes and G Betz, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 48, 465308 (2015). (DOI: 10.1088/0022-3727/48/46/465308) (abstract)
Ion pairing in ionic liquids, B Kirchner and F Malberg and DS Firaha and O Holloczki, JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 463002 (2015). (DOI: 10.1088/0953-8984/27/46/463002) (abstract)
Investigation on the Structural and Thermal Behaviors of Poly(amidoamine) Dendrimer-Encapsulated Au Nanoparticles of Different Sizes, HL Chen and CH Su and SP Ju and YC Chuang and PY Yang and HY Chen and HT Chen, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 54, 11560-11567 (2015). (DOI: 10.1021/acs.iecr.5b02382) (abstract)
Hydrodynamic and Contact Contributions to Continuous Shear Thickening in Colloidal Suspensions, NYC Lin and BM Guy and M Hermes and C Ness and J Sun and WCK Poon and I Cohen, PHYSICAL REVIEW LETTERS, 115, 228304 (2015). (DOI: 10.1103/PhysRevLett.115.228304) (abstract)
Capacitive Sensing of Intercalated H2O Molecules Using Graphene, EJ Olson and R Ma and T Sun and MA Ebrish and N Haratipour and KM Min and NR Aluru and SJ Koester, ACS APPLIED MATERIALS & INTERFACES, 7, 25804-25812 (2015). (DOI: 10.1021/acsami.5b07731) (abstract)
Cross-plane phonon transport properties of molybdenum disulphide, ZY Wei and B Liu and CH Liu and KD Bi and JK Yang and YF Chen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 48, 465303 (2015). (DOI: 10.1088/0022-3727/48/46/465303) (abstract)
Chromatin extrusion explains key features of loop and domain formation in wild-type and engineered genomes, AL Sanborn and SSP Rao and SC Huang and NC Durand and MH Huntley and AI Jewett and ID Bochkov and D Chinnappan and A Cutkosky and J Li and KP Geeting and A Gnirke and A Melnikov and D McKenna and EK Stamenova and ES Lander and EL Aiden, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 112, E6456-E6465 (2015). (DOI: 10.1073/pnas.1518552112) (abstract)
Deformation and failure of curved colloidal crystal shells, C Negri and AL Sellerio and S Zapperi and MC Miguel, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 112, 14545-14550 (2015). (DOI: 10.1073/pnas.1518258112) (abstract)
Shear viscosity for dense plasmas by equilibrium molecular dynamics in asymmetric Yukawa ionic mixtures, T Haxhimali and RE Rudd and WH Cabot and FR Graziani, PHYSICAL REVIEW E, 92, 053110 (2015). (DOI: 10.1103/PhysRevE.92.053110) (abstract)
Molecular Mechanisms of Plastic Deformation in Sphere-Forming Thermoplastic Elastomers, AJ Parker and J Rottler, MACROMOLECULES, 48, 8253-8261 (2015). (DOI: 10.1021/acs.macromol.5b01339) (abstract)
Dynamics, Miscibility, and Morphology in Polymer:Molecule Blends: The Impact of Chemical Functionality, K Do and C Risko and JE Anthony and A Amassian and JL Bredas, CHEMISTRY OF MATERIALS, 27, 7643-7651 (2015). (DOI: 10.1021/acs.chemmater.5b02983) (abstract)
Probing the character of ultra-fast dislocations, CJ Ruestes and EM Bringa and RE Rudd and BA Remington and TP Remington and MA Meyers, SCIENTIFIC REPORTS, 5, 16892 (2015). (DOI: 10.1038/srep16892) (abstract)
Universal enthalpy-entropy compensation rule for the deformation of metallic glasses, YJ Wang and M Zhang and L Liu and S Ogata and LH Dai, PHYSICAL REVIEW B, 92, 174118 (2015). (DOI: 10.1103/PhysRevB.92.174118) (abstract)
Femtosecond laser ablation of CuxZr1-x bulk metallic glasses: A molecular dynamics study, S Marinier and LJ Lewis, PHYSICAL REVIEW B, 92, 184108 (2015). (DOI: 10.1103/PhysRevB.92.184108) (abstract)
High-purity Zirconium under Niobium ion implantation: possibility of a dynamic precipitation?, AK Revelly and HW Becker and B Vishwanadh and KVM Krishna and R Tewari and D Srivastava and GK Dey and I Samajdar and AS Panwar, PHILOSOPHICAL MAGAZINE, 95, 3727-3744 (2015). (DOI: 10.1080/14786435.2015.1085132) (abstract)
Revealing spatially heterogeneous relaxation in a model nanocomposite, SW Cheng and S Mirigian and JMY Carrillo and V Bocharova and BG Sumpter and KS Schweizer and AP Sokolov, JOURNAL OF CHEMICAL PHYSICS, 143, 194704 (2015). (DOI: 10.1063/1.4935595) (abstract)
Tunable thermal conductivity in carbon allotrope sheets: Role of acetylenic linkages, J Wang and AJ Zhang and YS Tang, JOURNAL OF APPLIED PHYSICS, 118, 195102 (2015). (DOI: 10.1063/1.4936111) (abstract)
Oxide driven strength evolution of silicon surfaces, SJ Grutzik and E Milosevic and BL Boyce and AT Zehnder, JOURNAL OF APPLIED PHYSICS, 118, 195304 (2015). (DOI: 10.1063/1.4936118) (abstract)
Structure of the glass-forming metallic liquids by ab-initio and classical molecular dynamics, a case study: Quenching the Cu60Ti20Zr20 alloy, S Amokrane and A Ayadim and L Levrel, JOURNAL OF APPLIED PHYSICS, 118, 194903 (2015). (DOI: 10.1063/1.4935876) (abstract)
Entropic effects, shape, and size of mixed micelles formed by copolymers with complex architectures, A Kalogirou and LN Gergidis and O Moultos and C Vlahos, PHYSICAL REVIEW E, 92, 052601 (2015). (DOI: 10.1103/PhysRevE.92.052601) (abstract)
Mechanisms and kinetics of the migration of grain boundaries containing extended defects, CP Race and R Hadian and J von Pezold and B Grabowski and J Neugebauer, PHYSICAL REVIEW B, 92, 174115 (2015). (DOI: 10.1103/PhysRevB.92.174115) (abstract)
Crystallization pathways of liquid-bcc transition for a model iron by fast quenching, SP Pan and SD Feng and JW Qiao and WM Wang and JY Qin, SCIENTIFIC REPORTS, 5, 16956 (2015). (DOI: 10.1038/srep16956) (abstract)
Influence of crosslinking functionality, temperature and conversion on heterogeneities in polymer networks, DM Kroll and SG Croll, POLYMER, 79, 82-90 (2015). (DOI: 10.1016/j.polymer.2015.10.020) (abstract)
Mechanism of bubble nucleation in poly(epsilon-caprolactone) foaming at low temperature, LY Wang and HF Zhou and XD Wang and JG Mi, POLYMER, 79, 47-55 (2015). (DOI: 10.1016/j.polymer.2015.10.012) (abstract)
Threshold Energies for Single-Carbon Knockout from Polycyclic Aromatic Hydrocarbons, MH Stockett and M Gatchell and T Chen and N de Ruette and L Giacomozzi and M Wolf and HT Schmidt and H Zettergren and H Cederquist, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6, 4504-4509 (2015). (DOI: 10.1021/acs.jpclett.5b02080) (abstract)
Mechanisms of Plastic Deformation of Metal-Organic Framework-5, K Banlusan and E Antillon and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 25845-25852 (2015). (DOI: 10.1021/acs.jpcc.5b05446) (abstract)
Atomistic Modeling of the Charge Process in Lithium/Air Batteries, T Dabrowski and LC Ciacchi, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 25807-25817 (2015). (DOI: 10.1021/acs.jpcc.5b09002) (abstract)
Ab Initio Simulations and Electronic Structure of Lithium-Doped Ionic Liquids: Structure, Transport, and Electrochemical Stability, JB Haskins and CW Bauschlicher and JW Lawson, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 14705-14719 (2015). (DOI: 10.1021/acs.jpcb.5b06951) (abstract)
Self-Passivation of Defects: Effects of High-Energy Particle Irradiation on the Elastic Modulus of Multilayer Graphene, K Liu and CL Hsin and DY Fu and J Suh and S Tongay and M Chen and YH Sun and AM Yan and J Park and KM Yu and WL Guo and A Zettl and HM Zheng and DC Chrzan and JQ Wu, ADVANCED MATERIALS, 27, 6841-+ (2015). (DOI: 10.1002/adma.201501752) (abstract)
Highly Transparent and Toughened Poly(methyl methacrylate) Nanocomposite Films Containing Networks of Cellulose Nanofibrils, H Dong and YR Sliozberg and JF Snyder and J Steele and TL Chantawansri and JA Orlicki and SD Walck and RS Reiner and AW Rudie, ACS APPLIED MATERIALS & INTERFACES, 7, 25464-25472 (2015). (DOI: 10.1021/acsami.5b08317) (abstract)
Contact Mechanics of Nanoparticles: Pulling Rigid Nanoparticles from Soft, Polymeric Surfaces, Z Cao and AV Dobrynin, LANGMUIR, 31, 12520-12529 (2015). (DOI: 10.1021/acs.langmuir.5b03222) (abstract)
Surface-water Interface Induces Conformational Changes Critical for Protein Adsorption: Implications for Monolayer Formation of EAS Hydrophobin, K Ley and A Christofferson and M Penna and D Winkler and S Maclaughlin and I Yarovsky, FRONTIERS IN MOLECULAR BIOSCIENCES, 2, 64 (2015). (DOI: 10.3389/fmolb.2015.00064) (abstract)
Self-Assembled Asymmetric Block Copolymer Membranes: Bridging the Gap from Ultra- to Nanofiltration, HZ Yu and XY Qiu and N Moreno and ZW Ma and VM Calo and SP Nunes and KV Peinemann, ANGEWANDTE CHEMIE- INTERNATIONAL EDITION, 54, 13937-13941 (2015). (DOI: 10.1002/anie.201505663) (abstract)
Ultra-low Thermal Conductivity in Si/Ge Hierarchical Superlattice Nanowire, X Mu and LL Wang and XM Yang and P Zhang and AC To and TF Luo, SCIENTIFIC REPORTS, 5, 16697 (2015). (DOI: 10.1038/srep16697) (abstract)
Structural and dynamical properties of liquid Al-Au alloys, HL Peng and T Voigtmann and G Kolland and H Kobatake and J Brillo, PHYSICAL REVIEW B, 92, 184201 (2015). (DOI: 10.1103/PhysRevB.92.184201) (abstract)
Femtosecond laser ablation of polystyrene: A molecular dynamics study, YH Huang and CW Song and JJ Zhang and T Sun, JOURNAL OF APPLIED POLYMER SCIENCE, 132, 42713 (2015). (DOI: 10.1002/app.42713) (abstract)
Thermal evolution of nanocrystalline co-sputtered Ni-Zr alloy films: Structural, magnetic and MD simulation studies, D Bhattacharya and TVC Rao and KG Bhushan and K Ali and A Debnath and S Singh and A Arya and S Bhattacharya and S Basu, JOURNAL OF ALLOYS AND COMPOUNDS, 649, 746-754 (2015). (DOI: 10.1016/j.jallcom.2015.07.220) (abstract)
Study of growth mechanism of TiC cluster in ferrite via molecular dynamics simulation, YA Lv and P Hodgson and LX Kong and WM Gao, MATERIALS LETTERS, 159, 389-391 (2015). (DOI: 10.1016/j.matlet.2015.07.039) (abstract)
Ab initio molecular dynamics study of the interlayer and micropore structure of aqueous montmorillonite clays, JL Suter and L Kabalan and M Khader and PV Coveney, GEOCHIMICA ET COSMOCHIMICA ACTA, 169, 17-29 (2015). (DOI: 10.1016/j.gca.2015.07.013) (abstract)
Molecular dynamics simulation of the deposition and annealing of NiAl film on Ni substrate, B Wu and JQ Zhou and C Xue and HX Liu, APPLIED SURFACE SCIENCE, 355, 1145-1152 (2015). (DOI: 10.1016/j.apsusc.2015.07.208) (abstract)
Beyond packing of hard spheres: The effects of core softness, non- additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glasses, K Zhang and M Fan and YH Liu and J Schroers and MD Shattuck and CS O'Hern, JOURNAL OF CHEMICAL PHYSICS, 143, 184502 (2015). (DOI: 10.1063/1.4935002) (abstract)
The behavior of cyclohexane confined in slit carbon nanopore, YD Fomin and VN Ryzhov and EN Tsiok, JOURNAL OF CHEMICAL PHYSICS, 143, 184702 (2015). (DOI: 10.1063/1.4935197) (abstract)
Influence of phase transition on shock-induced spallation in nanocrystalline iron, N Gunkelmann and EM Bringa and HM Urbassek, JOURNAL OF APPLIED PHYSICS, 118, 185902 (2015). (DOI: 10.1063/1.4935452) (abstract)
Surface hydrogenation regulated wrinkling and torque capability of hydrogenated graphene annulus under circular shearing, YF Li and SL Liu and D Datta and ZH Li, SCIENTIFIC REPORTS, 5, 16556 (2015). (DOI: 10.1038/srep16556) (abstract)
Dependence of Thermal Conductivity of Carbon Nanopeapods on Filling Ratios of Fullerene Molecules, L Cui and YH Feng and XX Zhang, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 11226-11232 (2015). (DOI: 10.1021/acs.jpca.5b07995) (abstract)
Conformational Equilibria of Organic Adsorbates on Nanostructures in Aqueous Solution: MD Simulations, AK Giri and E Spohr, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 25566-25575 (2015). (DOI: 10.1021/acs.jpcc.5b06249) (abstract)
Near-surface viscosity effects on capillary rise of water in nanotubes, TQ Vo and M Barisik and B Kim, PHYSICAL REVIEW E, 92, 053009 (2015). (DOI: 10.1103/PhysRevE.92.053009) (abstract)
Strain rate effect on plastic deformation of nanocrystalline copper investigated by molecular dynamics, T Zhang and K Zhou and ZQ Chen, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 648, 23-30 (2015). (DOI: 10.1016/j.msea.2015.09.035) (abstract)
Extremely High Thermal Conductivity of Aligned Carbon Nanotube- Polyethylene Composites, QW Liao and ZC Liu and W Liu and CC Deng and N Yang, SCIENTIFIC REPORTS, 5, 16543 (2015). (DOI: 10.1038/srep16543) (abstract)
Fast ion conductivity in strained defect-fluorite structure created by ion tracks in Gd2Ti2O7, DS Aidhy and R Sachan and E Zarkadoula and O Pakarinen and MF Chisholm and YW Zhang and WJ Weber, SCIENTIFIC REPORTS, 5, 16297 (2015). (DOI: 10.1038/srep16297) (abstract)
Topology and Shape Control for Assemblies of Block Copolymer Blends in Solution, N Moreno and SP Nunes and KV Peinemann and VM Calo, MACROMOLECULES, 48, 8036-8044 (2015). (DOI: 10.1021/acs.macromol.5b01891) (abstract)
Mixed Mechanism of Lubrication by Lipid Bilayer Stacks, A Botan and L Joly and N Fillot and C Loison, LANGMUIR, 31, 12197-12202 (2015). (DOI: 10.1021/acs.langmuir.5b02786) (abstract)
Solid-liquid interfacial free energy out of equilibrium, BQ Cheng and GA Tribello and M Ceriotti, PHYSICAL REVIEW B, 92, 180102 (2015). (DOI: 10.1103/PhysRevB.92.180102) (abstract)
Unraveling the success and failure of mode coupling theory from consideration of entropy, MK Nandi and A Banerjee and S Sengupta and S Sastry and SM Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 143, 174504 (2015). (DOI: 10.1063/1.4934986) (abstract)
Isotopic Soret effect in ternary mixtures: Theoretical predictions and molecular simulations, PA Artola and B Rousseau, JOURNAL OF CHEMICAL PHYSICS, 143, 174503 (2015). (DOI: 10.1063/1.4934634) (abstract)
Intriguing structures and magic sizes of heavy noble metal nanoclusters around size 55 governed by relativistic effect and covalent bonding, XJ Zhao and XL Xue and ZX Guo and Y Jia and SF Li and ZY Zhang and YF Gao, JOURNAL OF CHEMICAL PHYSICS, 143, 174302 (2015). (DOI: 10.1063/1.4934798) (abstract)
Interfacial friction based quasi-continuum hydrodynamical model for nanofluidic transport of water, R Bhadauria and T Sanghi and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 143, 174702 (2015). (DOI: 10.1063/1.4934678) (abstract)
Molecular dynamics simulation of subpicosecond double-pulse laser ablation of metals, ME Povarnitsyn and VB Fokin and PR Levashov and TE Itina, PHYSICAL REVIEW B, 92, 174104 (2015). (DOI: 10.1103/PhysRevB.92.174104) (abstract)
Molecular dynamics investigations of mechanical behaviours in monocrystalline silicon due to nanoindentation at cryogenic temperatures and room temperature, XC Du and HW Zhao and L Zhang and YH Yang and HL Xu and HS Fu and LJ Li, SCIENTIFIC REPORTS, 5, 16275 (2015). (DOI: 10.1038/srep16275) (abstract)
Glass Transition and Molecular Mobility in Styrene-Butadiene Rubber Modified Asphalt, F Khabaz and R Khare, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 14261-14269 (2015). (DOI: 10.1021/acs.jpcb.5b06191) (abstract)
Lattice thermal conductivity of multi-component alloys, M Caro and LK Beland and GD Samolyuk and RE Stoller and A Caro, JOURNAL OF ALLOYS AND COMPOUNDS, 648, 408-413 (2015). (DOI: 10.1016/j.jallcom.2015.06.035) (abstract)
Heat conductivity in graphene and related materials: A time-domain modal analysis, M Gill-Comeau and LJ Lewis, PHYSICAL REVIEW B, 92, 195404 (2015). (DOI: 10.1103/PhysRevB.92.195404) (abstract)
Effect of interfacial hydrogen bonds on the structure and dynamics of confined water, M Wang and FL Duan, ACTA PHYSICA SINICA, 64, 218201 (2015). (DOI: 10.7498/aps.64.218201) (abstract)
Probing Nanoscale Thermal Transport in Surfactant Solutions, FY Cao and Y Liu and JJ Xu and YD He and B Hammouda and R Qiao and B Yang, SCIENTIFIC REPORTS, 5, 16040 (2015). (DOI: 10.1038/srep16040) (abstract)
Anisotropy of stress correlation in two-dimensional liquids and a pseudospin model, B Wu and T Iwashita and T Egami, PHYSICAL REVIEW E, 92, 052303 (2015). (DOI: 10.1103/PhysRevE.92.052303) (abstract)
Bending Rules in Graphene Kirigami, BF Grosso and EJ Mele, PHYSICAL REVIEW LETTERS, 115, 195501 (2015). (DOI: 10.1103/PhysRevLett.115.195501) (abstract)
Comparison of the electronic structure of amorphous versus crystalline indium gallium zinc oxide semiconductor: structure, tail states and strain effects, AD de Meux and G Pourtois and J Genoe and P Heremans, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 48, 435104 (2015). (DOI: 10.1088/0022-3727/48/43/435104) (abstract)
Cyclic deformation leads to defect healing and strengthening of small- volume metal crystals, ZJ Wang and QJ Li and YN Cui and ZL Liu and E Ma and J Li and J Sun and Z Zhuang and M Dao and ZW Shan and S Suresh, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 112, 13502-13507 (2015). (DOI: 10.1073/pnas.1518200112) (abstract)
Mechanisms Governing Microstructural Evolution During Consolidation of Nanoparticles, M Tavakol and M Mahnama and R Naghdabadi, MATERIALS AND MANUFACTURING PROCESSES, 30, 1397-1402 (2015). (DOI: 10.1080/10426914.2015.1037919) (abstract)
Atomistic simulation study on twin orientation and spacing distribution effects on nanotwinned Cu films, LG Sun and XQ He and J Lu, PHILOSOPHICAL MAGAZINE, 95, 3467-3485 (2015). (DOI: 10.1080/14786435.2015.1086838) (abstract)
Generation and properties of bulk a-ZrO2 by molecular dynamics simulations with a reactive force field, SA Sheikholeslam and GM Xia and C Grecu and A Ivanov, THIN SOLID FILMS, 594, 172-177 (2015). (DOI: 10.1016/j.tsf.2015.10.026) (abstract)
Peridynamic theory of solids from the perspective of-classical statistical mechanics, R Rahman and JT Foster, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 437, 162-183 (2015). (DOI: 10.1016/j.physa.2015.05.099) (abstract)
The effect of characteristic length on mean free path for confined gases, S Hari and SK Prabha and SP Sathian, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 437, 68-74 (2015). (DOI: 10.1016/j.physa.2015.05.022) (abstract)
Molecular dynamics study on stiffness and ductility in chitin-protein composite, ZC Yu and D Lau, JOURNAL OF MATERIALS SCIENCE, 50, 7149-7157 (2015). (DOI: 10.1007/s10853-015-9271-y) (abstract)
Interfacial and mechanical properties of epoxy nanocomposites using different multiscale modeling schemes, AR Alian and SI Kundalwal and SA Meguid, COMPOSITE STRUCTURES, 131, 545-555 (2015). (DOI: 10.1016/j.compstruct.2015.06.014) (abstract)
Role of yttrium in activation of < c plus a > slip in magnesium: An atomistic approach, KH Kim and JB Jeon and NJ Kim and BJ Lee, SCRIPTA MATERIALIA, 108, 104-108 (2015). (DOI: 10.1016/j.scriptamat.2015.06.028) (abstract)
A molecular dynamics study of bond strength and interface conditions in the Al/Al2O3 metal-ceramic composites, A Sazgar and MR Movahhedy and M Mahnama and S Sohrabpour, COMPUTATIONAL MATERIALS SCIENCE, 109, 200-208 (2015). (DOI: 10.1016/j.commatsci.2015.07.024) (abstract)
Elasticity and Debye temperature of defected fcc crystals (AlCu3, Al, Cu): Molecular dynamics and first-principles calculations, B Romanowski and D Chrobak and J Raisanen and R Nowak, COMPUTATIONAL MATERIALS SCIENCE, 109, 194-199 (2015). (DOI: 10.1016/j.commatsci.2015.07.018) (abstract)
Modeling failure mechanisms of poly(p-phenylene terephthalamide) fiber using reactive potentials, DE Yilmaz, COMPUTATIONAL MATERIALS SCIENCE, 109, 183-193 (2015). (DOI: 10.1016/j.commatsci.2015.07.010) (abstract)
Definition and detection of contact in atomistic simulations, S Solhjoo and AI Vakis, COMPUTATIONAL MATERIALS SCIENCE, 109, 172-182 (2015). (DOI: 10.1016/j.commatsci.2015.07.026) (abstract)
Ductile-to-brittle fracture transition in polycrystalline nickel under tensile hydrostatic stress, LQ Pei and C Lu and K Tieu and X Zhao and L Zhang and KY Cheng, COMPUTATIONAL MATERIALS SCIENCE, 109, 147-156 (2015). (DOI: 10.1016/j.commatsci.2015.07.022) (abstract)
Graphene heals thy cracks, S Debroy and VPK Miriyala and KV Sekhar and SG Acharyya and A Acharyya, COMPUTATIONAL MATERIALS SCIENCE, 109, 84-89 (2015). (DOI: 10.1016/j.commatsci.2015.05.025) (abstract)
Ab initio and empirical modeling of lithium atoms penetration into silicon, NS Mikhaleva and MA Visotin and ZI Popov and AA Kuzubov and AS Fedorov, COMPUTATIONAL MATERIALS SCIENCE, 109, 76-83 (2015). (DOI: 10.1016/j.commatsci.2015.06.024) (abstract)
Molecular dynamics simulation-based cohesive zone representation of fatigue crack growth in a single crystal nickel, WP Wu and YL Li and XY Sun, COMPUTATIONAL MATERIALS SCIENCE, 109, 66-75 (2015). (DOI: 10.1016/j.commatsci.2015.07.017) (abstract)
Geometrically constrained self-assembly and crystal packing of flattened and aligned carbon nanotubes, RD Downes and A Hao and JG Park and YF Su and R Liang and BD Jensen and EJ Siochi and KE Wise, CARBON, 93, 953-966 (2015). (DOI: 10.1016/j.carbon.2015.06.012) (abstract)
Influence of hydrogen functionalization on the fracture strength of graphene and the interfacial properties of graphene-polymer nanocomposite, MAN Dewapriya and RKND Rajapakse and N Nigam, CARBON, 93, 830-842 (2015). (DOI: 10.1016/j.carbon.2015.05.101) (abstract)
Confinement effects in irradiation of nanocrystalline diamond, F Valencia and JD Mella and RI Gonzalez and M Kiwi and EM Bringa, CARBON, 93, 458-464 (2015). (DOI: 10.1016/j.carbon.2015.05.067) (abstract)
Atomistically informed stochastic multiscale model to predict the behavior of carbon nanotube-enhanced nanocomposites, N Subramanian and A Rai and A Chattopadhyay, CARBON, 94, 661-672 (2015). (DOI: 10.1016/j.carbon.2015.07.051) (abstract)
Vacancy mediated clipping of multi-layered graphene: A precursor for 1, 2 and 3D carbon structures, RP Hardikar and A Samanta and A Manjanath and AK Singh, CARBON, 94, 67-72 (2015). (DOI: 10.1016/j.carbon.2015.06.040) (abstract)
Stiffness-dependent interlayer friction of graphene, HW Zhang and ZR Guo and H Gao and TC Chang, CARBON, 94, 60-66 (2015). (DOI: 10.1016/j.carbon.2015.06.024) (abstract)
Insights into the ultrahigh gas separation efficiency of Lithium doped carbon nanotube membrane using carrier-facilitated transport mechanism, HJ Zhou and J Xie and S Ban, JOURNAL OF MEMBRANE SCIENCE, 493, 599-604 (2015). (DOI: 10.1016/j.memsci.2015.07.029) (abstract)
Direct molecular dynamics simulation of Ge deposition on amorphous SiO2 at experimentally relevant conditions, CY Chuang and LA Zepeda-Ruiz and SM Han and T Sinno, SURFACE SCIENCE, 641, 112-120 (2015). (DOI: 10.1016/j.susc.2015.04.029) (abstract)
The observation of structural multiplicity in Sigma 5(310) grain boundaries in FCC metals, N Burbery and R Das and WG Ferguson, MATERIALS LETTERS, 158, 413-415 (2015). (DOI: 10.1016/j.matlet.2015.06.062) (abstract)
One-dimensional nonlocal elasticity for tensile single-walled carbon nanotubes: A molecular structural mechanics characterization, M Malagu and E Benvenuti and A Simone, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 54, 160-170 (2015). (DOI: 10.1016/j.euromechsol.2015.06.009) (abstract)
An improved smoothed molecular dynamics method by alternating with molecular dynamics, NF He and Y Liu and X Zhang, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 296, 273-294 (2015). (DOI: 10.1016/j.cma.2015.08.005) (abstract)
Molecular dynamics simulation studies of p-xylene on graphene surface: effect of partial charge calculation method on adsorption energies, M Raad and H Behnejad, JOURNAL OF THE IRANIAN CHEMICAL SOCIETY, 12, 1999-2005 (2015). (DOI: 10.1007/s13738-015-0674-0) (abstract)
A close look at the motion of C-60 on gold, HN Pishkenari and A Nemati and A Meghdari and S Sohrabpour, CURRENT APPLIED PHYSICS, 15, 1402-1411 (2015). (DOI: 10.1016/j.cap.2015.08.003) (abstract)
The roles of crystallographic orientation, high-angle grain boundary, and indenter diameter during nano-indentation, O Nejadseyfi and M Shamsborhan and A Azimi and A Shokuhfar, ACTA MECHANICA, 226, 3823-3829 (2015). (DOI: 10.1007/s00707-015-1406-3) (abstract)
MD simulation of nanoindentation on (001) and (111) surfaces of Ag-Ni multilayers, YB Zhao and XH Peng and T Fu and R Sun and C Feng and ZC Wang, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 74, 481-488 (2015). (DOI: 10.1016/j.physe.2015.08.020) (abstract)
Consistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description, N Moreno and SP Nunes and VM Calo, COMPUTER PHYSICS COMMUNICATIONS, 196, 255-266 (2015). (DOI: 10.1016/j.cpc.2015.06.012) (abstract)
Strategies for non-uniform sampling of molecular dynamics phase space trajectories of relaxation phenomena, MP Kroonblawd and TD Sewell, COMPUTER PHYSICS COMMUNICATIONS, 196, 143-148 (2015). (DOI: 10.1016/j.cpc.2015.05.026) (abstract)
Particle-based simulations of self-motile suspensions, DF Hinz and A Panchenko and TY Kim and E Fried, COMPUTER PHYSICS COMMUNICATIONS, 196, 45-57 (2015). (DOI: 10.1016/j.cpc.2015.05.014) (abstract)
Angular-dependent interatomic potential for the Cu-Ta system and its application to structural stability of nano-crystalline alloys, GPP Pun and KA Darling and LJ Kecskes and Y Mishin, ACTA MATERIALIA, 100, 377-391 (2015). (DOI: 10.1016/j.actamat.2015.08.052) (abstract)
A modified synthetic driving force method for molecular dynamics simulation of grain boundary migration, L Yang and SY Li, ACTA MATERIALIA, 100, 107-117 (2015). (DOI: 10.1016/j.actamat.2015.08.051) (abstract)
Monte Carlo and molecular dynamics simulations of screw dislocation locking by Cottrell atmospheres in low carbon Fe-C alloys, RGA Veiga and H Goldenstein and M Perez and CS Becquart, SCRIPTA MATERIALIA, 108, 19-22 (2015). (DOI: 10.1016/j.scriptamat.2015.06.012) (abstract)
Three-dimensional coordinates of individual atoms in materials revealed by electron tomography, R Xu and CC Chen and L Wu and MC Scott and W Theis and C Ophus and M Bartels and Y Yang and H Ramezani-Dakhel and MR Sawaya and H Heinz and LD Marks and P Ercius and JW Miao, NATURE MATERIALS, 14, 1099-+ (2015). (DOI: 10.1038/NMAT4426) (abstract)
Mechanical instability of monocrystalline and polycrystalline methane hydrates, JY Wu and FL Ning and TT Trinh and S Kjelstrup and TJH Vlugt and JY He and BH Skallerud and ZL Zhang, NATURE COMMUNICATIONS, 6, 8743 (2015). (DOI: 10.1038/ncomms9743) (abstract)
Brittle versus ductile fracture mechanism transition in amorphous lithiated silicon: From intrinsic nanoscale cavitation to shear banding, B Ding and XY Li and X Zhang and H Wu and ZP Xu and HJ Gao, NANO ENERGY, 18, 89-96 (2015). (DOI: 10.1016/j.nanoen.2015.10.002) (abstract)
Hole trapping at hydrogenic defects in amorphous silicon dioxide, AM El-Sayed and MB Watkins and T Grasser and VV Afanas'ev and AL Shluger, MICROELECTRONIC ENGINEERING, 147, 141-144 (2015). (DOI: 10.1016/j.mee.2015.04.073) (abstract)
Non-adiabatic dynamics modeling framework for materials in extreme conditions, H Xiao and A Jaramillo-Botero and PL Theofanis and WA Goddard, MECHANICS OF MATERIALS, 90, 243-252 (2015). (DOI: 10.1016/j.mechmat.2015.02.008) (abstract)
Xe diffusion and bubble nucleation around edge dislocations in UO2, ST Murphy and P Fossati and RW Grimes, JOURNAL OF NUCLEAR MATERIALS, 466, 634-637 (2015). (DOI: 10.1016/j.jnucmat.2015.09.007) (abstract)
Anti-radiation mechanisms in nanoporous gold studied via molecular dynamics simulations, CG Zhang and YG Li and WH Zhou and L Hu and Z Zeng, JOURNAL OF NUCLEAR MATERIALS, 466, 328-333 (2015). (DOI: 10.1016/j.jnucmat.2015.08.003) (abstract)
Modelling the thermal conductivity of (UxTh1-x)O-2 and (UxPu1-x)O-2, MWD Cooper and SC Middleburgh and RW Grimes, JOURNAL OF NUCLEAR MATERIALS, 466, 29-35 (2015). (DOI: 10.1016/j.jnucmat.2015.07.022) (abstract)
Correlation of the heredity of icosahedral clusters with the glass forming ability of rapidly solidified CuxZr100-x alloys, DD Wen and P Peng and YQ Jiang and ZA Tian and W Li and RS Liu, JOURNAL OF NON- CRYSTALLINE SOLIDS, 427, 199-207 (2015). (DOI: 10.1016/j.jnoncrysol.2015.07.019) (abstract)
Thermoplastic deformation and structural evolutions in nanoimprinting metallic glasses using molecular dynamics analysis, YY Zhu and GL Liao and TL Shi and M Li and ZR Tang and F Xiong, JOURNAL OF NON-CRYSTALLINE SOLIDS, 427, 46-53 (2015). (DOI: 10.1016/j.jnoncrysol.2015.07.011) (abstract)
The interaction of dislocations and hydrogen-vacancy complexes and its importance for deformation-induced proto nano-voids formation in alpha- Fe, SZ Li and YG Li and YC Lo and T Neeraj and R Srinivasan and XD Ding and J Sun and L Qi and P Gumbsch and J Li, INTERNATIONAL JOURNAL OF PLASTICITY, 74, 175-191 (2015). (DOI: 10.1016/j.ijplas.2015.05.017) (abstract)
Plasticity driven growth of nanovoids and strength of aluminum at high rate tension: Molecular dynamics simulations and continuum modeling, VS Krasnikov and AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 74, 75-91 (2015). (DOI: 10.1016/j.ijplas.2015.06.007) (abstract)
Anomalous diffusion of guest molecules in hydrogen gas hydrates, GS Smirnov and VV Stegailov, HIGH TEMPERATURE, 53, 829-836 (2015). (DOI: 10.1134/S0018151X15060188) (abstract)
Surface elasticity and size effect on the vibrational behavior of silicon nanoresonators, HN Pishkenari and B Afsharmanesh and E Akbari, CURRENT APPLIED PHYSICS, 15, 1389-1396 (2015). (DOI: 10.1016/j.cap.2015.08.002) (abstract)
IMP Science Gateway: from the Portal to the Hub of Virtual Experimental Labs in e-Science and Multiscale Courses in e-Learning, Y Gordienko and L Bekenov and O Baskova and O Gatsenko and E Zasimchuk and S Stirenko, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 27, 4451-4464 (2015). (DOI: 10.1002/cpe.3533) (abstract)
MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code, AI Duff and MW Finnis and P Maugis and BJ Thijsse and MHF Sluiter, COMPUTER PHYSICS COMMUNICATIONS, 196, 439-445 (2015). (DOI: 10.1016/j.cpc.2015.05.016) (abstract)
A geometric approach to identify cavities in particle systems, E Voyiatzis and MC Bohm and F Muller-Plathe, COMPUTER PHYSICS COMMUNICATIONS, 196, 247-254 (2015). (DOI: 10.1016/j.cpc.2015.06.011) (abstract)
Plastic deformation due to interfacial sliding in amorphous/crystalline nanolaminates, KG Chen and SQ Shi and WJ Zhu and XJ Peng, COMPUTATIONAL MATERIALS SCIENCE, 109, 266-276 (2015). (DOI: 10.1016/j.commatsci.2015.07.032) (abstract)
Driven self-assembly of hard nanoplates on soft elastic shells, YY Zhang and YF Hua and ZY Deng, CHINESE PHYSICS B, 24, 118202 (2015). (DOI: 10.1088/1674-1056/24/11/118202) (abstract)
Modification of graphene supported on SiO2 substrate with swift heavy ions from atomistic simulation point, SJ Zhao and JM Xue, CARBON, 93, 169-179 (2015). (DOI: 10.1016/j.carbon.2015.05.047) (abstract)
Surface-engineered nanoscale diamond films enable remarkable enhancement in thermal conductivity and anisotropy, XJ Liu and G Zhang and YW Zhang, CARBON, 94, 760-767 (2015). (DOI: 10.1016/j.carbon.2015.07.061) (abstract)
A Foldable Lithium-Sulfur Battery, L Li and ZP Wu and H Sun and DM Chen and J Gao and S Suresh and P Chow and CV Singh and N Koratkar, ACS NANO, 9, 11342-11350 (2015). (DOI: 10.1021/acsnano.5b05068) (abstract)
Coarse-Grained Ions for Nucleic Acid Modeling, DM Hinckley and JJ de Pablo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 5436-5446 (2015). (DOI: 10.1021/acs.jctc.5b00341) (abstract)
A Study of Disorder Shell Effects on the Mechanical Properties of SiC Nanowires, B Zheng and HL Du, STROJNISKI VESTNIK-JOURNAL OF MECHANICAL ENGINEERING, 61, 663-668 (2015). (DOI: 10.5545/sv- jme.2015.2772) (abstract)
A new Monte Carlo model for predicting the mechanical properties of fiber yarns, XD Wei and M Ford and RA Soler-Crespo and HD Espinosa, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 84, 325-335 (2015). (DOI: 10.1016/j.jmps.2015.08.005) (abstract)
Entropic interaction between fluctuating twin boundaries, DK Chen and Y Kulkarni, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 84, 59-71 (2015). (DOI: 10.1016/j.jmps.2015.07.001) (abstract)
Energetics of gaseous and volatile fission products in molten U-10Zr alloy: A density functional theory study, N Wang and J Tian and T Jiang and YQ Yang and S Hu and SM Peng and LM Yan, JOURNAL OF NUCLEAR MATERIALS, 466, 583-587 (2015). (DOI: 10.1016/j.jnucmat.2015.08.050) (abstract)
Effect of hydrogen on degradation mechanism of zirconium: A molecular dynamics study, P Chakraborty and A Moitra and T Saha-Dasgupta, JOURNAL OF NUCLEAR MATERIALS, 466, 172-178 (2015). (DOI: 10.1016/j.jnucmat.2015.07.031) (abstract)
Nanostructure and strain properties of core-shell GaAs/AlGaAs nanowires, T Kehagias and N Florini and J Kioseoglou and T Pavloudis and P Komninou and T Walther and K Moratis and Z Hatzopoulos and NT Pelekanos, SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 30, 114012 (2015). (DOI: 10.1088/0268-1242/30/11/114012) (abstract)
Modeling defects and plasticity in MgSiO3 post-perovskite: Part 2-screw and edge 100 dislocations, AM Goryaeva and P Carrez and P Cordier, PHYSICS AND CHEMISTRY OF MINERALS, 42, 793-803 (2015). (DOI: 10.1007/s00269-015-0763-8) (abstract)
Modeling defects and plasticity in MgSiO3 post-perovskite: Part 1-generalized stacking faults, AM Goryaeva and P Carrez and P Cordier, PHYSICS AND CHEMISTRY OF MINERALS, 42, 781-792 (2015). (DOI: 10.1007/s00269-015-0762-9) (abstract)
Effects of atomic grain boundary structures on primary radiation damage in alpha-Fe, A Esfandiarpour and SAH Feghhi and AA Shokri, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 362, 1-8 (2015). (DOI: 10.1016/j.nimb.2015.08.074) (abstract)
The behavior of the thermal conductivity near the melting temperature of copper nanoparticle, H Loulijat and H Zerradi and S Mizani and E Achhal and A Dezairi and S Ouaskit, JOURNAL OF MOLECULAR LIQUIDS, 211, 695-704 (2015). (DOI: 10.1016/j.molliq.2015.07.074) (abstract)
Molecular Dynamics Simulation of Oxygen Ion Conduction in Orthorhombic Perovskite Ba-Doped LaInO3 Using Cubic and Orthorhombic Model, KJ Hwang and M Yoon and HJ Hwang and SM Choi and SM Jeong, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 15, 8947-8950 (2015). (DOI: 10.1166/jnn.2015.11540) (abstract)
Single-Layer Graphene as a Barrier Layer for Intense UV Laser-Induced Damages for Silver Nanowire Network, SR Das and Q Nian and M Saei and SY Jin and D Back and P Kumar and DB Janes and MA Alam and GJ Cheng, ACS NANO, 9, 11121-11133 (2015). (DOI: 10.1021/acsnano.5b04628) (abstract)
Atomistic electrodynamics simulations of bare and ligand-coated nanoparticles in the quantum size regime, X Chen and JE Moore and M Zekarias and L Jensen, NATURE COMMUNICATIONS, 6, 8921 (2015). (DOI: 10.1038/ncomms9921) (abstract)
Elastic behavior of carbon nanocoils: A molecular dynamics study, MM Zaeri and S Ziaei-Rad, AIP ADVANCES, 5, 117114 (2015). (DOI: 10.1063/1.4935564) (abstract)
Mechanical behavior of carbon nanotube and graphene junction as a building block for 3D carbon nanostructures, M Moradi and JA Mohandesi, AIP ADVANCES, 5, 117143 (2015). (DOI: 10.1063/1.4936560) (abstract)
Decondensation behavior of DNA chains induced by multivalent cations at high salt concentrations: Molecular dynamics simulations and experiments, YW Jiang and SY Ran and LL He and XH Wang and LX Zhang, CHINESE PHYSICS B, 24, 118701 (2015). (DOI: 10.1088/1674-1056/24/11/118701) (abstract)
Brownian dynamics simulation of amphiphilic block copolymers with different tail lengths, comparison with theory and comicelles, MJ Hafezi and F Sharif, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 62, 165-173 (2015). (DOI: 10.1016/j.jmgm.2015.09.005) (abstract)
Thermal conductivity and heat transport properties of nitrogen-doped graphene, EK Goharshadi and SJ Mandizadeh, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 62, 74-80 (2015). (DOI: 10.1016/j.jmgm.2015.09.008) (abstract)
Molecular dynamics simulation of temperature profile in partially hydrogenated graphene and graphene with grain boundary, E Lotfi and M Neek-Amal and M Elahi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 62, 38-42 (2015). (DOI: 10.1016/j.jmgm.2015.08.007) (abstract)
Performance analysis of Cellular Automata HPC implementations, EN Millan and CS Bederian and MF Piccoli and CG Garino and EM Bringa, COMPUTERS & ELECTRICAL ENGINEERING, 48, 12-24 (2015). (DOI: 10.1016/j.compeleceng.2015.09.015) (abstract)
Molecular characteristics of H2O in hydrate/ice/liquid water mixture, QB Li and QZ Tang and TF Peng and XM Zhang and C Liu and XY Ski, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 29, 1550185 (2015). (DOI: 10.1142/S0217979215501854) (abstract)
Pressure dependence of the interfacial structure of potassium chloride films on iron, D Olson and HY Gao and C Tang and WT Tysoe and A Martini, THIN SOLID FILMS, 593, 150-157 (2015). (DOI: 10.1016/j.tsf.2015.09.065) (abstract)
Large Scale Laser Crystallization of Solution-based Alumina-doped Zinc Oxide (AZO) Nanoinks for Highly Transparent Conductive Electrode, Q Nian and M Callahan and M Saei and D Look and H Efstathiadis and J Bailey and GJ Cheng, SCIENTIFIC REPORTS, 5, 15517 (2015). (DOI: 10.1038/srep15517) (abstract)
Effects of interfacial roughness on phonon transport in bilayer silicon thin films, WY Chen and JK Yang and ZY Wei and CH Liu and KD Bi and DY Xu and DY Li and YF Chen, PHYSICAL REVIEW B, 92, 134113 (2015). (DOI: 10.1103/PhysRevB.92.134113) (abstract)
Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation, P Raiteri and R Demichelis and JD Gale, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 24447-24458 (2015). (DOI: 10.1021/acs.jpcc.5b07532) (abstract)
The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity, M Fitzner and GC Sosso and SJ Cox and A Michaelides, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137, 13658-13669 (2015). (DOI: 10.1021/jacs.5b08748) (abstract)
Cation and vacancy disorder in U1-yNdyO2.00-x alloys, RI Barabash and SL Voit and DS Aidhy and SM Lee and TW Knight and DJ Sprouster and LE Ecker, JOURNAL OF MATERIALS RESEARCH, 30, 3026-3040 (2015). (DOI: 10.1557/jmr.2015.261) (abstract)
Excess entropy and crystallization in Stillinger-Weber and Lennard- Jones fluids, D Dhabal and AH Nguyen and M Singh and P Khatua and V Molinero and S Bandyopadhyay and C Chakravarty, JOURNAL OF CHEMICAL PHYSICS, 143, 164512 (2015). (DOI: 10.1063/1.4933420) (abstract)
Extensional vibration and size-dependent mechanical properties of single-crystal gold nanorods, Y Gan and Z Sun and Z Chen, JOURNAL OF APPLIED PHYSICS, 118, 164304 (2015). (DOI: 10.1063/1.4934643) (abstract)
Mechanism of abnormally slow crystal growth of CuZr alloy, XQ Yan and YJ Lu, JOURNAL OF CHEMICAL PHYSICS, 143, 164503 (2015). (DOI: 10.1063/1.4934227) (abstract)
Thin film lubrication of hexadecane confined by iron and iron oxide surfaces: A crucial role of surface structure, DT Ta and AK Tieu and HT Zhu and B Kosasih, JOURNAL OF CHEMICAL PHYSICS, 143, 164702 (2015). (DOI: 10.1063/1.4933203) (abstract)
Shock response of open-cell nanoporous Cu foams: Effects of porosity and specific surface area, WR Jian and B Li and L Wang and XH Yao and SN Luo, JOURNAL OF APPLIED PHYSICS, 118, 165902 (2015). (DOI: 10.1063/1.4934244) (abstract)
Molecular-dynamics analysis of mobile helium cluster reactions near surfaces of plasma-exposed tungsten, L Hu and KD Hammond and BD Wirth and D Maroudas, JOURNAL OF APPLIED PHYSICS, 118, 163301 (2015). (DOI: 10.1063/1.4933393) (abstract)
Kapitza resistance and the thermal conductivity of amorphous superlattices, A Giri and PE Hopkins and JG Wessel and JC Duda, JOURNAL OF APPLIED PHYSICS, 118, 165303 (2015). (DOI: 10.1063/1.4934511) (abstract)
Experimental investigation and molecular dynamics simulations of impact-mode wear mechanisms in silicon micromachines with alkylsilane self-assembled monolayer films, CM Douglas and WA Rouse and JA Driscoll and SJ Timpe, JOURNAL OF APPLIED PHYSICS, 118, 165311 (2015). (DOI: 10.1063/1.4934524) (abstract)
Modeling the Assembly of Polymer-Grafted Nanoparticles at Oil-Water Interfaces, X Yong, LANGMUIR, 31, 11458-11469 (2015). (DOI: 10.1021/acs.langmuir.5b03405) (abstract)
Suppression of Shear Banding and Transition to Necking and Homogeneous Flow in Nanoglass Nanopillars, S Adibi and PS Branicio and SP Joshi, SCIENTIFIC REPORTS, 5, 15611 (2015). (DOI: 10.1038/srep15611) (abstract)
Topological framework for local structure analysis in condensed matter, EA Lazar and J Han and DJ Srolovitz, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 112, E5769-E5776 (2015). (DOI: 10.1073/pnas.1505788112) (abstract)
Stretching Response of Knotted and Unknotted Polymer Chains, M Caraglio and C Micheletti and E Orlandini, PHYSICAL REVIEW LETTERS, 115, 188301 (2015). (DOI: 10.1103/PhysRevLett.115.188301) (abstract)
Irreversible Adsorption of Worm-Like Chains, NK Lee and Y Jung and A Johner, MACROMOLECULES, 48, 7681-7688 (2015). (DOI: 10.1021/acs.macromol.5b01303) (abstract)
Epoxy Polymer Networks with Improved Thermal and Mechanical Properties via Controlled Dispersion of Reactive Toughening Agents, M Sharifi and C Jang and CF Abrams and GR Palmese, MACROMOLECULES, 48, 7495-7502 (2015). (DOI: 10.1021/acs.macromol.5b00677) (abstract)
Equilibrium Shape of Colloidal Crystals, RM Sehgal and D Maroudas, LANGMUIR, 31, 11428-11437 (2015). (DOI: 10.1021/acs.langmuir.5b02952) (abstract)
Effect of Structural Relaxation on the Electronic Structure of Graphene on Hexagonal Boron Nitride, GJ Slotman and MM van Wijk and PL Zhao and A Fasolino and MI Katsnelson and SJ Yuan, PHYSICAL REVIEW LETTERS, 115, 186801 (2015). (DOI: 10.1103/PhysRevLett.115.186801) (abstract)
Effect of Intrinsic Ripples on Elasticity of the Graphene Monolayer, S Lee, NANOSCALE RESEARCH LETTERS, 10, 422 (2015). (DOI: 10.1186/s11671-015-1135-5) (abstract)
Atomic structure and thermal stability of interfaces between metallic glass and embedding nano-crystallites revealed by molecular dynamics simulations, XZ Gao and GQ Yang and B Xu and C Qi and LT Kong and JF Li, JOURNAL OF ALLOYS AND COMPOUNDS, 647, 331-337 (2015). (DOI: 10.1016/j.jallcom.2015.06.150) (abstract)
Large scale Molecular Dynamics simulation of microstructure formation during thermal spraying of pure copper, T Wang and C Begau and G Sutmann and A Hartmaier, SURFACE & COATINGS TECHNOLOGY, 280, 72-80 (2015). (DOI: 10.1016/j.surfcoat.2015.08.034) (abstract)
Super-strengthening and stabilizing with carbon nanotube harnessed high density nanotwins in metals by shock loading, D Lin and M Saei and S Suslov and SY Jin and GJ Cheng, SCIENTIFIC REPORTS, 5, 15405 (2015). (DOI: 10.1038/srep15405) (abstract)
Partially hydrogenated and fluorinated graphene: Structure, roughness, and negative thermal expansion, M Neek-Amal and FM Peeters, PHYSICAL REVIEW B, 92, 155430 (2015). (DOI: 10.1103/PhysRevB.92.155430) (abstract)
Tunable Mechanical and Thermal Properties of One-Dimensional Carbyne Chain: Phase Transition and Microscopic Dynamics, XJ Liu and G Zhang and YW Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 24156-24164 (2015). (DOI: 10.1021/acs.jpcc.5b08026) (abstract)
Isobaric Molecular Dynamics Version of the Generalized Replica Exchange Method (gREM): Liquid-Vapor Equilibrium, E Malolepsza and M Secor and T Keyes, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 13379-13384 (2015). (DOI: 10.1021/acs.jpcb.5b07614) (abstract)
Water Exchange at a Hydrated Platinum Electrode is Rare and Collective, DT Limmer and AP Willard and PA Madden and D Chandler, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 24016-24024 (2015). (DOI: 10.1021/acs.jpcc.5b08137) (abstract)
Physicochemical analysis of slip flow phenomena in liquids under nanoscale confinement, JS Babu and S Uday and S Sekhar and SP Sathian, EUROPEAN PHYSICAL JOURNAL E, 38, 109 (2015). (DOI: 10.1140/epje/i2015-15109-1) (abstract)
Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion- Attachment Kinetics, and Rates, NER Zimmermann and B Vorselaars and D Quigley and B Peters, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137, 13352-13361 (2015). (DOI: 10.1021/jacs.5b08098) (abstract)
Phonon transport properties in pillared silicon film, ZY Wei and JK Yang and KD Bi and YF Chen, JOURNAL OF APPLIED PHYSICS, 118, 155103 (2015). (DOI: 10.1063/1.4933284) (abstract)
Thermal conductivity of penta-graphene from molecular dynamics study, W Xu and G Zhang and BW Li, JOURNAL OF CHEMICAL PHYSICS, 143, 154703 (2015). (DOI: 10.1063/1.4933311) (abstract)
A simple transferable adaptive potential to study phase separation in large-scale xMgO-(1-x)SiO2 binary glasses, X Bidault and S Chaussedent and W Blanc, JOURNAL OF CHEMICAL PHYSICS, 143, 154501 (2015). (DOI: 10.1063/1.4932984) (abstract)
Effects of variation in chain length on ternary polymer electrolyte - Ionic liquid mixture - A molecular dynamics simulation study, SG Raju and KS Hariharan and DH Park and H Kang and SM Kolake, JOURNAL OF POWER SOURCES, 293, 983-992 (2015). (DOI: 10.1016/j.jpowsour.2015.06.030) (abstract)
Bubble nucleation and migration in a lead-iron hydr(oxide) core-shell nanoparticle, KY Niu and T Frolov and HL Xin and JL Wang and M Asta and HM Zheng, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 112, 12928-12932 (2015). (DOI: 10.1073/pnas.1510342112) (abstract)
Contact Forces between TiO2 Nanoparticles Governed by an Interplay of Adsorbed Water Layers and Roughness, J Laube and S Salameh and M Kappl and L Madler and LC Ciacchi, LANGMUIR, 31, 11288-11295 (2015). (DOI: 10.1021/acs.langmuir.5b02989) (abstract)
MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories, RT McGibbon and KA Beauchamp and MP Harrigan and C Klein and JM Swails and CX Hernandez and CR Schwantes and LP Wang and TJ Lane and VS Pande, BIOPHYSICAL JOURNAL, 109, 1528-1532 (2015). (DOI: 10.1016/j.bpj.2015.08.015) (abstract)
Phase Transformation in Tantalum under Extreme Laser Deformation, CH Lu and EN Hahn and BA Remington and BR Maddox and EM Bringa and MA Meyers, SCIENTIFIC REPORTS, 5, 15064 (2015). (DOI: 10.1038/srep15064) (abstract)
Indirect interacting force between nanoparticles within athermal polymers: A Langevin dynamics study, ZG Duan and M Huang and W Cui and XZ Cao, CHEMICAL PHYSICS LETTERS, 639, 234-237 (2015). (DOI: 10.1016/j.cplett.2015.09.029) (abstract)
Thermal parameter identification for non-Fourier heat transfer from molecular dynamics, A Singh and EB Tadmor, JOURNAL OF COMPUTATIONAL PHYSICS, 299, 667-686 (2015). (DOI: 10.1016/j.jcp.2015.07.008) (abstract)
Nanotribological simulations of multi-grit polishing and grinding, SJ Eder and U Cihak-Bayr and A Pauschitz, WEAR, 340, 25-30 (2015). (DOI: 10.1016/j.wear.2015.03.006) (abstract)
Ion-Desorption Efficiency and Internal-Energy Transfer in Surface- Assisted Laser Desorption/Ionization: More Implication(s) for the Thermal-Driven and Phase-Transition-Driven Desorption Process, KM Ng and SL Chau and HW Tang and XG Wei and KC Lau and F Ye and AMC Ng, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 23708-23720 (2015). (DOI: 10.1021/acs.jpcc.5b05957) (abstract)
Dissolution process at solid/liquid interface in nanometric metallic multilayers: Molecular dynamics simulations versus diffusion modeling, V Turlo and O Politano and F Baras, ACTA MATERIALIA, 99, 363-372 (2015). (DOI: 10.1016/j.actamat.2015.07.076) (abstract)
Free-volume dependent atomic dynamics in beta relaxation pronounced La- based metallic glasses, XD Wang and B Ruta and LH Xiong and DW Zhang and Y Chushkin and HW Sheng and HB Lou and QP Cao and JZ Jiang, ACTA MATERIALIA, 99, 290-296 (2015). (DOI: 10.1016/j.actamat.2015.08.010) (abstract)
Atomic-scale investigation of creep behavior in nanocrystalline Mg and Mg-Y alloys, MA Bhatia and SN Mathaudhu and KN Solanki, ACTA MATERIALIA, 99, 382-391 (2015). (DOI: 10.1016/j.actamat.2015.07.068) (abstract)
Atomistic mechanisms of fatigue in nanotwinned metals, XL Zhou and XY Li and CQ Chen, ACTA MATERIALIA, 99, 77-86 (2015). (DOI: 10.1016/j.actamat.2015.07.045) (abstract)
Point defect evolution in Ni, NiFe and NiCr alloys from atomistic simulations and irradiation experiments, DS Aidhy and CY Lu and K Jin and HB Bei and YW Zhang and LM Wang and WJ Weber, ACTA MATERIALIA, 99, 69-76 (2015). (DOI: 10.1016/j.actamat.2015.08.007) (abstract)
Stretched Exponential Relaxation of Glasses at Low Temperature, YT Yu and MY Wang and DW Zhang and B Wang and G Sant and M Bauchy, PHYSICAL REVIEW LETTERS, 115, 165901 (2015). (DOI: 10.1103/PhysRevLett.115.165901) (abstract)
Self-assembly of Janus particles into helices with tunable pitch, MS Fernandez and VR Misko and FM Peeters, PHYSICAL REVIEW E, 92, 042309 (2015). (DOI: 10.1103/PhysRevE.92.042309) (abstract)
Dislocation Shielding of a Nanocrack in Graphene: Atomistic Simulations and Continuum Modeling, FC Meng and C Chen and J Song, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6, 4038-4042 (2015). (DOI: 10.1021/acs.jpclett.5b01815) (abstract)
Effect of chain stiffness on the competition between crystallization and glass-formation in model unentangled polymers, HT Nguyen and TB Smith and RS Hoy and NC Karayiannis, JOURNAL OF CHEMICAL PHYSICS, 143, 144901 (2015). (DOI: 10.1063/1.4932193) (abstract)
Grain-size dependent mechanical behavior of nanocrystalline metals, EN Hahn and MA Meyers, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 646, 101-134 (2015). (DOI: 10.1016/j.msea.2015.07.075) (abstract)
Atomistic simulations of interaction of edge dislocation with twist grain boundaries in Al-effect of temperature and boundary misorientation, S Chandra and MK Samal and VM Chavan and RJ Patel, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 646, 25-32 (2015). (DOI: 10.1016/j.msea.2015.08.049) (abstract)
Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition, WS Ko and B Grabowski and J Neugebauer, PHYSICAL REVIEW B, 92, 134107 (2015). (DOI: 10.1103/PhysRevB.92.134107) (abstract)
Electrical charging effects on the sliding friction of a model nano- confined ionic liquid, R Capozza and A Benassi and A Vanossi and E Tosatti, JOURNAL OF CHEMICAL PHYSICS, 143, 144703 (2015). (DOI: 10.1063/1.4933010) (abstract)
The stability and interfacial properties of functionalized silica nanoparticles dispersed in brine studied by molecular dynamics, LS de Lara and VA Rigo and CR Miranda, EUROPEAN PHYSICAL JOURNAL B, 88, 261 (2015). (DOI: 10.1140/epjb/e2015-60543-1) (abstract)
Frontal impingement of nanojets: formation, disintegration and mixing of nano liquid sheets, LJ Yang and CJ Mo and F Zhao, MOLECULAR SIMULATION, 41, 1227-1233 (2015). (DOI: 10.1080/08927022.2014.970189) (abstract)
Wettability and Coalescence of Cu Droplets Subjected to Two-Wall Confinement, XY Li and HR Ren and WK Wu and H Li and L Wang and YZ He and JJ Wang and Y Zhou, SCIENTIFIC REPORTS, 5, 15190 (2015). (DOI: 10.1038/srep15190) (abstract)
Crystal-Like Rearrangements of Icosahedra in Simulated Copper-Zirconium Metallic Glasses and their Effect on Mechanical Properties, J Zemp and M Celino and B Schonfeld and JF Loffler, PHYSICAL REVIEW LETTERS, 115, 165501 (2015). (DOI: 10.1103/PhysRevLett.115.165501) (abstract)
Chemically Specific Dynamic Bond Percolation Model for Ion Transport in Polymer Electrolytes, MA Webb and BM Savoie and ZG Wang and TF Miller, MACROMOLECULES, 48, 7346-7358 (2015). (DOI: 10.1021/acs.macromol.5b01437) (abstract)
Strong correlations between structural order and passive state at water-copper oxide interfaces, B Narayanan and SA Deshmukh and SKRS Sankaranarayanan and S Ramanathan, ELECTROCHIMICA ACTA, 179, 386-393 (2015). (DOI: 10.1016/j.electacta.2015.03.221) (abstract)
Large-Scale Molecular Simulations on the Mechanical Response and Failure Behavior of a defective Graphene: Cases of 5-8-5 Defects, SW Wang and BC Yang and JY Yuan and YB Si and HY Chen, SCIENTIFIC REPORTS, 5, 14957 (2015). (DOI: 10.1038/srep14957) (abstract)
A Giant Reconstruction of alpha-quartz (0001) Interpreted as Three Domains of Nano Dauphine Twins, SD Eder and K Fladischer and SR Yeandel and A Lelarge and SC Parker and E Sondergard and B Holst, SCIENTIFIC REPORTS, 5, 14545 (2015). (DOI: 10.1038/srep14545) (abstract)
Solvation Mechanism of Task-Specific Ionic Liquids in Water: A Combined Investigation Using Classical Molecular Dynamics and Density Functional Theory, SVJ Yuvaraj and RK Zhdanov and RV Belosludov and VR Belosludov and OS Subbotin and K Kanie and K Funaki and A Muramatsu and T Nakamura and Y Kawazoe, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 12894-12904 (2015). (DOI: 10.1021/acs.jpcb.5b05945) (abstract)
Nanoindentation models and Young's modulus of few-layer graphene: a molecular dynamics simulation study, L Xiang and SY Ma and F Wang and KW Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 48, 395305 (2015). (DOI: 10.1088/0022-3727/48/39/395305) (abstract)
Mechanical properties and fracture behavior of single-layer phosphorene at finite temperatures, ZD Sha and QX Pei and ZW Ding and JW Jiang and YW Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 48, 395303 (2015). (DOI: 10.1088/0022-3727/48/39/395303) (abstract)
Propensity of Hydrated Excess Protons and Hydroxide Anions for the Air- Water Interface, YLS Tse and C Chen and GE Lindberg and R Kumar and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137, 12610-12616 (2015). (DOI: 10.1021/jacs.5b07232) (abstract)
Stick-slip behavior identified in helium cluster growth in the subsurface of tungsten: effects of cluster depth, JL Wang and LL Niu and XL Shu and Y Zhang, JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 395001 (2015). (DOI: 10.1088/0953-8984/27/39/395001) (abstract)
Solid state amorphization of nanocrystalline nickel by cryogenic laser shock peening, C Ye and Y Liu and XH Sang and ZC Ren and JY Zhao and XN Hou and YL Dong, JOURNAL OF APPLIED PHYSICS, 118, 134902 (2015). (DOI: 10.1063/1.4932142) (abstract)
Chemical mixing at "Al on Fe" and "Fe on Al" interfaces, P Sule and D Kaptas and L Bujdoso and ZE Horvath and A Nakanishi and J Balogh, JOURNAL OF APPLIED PHYSICS, 118, 135305 (2015). (DOI: 10.1063/1.4932521) (abstract)
On coarse projective integration for atomic deposition in amorphous systems, CY Chuang and SM Han and LA Zepeda-Ruiz and T Sinno, JOURNAL OF CHEMICAL PHYSICS, 143, 134703 (2015). (DOI: 10.1063/1.4931991) (abstract)
Structure-mechanics relationships of collagen fibrils in the osteogenesis imperfecta mouse model, OG Andriotis and SW Chang and M Vanleene and PH Howarth and DE Davies and SJ Shefelbine and MJ Buehler and PJ Thurner, JOURNAL OF THE ROYAL SOCIETY INTERFACE, 12, 20150701 (2015). (DOI: 10.1098/rsif.2015.0701) (abstract)
Multilayer hexagonal silicon forming in slit nanopore, YZ He and H Li and YW Sui and JQ Qi and YQ Wang and Z Chen and JC Dong and XY Li, SCIENTIFIC REPORTS, 5, 14792 (2015). (DOI: 10.1038/srep14792) (abstract)
Phonon drag force acting on a mobile crystal defect: Full treatment of discreteness and nonlinearity, TD Swinburne and SL Dudarev, PHYSICAL REVIEW B, 92, 134302 (2015). (DOI: 10.1103/PhysRevB.92.134302) (abstract)
EFFECTS OF APERIODICITY AND ROUGHNESS ON COHERENT HEAT CONDUCTION IN SUPERLATTICES, B Qiu and G Chen and ZT Tian, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 19, 272-278 (2015). (DOI: 10.1080/15567265.2015.1102186) (abstract)
Simulation of thermal stress and buckling instability in Si/Ge and Ge/Si core/shell nanowires, S Das and A Moitra and M Bhattacharya and A Dutta, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 6, 1970-1977 (2015). (DOI: 10.3762/bjnano.6.201) (abstract)
Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field, CCW Verlackt and EC Neyts and T Jacob and D Fantauzzi and M Golkaram and YK Shin and ACT van Duin and A Bogaerts, NEW JOURNAL OF PHYSICS, 17, 103005 (2015). (DOI: 10.1088/1367-2630/17/10/103005) (abstract)
The interface strength and debonding for composite structures: Review and recent developments, SD Ben and JH Zhao and YC Zhang and YL Qin and T Rabczuk, COMPOSITE STRUCTURES, 129, 8-26 (2015). (DOI: 10.1016/j.compstruct.2015.03.036) (abstract)
QMMMW: A wrapper for QM/MM simulations with QUANTUM ESPRESSO and LAMMPS, CR Ma and L Martin-Samos and S Fabris and A Laio and S Piccinin, COMPUTER PHYSICS COMMUNICATIONS, 195, 191-198 (2015). (DOI: 10.1016/j.cpc.2015.04.024) (abstract)
A coherent phonon pulse model for transient phonon thermal transport, X Chen and A Chernatynskiy and LM Xiong and YP Chen, COMPUTER PHYSICS COMMUNICATIONS, 195, 112-116 (2015). (DOI: 10.1016/j.cpc.2015.05.008) (abstract)
Atomic dynamics of grain boundaries in bulk nanocrystalline aluminium: A molecular dynamics simulation study, ZY Hou and ZA Tian and YF Mo and RS Liu and JG Wang and XM Shuai and KJ Dong, COMPUTATIONAL MATERIALS SCIENCE, 108, 177-182 (2015). (DOI: 10.1016/j.commatsci.2015.06.039) (abstract)
Heterogeneous nucleation at inoculant particles in a glass forming alloy: An ab initio molecular dynamics investigation of interfacial properties and local chemical bonding, R Mahjoub and W Xu and B Gun and KJ Laws and LT Kong and JF Li and M Ferry, COMPUTATIONAL MATERIALS SCIENCE, 108, 94-102 (2015). (DOI: 10.1016/j.commatsci.2015.06.008) (abstract)
Short-time elasticity of polymer melts: Tobolsky conjecture and heterogeneous local stiffness, S Bernini and D Leporini, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 53, 1401-1407 (2015). (DOI: 10.1002/polb.23783) (abstract)
A multi-scale model of dislocation plasticity in alpha-Fe: Incorporating temperature, strain rate and non-Schmid effects, H Lim and LM Hale and JA Zimmerman and CC Battaile and CR Weinberger, INTERNATIONAL JOURNAL OF PLASTICITY, 73, 100-118 (2015). (DOI: 10.1016/j.ijplas.2014.12.005) (abstract)
On the vibrational characteristics of single- and double-walled carbon nanotubes containing ice nanotube in aqueous environment, R Ansari and S Ajori and A Ameri, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 121, 223-232 (2015). (DOI: 10.1007/s00339-015-9413-8) (abstract)
Molecular dynamics simulation on the tribology properties of two hard nanoparticles (diamond and silicon dioxide) confined by two iron blocks, CZ Hu and ML Bai and JZ Lv and ZH Kou and XJ Li, TRIBOLOGY INTERNATIONAL, 90, 297-305 (2015). (DOI: 10.1016/j.triboint.2015.04.043) (abstract)
Particle-scale mechanics of sand crushing in compression and shearing using DEM, KJ Hanley and C O'Sullivan and X Huang, SOILS AND FOUNDATIONS, 55, 1100-1112 (2015). (DOI: 10.1016/j.sandf.2015.09.011) (abstract)
Origin of Self-preservation Effect for Hydrate Decomposition: Coupling of Mass and Heat Transfer Resistances, DS Bai and DW Zhang and XR Zhang and GJ Chen, SCIENTIFIC REPORTS, 5, 14599 (2015). (DOI: 10.1038/srep14599) (abstract)
Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys, YW Zhang and GM Stocks and K Jin and CY Lu and HB Bei and BC Sales and LM Wang and LK Beland and RE Stoller and GD Samolyuk and M Caro and A Caro and WJ Weber, NATURE COMMUNICATIONS, 6, 8736 (2015). (DOI: 10.1038/ncomms9736) (abstract)
Water desalination with a single-layer MoS2 nanopore, M Heiranian and AB Farimani and NR Aluru, NATURE COMMUNICATIONS, 6, 8616 (2015). (DOI: 10.1038/ncomms9616) (abstract)
Cyclic Deformation in Metallic Glasses, ZD Sha and SX Qu and ZS Liu and TJ Wang and H Gao, NANO LETTERS, 15, 7010-7015 (2015). (DOI: 10.1021/acs.nanolett.5b03045) (abstract)
Diffusive versus Displacive Contact Plasticity of Nanoscale Asperities: Temperature- and Velocity-Dependent Strongest Size, W Guo and Z Wang and J Li, NANO LETTERS, 15, 6582-6585 (2015). (DOI: 10.1021/acs.nanolett.5b02306) (abstract)
Strain engineering on the thermal conductivity and heat flux of thermoelectric Bi2Te3 nanofilm, CX Yu and G Zhang and YW Zhang and LM Peng, NANO ENERGY, 17, 104-110 (2015). (DOI: 10.1016/j.nanoen.2015.08.003) (abstract)
Classical interaction potentials for diverse materials from ab initio data: a review of potfit, P Brommer and A Kiselev and D Schopf and P Beck and J Roth and HR Trebin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 074002 (2015). (DOI: 10.1088/0965-0393/23/7/074002) (abstract)
Consequences of a Single Double Bond within a Side Group on the Ordering of Supramolecular Polymers, R Shokri and O Guskova and A Jamal and K Jahanshahi and B Isare and L Bouteiller and L Simon and JU Sommer and G Reiter, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 22596-22603 (2015). (DOI: 10.1021/acs.jpcc.5b07644) (abstract)
Interaction of hydrogen with dislocations in tungsten: An atomistic study, P Grigorev and D Terentyev and G Bonny and EE Zhurkin and G Van Oost and JM Noterdaeme, JOURNAL OF NUCLEAR MATERIALS, 465, 364-372 (2015). (DOI: 10.1016/j.jnucmat.2015.06.013) (abstract)
Molecular Dynamics Simulations and Neutron Reflectivity as an Effective Approach To Characterize Biological Membranes and Related Macromolecular Assemblies, L Darre and J Iglesias-Fernandez and A Kohlmeyer and H Wacklin and C Domene, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 4875-4884 (2015). (DOI: 10.1021/acs.jctc.5b00635) (abstract)
A Simple and Transferable All-Atom/Coarse-Grained Hybrid Model to Study Membrane Processes, S Genheden and JW Essex, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 4749-4759 (2015). (DOI: 10.1021/acs.jctc.5b00469) (abstract)
Edge Forces in Contacting Graphene Layers, JX Li and HW Zhang and ZR Guo and TC Chang and HJ Gao, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 82, 101011 (2015). (DOI: 10.1115/1.4031085) (abstract)
Molecular Dynamics Simulations of Orientation Effects During Tension, Compression, and Bending Deformations of Magnesium Nanocrystals, HD Fan and JA El-Awady, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 82, 101006 (2015). (DOI: 10.1115/1.4030930) (abstract)
Investigation of the interface between polyethylene and functionalized graphene: A computer simulation study, SJ Nikkhah and MR Moghbeli and SM Hashemianzadeh, CURRENT APPLIED PHYSICS, 15, 1188-1199 (2015). (DOI: 10.1016/j.cap.2015.07.007) (abstract)
Optimizing legacy molecular dynamics software with directive-based offload, WM Brown and JMY Carrillo and N Gavhane and FM Thakkar and SJ Plimpton, COMPUTER PHYSICS COMMUNICATIONS, 195, 95-101 (2015). (DOI: 10.1016/j.cpc.2015.05.004) (abstract)
A molecular dynamics study of the role of grain size and orientation on compression of nanocrystalline Cu during shock, MM Sichani and DE Spearot, COMPUTATIONAL MATERIALS SCIENCE, 108, 226-232 (2015). (DOI: 10.1016/j.commatsci.2015.07.021) (abstract)
Thermal conductivity of monolayer hexagonal boron nitride nanoribbons, A Tabarraei, COMPUTATIONAL MATERIALS SCIENCE, 108, 66-71 (2015). (DOI: 10.1016/j.commatsci.2015.06.006) (abstract)
Interfacial properties of carboxylic acid functionalized CNT/polyethylene composites: A molecular dynamics simulation study, ZH Yuan and ZX Lu and MY Chen and ZY Yang and F Xie, APPLIED SURFACE SCIENCE, 351, 1043-1052 (2015). (DOI: 10.1016/j.apsusc.2015.06.039) (abstract)
Fracture in a thin film of nanotwinned copper, Z Zeng and XY Li and L Lu and T Zhu, ACTA MATERIALIA, 98, 313-317 (2015). (DOI: 10.1016/j.actamat.2015.07.055) (abstract)
Crystalline Nanojoining Silver Nanowire Percolated Networks on Flexible Substrate, Q Nian and M Saei and Y Xu and GL Sabyasachi and BW Deng and YP Chen and GJ Cheng, ACS NANO, 9, 10018-10031 (2015). (DOI: 10.1021/acsnano.5b03601) (abstract)
Microfluidic Synthesis of Hybrid Nanoparticles with Controlled Lipid Layers: Understanding Flexibility-Regulated Cell-Nanoparticle Interaction, L Zhang and Q Feng and JL Wang and S Zhang and BQ Ding and YJ Wei and MD Dong and JY Ryu and TY Yoon and XH Shi and JS Sun and XY Jiang, ACS NANO, 9, 9912-9921 (2015). (DOI: 10.1021/acsnano.5b05792) (abstract)
Influence of Stone-Wales defects orientations on stability of graphene nanoribbons under a uniaxial compression strain, S Ebrahimi, SOLID STATE COMMUNICATIONS, 220, 17-20 (2015). (DOI: 10.1016/j.ssc.2015.06.020) (abstract)
Investigation of screening performance of banana screens using LIGGGHTS DEM solver, M Jahani and A Farzanegan and M Noaparast, POWDER TECHNOLOGY, 283, 32-47 (2015). (DOI: 10.1016/j.powtec.2015.05.016) (abstract)
Molecular Dynamics Simulation of Helium Atom Diffusion in Iron-Chromium Bicrystal Grain, A Abhishek and M Warrier and R Ganesh, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 68, 699-705 (2015). (DOI: 10.1007/s12666-014-0502-8) (abstract)
Investigation into diffusion induced plastic deformation behavior in hollow lithium ion battery electrode revealed by analytical model and atomistic simulation, J Li and QH Fang and H Wu and YW Liu and PH Wen, ELECTROCHIMICA ACTA, 178, 597-607 (2015). (DOI: 10.1016/j.electacta.2015.08.038) (abstract)
Molecular Insights into Aqueous NaCl Electrolytes Confined within Vertically-oriented Graphenes, Z Bo and HC Yang and S Zhang and JY Yang and JH Yan and KF Cen, SCIENTIFIC REPORTS, 5, 14652 (2015). (DOI: 10.1038/srep14652) (abstract)
Mechanism of dislocation channel-induced irradiation assisted stress corrosion crack initiation in austenitic stainless steel, MD McMurtrey and B Cui and I Robertson and D Farkas and GS Was, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 19, 305-314 (2015). (DOI: 10.1016/j.cossms.2015.04.001) (abstract)
Defects production and mechanical properties of typical metal engineering materials under neutron irradiation, J Liu and XB Tang and FD Chen and H Huang and H Li and YH Yang, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 58, 1753-1759 (2015). (DOI: 10.1007/s11431-015-5910-4) (abstract)
Positron lifetime calculation for possible defects in nanocrystalline copper, K Zhou and T Zhang and Z Wang, PHYSICA SCRIPTA, 90, 105701 (2015). (DOI: 10.1088/0031-8949/90/10/105701) (abstract)
Transport of Multicomponent Hydrocarbon Mixtures in Shale Organic Matter by Molecular Simulations, J Collell and G Galliero and R Vermorel and P Ungerer and M Yiannourakou and F Montel and M Pujol, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 22587-22595 (2015). (DOI: 10.1021/acs.jpcc.5b07242) (abstract)
Europium Effect on the Electron Transport in Graphene Ribbons, AD Bobadilla and LE Ocola and AV Sumant and M Kaminski and N Kumar and JM Seminario, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 22486-22495 (2015). (DOI: 10.1021/acs.jpcc.5b06499) (abstract)
Methods for Atomistic Simulations of Linear and Nonlinear Damping in Nanomechanical Resonators, Z Nourmohammadi and S Mukherjee and S Joshi and J Song and S Vengallatore, JOURNAL OF MICROELECTROMECHANICAL SYSTEMS, 24, 1462-1470 (2015). (DOI: 10.1109/JMEMS.2015.2411747) (abstract)
On the use of molecular dynamics simulation to calculate X-ray thermal diffuse scattering from molecular crystals, EJ Chan, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 48, 1420-1428 (2015). (DOI: 10.1107/S1600576715013242) (abstract)
Tuning Glass Transition in Polymer Nanocomposites with Functionalized Cellulose Nanocrystals through Nanoconfinement, X Qin and WJ Xia and R Sinko and S Keten, NANO LETTERS, 15, 6738-6744 (2015). (DOI: 10.1021/acs.nanolett.5b02588) (abstract)
Transferability and Nonbond Functional Form of Coarse Grained Force Field - Tested on Linear Alkanes, FL Cao and H Sun, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 4760-4769 (2015). (DOI: 10.1021/acs.jctc.5b00573) (abstract)
Estimating Error in Diffusion Coefficients Derived from Molecular Dynamics Simulations, G Pranami and MH Lamm, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 4586-4592 (2015). (DOI: 10.1021/acs.jctc.5b00574) (abstract)
Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds, KM Bal and EC Neyts, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 4545-4554 (2015). (DOI: 10.1021/acs.jctc.5b00597) (abstract)
Atomic Degradation and Wear of Thin Carbon Films Under High-Speed Sliding Contact Using Molecular Dynamics Simulation, JA Song and S Lee and J Lee and CD Yeo, TRIBOLOGY LETTERS, 60, 1 (2015). (DOI: 10.1007/s11249-015-0577-3) (abstract)
Energy Exchange Between the Discrete Breathers in Graphane, JA Baimova and SV Dmitriev, RUSSIAN PHYSICS JOURNAL, 58, 785-790 (2015). (DOI: 10.1007/s11182-015-0569-7) (abstract)
Atomistic simulation of electrical enhanced nanowelding of carbon nanotube to metal, XH Song and JB Liu and H Li and LP Zhao, MICROSYSTEM TECHNOLOGIES-MICRO-AND NANOSYSTEMS-INFORMATION STORAGE AND PROCESSING SYSTEMS, 21, 2215-2219 (2015). (DOI: 10.1007/s00542-014-2341-2) (abstract)
Fabrication of One-Dimensional Zigzag 6,6-Phenyl-C-61-Butyric Acid Methyl Ester Nanoribbons from Two-Dimensional Nanosheets, E Gracia- Espino and HR Barzegar and T Sharifi and AM Yan and A Zettl and T Wagberg, ACS NANO, 9, 10516-10522 (2015). (DOI: 10.1021/acsnano.5b04972) (abstract)
Comprehensive molecular dynamics simulations of the stacking fault tetrahedron interacting with a mixed dislocation at elevated temperature, HD Fan and QY Wang and CJ Ouyang, JOURNAL OF NUCLEAR MATERIALS, 465, 245-253 (2015). (DOI: 10.1016/j.jnucmat.2015.05.047) (abstract)
Redox condition in molten salts and solute behavior: A first-principles molecular dynamics study, HO Nam and D Morgan, JOURNAL OF NUCLEAR MATERIALS, 465, 224-235 (2015). (DOI: 10.1016/j.jnucmat.2015.05.028) (abstract)
Molecular dynamics modeling of atomic displacement cascades in 3C-SiC: Comparison of interatomic potentials, GD Samolyuk and YN Osetsky and RE Stoller, JOURNAL OF NUCLEAR MATERIALS, 465, 83-88 (2015). (DOI: 10.1016/j.jnucmat.2015.05.036) (abstract)
Piezoelectric effect on the intrinsic dissipation in oscillating gallium nitride nanobelts, J Zhang and SA Meguid, EPL, 112, 26003 (2015). (DOI: 10.1209/0295-5075/112/26003) (abstract)
Adsorption of hydrogen on single-walled carbon nanotubes with defects, S Ghosh and V Padmanabhan, DIAMOND AND RELATED MATERIALS, 59, 47-53 (2015). (DOI: 10.1016/j.diamond.2015.09.004) (abstract)
Molecular dynamics simulation of water transport through graphene-based nanopores: Flow behavior and structure characteristics, XP Yang and XN Yang and SY Liu, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 23, 1587-1592 (2015). (DOI: 10.1016/j.cjche.2015.05.015) (abstract)
Molecular Dynamics Modeling of Buckling Behavior of Hydrogenated Graphyne, A Montazeri and S Ebrahimi and A Rajabpour and H Rafii-Tabar, NANO, 10, 1550105 (2015). (DOI: 10.1142/S1793292015501052) (abstract)
Modelling Gas Adsorption in Porous Solids: Roles of Surface Chemistry and Pore Architecture, S Bonakala and S Balasubramanian, JOURNAL OF CHEMICAL SCIENCES, 127, 1687-1699 (2015). (DOI: 10.1007/s12039-015-0939-2) (abstract)
Interpolation effects in tabulated interatomic potentials, M Wen and SM Whalen and RS Elliott and EB Tadmor, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 074008 (2015). (DOI: 10.1088/0965-0393/23/7/074008) (abstract)
Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization, ZT Trautt and F Tavazza and CA Becker, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 074009 (2015). (DOI: 10.1088/0965-0393/23/7/074009) (abstract)
Evolution of Matrix-Twin Interfaces of (1012) Twin in Magnesium, A Ostapovets and A Serra, ACTA PHYSICA POLONICA A, 128, 661-663 (2015). (DOI: 10.12693/APhysPolA.128.661) (abstract)
Peeling Silicene From Model Silver Substrates in Molecular Dynamics Simulations, Z Qin and ZP Xu and MJ Buehler, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 82, 101003 (2015). (DOI: 10.1115/1.4030888) (abstract)
Modification of Pt/Co/Pt film properties by ion irradiation, KA Avchaciov and W Ren and F Djurabekova and K Nordlund and I Sveklo and A Maziewski, PHYSICAL REVIEW B, 92, 104109 (2015). (DOI: 10.1103/PhysRevB.92.104109) (abstract)
Using molecular dynamics simulations and finite element method to study the mechanical properties of nanotube reinforced polyethylene and polyketone, S Rouhi and Y Alizadeh and R Ansari and M Aryayi, MODERN PHYSICS LETTERS B, 29, 1550155 (2015). (DOI: 10.1142/S0217984915501559) (abstract)
Entropy-Driven Chiral Order in a System of Achiral Bent Particles, C Greco and A Ferrarini, PHYSICAL REVIEW LETTERS, 115, 147801 (2015). (DOI: 10.1103/PhysRevLett.115.147801) (abstract)
An enhanced version of the heat exchange algorithm with excellent energy conservation properties, P Wirnsberger and D Frenkel and C Dellago, JOURNAL OF CHEMICAL PHYSICS, 143, 124104 (2015). (DOI: 10.1063/1.4931597) (abstract)
Triptycene-modified linkers of MOFs for methane sorption enhancement: A molecular simulation study, EI Volkova and AV Vakhrushev and M Suyetin, CHEMICAL PHYSICS, 459, 14-18 (2015). (DOI: 10.1016/j.chemphys.2015.07.019) (abstract)
Nucleation of liquid droplets and voids in a stretched Lennard-Jones fcc crystal, VG Baidakov and AO Tipeev, JOURNAL OF CHEMICAL PHYSICS, 143, 124501 (2015). (DOI: 10.1063/1.4931108) (abstract)
Solvent controlled ion association in structured copolymers: Molecular dynamics simulations in dilute solutions, D Aryal and D Perahia and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 143, 124905 (2015). (DOI: 10.1063/1.4931657) (abstract)
Dependence of dislocation creation on tensile orientation in face- centered-cubic ductile metals under high strain rate loading, WW Pang and GC Zhang and XG Zhao and P Zhang, JOURNAL OF APPLIED PHYSICS, 118, 124301 (2015). (DOI: 10.1063/1.4930997) (abstract)
Ultrafast Chemistry under Nonequilibrium Conditions and the Shock to Deflagration Transition at the Nanoscale, MA Wood and MJ Cherukara and EM Kober and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 22008-22015 (2015). (DOI: 10.1021/acs.jpcc.5b05362) (abstract)
Designing new strategy for controlling DNA orientation in biosensors, C Feng and HM Ding and CL Ren and YQ Ma, SCIENTIFIC REPORTS, 5, 14415 (2015). (DOI: 10.1038/srep14415) (abstract)
Confined KCl Solution between Two Mica Surfaces: Equilibrium and Frictional Properties, A Dequidt and J Devemy and P Malfreyt, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 22080-22085 (2015). (DOI: 10.1021/acs.jpcc.5b06880) (abstract)
What Determines the Location of a Small Solute in a Nanoconfined Liquid?, RH Wells and WH Thompson, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 12446-12454 (2015). (DOI: 10.1021/acs.jpcb.5b04770) (abstract)
Giant Thermal Rectification from Polyethylene Nanofiber Thermal Diodes, T Zhang and TF Luo, SMALL, 11, 4657-4665 (2015). (DOI: 10.1002/smll.201501127) (abstract)
The defect-induced fracture behaviors of hexagonal boron-nitride monolayer nanosheets under uniaxial tension, QL Xiong and ZH Li and XG Tian, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 48, 375502 (2015). (DOI: 10.1088/0022-3727/48/37/375502) (abstract)
A molecular dynamics investigation of buckling behaviour of hydrogenated graphene, A Montazeri and S Ebrahimi and H Rafii-Tabar, MOLECULAR SIMULATION, 41, 1212-1218 (2015). (DOI: 10.1080/08927022.2014.968849) (abstract)
A Multiscale Model for the Quasi-Static Thermo-Plastic Behavior of Highly Cross-Linked Glassy Polymers, N Vu-Bac and MA Bessa and T Rabczuk and WK Liu, MACROMOLECULES, 48, 6713-6723 (2015). (DOI: 10.1021/acs.macromol.5b01236) (abstract)
Mechanisms of metastable states in CuZr systems with glass-like structures, WX Song and SJ Zhao and G Wang, JOURNAL OF CHEMICAL PHYSICS, 143, 114503 (2015). (DOI: 10.1063/1.4930596) (abstract)
Investigating the atomic level influencing factors of glass forming ability in NiAl and CuZr metallic glasses, S Sedighi and DW Kirk and CV Singh and SJ Thorpe, JOURNAL OF CHEMICAL PHYSICS, 143, 114509 (2015). (DOI: 10.1063/1.4931112) (abstract)
Suppressed thermal conductivity of ultrathin carbon nanotube(2,1) upon hydrogenation, TT Zhang and LY Zhu and GB Chen, JOURNAL OF CHEMICAL PHYSICS, 143, 114710 (2015). (DOI: 10.1063/1.4931412) (abstract)
Shock melting method to determine melting curve by molecular dynamics: Cu, Pd, and Al, ZL Liu and XL Zhang and LC Cai, JOURNAL OF CHEMICAL PHYSICS, 143, 114101 (2015). (DOI: 10.1063/1.4930974) (abstract)
Finite-size and truncation effects for microscopic expressions for the temperature at equilibrium and nonequilibrium, A Lervik and O Wilhelmsen and TT Trinh and HR Nagel, JOURNAL OF CHEMICAL PHYSICS, 143, 114106 (2015). (DOI: 10.1063/1.4930540) (abstract)
Communication: When does a branched polymer become a particle?, A Chremos and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 143, 111104 (2015). (DOI: 10.1063/1.4931483) (abstract)
Kapitza resistance at segregated boundaries in beta-SiC, N Goel and EB Webb and A Oztekin and JM Rickman and S Neti, JOURNAL OF APPLIED PHYSICS, 118, 115101 (2015). (DOI: 10.1063/1.4931055) (abstract)
Molecular dynamics simulation of twin boundary effect on deformation of Cu nanopillars, G Sainath and BK Choudhary, PHYSICS LETTERS A, 379, 1902-1905 (2015). (DOI: 10.1016/j.physleta.2015.05.027) (abstract)
Effects of surface atomistic modification on mechanical properties of gold nanowires, XY Sun and YJ Xu and GF Wang and YT Gu and XQ Feng, PHYSICS LETTERS A, 379, 1893-1897 (2015). (DOI: 10.1016/j.physleta.2015.04.015) (abstract)
Thermal transport in MoS2/Graphene hybrid nanosheets, ZW Zhang and YE Xie and Q Peng and YP Chen, NANOTECHNOLOGY, 26, 375402 (2015). (DOI: 10.1088/0957-4484/26/37/375402) (abstract)
Elastic constants and dynamics in nematic liquid crystals, A Humpert and MP Allen, MOLECULAR PHYSICS, 113, 2680-2692 (2015). (DOI: 10.1080/00268976.2015.1067730) (abstract)
Towards resolving the anonymity of pyramidal slip in magnesium, HD Fan and JA El-Awady, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 644, 318-324 (2015). (DOI: 10.1016/j.msea.2015.07.080) (abstract)
Peeling of multilayer graphene creates complex interlayer sliding patterns, T Korhonen and P Koskinen, PHYSICAL REVIEW B, 92, 115427 (2015). (DOI: 10.1103/PhysRevB.92.115427) (abstract)
Computational Study of Pressure-Driven Gas Transport in Nanostructured Carbons: An Alternative Approach, K Chae and LP Huang, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 12299-12307 (2015). (DOI: 10.1021/acs.jpcb.5b05464) (abstract)
Simulation of the Elastic and Ultimate Tensile Properties of Diamond, Graphene, Carbon Nanotubes, and Amorphous Carbon Using a Revised ReaxFF Parametrization, BD Jensen and KE Wise and GM Odegard, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 9710-9721 (2015). (DOI: 10.1021/acs.jpca.5b05889) (abstract)
Segregation Structures and Miscellaneous Diffusions for Ethanol/Water Mixtures in Graphene-Based Nanoscale Pores, MY Zhao and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 21664-21673 (2015). (DOI: 10.1021/acs.jpcc.5b03307) (abstract)
Carbyne Fiber Synthesis within Evaporating Metallic Liquid Carbon, CB Cannella and N Goldman, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 21605-21611 (2015). (DOI: 10.1021/acs.jpcc.5b03781) (abstract)
Ligand-Conformation Energy Landscape of Thiolate-Protected Gold Nanoclusters, RH Ouyang and DE Jiang, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 21555-21560 (2015). (DOI: 10.1021/acs.jpcc.5b06994) (abstract)
INVITED ARTICLE Molecular dynamics simulations of alkyl substituted nanographene crystals, OG Ziogos and DN Theodorou, MOLECULAR PHYSICS, 113, 2776-2790 (2015). (DOI: 10.1080/00268976.2014.996617) (abstract)
Packing concave molecules in crystals and amorphous solids: on the connection between shape and local structure, C Jennings and M Ramsay and T Hudson and P Harrowell, MOLECULAR PHYSICS, 113, 2755-2769 (2015). (DOI: 10.1080/00268976.2015.1046528) (abstract)
Diffusion in bulk liquids: finite-size effects in anisotropic systems, A Botan and V Marry and B Rotenberg, MOLECULAR PHYSICS, 113, 2674-2679 (2015). (DOI: 10.1080/00268976.2015.1021730) (abstract)
Beating the amorphous limit in thermal conductivity by superlattices design, H Mizuno and S Mossa and JL Barrat, SCIENTIFIC REPORTS, 5, 14116 (2015). (DOI: 10.1038/srep14116) (abstract)
Dynamical crossover line in supercritical water, YD Fomin and VN Ryzhov and EN Tsiok and VV Brazhkin, SCIENTIFIC REPORTS, 5, 14234 (2015). (DOI: 10.1038/srep14234) (abstract)
Disclination mediated dynamic recrystallization in metals at low temperature, M Aramfard and C Deng, SCIENTIFIC REPORTS, 5, 14215 (2015). (DOI: 10.1038/srep14215) (abstract)
A molecular simulation study of the glass transition of cross-linked poly(dicyclopentadiene) networks, RM Elder and JW Andzelm and TW Sirk, CHEMICAL PHYSICS LETTERS, 637, 103-109 (2015). (DOI: 10.1016/j.cplett.2015.07.058) (abstract)
Impact of confinement on proteins concentrated in lithocholic acid based organic nanotubes, Q Lu and Y Kim and N Bassim and GE Collins, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 454, 97-104 (2015). (DOI: 10.1016/j.jcis.2015.05.004) (abstract)
Molecular dynamics study of growth and interface structure during aluminum deposition on Ni(100) substrate, A Hassani and A Makan and K Sbiaai and A Tabyaoui and A Hasnaoui, APPLIED SURFACE SCIENCE, 349, 785-791 (2015). (DOI: 10.1016/j.apsusc.2015.05.076) (abstract)
Multi-resolution flow simulations by smoothed particle hydrodynamics via domain decomposition, X Bian and Z Li and GE Karniadakis, JOURNAL OF COMPUTATIONAL PHYSICS, 297, 132-155 (2015). (DOI: 10.1016/j.jcp.2015.04.044) (abstract)
Molecular dynamic simulation of high-quality hydrogen storage in pillared bilayer graphene bubble structure, H Jiang and XL Cheng and H Zhang and YJ Tang and CX Zhao, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1068, 97-103 (2015). (DOI: 10.1016/j.comptc.2015.06.030) (abstract)
Design and analysis of sandwiched fullerene-graphene composites using molecular dynamics simulations, M Kirca, COMPOSITES PART B-ENGINEERING, 79, 513-520 (2015). (DOI: 10.1016/j.compositesb.2015.04.050) (abstract)
Heterogeneous Diffusion of Alkanes in the Hierarchical Metal-Organic Framework NU-1000, E Vargas and RQ Snurr, LANGMUIR, 31, 10056-10065 (2015). (DOI: 10.1021/acs.langmuir.5b02420) (abstract)
Verification of a multiscale surface stress model near voids in copper under the load induced by external high electric field, S Vigonski and M Veske and A Aabloo and F Djurabekova and V Zadin, APPLIED MATHEMATICS AND COMPUTATION, 267, 476-486 (2015). (DOI: 10.1016/j.amc.2015.01.102) (abstract)
Macroscopic and Microscopic Analyses of Hydrophobic Modification of Rubbers with Silica Nanoparticles, Y Ye and C Zhang and M Tian and ZJ Du and JG Mi, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 20957-20966 (2015). (DOI: 10.1021/acs.jpcc.5b05865) (abstract)
Swelling Properties of Montmorillonite and Beidellite Clay Minerals from Molecular Simulation: Comparison of Temperature, Interlayer Cation, and Charge Location Effects, SL Teich-McGoldrick and JA Greathouse and CF Jove-Colon and RT Cygan, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 20880-20891 (2015). (DOI: 10.1021/acs.jpcc.5b03253) (abstract)
Electrochemical Model for Ionic Liquid Electrolytes in Lithium Batteries, K Yoo and A Deshpande and S Banerjee and P Dutta, ELECTROCHIMICA ACTA, 176, 301-310 (2015). (DOI: 10.1016/j.electacta.2015.07.003) (abstract)
Rich collision dynamics of soft and sticky crystalline nanoparticles: Numerical experiments, Y Takato and ME Benson and S Sen, PHYSICAL REVIEW E, 92, 032403 (2015). (DOI: 10.1103/PhysRevE.92.032403) (abstract)
Molecular Simulation Study of the Solubility, Diffusivity and Permselectivity of Pure and Binary Mixtures of CO2 and CH4 in the Ionic Liquid 1-n-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, S Budhathoki and JK Shah and EJ Maginn, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 54, 8821-8828 (2015). (DOI: 10.1021/acs.iecr.5b02500) (abstract)
Molecular Crowding Increases Knots Abundance in Linear Polymers, G D'Adamo and C Micheletti, MACROMOLECULES, 48, 6337-6346 (2015). (DOI: 10.1021/acs.macromol.5b01323) (abstract)
Entanglements in Lamellar Phases of Diblock Copolymers, V Sethuraman and D Kipp and V Ganesan, MACROMOLECULES, 48, 6321-6328 (2015). (DOI: 10.1021/acs.macromol.5b01241) (abstract)
A mechanistic study of impurity segregation at silicon grain boundaries, P Kashammer and T Sinno, JOURNAL OF APPLIED PHYSICS, 118, 095301 (2015). (DOI: 10.1063/1.4929637) (abstract)
Anion Receptor Design: Exploiting Outer-Sphere Coordination Chemistry To Obtain High Selectivity for Chloridometalates over Chloride, I Carson and KJ MacRuary and ED Doidge and RJ Ellis and RA Grant and RJ Gordon and JB Love and CA Morrison and GS Nichol and PA Tasker and AM Wilson, INORGANIC CHEMISTRY, 54, 8685-8692 (2015). (DOI: 10.1021/acs.inorgchem.5b01317) (abstract)
Anisotropy in surface-in bated melting of the triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene: A molecular dynamics study, N Mathew and TD Sewell and DL Thompson, JOURNAL OF CHEMICAL PHYSICS, 143, 094706 (2015). (DOI: 10.1063/1.4929806) (abstract)
Orientational anisotropy in simulated vapor-deposited molecular glasses, I Lyubimov and L Antony and DM Walters and D Rodney and MD Ediger and JJ de Pablo, JOURNAL OF CHEMICAL PHYSICS, 143, 094502 (2015). (DOI: 10.1063/1.4928523) (abstract)
Evaporation of water droplets on Pt-surface in presence of external electric field-A molecular dynamics study, A Hens and G Biswas and S De, JOURNAL OF CHEMICAL PHYSICS, 143, 094702 (2015). (DOI: 10.1063/1.4929784) (abstract)
Strain-induced structural modifications and size-effects in silica nanowires, C Tang and LP Davila, JOURNAL OF APPLIED PHYSICS, 118, 094302 (2015). (DOI: 10.1063/1.4929875) (abstract)
An analytical bond-order potential for carbon, XW Zhou and DK Ward and ME Foster, JOURNAL OF COMPUTATIONAL CHEMISTRY, 36, 1719-1735 (2015). (DOI: 10.1002/jcc.23949) (abstract)
Plastic deformation in nanoporous aluminum subjected to high-rate uniaxial compression, MJ Diwu and XM Hu, ACTA PHYSICA SINICA, 64, 170201 (2015). (DOI: 10.7498/aps.64.170201) (abstract)
Dominant structural defects in amorphous silicon, P Dagenais and LJ Lewis and S Roorda, JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 345004 (2015). (DOI: 10.1088/0953-8984/27/34/345004) (abstract)
Crumpling deformation regimes of monolayer graphene on substrate: a molecular mechanics study, T Al-Mulla and Z Qin and MJ Buehler, JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 345401 (2015). (DOI: 10.1088/0953-8984/27/34/345401) (abstract)
A Polymer-Brush-Based Nanovalve Controlled by Nanoparticle Additives: Design Principles, RD Coalson and AE Nasrabad and D Jasnow and A Zilman, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 11858-11866 (2015). (DOI: 10.1021/acs.jpcb.5b02623) (abstract)
Probing Thermal Conductivity of Fullerene C-60 Hosting a Single Water Molecule, Y Gao and BX Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 20466-20473 (2015). (DOI: 10.1021/acs.jpcc.5b05663) (abstract)
Local Field Factors and Dielectric Properties of Liquid Benzene, N Davari and CD Daub and PO Astrand and M Unge, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 11839-11845 (2015). (DOI: 10.1021/acs.jpcb.5b07043) (abstract)
Self-Assembly of Cations in Aqueous Solutions of Hydroxyl- Functionalized Ionic Liquids: Molecular Dynamics Studies, S Palchowdhury and BL Bhargava, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 11815-11824 (2015). (DOI: 10.1021/acs.jpcb.5b06151) (abstract)
Will It Be Beneficial To Simulate the Antifreeze Proteins at Ice Freezing Condition or at Lower Temperature?, RK Kar and A Bhunia, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 11485-11495 (2015). (DOI: 10.1021/acs.jpcb.5b04919) (abstract)
Nanomechanics of RDX Single Crystals by Force-Displacement Measurements and Molecular Dynamics Simulations, NS Weingarten and RC Sausa, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 9338-9351 (2015). (DOI: 10.1021/acs.jpca.5b04876) (abstract)
Diffusion of N-2, O-2, H2S and SO2 in MFI and 4A zeolites by molecular dynamics simulations, YX Sun and S Han, MOLECULAR SIMULATION, 41, 1095-1109 (2015). (DOI: 10.1080/08927022.2014.945082) (abstract)
Quantifying uncertainty in molecular dynamics simulations of grain boundary migration, CP Race, MOLECULAR SIMULATION, 41, 1069-1073 (2015). (DOI: 10.1080/08927022.2014.935774) (abstract)
Molecular Dynamics-Continuum Hybrid Simulation for the Impingement of Droplet on a Liquid Film, WJ Zhou and ZQ Yu and ZZ Li and YL He and WQ Tao, NUMERICAL HEAT TRANSFER PART A-APPLICATIONS, 68, 512-525 (2015). (DOI: 10.1080/10407782.2014.986403) (abstract)
Novel mechanical behaviors of wurtzite CdSe nanowires, B Fu and L Chen and YQ Xie and J Feng and X Ye, JOURNAL OF NANOPARTICLE RESEARCH, 17, 354 (2015). (DOI: 10.1007/s11051-015-3160-9) (abstract)
Closed and open-ended stacking fault tetrahedra formation along the interfaces of Cu-Al nanolayered metals, RZ Li and HB Chew, PHILOSOPHICAL MAGAZINE, 95, 2747-2763 (2015). (DOI: 10.1080/14786435.2015.1077283) (abstract)
Development of an informatics infrastructure for data exchange of biomolecular simulations: Architecture, data models and ontology, JC Thibault and DR Roe and K Eilbeck and TE Cheatham and JC Facelli, SAR AND QSAR IN ENVIRONMENTAL RESEARCH, 26, 577-593 (2015). (DOI: 10.1080/1062936X.2015.1076515) (abstract)
Stagnation accommodated global plasticity in nanoglass composites, L Yao and ZH Jin, SCRIPTA MATERIALIA, 106, 46-51 (2015). (DOI: 10.1016/j.scriptamat.2015.05.002) (abstract)
Atomistic simulation study of mechanical properties of periodic graphene nanobuds, A Fereidoon and M Khorasani and MD Ganji and F Memarian, COMPUTATIONAL MATERIALS SCIENCE, 107, 163-169 (2015). (DOI: 10.1016/j.commatsci.2015.05.004) (abstract)
Contributions of strain relaxation and interface modes to thermal transport in superlattices, V Rashidi and KP Pipe, COMPUTATIONAL MATERIALS SCIENCE, 107, 151-156 (2015). (DOI: 10.1016/j.commatsci.2015.04.056) (abstract)
Sputtering of cubic metal crystals by low-energy xenon-ions, ES Wise and MS Liu and T Miller, COMPUTATIONAL MATERIALS SCIENCE, 107, 102-109 (2015). (DOI: 10.1016/j.commatsci.2015.05.008) (abstract)
A molecular dynamics study of helium diffusion and clustering in fcc nickel, CB Wang and CL Ren and W Zhang and HF Gong and P Huai and ZY Zhu and HQ Deng and WY Hu, COMPUTATIONAL MATERIALS SCIENCE, 107, 54-57 (2015). (DOI: 10.1016/j.commatsci.2015.05.017) (abstract)
Filter width and uncertainty estimation in continuum modeling of particle phases, JA Simeonov and S Bateman and J Calantoni, INTERNATIONAL JOURNAL OF MULTIPHASE FLOW, 74, 79-83 (2015). (DOI: 10.1016/j.ijmultiphaseflow.2015.03.025) (abstract)
Molecular dynamics simulations of the reaction mechanism in Ni/Al reactive intermetallics, MJ Cherukara and TP Weihs and A Strachan, ACTA MATERIALIA, 96, 1-9 (2015). (DOI: 10.1016/j.actamat.2015.06.008) (abstract)
Melting and shock wave creation in uranium oxide due to Coulomb explosion after a pulsed ionization, ZY Li and D Chen and L Shao, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 358, 65-71 (2015). (DOI: 10.1016/j.nimb.2015.04.077) (abstract)
Numerical study of one-dimensional compression in granular materials, JCL Perez and CY Kwok and C O'Sullivan and X Huang and KJ Hanley, GEOTECHNIQUE LETTERS, 5, 96-103 (2015). (DOI: 10.1680/geolett.14.00107) (abstract)
A low-disturbance nonequilibrium molecular dynamics algorithm applied to the determination of thermal conductivities, FA Furtado and CRA Abreu and FW Tavares, AICHE JOURNAL, 61, 2881-2890 (2015). (DOI: 10.1002/aic.14803) (abstract)
Determination of subcellular compartment sizes for estimating dose variations in radiotherapy, CM Poole and A Ahnesjo and SA Enger, RADIATION PROTECTION DOSIMETRY, 166, 361-364 (2015). (DOI: 10.1093/rpd/ncv305) (abstract)
Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations, ZY Fan and LFC Pereira and HQ Wang and JC Zheng and D Donadio and A Harju, PHYSICAL REVIEW B, 92, 094301 (2015). (DOI: 10.1103/PhysRevB.92.094301) (abstract)
Molecular dynamic simulation of low-energy FIB irradiation induced damage in diamond, Z Tong and ZW Xu and W Wu and XC Luo, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 358, 38-44 (2015). (DOI: 10.1016/j.nimb.2015.05.023) (abstract)
Energetics and kinetics unveiled on helium cluster growth in tungsten, JL Wang and LL Niu and XL Shu and Y Zhang, NUCLEAR FUSION, 55, 092003 (2015). (DOI: 10.1088/0029-5515/55/9/092003) (abstract)
Defect- and dopant-controlled carbon nanotubes fabricated by self- assembly of graphene nanoribbons, C Zhang and SH Chen, NANO RESEARCH, 8, 2988-2997 (2015). (DOI: 10.1007/s12274-015-0804-0) (abstract)
Kapitza Resistance between Few-Layer Graphene and Water: Liquid Layering Effects, D Alexeev and J Chen and JH Walther and KP Giapis and P Angelikopoulos and P Koumoutsakos, NANO LETTERS, 15, 5744-5749 (2015). (DOI: 10.1021/acs.nanolett.5b03024) (abstract)
Failure criterion for graphene in biaxial loading-a molecular dynamics study, H Yazdani and K Hatami, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 065004 (2015). (DOI: 10.1088/0965-0393/23/6/065004) (abstract)
Molecular Dynamics Simulation of Sintering Dynamics of Many TiO Nanoparticles, Q Mao and KH Luo, JOURNAL OF STATISTICAL PHYSICS, 160, 1696-1708 (2015). (DOI: 10.1007/s10955-015-1304-z) (abstract)
Structural changes in liquid Fe and Fe-B alloy on cooling, DV Louzguine-Luzgin and K Georgarakis and A Tsarkov and A Solonin and V Honkimaki and L Hennet and AR Yavari, JOURNAL OF MOLECULAR LIQUIDS, 209, 233-238 (2015). (DOI: 10.1016/j.molliq.2015.05.062) (abstract)
Effects of Free Surface Evaporation on Water Nanodroplet Wetting Kinetics: A Molecular Dynamics Study, G Lu and YY Duan and XD Wang, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 137, 091001 (2015). (DOI: 10.1115/1.4030200) (abstract)
On force fields for molecular dynamics simulations of crystalline silica, BJ Cowen and MS El-Genk, COMPUTATIONAL MATERIALS SCIENCE, 107, 88-101 (2015). (DOI: 10.1016/j.commatsci.2015.05.018) (abstract)
Molecular dynamics simulations of void shrinkage in gamma-TiAl single crystal, XT Xu and FL Tang and HT Xue and WY Yu and L Zhu and ZY Rui, COMPUTATIONAL MATERIALS SCIENCE, 107, 58-65 (2015). (DOI: 10.1016/j.commatsci.2015.05.007) (abstract)
Molecular dynamics simulations of structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces, GZ He and MY Zhang and Q Zhou and G Pan, CHEMOSPHERE, 134, 272-278 (2015). (DOI: 10.1016/j.chemosphere.2015.04.056) (abstract)
Defect-induced carbon nanoscroll formation, J Wallace and L Shao, CARBON, 91, 96-102 (2015). (DOI: 10.1016/j.carbon.2015.04.012) (abstract)
Tuning the thermal conductivity of multi-layer graphene with interlayer bonding and tensile strain, TY Guo and ZD Sha and XJ Liu and G Zhang and TF Guo and QX Pei and YW Zhang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 120, 1275-1281 (2015). (DOI: 10.1007/s00339-015-9373-z) (abstract)
Liquid li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom method, M Chen and JR Vella and AZ Panagiotopoulos and PG Debenedetti and FH Stillinger and EA Carter, AICHE JOURNAL, 61, 2841-2853 (2015). (DOI: 10.1002/aic.14795) (abstract)
Mechanical response of nanocrystalline platinum via molecular dynamics: size effects in bulk versus thin-film samples, HJ Kim and A Strachan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 065012 (2015). (DOI: 10.1088/0965-0393/23/6/065012) (abstract)
Atomistic study on the cross-slip process of a screw < a > dislocation in magnesium, M Itakura and H Kaburaki and M Yamaguchi and T Tsuru, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 065002 (2015). (DOI: 10.1088/0965-0393/23/6/065002) (abstract)
Atomistic modeling of thermomechanical properties of SWNT/Epoxy nanocomposites, N Fasanella and V Sundararaghavan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 065003 (2015). (DOI: 10.1088/0965-0393/23/6/065003) (abstract)
An embedded atom method potential of beryllium (vol 21, 085001, 2013), A Agrawal and R Mishra and L Ward and KM Flores and W Windl, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 069501 (2015). (DOI: 10.1088/0965-0393/23/6/069501) (abstract)
Atomistic-Continuum Hybrid Simulation of Heat Transfer Between Argon Flow and Copper Plates, YJ Mao and YW Zhang and CL Chen, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 137, 091011 (2015). (DOI: 10.1115/1.4030224) (abstract)
A quasistatic implementation of the concurrent atomistic-continuum method for FCC crystals, SZ Xu and R Che and LM Xiong and YP Chen and DL McDowell, INTERNATIONAL JOURNAL OF PLASTICITY, 72, 91-126 (2015). (DOI: 10.1016/j.ijplas.2015.05.007) (abstract)
Graphene Young's modulus: Molecular mechanics and DFT treatments, F Memarian and A Fereidoon and MD Ganji, SUPERLATTICES AND MICROSTRUCTURES, 85, 348-356 (2015). (DOI: 10.1016/j.spmi.2015.06.001) (abstract)
Comparative molecular dynamics study of fcc-Al hydrogen embrittlement, O Verners and G Psofogiannakis and ACT van Duin, CORROSION SCIENCE, 98, 40-49 (2015). (DOI: 10.1016/j.corsci.2015.05.008) (abstract)
Homogeneity and composition of AlInGaN: A multiprobe nanostructure study, FF Krause and JP Ahl and D Tytko and PP Choi and R Egoavil and M Schowalter and T Mehrtens and K Muller-Caspary and J Verbeeck and D Raabe and J Hertkorn and K Engl and A Rosenauer, ULTRAMICROSCOPY, 156, 29-36 (2015). (DOI: 10.1016/j.ultramic.2015.04.012) (abstract)
Nucleation of dislocations in aluminum alloys with copper, IA Bryukhanov and VL Kovalev and AV Larin, PHYSICS OF THE SOLID STATE, 57, 1807-1817 (2015). (DOI: 10.1134/S106378341509005X) (abstract)
Epitaxial Post-Implant Recrystallization in Germanium Nanowires, RA Kelly and B Liedke and S Baldauf and A Gangnaik and S Biswas and Y Georgiev and JD Holmes and M Posselt and N Petkov, CRYSTAL GROWTH & DESIGN, 15, 4581-4590 (2015). (DOI: 10.1021/acs.cgd.5b00836) (abstract)
Molecular-based nonlinear viscoelastic chemomechanical model incorporating thermal denaturation kinetics of collagen fibrous biomaterials, A Mlyniec and KA Tomaszewski and EM Spiesz and T Uhl, POLYMER DEGRADATION AND STABILITY, 119, 87-95 (2015). (DOI: 10.1016/j.polymdegradstab.2015.05.005) (abstract)
COUPLING DISCRETE ELEMENT MODELS OF CERAMIC BREEDER PEBBLE BEDS TO THERMOFLUID MODELS OF HELIUM PURGE GAS USING VOLUME-AVERAGED NAVIER- STOKES AND THE LATTICE-BOLTZMANN METHOD, JT Van Lew and A Ying and M Abdou, FUSION SCIENCE AND TECHNOLOGY, 68, 288-294 (2015). (DOI: 10.13182/FST14-937) (abstract)
Mechanical modeling of graphene using the three-layer-mesh bridging domain method, A Sadeghirad and NH Su and F Liu, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 294, 278-298 (2015). (DOI: 10.1016/j.cma.2015.06.001) (abstract)
Modeling Stretching-Induced Immiscibility in Nonmonodisperse Polymer Systems, QL Lei and JW Feng and HM Ding and CL Ren and YQ Ma, ACS MACRO LETTERS, 4, 1033-1038 (2015). (DOI: 10.1021/acsmacrolett.5b00469) (abstract)
Three-dimensional modal analysis of carbon nanocones using molecular dynamics simulation, A Narjabadifam and F Vakili-Tahami and M Zehsaz and MMS Fakhrabadi, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 33, 051805 (2015). (DOI: 10.1116/1.4929440) (abstract)
Simple, admissible, and accurate approximants of the inverse Langevin and Brillouin functions, relevant for strong polymer deformations and flows, M Kroger, JOURNAL OF NON-NEWTONIAN FLUID MECHANICS, 223, 77-87 (2015). (DOI: 10.1016/j.jnnfm.2015.05.007) (abstract)
Nanoindentation Models of Monolayer Graphene and Graphyne under Point Load Pattern Studied by Molecular Dynamics, L Xiang and J Wu and SY Ma and F Wang and KW Zhang, CHINESE PHYSICS LETTERS, 32, 096801 (2015). (DOI: 10.1088/0256-307X/32/9/096801) (abstract)
Contributions of mass and bond energy difference and interface defects on thermal boundary conductance, C Choi and N Roberts, AIP ADVANCES, 5, 097160 (2015). (DOI: 10.1063/1.4931640) (abstract)
Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separations, LC Lin and JC Grossman, NATURE COMMUNICATIONS, 6, 8335 (2015). (DOI: 10.1038/ncomms9335) (abstract)
ReaxFF molecular dynamics study on oxidation behavior of 3C-SiC: Polar face effects, Y Sun and YJ Liu and F Xu, CHINESE PHYSICS B, 24, 096203 (2015). (DOI: 10.1088/1674-1056/24/9/096203) (abstract)
Optimizing nanostructure to achieve high dielectric response with low loss in strongly dipolar polymers, Y Thakur and R Dong and MR Lin and S Wu and ZX Cheng and Y Hou and J Bernholc and QM Zhang, NANO ENERGY, 16, 227-234 (2015). (DOI: 10.1016/j.nanoen.2015.06.021) (abstract)
Molecular simulation of natural gas transport and storage in shale rocks with heterogeneous nano-pore structures, S He and Y Jiang and JC Conrad and G Qin, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 133, 401-409 (2015). (DOI: 10.1016/j.petrol.2015.06.029) (abstract)
Mechanical Behaviour of Cu-Zr-Al Glassy Nano-Wires, N Yedla and S Pal and A Kumar, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 12, 2332-2338 (2015). (DOI: 10.1166/jctn.2015.4029) (abstract)
Racheting Behaviour of Copper Nano-Wire by Classical Molecular Dynamics Simulations, S Pal and DZ Kamal and N Yedla and K Dutta, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 12, 2264-2267 (2015). (DOI: 10.1166/jctn.2015.4017) (abstract)
Nanoporous graphene oxide membrane and its application in molecular sieving, SM Fatemi and M Arabieh and H Sepehrian, CARBON LETTERS, 16, 183-191 (2015). (DOI: 10.5714/CL.2015.16.3.183) (abstract)
Relaxation of moire patterns for slightly misaligned identical lattices: graphene on graphite, MM van Wijk and A Schuring and MI Katsnelson and A Fasolino, 2D MATERIALS, 2, 034010 (2015). (DOI: 10.1088/2053-1583/2/3/034010) (abstract)
Microstructure of the poiseuille flow in a model nanofluid by molecular dynamics simulation, N Razmara, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 56, 894-900 (2015). (DOI: 10.1134/S002189441505017X) (abstract)
Crack growth prediction and cohesive zone modeling of single crystal aluminum-a molecular dynamics study, VK Sutrakar and N Subramanya and DR Mahapatra, ADVANCES IN NANO RESEARCH, 3, 143-168 (2015). (DOI: 10.12989/anr.2015.3.3.143) (abstract)
Molecular dynamics simulations on the shear viscosity of Al2O3 nanofluids, ZY Lou and ML Yang, COMPUTERS & FLUIDS, 117, 17-23 (2015). (DOI: 10.1016/j.compfluid.2015.05.006) (abstract)
Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility, Q An and WA Goddard, PHYSICAL REVIEW LETTERS, 115, 105501 (2015). (DOI: 10.1103/PhysRevLett.115.105501) (abstract)
The dynamics of TiNx (x=1-3) admolecule interlayer and intralayer transport on TiN/TiN(001) islands, D Edstrom and DG Sangiovanni and L Hultman and I Petrov and JE Greene and V Chirita, THIN SOLID FILMS, 589, 133-144 (2015). (DOI: 10.1016/j.tsf.2015.05.013) (abstract)
Investigation of focused ion beam induced damage in single crystal diamond tools, Z Tong and XC Luo, APPLIED SURFACE SCIENCE, 347, 727-735 (2015). (DOI: 10.1016/j.apsusc.2015.04.120) (abstract)
Molecular dynamics simulation on the fabrication of graphene nanoscrolls with ferromagnetic nanowire templates, SP Huang and M Feng and B Wang and XXX Xu and XW Cao and YF Wang, APPLIED SURFACE SCIENCE, 347, 162-168 (2015). (DOI: 10.1016/j.apsusc.2015.04.069) (abstract)
Phonon properties of graphene derived from molecular dynamics simulations, EN Koukaras and G Kalosakas and C Galiotis and K Papagelis, SCIENTIFIC REPORTS, 5, 12923 (2015). (DOI: 10.1038/srep12923) (abstract)
Pattern formation in binary fluid mixtures induced by short-range competing interactions, C Bores and E Lomba and A Perera and NG Almarza, JOURNAL OF CHEMICAL PHYSICS, 143, 084501 (2015). (DOI: 10.1063/1.4928524) (abstract)
Modeling high-temperature diffusion of gases in micro and mesoporous amorphous carbon, R Ranganathan and S Rokkam and T Desai and P Keblinski and P Cross and R Burnes, JOURNAL OF CHEMICAL PHYSICS, 143, 084701 (2015). (DOI: 10.1063/1.4928633) (abstract)
Role of force-constant difference in phonon scattering by nano- precipitates in PbTe, XL Yang and J Carrete and Z Wang, JOURNAL OF APPLIED PHYSICS, 118, 085701 (2015). (DOI: 10.1063/1.4928811) (abstract)
Diffusion of Small Solute Particles in Viscous Liquids: Cage Diffusion, a Result of Decoupling of Solute-Solvent Dynamics, Leads to Amplification of Solute Diffusion, S Acharya and MK Nandi and A Mandal and S Sarkar and SM Bhattacharyya, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 11169-11175 (2015). (DOI: 10.1021/acs.jpcb.5b03034) (abstract)
Hexagonal Boron Nitride with Designed Nanopores as a High-Efficiency Membrane for Separating Gaseous Hydrogen from Methane, YD Zhang and O Shi and YZ Liu and YH Wang and ZS Meng and CY Xiao and KM Deng and DW Rao and RF Lu, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 19826-19831 (2015). (DOI: 10.1021/acs.jpcc.5b04918) (abstract)
Water Mediated Interactions and the Protein Folding Phase Diagram in the Temperature-Pressure Plane, BJ Sirovetz and NP Schafer and PG Wolynes, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 11416-11427 (2015). (DOI: 10.1021/acs.jpcb.5b03828) (abstract)
A Refined All-Atom Potential for lmidazolium-Based Room Temperature Ionic Liquids: Acetate, Dicyanamide, and Thiocyanate Anions, A Mondal and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 11041-11051 (2015). (DOI: 10.1021/acs.jpcb.5b02272) (abstract)
Glass-Like Slow Dynamics in a Colloidal Solid with Multiple Ground States, C Mondal and S Karmakar and S Sengupta, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 10902-10910 (2015). (DOI: 10.1021/jp512952u) (abstract)
Morphology of Liquid-Liquid Phase Separated Aerosols, YQ Qiu and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137, 10642-10651 (2015). (DOI: 10.1021/jacs.5b05579) (abstract)
Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases, A Kumar and A Chernatynskiy and T Liang and K Choudhary and MJ Noordhoek and YT Cheng and SR Phillpot and SB Sinnott, JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 336302 (2015). (DOI: 10.1088/0953-8984/27/33/336302) (abstract)
Influence of copper inclusions on the strength of aluminum matrix at high-rate tension, VV Pogorelko and AE Mayer, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 642, 351-359 (2015). (DOI: 10.1016/j.msea.2015.07.009) (abstract)
Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces, MH Factorovich and V Molinero and DA Scherlis, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137, 10618-10623 (2015). (DOI: 10.1021/jacs.5b05242) (abstract)
Dimensional Crossover of Thermal Transport in Hybrid Boron Nitride Nanostructures, N Sakhavand and R Shahsavari, ACS APPLIED MATERIALS & INTERFACES, 7, 18312-18319 (2015). (DOI: 10.1021/acsami.5b03967) (abstract)
Bi-crystallographic lattice structure directs grain boundary motion under shear stress, L Wan and WZ Han and K Chen, SCIENTIFIC REPORTS, 5, 13441 (2015). (DOI: 10.1038/srep13441) (abstract)
Direct calculation of ice homogeneous nucleation rate for a molecular model of water, A Haji-Akbari and PG Debenedetti, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 112, 10582-10588 (2015). (DOI: 10.1073/pnas.1509267112) (abstract)
Electrostatic Interactions and Osmotic Pressure of Counterions Control the pH-Dependent Swelling and Collapse of Polyampholyte Microgels with Random Distribution of Ionizable Groups, R Schroeder and AA Rudov and LA Lyon and W Richtering and A Pich and II Potemkin, MACROMOLECULES, 48, 5914-5927 (2015). (DOI: 10.1021/acs.macromol.5b01305) (abstract)
Actuating Water Droplets on Graphene via Surface Wettability Gradients, QC Liu and BX Xu, LANGMUIR, 31, 9070-9075 (2015). (DOI: 10.1021/acs.langmuir.5b02335) (abstract)
Concurrent atomistic-continuum simulation of polycrystalline strontium titanate, SF Yang and N Zhang and YP Chen, PHILOSOPHICAL MAGAZINE, 95, 2697-2716 (2015). (DOI: 10.1080/14786435.2015.1076178) (abstract)
Pressure-induced transformations in glassy water: A computer simulation study using the TIP4P/2005 model, J Wong and DA Jahn and N Giovambattista, JOURNAL OF CHEMICAL PHYSICS, 143, 074501 (2015). (DOI: 10.1063/1.4928435) (abstract)
Thermal conductivity variation of graphene with patterned double-side hydrogen doping, CJ Li and G Li and HJ Zhao, JOURNAL OF APPLIED PHYSICS, 118, 075102 (2015). (DOI: 10.1063/1.4928562) (abstract)
Elasticity of frictionless particles near jamming, K Karimi and CE Maloney, PHYSICAL REVIEW E, 92, 022208 (2015). (DOI: 10.1103/PhysRevE.92.022208) (abstract)
Hyperdynamics boost factor achievable with an ideal bias potential, C Huang and D Perez and AF Voter, JOURNAL OF CHEMICAL PHYSICS, 143, 074113 (2015). (DOI: 10.1063/1.4928636) (abstract)
A coarse-grained molecular dynamics study of segmental structure and mobility in capped crosslinked copolymer films, T Davris and AV Lyulin, JOURNAL OF CHEMICAL PHYSICS, 143, 074906 (2015). (DOI: 10.1063/1.4928961) (abstract)
Graphene as a hexagonal 2-lattice: Evaluation of the in-plane material constants for the linear theory. A multiscale approach, D Sfyris and EN Koukaras and N Pugno and C Galiotis, JOURNAL OF APPLIED PHYSICS, 118, 075301 (2015). (DOI: 10.1063/1.4928464) (abstract)
Two-Dimensional Ordering of Ionic Liquids Confined by Layered Silicate Plates via Molecular Dynamics Simulation, ZF Yan and DW Meng and XL Wu and XL Zhang and WP Liu and KH He, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 19244-19252 (2015). (DOI: 10.1021/acs.jpcc.5b05776) (abstract)
Strain fluctuations and elastic moduli in disordered solids, DM Sussman and SS Schoenholz and Y Xu and T Still and AG Yodh and AJ Liu, PHYSICAL REVIEW E, 92, 022307 (2015). (DOI: 10.1103/PhysRevE.92.022307) (abstract)
Dynamics of complex vesicles in shear flow, ZY Deng and LX Zhang, ACTA PHYSICA SINICA, 64, 168201 (2015). (DOI: 10.7498/aps.64.168201) (abstract)
Biomembranes in atomistic and coarse-grained simulations, K Pluhackova and RA Bockmann, JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 323103 (2015). (DOI: 10.1088/0953-8984/27/32/323103) (abstract)
Exploring biomolecular dynamics and interactions using advanced sampling methods, M Luitz and R Bomblies and K Ostermeir and M Zacharias, JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 323101 (2015). (DOI: 10.1088/0953-8984/27/32/323101) (abstract)
Molecular dynamics studies of aqueous silica nanoparticle dispersions: salt effects on the double layer formation, LS de Lara and VA Rigo and MF Michelon and CO Metin and QP Nguyen and CR Miranda, JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 325101 (2015). (DOI: 10.1088/0953-8984/27/32/325101) (abstract)
Modelling heat conduction in polycrystalline hexagonal boron-nitride films, B Mortazavi and LFC Pereira and JW Jiang and T Rabczuk, SCIENTIFIC REPORTS, 5, 13228 (2015). (DOI: 10.1038/srep13228) (abstract)
Fracture Size Effects in Nanoscale Materials: The Case of Graphene, AL Sellerio and A Taloni and S Zapperi, PHYSICAL REVIEW APPLIED, 4, 024011 (2015). (DOI: 10.1103/PhysRevApplied.4.024011) (abstract)
Zirconia-Nanoparticle-Reinforced Morphology-Engineered Graphene-Based Foams, D Chakravarty and CS Tiwary and LD Machado and G Brunetto and S Vinod and RM Yadav and DS Galvao and SV Joshi and G Sundararajan and PM Ajayan, ADVANCED MATERIALS, 27, 4534-4543 (2015). (DOI: 10.1002/adma.201502409) (abstract)
Modeling free radical polymerization using dissipative particle dynamics, X Yong and O Kuksenok and AC Balazs, POLYMER, 72, 217-225 (2015). (DOI: 10.1016/j.polymer.2015.01.052) (abstract)
Clustering effects in ionic polymers: Molecular dynamics simulations, A Agrawal and D Perahia and GS Grest, PHYSICAL REVIEW E, 92, 022601 (2015). (DOI: 10.1103/PhysRevE.92.022601) (abstract)
Inexpensive discrete atomistic model technique for studying excitations on infinite disordered media: The case of orientational glass ArN2, VF Gonzalez-Albuixech and A Gaita-Arino, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 103, 535-546 (2015). (DOI: 10.1002/nme.4917) (abstract)
Controlling flow direction in nanochannels by electric field strength, X Gao and TS Zhao and ZG Li, PHYSICAL REVIEW E, 92, 023017 (2015). (DOI: 10.1103/PhysRevE.92.023017) (abstract)
Effects of polymer chain confinement on thermal conductivity of ultrathin amorphous polystyrene films, H Ma and ZT Tian, APPLIED PHYSICS LETTERS, 107, 073111 (2015). (DOI: 10.1063/1.4929426) (abstract)
Stacking order dependent mechanical properties of graphene/MoS2 bilayer and trilayer heterostructures, RM Elder and MR Neupane and TL Chantawansri, APPLIED PHYSICS LETTERS, 107, 073101 (2015). (DOI: 10.1063/1.4928752) (abstract)
Simulations of tensile bond rupture in single alkane molecules using reactive interatomic potentials, S Nouranian and SR Gwaltney and MI Baskes and MA Tschopp and MF Horstemeyer, CHEMICAL PHYSICS LETTERS, 635, 278-284 (2015). (DOI: 10.1016/j.cplett.2015.06.071) (abstract)
Interfacial and wetting properties of poly(3-hexylthiophene)-water systems, YY Yimer and B Yang and RS Bhatta and M Tsige, CHEMICAL PHYSICS LETTERS, 635, 139-145 (2015). (DOI: 10.1016/j.cplett.2015.06.055) (abstract)
Is ergodicity in an oxide glass ionic conductor a matter of time?, C Balbuena and R Montani and MA Frechero, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 432, 400-409 (2015). (DOI: 10.1016/j.physa.2015.03.027) (abstract)
Cytosine derivatized bis(2,2 '-bithienyl)methane molecularly imprinted polymer for selective recognition of 6-thioguanine, an antitumor drug, TP Huynh and A Wojnarowicz and M Sosnowska and S Srebnik and T Benincori and F Sannicolo and F D'Souza and W Kutner, BIOSENSORS & BIOELECTRONICS, 70, 153-160 (2015). (DOI: 10.1016/j.bios.2015.03.001) (abstract)
A molecular dynamics simulation study of solid-like and liquid-like networks in Zr46Cu46Al8 metallic glass, C Tang and CH Wong, JOURNAL OF NON-CRYSTALLINE SOLIDS, 422, 39-45 (2015). (DOI: 10.1016/j.jnoncrysol.2015.05.003) (abstract)
A Bayesian framework for adaptive selection, calibration, and validation of coarse-grained models of atomistic systems, K Farrell and JT Oden and D Faghihi, JOURNAL OF COMPUTATIONAL PHYSICS, 295, 189-208 (2015). (DOI: 10.1016/j.jcp.2015.03.071) (abstract)
ReaxFF simulations of hydrothermal treatment of lignite and its impact on chemical structures, GY Li and JX Ding and H Zhang and CX Hou and F Wang and YY Li and YH Liang, FUEL, 154, 243-251 (2015). (DOI: 10.1016/j.fuel.2015.03.082) (abstract)
Mechanism of crack healing at room temperature revealed by atomistic simulations, J Li and QH Fang and B Liu and Y Liu and YW Liu and PH Wen, ACTA MATERIALIA, 95, 291-301 (2015). (DOI: 10.1016/j.actamat.2015.06.006) (abstract)
The mechanism of bcc alpha ' nucleation in single hcp epsilon laths in the fcc gamma -> hcp epsilon -> bcc alpha ' martensitic phase transformation, XS Yang and S Sun and TY Zhang, ACTA MATERIALIA, 95, 264-273 (2015). (DOI: 10.1016/j.actamat.2015.05.034) (abstract)
Atomic structure of shear bands in Cu64Zr36 metallic glasses studied by molecular dynamics simulations, SD Feng and L Qi and LM Wang and SP Pan and MZ Ma and XY Zhang and G Li and RP Liu, ACTA MATERIALIA, 95, 236-243 (2015). (DOI: 10.1016/j.actamat.2015.05.047) (abstract)
How grain size controls friction and wear in nanocrystalline metals, A Li and I Szlufarska, PHYSICAL REVIEW B, 92, 075418 (2015). (DOI: 10.1103/PhysRevB.92.075418) (abstract)
Homogeneous SPC/E water nucleation in large molecular dynamics simulations, R Angelil and J Diemand and KK Tanaka and H Tanaka, JOURNAL OF CHEMICAL PHYSICS, 143, 064507 (2015). (DOI: 10.1063/1.4928055) (abstract)
GPU-accelerated replica exchange molecular simulation on solid-liquid phase transition study of Lennard-Jones fluids, K Nomura and M Oikawa and A Kawai and T Narumi and K Yasuoka, MOLECULAR SIMULATION, 41, 874-880 (2015). (DOI: 10.1080/08927022.2014.954572) (abstract)
Hydrogen reverses the clustering tendency of carbon in amorphous silicon oxycarbide, HP Ding and MJ Demkowicz, SCIENTIFIC REPORTS, 5, 13051 (2015). (DOI: 10.1038/srep13051) (abstract)
Atomistic study of temperature and strain rate-dependent phase transformation behaviour of NiTi shape memory alloy under uniaxial compression, QY Yin and XQ Wu and CG Huang and X Wang and YP Wei, PHILOSOPHICAL MAGAZINE, 95, 2491-2512 (2015). (DOI: 10.1080/14786435.2015.1065018) (abstract)
On the validity of empirical potentials for simulating radiation damage in graphite: a benchmark, CD Latham and AJ McKenna and TP Trevethan and MI Heggie and MJ Rayson and PR Briddon, JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 316301 (2015). (DOI: 10.1088/0953-8984/27/31/316301) (abstract)
Temperature dependent structural properties and bending rigidity of pristine and defective hexagonal boron nitride, S Thomas and KM Ajith and S Chandra and MC Valsakumar, JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 315302 (2015). (DOI: 10.1088/0953-8984/27/31/315302) (abstract)
A molecular dynamics study of nanofracture in monolayer boron nitride, A Tabarraei and XN Wang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 641, 225-230 (2015). (DOI: 10.1016/j.msea.2015.06.012) (abstract)
From generalized stacking fault energies to dislocation properties: Five-energy-point approach and solid solution effects in magnesium, ZR Pei and DC Ma and M Friak and B Svendsen and D Raabe and J Neugebauer, PHYSICAL REVIEW B, 92, 064107 (2015). (DOI: 10.1103/PhysRevB.92.064107) (abstract)
Adsorption Properties of Triethylene Glycol on a Hydrated {10(1)over- bar4} Calcite Surface and Its Effect on Adsorbed Water, R Olsen and KN Leirvik and B Kvamme and T Kuznetsova, LANGMUIR, 31, 8606-8617 (2015). (DOI: 10.1021/acs.langmuir.5b02228) (abstract)
Binding energy and mechanical stability of two parallel and crossing carbon nanotubes, JH Zhao and Y Jia and N Wei and T Rabczuk, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 471, 20150229 (2015). (DOI: 10.1098/rspa.2015.0229) (abstract)
Tuning the resonance properties of 2D carbon nanotube networks towards a mechanical resonator, HF Zhan and GY Zhang and BC Zhang and JM Bell and YT Gu, NANOTECHNOLOGY, 26, 315501 (2015). (DOI: 10.1088/0957-4484/26/31/315501) (abstract)
Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles using the ReaxFF Reactive Force Field, S Hong and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 17876-17886 (2015). (DOI: 10.1021/acs.jpcc.5b04650) (abstract)
The effect of time step, thermostat, and strain rate on ReaxFF simulations of mechanical failure in diamond, graphene, and carbon nanotube, BD Jensen and KE Wise and GM Odegard, JOURNAL OF COMPUTATIONAL CHEMISTRY, 36, 1587-1596 (2015). (DOI: 10.1002/jcc.23970) (abstract)
Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures, K Choudhary and T Liang and A Chernatynskiy and SR Phillpot and SB Sinnott, JOURNAL OF PHYSICS- CONDENSED MATTER, 27, 305004 (2015). (DOI: 10.1088/0953-8984/27/30/305004) (abstract)
Molecular mobility on graphene nanoroads, M Jafary-Zadeh and YW Zhang, SCIENTIFIC REPORTS, 5, 12848 (2015). (DOI: 10.1038/srep12848) (abstract)
Thermal Transport in Fullerene Derivatives Using Molecular Dynamics Simulations, L Chen and XJ Wang and S Kumar, SCIENTIFIC REPORTS, 5, 12763 (2015). (DOI: 10.1038/srep12763) (abstract)
Threshold displacement energies in graphene and single-walled carbon nanotubes, A Merrill and CD Cress and JE Rossi and ND Cox and BJ Landi, PHYSICAL REVIEW B, 92, 075404 (2015). (DOI: 10.1103/PhysRevB.92.075404) (abstract)
Molecular dynamics study of the effect of titanium ion energy on surface structure during the amorphous TiO2 films deposition, X Chen and YW Wang and X Liu and XY Wang and XB Wang and SD An and YQ Zhao, APPLIED SURFACE SCIENCE, 345, 162-168 (2015). (DOI: 10.1016/j.apsusc.2015.03.183) (abstract)
Importance of interfacial step alignment in hetero-epitaxy and orientation relationships: the case of Ag equilibrated on Ni substrates. Part 1 computer simulations, P Wynblatt and D Chatain, JOURNAL OF MATERIALS SCIENCE, 50, 5262-5275 (2015). (DOI: 10.1007/s10853-015-9074-1) (abstract)
Thermal conductivity of boron nitride nanoribbons: Anisotropic effects and boundary scattering, YC Chen and SC Lee and TH Liu and CC Chang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 94, 72-78 (2015). (DOI: 10.1016/j.ijthermalsci.2015.02.005) (abstract)
A molecular dynamics based investigation of thermally vibrating graphene under different boundary conditions, R Rahman and JT Foster, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 72, 25-47 (2015). (DOI: 10.1016/j.physe.2015.04.007) (abstract)
Nanoscratching of multi-layer graphene by molecular dynamics simulations, Q Zhang and DF Diao and M Kubo, TRIBOLOGY INTERNATIONAL, 88, 85-88 (2015). (DOI: 10.1016/j.triboint.2015.03.004) (abstract)
Mechanical properties of bundled carbon nanoscroll, J Huang and CH Wong, MECHANICS OF MATERIALS, 87, 1-10 (2015). (DOI: 10.1016/j.mechmat.2015.03.008) (abstract)
Thermal conductivities of graphyne nanotubes from atomistic simulations, H Zhao and DS Wei and LN Zhou and HF Shi and XJ Zhou, COMPUTATIONAL MATERIALS SCIENCE, 106, 69-75 (2015). (DOI: 10.1016/j.commatsci.2015.04.042) (abstract)
Graphdiyne: A two-dimensional thermoelectric material with high figure of merit, L Sun and PH Jiang and HJ Liu and DD Fan and JH Liang and J Wei and L Cheng and J Zhang and J Shi, CARBON, 90, 255-259 (2015). (DOI: 10.1016/j.carbon.2015.04.037) (abstract)
Self-assembly of fullerenes and graphene flake: A molecular dynamics study, JW Feng and HM Ding and YQ Ma, CARBON, 90, 34-43 (2015). (DOI: 10.1016/j.carbon.2015.03.071) (abstract)
Microstructure evolution and mechanical behavior of the Ni/Ni3Al interface under thermal-mechanical coupling, JG Yu and QX Zhang and ZF Yue and R Liu and MK Tang and XW Li, MATERIALS EXPRESS, 5, 343-350 (2015). (DOI: 10.1166/mex.2015.1238) (abstract)
Coupling between plasticity and phase transition of polycrystalline iron under shock compressions, K Wang and WJ Zhu and SF Xiao and KG Chen and HQ Deng and WY Hu, INTERNATIONAL JOURNAL OF PLASTICITY, 71, 218-236 (2015). (DOI: 10.1016/j.ijplas.2015.01.002) (abstract)
A technique for calculating particle systems containing rigid and soft parts, N Nouri and S Ziaei-Rad, COMPUTATIONAL MECHANICS, 56, 277-290 (2015). (DOI: 10.1007/s00466-015-1171-0) (abstract)
Inflow/Outflow Boundary Conditions for Particle-Based Blood Flow Simulations: Application to Arterial Bifurcations and Trees, K Lykov and XJ Li and H Lei and IV Pivkin and GE Karniadakis, PLOS COMPUTATIONAL BIOLOGY, 11, e1004410 (2015). (DOI: 10.1371/journal.pcbi.1004410) (abstract)
Graphene-based thermal modulators, XJ Liu and G Zhang and YW Zhang, NANO RESEARCH, 8, 2755-2762 (2015). (DOI: 10.1007/s12274-015-0782-2) (abstract)
Enhancing the Thermoelectric Figure of Merit by Low-Dimensional Electrical Transport in Phonon-Glass Crystals, XY Mi and XX Yu and KL Yao and XM Huang and N Yang and JT Lu, NANO LETTERS, 15, 5229-5234 (2015). (DOI: 10.1021/acs.nanolett.5b01491) (abstract)
Molecular dynamics simulation of the formation, growth and bursting of bubbles in tungsten exposed to high fluxes of low energy deuterium, SG Liu and SY Dai and CF Sang and JZ Sun and T Stirner and DZ Wang, JOURNAL OF NUCLEAR MATERIALS, 463, 363-366 (2015). (DOI: 10.1016/j.jnucmat.2014.12.060) (abstract)
Atomistic modeling of growth and coalescence of helium nano-bubbles in tungsten, RD Smirnov and SI Krasheninnikov and J Guterl, JOURNAL OF NUCLEAR MATERIALS, 463, 359-362 (2015). (DOI: 10.1016/j.jnucmat.2014.10.033) (abstract)
A comparison of interatomic potentials for modeling tungstenhydrogen- helium plasma-surface interactions, MA Cusentino and KD Hammond and F Sefta and N Juslin and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 463, 347-350 (2015). (DOI: 10.1016/j.jnucmat.2014.10.043) (abstract)
Structural evolution during crystallization of rapidly super-cooled copper melt, YF Mo and ZA Tian and RS Liu and ZY Hou and CC Wang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 421, 14-19 (2015). (DOI: 10.1016/j.jnoncrysol.2015.04.026) (abstract)
Molecular dynamics analysis of the transient temperature increase at void locations in shocked materials: RDX and Cu, M Warrier and P Pahari and S Chaturvedi, JOURNAL OF MOLECULAR MODELING, 21, 192 (2015). (DOI: 10.1007/s00894-015-2737-7) (abstract)
Calculation of surface diffusivity and residence time by molecular dynamics with application to nanoscale selective-area growth, S Almeida and E Ochoa and JJ Chavez and XW Zhou and D Zubia, JOURNAL OF CRYSTAL GROWTH, 423, 55-60 (2015). (DOI: 10.1016/j.jcrysgro.2015.04.036) (abstract)
Thermal conductivity prediction of copper hollow nanowire, CL Huang and QC Wang and ZH Rao, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 94, 90-95 (2015). (DOI: 10.1016/j.ijthermalsci.2015.02.017) (abstract)
Capturing material toughness by molecular simulation: accounting for large yielding effects and limits, L Brochard and G Hantal and H Laubie and FJ Ulm and RJM Pellenq, INTERNATIONAL JOURNAL OF FRACTURE, 194, 149-167 (2015). (DOI: 10.1007/s10704-015-0045-y) (abstract)
Atomistic investigation of the interfacial mechanical characteristics of carbon nanotube reinforced epoxy composite, QL Xiong and SA Meguid, EUROPEAN POLYMER JOURNAL, 69, 1-15 (2015). (DOI: 10.1016/j.eurpolymj.2015.05.006) (abstract)
Properties of Liquid Nickel along Melting Lines under High Pressure, QL Cao and PP Wang and DH Huang and JS Yang and MJ Wan and FH Wang, CHINESE PHYSICS LETTERS, 32, 086201 (2015). (DOI: 10.1088/0256-307X/32/8/086201) (abstract)
Molecular dynamics simulation on generalized stacking fault energies of FCC metals under preloading stress, Z Liang and L Cheng and T Kiet and Z Xing and LQ Pei and M Guillaume, CHINESE PHYSICS B, 24, 088106 (2015). (DOI: 10.1088/1674-1056/24/8/088106) (abstract)
Anomalous mechanical characteristics of graphene with tilt grain boundaries tuned by hydrogenation, YF Li and D Datta and ZH Li, CARBON, 90, 234-241 (2015). (DOI: 10.1016/j.carbon.2015.04.019) (abstract)
Liquid-Phase Exfoliation of Phosphorene: Design Rules from Molecular Dynamics Simulations, V Sreshtt and AAH Padua and D Blankschtein, ACS NANO, 9, 8255-8268 (2015). (DOI: 10.1021/acsnano.5b02683) (abstract)
Energy Conversion in Polyelectrolyte Hydrogels, A Erbas and MO de la Cruz, ACS MACRO LETTERS, 4, 857-861 (2015). (DOI: 10.1021/acsmacrolett.5b00363) (abstract)
Adsorption of collectors on model surface of Wiser bituminous coal: A molecular dynamics simulation study, ZQ Zhang and CL Wang and KF Yan, MINERALS ENGINEERING, 79, 31-39 (2015). (DOI: 10.1016/j.mineng.2015.05.009) (abstract)
Size-dependent elastic interaction of screw dislocations with semi- infinite coating materials revealed by atomistic simulation and two dimensional analysis, J Li and QH Fang and YW Liu, MECCANICA, 50, 2063-2075 (2015). (DOI: 10.1007/s11012-015-0135-y) (abstract)
Solvation of nitrogen compounds in Titan's seas, precipitates, and atmosphere, JM Stevenson and WA Fouad and D Shalloway and D Usher and J Lunine and WG Chapman and P Clancy, ICARUS, 256, 1-12 (2015). (DOI: 10.1016/j.icarus.2015.04.019) (abstract)
Rutherford Scattering Model Implemented in Molecular Dynamics Simulations for Electron Irradiation Effects, SY Zhao and WP Zhu and P Wang and HT Wang, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 12, 1606-1609 (2015). (DOI: 10.1166/jctn.2015.3936) (abstract)
Diffusion mechanisms at the Pb solid-liquid interface: Atomic level point of view, XG Sun and SF Xiao and HQ Deng and WY Hu, CHEMICAL PHYSICS LETTERS, 634, 108-112 (2015). (DOI: 10.1016/j.cplett.2015.05.062) (abstract)
Molecular Dynamics Calculations of CH3 Sticking Coefficient onto Diamond Surfaces, L Schwaederle and P Brault and C Rond and A Gicquel, PLASMA PROCESSES AND POLYMERS, 12, 764-770 (2015). (DOI: 10.1002/ppap.201400223) (abstract)
Surface effects on the mechanical behavior of silicon nanowires: Consequence on the brittle to ductile transition at low scale and low temperature, J Godet and FA El Nabi and S Brochard and L Pizzagalli, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 212, 1643-1648 (2015). (DOI: 10.1002/pssa.201500001) (abstract)
Predicting the Sensitivity of Multiscale Coarse-Grained Models to their Underlying Fine-Grained Model Parameters, JW Wagner and JF Dama and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 3547-3560 (2015). (DOI: 10.1021/acs.jctc.5b00180) (abstract)
Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method, Y Zhang and A Otani and EJ Maginn, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 3537-3546 (2015). (DOI: 10.1021/acs.jctc.5b00351) (abstract)
Oil adsorption in shale nanopores and its effect on recoverable oil-in- place, S Wang and QH Feng and F Javadpour and T Xia and Z Li, INTERNATIONAL JOURNAL OF COAL GEOLOGY, 147, 9-24 (2015). (DOI: 10.1016/j.coal.2015.06.002) (abstract)
Dislocation-Governed Plastic Deformation and Fracture Toughness of Nanotwinned Magnesium, L Zhou and YF Guo, MATERIALS, 8, 5250-5264 (2015). (DOI: 10.3390/ma8085250) (abstract)
Surface-charge-governed electrolyte transport in carbon nanotubes, JM Xue and P Guo and Q Sheng, CHINESE PHYSICS B, 24, 086601 (2015). (DOI: 10.1088/1674-1056/24/8/086601) (abstract)
Surface structure of organoclays as examined by X-ray photoelectron spectroscopy and molecular dynamics simulations, B Schampera and R Solc and SK Woche and R Mikutta and S Dultz and G Guggenberger and D Tunega, CLAY MINERALS, 50, 353-367 (2015). (DOI: 10.1180/claymin.2015.050.3.08) (abstract)
How Properties of Solid Surfaces Modulate the Nucleation of Gas Hydrate, DS Bai and GJ Chen and XR Zhang and AK Sum and WC Wang, SCIENTIFIC REPORTS, 5, 12747 (2015). (DOI: 10.1038/srep12747) (abstract)
Atomistic simulations of aromatic polyurea and polyamide for capacitive energy storage, R Dong and V Ranjan and MB Nardelli and J Bernholc, PHYSICAL REVIEW B, 92, 024203 (2015). (DOI: 10.1103/PhysRevB.92.024203) (abstract)
Impeded Mass Transportation Due to Defects in Thermally Driven Nanotube Nanomotor, JG Chen and Y Gao and CL Wang and RL Zhang and H Zhao and HP Fang, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 17362-17368 (2015). (DOI: 10.1021/acs.jpcc.5b02235) (abstract)
Removal of Heavy Metal Ions Using a Functionalized Single-Walled Carbon Nanotube: A Molecular Dynamics Study, K Anitha and S Namsani and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 8349-8358 (2015). (DOI: 10.1021/acs.jpca.5b03352) (abstract)
Carbon-Based Nanostructures Derived from Bilayer Graphene with Zero Thermal Expansion Behavior, AR Muniz and AF Fonseca, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 17458-17465 (2015). (DOI: 10.1021/acs.jpcc.5b05602) (abstract)
Molecular Simulation of Structure and Diffusion at Smectite-Water Interfaces: Using Expanded Clay Interlayers as Model Nanopores, JA Greathouse and DB Hart and GM Bowers and RJ Kirkpatrick and RT Cygan, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 17126-17136 (2015). (DOI: 10.1021/acs.jpcc.5b03314) (abstract)
Reactive Molecular Dynamics Simulations on the Disintegration of PVDF, FP-POSS, and Their Composite during Atomic Oxygen Impact, FL Zeng and C Peng and YZ Liu and JM Qu, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 8359-8368 (2015). (DOI: 10.1021/acs.jpca.5b03783) (abstract)
Understanding subtle changes in medium-range order in amorphous silicon, P Dagenais and LJ Lewis and S Roorda, JOURNAL OF PHYSICS- CONDENSED MATTER, 27, 295801 (2015). (DOI: 10.1088/0953-8984/27/29/295801) (abstract)
Molecular dynamics simulations on size dependent tensile deformation behaviour of 110 oriented body centred cubic iron nanowires, G Sainath and BK Choudhary, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 640, 98-105 (2015). (DOI: 10.1016/j.msea.2015.05.084) (abstract)
Effective charges and virial pressure of concentrated macroion solutions, N Boon and GI Guerrero-Garcia and R van Roij and MO de la Cruz, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 112, 9242-9246 (2015). (DOI: 10.1073/pnas.1511798112) (abstract)
Computer Simulations of Bottle Brushes: From Melts to Soft Networks, Z Cao and JMY Carrillo and SS Sheiko and AV Dobrynin, MACROMOLECULES, 48, 5006-5015 (2015). (DOI: 10.1021/acs.macromol.5b00682) (abstract)
An Anisotropic Effective Model for the Simulation of Semiflexible Ring Polymers, P Poier and CN Likos and AJ Moreno and R Blaak, MACROMOLECULES, 48, 4983-4997 (2015). (DOI: 10.1021/acs.macromol.5b00603) (abstract)
Effect of Tapering on Morphology and Interfacial Behavior of Diblock Copolymers from Molecular Dynamics Simulations, Y Seo and JR Brown and LM Hall, MACROMOLECULES, 48, 4974-4982 (2015). (DOI: 10.1021/ma502309h) (abstract)
Computation of the binding free energy of peptides to graphene in explicit water, CM Welch and AN Camden and SA Barr and GM Leuty and GS Kedziora and RJ Berry, JOURNAL OF CHEMICAL PHYSICS, 143, 045104 (2015). (DOI: 10.1063/1.4927344) (abstract)
Wettability of graphitic-carbon and silicon surfaces: MD modeling and theoretical analysis, B Ramos-Alvarado and S Kumar and GP Peterson, JOURNAL OF CHEMICAL PHYSICS, 143, 044703 (2015). (DOI: 10.1063/1.4927083) (abstract)
Monte Carlo simulation of dense polymer melts using event chain algorithms, TA Kampmann and HH Boltz and J Kierfeld, JOURNAL OF CHEMICAL PHYSICS, 143, 044105 (2015). (DOI: 10.1063/1.4927084) (abstract)
Solute location in a nanoconfined liquid depends on charge distribution, JA Harvey and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 143, 044701 (2015). (DOI: 10.1063/1.4926936) (abstract)
The nature of geometric frustration in the Kob-Andersen mixture, P Crowther and F Turci and CP Royall, JOURNAL OF CHEMICAL PHYSICS, 143, 044503 (2015). (DOI: 10.1063/1.4927302) (abstract)
Thermally induced nonlinear vibration of single-walled carbon nanotubes, H Koh and JJ Cannon and T Shiga and J Shiomi and S Chiashi and S Maruyama, PHYSICAL REVIEW B, 92, 024306 (2015). (DOI: 10.1103/PhysRevB.92.024306) (abstract)
Thermal expansion and thermal conductivity of (Th,Ce)O-2 mixed oxides: A molecular dynamics and experimental study, PS Ghosh and PS Somayajulu and A Arya and GK Dey and BK Dutta, JOURNAL OF ALLOYS AND COMPOUNDS, 638, 172-181 (2015). (DOI: 10.1016/j.jallcom.2015.03.057) (abstract)
Identification of Clathrate Hydrates, Hexagonal Ice, Cubic Ice, and Liquid Water in Simulations: the CHILL plus Algorithm, AH Nguyen and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 9369-9376 (2015). (DOI: 10.1021/jp510289t) (abstract)
Hydrated Excess Protons Can Create Their Own Water Wires, YX Peng and JMJ Swanson and SG Kang and RH Zhou and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 9212-9218 (2015). (DOI: 10.1021/jp5095118) (abstract)
Multiscale modeling of carbon nanotube epoxy composites, AR Alian and SI Kundalwal and SA Meguid, POLYMER, 70, 149-160 (2015). (DOI: 10.1016/j.polymer.2015.06.004) (abstract)
Efficient Calculation of Gas Diffusivity in Single-Component and Binary Mixtures of Spherical Adsorbates in Flexible 8MR Zeolites, RV Awati and PI Ravikovitch and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 16596-16605 (2015). (DOI: 10.1021/acs.jpcc.5b03239) (abstract)
Large and Long-Range Dynamic Correlations in Supercooled Fluids Revealed via Four-Point Correlation Functions, E Flenner and G Szamel, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 9188-9194 (2015). (DOI: 10.1021/jp509442a) (abstract)
Thermodynamic Driving Forces for Dye Molecule Position and Orientation in Nanoconfined Solvents, JA Harvey and WH Thompson, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 9150-9159 (2015). (DOI: 10.1021/jp509051n) (abstract)
A Comparison of the Predictive Capabilities of the Embedded-Atom Method and Modified Embedded-Atom Method Potentials for Lithium, JR Vella and FH Stillinger and AZ Panagiotopoulos and PG Debenedetti, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 8960-8968 (2015). (DOI: 10.1021/jp5077752) (abstract)
(Ag,Cu)-Ta-O Ternaries As High-Temperature Solid-Lubricant Coatings, H Gao and A Otero-De-La-Roza and J Gu and D Stone and SM Aouadi and ER Johnson and A Martini, ACS APPLIED MATERIALS & INTERFACES, 7, 15422-15429 (2015). (DOI: 10.1021/acsami.5b03543) (abstract)
Cooling rate and stress relaxation in silica melts and glasses via microsecond molecular dynamics, JMD Lane, PHYSICAL REVIEW E, 92, 012320 (2015). (DOI: 10.1103/PhysRevE.92.012320) (abstract)
Systematic Computational and Experimental Investigation of Lithium-Ion Transport Mechanisms in Polyester-Based Polymer Electrolytes, MA Webb and Y Jung and DM Pesko and BM Savoie and U Yamamoto and GW Coates and NP Balsara and ZG Wang and TF Miller, ACS CENTRAL SCIENCE, 1, 198-205 (2015). (DOI: 10.1021/acscentsci.5b00195) (abstract)
Anomalous scaling law of strength and toughness of cellulose nanopaper, HL Zhu and SZ Zhu and Z Jia and S Parvinian and YY Li and O Vaaland and LB Hu and T Li, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 112, 8971-8976 (2015). (DOI: 10.1073/pnas.1502870112) (abstract)
Note: How does the treatment of electrostatic interactions influence the magnitude of thermal polarization of water? The SPC/E model, J Armstrong and CD Daub and F Bresme, JOURNAL OF CHEMICAL PHYSICS, 143, 036101 (2015). (DOI: 10.1063/1.4927229) (abstract)
Shock-induced melting of honeycomb-shaped Cu nanofoams: Effects of porosity, FP Zhao and B Li and WR Jian and L Wang and SN Luo, JOURNAL OF APPLIED PHYSICS, 118, 035904 (2015). (DOI: 10.1063/1.4926785) (abstract)
Mechanical behavior of a composite interface: Calcium-silicate- hydrates, SD Palkovic and S Moeini and S Yip and O Buyukozturk, JOURNAL OF APPLIED PHYSICS, 118, 034305 (2015). (DOI: 10.1063/1.4926870) (abstract)
Continuum model of tensile fracture of metal melts and its application to a problem of high-current electron irradiation of metals, AE Mayer and PN Mayer, JOURNAL OF APPLIED PHYSICS, 118, 035903 (2015). (DOI: 10.1063/1.4926861) (abstract)
Structural and electronic properties of GaN nanowires with embedded InxGa1-xN nanodisks, J Kioseoglou and T Pavloudis and T Kehagias and P Komninou and T Karakostas and CD Latham and MJ Rayson and PR Briddon and M Eickhoff, JOURNAL OF APPLIED PHYSICS, 118, 034301 (2015). (DOI: 10.1063/1.4926757) (abstract)
Relative Entropy and Optimization-Driven Coarse-Graining Methods in VOTCA, SY Mashayak and MN Jochum and K Koschke and NR Aluru and V Ruhle and C Junghans, PLOS ONE, 10, e0131754 (2015). (DOI: 10.1371/journal.pone.0131754) (abstract)
Thermal transport across few-layer boron nitride encased by silica, YX Ni and JC Jiang and E Meletis and T Dumitrica, APPLIED PHYSICS LETTERS, 107, 031603 (2015). (DOI: 10.1063/1.4927240) (abstract)
Anomalous dynamics of an elastic membrane in an active fluid, SA Mallory and C Valeriani and A Cacciuto, PHYSICAL REVIEW E, 92, 012314 (2015). (DOI: 10.1103/PhysRevE.92.012314) (abstract)
Coarse-grain model of silicon functionalized graphene as anode material for lithium ion batteries, ZX Hui and PF He and Y Dai and AH Wu, ACTA PHYSICA SINICA, 64, 143101 (2015). (DOI: 10.7498/aps.64.143101) (abstract)
Two-dimensional van der Waals C-60 molecular crystal, CD Reddy and ZG Yu and YW Zhang, SCIENTIFIC REPORTS, 5, 12221 (2015). (DOI: 10.1038/srep12221) (abstract)
Thermophysical properties of supercritical water and bond flexibility, I Shvab and RJ Sadus, PHYSICAL REVIEW E, 92, 012124 (2015). (DOI: 10.1103/PhysRevE.92.012124) (abstract)
Reformation Capability of Short-Range Order and Their Medium-Range Connections Regulates Deformability of Bulk Metallic Glasses, CL Li and YJ Wei and XH Shi, SCIENTIFIC REPORTS, 5, 12177 (2015). (DOI: 10.1038/srep12177) (abstract)
Elastic Deformations in 2D van der waals Heterostructures and their Impact on Optoelectronic Properties: Predictions from a Multiscale Computational Approach, H Kumar and DQ Er and L Dong and JW Li and VB Shenoy, SCIENTIFIC REPORTS, 5, 10872 (2015). (DOI: 10.1038/srep10872) (abstract)
Principal Role of Contact-Force Distribution in Determining the Thermal Conductivity of Supported Graphene, Y Lee and AJ Pak and E Paek and GS Hwang, PHYSICAL REVIEW APPLIED, 4, 014006 (2015). (DOI: 10.1103/PhysRevApplied.4.014006) (abstract)
Flexoelectricity in Carbon Nanostructures: Nanotubes, Fullerenes, and Nanocones, AG Kvashnin and PB Sorokin and BI Yakobson, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6, 2740-2744 (2015). (DOI: 10.1021/acs.jpclett.5b01041) (abstract)
Manipulating the Thermal Conductivity of Monolayer MoS2 via Lattice Defect and Strain Engineering, ZW Ding and QX Pei and JW Jiang and YW Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 16358-16365 (2015). (DOI: 10.1021/acs.jpcc.5b03607) (abstract)
Ab initio molecular dynamics study of the local atomic structures in monatomic metallic liquid and glass, JC Zhang and C Chen and QX Pei and Q Wan and WX Zhang and ZD Sha, MATERIALS & DESIGN, 77, 1-5 (2015). (DOI: 10.1016/j.matdes.2015.04.002) (abstract)
Annealing recovery of nanoscale silicon surface damage caused by Ga focused ion beam, YJ Xiao and FZ Fang and ZW Xu and XT Hu, APPLIED SURFACE SCIENCE, 343, 56-69 (2015). (DOI: 10.1016/j.apsusc.2015.03.059) (abstract)
Hardening behavior and phase decomposition in very Ni-rich Nitinol alloys, BC Hornbuckle and XX Yu and RD Noebe and R Martens and ML Weaver and GB Thompson, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 639, 336-344 (2015). (DOI: 10.1016/j.msea.2015.04.079) (abstract)
Insight on Tricalcium Silicate Hydration and Dissolution Mechanism from Molecular Simulations, H Manzano and E Durgun and I Lopez-Arbeloa and JC Grossman, ACS APPLIED MATERIALS & INTERFACES, 7, 14726-14733 (2015). (DOI: 10.1021/acsami.5b02505) (abstract)
Highly Gas Permeable Polyamides Based on Substituted Triphenylamine, D Bera and V Padmanabhan and S Banerjee, MACROMOLECULES, 48, 4541-4554 (2015). (DOI: 10.1021/acs.macromol.5b01044) (abstract)
Pinning of the Contact Line during Evaporation on Heterogeneous Surfaces: Slowdown or Temporary Immobilization? Insights from a Nanoscale Study, JG Zhang and F Muller-Plathe and F Leroy, LANGMUIR, 31, 7544-7552 (2015). (DOI: 10.1021/acs.langmuir.5b01097) (abstract)
Simulations of dipolar fluids using effective many-body isotropic interactions, JO Sindt and PJ Camp, JOURNAL OF CHEMICAL PHYSICS, 143, 024501 (2015). (DOI: 10.1063/1.4923300) (abstract)
Nature of radiation-induced defects in quartz, B Wang and YT Yu and I Pignatelli and G Sant and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 143, 024505 (2015). (DOI: 10.1063/1.4926527) (abstract)
Hydrodynamic consideration of the finite size effect on the self- diffusion coefficient in a periodic rectangular parallelepiped system, G Kikugawa and T Nakano and T Ohara, JOURNAL OF CHEMICAL PHYSICS, 143, 024507 (2015). (DOI: 10.1063/1.4926841) (abstract)
Topology, length scales, and energetics of surfactant micelles, S Dhakal and R Sureshkumar, JOURNAL OF CHEMICAL PHYSICS, 143, 024905 (2015). (DOI: 10.1063/1.4926422) (abstract)
Derivatization and diffusive motion of molecular fullerenes: Ab initio and atomistic simulations, G Berdiyorov and K Harrabi and U Mehmood and FM Peeters and N Tabet and J Zhang and IA Hussein and MA McLachlan, JOURNAL OF APPLIED PHYSICS, 118, 025101 (2015). (DOI: 10.1063/1.4923352) (abstract)
Segregation-induced phase transformations in grain boundaries, T Frolov and M Asta and Y Mishin, PHYSICAL REVIEW B, 92, 020103 (2015). (DOI: 10.1103/PhysRevB.92.020103) (abstract)
Homogeneous crystal nucleation in liquid copper under quasi-isentropic compression, Y Cai and L Wang and HA Wu and MH Zhu and CL Liu and SN Luo, PHYSICAL REVIEW B, 92, 014108 (2015). (DOI: 10.1103/PhysRevB.92.014108) (abstract)
Temperature-dependent mechanical properties of monolayer black phosphorus by molecular dynamics simulations, ZY Yang and JH Zhao and N Wei, APPLIED PHYSICS LETTERS, 107, 023107 (2015). (DOI: 10.1063/1.4926929) (abstract)
Theoretical models of hydrogen-induced defects in amorphous silicon dioxide, AM El-Sayed and Y Wimmer and W Goes and T Grasser and VV Afanas'ev and AL Shluger, PHYSICAL REVIEW B, 92, 014107 (2015). (DOI: 10.1103/PhysRevB.92.014107) (abstract)
Dynamic phase coexistence in glass-forming liquids, R Pastore and A Coniglio and MP Ciamarra, SCIENTIFIC REPORTS, 5, 11770 (2015). (DOI: 10.1038/srep11770) (abstract)
Modeling Diffusion of Linear Hydrocarbons in Silica Zeolite LTA Using Transition Path Sampling, SE Boulfelfel and PI Ravikovitch and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 15643-15653 (2015). (DOI: 10.1021/acs.jpcc.5b01633) (abstract)
Cs-133 Nuclear Magnetic Resonance Relaxometry as a Probe of the Mobility of Cesium Cations Confined within Dense Clay Sediments, P Porion and F Warmont and AM Faugere and AL Rollet and E Dubois and V Marry and LJ Michot and A Delville, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 15360-15372 (2015). (DOI: 10.1021/acs.jpcc.5b03880) (abstract)
Applicability of Macroscopic Wear and Friction Laws on the Atomic Length Scale, SJ Eder and G Feldbauer and D Bianchi and U Cihak-Bayr and G Betz and A Vernes, PHYSICAL REVIEW LETTERS, 115, 025502 (2015). (DOI: 10.1103/PhysRevLett.115.025502) (abstract)
Influencing the martensitic phase transformation in NiTi through point defects, AM Tehrani and H Shahrokhshahi and N Parvin and J Brgoch, JOURNAL OF APPLIED PHYSICS, 118, 014901 (2015). (DOI: 10.1063/1.4923474) (abstract)
Short- and medium-range orders in Cu46Zr54 metallic glasses under shock compression, WR Jian and XH Yao and L Wang and XC Tang and SN Luo, JOURNAL OF APPLIED PHYSICS, 118, 015901 (2015). (DOI: 10.1063/1.4923408) (abstract)
Experimental and Theoretical Investigation of Crystallographic Orientation Dependence of Nanoscratching of Single Crystalline Copper, YQ Geng and JJ Zhang and YD Yan and BW Yu and L Geng and T Sun, PLOS ONE, 10, e0131886 (2015). (DOI: 10.1371/journal.pone.0131886) (abstract)
Molecular dynamics simulation of copper nano-cluster melting on the graphite substrate, G Chen and CJ Wang and P Zhang, PHYSICS AND CHEMISTRY OF LIQUIDS, 53, 518-528 (2015). (DOI: 10.1080/00319104.2015.1007977) (abstract)
On statistical mechanics of small systems: accurate analytical equation of state for confined fluids, M Khanpour and LA Rivera-Rivera and TD Sewell, PHYSICS AND CHEMISTRY OF LIQUIDS, 53, 467-480 (2015). (DOI: 10.1080/00319104.2015.1006631) (abstract)
Molecular dynamic study of the mechanical properties of two-dimensional titanium carbides Tin+1Cn (MXenes), VN Borysiuk and VN Mochalin and Y Gogotsi, NANOTECHNOLOGY, 26, 265705 (2015). (DOI: 10.1088/0957-4484/26/26/265705) (abstract)
A new paradigm for the molecular basis of rubber elasticity, DE Hanson and JL Barber, CONTEMPORARY PHYSICS, 56, 319-337 (2015). (DOI: 10.1080/00107514.2015.1006810) (abstract)
Theoretical study of the thermally induced structural fluctuations in sub-nanometre size gold clusters, JM Cabrera-Trujillo and JM Montejano- Carrizales and F Aguilera-Granja and A Posada-Amarillas, EUROPEAN PHYSICAL JOURNAL D, 69, 167 (2015). (DOI: 10.1140/epjd/e2015-60058-y) (abstract)
Hydrated Proton Structure and Diffusion at Platinum Surfaces, Z Cao and R Kumar and YX Peng and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 14675-14682 (2015). (DOI: 10.1021/jp5129244) (abstract)
Nanotube-Enabled Vesicle-Vesicle Communication: A Computational Model, LY Zhang and XQ Wang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6, 2530-2537 (2015). (DOI: 10.1021/acs.jpclett.5b00755) (abstract)
Direct correlation between aromatization of carbon-rich organic matter and its visible electronic absorption edge, N Ferralis and Y Liu and KD Bake and AE Pomerantz and JC Grossman, CARBON, 88, 139-147 (2015). (DOI: 10.1016/j.carbon.2015.02.075) (abstract)
Barriers to diffusion of CO2 in microporous carbon derived from silicon carbide, A Shahtalebi and P Shukla and AH Farmahini and SK Bhatia, CARBON, 88, 1-15 (2015). (DOI: 10.1016/j.carbon.2015.02.064) (abstract)
Dislocation modeling in bcc lithium: A comparison between continuum and atomistic predictions in the modified embedded atoms method, M Alam and S Groh, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 82, 1-9 (2015). (DOI: 10.1016/j.jpcs.2015.02.007) (abstract)
Fracture toughness of calcium-silicate-hydrate from molecular dynamics simulations, M Bauchy and H Laubie and MJA Qomi and CG Hoover and FJ Ulm and RJM Pellenq, JOURNAL OF NON-CRYSTALLINE SOLIDS, 419, 58-64 (2015). (DOI: 10.1016/j.jnoncrysol.2015.03.031) (abstract)
Effects of nanocrystals on evolution behavior of shear transformation zones in Zr85Cu15 metallic glasses, LK Gao and SD Feng and L Qi and FL Zhao and RP Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 419, 34-38 (2015). (DOI: 10.1016/j.jnoncrysol.2015.03.032) (abstract)
Hybrid parallelization of the LIGGGHTS open-source DEM code, R Berger and C Kloss and A Kohlmeyer and S Pirker, POWDER TECHNOLOGY, 278, 234-247 (2015). (DOI: 10.1016/j.powtec.2015.03.019) (abstract)
Entanglements in P3HT and their influence on thin-film mechanical properties: Insights from molecular dynamics simulations, NR Tummala and C Risko and C Bruner and RH Dauskardt and JL Bredas, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 53, 934-942 (2015). (DOI: 10.1002/polb.23722) (abstract)
Geometry, stability and thermal transport of hydrogenated graphene nanoquilts, ZW Zhang and YE Xie and Q Peng and YP Chen, SOLID STATE COMMUNICATIONS, 213, 31-36 (2015). (DOI: 10.1016/j.ssc.2015.04.014) (abstract)
GENESIS: a hybrid-parallel and multi-scale molecular dynamics simulator with enhanced sampling algorithms for biomolecular and cellular simulations, J Jung and T Mori and C Kobayashi and Y Matsunaga and T Yoda and M Feig and Y Sugita, WILEY INTERDISCIPLINARY REVIEWS- COMPUTATIONAL MOLECULAR SCIENCE, 5, 310-323 (2015). (DOI: 10.1002/wcms.1220) (abstract)
Defect-Engineered Heat Transport in Graphene: A Route to High Efficient Thermal Rectification, WW Zhao and YL Wang and ZT Wu and WH Wang and KD Bi and Z Liang and JK Yang and YF Chen and ZP Xu and ZH Ni, SCIENTIFIC REPORTS, 5, 11962 (2015). (DOI: 10.1038/srep11962) (abstract)
Melting curves and entropy of melting of iron under Earth's core conditions, WJ Zhang and ZY Liu and ZL Liu and LC Cai, PHYSICS OF THE EARTH AND PLANETARY INTERIORS, 244, 69-77 (2015). (DOI: 10.1016/j.pepi.2014.10.011) (abstract)
From flat graphene to bulk carbon nanostructures, JA Baimova and LK Rysaeva and B Liu and SV Dmitriev and K Zhou, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 252, 1502-1507 (2015). (DOI: 10.1002/pssb.201451654) (abstract)
Friction between silicon and diamond at the nanoscale, LC Bai and ZD Sha and N Srikanth and QX Pei and X Wang and DJ Srolovitz and K Zhou, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 48, 255303 (2015). (DOI: 10.1088/0022-3727/48/25/255303) (abstract)
Displacement cascades and defects annealing in tungsten, Part I: Defect database from molecular dynamics simulations, W Setyawan and G Nandipati and KJ Roche and HL Heinisch and BD Wirth and RJ Kurtz, JOURNAL OF NUCLEAR MATERIALS, 462, 329-337 (2015). (DOI: 10.1016/j.jnucmat.2014.12.056) (abstract)
SAXS-Guided Metadynamics, D Kimanius and I Pettersson and G Schluckebier and E Lindahl and M Andersson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 3491-3498 (2015). (DOI: 10.1021/acs.jctc.5b00299) (abstract)
Heat Transfer Characteristics in an Asymmetrical Solid-Liquid System by Molecular Dynamics Simulations, Y Feng and XG Liang, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 36, 1519-1529 (2015). (DOI: 10.1007/s10765-015-1897-0) (abstract)
Phonon Transport Simulator (PhonTS), A Chernatynskiy and SR Phillpot, COMPUTER PHYSICS COMMUNICATIONS, 192, 196-204 (2015). (DOI: 10.1016/j.cpc.2015.01.008) (abstract)
A parallel implementation of an off-lattice individual-based model of multicellular populations, DG Harvey and AG Fletcher and JM Osborne and J Pitt-Francis, COMPUTER PHYSICS COMMUNICATIONS, 192, 130-137 (2015). (DOI: 10.1016/j.cpc.2015.03.005) (abstract)
Strong scaling of general-purpose molecular dynamics simulations on GPUs, J Glaser and TD Nguyen and JA Anderson and P Lui and F Spiga and JA Millan and DC Morse and SC Glotzer, COMPUTER PHYSICS COMMUNICATIONS, 192, 97-107 (2015). (DOI: 10.1016/j.cpc.2015.02.028) (abstract)
Size-dependent deformation mechanisms in hollow silicon nanoparticles, L Yang and JJ Bian and H Zhang and XR Niu and GF Wang, AIP ADVANCES, 5, 077162 (2015). (DOI: 10.1063/1.4927509) (abstract)
Anomalous compliance and early yielding of nanoporous gold, BND Ngo and A Stukowski and N Mameka and J Markmann and K Albe and J Weissmuller, ACTA MATERIALIA, 93, 144-155 (2015). (DOI: 10.1016/j.actamat.2015.04.021) (abstract)
Homogeneous shear-driven reversible alpha-to-alpha '' phase transformation and superelasticity of titanium investigated by molecular dynamics simulations, Y Li and JH Li and BX Liu, ACTA MATERIALIA, 93, 105-113 (2015). (DOI: 10.1016/j.actamat.2015.04.009) (abstract)
Effect of hydrogen on grain boundary migration in tungsten, Y Yu and XL Shu and YN Liu and LL Niu and S Jin and F Gao and GH Lu, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 58, 077001 (2015). (DOI: 10.1007/s11433-015-5662-y) (abstract)
Influence of high-intensity pulsed ion bean irradiation energy on. magnesium alloy surface modification, P Li and Y Zou and ZP Zhang, VACUUM, 117, 8-11 (2015). (DOI: 10.1016/j.vacuum.2015.03.025) (abstract)
Parallel algorithm for multiscale atomistic/continuum simulations using LAMMPS, F Pavia and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 055002 (2015). (DOI: 10.1088/0965-0393/23/5/055002) (abstract)
Effect of stacking fault energy on mechanism of plastic deformation in nanotwinned FCC metals, V Borovikov and MI Mendelev and AH King and R LeSar, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 055003 (2015). (DOI: 10.1088/0965-0393/23/5/055003) (abstract)
Interplay between intrinsic point defects and low-angle grain boundary in bcc tungsten: effects of local stress field, LL Niu and Y Zhang and XL Shu and S Jin and HB Zhou and F Gao and GH Lu, JOURNAL OF PHYSICS- CONDENSED MATTER, 27, 255007 (2015). (DOI: 10.1088/0953-8984/27/25/255007) (abstract)
Temperature-induced phase transformation of Fe1-xNix alloys: molecular- dynamics approach, E Sak-Saracino and HM Urbassek, EUROPEAN PHYSICAL JOURNAL B, 88, 169 (2015). (DOI: 10.1140/epjb/e2015-60227-x) (abstract)
Dynamic stability of displacement-based atomistic/continuum coupling methods, T Junge and G Anciaux and JF Molinari, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 80, 103-120 (2015). (DOI: 10.1016/j.jmps.2015.04.004) (abstract)
Molecular dynamics study of fission gas bubble nucleation in UO2, XY Liu and DA Andersson, JOURNAL OF NUCLEAR MATERIALS, 462, 8-14 (2015). (DOI: 10.1016/j.jnucmat.2015.03.030) (abstract)
Thermal Transport Mechanisms in Carbon Nanotube-Nanofluids Identified From Molecular Dynamics Simulations, JW Lee and AJ Meade and EV Barrera and JA Templeton, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 137, 072401 (2015). (DOI: 10.1115/1.4029913) (abstract)
Auxeticity of face-centered cubic metal (001) nanoplates, DT Ho and H Kim and SY Kwon and SY Kim, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 252, 1492-1501 (2015). (DOI: 10.1002/pssb.201451722) (abstract)
Study of precursor chemistry and solvent systems in pp-MOCVD processing with alumina case study, NR Gunby and S Krumdieck and H Murthy and SL Masters and SS Miya, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 212, 1519-1526 (2015). (DOI: 10.1002/pssa.201532309) (abstract)
Bimodal Phonon Scattering in Graphene Grain Boundaries, P Yasaei and A Fathizadeh and R Hantehzadeh and AK Majee and A El-Ghandour and D Estrada and C Foster and Z Aksamija and F Khalili-Araghi and A Salehi- Khojin, NANO LETTERS, 15, 4532-4540 (2015). (DOI: 10.1021/acs.nanolett.5b01100) (abstract)
Density and Viscosity of Binary Liquid Mixtures of Ethanol+1-Hexanol and Ethanol+1-Heptanol from (293.15 to 328.15) K at 0.1 MPa, JJ Cano- Gomez and GA Iglesias-Silva and EO Castrejon-Gonzalez and M Ramos- Estrada and KR Hall, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 60, 1945-1955 (2015). (DOI: 10.1021/je501133u) (abstract)
Computational Investigations of Arginine-Rich Peptides Interacting with Lipid Membranes, JM Hu and WD Tian and YQ Ma, MACROMOLECULAR THEORY AND SIMULATIONS, 24, 399-406 (2015). (DOI: 10.1002/mats.201500023) (abstract)
Vesicle-Like Globules of Amphiphilic Macromolecules, AA Glagoleva and VV Vasilevskaya and AR Khokhlov, MACROMOLECULAR THEORY AND SIMULATIONS, 24, 393-398 (2015). (DOI: 10.1002/mats.201500024) (abstract)
Analysis on Dissociation of Pyramidal I Dislocation in Magnesium by Generalized-Stacking-Fault Energy, Q Zu and YF Guo and XZ Tang, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 28, 876-882 (2015). (DOI: 10.1007/s40195-015-0271-3) (abstract)
Heat transfer through metal-graphene interfaces, T Wejrzanowski and M Grybczuk and M Wasiluk and KJ Kurzydlowski, AIP ADVANCES, 5, 077142 (2015). (DOI: 10.1063/1.4927389) (abstract)
Mechanistic Influence of Nanometer Length-Scale Surface Chemistry on DNA Hybridization, P Das and S Zafar, ACS NANO, 9, 7466-7478 (2015). (DOI: 10.1021/acsnano.5b02530) (abstract)
Reset and switch protocols at Landauer limit in a graphene buckled ribbon, I Neri and M Lopez-Suarez and D Chiuchiu and L Gammaitoni, EPL, 111, 10004 (2015). (DOI: 10.1209/0295-5075/111/10004) (abstract)
MD Simulations of tRNA and Aminoacyl-tRNA Synthetases: Dynamics, Folding, Binding, and Allostery, R Li and LM Macnamara and JD Leuchter and RW Alexander and SS Cho, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 16, 15872-15902 (2015). (DOI: 10.3390/ijms160715872) (abstract)
Model of fracture of metal melts and the strength of melts under dynamic conditions, PN Mayer and AE Mayer, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 121, 35-47 (2015). (DOI: 10.1134/S1063776115060096) (abstract)
Avalanches and diffusion in bubble rafts, CE Maloney, EPL, 111, 28001 (2015). (DOI: 10.1209/0295-5075/111/28001) (abstract)
Molecular dynamics simulation on selective etching of alpha-quartz and amorphous quartz substrate using low-energy argon ion bombardment model in dry etching process, AHA Manap and K Mohamed, JOURNAL OF MICRO- NANOLITHOGRAPHY MEMS AND MOEMS, 14, 033505 (2015). (DOI: 10.1117/1.JMM.14.3.033505) (abstract)
Strength of solid and molten aluminum under dynamic tension, AE Mayer and PN Mayer, JETP LETTERS, 102, 80-84 (2015). (DOI: 10.1134/S0021364015140088) (abstract)
NON-EQUILIBRIUM MOLECULAR DYNAMICS USED TO OBTAIN SORET COEFFICIENTS OF BINARY HYDROCARBON MIXTURES, FA Furtado and AJ Silveira and CRA Abreu and FW Tavares, BRAZILIAN JOURNAL OF CHEMICAL ENGINEERING, 32, 683-698 (2015). (DOI: 10.1590/0104-6632.20150323s00003445) (abstract)
Noise energy harvesting in buckled BN nanoribbons from molecular dynamics, M Lopez-Suarez and G Abadal and L Gammaitoni and R Rurali, NANO ENERGY, 15, 329-334 (2015). (DOI: 10.1016/j.nanoen.2015.04.021) (abstract)
Extrapolating Dynamic Leidenfrost Principles to Metallic Nanodroplets on Asymmetrically Textured Surfaces, JE Horne and NV Lavrik and H Terrones and M Fuentes-Cabrera, SCIENTIFIC REPORTS, 5, 11769 (2015). (DOI: 10.1038/srep11769) (abstract)
Monte Carlo simulation of kinetically slowed down phase separation, S Ruzicka and MP Allen, EUROPEAN PHYSICAL JOURNAL E, 38, 68 (2015). (DOI: 10.1140/epje/i2015-15068-5) (abstract)
Fracture toughness of Cu and Ni single crystals with a nanocrack, CB Cui and SD Kim and HG Beom, JOURNAL OF MATERIALS RESEARCH, 30, 1957-1964 (2015). (DOI: 10.1557/jmr.2015.139) (abstract)
Tuning interfacial thermal conductance of graphene embedded in soft materials by vacancy defects, Y Liu and CZ Hu and JS Huang and BG Sumpter and R Qiao, JOURNAL OF CHEMICAL PHYSICS, 142, 244703 (2015). (DOI: 10.1063/1.4922775) (abstract)
The local stress state of a running shear band in amorphous solids, J Luo and YF Shi, JOURNAL OF MATERIALS RESEARCH, 30, 1979-1987 (2015). (DOI: 10.1557/jmr.2015.141) (abstract)
Cooling-rate dependence of kinetic and mechanical stabilities of simulated glasses, H Staley and E Flenner and G Szamel, JOURNAL OF CHEMICAL PHYSICS, 142, 244508 (2015). (DOI: 10.1063/1.4922937) (abstract)
Effect of folded and crumpled morphologies of graphene oxide platelets on the mechanical performances of polymer nanocomposites, J Shang and YL Chen and YG Zhou and LQ Liu and GR Wang and XL Li and J Kuang and Q Liu and ZH Dai and H Miao and LJ Zhi and Z Zhang, POLYMER, 68, 131-139 (2015). (DOI: 10.1016/j.polymer.2015.05.003) (abstract)
Depth sensing-induced inelastic deformation at heterogeneous polymer surface, L Dai and V Sorkin and YW Zhang, POLYMER, 68, 11-16 (2015). (DOI: 10.1016/j.polymer.2015.05.002) (abstract)
Effect of Pore Size and Interactions on Paracetamol Aggregation in Porous Polyethylene Glycol Diacrylate Polymers, M Sharma and BL Trout, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 8135-8145 (2015). (DOI: 10.1021/jp512788a) (abstract)
Thermal AND Gate Using a Monolayer Graphene Nanoribbon, S Pal and IK Puri, SMALL, 11, 2910-2917 (2015). (DOI: 10.1002/smll.201303888) (abstract)
Controlling the Location of Bare Nanoparticles in Polymer-Nanoparticle Blend Films by Adding Polymer-Grafted Nanoparticles, KK Sriramoju and V Padmanabhan, PHYSICAL REVIEW LETTERS, 114, 258301 (2015). (DOI: 10.1103/PhysRevLett.114.258301) (abstract)
Burning Graphene Layer-by-Layer, VA Ermakov and AV Alaferdov and AR Vaz and E Perim and PAS Autreto and R Paupitz and DS Galvao and SA Moshkalev, SCIENTIFIC REPORTS, 5, 11546 (2015). (DOI: 10.1038/srep11546) (abstract)
Mechanical and Structural Characterization of Semicrystalline Polyethylene under Tensile Deformation by Molecular Dynamics Simulations, IC Yeh and JW Andzelm and GC Rutledge, MACROMOLECULES, 48, 4228-4239 (2015). (DOI: 10.1021/acs.macromol.5b00697) (abstract)
Untangling the Effects of Chain Rigidity on the Structure and Dynamics of Strongly Adsorbed Polymer Melts, JMY Carrillo and SW Cheng and R Kumar and M Goswami and AP Sokolov and BG Sumpter, MACROMOLECULES, 48, 4207-4219 (2015). (DOI: 10.1021/acs.macromol.5b00624) (abstract)
Molecular Dynamics Simulation of Conformational Transition and Frictional Performance Modulation of Densely Packed Self-Assembled Mono layers Based on Electrostatic Stimulation, X Ma and P Shrotriya, LANGMUIR, 31, 6729-6741 (2015). (DOI: 10.1021/acs.langmuir.5b00956) (abstract)
Diffusion of a Janus nanoparticle in an explicit solvent: A molecular dynamics simulation study, A Kharazmi and NV Priezjev, JOURNAL OF CHEMICAL PHYSICS, 142, 234503 (2015). (DOI: 10.1063/1.4922689) (abstract)
Lattice mismatch induced ripples and wrinkles in planar graphene/boron nitride superlattices, D Nandwana and E Ertekin, JOURNAL OF APPLIED PHYSICS, 117, 234304 (2015). (DOI: 10.1063/1.4922504) (abstract)
The peculiarity of the metal-ceramic interface, ZL Zhang and Y Long and S Cazottes and R Daniel and C Mitterer and G Dehm, SCIENTIFIC REPORTS, 5, 11460 (2015). (DOI: 10.1038/srep11460) (abstract)
Efficient phonon blocking in SiC antiphase superlattice nanowires, SY Xiong and B Latour and YX Ni and S Volz and Y Chalopin, PHYSICAL REVIEW B, 91, 224307 (2015). (DOI: 10.1103/PhysRevB.91.224307) (abstract)
Overcoming the structural versus energy dissipation trade-off in highly crosslinked polymer networks: Ultrahigh strain rate response in polydicyclopentadiene, DB Knorr and KA Masser and RM Elder and TW Sirk and MD Hindenlang and JH Yu and AD Richardson and SE Boyd and WA Spurgeon and JL Lenhart, COMPOSITES SCIENCE AND TECHNOLOGY, 114, 17-25 (2015). (DOI: 10.1016/j.compscitech.2015.03.021) (abstract)
Mechanical Failure Mode of Metal Nanowires: Global Deformation versus Local Deformation, DT Ho and Y Im and SY Kwon and YY Earmme and SY Kim, SCIENTIFIC REPORTS, 5, 11050 (2015). (DOI: 10.1038/srep11050) (abstract)
Mechanisms of Ultrashort Laser-Induced Fragmentation of Metal Nanoparticles in Liquids: Numerical Insights, L Delfour and TE Itina, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 13893-13900 (2015). (DOI: 10.1021/acs.jpcc.5b02084) (abstract)
Influence of Dislocations on the Shock Sensitivity of RDX: Molecular Dynamics Simulations by Reactive Force Field, XG Xue and YS Wen and XP Long and JS Li and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 13735-13742 (2015). (DOI: 10.1021/acs.jpcc.5b03298) (abstract)
ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles, P Broqvist and J Kullgren and MJ Wolf and ACT van Duin and K Hermansson, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 13598-13609 (2015). (DOI: 10.1021/acs.jpcc.5b01597) (abstract)
Effect of Ultrahigh Stiffness of Defective Graphene from Atomistic Point of View, DG Kvashnin and PB Sorokin, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6, 2384-2387 (2015). (DOI: 10.1021/acs.jpclett.5b00740) (abstract)
Molecular Dynamics Simulations about Adsorption and Displacement of Methane in Carbon Nanochannels, HA Wu and J Chen and H Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 13652-13657 (2015). (DOI: 10.1021/acs.jpcc.5b02436) (abstract)
Molecular-Level Details about Liquid H2O Interactions with CO and Sugar Alcohol Adsorbates on Pt(111) Calculated Using Density Functional Theory and Molecular Dynamics, CJ Bodenschatz and S Sarupria and RB Getman, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 13642-13651 (2015). (DOI: 10.1021/acs.jpcc.5b02333) (abstract)
Molecular Dynamics Investigation of the Effects of Tip-Substrate Interactions during Nanoindentation, F Tavazza and TP Senftle and C Zou and CA Becker and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 13580-13589 (2015). (DOI: 10.1021/acs.jpcc.5b01275) (abstract)
Ion Transport through Ultrathin Electrolyte under Applied Voltages, Z Cao and YX Peng and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 7516-7521 (2015). (DOI: 10.1021/jp511260v) (abstract)
Enhanced Mechanical Stability of Gold Nanotips through Carbon Nanocone Encapsulation, AG Cano-Marquez and WG Schmidt and J Ribeiro-Soares and LG Cancado and WN Rodrigues and AP Santos and CA Furtado and PAS Autreto and R Paupitz and DS Galvao and A Jorio, SCIENTIFIC REPORTS, 5, 10408 (2015). (DOI: 10.1038/srep10408) (abstract)
Physical Origins of Thermal Properties of Cement Paste, MJA Qomi and FJ Ulm and RJM Pellenq, PHYSICAL REVIEW APPLIED, 3, 064010 (2015). (DOI: 10.1103/PhysRevApplied.3.064010) (abstract)
Expanded Porphyrins as Two-Dimensional Porous Membranes for CO2 Separation, ZQ Tian and S Dai and DE Jiang, ACS APPLIED MATERIALS & INTERFACES, 7, 13073-13079 (2015). (DOI: 10.1021/acsami.5b03275) (abstract)
Poly(N-isopropylacrylamide)-Based Mixed Brushes: A Computer Simulation Study, F Leonforte and M Muller, ACS APPLIED MATERIALS & INTERFACES, 7, 12450-12462 (2015). (DOI: 10.1021/am5076309) (abstract)
Polymorphism of dioctyl-terthiophene within thin films: The role of the first monolayer, C Lercher and C Rothel and OM Roscioni and YH Geerts and Q Shen and C Teichert and R Fischer and G Leising and M Sferrazza and G Gbabode and R Resel, CHEMICAL PHYSICS LETTERS, 630, 12-17 (2015). (DOI: 10.1016/j.cplett.2015.04.027) (abstract)
Ligand structure and mechanical properties of single-nanoparticle-thick membranes, KM Salerno and DS Bolintineanu and JMD Lane and GS Grest, PHYSICAL REVIEW E, 91, 062403 (2015). (DOI: 10.1103/PhysRevE.91.062403) (abstract)
Polyampholyte Brushes Grafted on the Surface of a Spherical Cavity: Effect of the Charged Monomer Sequence, Grafting Density, and Chain Stiffness, QQ Cao and H You, LANGMUIR, 31, 6375-6384 (2015). (DOI: 10.1021/acs.langmuir.5b01190) (abstract)
Cohesive zone representation of crack and void growth in single crystal nickel via molecular dynamics simulation, YL Li and WP Wu and NL Li and Y Qi, COMPUTATIONAL MATERIALS SCIENCE, 104, 212-218 (2015). (DOI: 10.1016/j.commatsci.2015.04.011) (abstract)
The effect of point defects and nanoparticles on thermal conductivity of magnesium silicide, HJ Zhang and T Zheng and B Gnade and K Cho, COMPUTATIONAL MATERIALS SCIENCE, 104, 172-176 (2015). (DOI: 10.1016/j.commatsci.2015.03.014) (abstract)
Molecular dynamics simulation studies on the size dependent tensile deformation and fracture behaviour of body centred cubic iron nanowires, G Sainath and BK Choudhary and T Jayakumar, COMPUTATIONAL MATERIALS SCIENCE, 104, 76-83 (2015). (DOI: 10.1016/j.commatsci.2015.03.053) (abstract)
Structural differences of amorphous Cu65Zr35 between rapidly quenched and topologically destabilized crystalline Cu and Zr metals by molecular dynamics simulations, MF de Oliveira and GA Almyras and GA Evangelakis, COMPUTATIONAL MATERIALS SCIENCE, 104, 92-97 (2015). (DOI: 10.1016/j.commatsci.2015.03.041) (abstract)
MOLSIM: A modular molecular simulation software, J Rescic and P Linse, JOURNAL OF COMPUTATIONAL CHEMISTRY, 36, 1259-1274 (2015). (DOI: 10.1002/jcc.23919) (abstract)
Molecular modeling of the effects of 40Ar recoil in illite particles on their K-Ar isotope dating, M Szczerba and A Derkowski and AG Kalinichev and J Srodon, GEOCHIMICA ET COSMOCHIMICA ACTA, 159, 162-176 (2015). (DOI: 10.1016/j.gca.2015.03.005) (abstract)
Nanoporous graphene as a reverse osmosis membrane: Recent insights from theory and simulation, D Cohen-Tanugi and JC Grossman, DESALINATION, 366, 59-70 (2015). (DOI: 10.1016/j.desal.2014.12.046) (abstract)
Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration, SR Varanasi and OA Guskova and A John and JU Sommer, JOURNAL OF CHEMICAL PHYSICS, 142, 224308 (2015). (DOI: 10.1063/1.4922322) (abstract)
Hardening and crystallization in monatomic metallic glass during elastic cycling, R Cao and Y Deng and C Deng, JOURNAL OF MATERIALS RESEARCH, 30, 1820-1826 (2015). (DOI: 10.1557/jmr.2015.130) (abstract)
Molecular dynamics simulation of amplitude modulation atomic force microscopy, XL Hu and P Egberts and YL Dong and A Martini, NANOTECHNOLOGY, 26, 235705 (2015). (DOI: 10.1088/0957-4484/26/23/235705) (abstract)
Size-dependent fracture properties of cracked silicon nanofilms, XR Zhuo and HG Beom, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 636, 470-475 (2015). (DOI: 10.1016/j.msea.2015.04.015) (abstract)
Vacancy-Vacancy Interaction Induced Oxygen Diffusivity Enhancement in Undoped Nonstoichiometric Ceria, FL Yuan and YW Zhang and WJ Weber, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 13153-13159 (2015). (DOI: 10.1021/acs.jpcc.5b01317) (abstract)
Adsorption of Normal-Alkanes on Fe(110), FeO(110), and Fe2O3(0001): Influence of Iron Oxide Surfaces, TD Ta and AK Tieu and HT Zhu and B Kosasih, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 12999-13010 (2015). (DOI: 10.1021/acs.jpcc.5b01847) (abstract)
Cascade morphology transition in bcc metals, W Setyawan and AP Selby and N Juslin and RE Stoller and BD Wirth and RJ Kurtz, JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 225402 (2015). (DOI: 10.1088/0953-8984/27/22/225402) (abstract)
Effect of Induced Self-Organization in Mixtures of Amphiphilic Macromolecules with Different Stiffness, MK Glagolev and VV Vasilevskaya and AR Khokhlov, MACROMOLECULES, 48, 3767-3774 (2015). (DOI: 10.1021/acs.macromol.5b00188) (abstract)
Thermal conductivity of Bi2Te3 tilted nanowires, a molecular dynamics study, S Li and L Chaput and N Stein and C Frantz and D Lacroix and K Termentzidis, APPLIED PHYSICS LETTERS, 106, 233108 (2015). (DOI: 10.1063/1.4922480) (abstract)
Direction dependent thermal conductivity of monolayer phosphorene: Parameterization of Stillinger-Weber potential and molecular dynamics study, W Xu and LY Zhu and YQ Cai and G Zhang and BW Li, JOURNAL OF APPLIED PHYSICS, 117, 214308 (2015). (DOI: 10.1063/1.4922118) (abstract)
Size- and structure-dependence of thermal and mechanical behaviors of single-crystalline and polytypic superlattice ZnS nanowires, J Moon and M Cho and M Zhou, JOURNAL OF APPLIED PHYSICS, 117, 214307 (2015). (DOI: 10.1063/1.4921974) (abstract)
Thermal conductivity of nanostructured SixGe1-x in amorphous limit by molecular dynamics simulation, P Norouzzadeh and A Nozariasbmarz and JS Krasinski and D Vashaee, JOURNAL OF APPLIED PHYSICS, 117, 214303 (2015). (DOI: 10.1063/1.4921536) (abstract)
Molecular dynamics simulation study of sodium dodecyl sulfate micelle: Water penetration and sodium dodecyl sulfate dissociation, BJ Chun and JI Choi and SS Jang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 474, 36-43 (2015). (DOI: 10.1016/j.colsurfa.2015.03.002) (abstract)
Adsorption of carboxylate on calcium carbonate (10 (1)over-bar 4) surface: Molecular simulation approach, BJ Chun and SG Lee and JI Choi and SS Jang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 474, 9-17 (2015). (DOI: 10.1016/j.colsurfa.2015.03.003) (abstract)
Stress-driven crystallization via shear-diffusion transformations in a metallic glass at very low temperatures, YW Mao and J Li and YC Lo and XF Qian and E Ma, PHYSICAL REVIEW B, 91, 214103 (2015). (DOI: 10.1103/PhysRevB.91.214103) (abstract)
Spectral phonon mean free path and thermal conductivity accumulation in defected graphene: The effects of defect type and concentration, TL Feng and XL Ruan and ZQ Ye and BY Cao, PHYSICAL REVIEW B, 91, 224301 (2015). (DOI: 10.1103/PhysRevB.91.224301) (abstract)
Understanding the Swelling Behavior of Modified Nanoclay Filler Particles in Water and Ethanol, S Metz and RL Anderson and DL Geatches and JL Suter and R Lines and HC Greenwell, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 12625-12642 (2015). (DOI: 10.1021/jp512257z) (abstract)
Atomistic Description of Pressure-Driven Flow of Aqueous Salt Solutions through Charged Silica Nanopores, NR Haria and CD Lorenz, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 12298-12311 (2015). (DOI: 10.1021/jp5129639) (abstract)
Toward the Ultra-incompressible Carbon Materials. Computational Simulation and Experimental Observation, YA Kvashnina and AG Kvashnin and MY Popov and BA Kulnitskiy and IA Perezhogin and EV Tyukalova and LA Chernozatonskii and PB Sorokin and VD Blank, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6, 2147-2152 (2015). (DOI: 10.1021/acs.jpclett.5b00748) (abstract)
Effect of Covalent Functionalization on Thermal Transport across Graphene-Polymer Interfaces, Y Wang and HF Zhan and Y Xiang and C Yang and CM Wang and YY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 12731-12738 (2015). (DOI: 10.1021/acs.jpcc.5b02920) (abstract)
Effect of Laser Annealing on the Structure of Amorphous Porous SiCOH Materials, AM Raymunt and RT Bell and MO Thompson and P Clancy, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 12616-12624 (2015). (DOI: 10.1021/jp5111967) (abstract)
Molecular Models of Cesium and Rubidium Adsorption on Weathered Micaceous Minerals, LK Zaunbrecher and RT Cygan and WC Elliott, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 5691-5700 (2015). (DOI: 10.1021/jp512824k) (abstract)
Ultimate Osmosis Engineered by the Pore Geometry and Functionalization of Carbon Nanostructures, ZG Song and ZP Xu, SCIENTIFIC REPORTS, 5, 10597 (2015). (DOI: 10.1038/srep10597) (abstract)
Constructing three-dimensional (3D) nanocrystalline models of Li4SiO4 for numerical modeling and simulation, YH Shen and T Gao and XF Tian and XJ Chen and CJ Xiao and TC Lu, SCIENTIFIC REPORTS, 5, 10698 (2015). (DOI: 10.1038/srep10698) (abstract)
Cavitation in crosslinked polymers: Molecular dynamics simulations of network formation, M Zee and AJ Feickert and DM Kroll and SG Croll, PROGRESS IN ORGANIC COATINGS, 83, 55-63 (2015). (DOI: 10.1016/j.porgcoat.2015.01.022) (abstract)
Non-coherent Cu grain boundaries driven by continuous vacancy loading, WS Yu and MJ Demkowicz, JOURNAL OF MATERIALS SCIENCE, 50, 4047-4065 (2015). (DOI: 10.1007/s10853-015-8961-9) (abstract)
Pressless process in route of obtaining sintered Nd-Fe-B magnets, AG Popov and OA Golovnia and VA Bykov, JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 383, 226-231 (2015). (DOI: 10.1016/j.jmmm.2014.10.140) (abstract)
A scalable consistent second-order SPH solver for unsteady low Reynolds number flows, N Trask and M Maxey and K Kim and M Perego and ML Parks and K Yang and JC Xu, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 289, 155-178 (2015). (DOI: 10.1016/j.cma.2014.12.027) (abstract)
Graphite melting: Atomistic kinetics bridges theory and experiment, ND Orekhov and VV Stegailov, CARBON, 87, 358-364 (2015). (DOI: 10.1016/j.carbon.2015.02.049) (abstract)
The comparison of two domain repartitioning methods used for parallel discrete element computations of the hopper discharge, D Markauskas and A Kaceniauskas, ADVANCES IN ENGINEERING SOFTWARE, 84, 68-76 (2015). (DOI: 10.1016/j.advengsoft.2014.12.002) (abstract)
Observation of morphology and stress distribution around dislocation in Ni3Al on the atomic scale, SY Ma and NN Ren and JX Zhang, SOLID STATE COMMUNICATIONS, 211, 4-9 (2015). (DOI: 10.1016/j.ssc.2015.03.010) (abstract)
Formation of dislocation networks in a coherent Cu Sigma 3(111) twin boundary, JB Jeon and G Dehm, SCRIPTA MATERIALIA, 102, 71-74 (2015). (DOI: 10.1016/j.scriptamat.2015.02.016) (abstract)
A molecular dynamics study of lithium grain boundary intercalation in graphite, CM Shumeyko and EB Webb, SCRIPTA MATERIALIA, 102, 43-46 (2015). (DOI: 10.1016/j.scriptamat.2015.02.010) (abstract)
Hydrogen Embrittlement Understood, IM Robertson and P Sofronis and A Nagao and ML Martin and S Wang and DW Gross and KE Nygren, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 46A, 2323-2341 (2015). (DOI: 10.1007/s11661-015-2836-1) (abstract)
On the origin of abnormal phonon transport of graphyne, YH Jing and M Hu and YF Gao and LC Guo and Y Sun, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 85, 880-889 (2015). (DOI: 10.1016/j.ijheatmasstransfer.2015.02.050) (abstract)
Atomistic simulations of 1/2 < 110 > screw dislocation core in magnesium oxide, P Carrez and J Godet and P Cordier, COMPUTATIONAL MATERIALS SCIENCE, 103, 250-255 (2015). (DOI: 10.1016/j.commatsci.2014.10.019) (abstract)
Nanoscratching of iron: A molecular dynamics study of the influence of surface orientation and scratching direction, Y Gao and A Brodyanski and M Kopnarski and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 103, 77-89 (2015). (DOI: 10.1016/j.commatsci.2015.03.011) (abstract)
Thermal resistance from irradiation defects in graphite, LD Oliveira and PA Greaney, COMPUTATIONAL MATERIALS SCIENCE, 103, 68-76 (2015). (DOI: 10.1016/j.commatsci.2015.03.001) (abstract)
alpha-Al2O3 nanoslab fracture and fatigue behavior, O Verners and G Psofogiannakis and ACT van Duin, COMPUTATIONAL MATERIALS SCIENCE, 103, 38-44 (2015). (DOI: 10.1016/j.commatsci.2015.02.048) (abstract)
The energetic impact of small CdxTey clusters on Cadmium Telluride, M Yu and SD Kenny, THIN SOLID FILMS, 584, 41-45 (2015). (DOI: 10.1016/j.tsf.2014.12.019) (abstract)
Multiscale modeling of lattice dynamical instability in gamma-TiAl crystal, K Xiong and XH Liu and JF Gu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 045006 (2015). (DOI: 10.1088/0965-0393/23/4/045006) (abstract)
Angular dependent potential for alpha-boron and large-scale molecular dynamics simulations, P Pokatashkin and A Kuksin and A Yanilkin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 045014 (2015). (DOI: 10.1088/0965-0393/23/4/045014) (abstract)
Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy, MI Mendelev and F Zhang and Z Ye and Y Sun and MC Nguyen and SR Wilson and CZ Wang and KM Ho, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 045013 (2015). (DOI: 10.1088/0965-0393/23/4/045013) (abstract)
Calculations of lattice vibrational mode lifetimes using Jazz: a Python wrapper for LAMMPS, Y Gao and H Wang and MS Daw, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 045002 (2015). (DOI: 10.1088/0965-0393/23/4/045002) (abstract)
Influence of Nanopores on the Tensile/Compressive Mechanical Behavior of Crystalline CoSb3: A Molecular Dynamics Study, WJ Li and GD Li and XQ Yang and LS Liu and PC Zhai, JOURNAL OF ELECTRONIC MATERIALS, 44, 1477-1482 (2015). (DOI: 10.1007/s11664-014-3420-y) (abstract)
Coarse-grained molecular-dynamics simulations of capped crosslinked polymer films: Equilibrium structure and glass-transition temperature, T Davris and AV Lyulin, POLYMER COMPOSITES, 36, 1012-1019 (2015). (DOI: 10.1002/pc.23413) (abstract)
Fundamental differences between glassy dynamics in two and three dimensions, E Flenner and G Szamel, NATURE COMMUNICATIONS, 6, 7392 (2015). (DOI: 10.1038/ncomms8392) (abstract)
Strain Hardening and Size Effect in Five-fold Twinned Ag Nanowires, S Narayanan and GM Cheng and Z Zeng and Y Zhu and T Zhu, NANO LETTERS, 15, 4037-4044 (2015). (DOI: 10.1021/acs.nanolett.5b01015) (abstract)
Fracture behavior of lithium single crystal in the framework of (semi-)empirical force field derived from first-principles, S Groh and M Alam, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 045008 (2015). (DOI: 10.1088/0965-0393/23/4/045008) (abstract)
Hydrogen Embrittlement Understood, IM Robertson and P Sofronis and A Nagao and ML Martin and S Wang and DW Gross and KE Nygren, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 46, 1085-1103 (2015). (DOI: 10.1007/s11663-015-0325-y) (abstract)
Molecular dynamics and atomistic based continuum studies of the interfacial behavior of nanoreinforced epoxy, QL Xiong and SA Meguid and Y Wang and GJ Weng, MECHANICS OF MATERIALS, 85, 38-46 (2015). (DOI: 10.1016/j.mechmat.2015.02.005) (abstract)
Revised Variable Soft Sphere and Lennard-Jones Model Parameters for Eight Common Gases up to 2200 K, AB Weaver and AA Alexeenko, JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 44, 023103 (2015). (DOI: 10.1063/1.4921245) (abstract)
Thermophysical properties and oxygen transport in the (U-x,Pu1-x)O-2 lattice, MWD Cooper and ST Murphy and MJD Rushton and RW Grimes, JOURNAL OF NUCLEAR MATERIALS, 461, 206-214 (2015). (DOI: 10.1016/j.jnucmat.2015.03.024) (abstract)
Molecular dynamics simulation study of rheological properties of CuO- water nanofluid, A Loya and GG Ren, JOURNAL OF MATERIALS SCIENCE, 50, 4075-4082 (2015). (DOI: 10.1007/s10853-015-8963-7) (abstract)
Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations, M Dontgen and MD Przybylski-Freund and LC Kroger and WA Kopp and AE Ismail and K Leonhard, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 2517-2524 (2015). (DOI: 10.1021/acs.jctc.5b00201) (abstract)
Designing Free Energy Surfaces That Match Experimental Data with Metadynamics, AD White and JF Dama and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 2451-2460 (2015). (DOI: 10.1021/acs.jctc.5b00178) (abstract)
Easy Transition Path Sampling Methods: Flexible-Length Aimless Shooting and Permutation Shooting, RG Mullen and JE Shea and B Peters, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 2421-2428 (2015). (DOI: 10.1021/acs.jctc.5b00032) (abstract)
A molecular dynamics investigation of heat transfer across a disordered thin film, C Shao and H Bao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 85, 33-40 (2015). (DOI: 10.1016/j.ijheatmasstransfer.2015.01.094) (abstract)
On the friction and adhesion hysteresis between polymer brushes attached to curved surfaces: Rate and solvation effects, S de Beer and GD Kenmoe and MH Muser, FRICTION, 3, 148-160 (2015). (DOI: 10.1007/s40544-015-0078-2) (abstract)
Electrochemical double layer near polar reduced graphene oxide electrode: Insights from molecular dynamic study, K Xu and X Ji and C Chen and HZ Wan and L Miao and JJ Jiang, ELECTROCHIMICA ACTA, 166, 142-149 (2015). (DOI: 10.1016/j.electacta.2015.03.101) (abstract)
Multi-million atom Monte Carlo simulation of oxide materials and solid solutions, JA Purton and NL Allan, COMPUTATIONAL MATERIALS SCIENCE, 103, 244-249 (2015). (DOI: 10.1016/j.commatsci.2015.03.016) (abstract)
Energy filtering transmission electron microscopy and atomistic simulations of tribo-induced hybridization change of nanocrystalline diamond coating, MID Bouchet and C Matta and B Vacher and T Le-Mogne and JM Martin and J von Lautz and T Ma and L Pastewka and J Otschik and P Gumbsch and M Moseler, CARBON, 87, 317-329 (2015). (DOI: 10.1016/j.carbon.2015.02.041) (abstract)
DNA Trans location in Nanometer Thick Silicon Nanopores, JA Rodriguez- Manzo and M Puster and A Nicolai and V Meunier and M Drndic, ACS NANO, 9, 6555-6564 (2015). (DOI: 10.1021/acsnano.5b02531) (abstract)
Water desalination by a designed nanofilter of graphene-charged carbon nanotube: A molecular dynamics study, S Rikhtehgaran and A Lohrasebi, DESALINATION, 365, 176-181 (2015). (DOI: 10.1016/j.desal.2015.02.040) (abstract)
Molecular Statics Simulation of Hydrogen Defect Interaction in Tungsten, XC Li and YA Liu and Y Yu and GJ Niu and GN Luo and XL Shu, PLASMA SCIENCE & TECHNOLOGY, 17, 524-528 (2015). (DOI: 10.1088/1009-0630/17/6/14) (abstract)
Structural changes in elastically stressed crystallites under irradiation, KP Zolnikov and AV Korchuganov and DS Kryzhevich and VM Chernov and SG Psakhie, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 352, 43-46 (2015). (DOI: 10.1016/j.nimb.2015.01.029) (abstract)
Generation of shock waves in iron under irradiation, AV Korchuganov and KP Zolnikov and DS Kryzhevich and VM Chernov and SG Psakhie, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 352, 39-42 (2015). (DOI: 10.1016/j.nimb.2014.11.095) (abstract)
Variable timestep algorithm for molecular dynamics simulation of non- equilibrium processes, NA Marks and M Robinson, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 352, 3-8 (2015). (DOI: 10.1016/j.nimb.2014.11.094) (abstract)
Friction in inertial granular flows: competition between dilation and grain-scale dissipation rates, RC Hurley and JE Andrade, GRANULAR MATTER, 17, 287-295 (2015). (DOI: 10.1007/s10035-015-0564-2) (abstract)
Single layer hydrogenated graphyne membrane for selective hydrogen separation: A molecular dynamics simulation study, M Alaghemandi, CHEMICAL PHYSICS LETTERS, 629, 65-69 (2015). (DOI: 10.1016/j.cplett.2015.03.052) (abstract)
Adhesion of an Ultrasmall Nanoparticle on a Bilayer Membrane is Still Size and Shape Dependent, H Yang and L Wang and B Yuan and K Yang and YQ Ma, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 31, 660-663 (2015). (DOI: 10.1016/j.jmst.2014.09.012) (abstract)
Signature of dislocations and stacking faults of face-centred cubic nanocrystals in coherent X-ray diffraction patterns: a numerical study, M Dupraz and G Beutier and D Rodney and D Mordehai and M Verdier, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 48, 621-644 (2015). (DOI: 10.1107/S1600576715005324) (abstract)
Elasticity of Crystalline Molecular Explosives, DE Hooks and KJ Ramos and CA Bolme and MJ Cawkwell, PROPELLANTS EXPLOSIVES PYROTECHNICS, 40, 333-350 (2015). (DOI: 10.1002/prep.201400282) (abstract)
Molecular Dynamics Simulation of Dislocation and Phase Transition for Ni-Based Superalloys with Twist Grain Boundary, JG Yu and QX Zhang and ZF Yue and R Liu and MK Tang and XW Li, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 12, 1002-1005 (2015). (DOI: 10.1166/jctn.2015.3841) (abstract)
Interface Thermal Resistance between Liquid Water and Various Metallic Surfaces, TQ Vo and B Kim, INTERNATIONAL JOURNAL OF PRECISION ENGINEERING AND MANUFACTURING, 16, 1341-1346 (2015). (DOI: 10.1007/s12541-015-0176-0) (abstract)
Ambient solid-state mechano-chemical reactions between functionalized carbon nanotubes, MA Kabbani and CS Tiwary and PAS Autreto and G Brunetto and A Som and KR Krishnadas and S Ozden and KP Hackenberg and YI Gong and DS Galvao and R Vajtai and AT Kabbani and T Pradeep and PM Ajayan, NATURE COMMUNICATIONS, 6, 7291 (2015). (DOI: 10.1038/ncomms8291) (abstract)
Non-affine fluctuations and the statistics of defect precursors in the planar honeycomb lattice, A Mitra and S Ganguly and S Sengupta and P Sollich, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, P06025 (2015). (DOI: 10.1088/1742-5468/2015/06/P06025) (abstract)
Kinetic behavior of subsonic solitary wave in graphene nanoribbon, JG Chen and WP Qi and M Zhang and H Zhao, JOURNAL OF STATISTICAL MECHANICS- THEORY AND EXPERIMENT, P06007 (2015). (DOI: 10.1088/1742-5468/2015/06/P06007) (abstract)
Parameterization of an interfacial force field for accurate representation of peptide adsorption free energy on high-density polyethylene, TM Abramyan and JA Snyder and JA Yancey and AA Thyparambil and Y Wei and SJ Stuart and RA Latour, BIOINTERPHASES, 10, 021002 (2015). (DOI: 10.1116/1.4916361) (abstract)
Mechanical Control of Graphene on Engineered Pyramidal Strain Arrays, ST Gill and JH Hinnefeld and SZ Zhu and WJ Swanson and T Li and N Mason, ACS NANO, 9, 5799-5806 (2015). (DOI: 10.1021/acsnano.5b00335) (abstract)
Energetic and thermal properties of tilt grain boundaries in graphene/hexagonal boron nitride heterostructures, MC Wang and GP Zhang and HS Peng and C Yan, FUNCTIONAL MATERIALS LETTERS, 8, 1550038 (2015). (DOI: 10.1142/S1793604715500381) (abstract)
First-Principles Studies of Hydrogen Adsorption at Pd-SiO2 Interfaces, Y Irokawa and M Usami, SENSORS, 15, 14757-14765 (2015). (DOI: 10.3390/s150614757) (abstract)
Interface-induced warping in hybrid two-dimensional materials, JM Alred and ZH Zhang and ZL Hu and BI Yakobson, NANO RESEARCH, 8, 2015-2023 (2015). (DOI: 10.1007/s12274-015-0713-2) (abstract)
Helium impurity transport on grain boundaries: Enhanced or inhibited?, KD Hammond and L Hu and D Maroudas and BD Wirth, EPL, 110, 52002 (2015). (DOI: 10.1209/0295-5075/110/52002) (abstract)
Substellar fragmentation in self-gravitating fluids with a major phase transition, A Fuglistaler and D Pfenniger, ASTRONOMY & ASTROPHYSICS, 578, A18 (2015). (DOI: 10.1051/0004-6361/201424798) (abstract)
Investigation on gallium ions impacting monolayer graphene, X Wu and HY Zhao and D Yan and JY Pei, AIP ADVANCES, 5, 067171 (2015). (DOI: 10.1063/1.4923395) (abstract)
Wettability of water droplet on misoriented graphene bilayer sructure: A molecular dynamics study, QC Liu and BX Xu, AIP ADVANCES, 5, 067150 (2015). (DOI: 10.1063/1.4923193) (abstract)
Inhomogeneity of photoacid generators in methacrylate-type EUV resist film studied by molecular dynamics simulations, M Toriumi and T Itani, JAPANESE JOURNAL OF APPLIED PHYSICS, 54, 06FE02 (2015). (DOI: 10.7567/JJAP.54.06FE02) (abstract)
Necking and notch strengthening in metallic glass with symmetric sharp- and-deep notches, ZD Sha and QX Pei and ZS Liu and YW Zhang and TJ Wang, SCIENTIFIC REPORTS, 5, 10797 (2015). (DOI: 10.1038/srep10797) (abstract)
Notch strengthening or weakening governed by transition of shear failure to normal mode fracture, XQ Lei and CL Li and XH Shi and XH Xu and YJ Wei, SCIENTIFIC REPORTS, 5, 10537 (2015). (DOI: 10.1038/srep10537) (abstract)
Surface Plasmon Resonance-Induced Stiffening of Silver Nanowires, X Ben and HS Park, SCIENTIFIC REPORTS, 5, 10574 (2015). (DOI: 10.1038/srep10574) (abstract)
Synthesis of {111}-Faceted Au Nanocrystals Mediated by Polyvinylpyrrolidone: Insights from Density-Functional Theory and Molecular Dynamics, SH Liu and WA Saidi and Y Zhou and KA Fichthorn, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 11982-11990 (2015). (DOI: 10.1021/acs.jpcc.5b01867) (abstract)
Model of Meniscus Shape and Disjoining Pressure of Thin Liquid Films on Nanostructured Surfaces with Electrostatic Interactions, H Hu and CR Weinberger and Y Sun, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 11777-11785 (2015). (DOI: 10.1021/acs.jpcc.5b03250) (abstract)
Materials discovery via CALYPSO methodology, YC Wang and J Lv and L Zhu and SH Lu and KT Yin and Q Li and H Wang and LJ Zhang and YM Ma, JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 203203 (2015). (DOI: 10.1088/0953-8984/27/20/203203) (abstract)
Conformation of Hydrophobically Modified Thermoresponsive Poly(OEGMA- co-TFEA) across the LCST Revealed by NMR and Molecular Dynamics Studies, C Zhang and H Peng and S Puttick and J Reid and S Bemardi and DJ Searles and AK Whittaker, MACROMOLECULES, 48, 3310-3317 (2015). (DOI: 10.1021/acs.macromol.5b00641) (abstract)
Diffraction and near-zero transmission of flexural phonons at graphene grain boundaries, EE Helgee and A Isacsson, PHYSICAL REVIEW B, 91, 205432 (2015). (DOI: 10.1103/PhysRevB.91.205432) (abstract)
Polar twin boundaries and nonconventional ferroelectric switching, EKH Salje and SZ Li and ZY Zhao and P Gumbsch and XD Ding, APPLIED PHYSICS LETTERS, 106, 212907 (2015). (DOI: 10.1063/1.4922036) (abstract)
Deformation behavior of metallic glass composites reinforced with shape memory nanowires studied via molecular dynamics simulations, D Sopu and M Stoica and J Eckert, APPLIED PHYSICS LETTERS, 106, 211902 (2015). (DOI: 10.1063/1.4921857) (abstract)
Directed self-assembly of end-functionalized nanofibers: from percolated networks to liquid crystal-like phases, B Xie and MJ Buehler and ZP Xu, NANOTECHNOLOGY, 26, 205602 (2015). (DOI: 10.1088/0957-4484/26/20/205602) (abstract)
Effects of Temperature on the Thermodynamic and Dynamical Properties of Glycerol-Water Mixtures: A Computer Simulation Study of Three Different Force Fields, FO Akinkunmi and DA Jahn and N Giovambattista, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 6250-6261 (2015). (DOI: 10.1021/acs.jpcb.5b00439) (abstract)
Lithium Ion-Water Clusters in Strong Electric Fields: A Quantum Chemical Study, CD Daub and PO Aring;strand and F Bresme, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 4983-4992 (2015). (DOI: 10.1021/acs.jpca.5b01822) (abstract)
Anharmonicity and necessity of phonon eigenvectors in the phonon normal mode analysis, TL Feng and B Qiu and XL Ruan, JOURNAL OF APPLIED PHYSICS, 117, 195102 (2015). (DOI: 10.1063/1.4921108) (abstract)
Stability and migration of small copper clusters in amorphous dielectrics, DM Guzman and N Onofrio and A Strachan, JOURNAL OF APPLIED PHYSICS, 117, 195702 (2015). (DOI: 10.1063/1.4921059) (abstract)
Core structures analyses of (a plus c)-edge dislocations in wurtzite GaN through atomistic simulations and Peierls-Nabarro model, C Chen and FC Meng and J Song, JOURNAL OF APPLIED PHYSICS, 117, 194301 (2015). (DOI: 10.1063/1.4921289) (abstract)
A string reaction coordinate for the folding of a polymer chain, C Leitold and W Lechner and C Dellago, JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 194126 (2015). (DOI: 10.1088/0953-8984/27/19/194126) (abstract)
Correlation of structure and mechanical response in solid-like polymers, S Jabbari-Farouji and J Rottler and O Lame and A Makke and M Perez and JL Barrat, JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 194131 (2015). (DOI: 10.1088/0953-8984/27/19/194131) (abstract)
Long-range correlations in glasses and glassy fluids, E Flenner and G Szamel, JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 194125 (2015). (DOI: 10.1088/0953-8984/27/19/194125) (abstract)
Dynamics and instantaneous normal modes in a liquid with density anomalies, MP Ciamarra and P Sollich, JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 194128 (2015). (DOI: 10.1088/0953-8984/27/19/194128) (abstract)
Resolving anomalous strain effects on two-dimensional phonon flows: The cases of graphene, boron nitride, and planar superlattices, TS Zhu and E Ertekin, PHYSICAL REVIEW B, 91, 205429 (2015). (DOI: 10.1103/PhysRevB.91.205429) (abstract)
Construction of Lennard-Jones pair potential and pairwise many-body potential for crystal alpha-boron, ZQ Yu and X Wang and YX Liu and M Wang and H Yang and XX Xue, ACTA PHYSICA SINICA, 64, 103401 (2015). (DOI: 10.7498/aps.64.103401) (abstract)
Mucin aggregation from a rod-like meso-scale model, N Moreno and JE Perilla and CM Colina and M Lisal, MOLECULAR PHYSICS, 113, 898-909 (2015). (DOI: 10.1080/00268976.2015.1023750) (abstract)
Water: one molecule, two surfaces, one mistake, C Vega, MOLECULAR PHYSICS, 113, 1145-1163 (2015). (DOI: 10.1080/00268976.2015.1005191) (abstract)
DNA Motion Capture Reveals the Mechanical Properties of DNA at the Mesoscale, AC Price and KR Pilkiewicz and TGW Graham and D Song and JD Eaves and JJ Loparo, BIOPHYSICAL JOURNAL, 108, 2532-2540 (2015). (DOI: 10.1016/j.bpj.2015.04.022) (abstract)
Non-linear effects of initial melt temperatures on microstructures and mechanical properties during quenching process of liquid Cu46Zr54 alloy, YF Mo and RS Liu and ZA Tian and YC Liang and HT Zhang and ZY Hou and HR Liu and AL Zhang and LL Zhou and P Peng and Z Xie, PHYSICA B-CONDENSED MATTER, 465, 81-88 (2015). (DOI: 10.1016/j.physb.2015.02.020) (abstract)
Capacity of graphite's layered structure to suppress the sputtering yield: A molecular dynamics study, JT Tian and T Zheng and JY Yang and SY Kong and JM Xue and YG Wang and K Nordlund, APPLIED SURFACE SCIENCE, 337, 6-11 (2015). (DOI: 10.1016/j.apsusc.2015.01.241) (abstract)
Molecular dynamics study of an electro-kinetic fluid transport in a charged nanochannel based on the role of the stern layer, M Rezaei and AR Azimian and D Toghraie, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 426, 25-34 (2015). (DOI: 10.1016/j.physa.2015.01.043) (abstract)
Depinning-controlled plastic deformation during nanoindentation of BCC iron thin films and nanoparticles, R Kositski and D Mordehai, ACTA MATERIALIA, 90, 370-379 (2015). (DOI: 10.1016/j.actamat.2015.03.010) (abstract)
The fracture behavior of twinned Cu nanowires: A molecular dynamics simulation, JP Sun and L Fang and AB Ma and JH Jiang and Y Han and HW Chen and J Han, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 634, 86-90 (2015). (DOI: 10.1016/j.msea.2015.03.034) (abstract)
Linear Carbon Chains under High-Pressure Conditions, NF Andrade and AL Aguiar and YA Kim and M Endo and PTC Freire and G Brunetto and DS Galvao and MS Dresselhaus and AG Souza, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 10669-10676 (2015). (DOI: 10.1021/acs.jpcc.5b00902) (abstract)
New strategy to create ultra-thin surface layer of grafted amphiphilic macromolecules, AA Lazutin and EN Govorun and VV Vasilevskaya and AR Khokhlov, JOURNAL OF CHEMICAL PHYSICS, 142, 184904 (2015). (DOI: 10.1063/1.4920973) (abstract)
Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity, SJ Cox and SM Kathmann and B Slater and A Michaelides, JOURNAL OF CHEMICAL PHYSICS, 142, 184704 (2015). (DOI: 10.1063/1.4919714) (abstract)
Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers, SJ Cox and SM Kathmann and B Slater and A Michaelides, JOURNAL OF CHEMICAL PHYSICS, 142, 184705 (2015). (DOI: 10.1063/1.4919715) (abstract)
Thermal boundary resistance at Si/Ge interfaces determined by approach- to-equilibrium molecular dynamics simulations, KR Hahn and M Puligheddu and L Colombo, PHYSICAL REVIEW B, 91, 195313 (2015). (DOI: 10.1103/PhysRevB.91.195313) (abstract)
Grain boundary dynamics of SiC bicrystals under shear deformation, S Bringuier and VR Manga and K Runge and P Deymier and K Muralidharan, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 634, 161-166 (2015). (DOI: 10.1016/j.msea.2015.03.022) (abstract)
Large scale atomistic simulation of size effects during nanoindentation: Dislocation length and hardness, GZ Voyiadjis and M Yaghoobi, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 634, 20-31 (2015). (DOI: 10.1016/j.msea.2015.03.024) (abstract)
Ion mixing, hydration, and transport in aqueous ionic systems, YLS Tse and GA Voth and TA Witten, JOURNAL OF CHEMICAL PHYSICS, 142, 184905 (2015). (DOI: 10.1063/1.4921044) (abstract)
Examination of the impact of electron-phonon coupling on fission enhanced diffusion in uranium dioxide using classical molecular dynamics, JL Wormald and AI Hawari, JOURNAL OF MATERIALS RESEARCH, 30, 1485-1494 (2015). (DOI: 10.1557/jmr.2014.405) (abstract)
Comparison of two tungsten-helium interatomic potentials, LF Wang and XL Shu and GH Lu, JOURNAL OF MATERIALS RESEARCH, 30, 1464-1472 (2015). (DOI: 10.1557/jmr.2014.407) (abstract)
Atomistic modeling of radiation-induced disordering and dissolution at a Ni/Ni3Al interface, T Lee and A Caro and MJ Demkowicz, JOURNAL OF MATERIALS RESEARCH, 30, 1456-1463 (2015). (DOI: 10.1557/jmr.2014.377) (abstract)
Fluorinated Carbide-Derived Carbon: More Hydrophilic, Yet Apparently More Hydrophobic, AH Farmahini and DS Sholl and SK Bhatia, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137, 5969-5979 (2015). (DOI: 10.1021/jacs.5b01105) (abstract)
Molecular-Scale Understanding of Cohesion and Fracture in P3HT:Fullerene Blends, NR Tummala and C Bruner and C Risko and JL Bredas and RH Dauskardt, ACS APPLIED MATERIALS & INTERFACES, 7, 9957-9964 (2015). (DOI: 10.1021/acsami.5b02202) (abstract)
Effect of long- and short-range order on SiGe alloy thermal conductivity: Molecular dynamics simulation, CH Baker and PM Norris, PHYSICAL REVIEW B, 91, 180302 (2015). (DOI: 10.1103/PhysRevB.91.180302) (abstract)
Pressure and Phase Equilibria in Interacting Active Brownian Spheres, AP Solon and J Stenhammar and R Wittkowski and M Kardar and Y Kafri and ME Cates and J Tailleur, PHYSICAL REVIEW LETTERS, 114, 198301 (2015). (DOI: 10.1103/PhysRevLett.114.198301) (abstract)
On the importance of collective excitations for thermal transport in graphene, M Gill-Comeau and LJ Lewis, APPLIED PHYSICS LETTERS, 106, 193104 (2015). (DOI: 10.1063/1.4921127) (abstract)
Molecular dynamics simulations of mechanical properties of monolayer MoS2, S Xiong and GX Cao, NANOTECHNOLOGY, 26, 185705 (2015). (DOI: 10.1088/0957-4484/26/18/185705) (abstract)
Molecular Growth Inside of Polycyclic Aromatic Hydrocarbon Clusters Induced by Ion Collisions, R Delaunay and M Gatchell and P Rousseau and A Domaracka and S Maclot and Y Wang and MH Stockett and T Chen and L Adoui and M Alcami and F Martin and H Zettergren and H Cederquist and BA Huber, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6, 1536-1542 (2015). (DOI: 10.1021/acs.jpclett.5b00405) (abstract)
Communication: Intraparticle segregation of structurally homogeneous polyelectrolyte microgels caused by long-range Coulomb repulsion, AM Rumyantsev and AA Rudov and II Potemkin, JOURNAL OF CHEMICAL PHYSICS, 142, 171105 (2015). (DOI: 10.1063/1.4919951) (abstract)
Morphology and Crystallinity of Coalescing Nanosilver by Molecular Dynamics, B Buesser and SE Pratsinis, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 10116-10122 (2015). (DOI: 10.1021/acs.jpcc.5b01491) (abstract)
Systematic Study of the Reaction Kinetics for HMX, Y Long and J Chen, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 4073-4082 (2015). (DOI: 10.1021/jp509144v) (abstract)
Fast evaluation of local elastic constants and its application to nanosized structures, ZW Cui and SR Yang and LC Brinson, PHYSICAL REVIEW B, 91, 184104 (2015). (DOI: 10.1103/PhysRevB.91.184104) (abstract)
Solid-state amorphization of Cu nanolayers embedded in a Cu64Zr36 glass, T Brink and D Sopu and K Albe, PHYSICAL REVIEW B, 91, 184103 (2015). (DOI: 10.1103/PhysRevB.91.184103) (abstract)
Selective Gas Diffusion in Graphene Oxides Membranes: A Molecular Dynamics Simulations Study, SP Jiao and ZP Xu, ACS APPLIED MATERIALS & INTERFACES, 7, 9052-9059 (2015). (DOI: 10.1021/am509048k) (abstract)
The Behavior of Benzene Confined in a Single Wall Carbon Nanotube, YD Fomin and EN Tsiok and VN Ryzhov, JOURNAL OF COMPUTATIONAL CHEMISTRY, 36, 901-906 (2015). (DOI: 10.1002/jcc.23872) (abstract)
Site preference and alloying effect of Re atoms in the edge dislocation cores in Ni3Al, SY Ma and JX Zhang, PHILOSOPHICAL MAGAZINE LETTERS, 95, 253-259 (2015). (DOI: 10.1080/09500839.2015.1039622) (abstract)
An atomistic modeling survey of the shear strength of twist grain boundaries in aluminum, GF Bomarito and Y Lin and DH Warner, SCRIPTA MATERIALIA, 101, 72-75 (2015). (DOI: 10.1016/j.scriptamat.2015.01.022) (abstract)
Precise calculation of the local pressure tensor in Cartesian and spherical coordinates in LAMMPS, T Nakamura and S Kawamoto and W Shinoda, COMPUTER PHYSICS COMMUNICATIONS, 190, 120-128 (2015). (DOI: 10.1016/j.cpc.2014.11.017) (abstract)
An atomistically informed kinetic Monte Carlo model of grain boundary motion coupled to shear deformation, M Prieto-Depedro and I Martin- Bragado and J Segurado, INTERNATIONAL JOURNAL OF PLASTICITY, 68, 98-110 (2015). (DOI: 10.1016/j.ijplas.2014.11.005) (abstract)
Diffusion of point defects, nucleation of dislocation loops, and effect of hydrogen in hcp-Zr: Ab initio and classical simulations, M Christensen and W Wolf and C Freeman and E Wimmer and RB Adamson and L Hallstadius and PE Cantonwine and EV Mader, JOURNAL OF NUCLEAR MATERIALS, 460, 82-96 (2015). (DOI: 10.1016/j.jnucmat.2015.02.013) (abstract)
Radiation damage resistance and interface stability of copper-graphene nanolayered composite, H Huang and XB Tang and FD Chen and YH Yang and J Liu and H Li and D Chen, JOURNAL OF NUCLEAR MATERIALS, 460, 16-22 (2015). (DOI: 10.1016/j.jnucmat.2015.02.003) (abstract)
Atomistic simulation of the effect of roughness on nanoscale wear, XL Hu and A Martini, COMPUTATIONAL MATERIALS SCIENCE, 102, 208-212 (2015). (DOI: 10.1016/j.commatsci.2015.02.036) (abstract)
Multiscale modeling of nanoindentation-induced instability in FeNi3 crystal, K Xiong and XH Liu and JF Gu, COMPUTATIONAL MATERIALS SCIENCE, 102, 140-150 (2015). (DOI: 10.1016/j.commatsci.2015.02.027) (abstract)
Multi-scale simulations for predicting material properties of a cross- linked polymer, G Kacar and EAJF Peters and G de With, COMPUTATIONAL MATERIALS SCIENCE, 102, 68-77 (2015). (DOI: 10.1016/j.commatsci.2015.02.021) (abstract)
Hydrogen transportation properties in carbon nano-scroll investigated by using molecular dynamics simulations, J Huang and CH Wong, COMPUTATIONAL MATERIALS SCIENCE, 102, 7-13 (2015). (DOI: 10.1016/j.commatsci.2015.02.004) (abstract)
The size-dependent non-localized deformation in a metallic alloy, C Zhong and H Zhang and QP Cao and XD Wang and DX Zhang and JZ Jiang, SCRIPTA MATERIALIA, 101, 48-51 (2015). (DOI: 10.1016/j.scriptamat.2015.01.015) (abstract)
Why are fluid densities so low in carbon nanotubes?, GJ Wang and NG Hadjiconstantinou, PHYSICS OF FLUIDS, 27, 052006 (2015). (DOI: 10.1063/1.4921140) (abstract)
Strain induced fragility transition in metallic glass, HB Yu and R Richert and R Maass and K Samwer, NATURE COMMUNICATIONS, 6, 7179 (2015). (DOI: 10.1038/ncomms8179) (abstract)
Membrane tension controls the assembly of curvature-generating proteins, M Simunovic and GA Voth, NATURE COMMUNICATIONS, 6, 7219 (2015). (DOI: 10.1038/ncomms8219) (abstract)
Predictive modelling-based design and experiments for synthesis and spinning of bioinspired silk fibres, SC Lin and S Ryu and O Tokareva and G Gronau and MM Jacobsen and WW Huang and DJ Rizzo and D Li and C Staii and NM Pugno and JY Wong and DL Kaplan and MJ Buehler, NATURE COMMUNICATIONS, 6, 6892 (2015). (DOI: 10.1038/ncomms7892) (abstract)
Vibrational Mismatch of Metal Leads Controls Thermal Conductance of Self-Assembled Monolayer Junctions, S Majumdar and JA Sierra-Suarez and SN Schiffres and WL Ong and CF Higgs and AJH McGaughey and JA Malen, NANO LETTERS, 15, 2985-2991 (2015). (DOI: 10.1021/nl504844d) (abstract)
Reversible stretching of pre-strained water-filled carbon nanotubes under electric fields, HF Ye and HW Zhang and Z Chen and YG Zheng and Z Zong and ZQ Zhang, MICROFLUIDICS AND NANOFLUIDICS, 18, 1201-1207 (2015). (DOI: 10.1007/s10404-014-1515-7) (abstract)
Reactive Force Field Study of Li/C Systems for Electrical Energy Storage, M Raju and P Ganesh and PRC Kent and ACT van Duin, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 2156-2166 (2015). (DOI: 10.1021/ct501027v) (abstract)
The surface charge density effect on the electro-osmotic flow in a nanochannel: a molecular dynamics study, M Rezaei and AR Azimian and DT Semiromi, HEAT AND MASS TRANSFER, 51, 661-670 (2015). (DOI: 10.1007/s00231-014-1441-y) (abstract)
Molecular Dynamics Simulations of Warm Dense Carbon, HD Whitley and DM Sanchez and S Hamel and AA Correa and LX Benedict, CONTRIBUTIONS TO PLASMA PHYSICS, 55, 390-398 (2015). (DOI: 10.1002/ctpp.201400101) (abstract)
Adaptive dynamic load-balancing with irregular domain decomposition for particle simulations, C Begau and G Sutmann, COMPUTER PHYSICS COMMUNICATIONS, 190, 51-61 (2015). (DOI: 10.1016/j.cpc.2015.01.009) (abstract)
Fabrication of nanopore in graphene by electron and ion beam irradiation: Influence of graphene thickness and substrate, X Wu and HY Zhao and J Pei, COMPUTATIONAL MATERIALS SCIENCE, 102, 258-266 (2015). (DOI: 10.1016/j.commatsci.2015.02.042) (abstract)
Indentation properties of Cu-Zr-Al metallic-glass thin films at elevated temperatures via molecular dynamics simulation, CY Wu and YC Wang and C Chen, COMPUTATIONAL MATERIALS SCIENCE, 102, 234-242 (2015). (DOI: 10.1016/j.commatsci.2015.01.045) (abstract)
Amorphous intergranular films as toughening structural features, ZL Pan and TJ Rupert, ACTA MATERIALIA, 89, 205-214 (2015). (DOI: 10.1016/j.actamat.2015.02.012) (abstract)
Hardening in thermally-aged Fe-Cr binary alloys: Statistical parameters of atomistic configuration, T Suzudo and Y Nagai and D Schwen and A Caro, ACTA MATERIALIA, 89, 116-122 (2015). (DOI: 10.1016/j.actamat.2015.02.013) (abstract)
The capillarity equation at the nanoscale: Gas bubbles in metals, A Caro and D Schwen and J Hetherly and E Martinez, ACTA MATERIALIA, 89, 14-21 (2015). (DOI: 10.1016/j.actamat.2015.01.048) (abstract)
Brittle versus ductile behaviour of nanotwinned copper: A molecular dynamics study, LQ Pei and C Lu and X Zhao and L Zhang and KY Cheng and G Michal and K Tieu, ACTA MATERIALIA, 89, 1-13 (2015). (DOI: 10.1016/j.actamat.2015.01.054) (abstract)
Effect of some geometrical characteristics of asymmetric nanochannels on acceleration-driven flow, M Sahebi and AR Azimian, MICROFLUIDICS AND NANOFLUIDICS, 18, 1155-1163 (2015). (DOI: 10.1007/s10404-014-1508-6) (abstract)
Crystal-oriented wrinkles with origami-type junctions in few-layer hexagonal boron nitride, CK Oliveira and EFA Gomes and MC Prado and TV Alencar and R Nascimento and LM Malard and RJC Batista and AB de Oliveira and H Chacham and AM de Paula and BRA Neves, NANO RESEARCH, 8, 1680-1688 (2015). (DOI: 10.1007/s12274-014-0665-y) (abstract)
Comparison of Crosslinking Algorithms in Molecular Dynamics Simulation of Thermosetting Polymers, C Jang and TW Sirk and JW Andzelm and CF Abrams, MACROMOLECULAR THEORY AND SIMULATIONS, 24, 260-270 (2015). (DOI: 10.1002/mats.201400094) (abstract)
Exact site-site bridge functions for dielectric consistent reference interaction site model: A test for ambient water, GN Chuev and I Vyalov and N Georgi, JOURNAL OF MOLECULAR LIQUIDS, 205, 67-73 (2015). (DOI: 10.1016/j.molliq.2014.09.001) (abstract)
Thermal transport across graphene/SiC interface: effects of atomic bond and crystallinity of substrate, M Li and JC Zhang and XJ Hu and Y Yue, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 119, 415-424 (2015). (DOI: 10.1007/s00339-015-9066-7) (abstract)
Structural optimization of 3D-printed synthetic spider webs for high strength, Z Qin and BG Compton and JA Lewis and MJ Buehler, NATURE COMMUNICATIONS, 6, 7038 (2015). (DOI: 10.1038/ncomms8038) (abstract)
Radial stability and configuration transition of carbon nanotubes regulated by enclosed cores, YG Zheng and HT He and HF Ye, AIP ADVANCES, 5, 057155 (2015). (DOI: 10.1063/1.4921889) (abstract)
Thermal conductance of superlattice junctions, S Lu and AJH McGaughey, AIP ADVANCES, 5, 053205 (2015). (DOI: 10.1063/1.4918591) (abstract)
Molecular dynamics simulation of joining process of Ag-Au nanowires and mechanical properties of the hybrid nanojoint, S Ding and YH Tian and Z Jiang and XB He, AIP ADVANCES, 5, 057120 (2015). (DOI: 10.1063/1.4921075) (abstract)
Split interstitials in computer models of single-crystal and amorphous copper, RA Konchakov and VA Khonik and NP Kobelev, PHYSICS OF THE SOLID STATE, 57, 856-865 (2015). (DOI: 10.1134/S1063783415050169) (abstract)
Visualization of topological landscape in shear-flow dynamics of amorphous solids, T Fujita and K Ohara and K Miura and A Hirata and M Kotani and Y Nishiura and MW Chen, EPL, 110, 38002 (2015). (DOI: 10.1209/0295-5075/110/38002) (abstract)
Elastic consequences of a single plastic event: Towards a realistic account of structural disorder and shear wave propagation in models of flowing amorphous solids, A Nicolas and F Puosi and H Mizuno and JL Barrat, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 78, 333-351 (2015). (DOI: 10.1016/j.jmps.2015.02.017) (abstract)
Tribo-surface charge and polar lubricant molecules on friction and lubrication under multiple 3D asperity contacts, HT Zhu and X Zheng and PB Kosasih and AK Tieu, WEAR, 332, 1248-1255 (2015). (DOI: 10.1016/j.wear.2015.02.045) (abstract)
Automatic and Systematic Atomistic Simulations in the MedeA (R) Software Environment: Application to EU-REACH, X Rozanska and P Ungerer and B Leblanc and P Saxe and E Wimmer, OIL & GAS SCIENCE AND TECHNOLOGY- REVUE D IFP ENERGIES NOUVELLES, 70, 405-417 (2015). (DOI: 10.2516/ogst/2014041) (abstract)
Development of a coarse-grained alpha-chitin model on the basis of MARTINI forcefield, ZC Yu and D Lau, JOURNAL OF MOLECULAR MODELING, 21, 128 (2015). (DOI: 10.1007/s00894-015-2670-9) (abstract)
Interfacial adhesion between functionalized polyethylene surface and graphene via molecular dynamic simulation, SJ Nikkhah and MR Moghbeli and SM Hashemianzadeh, JOURNAL OF MOLECULAR MODELING, 21, 121 (2015). (DOI: 10.1007/s00894-015-2665-6) (abstract)
Distribution of DNA-condensing protein complexes in the adenovirus core, AJ Perez-Berna and S Marion and FJ Chichon and JJ Fernandez and DC Winkler and JL Carrascosa and AC Steven and A Siber and C San Martin, NUCLEIC ACIDS RESEARCH, 43, 4274-4283 (2015). (DOI: 10.1093/nar/gkv187) (abstract)
Compaction of highly porous granular matter by impacts on a hard wall, C Ringl and N Gunkelmann and EM Bringa and HM Urbassek, PHYSICAL REVIEW E, 91, 042205 (2015). (DOI: 10.1103/PhysRevE.91.042205) (abstract)
Supramolecular Polymerization: A Coarse Grained Molecular Dynamics Study, KK Bejagam and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 5738-5746 (2015). (DOI: 10.1021/acs.jpcb.5b01655) (abstract)
Surfactant Aggregates Templated by Lateral Confinement, M Suttipong and BP Grady and A Striolo, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 5467-5474 (2015). (DOI: 10.1021/jp511427m) (abstract)
Polymer Brushes under Shear: Molecular Dynamics Simulations Compared to Experiments, MK Singh and P Ilg and RM Espinosa-Marzal and M Kroger and ND Spencer, LANGMUIR, 31, 4798-4805 (2015). (DOI: 10.1021/acs.langmuir.5b00641) (abstract)
Role of string-like collective atomic motion on diffusion and structural relaxation in glass forming Cu-Zr alloys, H Zhang and C Zhong and JF Douglas and XD Wang and QP Cao and DX Zhang and JZ Jiang, JOURNAL OF CHEMICAL PHYSICS, 142, 164506 (2015). (DOI: 10.1063/1.4918807) (abstract)
Eshelby twist and correlation effects in diffraction from nanocrystals, A Leonardi and S Ryu and NM Pugno and P Scardi, JOURNAL OF APPLIED PHYSICS, 117, 164304 (2015). (DOI: 10.1063/1.4918918) (abstract)
Entropic Description of Gas Hydrate Ice-Liquid Equilibrium via Enhanced Sampling of Coexisting Phases, E Malolepsza and J Kim and T Keyes, PHYSICAL REVIEW LETTERS, 114, 170601 (2015). (DOI: 10.1103/PhysRevLett.114.170601) (abstract)
Structural Changes in Li2CoPO4F during Lithium-Ion Battery Reactions, T Okumura and M Shikano and Y Yamaguchi and H Kobayashi, CHEMISTRY OF MATERIALS, 27, 2839-2847 (2015). (DOI: 10.1021/cm504633p) (abstract)
Effect of Nanoparticles on Ion Transport in Polymer Electrolytes, S Mogurampelly and V Ganesan, MACROMOLECULES, 48, 2773-2786 (2015). (DOI: 10.1021/ma502578s) (abstract)
Band alignment switching and the interaction between neighboring silicon nanocrystals embedded in a SiC matrix, V Kocevski and O Eriksson and J Rusz, PHYSICAL REVIEW B, 91, 165429 (2015). (DOI: 10.1103/PhysRevB.91.165429) (abstract)
Effects of lithium insertion on thermal conductivity of silicon nanowires, W Xu and G Zhang and BW Li, APPLIED PHYSICS LETTERS, 106, 173901 (2015). (DOI: 10.1063/1.4919587) (abstract)
Oscillatory motion in layered materials: graphene, boron nitride, and molybdenum disulfide, ZJ Ye and A Otero-De-La-Roza and ER Johnson and A Martini, NANOTECHNOLOGY, 26, 165701 (2015). (DOI: 10.1088/0957-4484/26/16/165701) (abstract)
Origin and detection of microstructural clustering in fluids with spatial-range competitive interactions, RB Jadrich and JA Bollinger and KP Johnston and TM Truskett, PHYSICAL REVIEW E, 91, 042312 (2015). (DOI: 10.1103/PhysRevE.91.042312) (abstract)
Theoretical Study on the Rational Design of Cyano-Substituted P3HT Materials for OSCs: Substitution Effect on the Improvement of Photovoltaic Performance, M Qiu and RG Brandt and YL Niu and XC Bao and DH Yu and N Wang and LL Han and LM Yu and SW Xia and RQ Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 8501-8511 (2015). (DOI: 10.1021/acs.jpcc.5b01071) (abstract)
Dynamic force matching: A method for constructing dynamical coarse- grained models with realistic time dependence, A Davtyan and JF Dama and GA Voth and HC Andersen, JOURNAL OF CHEMICAL PHYSICS, 142, 154104 (2015). (DOI: 10.1063/1.4917454) (abstract)
RedMDStream: Parameterization and Simulation Toolbox for Coarse-Grained Molecular Dynamics Models, F Leonarski and J Trylska, BIOPHYSICAL JOURNAL, 108, 1843-1847 (2015). (DOI: 10.1016/j.bpj.2015.03.023) (abstract)
Atomic-scale dynamics of a model glass-forming metallic liquid: Dynamical crossover, dynamical decoupling, and dynamical clustering, A Jaiswal and T Egami and Y Zhang, PHYSICAL REVIEW B, 91, 134204 (2015). (DOI: 10.1103/PhysRevB.91.134204) (abstract)
PREBIOTIC HYDROCARBON SYNTHESIS IN IMPACTING REDUCED ASTROPHYSICAL ICY MIXTURES, L Koziol and N Goldman, ASTROPHYSICAL JOURNAL, 803, 91 (2015). (DOI: 10.1088/0004-637X/803/2/91) (abstract)
Ordered structures of nanorods induced by the helixes of semiflexible polymer chains, YF Hua and D Zhang and LX Zhang, ACTA PHYSICA SINICA, 64, 088201 (2015). (DOI: 10.7498/aps.64.088201) (abstract)
Understanding unusual thermal transport behavior in soft materials under mechanical strain - A molecular dynamics study, S Murad and IK Puri, CHEMICAL PHYSICS LETTERS, 626, 102-105 (2015). (DOI: 10.1016/j.cplett.2015.03.019) (abstract)
Vapor-Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization, AA Chialvo and F Moucka and L Vlcek and I Nezbeda, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 5010-5019 (2015). (DOI: 10.1021/acs.jpcb.5b00595) (abstract)
Sidewall Functionalization of Carbon Nanotubes as a Method of Controlling Structural Transformations of the Magnetically Triggered Nanocontainer: A Molecular Dynamics Study, T Panczyk and P Wolski and L Konczak and J Narkiewicz-Michalek, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 8373-8381 (2015). (DOI: 10.1021/acs.jpcc.5b01155) (abstract)
Influence of Curvature on the Transfer Coefficients for Evaporation and Condensation of Lennard-Jones Fluid from Square-Gradient Theory and Nonequilibrium Molecular Dynamics, O Wilhelmsen and TT Trinh and S Kjelstrup and D Bedeaux, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 8160-8173 (2015). (DOI: 10.1021/acs.jpcc.5b00615) (abstract)
Growth of alpha-axis ZnO films on the defective substrate with different O/Zn ratios: A reactive force field based molecular dynamics study, L Liu and MB Shahzad and Y Qi, JOURNAL OF ALLOYS AND COMPOUNDS, 628, 317-324 (2015). (DOI: 10.1016/j.jallcom.2014.12.018) (abstract)
Estimation of Relaxation Modulus of Polymer Melts by Molecular Dynamics Simulations: Application of Relaxation Mode Analysis, N Iwaoka and K Hagita and H Takano, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 84, 044801 (2015). (DOI: 10.7566/JPSJ.84.044801) (abstract)
Molecular dynamic simulations of the mechanical properties of crystalline/crystalline and crystalline/amorphous nanolayered pillars, XL Zhou and CQ Chen, COMPUTATIONAL MATERIALS SCIENCE, 101, 194-200 (2015). (DOI: 10.1016/j.commatsci.2015.01.033) (abstract)
Preferential Cu precipitation at extended defects in bcc Fe: An atomistic study, YF Zhang and PC Millett and MR Tonks and XM Bai and SB Biner, COMPUTATIONAL MATERIALS SCIENCE, 101, 181-188 (2015). (DOI: 10.1016/j.commatsci.2015.01.041) (abstract)
Modelling with variable atomic structure: Dislocation nucleation from symmetric tilt grain boundaries in aluminium, NJ Burbery and R Das and WG Ferguson, COMPUTATIONAL MATERIALS SCIENCE, 101, 16-28 (2015). (DOI: 10.1016/j.commatsci.2015.01.010) (abstract)
Dislocations in SrTiO3: Easy To Reduce but Not so Fast for Oxygen Transport, D Marrocchelli and LX Sun and B Yildiz, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137, 4735-4748 (2015). (DOI: 10.1021/ja513176u) (abstract)
Incorporating non-adiabatic effects in embedded atom potentials for radiation damage cascade simulations, D Mason, JOURNAL OF PHYSICS- CONDENSED MATTER, 27, 145401 (2015). (DOI: 10.1088/0953-8984/27/14/145401) (abstract)
Effect of surface roughness on elastic limit of silicon nanowires, QF Liu and L Wang and SP Shen, COMPUTATIONAL MATERIALS SCIENCE, 101, 267-274 (2015). (DOI: 10.1016/j.commatsci.2015.02.009) (abstract)
Study of structural and electronic properties of the silanone group as bulk defect in amorphous SiO2, X Chen and YW Wang and X Liu and XB Wang and YQ Zhao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 414, 1-6 (2015). (DOI: 10.1016/j.jnoncrysol.2015.02.002) (abstract)
Brittle and ductile crack-tip behavior in magnesium, Z Wu and WA Curtin, ACTA MATERIALIA, 88, 1-12 (2015). (DOI: 10.1016/j.actamat.2015.01.023) (abstract)
Crystallization of acetaminophen on chitosan films blended with different acids, HY Hsu and OO Adigun and LS Taylor and S Murad and MT Harris, CHEMICAL ENGINEERING SCIENCE, 126, 1-9 (2015). (DOI: 10.1016/j.ces.2014.10.046) (abstract)
Influence of inherent structure shear stress of supercooled liquids on their shear moduli, I Fuereder and P Ilg, JOURNAL OF CHEMICAL PHYSICS, 142, 144505 (2015). (DOI: 10.1063/1.4917042) (abstract)
Anisotropic atom displacement in Pd nanocubes resolved by molecular dynamics simulations supported by x-ray diffraction imaging, P Scardi and A Leonardi and L Gelisio and MR Suchomel and BT Sneed and MK Sheehan and CK Tsung, PHYSICAL REVIEW B, 91, 155414 (2015). (DOI: 10.1103/PhysRevB.91.155414) (abstract)
Effects of partitioned enthalpy of mixing on glass-forming ability, WX Song and SJ Zhao, JOURNAL OF CHEMICAL PHYSICS, 142, 144504 (2015). (DOI: 10.1063/1.4914848) (abstract)
Local Polymer Dynamics and Diffusion in Cylindrical Nanoconfinement, WS Tung and RJ Composto and RA Riggleman and KI Winey, MACROMOLECULES, 48, 2324-2332 (2015). (DOI: 10.1021/acs.macromol.5b00085) (abstract)
Vitrification of Thin Polymer Films: From Linear Chain to Soft Colloid- like Behavior, E Glynos and B Frieberg and A Chremos and G Sakellariou and DW Gidley and PF Green, MACROMOLECULES, 48, 2305-2312 (2015). (DOI: 10.1021/ma502556n) (abstract)
Giant and flux controllable pumping of water molecules in a double- walled carbon nanotube, CP Cheng and CL Luo and L Zhu and XF Zhu, MOLECULAR SIMULATION, 41, 512-520 (2015). (DOI: 10.1080/08927022.2014.976639) (abstract)
Differences in the adsorption and diffusion behaviour of water and non- polar gases in nanoporous carbon: role of cooperative effects of pore confinement and hydrogen bonding, AH Farmahini and SK Bhatia, MOLECULAR SIMULATION, 41, 432-445 (2015). (DOI: 10.1080/08927022.2014.976640) (abstract)
Molecular simulation of shale gas adsorption and diffusion in inorganic nanopores, A Sharma and S Namsani and JK Singh, MOLECULAR SIMULATION, 41, 414-422 (2015). (DOI: 10.1080/08927022.2014.968850) (abstract)
Nonuniversality due to inhomogeneous stress in semiconductor surface nanopatterning by low-energy ion-beam irradiation, A Moreno-Barrado and M Castro and R Gago and L Vazquez and J Munoz-Garcia and A Redondo- Cubero and B Galiana and C Ballesteros and R Cuerno, PHYSICAL REVIEW B, 91, 155303 (2015). (DOI: 10.1103/PhysRevB.91.155303) (abstract)
Nano- and mesoscale modeling of cement matrix, ZC Yu and D Lau, NANOSCALE RESEARCH LETTERS, 10, 173 (2015). (DOI: 10.1186/s11671-015-0862-y) (abstract)
Molecular Design of Amorphous Porous Organic Cages for Enhanced Gas Storage, JD Evans and DM Huang and MR Hill and CJ Sumby and DS Sholl and AW Thornton and CJ Doonan, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 7746-7754 (2015). (DOI: 10.1021/jp512944r) (abstract)
Low thermal conductivity of graphyne nanotubes from molecular dynamics study, M Hu and YH Jing and XL Zhang, PHYSICAL REVIEW B, 91, 155408 (2015). (DOI: 10.1103/PhysRevB.91.155408) (abstract)
Molecular Dynamics Simulations of Adsorption of Catechol and Related Phenolic Compounds to Alumina Surfaces, IC Yeh and JL Lenhart and BC Rinderspacher, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 7721-7731 (2015). (DOI: 10.1021/jp512780s) (abstract)
Approaching the alloy limit of thermal conductivity in single- crystalline Si-based thermoelectric nanocomposites: A molecular dynamics investigation, RQ Guo and BL Huang, SCIENTIFIC REPORTS, 5, 9579 (2015). (DOI: 10.1038/srep09579) (abstract)
Tunable molecular orientation and elevated thermal stability of vapor- deposited organic semiconductors, SS Dalal and DM Walters and I Lyubimov and JJ de Pablo and MD Ediger, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 112, 4227-4232 (2015). (DOI: 10.1073/pnas.1421042112) (abstract)
Solid-liquid interface free energies of pure bcc metals and B2 phases, SR Wilson and KGSH Gunawardana and MI Mendelev, JOURNAL OF CHEMICAL PHYSICS, 142, 134705 (2015). (DOI: 10.1063/1.4916741) (abstract)
Thermal transport across graphene and single layer hexagonal boron nitride, JC Zhang and Y Hong and YA Yue, JOURNAL OF APPLIED PHYSICS, 117, 134307 (2015). (DOI: 10.1063/1.4916985) (abstract)
Atomistic simulation of laser-pulse surface modification: Predictions of models with various length and time scales, SV Starikov and VV Pisarev, JOURNAL OF APPLIED PHYSICS, 117, 135901 (2015). (DOI: 10.1063/1.4916600) (abstract)
Molecular dynamics simulations of phenolic resin: Construction of atomistic models, JD Monk and JB Haskins and CW Bauschlicher and JW Lawson, POLYMER, 62, 39-49 (2015). (DOI: 10.1016/j.polymer.2015.02.003) (abstract)
Obtaining the Hessian from the force covariance matrix: Application to crystalline explosives PETN and RDX, A Pereverzev and TD Sewell, JOURNAL OF CHEMICAL PHYSICS, 142, 134110 (2015). (DOI: 10.1063/1.4916614) (abstract)
A parallel algorithm for step- and chain-growth polymerization in molecular dynamics, P de Buyl and E Nies, JOURNAL OF CHEMICAL PHYSICS, 142, 134102 (2015). (DOI: 10.1063/1.4916313) (abstract)
Entropy-scaling laws for diffusion coefficients in liquid metals under high pressures, QL Cao and JX Shao and PP Wang and FH Wang, JOURNAL OF APPLIED PHYSICS, 117, 135903 (2015). (DOI: 10.1063/1.4916986) (abstract)
Molecular dynamics study on thermal properties of ThO2 doped with U and Pu in high temperature range, JJ Ma and JG Du and MJ Wan and G Jiang, JOURNAL OF ALLOYS AND COMPOUNDS, 627, 476-482 (2015). (DOI: 10.1016/j.jallcom.2014.11.223) (abstract)
Atomistic approach to predict the glass-forming ability in Zr-Cu-Al ternary metallic glasses, CY Yu and XJ Liu and GP Zheng and XR Niu and CT Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 627, 48-53 (2015). (DOI: 10.1016/j.jallcom.2014.12.023) (abstract)
A molecular dynamics simulation on the convective heat transfer in nanochannels, S Ge and YW Gu and M Chen, MOLECULAR PHYSICS, 113, 703-710 (2015). (DOI: 10.1080/00268976.2014.970593) (abstract)
Planar-to-wavy transition of Cu-Ag nanolayered metals: a precursor mechanism to twinning, RZ Li and HB Chew, PHILOSOPHICAL MAGAZINE, 95, 1029-1048 (2015). (DOI: 10.1080/14786435.2015.1006290) (abstract)
Tetracene Aggregation on Polar and Nonpolar Surfaces: Implications for Singlet Fission, SE Strong and JD Eaves, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6, 1209-1215 (2015). (DOI: 10.1021/acs.jpclett.5b00141) (abstract)
Simulation of Graphene Nanoribbon Aggregation and Its Mediation by Edge Decoration, JD Saathoff and P Clancy, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 4766-4776 (2015). (DOI: 10.1021/jp510203j) (abstract)
Anisotropic Shock Response of Stone-Wales Defects in Graphene, XJ Long and FP Zhao and HK Liu and JY Huang and Y Lin and J Zhu and SN Luo, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 7453-7460 (2015). (DOI: 10.1021/acs.jpcc.5b00081) (abstract)
Shear-Induced Mechanochemistry: Pushing Molecules Around, HL Adams and MT Garvey and US Ramasamy and ZJ Ye and A Martini and WT Tysoe, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 7115-7123 (2015). (DOI: 10.1021/jp5121146) (abstract)
Lattice strain at c-Si surfaces: a density functional theory calculation, C Melis and L Colombo and G Mana, METROLOGIA, 52, 214-221 (2015). (DOI: 10.1088/0026-1394/52/2/214) (abstract)
Chirality and Diameter Influence on Thermal Conductivity of Single- Walled Carbon Nanotubes, Y Feng and J Zhu and DW Tang, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 15, 3092-3097 (2015). (DOI: 10.1166/jnn.2015.9637) (abstract)
Investigation of Rotational Diffusion of a Carbon Nanotube by Molecular Dynamics, RY Dong and BY Cao, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 15, 2984-2988 (2015). (DOI: 10.1166/jnn.2015.9678) (abstract)
An analytical bond-order potential for the copper-hydrogen binary system, XW Zhou and DK Ward and M Foster and JA Zimmerman, JOURNAL OF MATERIALS SCIENCE, 50, 2859-2875 (2015). (DOI: 10.1007/s10853-015-8848-9) (abstract)
Enhanced interfacial thermal transport across graphene-polymer interfaces by grafting polymer chains, MC Wang and N Hu and LM Zhou and C Yan, CARBON, 85, 414-421 (2015). (DOI: 10.1016/j.carbon.2015.01.009) (abstract)
Basic structural units in carbon fibers: Atomistic models and tensile behavior, ES Penev and VI Artyukhov and BI Yakobson, CARBON, 85, 72-78 (2015). (DOI: 10.1016/j.carbon.2014.12.067) (abstract)
Multiscale modeling of heat conduction in graphene laminates, B Mortazavi and T Rabczuk, CARBON, 85, 1-7 (2015). (DOI: 10.1016/j.carbon.2014.12.046) (abstract)
Molecular dynamic investigations of hydrogen storage efficiency of graphene sheets with the bubble structure, H Jiang and XL Cheng and H Zhang and YJ Tang and J Wang, STRUCTURAL CHEMISTRY, 26, 531-537 (2015). (DOI: 10.1007/s11224-014-0515-2) (abstract)
Atomic origin of ultrafast resistance switching in nanoscale electrometallization cells, N Onofrio and D Guzman and A Strachan, NATURE MATERIALS, 14, 440-446 (2015). (DOI: 10.1038/NMAT4221) (abstract)
Numerical experiments on evaporation and explosive boiling of ultra- thin liquid argon film on aluminum nanostructure substrate, WD Wang and HY Zhang and CH Tian and XJ Meng, NANOSCALE RESEARCH LETTERS, 10, 158 (2015). (DOI: 10.1186/s11671-015-0830-6) (abstract)
Mechanical response of collagen molecule under hydrostatic compression, K Saini and N Kumar, MATERIALS SCIENCE & ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS, 49, 720-726 (2015). (DOI: 10.1016/j.msec.2015.01.032) (abstract)
Polyethylene-Assisted Exfoliation of Hexagonal Boron Nitride in Composite Fibers: A Combined Experimental and Computational Study, JS Meng and N Tajaddod and SW Cranford and ML Minus, MACROMOLECULAR CHEMISTRY AND PHYSICS, 216, 847-855 (2015). (DOI: 10.1002/macp.201400585) (abstract)
Properties of He clustering in alpha-Fe grain boundaries, L Zhang and CC Fu and E Hayward and GH Lu, JOURNAL OF NUCLEAR MATERIALS, 459, 247-258 (2015). (DOI: 10.1016/j.jnucmat.2015.01.008) (abstract)
Molecular dynamics simulation of amorphous SiO2 thin films, DTN Tranh and V Van Hoang, EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS, 70, 10302 (2015). (DOI: 10.1051/epjap/2015140444) (abstract)
Molecular dynamics simulations of large macromolecular complexes, JR Perilla and BC Goh and CK Cassidy and B Liu and RC Bernardi and T Rudack and H Yu and Z Wu and K Schulten, CURRENT OPINION IN STRUCTURAL BIOLOGY, 31, 64-74 (2015). (DOI: 10.1016/j.sbi.2015.03.007) (abstract)
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Tuning Thermal Transport in Ultrathin Silicon Membranes by Surface Nanoscale Engineering, S Neogi and JS Reparaz and LFC Pereira and B Graczykowski and MR Wagner and M Sledzinska and A Shchepetov and M Prunnila and J Ahopelto and CM Sotomayor-Torres and D Donadio, ACS NANO, 9, 3820-3828 (2015). (DOI: 10.1021/nn506792d) (abstract)
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Carbon nanoscrolls fabricated from graphene nanoribbons using Ni nanowire templates: A molecular dynamics simulation, SP Huang and B Wang and M Feng and XX Xu and XW Cao and YF Wang, SURFACE SCIENCE, 634, 3-8 (2015). (DOI: 10.1016/j.susc.2014.09.016) (abstract)
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Vibration characteristics of single- and double-walled carbon nanotubes functionalized with amide and amine groups, S Ajori and R Ansari and M Darvizeh, PHYSICA B-CONDENSED MATTER, 462, 8-14 (2015). (DOI: 10.1016/j.physb.2015.01.003) (abstract)
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On the Vibrational Behavior of Graphynes and Its Family: a Molecular Dynamics Investigation, S Rouhi and A Ghasemi and K Salmalian, BRAZILIAN JOURNAL OF PHYSICS, 45, 206-212 (2015). (DOI: 10.1007/s13538-014-0299-2) (abstract)
An efficient algorithm for computing the primitive bases of a general lattice plane, AD Banadaki and S Patala, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 48, 585-588 (2015). (DOI: 10.1107/S1600576715004446) (abstract)
Atomistically determined phase-field modeling of dislocation dissociation, stacking fault formation, dislocation slip, and reactions in fcc systems, JR Mianroodi and B Svendsen, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 77, 109-122 (2015). (DOI: 10.1016/j.jmps.2015.01.007) (abstract)
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Thermal boundary resistance at Si/Ge interfaces by molecular dynamics simulation, TZ Zhan and S Minamoto and YB Xu and Y Tanaka and Y Kagawa, AIP ADVANCES, 5, 047102 (2015). (DOI: 10.1063/1.4916974) (abstract)
Atomic-scale simulation of space weathering in olivine and orthopyroxene, AH Quadery and S Pacheco and A Au and N Rizzacasa and J Nichols and T Le and C Glasscock and PK Schelling, JOURNAL OF GEOPHYSICAL RESEARCH-PLANETS, 120, 643-661 (2015). (DOI: 10.1002/2014JE004683) (abstract)
Wettability of organically coated tridymite surface - molecular dynamics study, R Solc and D Tunega and MH Gerzabek and SK Woche and J Bachmann, PURE AND APPLIED CHEMISTRY, 87, 405-413 (2015). (DOI: 10.1515/pac-2014-1103) (abstract)
FLOW AND HEAT TRANSFER BEHAVIORS OF WATER-BASED NANOFLUIDS CONFINED IN NANOCHANNEL BY MOLECULAR DYNAMICS SIMULATION, W Cui and Z Shen and J Yang and S Wu, DIGEST JOURNAL OF NANOMATERIALS AND BIOSTRUCTURES, 10, 401-413 (2015). (abstract)
Determination of Elastic Properties of Hexagonal Sheets by Atomistic Finite Element Method, MQ Le and DT Nguyen, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 12, 566-574 (2015). (DOI: 10.1166/jctn.2015.3767) (abstract)
Molecular scale analysis of dry sliding copper asperities, BN Vadgama and RL Jackson and DK Harris, APPLIED NANOSCIENCE, 5, 469-480 (2015). (DOI: 10.1007/s13204-014-0339-9) (abstract)
Structural and elastic properties and stability characteristics of oxygenated carbon nanotubes under physical adsorption of polymers, R Ansari and S Ajori and S Rouhi, APPLIED SURFACE SCIENCE, 332, 640-647 (2015). (DOI: 10.1016/j.apsusc.2015.01.190) (abstract)
Soft-spring wall based non-periodic boundary conditions for non- equilibrium molecular dynamics of dense fluids, D Ghatage and G Tomar and RK Shukla, JOURNAL OF CHEMICAL PHYSICS, 142, 124108 (2015). (DOI: 10.1063/1.4916294) (abstract)
Influence of surface stresses on indentation response, J Buchwald and SG Mayr, NANOTECHNOLOGY, 26, 125704 (2015). (DOI: 10.1088/0957-4484/26/12/125704) (abstract)
Square ice in graphene nanocapillaries, G Algara-Siller and O Lehtinen and FC Wang and RR Nair and U Kaiser and HA Wu and AK Geim and IV Grigorieva, NATURE, 519, 443-+ (2015). (DOI: 10.1038/nature14295) (abstract)
Unification of Two Different Melting Mechanisms of Nanovoids, SQ Li and WH Qi, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 6843-6851 (2015). (DOI: 10.1021/jp5117245) (abstract)
Aligned Carbon Nanotubes/Amorphous Porous Carbon Nanocomposite: A Molecular Simulation Study, K Chae and LP Huang, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 6806-6812 (2015). (DOI: 10.1021/acs.jpcc.5b00445) (abstract)
Vibration analysis of a carbyne-based resonator in nano-mechanical mass sensors, JX Shi and YL Liu and M Shimoda, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 48, 115303 (2015). (DOI: 10.1088/0022-3727/48/11/115303) (abstract)
Arrested Spinodal Decomposition in Polymer Brush Collapsing in Poor Solvent, A Lappala and S Mendiratta and EM Terentjev, MACROMOLECULES, 48, 1894-1900 (2015). (DOI: 10.1021/ma501985r) (abstract)
Electric Double-Layer Structure in Primitive Model Electrolytes: Comparing Molecular Dynamics with Local-Density Approximations, B Giera and N Henson and EM Kober and MS Shell and TM Squires, LANGMUIR, 31, 3553-3562 (2015). (DOI: 10.1021/la5048936) (abstract)
Quantifying the role of chaperones in protein translocation by computational modeling, S Assenza and P De los Rios and A Barducci, FRONTIERS IN MOLECULAR BIOSCIENCES, 2, 8 (2015). (DOI: 10.3389/fmolb.2015.00008) (abstract)
Thermal transport in free-standing silicon membranes: influence of dimensional reduction and surface nanostructures, S Neogi and D Donadio, EUROPEAN PHYSICAL JOURNAL B, 88, 73 (2015). (DOI: 10.1140/epjb/e2015-50677-5) (abstract)
Fragmentation and depolymerization of non-covalently bonded filaments, A Zaccone and I Terentjev and L Di Michele and EM Terentjev, JOURNAL OF CHEMICAL PHYSICS, 142, 114905 (2015). (DOI: 10.1063/1.4914925) (abstract)
A unified approach to computation of solid and liquid free energy to revisit the solid-fluid equilibrium of Lennard-Jones chains, B Vorselaars, JOURNAL OF CHEMICAL PHYSICS, 142, 114115 (2015). (DOI: 10.1063/1.4914318) (abstract)
Optimized molecular reconstruction procedure combining hybrid reverse Monte Carlo and molecular dynamics, C Bousige and A Botan and FJ Ulm and RJM Pellenq and B Coasne, JOURNAL OF CHEMICAL PHYSICS, 142, 114112 (2015). (DOI: 10.1063/1.4914921) (abstract)
Frequency-dependent phonon mean free path in carbon nanotubes from nonequilibrium molecular dynamics, K Saaskilahti and J Oksanen and S Volz and J Tulkki, PHYSICAL REVIEW B, 91, 115426 (2015). (DOI: 10.1103/PhysRevB.91.115426) (abstract)
Potential applications of cyclodextrins in enhanced oil recovery, LS de Lara and T Voltatoni and MC Rodrigues and CR Miranda and S Brochsztain, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 469, 42-50 (2015). (DOI: 10.1016/j.colsurfa.2014.12.045) (abstract)
Microstructure changes of amorphous polymer film induced by friction, FL Duan and M Wang and J Liu, ACTA PHYSICA SINICA, 64, 066801 (2015). (DOI: 10.7498/aps.64.066801) (abstract)
Bottom-up model of adsorption and transport in multiscale porous media, A Botan and FJ Ulm and RJM Pellenq and B Coasne, PHYSICAL REVIEW E, 91, 032133 (2015). (DOI: 10.1103/PhysRevE.91.032133) (abstract)
Confinement Effects of Ion Tracks in Ultrathin Polymer Films, RM Papaleo and R Thomaz and LI Gutierres and VM de Menezes and D Severin and C Trautmann and D Tramontina and EM Bringa and PL Grande, PHYSICAL REVIEW LETTERS, 114, 118302 (2015). (DOI: 10.1103/PhysRevLett.114.118302) (abstract)
Glycerol Monooleate Reverse Micelles in Nonpolar Solvents: Computer Simulations and Small-Angle Neutron Scattering, JL Bradley-Shaw and PJ Camp and PJ Dowding and K Lewtas, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 4321-4331 (2015). (DOI: 10.1021/acs.jpcb.5b00213) (abstract)
Diffusion and Separation of H-2, CH4, CO2, and N-2 in Diamond-Like Frameworks, H Wang and DP Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 6324-6330 (2015). (DOI: 10.1021/jp512275p) (abstract)
Hydrogen-Induced Rupture of Strained Si-O Bonds in Amorphous Silicon Dioxide, A El-Sayed and MB Watkins and T Grasser and VV Afanas'ev and AL Shluger, PHYSICAL REVIEW LETTERS, 114, 115503 (2015). (DOI: 10.1103/PhysRevLett.114.115503) (abstract)
Mechanisms for Hydrolysis of Silicon Nanomembranes as Used in Bioresorbable Electronics, L Yin and AB Farimani and K Min and N Vishal and J Lam and YK Lee and NR Aluru and JA Rogers, ADVANCED MATERIALS, 27, 1857-+ (2015). (DOI: 10.1002/adma.201404579) (abstract)
Atomic picture of elastic deformation in a metallic glass, XD Wang and S Aryal and C Zhong and WY Ching and HW Sheng and H Zhang and DX Zhang and QP Cao and JZ Jiang, SCIENTIFIC REPORTS, 5, 9184 (2015). (DOI: 10.1038/srep09184) (abstract)
Molecular Dynamics Study of Alkylsilane Mono layers on Realistic Amorphous Silica Surfaces, JE Black and CR Iacovella and PT Cummings and C McCabe, LANGMUIR, 31, 3086-3093 (2015). (DOI: 10.1021/la5049858) (abstract)
Direct in situ observation of metallic glass deformation by real-time nano-scale indentation, L Gu and LM Xu and QS Zhang and D Pan and N Chen and DV Louzguine-Luzgin and KF Yao and WH Wang and Y Ikuhara, SCIENTIFIC REPORTS, 5, 9122 (2015). (DOI: 10.1038/srep09122) (abstract)
Toward quantitative modeling of silicon phononic thermocrystals, V Lacatena and M Haras and JF Robillard and S Monfray and T Skotnicki and E Dubois, APPLIED PHYSICS LETTERS, 106, 114104 (2015). (DOI: 10.1063/1.4915619) (abstract)
Sink property of metallic glass free surfaces, L Shao and EG Fu and L Price and D Chen and TY Chen and YQ Wang and GQ Xie and DA Lucca, SCIENTIFIC REPORTS, 5, 8877 (2015). (DOI: 10.1038/srep08877) (abstract)
Energetics of neutral Si dopants in InGaAs: An ab initio and semiempirical Tersoff model study, CW Lee and B Lukose and MO Thompson and P Clancy, PHYSICAL REVIEW B, 91, 094108 (2015). (DOI: 10.1103/PhysRevB.91.094108) (abstract)
Effects of oxygen on prismatic faults in alpha-Ti: a combined quantum mechanics/molecular mechanics study, MA Bhatia and X Zhang and M Azarnoush and G Lu and KN Solanki, SCRIPTA MATERIALIA, 98, 32-35 (2015). (DOI: 10.1016/j.scriptamat.2014.11.008) (abstract)
Radiation damage in cubic ZrO2 and yttria-stabilized zirconia from molecular dynamics simulations, DS Aidhy and YW Zhang and WJ Weber, SCRIPTA MATERIALIA, 98, 16-19 (2015). (DOI: 10.1016/j.scriptamat.2014.10.036) (abstract)
Effect of moisture on the mechanical properties of CFRP-wood composite: An experimental and atomistic investigation, A Zhou and LH Tam and ZC Yu and DV Lau, COMPOSITES PART B-ENGINEERING, 71, 63-73 (2015). (DOI: 10.1016/j.compositesb.2014.10.051) (abstract)
Formation of prismatic loops from C15 Laves phase interstitial clusters in body-centered cubic iron, YF Zhang and XM Bai and MR Tonks and SB Biner, SCRIPTA MATERIALIA, 98, 5-8 (2015). (DOI: 10.1016/j.scriptamat.2014.10.033) (abstract)
Oriented PrBaCo2O5+delta thin films for solid oxide fuel cells, Y Gao and DJ Chen and C Chen and ZP Shao and F Ciucci, JOURNAL OF POWER SOURCES, 278, 623-629 (2015). (DOI: 10.1016/j.jpowsour.2014.12.110) (abstract)
Spectral neighbor analysis method for automated generation of quantum- accurate interatomic potentials, AP Thompson and LP Swiler and CR Trott and SM Foiles and GJ Tucker, JOURNAL OF COMPUTATIONAL PHYSICS, 285, 316-330 (2015). (DOI: 10.1016/j.jcp.2014.12.018) (abstract)
STOCK: Structure Mapper and Online Coarse-Graining Kit for Molecular Simulations, S Bevc and C Junghans and M Praprotnik, JOURNAL OF COMPUTATIONAL CHEMISTRY, 36, 467-477 (2015). (DOI: 10.1002/jcc.23806) (abstract)
Entropic Effects in Mixed Micelles Formed by Star/Linear and Star/Star AB Copolymers, O Moultos and LN Gergidis and A Kalogirou and C Vlahos, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 53, 442-452 (2015). (DOI: 10.1002/polb.23654) (abstract)
A polymer in a crowded and confined space: effects of crowder size and poly-dispersity, J Kim and C Jeon and H Jeong and Y Jung and BY Ha, SOFT MATTER, 11, 1877-1888 (2015). (DOI: 10.1039/c4sm02198c) (abstract)
Nano/micro mechanics study of nanoindentation on thin Al/Pd films, T Vodenitcharova and Y Kong and LM Shen and P Dayal and M Hoffman, JOURNAL OF MATERIALS RESEARCH, 30, 699-708 (2015). (DOI: 10.1557/jmr.2015.10) (abstract)
Fracture behavior of precracked nanocrystalline materials with grain size gradients, P Wang and XH Yang and XB Tian, JOURNAL OF MATERIALS RESEARCH, 30, 709-716 (2015). (DOI: 10.1557/jmr.2015.18) (abstract)
Mechanism of the Cassie-Wenzel transition via the atomistic and continuum string methods, A Giacomello and S Meloni and M Muller and CM Casciola, JOURNAL OF CHEMICAL PHYSICS, 142, 104701 (2015). (DOI: 10.1063/1.4913839) (abstract)
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Molecular dynamics simulation of Ni/Cu-Ni nanoparticles sintering under various crystallographic, thermodynamic and multi-nanoparticles conditions, M Yousefi and MM Khoie, EUROPEAN PHYSICAL JOURNAL D, 69, 71 (2015). (DOI: 10.1140/epjd/e2015-50830-4) (abstract)
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Mechanical properties of crumpled graphene under hydrostatic and uniaxial compression, JA Baimova and B Liu and SV Dmitriev and K Zhou, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 48, 095302 (2015). (DOI: 10.1088/0022-3727/48/9/095302) (abstract)
Twinning anisotropy of tantalum during nanoindentation, S Goel and B Beake and CW Chan and NH Faisal and N Dunne, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 627, 249-261 (2015). (DOI: 10.1016/j.msea.2014.12.075) (abstract)
Wrinkle motifs in thin films, Z Budrikis and AL Sellerio and Z Bertalan and S Zapperi, SCIENTIFIC REPORTS, 5, 8938 (2015). (DOI: 10.1038/srep08938) (abstract)
Identifying Structural Flow Defects in Disordered Solids Using Machine- Learning Methods, ED Cubuk and SS Schoenholz and JM Rieser and BD Malone and J Rottler and DJ Durian and E Kaxiras and AJ Liu, PHYSICAL REVIEW LETTERS, 114, 108001 (2015). (DOI: 10.1103/PhysRevLett.114.108001) (abstract)
Concurrent atomistic and continuum simulation of bi-crystal strontium titanate with tilt grain boundary, SF Yang and YP Chen, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 471, 20140758 (2015). (DOI: 10.1098/rspa.2014.0758) (abstract)
Molecular dynamics simulation of tension-compression asymmetry in plasticity of fivefold twinned Ag nanopillars, SB Zhang and Y Wang, PHYSICS LETTERS A, 379, 603-606 (2015). (DOI: 10.1016/j.physleta.2014.12.015) (abstract)
Stick-Slip Control in Nanoscale Boundary Lubrication by Surface Wettability, W Chen and AS Foster and MJ Alava and L Laurson, PHYSICAL REVIEW LETTERS, 114, 095502 (2015). (DOI: 10.1103/PhysRevLett.114.095502) (abstract)
Designing Nanoparticle Trans location through Cell Membranes by Varying Amphiphilic Polymer Coatings, LY Zhang and M Becton and XQ Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 3786-3794 (2015). (DOI: 10.1021/acs.jpcb.5b00825) (abstract)
Interfacial layering and orientation ordering of ionic liquid around single-walled carbon nanotube: a molecular dynamics study, F Huo and ZP Liu, MOLECULAR SIMULATION, 41, 271-280 (2015). (DOI: 10.1080/08927022.2013.875172) (abstract)
Conductance enlargement in picoscale electroburnt graphene nanojunctions, H Sadeghi and JA Mol and CS Lau and GAD Briggs and J Warner and CJ Lambert, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 112, 2658-2663 (2015). (DOI: 10.1073/pnas.1418632112) (abstract)
Integrating Structural and Thermodynamic Mechanisms for Sorption of PCBs by Montmorillonite, C Liu and C Gu and K Yu and H Li and BJ Teppen and CT Johnston and SA Boyd and DM Zhou, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 49, 2796-2805 (2015). (DOI: 10.1021/es505205p) (abstract)
Diffusion of methane and other alkanes in metal-organic frameworks for natural gas storage, B Borah and HD Zhang and RQ Snurr, CHEMICAL ENGINEERING SCIENCE, 124, 135-143 (2015). (DOI: 10.1016/j.ces.2014.09.031) (abstract)
Structural stability and energetics of grain boundary triple junctions in face centered cubic materials, I Adlakha and KN Solanki, SCIENTIFIC REPORTS, 5, 8692 (2015). (DOI: 10.1038/srep08692) (abstract)
Modeling the reduction of thermal conductivity in core/shell and diameter-modulated silicon nanowires, E Blandre and L Chaput and S Merabia and D Lacroix and K Termentzidis, PHYSICAL REVIEW B, 91, 115404 (2015). (DOI: 10.1103/PhysRevB.91.115404) (abstract)
Structure, Dynamics, and Function of the Hammerhead Ribozyme in Bulk Water and at a Clay Mineral Surface from Replica Exchange Molecular Dynamics, JB Swadling and DW Wright and JL Suter and PV Coveney, LANGMUIR, 31, 2493-2501 (2015). (DOI: 10.1021/la503685t) (abstract)
Anisotropic stress correlations in two-dimensional liquids, B Wu and T Iwashita and T Egami, PHYSICAL REVIEW E, 91, 032301 (2015). (DOI: 10.1103/PhysRevE.91.032301) (abstract)
Comparative molecular dynamics study of fcc-Ni nanoplate stress corrosion in water, O Verners and ACT van Duin, SURFACE SCIENCE, 633, 94-101 (2015). (DOI: 10.1016/j.susc.2014.10.017) (abstract)
Molecular dynamics simulations of near-surface Fe precipitates in Cu under high electric fields, S Vigonski and F Djurabekova and M Veske and A Aabloo and V Zadin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 025009 (2015). (DOI: 10.1088/0965-0393/23/2/025009) (abstract)
Analysis of spurious image forces in atomistic simulations of dislocations, BA Szajewski and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 025008 (2015). (DOI: 10.1088/0965-0393/23/2/025008) (abstract)
Time-lapsed graphene moire superlattices on Cu(111), P Sule and M Szendro, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 025001 (2015). (DOI: 10.1088/0965-0393/23/2/025001) (abstract)
Quantitative tracking of grain structure evolution in a nanocrystalline metal during cyclic loading, JF Panzarino and JJ Ramos and TJ Rupert, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 025005 (2015). (DOI: 10.1088/0965-0393/23/2/025005) (abstract)
Onset of ductility and brittleness in silicon nanowires mediated by dislocation nucleation, FA El Nabi and J Godet and S Brochard and L Pizzagalli, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 025010 (2015). (DOI: 10.1088/0965-0393/23/2/025010) (abstract)
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Griffith Criterion for Brittle Fracture in Graphene, HQ Yin and HJ Qi and FF Fan and T Zhu and BL Wang and YJ Wei, NANO LETTERS, 15, 1918-1924 (2015). (DOI: 10.1021/nl5047686) (abstract)
Energy conserving orientational force for determining grain boundary mobility, F Ulomek and CJ O'Brien and SM Foiles and V Mohles, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 025007 (2015). (DOI: 10.1088/0965-0393/23/2/025007) (abstract)
Molecular dynamics study on the grain boundary dislocation source in nanocrystalline copper under tensile loading, L Zhang and C Lu and K Tieu and LQ Pei and X Zhao and KY Cheng, MATERIALS RESEARCH EXPRESS, 2, 035009 (2015). (DOI: 10.1088/2053-1591/2/3/035009) (abstract)
Sputtering yields of pure and helium-implanted tungsten under fusion- relevant conditions calculated using molecular dynamics, F Ferroni and KD Hammond and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 458, 419-424 (2015). (DOI: 10.1016/j.jnucmat.2014.12.090) (abstract)
Primary radiation damage near grain boundary in bcc tungsten by molecular dynamics simulations, CG Zhang and WH Zhou and YG Li and Z Zeng and X Ju, JOURNAL OF NUCLEAR MATERIALS, 458, 138-145 (2015). (DOI: 10.1016/j.jnucmat.2014.11.135) (abstract)
Experimental and molecular dynamic simulation study of perfluorooctane sulfonate adsorption on soil and sediment components, RM Zhang and W Yan and CY Jing, JOURNAL OF ENVIRONMENTAL SCIENCES, 29, 131-138 (2015). (DOI: 10.1016/j.jes.2014.11.001) (abstract)
An automatic and simple method for specifying dislocation features in atomistic simulations, FZ Dai and WZ Zhang, COMPUTER PHYSICS COMMUNICATIONS, 188, 103-109 (2015). (DOI: 10.1016/j.cpc.2014.11.014) (abstract)
First-principle and molecular dynamics calculations for physical properties of Ni-Sn alloy system, LH Li and WL Wang and B Wei, COMPUTATIONAL MATERIALS SCIENCE, 99, 274-284 (2015). (DOI: 10.1016/j.commatsci.2014.11.031) (abstract)
Size effects on the fracture behavior of amorphous silica nanowires, C Zhang and FL Duan and QS Liu, COMPUTATIONAL MATERIALS SCIENCE, 99, 138-144 (2015). (DOI: 10.1016/j.commatsci.2014.12.020) (abstract)
Estimation of Isotropic Hyperelasticity Constitutive Models to Approximate the Atomistic Simulation Data for Aluminium and Tungsten Monocrystals, M Mazdziarz and M Gajewski, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 105, 123-150 (2015). (abstract)
Direct dry transfer of chemical vapor deposition graphene to polymeric substrates, GJM Fechine and I Martin-Fernandez and G Yiapanis and R Bentini and ES Kulkarni and RVB de Oliveira and X Hu and I Yarovsky and AHC Neto and B Ozyilmaz, CARBON, 83, 224-231 (2015). (DOI: 10.1016/j.carbon.2014.11.038) (abstract)
Effect of the hot electron blast force on ultrafast laser ablation of nickel thin film, YG Shen and Y Gan and WJ Qi and YG Shen and Z Chen, APPLIED OPTICS, 54, 1737-1742 (2015). (DOI: 10.1364/AO.54.001737) (abstract)
Two-phase solid-liquid coexistence of Ni, Cu, and Al by molecular dynamics simulations using the modified embedded-atom method, E Asadi and MA Zaeem and S Nouranian and MI Baskes, ACTA MATERIALIA, 86, 169-181 (2015). (DOI: 10.1016/j.actamat.2014.12.010) (abstract)
Investigation of point defects diffusion in bcc uranium and U-Mo alloys, DE Smirnova and AY Kuksin and SV Starikov, JOURNAL OF NUCLEAR MATERIALS, 458, 304-311 (2015). (DOI: 10.1016/j.jnucmat.2014.12.080) (abstract)
Hydrogen diffusion and trapping in nanocrystalline tungsten, PM Piaggi and EM Bringa and RC Pasianot and N Gordillo and M Panizo-Laiz and J del Rio and CG de Castro and R Gonzalez-Arrabal, JOURNAL OF NUCLEAR MATERIALS, 458, 233-239 (2015). (DOI: 10.1016/j.jnucmat.2014.12.069) (abstract)
Towards further understanding of stacking fault tetrahedron absorption and defect-free channels - A molecular dynamics study, HD Fan and JA El-Awady and QY Wang, JOURNAL OF NUCLEAR MATERIALS, 458, 176-186 (2015). (DOI: 10.1016/j.jnucmat.2014.12.082) (abstract)
First-principles insights into the nature of zirconium-iodine interactions and the initiation of iodine-induced stress-corrosion cracking, ML Rossi and CD Taylor, JOURNAL OF NUCLEAR MATERIALS, 458, 1-10 (2015). (DOI: 10.1016/j.jnucmat.2014.11.114) (abstract)
Coherent and incoherent phonon thermal transport in isotopically modified graphene superlattices, X Mu and T Zhang and DB Go and TF Luo, CARBON, 83, 208-216 (2015). (DOI: 10.1016/j.carbon.2014.11.028) (abstract)
Hybrid Reverse Monte Carlo simulation of amorphous carbon: Distinguishing between competing structures obtained using different modeling protocols, AH Farmahini and SK Bhatia, CARBON, 83, 53-70 (2015). (DOI: 10.1016/j.carbon.2014.11.013) (abstract)
Combined effects of defects and hydroxyl groups on the electronic transport properties of reduced graphene oxide, X Liu and YW Wen and B Shan and K Cho and Z Chen and R Chen, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 118, 885-892 (2015). (DOI: 10.1007/s00339-014-8805-5) (abstract)
The role of inversion domain boundaries in fabricating crack-free GaN films on sapphire substrates by hydride vapor phase epitaxy, YN Ahn and SH Lee and SK Lim and KJ Woo and H Kim, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 193, 105-111 (2015). (DOI: 10.1016/j.mseb.2014.11.012) (abstract)
A multiple time stepping algorithm for efficient multiscale modeling of platelets flowing in blood plasma, P Zhang and N Zhang and YF Deng and D Bluestein, JOURNAL OF COMPUTATIONAL PHYSICS, 284, 668-686 (2015). (DOI: 10.1016/j.jcp.2015.01.004) (abstract)
A study of the viability of exploiting memory content similarity to improve resilience to memory errors, S Levy and KB Ferreira and PG Bridges and AP Thompson and C Trott, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 29, 5-20 (2015). (DOI: 10.1177/1094342014560354) (abstract)
Structure and properties of Cs containing borosilicate glasses studied by molecular dynamics simulations, P Stoch and A Stoch, JOURNAL OF NON- CRYSTALLINE SOLIDS, 411, 106-114 (2015). (DOI: 10.1016/j.jnoncrysol.2014.12.029) (abstract)
Atomic simulation of fatigue crack propagation in Ni3Al, L Ma and SF Xiao and HQ Deng and WY Hu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 118, 1399-1406 (2015). (DOI: 10.1007/s00339-014-8895-0) (abstract)
Modeling of realistic pebble bed reactor geometries using the Serpent Monte Carlo code, V Rintala and H Suikkanen and J Leppanen and R Kyrki- Rajamaki, ANNALS OF NUCLEAR ENERGY, 77, 223-230 (2015). (DOI: 10.1016/j.anucene.2014.11.018) (abstract)
Atomistic investigation of ablation of amorphous polystyrene under femtosecond laser pulse, YH Huang and CW Song and JJ Zhang and T Sun, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 58, 037002 (2015). (DOI: 10.1007/s11433-014-5587-x) (abstract)
Coupling Discrete-Element Method and Computation Fluid Mechanics to Simulate Aggregates Heating in Asphalt Plants, HF Wen and K Zhang, JOURNAL OF ENGINEERING MECHANICS, 141, 04014129 (2015). (DOI: 10.1061/(ASCE)EM.1943-7889.0000853) (abstract)
Cross-sectional geometry dependence of spontaneous phase transformation of copper nanowires, XY Sun and WP Wu and XL Dong and YJ Xu, CURRENT APPLIED PHYSICS, 15, 363-366 (2015). (DOI: 10.1016/j.cap.2015.01.012) (abstract)
Molecular statics simulations of the size-dependent mechanical properties of copper nanofilms under shear loading, XR Zhuo and HG Beom, COMPUTATIONAL MATERIALS SCIENCE, 99, 390-395 (2015). (DOI: 10.1016/j.commatsci.2015.01.002) (abstract)
Molecular modeling and simulation of Raney Nickel: From alloy precursor to the final porous catalyst, S Schweizer and R Chaudret and J Low and L Subramanian, COMPUTATIONAL MATERIALS SCIENCE, 99, 336-342 (2015). (DOI: 10.1016/j.commatsci.2014.12.022) (abstract)
Mechanical properties and thermal conductivity of graphitic carbon nitride: A molecular dynamics study, B Mortazavi and G Cuniberti and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 99, 285-289 (2015). (DOI: 10.1016/j.commatsci.2014.12.036) (abstract)
Formation mechanism of bulk nanocrystalline aluminium with multiply twinned grains by liquid quenching: A molecular dynamics simulation study, ZY Hou and ZA Tian and RS Liu and KJ Dong and AB Yu, COMPUTATIONAL MATERIALS SCIENCE, 99, 256-261 (2015). (DOI: 10.1016/j.commatsci.2014.12.037) (abstract)
A molecular dynamic investigation of viscosity and diffusion coefficient of nanoclusters in hydrocarbon fluids, A Loya and JL Stair and AR Jafri and K Yang and GG Ren, COMPUTATIONAL MATERIALS SCIENCE, 99, 242-246 (2015). (DOI: 10.1016/j.commatsci.2014.11.051) (abstract)
Single asperity nanocontacts: Comparison between molecular dynamics simulations and continuum mechanics models, S Solhjoo and AI Vakis, COMPUTATIONAL MATERIALS SCIENCE, 99, 209-220 (2015). (DOI: 10.1016/j.commatsci.2014.12.010) (abstract)
Structure and stability of threading edge and screw dislocations in bulk GaN, R Groger and L Leconte and A Ostapovets, COMPUTATIONAL MATERIALS SCIENCE, 99, 195-202 (2015). (DOI: 10.1016/j.commatsci.2014.12.013) (abstract)
Superplastic deformation and energy dissipation mechanism in surface- bonded carbon nanofibers, JJ Gu and F Sansoz, COMPUTATIONAL MATERIALS SCIENCE, 99, 190-194 (2015). (DOI: 10.1016/j.commatsci.2014.12.018) (abstract)
A DFT study on the heredity-induced coalescence of icosahedral basic clusters in the rapid solidification, YQ Jiang and P Peng and DD Wen and SC Han and ZY Hou, COMPUTATIONAL MATERIALS SCIENCE, 99, 156-163 (2015). (DOI: 10.1016/j.commatsci.2014.12.024) (abstract)
Phonon instability of Co single crystal in uniaxial tension and nanoindentation, K Xiong and XH Liu and CW Li and JF Gu, COMPUTATIONAL MATERIALS SCIENCE, 99, 47-56 (2015). (DOI: 10.1016/j.commatsci.2014.11.055) (abstract)
Structural evolution of the silicon nanowire via molecular dynamics simulations: the double-strand atomic chain and the monatomic chain, FC Wang and YP Zhao, ARCHIVE OF APPLIED MECHANICS, 85, 323-329 (2015). (DOI: 10.1007/s00419-014-0935-x) (abstract)
Interface structure and the inception of plasticity in Nb/NbC nanolayered composites, I Salehinia and S Shao and J Wang and HM Zbib, ACTA MATERIALIA, 86, 331-340 (2015). (DOI: 10.1016/j.actamat.2014.12.026) (abstract)
In situ investigation of MgO nanocube deformation at room temperature, I Issa and J Amodeo and J Rethore and L Joly-Pottuz and C Esnouf and J Morthomas and M Perez and J Chevalier and K Masenelli-Varlot, ACTA MATERIALIA, 86, 295-304 (2015). (DOI: 10.1016/j.actamat.2014.12.001) (abstract)
Ultrahigh plastic flow in Au nanotubes enabled by surface stress facilitated reconstruction, R Cao and Y Deng and C Deng, ACTA MATERIALIA, 86, 15-22 (2015). (DOI: 10.1016/j.actamat.2014.11.053) (abstract)
Vertical Tunneling Graphene Heterostructure-Based Transistor for Pressure Sensing, N Ghobadi and M Pourfath, IEEE ELECTRON DEVICE LETTERS, 36, 280-282 (2015). (DOI: 10.1109/LED.2014.2388452) (abstract)
Effects of Aspect Ratio on the Shear Band Arrangements of Zr-Based Metallic Glasses, SD Feng and G Li and PF Yu and SL Zhang and MZ Ma and L Qi and RP Liu, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 46A, 1119-1124 (2015). (DOI: 10.1007/s11661-014-2666-6) (abstract)
Prediction of Young's modulus of hexagonal monolayer sheets based on molecular mechanics, MQ Le, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 11, 15-24 (2015). (DOI: 10.1007/s10999-014-9271-0) (abstract)
Modified embedded-atom method interatomic potentials for Mg-X (X=Y, Sn, Ca) binary systems, KH Kim and JB Jeon and BJ Lee, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 48, 27-34 (2015). (DOI: 10.1016/j.calphad.2014.10.001) (abstract)
Ripples, Strain, and Misfit Dislocations: Structure of Graphene-Boron Nitride Super lattice Interfaces, D Nandwana and E Ertekin, NANO LETTERS, 15, 1468-1475 (2015). (DOI: 10.1021/nl505005t) (abstract)
Size-dependent transition of the deformation behavior of Au nanowires, NY Park and HS Nam and PR Cha and SC Lee, NANO RESEARCH, 8, 941-947 (2015). (DOI: 10.1007/s12274-014-0575-z) (abstract)
Molecular dynamics simulations of soliton-like structures in a dusty plasma medium, SK Tiwari and A Das and A Sen and P Kaw, PHYSICS OF PLASMAS, 22, 033706 (2015). (DOI: 10.1063/1.4916576) (abstract)
Molecular dynamics simulation of WC/WC grain boundary sliding resistance in WC-Co cemented carbides at high temperature, MVG Petisme and MA Gren and G Wahnstrom, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 49, 75-80 (2015). (DOI: 10.1016/j.ijrmhm.2014.07.037) (abstract)
Deformation models under intense dynamic loading (Review), LA Merzhievskii, COMBUSTION EXPLOSION AND SHOCK WAVES, 51, 269-283 (2015). (DOI: 10.1134/S0010508215020100) (abstract)
On the piezoelectric potential of gallium nitride nanotubes, J Zhang and SA Meguid, NANO ENERGY, 12, 322-330 (2015). (DOI: 10.1016/j.nanoen.2014.12.036) (abstract)
Effects of Geometry and Shape on the Mechanical Behaviors of Silicon Nanowires, QF Liu and L Wang and SP Shen, CMC-COMPUTERS MATERIALS & CONTINUA, 46, 105-123 (2015). (abstract)
Crystallographic orientation-dependent pattern replication in direct imprint of aluminum nanostructures, Y Yuan and JJ Zhang and T Sun and C Liu and YQ Geng and YD Yan and P Jin, NANOSCALE RESEARCH LETTERS, 10, 1-10 (2015). (DOI: 10.1186/s11671-015-0788-4) (abstract)
Influence of string-like cooperative atomic motion on surface diffusion in the (110) interfacial region of crystalline Ni, H Zhang and Y Yang and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 142, 084704 (2015). (DOI: 10.1063/1.4908136) (abstract)
Thermal conductivity and spectral phonon properties of freestanding and supported silicene, ZY Wang and TL Feng and XL Ruan, JOURNAL OF APPLIED PHYSICS, 117, 084317 (2015). (DOI: 10.1063/1.4913600) (abstract)
Shock-induced deformation of nanocrystalline Al: Characterization with orientation mapping and selected area electron diffraction, L Wang and JC E and Y Cai and F Zhao and D Fan and SN Luo, JOURNAL OF APPLIED PHYSICS, 117, 084301 (2015). (DOI: 10.1063/1.4907672) (abstract)
Charged dendrimers under the action of AC electric fields: Breathing characteristics of molecular size, polarizations, and ion distributions, AK Das and PY Hsiao, JOURNAL OF CHEMICAL PHYSICS, 142, 084902 (2015). (DOI: 10.1063/1.4908563) (abstract)
Morphological changes in polycrystalline Fe after compression and release, N Gunkelmann and DR Tramontina and EM Bringa and HM Urbassek, JOURNAL OF APPLIED PHYSICS, 117, 085901 (2015). (DOI: 10.1063/1.4913622) (abstract)
Effects of Schmid factor and slip nucleation on deformation mechanism in columnar-grained nanotwinned Ag and Cu, V Borovikov and MI Mendelev and AH King and R LeSar, JOURNAL OF APPLIED PHYSICS, 117, 085302 (2015). (DOI: 10.1063/1.4913381) (abstract)
Polymorphism in glassy silicon: Inherited from liquid-liquid phase transition in supercooled liquid, SL Zhang and LM Wang and XY Zhang and L Qi and SH Zhang and MZ Ma and RP Liu, SCIENTIFIC REPORTS, 5, 8590 (2015). (DOI: 10.1038/srep08590) (abstract)
Structure of the Ice-Clathrate Interface, AH Nguyen and MA Koc and TD Shepherd and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 4104-4117 (2015). (DOI: 10.1021/jp511749q) (abstract)
Simulated glass-forming polymer melts: Dynamic scattering functions, chain length effects, and mode-coupling theory analysis, S Frey and F Weysser and H Meyer and J Farago and M Fuchs and J Baschnagel, EUROPEAN PHYSICAL JOURNAL E, 38, 11 (2015). (DOI: 10.1140/epje/i2015-15011-x) (abstract)
Kinetic Monte Carlo simulation of self-organized pattern formation induced by ion beam sputtering using crater functions, ZC Yang and MA Lively and JP Allain, PHYSICAL REVIEW B, 91, 075427 (2015). (DOI: 10.1103/PhysRevB.91.075427) (abstract)
Thermal Transport in Single-Walled Carbon Nanotubes Under Pure Bending, JH Ma and YX Ni and S Volz and T Dumitrica, PHYSICAL REVIEW APPLIED, 3, 024014 (2015). (DOI: 10.1103/PhysRevApplied.3.024014) (abstract)
Viscoelastic Properties of Polymer-Grafted Nanoparticle Composites from Molecular Dynamics Simulations, GD Hattemer and G Arya, MACROMOLECULES, 48, 1240-1255 (2015). (DOI: 10.1021/ma502086c) (abstract)
Stackable, Covalently Fused Gels: Repair and Composite Formation, X Yong and A Simakova and S Averick and J Gutierrez and O Kuksenok and AC Balazs and K Matyjaszewski, MACROMOLECULES, 48, 1169-1178 (2015). (DOI: 10.1021/ma502367f) (abstract)
Influence of grain size and composition, topology and excess free volume on the deformation behavior of Cu-Zr nanoglasses, D Sopu and K Albe, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 6, 537-545 (2015). (DOI: 10.3762/bjnano.6.56) (abstract)
Model for thermal conductivity in nanoporous silicon from atomistic simulations, R Dettori and C Melis and X Cartoixa and R Rurali and L Colombo, PHYSICAL REVIEW B, 91, 054305 (2015). (DOI: 10.1103/PhysRevB.91.054305) (abstract)
Liquid-vapor interface of the Stockmayer fluid in a uniform external field, SG Moore and MJ Stevens and GS Grest, PHYSICAL REVIEW E, 91, 022309 (2015). (DOI: 10.1103/PhysRevE.91.022309) (abstract)
Direct Correlation between Ionic Liquid Transport Properties and Ion Pair Lifetimes: A Molecular Dynamics Study, Y Zhang and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6, 700-705 (2015). (DOI: 10.1021/acs.jpclett.5b00003) (abstract)
Atomistic Observation of the Lithiation and Delithiation Behaviors of Silicon Nanowires Using Reactive Molecular Dynamics Simulations, H Jung and M Lee and BC Yeo and KR Lee and SS Han, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 3447-3455 (2015). (DOI: 10.1021/jp5094756) (abstract)
A simple model for DNA bridging proteins and bacterial or human genomes: bridging-induced attraction and genome compaction, J Johnson and CA Brackley and PR Cook and D Marenduzzo, JOURNAL OF PHYSICS- CONDENSED MATTER, 27, 064119 (2015). (DOI: 10.1088/0953-8984/27/6/064119) (abstract)
Molecular Simulation Study of Hydrated Na-Rectorite, JH Zhou and ES Boek and JX Zhu and XC Lu and M Sprik and HP He, LANGMUIR, 31, 2008-2013 (2015). (DOI: 10.1021/la503900h) (abstract)
Functiohalized Fullerenes in Water: A Closer Look, SD Snow and KC Kim and KJ Moor and SS Jang and JH Kim, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 49, 2147-2155 (2015). (DOI: 10.1021/es504735h) (abstract)
A molecular dynamics simulation study on thermal conductivity of functionalized bilayer graphene sheet, YY Zhang and QX Pei and XQ He and YW Mai, CHEMICAL PHYSICS LETTERS, 622, 104-108 (2015). (DOI: 10.1016/j.cplett.2015.01.034) (abstract)
Optimization of the random multilayer structure to break the random- alloy limit of thermal conductivity, Y Wang and CJ Gu and XL Ruan, APPLIED PHYSICS LETTERS, 106, 073104 (2015). (DOI: 10.1063/1.4913319) (abstract)
Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions, N Goldman, CHEMICAL PHYSICS LETTERS, 622, 128-136 (2015). (DOI: 10.1016/j.cplett.2014.11.037) (abstract)
Rotation, elongation and failure of CNT nanoropes induced by electric field, XH Yan and QS Yang, COMPUTATIONAL MATERIALS SCIENCE, 98, 333-339 (2015). (DOI: 10.1016/j.commatsci.2014.11.034) (abstract)
Mechanical behaviors of single crystalline and fivefold twinned Ag nanowires under compression, SB Zhang, COMPUTATIONAL MATERIALS SCIENCE, 98, 320-327 (2015). (DOI: 10.1016/j.commatsci.2014.11.032) (abstract)
Atomistic insights into the loading - Unloading of an adhesive contact: A rigid sphere indenting a copper substrate, LQ Li and WP Song and M Xu and A Ovcharenko and GY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 98, 105-111 (2015). (DOI: 10.1016/j.commatsci.2014.10.064) (abstract)
Moving discrete breathers in bcc metals V, Fe and W, RT Murzaev and AA Kistanov and VI Dubinko and DA Terentyev and SV Dmitriev, COMPUTATIONAL MATERIALS SCIENCE, 98, 88-92 (2015). (DOI: 10.1016/j.commatsci.2014.10.061) (abstract)
Formation and evolution of nano-clusters in a large-scale system of Cu- Zr alloy during rapid solidification process, YF Mo and RS Liu and YC Liang and HT Zhang and ZA Tian and ZY Hou and HR Liu and LL Zhou and P Peng and TH Gao, COMPUTATIONAL MATERIALS SCIENCE, 98, 1-9 (2015). (DOI: 10.1016/j.commatsci.2014.10.031) (abstract)
Yttrium segregation and oxygen diffusion along high-symmetry grain boundaries in YSZ, RL Gonzalez-Romero and JJ Melendez, JOURNAL OF ALLOYS AND COMPOUNDS, 622, 708-713 (2015). (DOI: 10.1016/j.jallcom.2014.10.184) (abstract)
Effect of grain boundary segregations of Fe, Co, Cu, Ti, Mg and Pb on small plastic deformation of nanocrystalline Al, RI Babicheva and SV Dmitriev and Y Zhang and SW Kok and N Srikanth and B Liu and K Zhou, COMPUTATIONAL MATERIALS SCIENCE, 98, 410-416 (2015). (DOI: 10.1016/j.commatsci.2014.11.038) (abstract)
High-velocity shock compression of SiC via molecular dynamics simulation, WH Lee and XH Yao and WR Jian and Q Han, COMPUTATIONAL MATERIALS SCIENCE, 98, 297-303 (2015). (DOI: 10.1016/j.commatsci.2014.11.029) (abstract)
Genetic algorithm optimization of defect clusters in crystalline materials, A Kaczmarowski and SJ Yang and I Szlufarska and D Morgan, COMPUTATIONAL MATERIALS SCIENCE, 98, 234-244 (2015). (DOI: 10.1016/j.commatsci.2014.10.062) (abstract)
A new strain-rate-induced deformation mechanism of Cu nanowire: Transition from dislocation nucleation to phase transformation, HX Xie and FX Yin and T Yu and GH Lu and YG Zhang, ACTA MATERIALIA, 85, 191-198 (2015). (DOI: 10.1016/j.actamat.2014.11.017) (abstract)
Vibrational characteristics of diethyltoluenediamines (DETDA) functionalized carbon nanotubes using molecular dynamics simulations, S Ajori and R Ansari, PHYSICA B-CONDENSED MATTER, 459, 58-61 (2015). (DOI: 10.1016/j.physb.2014.11.101) (abstract)
Mechanical and electrical properties of functionalized graphene nanoribbon: A study of reactive molecular dynamic simulation and density functional tight-binding theory, E Zaminpayma and P Nayebi, PHYSICA B-CONDENSED MATTER, 459, 29-35 (2015). (DOI: 10.1016/j.physb.2014.11.015) (abstract)
Investigation of the surface elasticity of GaN by atomistic simulations and its application to the elastic relaxation of GaN nanoisland, W Ye and B Chen, MATERIALS LETTERS, 141, 245-247 (2015). (DOI: 10.1016/j.matlet.2014.11.100) (abstract)
Why are {10(1)over-bar2} twins profuse in magnesium?, H El Kadiri and CD Barrett and J Wang and CN Tome, ACTA MATERIALIA, 85, 354-361 (2015). (DOI: 10.1016/j.actamat.2014.11.033) (abstract)
Testing thermal gradient driving force for grain boundary migration using molecular dynamics simulations, XM Bai and YF Zhang and MR Tonks, ACTA MATERIALIA, 85, 95-106 (2015). (DOI: 10.1016/j.actamat.2014.11.019) (abstract)
Effects of atomic structure on the frictional properties of amorphous carbon coatings, LQ Li and WP Song and A Ovcharenko and M Xu and GY Zhang, SURFACE & COATINGS TECHNOLOGY, 263, 8-14 (2015). (DOI: 10.1016/j.surfcoat.2014.12.075) (abstract)
Squeezout phenomena and boundary layer formation of a model ionic liquid under confinement and charging, R Capozza and A Vanossi and A Benassi and E Tosatti, JOURNAL OF CHEMICAL PHYSICS, 142, 064707 (2015). (DOI: 10.1063/1.4907747) (abstract)
Crystallization in supercooled liquid Cu: Homogeneous nucleation and growth, JC E and L Wang and Y Cai and HA Wu and SN Luo, JOURNAL OF CHEMICAL PHYSICS, 142, 064704 (2015). (DOI: 10.1063/1.4907627) (abstract)
Effect of Annealing Treatment on Mechanical Properties of Nanocrystalline alpha-iron: an Atomistic Study, XH Tong and H Zhang and DY Li, SCIENTIFIC REPORTS, 5, 8459 (2015). (DOI: 10.1038/srep08459) (abstract)
Anisotropic growth of buckling-driven wrinkles in graphene monolayer, XY Liu and FC Wang and HA Wu, NANOTECHNOLOGY, 26, 065701 (2015). (DOI: 10.1088/0957-4484/26/6/065701) (abstract)
In-plane and cross-plane thermal conductivities of molybdenum disulfide, ZW Ding and JW Jiang and QX Pei and YW Zhang, NANOTECHNOLOGY, 26, 065703 (2015). (DOI: 10.1088/0957-4484/26/6/065703) (abstract)
Predicting low-thermal-conductivity Si-Ge nanowires with a modified cluster expansion method, J Kristensen and NJ Zabaras, PHYSICAL REVIEW B, 91, 054105 (2015). (DOI: 10.1103/PhysRevB.91.054105) (abstract)
Structure of Mixed Self-Assembled Monolayers on Gold Nanoparticles at Three Different Arrangements, V Velachi and D Bhandary and JK Singh and MNDS Cordeiro, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 3199-3209 (2015). (DOI: 10.1021/jp512144g) (abstract)
Chemically Specific Multiscale Modeling of Clay-Polymer Nanocomposites Reveals Intercalation Dynamics, Tactoid Self-Assembly and Emergent Materials Properties, JL Suter and D Groen and PV Coveney, ADVANCED MATERIALS, 27, 966-984 (2015). (DOI: 10.1002/adma.201403361) (abstract)
Molecular Mechanistic Origin of Nanoscale Contact, Friction, and Scratch in Complex Particulate Systems, S Jalilvand and R Shahsavari, ACS APPLIED MATERIALS & INTERFACES, 7, 3362-3372 (2015). (DOI: 10.1021/am506411h) (abstract)
Structure and Dynamics of Coarse-Grained Ionomer Melts in an External Electric Field, CL Ting and MJ Stevens and AL Frischknecht, MACROMOLECULES, 48, 809-818 (2015). (DOI: 10.1021/ma501916z) (abstract)
Adhesion and Wetting of Soft Nanoparticles on Textured Surfaces: Transition between Wenzel and Cassie-Baxter States, Z Cao and MJ Stevens and JMY Carrillo and AV Dobrynin, LANGMUIR, 31, 1693-1703 (2015). (DOI: 10.1021/la5045442) (abstract)
Bi-modal polymer networks: Composition-dependent trends in thermal, volumetric and structural properties from molecular dynamics simulation, TW Sirk and M Karim and KS Khare and JL Lenhart and JW Andzelm and R Khare, POLYMER, 58, 199-208 (2015). (DOI: 10.1016/j.polymer.2014.12.057) (abstract)
Rheology of Poly(N-isopropylacrylamide)-Clay Nanocomposite Hydrogels, D Xu and D Bhatnagar and D Gersappe and JC Sokolov and MH Rafailovich and J Lombardi, MACROMOLECULES, 48, 840-846 (2015). (DOI: 10.1021/ma502111p) (abstract)
Propensity of bond exchange as a window into the mechanical properties of metallic glasses, W Jiao and XL Wang and S Lan and SP Pan and ZP Lu, APPLIED PHYSICS LETTERS, 106, 061910 (2015). (DOI: 10.1063/1.4908122) (abstract)
Ductility and work hardening in nano-sized metallic glasses, DZ Chen and XW Gu and Q An and WA Goddard and JR Greer, APPLIED PHYSICS LETTERS, 106, 061903 (2015). (DOI: 10.1063/1.4907773) (abstract)
Thermodynamic properties of supercritical carbon dioxide: Widom and Frenkel lines, YD Fomin and VN Ryzhov and EN Tsiok and VV Brazhkin, PHYSICAL REVIEW E, 91, 022111 (2015). (DOI: 10.1103/PhysRevE.91.022111) (abstract)
Communication: Pair interaction ordering in fluids with random interactions, LS Shagolsem and D Osmanovic and O Peleg and Y Rabin, JOURNAL OF CHEMICAL PHYSICS, 142, 051104 (2015). (DOI: 10.1063/1.4907730) (abstract)
Cu impurity in insulators and in metal-insulator-metal structures: Implications for resistance-switching random access memories, SC Pandey and R Meade and GS Sandhu, JOURNAL OF APPLIED PHYSICS, 117, 054504 (2015). (DOI: 10.1063/1.4907578) (abstract)
Molecular dynamics study on heat transport from single-walled carbon nanotubes to Si substrate, Y Feng and J Zhu and DW Tang, PHYSICS LETTERS A, 379, 382-388 (2015). (DOI: 10.1016/j.physleta.2014.11.045) (abstract)
Mechanisms Underlying the Mpemba Effect in Water from Molecular Dynamics Simulations, J Jin and WA Goddard, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 2622-2629 (2015). (DOI: 10.1021/jp511752n) (abstract)
Effect of chaotic movements of nanoparticles for nanofluid heat transfer augmentation by molecular dynamics simulation, WZ Cui and ZJ Shen and JG Yang and SH Wu, APPLIED THERMAL ENGINEERING, 76, 261-271 (2015). (DOI: 10.1016/j.applthermaleng.2014.11.030) (abstract)
Vibrational Signatures of Cation-Anion Hydrogen Bonding in Ionic Liquids: A Periodic Density Functional Theory and Molecular Dynamics Study, A Mondal and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 1994-2002 (2015). (DOI: 10.1021/jp5113679) (abstract)
Tribochemical Mechanism of Amorphous Silica Asperities in Aqueous Environment: A Reactive Molecular Dynamics Study, DC Yue and TB Ma and YZ Hu and J Yeon and ACT van Duin and H Wang and JB Luo, LANGMUIR, 31, 1429-1436 (2015). (DOI: 10.1021/la5042663) (abstract)
Ultrafast laser irradiation of spherical nanoparticles: molecular- dynamics results on fragmentation and small-angle scattering, R Fahdiran and HM Urbassek, EUROPEAN PHYSICAL JOURNAL D, 69, 35 (2015). (DOI: 10.1140/epjd/e2014-50785-x) (abstract)
Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in B1 TiN studied by ab initio and classical molecular dynamics with optimized potentials, DG Sangiovanni and B Alling and P Steneteg and L Hultman and IA Abrikosov, PHYSICAL REVIEW B, 91, 054301 (2015). (DOI: 10.1103/PhysRevB.91.054301) (abstract)
Nonlinear-elastic membrane-shell model for single-walled carbon nanotubes under uni-axial deformation, ANR Chowdhury and SJA Koh and CM Wang, COMPUTATIONAL MATERIALS SCIENCE, 97, 237-244 (2015). (DOI: 10.1016/j.commatsci.2014.10.026) (abstract)
Membrane alternatives in worlds without oxygen: Creation of an azotosome, J Stevenson and J Lunine and P Clancy, SCIENCE ADVANCES, 1, e1400067 (2015). (DOI: 10.1126/sciadv.1400067) (abstract)
Nanoarchitectured materials composed of fullerene-like spheroids and disordered graphene layers with tunable mechanical properties, ZS Zhao and EF Wang and HP Yan and Y Kono and B Wen and LG Bai and F Shi and JF Zhang and C Kenney-Benson and CY Park and YB Wang and GY Shen, NATURE COMMUNICATIONS, 6, 6212 (2015). (DOI: 10.1038/ncomms7212) (abstract)
Edge dislocation slows down oxide ion diffusion in doped CeO2 by segregation of charged defects, LX Sun and D Marrocchelli and B Yildiz, NATURE COMMUNICATIONS, 6, 6294 (2015). (DOI: 10.1038/ncomms7294) (abstract)
Quantum Thermopower of Metallic Atomic-Size Contacts at Room Temperature, C Evangeli and M Matt and L Rincon-Garcia and F Pauly and P Nielaba and G Rubio-Bollinger and JC Cuevas and N Agrait, NANO LETTERS, 15, 1006-1011 (2015). (DOI: 10.1021/nl503853v) (abstract)
Segregation of In to Dislocations in InGaN, MK Horton and S Rhode and SL Sahonta and MJ Koppers and SJ Haigh and TJ Pennycook and CJ Humphreys and RO Dusane and MA Moram, NANO LETTERS, 15, 923-930 (2015). (DOI: 10.1021/nl5036513) (abstract)
Cellular Injection Using Carbon Nanotube: A Molecular Dynamics Study, SH Mahboobi and A Taheri and HN Pishkenari and A Meghdari and M Hemmat, NANO, 10, 1550025 (2015). (DOI: 10.1142/S1793292015500253) (abstract)
Comparative simulation study of the structure of the plastic zone produced by nanoindentation, Y Gao and CJ Ruestes and DR Tramontina and HM Urbassek, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 75, 58-75 (2015). (DOI: 10.1016/j.jmps.2014.11.005) (abstract)
Molecular Dynamics Study of Aggregation in Nanofluid Flow: Effects of Liquid-Nanoparticle Interaction Strength and Particles Volume Fraction, H Aminfar and N Razmara and M Mohammadpourfard, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 7, 1550010 (2015). (DOI: 10.1142/S1758825115400104) (abstract)
Molecular Dynamics Simulation of Self-Aggregation of Asphaltenes at an Oil/Water Interface: Formation and Destruction of the Asphaltene Protective Film, J Liu and YP Zhao and SL Ren, ENERGY & FUELS, 29, 1233-1242 (2015). (DOI: 10.1021/ef5019737) (abstract)
Two-Temperature Pair Potentials and Phonon Spectra for Simple Metals in the Warm Dense Matter Regime, L Harbour and MWC Dharma-wardana and DD Klug and LJ Lewis, CONTRIBUTIONS TO PLASMA PHYSICS, 55, 144-151 (2015). (DOI: 10.1002/ctpp.201400092) (abstract)
Effects of topological point reconstructions on the fracture strength and deformation mechanisms of graphene, M Daly and M Reeve and CV Singh, COMPUTATIONAL MATERIALS SCIENCE, 97, 172-180 (2015). (DOI: 10.1016/j.commatsci.2014.10.034) (abstract)
Molecular dynamics simulation of graphene on Cu (100) and (111) surfaces, TPC Klaver and SE Zhu and MHF Sluiter and GCAM Janssen, CARBON, 82, 538-547 (2015). (DOI: 10.1016/j.carbon.2014.11.005) (abstract)
A coarse-grained model for the mechanical behavior of multi-layer graphene, L Ruiz and WJ Xia and ZX Meng and S Keten, CARBON, 82, 103-115 (2015). (DOI: 10.1016/j.carbon.2014.10.040) (abstract)
Concurrent multiscale modeling of three dimensional crack and dislocation propagation, H Talebi and M Silani and T Rabczuk, ADVANCES IN ENGINEERING SOFTWARE, 80, 82-92 (2015). (DOI: 10.1016/j.advengsoft.2014.09.016) (abstract)
Atomistic simulation of the sliding of a rigid indenter over aluminum with crystalline defects, EM Bortoleto and RM Souza and MGV Cuppari, TRIBOLOGY INTERNATIONAL, 82, 311-318 (2015). (DOI: 10.1016/j.triboint.2014.07.016) (abstract)
On the Wrapping of Polyglycolide, Poly(Ethylene Oxide), and Polyketone Polymer Chains Around Single-Walled Carbon Nanotubes Using Molecular Dynamics Simulations, S Rouhi and Y Alizadeh and R Ansari, BRAZILIAN JOURNAL OF PHYSICS, 45, 10-18 (2015). (DOI: 10.1007/s13538-014-0278-7) (abstract)
Molecular dynamics simulations of vacancy diffusion in chromium(III) oxide, hematite, magnetite and chromite, J Vaari, SOLID STATE IONICS, 270, 10-17 (2015). (DOI: 10.1016/j.ssi.2014.11.027) (abstract)
Generalized stacking fault energies in the basal plane of triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), N Mathew and TD Sewell, PHILOSOPHICAL MAGAZINE, 95, 424-440 (2015). (DOI: 10.1080/14786435.2015.1006706) (abstract)
Molecular deformation mechanisms of the wood cell wall material, K Jin and Z Qin and MJ Buehler, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 42, 198-206 (2015). (DOI: 10.1016/j.jmbbm.2014.11.010) (abstract)
Mechanical, thermal, and physical properties of Mg-Ca compounds in the framework of the modified embedded-atom method, S Groh, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 42, 88-99 (2015). (DOI: 10.1016/j.jmbbm.2014.11.012) (abstract)
Quantifying the influence of twin boundaries on the deformation of nanocrystalline copper using atomistic simulations, GJ Tucker and SM Foiles, INTERNATIONAL JOURNAL OF PLASTICITY, 65, 191-205 (2015). (DOI: 10.1016/j.ijplas.2014.09.006) (abstract)
Impact response of granular layers, A Awasthi and ZY Wang and N Broadhurst and P Geubelle, GRANULAR MATTER, 17, 21-31 (2015). (DOI: 10.1007/s10035-015-0547-3) (abstract)
Helium segregation to screw and edge dislocations in alpha-iron and their yield strength, E Martinez and D Schwen and A Caro, ACTA MATERIALIA, 84, 208-214 (2015). (DOI: 10.1016/j.actamat.2014.10.066) (abstract)
C-60/Collapsed Carbon Nanotube Hybrids:. A Variant of Peapods, HR Barzegar and E Gracia-Espino and AM Yan and C Ojeda-Aristizabal and G Dunn and T Wagberg and A Zettl, NANO LETTERS, 15, 829-834 (2015). (DOI: 10.1021/nl503388f) (abstract)
A study of conditions for dislocation nucleation in coarser-than- atomistic scale models, A Garg and A Acharya and CE Maloney, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 75, 76-92 (2015). (DOI: 10.1016/j.jmps.2014.11.001) (abstract)
Atomistic Study of the Thermal Stress due to Twin Boundaries, D Chen and Y Kulkarni, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 82, 021005 (2015). (DOI: 10.1115/1.4029405) (abstract)
Effect of cooling rates on clustering towards icosahedra in rapidly solidified Cu56Zr44 alloy, YJ Hu and DD Wen and YQ Jiang and YH Deng and P Peng, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 25, 533-543 (2015). (DOI: 10.1016/S1003-6326(15)63635-4) (abstract)
Plastic Deformation Mechanisms of Semicrystalline and Amorphous Polymers, S Jabbari-Farouji and J Rottler and O Lame and A Makke and M Perez and JL Barrat, ACS MACRO LETTERS, 4, 147-150 (2015). (DOI: 10.1021/mz500754b) (abstract)
Parameterizing Complex Reactive Force Fields Using Multiple Objective Evolutionary Strategies (MOES): Part 2: Transferability of ReaxFF Models to C-H-N-O Energetic Materials, BM Rice and JP Larentzos and EFC Byrd and NS Weingarten, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 392-405 (2015). (DOI: 10.1021/ct5007899) (abstract)
Parameterizing Complex Reactive Force Fields Using Multiple Objective Evolutionary Strategies (MOES). Part 1: ReaxFF Models for Cyclotrimethylene Trinitramine (RDX) and 1,1-Diamino-2,2-dinitroethene (FOX-7), JP Larentzos and BM Rice and EFC Byrd and NS Weingarten and JV Lill, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 381-391 (2015). (DOI: 10.1021/ct500788c) (abstract)
Determining the elastic constants of hydrocarbons of heavy oil products using molecular dynamics simulation approach, MS Stetsenko, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 126, 124-130 (2015). (DOI: 10.1016/j.petrol.2014.12.021) (abstract)
Coarse-grained simulation of cellulose I beta with application to long fibrils, BX Fan and JK Maranas, CELLULOSE, 22, 31-44 (2015). (DOI: 10.1007/s10570-014-0481-2) (abstract)
Predicting Pressure-Viscosity Behavior from Ambient Viscosity and Compressibility: Challenges and Opportunities, US Ramasamy and S Bair and A Martini, TRIBOLOGY LETTERS, 57, 11 (2015). (DOI: 10.1007/s11249-014-0454-5) (abstract)
Ion damage overrides structural disorder in silicon surface nanopatterning by low-energy ion beam sputtering, A Moreno-Barrado and R Gago and A Redondo-Cubero and L Vazquez and J Munoz-Garcia and R Cuerno and K Lorenz and M Castro, EPL, 109, 48003 (2015). (DOI: 10.1209/0295-5075/109/48003) (abstract)
DNA Exit Ramps Are Revealed in the Binding Landscapes Obtained from Simulations in Helical Coordinates, I Echeverria and GA Papoian, PLOS COMPUTATIONAL BIOLOGY, 11, e1003980 (2015). (DOI: 10.1371/journal.pcbi.1003980) (abstract)
Femtosecond Laser Pulse Driven Melting in Gold Nanorod Aqueous Colloidal Suspension: Identification of a Transition from Stretched to Exponential Kinetics, YL Li and Z Jiang and XM Lin and HD Wen and DA Walko and SA Deshmukh and R Subbaraman and SKRS Sankaranarayanan and SK Gray and P Ho, SCIENTIFIC REPORTS, 5, 8146 (2015). (DOI: 10.1038/srep08146) (abstract)
Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations, Q An and T Cheng and WA Goddard and SV Zybin, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 2196-2207 (2015). (DOI: 10.1021/jp510951s) (abstract)
Mesoscale Study of Proton Transport in Proton Exchange Membranes: Role of Morphology, SL Liu and J Savage and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 1753-1762 (2015). (DOI: 10.1021/jp511830f) (abstract)
Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics, MT Ong and O Verners and EW Draeger and ACT van Duin and V Lordi and JE Pask, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 1535-1545 (2015). (DOI: 10.1021/jp508184f) (abstract)
Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene, SG Srinivasan and ACT van Duin and P Ganesh, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 571-580 (2015). (DOI: 10.1021/jp510274e) (abstract)
Suppressed Thermal Conductivity of Bilayer Graphene with Vacancy- Initiated Linkages, HF Zhan and YY Zhang and JM Bell and YT Gu, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 1748-1752 (2015). (DOI: 10.1021/jp5117905) (abstract)
Dissolution of Cellulose in Room Temperature Ionic Liquids: Anion Dependence, RS Payal and KK Bejagam and A Mondal and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 1654-1659 (2015). (DOI: 10.1021/jp512240t) (abstract)
Internal Coordinate Molecular Dynamics: A Foundation for Multiscale Dynamics, N Vaidehi and A Jain, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 1233-1242 (2015). (DOI: 10.1021/jp509136y) (abstract)
Theoretical Study on the Composition Location of the Best Glass Formers in Cu-Zr Amorphous Alloys, D Wang and SJ Zhao and LM Liu, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 806-814 (2015). (DOI: 10.1021/jp5120064) (abstract)
Computing the crystal growth rate by the interface pinning method, UR Pedersen and F Hummel and C Dellago, JOURNAL OF CHEMICAL PHYSICS, 142, 044104 (2015). (DOI: 10.1063/1.4905955) (abstract)
Structure and dynamical intra-molecular heterogeneity of star polymer melts above glass transition temperature, A Chremos and E Glynos and PF Green, JOURNAL OF CHEMICAL PHYSICS, 142, 044901 (2015). (DOI: 10.1063/1.4906085) (abstract)
Moisture effect on the mechanical and interfacial properties of epoxy- bonded material system: An atomistic and experimental investigation, LH Tam and D Lau, POLYMER, 57, 132-142 (2015). (DOI: 10.1016/j.polymer.2014.12.026) (abstract)
Model for transport and reaction of defects and carriers within displacement cascades in gallium arsenide, WR Wampler and SM Myers, JOURNAL OF APPLIED PHYSICS, 117, 045707 (2015). (DOI: 10.1063/1.4906104) (abstract)
Ensemble averaging vs. time averaging in molecular dynamics simulations of thermal conductivity, K Gordiz and DJ Singh and A Henry, JOURNAL OF APPLIED PHYSICS, 117, 045104 (2015). (DOI: 10.1063/1.4906957) (abstract)
Polymeric Droplets on Soft Surfaces: From Neumann's Triangle to Young's Law, Z Cao and AV Dobrynin, MACROMOLECULES, 48, 443-451 (2015). (DOI: 10.1021/ma501672p) (abstract)
Surface-Functionalized Nanoparticle Permeation Triggers Lipid Displacement and Water and Ion Leakage, PA Oroskar and CJ Jameson and S Murad, LANGMUIR, 31, 1074-1085 (2015). (DOI: 10.1021/la503934c) (abstract)
Role of Hydrophilicity and Length of Diblock Arms for Determining Star Polymer Physical Properties, LE Felberg and DH Brookes and T Head- Gordon and JE Rice and WC Swope, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 944-957 (2015). (DOI: 10.1021/jp506203k) (abstract)
Unraveling the Sinuous Grain Boundaries in Graphene, ZH Zhang and Y Yang and FB Xu and LQ Wang and BI Yakobson, ADVANCED FUNCTIONAL MATERIALS, 25, 367-373 (2015). (DOI: 10.1002/adfm.201403024) (abstract)
Structure and osmotic pressure of ionic microgel dispersions, MM Hedrick and JK Chung and AR Denton, JOURNAL OF CHEMICAL PHYSICS, 142, 034904 (2015). (DOI: 10.1063/1.4905574) (abstract)
Adhesion of nanoparticles to polymer brushes studied with the ghost tweezers method, JL Cheng and A Vishnyakov and AV Neimark, JOURNAL OF CHEMICAL PHYSICS, 142, 034705 (2015). (DOI: 10.1063/1.4905894) (abstract)
Deformation mechanisms of Cu nanowires with planar defects, X Tian and HX Yang and JZ Cui and XG Yu and R Wan, JOURNAL OF APPLIED PHYSICS, 117, 034309 (2015). (DOI: 10.1063/1.4906278) (abstract)
SixGe1-x alloy as efficient phonon barrier in Ge/Si superlattices for thermoelectric applications, R Dettori and C Melis and L Colombo, EUROPEAN PHYSICAL JOURNAL B, 88, 27 (2015). (DOI: 10.1140/epjb/e2014-50628-8) (abstract)
CO2 Hydrate Nucleation Kinetics Enhanced by an Organo-Mineral Complex Formed at the Montmorillonite Water Interface, D Kyung and HK Lim and H Kim and W Lee, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 49, 1197-1205 (2015). (DOI: 10.1021/es504450x) (abstract)
Structural properties of coal metallic glasses investigated by molecular dynamics simulations, JH Xia and XM Gao and XY Xiao and ZF Cheng, MODERN PHYSICS LETTERS B, 29, 1450267 (2015). (DOI: 10.1142/S0217984914502674) (abstract)
Thermal conductivity of ordered-disordered material: a case study of superionic Ag2Te, OY Tao and XL Zhang and M Hu, NANOTECHNOLOGY, 26, 025702 (2015). (DOI: 10.1088/0957-4484/26/2/025702) (abstract)
Highly gas permeable aromatic polyamides containing adamantane substituted triphenylamine, D Bera and P Bandyopadhyay and S Ghosh and S Banerjee and V Padmanabhan, JOURNAL OF MEMBRANE SCIENCE, 474, 20-31 (2015). (DOI: 10.1016/j.memsci.2014.09.032) (abstract)
Molecular Scale Simulations on Thermoset Polymers: A Review, CY Li and A Strachan, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 53, 103-122 (2015). (DOI: 10.1002/polb.23489) (abstract)
Molecular dynamics simulation study of the effect of temperature and grain size on the deformation behavior of polycrystalline cementite, H Ghaffarian and AK Taheri and K Kang and S Ryu, SCRIPTA MATERIALIA, 95, 23-26 (2015). (DOI: 10.1016/j.scriptamat.2014.09.022) (abstract)
On structures and properties of polyethylene during heating and cooling processes based on molecular dynamics simulations, JJ Wang and XL Zhu and XH Lu and Z Zhou and G Wang, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1052, 26-34 (2015). (DOI: 10.1016/j.comptc.2014.11.015) (abstract)
Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force field, CY Zou and YK Shin and ACT van Duin and HZ Fang and ZK Liu, ACTA MATERIALIA, 83, 102-112 (2015). (DOI: 10.1016/j.actamat.2014.09.047) (abstract)
Molecular dynamics simulations of the buckling of graphyne and its family, K Salmalian and S Rouhi and S Mehran, PHYSICA B-CONDENSED MATTER, 457, 135-139 (2015). (DOI: 10.1016/j.physb.2014.09.034) (abstract)
The Strain Rate Effect on the Buckling of Single-Layer MoS2, JW Jiang, SCIENTIFIC REPORTS, 5, 7814 (2015). (DOI: 10.1038/srep07814) (abstract)
Confined fluid density of a pentaerythritol tetraheptanoate lubricant investigated using molecular dynamics simulation, L Pan and CH Gao, FLUID PHASE EQUILIBRIA, 385, 212-218 (2015). (DOI: 10.1016/j.fluid.2014.11.014) (abstract)
Radiation response of amorphous metal alloys: Subcascades, thermal spikes and super-quenched zones, RE Baumer and MJ Demkowicz, ACTA MATERIALIA, 83, 419-430 (2015). (DOI: 10.1016/j.actamat.2014.10.020) (abstract)
Effects of covalent functionalization on the thermal transport in carbon nanotube/polymer composites: A multi-scale investigation, YD Kuang and BL Huang, POLYMER, 56, 563-571 (2015). (DOI: 10.1016/j.polymer.2014.11.062) (abstract)
Molecular dynamics simulations of relaxation in stretched PVDF nanofibers, JY Miao and RS Bhatta and DH Reneker and M Tsige and PL Taylor, POLYMER, 56, 482-489 (2015). (DOI: 10.1016/j.polymer.2014.11.024) (abstract)
Molecular Dynamics Simulations of 1-Ethyl-3-methylimidazolium Bis(trifluoromethyl)sulfonylimide Clusters and Nanodrops, BD Prince and P Tiruppathi and RJ Bemish and YH Chiu and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY A, 119, 352-368 (2015). (DOI: 10.1021/jp507073e) (abstract)
Formation of nanopore in a suspended graphene sheet with argon cluster bombardment: A molecular dynamics simulation study, Z Zabihi and H Araghi, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 343, 48-51 (2015). (DOI: 10.1016/j.nimb.2014.11.022) (abstract)
Co-Micellization Behavior in Poloxamers: Dissipative Particle Dynamics Study, A Prhashanna and SA Khan and SB Chen, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 572-582 (2015). (DOI: 10.1021/jp509237r) (abstract)
Charge optimized many-body potential for aluminum, K Choudhary and T Liang and A Chernatynskiy and ZZ Lu and A Goyal and SR Phillpot and SB Sinnott, JOURNAL OF PHYSICS-CONDENSED MATTER, 27, 015003 (2015). (DOI: 10.1088/0953-8984/27/1/015003) (abstract)
AIREBO-M: A reactive model for hydrocarbons at extreme pressures, TC O'Connor and J Andzelm and MO Robbins, JOURNAL OF CHEMICAL PHYSICS, 142, 024903 (2015). (DOI: 10.1063/1.4905549) (abstract)
Designing soft nanomaterials via the self assembly of functionalized icosahedral viral capsid nanoparticles, VC Muthukumar and L Chong and M Dutt, JOURNAL OF MATERIALS RESEARCH, 30, 141-150 (2015). (DOI: 10.1557/jmr.2014.346) (abstract)
Mechanics of trichocyte alpha-keratin fibers: Experiment, theory, and simulation, CC Chou and E Lepore and P Antonaci and N Pugno and MJ Buehler, JOURNAL OF MATERIALS RESEARCH, 30, 26-35 (2015). (DOI: 10.1557/jmr.2014.267) (abstract)
Long-Range Spatial Correlations of Particle Displacements and the Emergence of Elasticity, E Flenner and G Szamel, PHYSICAL REVIEW LETTERS, 114, 025501 (2015). (DOI: 10.1103/PhysRevLett.114.025501) (abstract)
On the influence of polarization effects in predicting the interfacial structure and capacitance of graphene-like electrodes in ionic liquids, E Paek and AJ Pak and GS Hwang, JOURNAL OF CHEMICAL PHYSICS, 142, 024701 (2015). (DOI: 10.1063/1.4905328) (abstract)
Effect of the computational domain size and shape on the self-diffusion coefficient in a Lennard-Jones liquid, G Kikugawa and S Ando and J Suzuki and Y Naruke and T Nakano and T Ohara, JOURNAL OF CHEMICAL PHYSICS, 142, 024503 (2015). (DOI: 10.1063/1.4905545) (abstract)
Realizing tunable molecular thermal devices based on photoisomerism-Is it possible?, R Ranganathan and K Sasikumar and P Keblinski, JOURNAL OF APPLIED PHYSICS, 117, 025305 (2015). (DOI: 10.1063/1.4905947) (abstract)
Mechanical behavior and fracture of graphene nanomeshes, L Hu and S Wyant and AR Muniz and A Ramasubramaniam and D Maroudas, JOURNAL OF APPLIED PHYSICS, 117, 024302 (2015). (DOI: 10.1063/1.4905583) (abstract)
Morphology Modulation of Multicomponent Polymer Brushes in Selective Solvent by Patterned Surfaces, F Leonforte and M Muller, MACROMOLECULES, 48, 213-228 (2015). (DOI: 10.1021/ma502256p) (abstract)
Intrinsic thermal conductivity in monolayer graphene is ultimately upper limited: A direct estimation by atomistic simulations, G Barbarino and C Melis and L Colombo, PHYSICAL REVIEW B, 91, 035416 (2015). (DOI: 10.1103/PhysRevB.91.035416) (abstract)
Friction control with nematic lubricants via external fields, C Manzato and AS Foster and MJ Alava and L Laurson, PHYSICAL REVIEW E, 91 (2015). (DOI: 10.1103/PhysRevE.91.012504) (abstract)
Anisotropy of the solid-liquid interface properties of the Ni-Zr B33 phase from molecular dynamics simulation, SR Wilson and MI Mendelev, PHILOSOPHICAL MAGAZINE, 95, 224-241 (2015). (DOI: 10.1080/14786435.2014.995742) (abstract)
Quantitative modeling of the equilibration of two-phase solid-liquid Fe by atomistic simulations on diffusive time scales, E Asadi and MA Zaeem and S Nouranian and MI Baskes, PHYSICAL REVIEW B, 91, 024105 (2015). (DOI: 10.1103/PhysRevB.91.024105) (abstract)
Investigation of mechanical strength of 2D nanoscale structures using a molecular dynamics based computational intelligence approach, A Garg and V Vijayaraghavan and CH Wong and K Tai and PM Singru and SS Mahapatra and KS Sangwan, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 29, 1450242 (2015). (DOI: 10.1142/S0217979214502427) (abstract)
Assessment of phase-field-crystal concepts using long-time molecular dynamics, KL Baker and WA Curtin, PHYSICAL REVIEW B, 91, 014103 (2015). (DOI: 10.1103/PhysRevB.91.014103) (abstract)
Solvation and Hydration of the Ceramide Headgroup in a Non-Polar Solution, RJ Gillams and JV Busto and S Busch and FM Goni and CD Lorenz and SE McLain, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 128-139 (2015). (DOI: 10.1021/jp5107789) (abstract)
Aggregation Behavior of Rod-Coil-Rod Triblock Copolymers in a Coil- Selective Solvent, AK Omar and B Hanson and RT Haws and ZJ Hu and DA Vanden Bout and PJ Rossky and V Ganesan, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 330-337 (2015). (DOI: 10.1021/jp509016c) (abstract)
Step-Induced Oxygen Upward Diffusion on Stepped Cu(100) Surface, Q Zhu and WA Saidi and JC Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 251-261 (2015). (DOI: 10.1021/jp507914r) (abstract)
Pressure effects on the relaxation of an excited nitromethane molecule in an argon bath, LA Rivera-Rivera and AF Wagner and TD Sewell and DL Thompson, JOURNAL OF CHEMICAL PHYSICS, 142, 014303 (2015). (DOI: 10.1063/1.4904314) (abstract)
Orientation dependences of atomic structures in chemically heterogeneous Cu50Ta50/Ta glass-crystal interfaces, GQ Yang and XZ Gao and JF Li and LT Kong, JOURNAL OF APPLIED PHYSICS, 117, 015303 (2015). (DOI: 10.1063/1.4905103) (abstract)
Nonlinear effects in defect production by atomic and molecular ion implantation, C David and CV Anto and M Dholakia and S Chandra and KGM Nair and BK Panigrahi and PS Raman and S Amirthapandian and G Amarendra and J Kennedy, JOURNAL OF APPLIED PHYSICS, 117, 014312 (2015). (DOI: 10.1063/1.4905175) (abstract)
System size effects on calculation of the viscosity of extended molecules, S Bernardi and SJ Brookes and DJ Searles, CHEMICAL ENGINEERING SCIENCE, 121, 236-244 (2015). (DOI: 10.1016/j.ces.2014.08.040) (abstract)
Substrate directed self-assembly of anisotropic nanoparticles, TK Patra and P Katiyar and JK Singh, CHEMICAL ENGINEERING SCIENCE, 121, 16-22 (2015). (DOI: 10.1016/j.ces.2014.09.023) (abstract)
Precisely cyclic sand: Self-organization of periodically sheared frictional grains, JR Royer and PM Chaikin, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 112, 49-53 (2015). (DOI: 10.1073/pnas.1413468112) (abstract)
Electrostatic Interactions between the Bni1p Formin FH2 Domain and Actin Influence Actin Filament Nucleation, JL Baker and N Courtemanche and DL Parton and M McCullagh and TD Pollard and GA Voth, STRUCTURE, 23, 68-79 (2015). (DOI: 10.1016/j.str.2014.10.014) (abstract)
Flow regime transitions in dense non-Brownian suspensions: Rheology, microstructural characterization, and constitutive modeling, C Ness and J Sun, PHYSICAL REVIEW E, 91, 012201 (2015). (DOI: 10.1103/PhysRevE.91.012201) (abstract)
Applications of the generalized Langevin equation: Towards a realistic description of the baths, H Ness and L Stella and CD Lorenz and L Kantorovich, PHYSICAL REVIEW B, 91, 014301 (2015). (DOI: 10.1103/PhysRevB.91.014301) (abstract)
A Comparison between Parallelization Approaches in Molecular Dynamics Simulations on GPUs, L Rovigatti and P Sulc and IZ Reguly and F Romano, JOURNAL OF COMPUTATIONAL CHEMISTRY, 36, 1-8 (2015). (DOI: 10.1002/jcc.23763) (abstract)
Molecular dynamics simulations of shock initiation of hexanitrohexaazaisowurtzitane/trinitrotoluene cocrystal, H Liu and QK Li and YH He, ACTA PHYSICA SINICA, 64, 018201 (2015). (DOI: 10.7498/aps.64.018201) (abstract)
Rippling, buckling, and melting of single- and multilayer MoS2, SK Singh and M Neek-Amal and S Costamagna and FM Peeters, PHYSICAL REVIEW B, 91, 014101 (2015). (DOI: 10.1103/PhysRevB.91.014101) (abstract)
Atomistic mechanisms governing structural stability change of zinc antimony thermoelectrics, XL Yang and JP Lin and GJ Qiao and Z Wang, APPLIED PHYSICS LETTERS, 106, 013904 (2015). (DOI: 10.1063/1.4905388) (abstract)
Hydrogen storage in heat welded random CNT network structures, Z Ozturk and C Baykasoglu and AT Celebi and M Kirca and A Mugan and AC To, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 40, 403-411 (2015). (DOI: 10.1016/j.ijhydene.2014.10.148) (abstract)
Mechanical analysis of graphene-based woven nano-fabric, LY Zhang and M Becton and XQ Wang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 620, 367-374 (2015). (DOI: 10.1016/j.msea.2014.10.036) (abstract)
Molecular Dynamics Simulation on Rapid Boiling of Thin Water Films on Cone-Shaped Nanostructure Surfaces, T Fu and YJ Mao and Y Tang and YW Zhang and W Yuan, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 19, 17-30 (2015). (DOI: 10.1080/15567265.2014.991480) (abstract)
The ultra-small strongest grain size in nanocrystalline Ni nanowires, R Cao and C Deng, SCRIPTA MATERIALIA, 94, 9-12 (2015). (DOI: 10.1016/j.scriptamat.2014.09.002) (abstract)
The tensile and shear failure behavior dependence on chain length and temperature in amorphous polymers, JH Zhao and LX Lu and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 96, 567-572 (2015). (DOI: 10.1016/j.commatsci.2014.03.071) (abstract)
Continuum modeling of the cohesive energy for the interfaces between films, spheres, coats and substrates, JH Zhao and LX Lu and ZL Zhang and WL Guo and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 96, 432-438 (2015). (DOI: 10.1016/j.commatsci.2014.06.050) (abstract)
Molecular dynamics simulations of proton transverse relaxation times in suspensions of magnetic nanoparticles, T Panczyk and L Konczak and S Zapotoczny and P Szabelski and M Nowakowska, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 437, 187-196 (2015). (DOI: 10.1016/j.jcis.2014.08.066) (abstract)
The theoretical investigation of the beta-crystobalite structure under the effect of electric field, HR Li and DH Ren and XL Cheng, COMPUTATIONAL MATERIALS SCIENCE, 96, 306-311 (2015). (DOI: 10.1016/j.commatsci.2014.09.041) (abstract)
Formation of carbon nanoscrolls from graphene nanoribbons: A molecular dynamics study, Y Wang and HF Zhan and C Yang and Y Xiang and YY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 96, 300-305 (2015). (DOI: 10.1016/j.commatsci.2014.09.039) (abstract)
Extracting continuum-like deformation and stress from molecular dynamics simulations, LL Zhang and J Jasa and G Gazonas and A Jerusalem and M Negahban, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 283, 1010-1031 (2015). (DOI: 10.1016/j.cma.2014.10.018) (abstract)
Mechanical behavior of interlayer-bonded nanostructures obtained from bilayer graphene, AR Muniz and AS Machado and D Maroudas, CARBON, 81, 663-677 (2015). (DOI: 10.1016/j.carbon.2014.10.003) (abstract)
Prediction of solvent-induced morphological changes of polyelectrolyte diblock copolymer micelles, NK Li and WH Fuss and L Tang and RP Gu and A Chilkoti and S Zauscher and YG Yingling, SOFT MATTER, 11, 8236-8245 (2015). (DOI: 10.1039/c5sm01742d) (abstract)
Spatial correlations of elementary relaxation events in glass-forming liquids, R Pastore and A Coniglio and MP Ciamarra, SOFT MATTER, 11, 7214-7218 (2015). (DOI: 10.1039/c5sm01510c) (abstract)
A molecular dynamics study of bond exchange reactions in covalent adaptable networks, H Yang and K Yu and XM Mu and XH Shi and YJ Wei and YF Guo and HJ Qi, SOFT MATTER, 11, 6305-6317 (2015). (DOI: 10.1039/c5sm00942a) (abstract)
Segregated structures of ring polymer melts near the surface: a molecular dynamics simulation study, E Lee and Y Jung, SOFT MATTER, 11, 6018-6028 (2015). (DOI: 10.1039/c5sm01097g) (abstract)
Polyelectrolyte brushes in external fields: molecular dynamics simulations and mean-field theory, H Merlitz and CW Li and CX Wu and JU Sommer, SOFT MATTER, 11, 5688-5696 (2015). (DOI: 10.1039/c5sm01275a) (abstract)
Rouse mode analysis of chain relaxation in polymer nanocomposites, JT Kalathi and SK Kumar and M Rubinstein and GS Grest, SOFT MATTER, 11, 4123-4132 (2015). (DOI: 10.1039/c5sm00754b) (abstract)
Friction between ring polymer brushes, A Erbas and J Paturej, SOFT MATTER, 11, 3139-3148 (2015). (DOI: 10.1039/c4sm02818j) (abstract)
Atomistic simulation for coil-to-globule transition of poly(2-dimethylaminoethyl methacrylate), SH Min and SK Kwak and BS Kim, SOFT MATTER, 11, 2423-2433 (2015). (DOI: 10.1039/c4sm02242d) (abstract)
Asymmetric surface effect on the configuration of bilayer Si/SiGe nanosprings, S Kim and W Kim and H Chung and M Cho, RSC ADVANCES, 5, 96387-96391 (2015). (DOI: 10.1039/c5ra18791e) (abstract)
A molecular dynamics study on thermal and mechanical properties of graphene-paraffin nanocomposites, Y Wang and CH Yang and Y Cheng and YY Zhang, RSC ADVANCES, 5, 82638-82644 (2015). (DOI: 10.1039/c5ra12028d) (abstract)
Thermal decomposition and desorption of PFPE Zdol on a DLC substrate using quartic bond interaction potential, SKD Nath, RSC ADVANCES, 5, 69651-69659 (2015). (DOI: 10.1039/c5ra07905e) (abstract)
Drug-tubulin interactions interrogated by transient absorption spectroscopy, F Bosca and G Sastre and JM Andreu and D Jornet and R Tormos and MA Miranda, RSC ADVANCES, 5, 49451-49458 (2015). (DOI: 10.1039/c5ra05636e) (abstract)
Reactive molecular dynamics simulation of the pyrolysis and combustion of benzene: ultrahigh temperature and oxygen-induced enhancement of initiation pathways and their effect on carbon black generation, XN Dong and X Fan and YD Fan and YS Wen, RSC ADVANCES, 5, 43695-43704 (2015). (DOI: 10.1039/c5ra02247a) (abstract)
Thermal transport in a graphene-MoS2 bilayer heterostructure: a molecular dynamics study, B Liu and FM Meng and CD Reddy and JA Baimova and N Srikanth and SV Dmitriev and K Zhou, RSC ADVANCES, 5, 29193-29200 (2015). (DOI: 10.1039/c4ra16891g) (abstract)
Free-Energy Calculations with Metadynamics: Theory and Practice, G Bussi and D Branduardi, REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 28, 28, 1-49 (2015). (abstract)
Block copolymer-nanoparticle hybrid self-assembly Preface, TN Hoheisel and K Hur and UB Wiesner, PROGRESS IN POLYMER SCIENCE, 40, 3-32 (2015). (DOI: 10.1016/j.progpolymsci.2014.10.002) (abstract)
Towards a predictive model for polycyclic aromatic hydrocarbon dimerization propensity, JS Lowe and JYW Lai and P Elvati and A Violi, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 35, 1827-1832 (2015). (DOI: 10.1016/j.proci.2014.06.142) (abstract)
Defect chemistry and lithium transport in Li3OCl anti-perovskite superionic conductors, ZH Lu and C Chen and ZM Baiyee and X Chen and CM Niu and F Ciucci, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 32547-32555 (2015). (DOI: 10.1039/c5cp05722a) (abstract)
Structural instability and mechanical properties of MoS2 toroidal nanostructures, JY Wu and GS Nie and J Xu and JY He and QC Xu and ZL Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 32425-32435 (2015). (DOI: 10.1039/c5cp05435d) (abstract)
On the origin of preferred bicarbonate production from carbon dioxide (CO2) capture in aqueous 2-amino-2-methyl-1-propanol (AMP), HM Stowe and L Vilciauskas and E Paek and GS Hwang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 29184-29192 (2015). (DOI: 10.1039/c5cp04876a) (abstract)
Effects of the amino acid sequence on thermal conduction through beta- sheet crystals of natural silk protein, L Zhang and ZT Bai and H Ban and L Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 29007-29013 (2015). (DOI: 10.1039/c5cp04621a) (abstract)
The atomic-scale nucleation mechanism of NiTi metallic glasses upon isothermal annealing studied via molecular dynamics simulations, Y Li and JH Li and BX Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 27127-27135 (2015). (DOI: 10.1039/c5cp04040j) (abstract)
Ion-specific adsorption and electroosmosis in charged amorphous porous silica, R Hartkamp and B Siboulet and JF Dufreche and B Coasne, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 24683-24695 (2015). (DOI: 10.1039/c5cp03818a) (abstract)
Unraveling the effect of La A-site substitution on oxygen ion diffusion and oxygen catalysis in perovskite BaFeO3 by data-mining molecular dynamics and density functional theory, C Chen and ZM Baiyee and F Ciucci, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 24011-24019 (2015). (DOI: 10.1039/c5cp03973h) (abstract)
Interfacial structure and wetting properties of water droplets on graphene under a static electric field, HR Ren and LN Zhang and XY Li and YF Li and WK Wu and H Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 23460-23467 (2015). (DOI: 10.1039/c5cp04205d) (abstract)
Molecular dynamics simulation of the conductivity mechanism of nanorod filled polymer nanocomposites, YY Gao and DP Cao and J Liu and JX Shen and YP Wu and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 22959-22968 (2015). (DOI: 10.1039/c5cp01953b) (abstract)
Molecular features contributing to the lower viscosity of phosphonium ionic liquids compared to their ammonium analogues, LK Scarbath-Evers and PA Hunt and B Kirchner and DR MacFarlane and S Zahn, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 20205-20216 (2015). (DOI: 10.1039/c5cp00340g) (abstract)
Segregation of ions at the interface: molecular dynamics studies of the bulk and liquid-vapor interface structure of equimolar binary mixtures of ionic liquids, S Palchowdhury and BL Bhargava, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 19919-19928 (2015). (DOI: 10.1039/c5cp02932e) (abstract)
Nanoscale crosslinking in thermoset polymers: a molecular dynamics study, JT Kang and CG Wang and DF Li and G He and HF Tan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 16519-16524 (2015). (DOI: 10.1039/c5cp01984b) (abstract)
Heat conduction in double-walled carbon nanotubes with intertube additional carbon atoms, L Cui and YH Feng and P Tan and XX Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 16476-16482 (2015). (DOI: 10.1039/c5cp01771h) (abstract)
Cluster evolution during the early stages of heating explosives and its relationship to sensitivity: a comparative study of TATB, beta-HMX and PETN by molecular reactive force field simulations, YS Wen and CY Zhang and XG Xue and XP Long, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 12013-12022 (2015). (DOI: 10.1039/c5cp00006h) (abstract)
Representing the potential-energy surface of protonated water clusters by high-dimensional neural network potentials, SK Natarajan and T Morawietz and J Behler, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 8356-8371 (2015). (DOI: 10.1039/c4cp04751f) (abstract)
A molecular dynamics study of oxygen ion diffusion in A-site ordered perovskite PrBaCo2O5.5: data mining the oxygen trajectories, C Chen and DJ Chen and F Ciucci, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 7831-7837 (2015). (DOI: 10.1039/c4cp05847j) (abstract)
Molecular dynamics simulations of the structural, mechanical and visco- elastic properties of polymer nanocomposites filled with grafted nanoparticles, JX Shen and J Liu and HD Li and YY Gao and XL Li and YP Wu and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 7196-7207 (2015). (DOI: 10.1039/c4cp05520a) (abstract)
Thickness-dependent structural arrangement in nano-confined imidazolium-based ionic liquid films, M Rouha and PT Cummings, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 4152-4159 (2015). (DOI: 10.1039/c4cp05138f) (abstract)
ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials, MM Islam and A Ostadhossein and O Borodin and AT Yeates and WW Tipton and RG Hennig and N Kumar and ACT van Duin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 3383-3393 (2015). (DOI: 10.1039/c4cp04532g) (abstract)
Reaction mechanisms of aqueous monoethanolamine with carbon dioxide: a combined quantum chemical and molecular dynamics study, GS Hwang and HM Stowe and E Paek and D Manogaran, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 831-839 (2015). (DOI: 10.1039/c4cp04518a) (abstract)
Topological constraints strongly affect chromatin reconstitution in silico, CA Brackley and J Allan and D Keszenman-Pereyra and D Marenduzzo, NUCLEIC ACIDS RESEARCH, 43, 63-73 (2015). (DOI: 10.1093/nar/gku1085) (abstract)
Hybridizing wood cellulose and graphene oxide toward high-performance fibers, YY Li and HL Zhu and SZ Zhu and JY Wan and Z Liu and O Vaaland and S Lacey and ZQ Fang and HQ Dai and T Li and LB Hu, NPG ASIA MATERIALS, 7, e150 (2015). (DOI: 10.1038/am.2014.111) (abstract)
Recoverable plasticity in penta-twinned metallic nanowires governed by dislocation nucleation and retraction, QQ Qin and S Yin and GM Cheng and XY Li and TH Chang and G Richter and Y Zhu and HJ Gao, NATURE COMMUNICATIONS, 6, 5983 (2015). (DOI: 10.1038/ncomms6983) (abstract)
Thermal conductivity of a two-dimensional phosphorene sheet: a comparative study with graphene, Y Hong and JC Zhang and XP Huang and XC Zeng, NANOSCALE, 7, 18716-18724 (2015). (DOI: 10.1039/c5nr03577e) (abstract)
Strong and superplastic nanoglass, ZD Sha and PS Branicio and QX Pei and ZS Liu and HP Lee and TE Tay and TJ Wang, NANOSCALE, 7, 17404-17409 (2015). (DOI: 10.1039/c5nr04740d) (abstract)
Nanoindentation cannot accurately predict the tensile strength of graphene or other 2D materials, J Han and NM Pugno and S Ryu, NANOSCALE, 7, 15672-15679 (2015). (DOI: 10.1039/c5nr04134a) (abstract)
Conductance signatures of electron confinement induced by strained nanobubbles in graphene, DA Bahamon and ZA Qi and HS Park and VM Pereira and DK Campbell, NANOSCALE, 7, 15300-15309 (2015). (DOI: 10.1039/c5nr03393d) (abstract)
Coarse-grained modeling of vesicle responses to active rotational nanoparticles, LY Zhang and XQ Wang, NANOSCALE, 7, 13458-13467 (2015). (DOI: 10.1039/c5nr01652e) (abstract)
Atomic-scale dynamics of triangular hole growth in monolayer hexagonal boron nitride under electron irradiation, GH Ryu and HJ Park and J Ryou and J Park and J Lee and G Kim and HS Shin and CW Bielawski and RS Ruoff and S Hong and Z Lee, NANOSCALE, 7, 10600-10605 (2015). (DOI: 10.1039/c5nr01473e) (abstract)
Tuning thermal contact conductance at graphene-copper interface via surface nanoengineering, Y Hong and L Li and XC Zeng and JC Zhang, NANOSCALE, 7, 6286-6294 (2015). (DOI: 10.1039/c5nr00564g) (abstract)
Bilateral substrate effect on the thermal conductivity of two- dimensional silicon, XL Zhang and H Bao and M Hu, NANOSCALE, 7, 6014-6022 (2015). (DOI: 10.1039/c4nr06523a) (abstract)
Statics and dynamics of electrowetting on pillar-arrayed surfaces at the nanoscale, QZ Yuan and YP Zhao, NANOSCALE, 7, 2561-2567 (2015). (DOI: 10.1039/c4nr06759b) (abstract)
Adsorbate-Induced Curvature and Stiffening of Graphene, SA Svatek and OR Scott and JPH Rivett and K Wright and M Baldoni and E Bichoutskaia and T Taniguchi and K Watanabe and AJ Marsden and NR Wilson and PH Beton, NANO LETTERS, 15, 159-164 (2015). (DOI: 10.1021/nl503308c) (abstract)
Direct Calculation of Concentration-Dependent Activity Coefficient of UCl3 in Molten LiCl-KCl, WT Zhou and JS Zhang, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 162, E199-E204 (2015). (DOI: 10.1149/2.1151509jes) (abstract)
Length-dependent segregation in crystallization of n-alkanes: MD simulations, CF Luo and JU Sommer and E Schreiner and IG Castro and J Tinsley and H Weiss, JOURNAL OF NON-CRYSTALLINE SOLIDS, 407, 206-212 (2015). (DOI: 10.1016/j.jnoncrysol.2014.07.038) (abstract)
Atomic Structure and Energy Distribution of Collapsed Carbon Nanotubes of Different Chiralities, JA Baimova and Q Fan and LC Zeng and ZG Wang and SV Dmitriev and XQ Feng and K Zhou, JOURNAL OF NANOMATERIALS, 2015, 186231 (2015). (DOI: 10.1155/2015/186231) (abstract)
Effect of Co Distribution on Plastic Deformation of Nanocrystalline Al-10.2 at.% Co Alloy, RI Babicheva and SV Dmitriev and Y Zhang and SW Kok and K Zhou, JOURNAL OF NANOMATERIALS, 2015, 231848 (2015). (DOI: 10.1155/2015/231848) (abstract)
Molecular dynamics simulation of melting and crystallization processes of polyethylene clusters confined in armchair single-walled carbon nanotubes, Z Zhou and JJ Wang and XL Zhu and XH Lu and WW Guan and YC Yang, JOURNAL OF MOLECULAR MODELING, 21, 9 (2015). (DOI: 10.1007/s00894-014-2564-2) (abstract)
Crystal structure and thermoelectric properties of Sr-Mo substituted CaMnO3: a combined experimental and computational study, D Srivastava and F Azough and R Freer and E Combe and R Funahashi and DM Kepaptsoglou and QM Ramasse and M Molinari and SR Yeandel and JD Barand and SC Parker, JOURNAL OF MATERIALS CHEMISTRY C, 3, 12245-12259 (2015). (DOI: 10.1039/c5tc02318a) (abstract)
Accurate Multiple Time Step in Biased Molecular Simulations, MJ Ferrarotti and S Bottaro and A Perez-Villa and G Bussi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 139-146 (2015). (DOI: 10.1021/ct5007086) (abstract)
Intrinsic nano-ductility of glasses: the critical role of composition, B Wang and YT Yu and YJ Lee and M Bauchy, FRONTIERS IN MATERIALS, 2, 11 (2015). (DOI: 10.3389/fmats.2015.00011) (abstract)
Atomistic model of metal nanocrystals with line defects: contribution to diffraction line profile, A Leonardi and P Scardi, FRONTIERS IN MATERIALS, 2, 37 (2015). (DOI: 10.3389/fmats.2014.00037) (abstract)
Molecular dynamics study on the distributed plasticity of penta-twinned silver nanowires, S Lee and S Ryu, FRONTIERS IN MATERIALS, 2, 56 (2015). (DOI: 10.3389/fmats.2015.00056) (abstract)
Molecular Modeling of the Volumetric and Thermodynamic Properties of Kerogen: Influence of Organic Type and Maturity, P Ungerer and J Collell and M Yiannourakou, ENERGY & FUELS, 29, 91-105 (2015). (DOI: 10.1021/ef502154k) (abstract)
Molecular modeling of (10(1)over-bar0) and (000(1)over-bar) zinc oxide surface growth from solution: islands, ridges and growth-controlling additives, T Milek and D Zahn, CRYSTENGCOMM, 17, 6890-6894 (2015). (DOI: 10.1039/c5ce00358j) (abstract)
Structure of boron nitride nanotubes, YS Buranova and BA Kulnitskiy and IA Perezhogin and VD Blank, CRYSTALLOGRAPHY REPORTS, 60, 90-94 (2015). (DOI: 10.1134/S1063774514060054) (abstract)
The atomistic origin of the extraordinary oxygen reduction activity of Pt3Ni7 fuel cell catalysts, A Fortunelli and WA Goddard and L Sementa and G Barcaro and FR Negreiros and A Jaramillo-Botero, CHEMICAL SCIENCE, 6, 3915-3925 (2015). (DOI: 10.1039/c5sc00840a) (abstract)
Molecular mapping of poly(methyl methacrylate) super-helix stereocomplexes, AJ Christofferson and G Yiapanis and JM Ren and GG Qiao and K Satoh and M Kamigaito and I Yarovsky, CHEMICAL SCIENCE, 6, 1370-1378 (2015). (DOI: 10.1039/c4sc02971b) (abstract)
Two-dimensional covalent triazine framework as an ultrathin-film nanoporous membrane for desalination, LC Lin and JW Choi and JC Grossman, CHEMICAL COMMUNICATIONS, 51, 14921-14924 (2015). (DOI: 10.1039/c5cc05969k) (abstract)
Molecular simulation of graphene growth by chemical deposition on nickel using polycyclic aromatic hydrocarbons, YJ Lu and XN Yang, CARBON, 81, 564-573 (2015). (DOI: 10.1016/j.carbon.2014.09.091) (abstract)
Subsurface damage mechanism of high speed grinding process in single crystal silicon revealed by atomistic simulations, J Li and QH Fang and LC Zhang and YW Liu, APPLIED SURFACE SCIENCE, 324, 464-474 (2015). (DOI: 10.1016/j.apsusc.2014.10.149) (abstract)
Minimal graphene thickness for wear protection of diamond, MM van Wijk and A Fasolino, AIP ADVANCES, 5, 017117 (2015). (DOI: 10.1063/1.4905942) (abstract)
Uniaxial stress-driven coupled grain boundary motion in hexagonal close-packed metals: A molecular dynamics study, HX Zong and XD Ding and T Lookman and J Li and J Sun, ACTA MATERIALIA, 82, 295-303 (2015). (DOI: 10.1016/j.actamat.2014.09.010) (abstract)
Structure, dynamics and thermodynamics of single-file water under confinement: effects of polarizability of water molecules, H Kumar and C Dasgupta and PK Maiti, RSC ADVANCES, 5, 1893-1901 (2015). (DOI: 10.1039/c4ra08730e) (abstract)
Structure, stability and elasticity of DNA nanotubes, H Joshi and A Dwaraknath and PK Maiti, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 1424-1434 (2015). (DOI: 10.1039/c4cp04547e) (abstract)
Assessing the role of mini-applications in predicting key performance characteristics of scientific and engineering applications, RF Barrett and PS Crozier and DW Doerfler and MA Heroux and PT Lin and HK Thornquist and TG Trucano and CT Vaughan, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 75, 107-122 (2015). (DOI: 10.1016/j.jpdc.2014.09.006) (abstract)
Magnesium interatomic potential for simulating plasticity and fracture phenomena, Z Wu and MF Francis and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 015004 (2015). (DOI: 10.1088/0965-0393/23/1/015004) (abstract)
A modified embedded atom method potential for the titanium-oxygen system, WJ Joost and S Ankem and MM Kuklja, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 015006 (2015). (DOI: 10.1088/0965-0393/23/1/015006) (abstract)
Cooling rate effects on structure of amorphous graphene, VV Hoang, PHYSICA B-CONDENSED MATTER, 456, 50-56 (2015). (DOI: 10.1016/j.physb.2014.08.020) (abstract)
Molecular dynamics simulations of the adsorption of polymer chains on graphyne and its family, S Mehran and S Rouhi and K Salmalian, PHYSICA B-CONDENSED MATTER, 456, 41-49 (2015). (DOI: 10.1016/j.physb.2014.08.017) (abstract)
Receptor-mediated membrane adhesion of lipid-polymer hybrid (LPH) nanoparticles studied by dissipative particle dynamics simulations, ZL Li and AA Gorfe, NANOSCALE, 7, 814-824 (2015). (DOI: 10.1039/c4nr04834b) (abstract)
Elastic models of the glass transition applied to a liquid with density anomalies, MP Ciamarra and P Sollich, JOURNAL OF NON-CRYSTALLINE SOLIDS, 407, 23-28 (2015). (DOI: 10.1016/j.jnoncrysol.2014.08.019) (abstract)
Hierarchical Bridging Between Ab Initio and Atomistic Level Computations: Calibrating the Modified Embedded Atom Method (MEAM) Potential (Part A), MF Horstemeyer and JM Hughes and N Sukhija and WB Lawrimore and S Kim and R Carino and MI Baskes, JOM, 67, 143-147 (2015). (DOI: 10.1007/s11837-014-1244-0) (abstract)
Tensile fracture of metallic glasses via shear band cavitation, J Luo and YF Shi, ACTA MATERIALIA, 82, 483-490 (2015). (DOI: 10.1016/j.actamat.2014.09.008) (abstract)
Atomistic simulation and virtual diffraction characterization of homophase and heterophase alumina interfaces, SP Coleman and DE Spearot, ACTA MATERIALIA, 82, 403-413 (2015). (DOI: 10.1016/j.actamat.2014.09.019) (abstract)
The as-deposited structure of co-sputtered Cu-Ta alloys, studied by X-ray diffraction and molecular dynamics simulations, CM Muller and S Parviainen and F Djurabekova and K Nordlund and R Spolenak, ACTA MATERIALIA, 82, 51-63 (2015). (DOI: 10.1016/j.actamat.2014.08.066) (abstract)
Interplay between quantum interference and conformational fluctuations in single-molecule break junctions, M Berritta and DZ Manrique and CJ Lambert, NANOSCALE, 7, 1096-1101 (2015). (DOI: 10.1039/c4nr05316h) (abstract)
Highly Viscous Antibody Solutions Are a Consequence of Network Formation Caused by Domain-Domain Electrostatic Complementarities: Insights from Coarse-Grained Simulations, PM Buck and A Chaudhri and S Kumar and SK Singh, MOLECULAR PHARMACEUTICS, 12, 127-139 (2015). (DOI: 10.1021/mp500485w) (abstract)
Coupling the finite element method and molecular dynamics in the framework of the heterogeneous multiscale method for quasi-static isothermal problems, MH Ulz, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 74, 1-18 (2015). (DOI: 10.1016/j.jmps.2014.10.002) (abstract)
Sputtering of a metal nanofoam by Au ions, C Anders and EM Bringa and HM Urbassek, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 342, 234-239 (2015). (DOI: 10.1016/j.nimb.2014.10.005) (abstract)
Build-up and two-step relaxation of internal stress in jammed suspensions, L Mohan and M Cloitre and RT Bonnecaze, JOURNAL OF RHEOLOGY, 59, 63-84 (2015). (DOI: 10.1122/1.4901750) (abstract)
Atomistic modeling of crystal structure of Ca1.67SiHx, G Kovacevic and B Persson and L Nicoleau and A Nonat and V Veryazov, CEMENT AND CONCRETE RESEARCH, 67, 197-203 (2015). (DOI: 10.1016/j.cemconres.2014.09.003) (abstract)
Structural analysis of in silico mutant experiments of human inner- kinetochore structure, R Henze and J Huwald and N Mostajo and P Dittrich and B Ibrahim, BIOSYSTEMS, 127, 47-59 (2015). (DOI: 10.1016/j.biosystems.2014.11.004) (abstract)
Voronoi dipole moments for the simulation of bulk phase vibrational spectra, M Thomas and M Brehm and B Kirchner, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 3207-3213 (2015). (DOI: 10.1039/c4cp05272b) (abstract)
Creep-Fatigue Relationship in Polymer: Molecular Dynamics Simulations Approach, IH Sahputra and AT Echtermeyer, MACROMOLECULAR THEORY AND SIMULATIONS, 24, 65-73 (2015). (DOI: 10.1002/mats.201400041) (abstract)
An Implicit Solvent Ionic Strength (ISIS) Method to Model Polyelectrolyte Systems with Dissipative Particle Dynamics, NK Li and WH Fuss and YG Yingling, MACROMOLECULAR THEORY AND SIMULATIONS, 24, 7-12 (2015). (DOI: 10.1002/mats.201400043) (abstract)
Protein structure prediction provides comparable performance to crystallographic structures in docking-based virtual screening, HY Du and JR Brender and J Zhang and Y Zhang, METHODS, 71, 77-84 (2015). (DOI: 10.1016/j.ymeth.2014.08.017) (abstract)
Confinement without boundaries: anisotropic diffusion on the surface of a cylinder, R Kusters and S Paquay and C Storm, SOFT MATTER, 11, 1054-1057 (2015). (DOI: 10.1039/c4sm02112f) (abstract)
Molecular dynamics simulation of deformation accumulation in repeated nanometric cutting on single-crystal copper, L Zhang and HW Zhao and L Dai and YH Yang and XC Du and PY Tang and L Zhang, RSC ADVANCES, 5, 12678-12685 (2015). (DOI: 10.1039/c4ra12317d) (abstract)
Atomistic simulations of ammonium-based protic ionic liquids: steric effects on structure, low frequency vibrational modes and electrical conductivity, AP Sunda and A Monda and S Balasubramanian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 4625-4633 (2015). (DOI: 10.1039/c4cp05353b) (abstract)
Hidden topological order and its correlation with glass-forming ability in metallic glasses, ZW Wu and MZ Li and WH Wang and KX Liu, NATURE COMMUNICATIONS, 6, 6035 (2015). (DOI: 10.1038/ncomms7035) (abstract)
Nanoparticle-tuned spreading behavior of nanofluid droplets on the solid substrate, YQ Li and FC Wang and H Liu and HA Wu, MICROFLUIDICS AND NANOFLUIDICS, 18, 111-120 (2015). (DOI: 10.1007/s10404-014-1422-y) (abstract)
Size Control Mechanism for Bio-Nanoparticle Fabricated by Electrospray Deposition, BB Wang and XD Wang and TH Wang and DJ Lee, DRYING TECHNOLOGY, 33, 406-413 (2015). (DOI: 10.1080/07373937.2014.970258) (abstract)
Elastic properties and buckling behavior of single-walled carbon nanotubes functionalized with diethyltoluenediamines using molecular dynamics simulations, R Ansari and S Ajori and S Rouhi, SUPERLATTICES AND MICROSTRUCTURES, 77, 54-63 (2015). (DOI: 10.1016/j.spmi.2014.11.002) (abstract)
Structure evolution of nanoparticulate Fe2O3, A Erlebach and HD Kurland and J Grabow and FA Muller and M Sierka, NANOSCALE, 7, 2960-2969 (2015). (DOI: 10.1039/c4nr06989g) (abstract)
Control of nanoparticle formation using the constrained dewetting of polymer brushes, T Lee and SC Hendy and C Neto, NANOSCALE, 7, 2894-2899 (2015). (DOI: 10.1039/c4nr07412b) (abstract)
Defect-Detriment to Graphene Strength Is Concealed by Local Probe: The Topological and Geometrical Effects, ZG Song and VI Artyukhov and J Wu and BI Yakobson and ZP Xu, ACS NANO, 9, 401-408 (2015). (DOI: 10.1021/nn505510r) (abstract)
Mechanisms of hydrogen bond formation between ionic liquids and cellulose and the influence of water content, BD Rabideau and AE Ismail, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 5767-5775 (2015). (DOI: 10.1039/c4cp04060k) (abstract)
The structures of hexadecylamine films adsorbed on iron-oxide surfaces in dodecane and hexadecane, M Doig and PJ Camp, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 5248-5255 (2015). (DOI: 10.1039/c4cp05837b) (abstract)
Atomistic simulation of the process of defect formation in uranium dioxide during fission fragments flying through, SV Starikov, HIGH TEMPERATURE, 53, 55-61 (2015). (DOI: 10.1134/S0018151X1404021X) (abstract)
Water confined in self-assembled ionic surfactant nano-structures, S Hanot and S Lyonnard and S Mossa, SOFT MATTER, 11, 2469-2478 (2015). (DOI: 10.1039/c5sm00179j) (abstract)
Monte Carlo simulation and SAFT modeling study of the solvation thermodynamics of dimethylformamide, dimethylsulfoxide, ethanol and 1-propanol in the ionic liquid trimethylbutylammonium bis(trifluoromethylsulfonyl)imide, A Vahid and EJ Maginn, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 7449-7462 (2015). (DOI: 10.1039/c4cp05961a) (abstract)
On the crumpling of polycrystalline graphene by molecular dynamics simulation, M Becton and LY Zhang and XQ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 6297-6304 (2015). (DOI: 10.1039/c4cp05813e) (abstract)
Dislocation nucleation and motion in metals and alloys at high-rate deformation: Molecular dynamic simulation, AY Kuksin and AV Yanilkin, MECHANICS OF SOLIDS, 50, 44-51 (2015). (DOI: 10.3103/S0025654415010057) (abstract)
Investigation of Zr and Si diffusion behaviors during reactive diffusion - a molecular dynamics study, HL Chen and SP Ju and TY Wu and JY Hsieh and SH Liu, RSC ADVANCES, 5, 26316-26320 (2015). (DOI: 10.1039/c4ra16962j) (abstract)
Liquid phase exfoliation and crumpling of inorganic nanosheets, R Bari and D Parviz and F Khabaz and CD Klaassen and SD Metzler and MJ Hansen and R Khare and MJ Green, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 9383-9393 (2015). (DOI: 10.1039/c5cp00294j) (abstract)
Hierarchical multi-scale simulations of adhesion at polymer-metal interfaces: dry and wet conditions, G Kacar and EAJF Peters and LGJ van der Ven and G de With, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 8935-8944 (2015). (DOI: 10.1039/c5cp00343a) (abstract)
Ultra-small rhenium clusters supported on graphene, O Miramontes and F Bonafe and U Santiago and E Larios-Rodriguez and JJ Velazquez-Salazar and MM Mariscal and MJ Yacaman, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 7898-7906 (2015). (DOI: 10.1039/c4cp05660d) (abstract)
Mesoscale mechanics of twisting carbon nanotube yarns, R Mirzaeifar and Z Qin and MJ Buehler, NANOSCALE, 7, 5435-5445 (2015). (DOI: 10.1039/c4nr06669c) (abstract)
Mechanical Behavior of Nanoscale Multi layer Metallic Composites- Dynamic Crack Propagation in Nanoscale Ni-Al Bilayer Composite, R Mohan and Y Purohit and A Kelkar, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 12, 60-69 (2015). (DOI: 10.1166/jctn.2015.3698) (abstract)
Deformation of Ultra-Thin Diamond-Like Carbon Coatings Under Combined Loading on a Magnetic Recording Head, MR Price and A Ovcharenko and R Thangaraj and B Raeymaekers, TRIBOLOGY LETTERS, 57, 3 (2015). (DOI: 10.1007/s11249-014-0449-2) (abstract)
Transformation of truncated gold octahedrons into triangular nanoprisms through the heterogeneous nucleation of silver, KD Gilroy and A Sundar and M Hajfathalian and A Yaghoubzade and T Tan and D Sil and E Borguet and RA Hughes and S Neretina, NANOSCALE, 7, 6827-6835 (2015). (DOI: 10.1039/c5nr00151j) (abstract)
The Effect of the Molecular Mass on the Sputtering of Si, SiC, Ge, and GaAs by Electrosprayed Nanodroplets at Impact Velocities up to 17 km/s, R Borrajo-Pelaez and F Saiz and M Gamero-Castano, AEROSOL SCIENCE AND TECHNOLOGY, 49, 256-266 (2015). (DOI: 10.1080/02786826.2015.1023890) (abstract)
Design of PAMAM-COO dendron-grafted surfaces to promote Pb(II) ion adsorption, L Chong and M Dutt, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 10615-10623 (2015). (DOI: 10.1039/c5cp00309a) (abstract)
The shear response of copper bicrystals with Sigma 11 symmetric and asymmetric tilt grain boundaries by molecular dynamics simulation, L Zhang and C Lu and K Tieu and X Zhao and LQ Pei, NANOSCALE, 7, 7224-7233 (2015). (DOI: 10.1039/c4nr07496c) (abstract)
The unexpected non-monotonic inter-layer bonding dependence of the thermal conductivity of bilayered boron nitride, YF Gao and XL Zhang and YH Jing and M Hu, NANOSCALE, 7, 7143-7150 (2015). (DOI: 10.1039/c4nr07359b) (abstract)
Tunable transition from hydration to monomer-supported lubrication in zwitterionic monolayers revealed by molecular dynamics simulation, C Klein and CR Iacovella and C McCabe and PT Cummings, SOFT MATTER, 11, 3340-3346 (2015). (DOI: 10.1039/c4sm02883j) (abstract)
Viscoelasticity and Failure of Collagen Nanofibrils: 3D Coarse-Grained Simulation Studies, A Mlyniec and L Mazur and KA Tomaszewski and T Uhl, SOFT MATERIALS, 13, 47-58 (2015). (DOI: 10.1080/1539445X.2015.1009549) (abstract)
Size-and phase-dependent structure of copper(II) oxide nanoparticles, A Ahmed and P Elvati and A Violi, RSC ADVANCES, 5, 35033-35041 (2015). (DOI: 10.1039/c5ra04276c) (abstract)
Mechanical properties and thermal stability of ultrathin molybdenum nanowires, KH Lin and BY Liao and SP Ju and JS Lin and JY Hsieh, RSC ADVANCES, 5, 31231-31237 (2015). (DOI: 10.1039/c5ra01359c) (abstract)
Effect of spacer chain length on the liquid structure of aqueous dicationic ionic liquid solutions: molecular dynamics studies, S Palchowdhury and BL Bhargava, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 11627-11637 (2015). (DOI: 10.1039/c5cp00873e) (abstract)
Imaging the C black formation by acetylene pyrolysis with molecular reactive force field simulations, CY Zhang and C Zhang and Y Ma and XG Xue, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 11469-11480 (2015). (DOI: 10.1039/c5cp00926j) (abstract)
Coalescence of water films on carbon-based substrates: the role of the interfacial properties and anisotropic surface topography, HR Ren and XY Li and H Li and LN Zhang and WK Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 11284-11291 (2015). (DOI: 10.1039/c4cp06081d) (abstract)
ON THE INCREASED HEAT CONDUCTION AND CHANGED FLOW BOUNDARY-LAYER OF NANOFLUIDS BY MOLECULAR DYNAMICS SIMULATION, W Cui and Z Shen and J Yang and S Wu, DIGEST JOURNAL OF NANOMATERIALS AND BIOSTRUCTURES, 10, 207-219 (2015). (abstract)
Thermal conductivity and thermal rectification in H-terminated graphene nanoribbons, HB Fan and L Deng and XM Yuan and J Guo and XL Li and P Yang, RSC ADVANCES, 5, 38001-38005 (2015). (DOI: 10.1039/c5ra05154a) (abstract)
Local strain effect on the thermal transport of graphene nanoribbons: a molecular dynamics investigation, LQ Xu and XM Zhang and YP Zheng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 12031-12040 (2015). (DOI: 10.1039/c4cp06014h) (abstract)
Ultrahigh hydrogen storage capacity of novel porous aromatic frameworks, XJ Wu and R Wang and HJ Yang and WX Wang and WQ Cai and QZ Li, JOURNAL OF MATERIALS CHEMISTRY A, 3, 10724-10729 (2015). (DOI: 10.1039/c5ta01290b) (abstract)
Exotic carbon nanostructures obtained through controllable defect engineering, AP Sgouros and G Kalosakas and MM Sigalas and K Papagelis, RSC ADVANCES, 5, 39930-39937 (2015). (DOI: 10.1039/c5ra04831a) (abstract)
Comparative study on confinement effects of graphene and graphene oxide on structure and dynamics of water, M Zokaie and M Foroutan, RSC ADVANCES, 5, 39330-39341 (2015). (DOI: 10.1039/c5ra03575a) (abstract)
Synergy and pinning effects in a monatomic liquid film in confined conditions, WK Wu and LN Zhang and HR Ren and K Zhang and H Li and YZ He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 13380-13386 (2015). (DOI: 10.1039/c5cp00354g) (abstract)
Composition-dependent buckling behaviour of hybrid boron nitride-carbon nanotubes, J Zhang and SA Meguid, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 12796-12803 (2015). (DOI: 10.1039/c5cp00914f) (abstract)
Mechanical stability of zinc oxide nanowires under tensile loading: is wurtzite stable at the nanoscale?, GJ Soldano and FM Zanotto and MM Mariscal, RSC ADVANCES, 5, 43563-43570 (2015). (DOI: 10.1039/c5ra04518e) (abstract)
Structural vs. intrinsic carriers: contrasting effects of cation chemistry and disorder on ionic conductivity in pyrochlores, R Perriot and BP Uberuaga, JOURNAL OF MATERIALS CHEMISTRY A, 3, 11554-11565 (2015). (DOI: 10.1039/c5ta01692d) (abstract)
Carbon nanotube-based super nanotubes: tunable thermal conductivity in three dimensions, HF Zhan and JM Bell and YT Gu, RSC ADVANCES, 5, 48164-48168 (2015). (DOI: 10.1039/c5ra05584a) (abstract)
Structural evolution of a Si melt in nanoscale confined space, LN Zhang and WK Wu and HR Ren and JC Dong and Y Liu and H Li, RSC ADVANCES, 5, 49175-49181 (2015). (DOI: 10.1039/c5ra06748k) (abstract)
Using a functional C-84 monolayer to improve the mechanical properties and alter substrate deformation, WJ Lee and MS Ho and CP Huang and CF Chou and JH Tsai and WS Su, RSC ADVANCES, 5, 47498-47505 (2015). (DOI: 10.1039/c5ra07268a) (abstract)
Structure and segregation of dopant-defect complexes at grain boundaries in nanocrystalline doped ceria, PP Dholabhai and JA Aguiar and LJ Wu and TG Holesinger and T Aoki and RHR Castro and BP Uberuaga, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 15375-15385 (2015). (DOI: 10.1039/c5cp02200b) (abstract)
Microstructural Investigation of CNT-metal Bonding Behavior through Computational Simulations, HD Zhao and JB Liu and XH Song, JOURNAL OF NANO RESEARCH, 33, 118-125 (2015). (DOI: 10.4028/www.scientific.net/JNanoR.33.118) (abstract)
Thermally-induced transition of lamellae orientation in block-copolymer films on 'neutral' nanoparticle-coated substrates, KG Yager and C Forrey and G Singh and SK Satija and KA Page and DL Patton and JF Douglas and RL Jones and A Karim, SOFT MATTER, 11, 5154-5167 (2015). (DOI: 10.1039/c5sm00896d) (abstract)
Effects of thermal noise on the transitional dynamics of an inextensible elastic filament in stagnation flow, MG Deng and L Grinberg and B Caswell and GE Karniadakis, SOFT MATTER, 11, 4962-4972 (2015). (DOI: 10.1039/c4sm02395a) (abstract)
Confronting the complexity of CNT materials, F Vargas-Lara and JF Douglas, SOFT MATTER, 11, 4888-4898 (2015). (DOI: 10.1039/c5sm00912j) (abstract)
Thermostructural behaviour of Ni-Cr materials: modelling of bulk and nanoparticle systems, JM Ortiz-Roldan and AR Ruiz-Salvador and S Calero and F Montero-Chacon and E Garcia-Perez and J Segurado and I Martin- Bragado and S Hamad, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 15912-15920 (2015). (DOI: 10.1039/c5cp01785h) (abstract)
Investigation of the mechanical properties and local structural evolution of Ti60Zr10Ta15Si15 bulk metallic glass during tensile deformation: a molecular dynamics study, HL Chen and SP Ju and TY Wu and SH Liu and HT Chen, RSC ADVANCES, 5, 55383-55395 (2015). (DOI: 10.1039/c5ra03494a) (abstract)
Molecular dynamics study of a CNT-buckyball-enabled energy absorption system, H Chen and LY Zhang and M Becton and H Nie and JB Chen and XQ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 17311-17321 (2015). (DOI: 10.1039/c5cp01969a) (abstract)
Do solid-to-solid polymorphic transitions in DL-norleucine proceed through nucleation?, JA van den Ende and MMH Smets and DT de Jong and SJT Brugman and B Ensing and PT Tinnemans and H Meekes and HM Cuppen, FARADAY DISCUSSIONS, 179, 421-436 (2015). (DOI: 10.1039/c4fd00214h) (abstract)
Engineering thermal rectification in MoS2 nanoribbons: a non- equilibrium molecular dynamics study, LM Sandonas and R Gutierrez and A Dianat and G Cuniberti, RSC ADVANCES, 5, 54345-54351 (2015). (DOI: 10.1039/c5ra05733g) (abstract)
Vision-Augmented Molecular Dynamics Simulation of Nanoindentation, R Al-Sayegh and C Makatsoris, JOURNAL OF NANOMATERIALS, 2015, 857574 (2015). (DOI: 10.1155/2015/857574) (abstract)
Structural stability and polarisation of ionic liquid films on silica surfaces, FF Canova and M Mizukami and T Imamura and K Kurihara and AL Shluger, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 17661-17669 (2015). (DOI: 10.1039/c5cp02299a) (abstract)
Reactive simulation of the chemistry behind the condensed-phase ignition of RDX from hot spots, KL Joshi and S Chaudhuri, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 18790-18801 (2015). (DOI: 10.1039/c5cp00950b) (abstract)
Temperature effects on nanostructure and mechanical properties of single-nanoparticle thick membranes, KM Salerno and GS Grest, FARADAY DISCUSSIONS, 181, 339-354 (2015). (DOI: 10.1039/c4fd00249k) (abstract)
From ribbons to tubules: a computational study of the polymorphism in aggregation of helical filaments, M Gruziel and P Szymczak, SOFT MATTER, 11, 6294-6304 (2015). (DOI: 10.1039/c5sm00652j) (abstract)
Estimation of the free energy of adsorption of a polypeptide on amorphous SiO2 from molecular dynamics simulations and force spectroscopy experiments, RH Meissner and G Wei and LC Ciacchi, SOFT MATTER, 11, 6254-6265 (2015). (DOI: 10.1039/c5sm01444a) (abstract)
Embedded atom model for the liquid U-10Zr alloy based on density functional theory calculations, N Wang and T Jiang and YQ Yang and J Tian and S Hu and SM Peng and LM Yan, RSC ADVANCES, 5, 61495-61501 (2015). (DOI: 10.1039/c5ra07863f) (abstract)
Thermal conductivity of oxidized gamma-graphyne, YY Zhang and QX Pei and M Hu and Z Zong, RSC ADVANCES, 5, 65221-65226 (2015). (DOI: 10.1039/c5ra14337c) (abstract)
Temperature dependent structural, elastic, and polar properties of ferroelectric polyvinylidene fluoride (PVDF) and trifluoroethylene (TrFE) copolymers, FC Sun and AM Dongare and AD Asandei and SP Alpay and S Nakhmanson, JOURNAL OF MATERIALS CHEMISTRY C, 3, 8389-8396 (2015). (DOI: 10.1039/c5tc01224d) (abstract)
Does Hooke's law work in helical nanosprings?, SD Ben and JH Zhao and T Rabczuk, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 20990-20997 (2015). (DOI: 10.1039/c5cp02802g) (abstract)
Theoretical study of the pathway to heterogeneous nucleation of liquid copper on the groove substrate with different wedge angles, XY Zhou and WK Wu and YZ He and YF Li and L Wang and H Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 20658-20666 (2015). (DOI: 10.1039/c5cp02215k) (abstract)
Reactive modeling of the initial stages of alkoxysilane polycondensation: effects of precursor molecule structure and solution composition, JD Deetz and R Faller, SOFT MATTER, 11, 6780-6789 (2015). (DOI: 10.1039/c5sm00964b) (abstract)
Crystal orientation dependence of crack growth and stress evolution in single crystal nickel: a molecular dynamics simulation-based cohesive zone model, Y Qi and WP Wu and YB Chen and MX Chen, RSC ADVANCES, 5, 65942-65948 (2015). (DOI: 10.1039/c5ra06370a) (abstract)
Grain-size dependence of mechanical properties in polycrystalline boron-nitride: a computational study, M Becton and XQ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 21894-21901 (2015). (DOI: 10.1039/c5cp03460d) (abstract)
DISCRETE BREATHERS IN CARBON AND HYDROCARBON NANOSTRUCTURES, JA Baimova and EA Korznikova and IP Lobzenko and SV Dmitriev, REVIEWS ON ADVANCED MATERIALS SCIENCE, 42, 68-82 (2015). (abstract)
Self-propelled worm-like filaments: spontaneous spiral formation, structure, and dynamics, RE Isele-Holder and J Elgeti and G Gompper, SOFT MATTER, 11, 7181-7190 (2015). (DOI: 10.1039/c5sm01683e) (abstract)
Supercoiling transformation of chemical gels, M Asai and T Katashima and T Sakai and M Shibayama, SOFT MATTER, 11, 7101-7108 (2015). (DOI: 10.1039/c5sm01550b) (abstract)
Nanolubrication by ionic liquids: molecular dynamics simulations reveal an anomalous effective rheology, N Voeltzel and A Giuliani and N Fillot and P Vergne and L Joly, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 23226-23235 (2015). (DOI: 10.1039/c5cp03134f) (abstract)
Thin polymer-layer decorated, structure adjustable crystals of nanoparticles, XZ Cao and ZG Duan and JS Wang and W Cui and YS Liu and CX Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 22533-22537 (2015). (DOI: 10.1039/c5cp01924a) (abstract)
Replica exchange reactive molecular dynamics simulations of initial reactions in zeolite synthesis, ZF Jing and L Xin and H Sun, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 25421-25428 (2015). (DOI: 10.1039/c5cp03063c) (abstract)
On the slowdown mechanism of water dynamics around small amphiphiles, WH Brandeburgo and ST van der Post and EJ Meijer and B Ensing, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 24968-24977 (2015). (DOI: 10.1039/c5cp03486h) (abstract)
A polarizable coarse-grained protein model for dissipative particle dynamics, EK Peter and K Lykov and IV Pivkin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 24452-24461 (2015). (DOI: 10.1039/c5cp03479e) (abstract)
Molecular dynamics study of interfacial thermal transport between silicene and substrates, JC Zhang and Y Hong and Z Tong and ZH Xiao and H Bao and YA Yue, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 23704-23710 (2015). (DOI: 10.1039/c5cp03323c) (abstract)
A CONTINUUM MECHANICAL SURROGATE MODEL FOR ATOMIC BEAM STRUCTURES, MG Schmidt and AE Ismail and RA Sauer, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 13, 413-442 (2015). (DOI: 10.1615/IntJMultCompEng.2015013568) (abstract)
An extrapolation-based boundary treatment for using the lattice Boltzmann method to simulate fluid-particle interaction near a wall, CH Lee and ZH Huang and YM Chiew, ENGINEERING APPLICATIONS OF COMPUTATIONAL FLUID MECHANICS, 9, 370-381 (2015). (DOI: 10.1080/19942060.2015.1061554) (abstract)
QUANTIFYING SAMPLING NOISE AND PARAMETRIC UNCERTAINTY IN ATOMISTIC-TO- CONTINUUM SIMULATIONS USING SURROGATE MODELS, M Salloum and K Sargsyan and R Jones and HN Najm and B Debusschere, MULTISCALE MODELING & SIMULATION, 13, 953-976 (2015). (DOI: 10.1137/140989601) (abstract)
Mechanism of water separation from a gaseous mixture via nanoporous graphene using molecular dynamics simulation, M Darvishi and M Foroutan, RSC ADVANCES, 5, 81282-81294 (2015). (DOI: 10.1039/c5ra16452d) (abstract)
Mesoscale Particle-Based Model of Electrophoresis, B Giera and LA Zepeda-Ruiz and AJ Pascall and JD Kuntz and CM Spadaccini and TH Weisgraber, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 162, D3030-D3035 (2015). (DOI: 10.1149/2.0161511jes) (abstract)
Exploring the nature of the liquid-liquid transition in silicon: a non- activated transformation, YJ Lu and XX Zhang and M Chen and JZ Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 27167-27175 (2015). (DOI: 10.1039/c5cp04231c) (abstract)
Surface chemistry of copper metal and copper oxide atomic layer deposition from copper(II) acetylacetonate: a combined first-principles and reactive molecular dynamics study, X Hu and J Schuster and SE Schulz and T Gessner, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 26892-26902 (2015). (DOI: 10.1039/c5cp03707g) (abstract)
Atomistic Modeling of Mechanical Characteristics of CNT-Polyethylene with Interfacial Covalent Interaction, QL Xiong and XG Tian, JOURNAL OF NANOMATERIALS, 2015, 237520 (2015). (DOI: 10.1155/2015/237520) (abstract)
Gelation and mechanical response of patchy rods, N Kazem and C Majidi and CE Maloney, SOFT MATTER, 11, 7877-7887 (2015). (DOI: 10.1039/c5sm01845e) (abstract)
Superhigh-speed unidirectional rotation of a carbon nanotube in a sheared fluid and its decoupled dynamics, RY Dong and BY Cao, RSC ADVANCES, 5, 88719-88724 (2015). (DOI: 10.1039/c5ra18901b) (abstract)
Tuning thermal conductivity of crystalline polymer nanofibers by interchain hydrogen bonding, L Zhang and M Ruesch and XL Zhang and ZT Bai and L Liu, RSC ADVANCES, 5, 87981-87986 (2015). (DOI: 10.1039/c5ra18519j) (abstract)
Enhancement of heat conduction in carbon nanotubes filled with fullerene molecules, L Cui and YH Feng and XX Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 27520-27526 (2015). (DOI: 10.1039/c5cp03984c) (abstract)
Dynamics of ultrathin gold layers on vitreous silica probed by density functional theory, C Huhn and L Wondraczek and M Sierka, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 27488-27495 (2015). (DOI: 10.1039/c5cp04803f) (abstract)
A molecular simulation study on the adhesion behavior of a functionalized polyethylene-functionalized graphene interface, SJ Nikkhah and MR Moghbeli and SM Hashemianzadeh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 27414-27427 (2015). (DOI: 10.1039/c5cp04699h) (abstract)
The dynamics of unentangled polymers during capillary rise infiltration into a nanoparticle packing, A Shavit and RA Riggleman, SOFT MATTER, 11, 8285-8295 (2015). (DOI: 10.1039/c5sm01866h) (abstract)
Dimensional reduction of duplex DNA under confinement to nanofluidic slits, F Vargas-Lara and SM Stavis and EA Strychalski and BJ Nablo and J Geist and FW Starr and JF Douglas, SOFT MATTER, 11, 8273-8284 (2015). (DOI: 10.1039/c5sm01580d) (abstract)
Mechanical Properties and Failure of Biopolymers: Atomistic Reactions to Macroscale Response, G Jung and Z Qin and MJ Buehler, POLYMER MECHANOCHEMISTRY, 369, 317-343 (2015). (DOI: 10.1007/128_2015_643) (abstract)
Characterization of molecular association of poly(2-oxazoline)s-based micelles with various epoxides and diols via the Flory-Huggins theory: a molecular dynamics simulation approach, BJ Chun and J Lu and M Weck and SS Jang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 29161-29170 (2015). (DOI: 10.1039/c5cp03854e) (abstract)
Intrinsic twisting instability of kinked silicon nanowires for intracellular recording, JW Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 28515-28524 (2015). (DOI: 10.1039/c5cp05010c) (abstract)
Geometric and electronic structure and magnetic properties of Fe-Au nanoalloys: insights from ab initio calculations, S Hong and TS Rahman, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 28177-28185 (2015). (DOI: 10.1039/c5cp00299k) (abstract)
The effect of nano-void on deformation behaviour of Al-Cu intermetallic thin film compounds, N Yedla and M Meraj and P Gupta and V Sarat and AJ Kabi and S Pal, METALLURGICAL RESEARCH & TECHNOLOGY, 112, 505 (2015). (DOI: 10.1051/metal/2015033) (abstract)
External electric field reverses helical handedness of a supramolecular columnar stack, KK Bejagam and C Kulkarni and SJ George and S Balasubramanian, CHEMICAL COMMUNICATIONS, 51, 16049-16052 (2015). (DOI: 10.1039/c5cc05569e) (abstract)
Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal- organic frameworks, D Nazarian and P Ganesh and DS Sholl, JOURNAL OF MATERIALS CHEMISTRY A, 3, 22432-22440 (2015). (DOI: 10.1039/c5ta03864b) (abstract)
Effect of electrolyte concentration on uranium species adsorption: a molecular dynamics study, N Zhang and XY Liu and C Li and CL Liu, INORGANIC CHEMISTRY FRONTIERS, 2, 67-74 (2015). (DOI: 10.1039/c4qi00141a) (abstract)
Confinement effects of graphene oxide nanosheets on liquid-solid phase transition of water, M Zokaie and M Foroutan, RSC ADVANCES, 5, 97446-97457 (2015). (DOI: 10.1039/c5ra21480g) (abstract)
Size, vacancy and temperature effects on Young's modulus of silicene nanoribbons, MR Chavez-Castillo and MA Rodriguez-Meza and L Meza- Montes, RSC ADVANCES, 5, 96052-96061 (2015). (DOI: 10.1039/c5ra15312c) (abstract)
Spontaneous transition of a water droplet from the Wenzel state to the Cassie state: a molecular dynamics simulation study, JD Wang and S Chen and DR Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 30533-30539 (2015). (DOI: 10.1039/c5cp05045f) (abstract)
Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries, P Canepa and S Jayaraman and L Cheng and NN Rajput and WD Richards and GS Gautam and LA Curtiss and KA Persson and G Ceder, ENERGY & ENVIRONMENTAL SCIENCE, 8, 3718-3730 (2015). (DOI: 10.1039/c5ee02340h) (abstract)
Equilibrium cluster fluids: pair interactions via inverse design, RB Jadrich and JA Bollinger and BA Lindquist and TM Truskett, SOFT MATTER, 11, 9342-9354 (2015). (DOI: 10.1039/c5sm01832c) (abstract)
Ion implantation of low energy Si into graphene: insight from computational studies, WS Li and JM Xue, RSC ADVANCES, 5, 99920-99926 (2015). (DOI: 10.1039/c5ra17250k) (abstract)
Anomalous twisting strength of tilt grain boundaries in armchair graphene nanoribbons, XY Liu and FC Wang and HA Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 31911-31916 (2015). (DOI: 10.1039/c5cp04343c) (abstract)
Molecular dynamics simulations of the enhanced recovery of confined methane with carbon dioxide, QZ Yuan and XY Zhu and K Lin and YP Zhao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 31887-31893 (2015). (DOI: 10.1039/c5cp06649b) (abstract)
Testing the transferability of a coarse-grained model to intrinsically disordered proteins, GO Rutter and AH Brown and D Quigley and TR Walsh and MP Allen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 31741-31749 (2015). (DOI: 10.1039/c5cp05652g) (abstract)
Inhibition effect on the evolution of a twist grain boundary for an Al/Ni bimetal interface under torsion, C Qiao and XN Fu and RZ Chi and YY Guo and QX Wang and CY Liu and F Wang and Y Jia, RSC ADVANCES, 5, 102400-102408 (2015). (DOI: 10.1039/c5ra19892e) (abstract)
Local structural evolution of Fe54C18Cr16Mo12 bulk metallic glass during tensile deformation and a temperature elevation process: a molecular dynamics study, HL Chen and CH Su and SP Ju and SH Liu and HT Chen, RSC ADVANCES, 5, 103925-103935 (2015). (DOI: 10.1039/c5ra18168b) (abstract)
Application of many-body dissipative particle dynamics to determine liquid characteristics, T Yamada and JL Yuan and BA Sunden, INTERNATIONAL JOURNAL OF NUMERICAL METHODS FOR HEAT & FLUID FLOW, 25, 1619-1637 (2015). (DOI: 10.1108/HFF-09-2014-0293) (abstract)
Investigation of graphene oxide nanosheets dispersion in water based on solubility parameters: a molecular dynamics simulation study, EK Goharshadi and G Akhlamadi and SJ Mahdizadeh, RSC ADVANCES, 5, 106421-106430 (2015). (DOI: 10.1039/c5ra19932h) (abstract)
Molecular simulation of size-selective gas adsorption in idealised carbon nanotubes, JA Greathouse and SL Teich-McGoldrick and MD Allendorf, MOLECULAR SIMULATION, 41, 1388-1395 (2015). (DOI: 10.1080/08927022.2015.1007054) (abstract)
In the search of new electrocaloric materials: Fast ion conductors, C Cazorla, RESULTS IN PHYSICS, 5, 262-263 (2015). (DOI: 10.1016/j.rinp.2015.09.006) (abstract)
A Percolative Deformation Process Between Nanograins Promotes Dynamic Shear Localization, SG Chen and D Rittel and D Mordehai, MATERIALS RESEARCH LETTERS, 3, 76-81 (2015). (DOI: 10.1080/21663831.2014.957791) (abstract)
Discerning enhanced dislocation plasticity in hydrogen-charged alpha- iron nano-crystals, M Wagih and YZ Tang and T Hatem and JA El-Awady, MATERIALS RESEARCH LETTERS, 3, 184-189 (2015). (DOI: 10.1080/21663831.2015.1052889) (abstract)
Atomistic simulation of track formation in nuclear fuels due to heavy ion irradiation, S Starikov and V Stegailov and V Pisarev, SNA + MC 2013 - JOINT INTERNATIONAL CONFERENCE ON SUPERCOMPUTING IN NUCLEAR APPLICATIONS + MONTE CARLO (2014). (DOI: 10.1051/snamc/201405108) (abstract)
Effects of Free Edges and Vacancy Defects on the Mechanical Properties of Graphene, MAN Dewapriya and RKND Rajapakse, 2014 IEEE 14TH INTERNATIONAL CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO), 908-912 (2014). (abstract)
Molecular Dynamics Study of Nano-scale Ag Surface Electromigration and Effect of Pd Coating Layer, DE Xu and MD Hook and M Mayer, 2014 IEEE 14TH INTERNATIONAL CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO), 640-644 (2014). (abstract)
MASSIVELY PARALLEL DISCRETE ELEMENT MODELING OF WHEELED MOBILITY ON GRANULAR TERRAIN, R Houlihan and R Mukherjee, PROCEEDINGS OF THE ASME INTERNATIONAL DESIGN ENGINEERING TECHNICAL CONFERENCES AND COMPUTERS AND INFORMATION IN ENGINEERING CONFERENCE, 2013, VOL 7B, UNSP V07BT10A022 (2014). (abstract)
MASSIVELY PARALLEL DISCRETE ELEMENT MODELING OF LEGGED MOBILITY ON GRANULAR TERRAIN, R Mukherjee and I Kim, PROCEEDINGS OF THE ASME INTERNATIONAL DESIGN ENGINEERING TECHNICAL CONFERENCES AND COMPUTERS AND INFORMATION IN ENGINEERING CONFERENCE, 2013, VOL 7A, UNSP V07AT10A068 (2014). (abstract)
AFM-BASED NANOSCRATCHING: A 3D MOLECULAR DYNAMICS SIMULATION WITH EXPERIMENTAL VERIFICATION, R Promyoo and H El-Mounayri and K Varahramyan, PROCEEDINGS OF THE ASME 9TH INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE, 2014, VOL 1, V001T03A011 (2014). (abstract)
WEDGE RADIUS EFFECTS IN MECHANICAL EXFOLIATION OF HOPG: A MOLECULAR SIMULATION STUDY, B Jayasena and S Subbiah and CD Reddy, PROCEEDINGS OF THE ASME 9TH INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE, 2014, VOL 1, V001T03A021 (2014). (abstract)
MOLECULAR DYNAMICS SIMULATIONS OF ROUGH CONTACT WITH FRACTAL AND STATISTICAL SURFACE GENERATION, S Solhjoo and AI Vakis, PROCEEDINGS OF THE ASME 12TH BIENNIAL CONFERENCE ON ENGINEERING SYSTEMS DESIGN AND ANALYSIS - 2014, VOL 3, V003T14A002 (2014). (abstract)
Coarse-grained Energy Modeling of Rollback/Recovery Mechanisms, D Ibtesham and D DeBonis and D Arnold and KB Ferreira, 2014 44TH ANNUAL IEEE/IFIP INTERNATIONAL CONFERENCE ON DEPENDABLE SYSTEMS AND NETWORKS (DSN), 708-713 (2014). (DOI: 10.1109/DSN.2014.71) (abstract)
IN SITU PARTICLE SIZE MEASUREMENTS OF GAS-BORNE SILICON NANOPARTICLES BY TIME-RESOLVED LASER-INDUCED INCANDESCENCE, TA Sipkens and N Petermann and KJ Daun and J Titantah and M Karttunen and H Wiggers and T Dreier and C Schulz, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE - 2013, VOL 1, V001T03A001 (2014). (abstract)
MICROSTRUCTURE-DEPENDENT HEAT TRANSFER MODELING OF CARBON NANOTUBE ARRAYS FOR THERMAL INTERFACE APPLICATIONS, S Sadasivam and SL Hodson and TS Fisher, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE - 2013, VOL 1, V001T03A045 (2014). (abstract)
MOLECULAR SIMULATION ON EXPLOSIVE BOILING OF WATER ON A HOT COPPER PLATE, YJ Mao and YW Zhang, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE - 2013, VOL 1, V001T03A012 (2014). (abstract)
ENHANCEMENT OF INTERFACIAL THERMAL TRANSPORT BY CARBON NANOTUBE- GRAPHENE JUNCTION, H Bao and SR Luo and M Hu, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE - 2013, VOL 1, V001T03A039 (2014). (abstract)
Atomistic simulations of the local electric field in dielectric liquids, N Davari and CD Daub and PO Astrand and M Unge, PROCEEDINGS OF THE 2014 IEEE 18TH INTERNATIONAL CONFERENCE ON DIELECTRIC LIQUIDS (ICDL 2014) (2014). (abstract)
MOLECULAR DYNAMICS STUDY OF THE INTERFACIAL THERMAL CONDUCTANCE AT THE GRAPHENE/PARAFFIN INTERFACE IN SOLID AND LIQUID PHASES, H Babaei and P Keblinski and JM Khodadadi, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE - 2013, VOL 4, V004114A018 (2014). (abstract)
A Molecular Dynamics Simulation of Au Nanoparticles Aggregation in ionic solution, XX Lv and K Yue and QC Lei and XX Zhang, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE - 2013, VOL 2, V002T11A003 (2014). (abstract)
FRACTURE TOUGHNESS VARIATION INDUCED BY GEOMETRIC CONFINEMENT IN NANOSTRUCTURES, SH Cheng and CT Sun, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2013, VOL 9, UNSP V009T10A088 (2014). (abstract)
MOLECULAR DYNAMICS SIMULATION OF ELECTRICALLY-ASSISTED SPREADING OF AN IONICALLY CONDUCTING WATER DROPLET, FH Song and BQ Li and C Liu, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2013, VOL 7A, V07AT08A005 (2014). (abstract)
MODELING IONIC LIQUID BASED ELECTROLYTES FOR LITHIUM BATTERIES, S Banerjee, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2013, VOL 6A, UNSP V06AT07A075 (2014). (abstract)
EFFECT OF ANISOTROPIC STRAIN FIELD ON THE ELECTRONIC CONDUCTANCE OF CARBON NANOTUBES, M Ohnishi and K Suzuki and H Miura, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2013, VOL 10, V010T11A026 (2014). (abstract)
DEFORMATION OF AN ULTRA-THIN DIAMOND-LIKE CARBON COATING ON A MAGNETIC RECORDING HEAD UNDER COMBINED LOADING, M Price and A Ovcharenko and R Thangaraj and B Raeymaekers, PROCEEDINGS OF THE ASME CONFERENCE ON INFORMATION STORAGE AND PROCESSING SYSTEMS, 2014, V001T01A014 (2014). (abstract)
Using of Event-Driven Molecular Dynamics Method at the Computer Simulation of Atomic Structures of Amorphous Metals, V Jordan and T Belov, INFORMATION TECHNOLOGIES AND MATHEMATICAL MODELLING, 487, 153-161 (2014). (abstract)
An Investigation of the Tensile Deformation and Failure of an Epoxy/Cu Interface Using Coarse-Grained Molecular Dynamics Simulations, SR Yang and JM Qu, 2014 15TH INTERNATIONAL CONFERENCE ON THERMAL, MECHANICAL AND MULTI-PHYSICS SIMULATION AND EXPERIMENTS IN MICROELECTRONICS AND MICROSYSTEMS (EUROSIME) (2014). (abstract)
Molecular Dynamic Simulations of Maximum Pull-Out Forces of Embedded CNTs for Sensor Applications and Validating Nano Scale Experiments, S Hartmann and O Holck and T Blaudeck and S Hermann and SE Schulz and T Gessner and B Wunderle, 2014 15TH INTERNATIONAL CONFERENCE ON THERMAL, MECHANICAL AND MULTI-PHYSICS SIMULATION AND EXPERIMENTS IN MICROELECTRONICS AND MICROSYSTEMS (EUROSIME) (2014). (abstract)
MedeA (R): Atomistic Simulations for Designing and Testing Materials for MicrolNano Electronics Systems, A France-Lanord and D Rigby and A Mavromaras and V Eyert and P Saxe and C Freeman and E Wimmer, 2014 15TH INTERNATIONAL CONFERENCE ON THERMAL, MECHANICAL AND MULTI-PHYSICS SIMULATION AND EXPERIMENTS IN MICROELECTRONICS AND MICROSYSTEMS (EUROSIME) (2014). (abstract)
INVESTIGATION OF ATOMIC-SCALE ENERGETICS ON LIQUID METAL EMBRITTLEMENT OF ALUMINUM DUE TO GALLIUM, M Rajagopalan and MA Bhatia and KN Solanki and MA Tschopp, TMS 2014 SUPPLEMENTAL PROCEEDINGS, 1069-1076 (2014). (abstract)
Molecular Dynamics Modelling of Diffusional Formation of Titanium Carbide Clusters in Iron Matrix, YA Lv and PD Hodgson and LX Kong and WM Gao, TMS 2014 SUPPLEMENTAL PROCEEDINGS, 503-509 (2014). (abstract)
Exploring Fission Enhanced Diffusion of Uranium in Uranium Dioxide Using Classical Molecular Dynamics Simulations, JL Wormald and AI Hawari, TMS 2014 SUPPLEMENTAL PROCEEDINGS, 155-162 (2014). (abstract)
ExaStamp: A Parallel Framework for Molecular Dynamics on Heterogeneous Clusters, E Cieren and L Colombet and S Pitoiset and R Namyst, EURO-PAR 2014: PARALLEL PROCESSING WORKSHOPS, PT II, 8806, 121-132 (2014). (abstract)
Energy Consumption of Resilience Mechanisms in Large Scale Systems, B Mills and T Znati and R Melhem and KB Ferreira and RE Grant, 2014 22ND EUROMICRO INTERNATIONAL CONFERENCE ON PARALLEL, DISTRIBUTED, AND NETWORK-BASED PROCESSING (PDP 2014), 528-535 (2014). (DOI: 10.1109/PDP.2014.111) (abstract)
MOLECULAR DYNAMICS SIMULATIONS OF HYDROGEN-DISLOCATION INTERACTION IN IRON NANOCRYSTALS, MA Wagih and N Salman and TM Hatem and YZ Tang and JA El-Awadyt, 11TH WORLD CONGRESS ON COMPUTATIONAL MECHANICS; 5TH EUROPEAN CONFERENCE ON COMPUTATIONAL MECHANICS; 6TH EUROPEAN CONFERENCE ON COMPUTATIONAL FLUID DYNAMICS, VOLS II - IV, 3325-3336 (2014). (abstract)
Asking the Right Questions: Benchmarking Fault-Tolerant Extreme-Scale Systems, PM Widener and KB Ferreira and S Levy and PG Bridges and D Arnold and R Brightwell, EURO-PAR 2013: PARALLEL PROCESSING WORKSHOPS, 8374, 717-726 (2014). (abstract)
Friction Coefficient Calculation and Mechanism Analysis for MoS2 Nanoparticle from Molecular Dynamics Simulation, CS Chen and HJ Cian and CH Yu and CW Huang, 37TH NATIONAL CONFERENCE ON THEORETICAL AND APPLIED MECHANICS (37TH NCTAM 2013) & THE 1ST INTERNATIONAL CONFERENCE ON MECHANICS (1ST ICM), 79, 617-621 (2014). (DOI: 10.1016/j.proeng.2014.06.388) (abstract)
Evolution of mechanical anisotropy in nano-scale metallic-glass thin films under indentation, YC Wang and CY Wu, 37TH NATIONAL CONFERENCE ON THEORETICAL AND APPLIED MECHANICS (37TH NCTAM 2013) & THE 1ST INTERNATIONAL CONFERENCE ON MECHANICS (1ST ICM), 79, 575-578 (2014). (DOI: 10.1016/j.proeng.2014.06.381) (abstract)
Simulation of drying aggregate in asphalt plants, HF Wen and K Zhang and A Hobbs and SL Edburg, ASPHALT PAVEMENTS, VOLS 1 AND 2, 963-970 (2014). (abstract)
INTERFACIAL THERMAL CONDUCTANCE BETWEEN CARBON NANOTUBES FROM NONEQUILIBRIUM GREEN'S FUNCTION METHOD, CH Liu and J Wang and WY Chen and ZY Wei and JK Yang and YF Chen, PROCEEDINGS OF THE ASME 4TH INTERNATIONAL CONFERENCE ON MICRO/NANOSCALE HEAT AND MASS TRANSFER - 2013, V001T03A004 (2014). (abstract)
A DISSIPATIVE PARTICLE DYNAMICS STUDY OF LIQUID CRYSTALS UNDER ELECTRIC FIELD, MP Gupta and S Kumar, PROCEEDINGS OF THE ASME 4TH INTERNATIONAL CONFERENCE ON MICRO/NANOSCALE HEAT AND MASS TRANSFER - 2013, V001T10A005 (2014). (abstract)
A study of abrasive rotating velocity effect on monocrystalline silicon in ultra-precision mechanical polishing via molecular dynamic simulation, YH Yang and HW Zhao and HD Liu and L Zhang, MICRO-NANO TECHNOLOGY XV, 609-610, 362-369 (2014). (DOI: 10.4028/www.scientific.net/KEM.609-610.362) (abstract)
Molecular dynamics simulation of two-phase structures of copper formed by laser grooving, W Peng and T Gang and PJ Zhou, ADVANCE MATERIALS DEVELOPMENT AND APPLIED MECHANICS, 597, 242-248 (2014). (DOI: 10.4028/www.scientific.net/AMM.597.242) (abstract)
Multiple LAMMPS Script of Graphene Crystal Cell, ZX Hui, MECHANICAL, ELECTRONIC AND ENGINEERING TECHNOLOGIES (ICMEET 2014), 538, 32-35 (2014). (DOI: 10.4028/www.scientific.net/AMM.538.32) (abstract)
Raman Spectroscopy and Molecular Dynamics Simulation Studies of Carbon Nanotubes, P Misra and D Casimir and R Garcia-Sanchez, PHYSICS OF SEMICONDUCTOR DEVICES, 507-510 (2014). (DOI: 10.1007/978-3-319-03002-9_127) (abstract)
On basal-prismatic twinning interfaces in magnesium, A Ostapovets and P Molnar and R Groger, 6TH INTERNATIONAL CONFERENCE ON NANOMATERIALS BY SEVERE PLASTIC DEFORMATION (NANOSPD6), 63, 012134 (2014). (DOI: 10.1088/1757-899X/63/1/012134) (abstract)
Modelling of ion convection during electrochemical oxidation of aluminium, P Zun and A Svitenkov, 1ST INTERNATIONAL SCHOOL AND CONFERENCE SAINT-PETERSBURG OPEN 2014 ON OPTOELECTRONICS, PHOTONICS, ENGINEERING AND NANOSTRUCTURES, 541 (2014). (DOI: 10.1088/1742-6596/541/1/012025) (abstract)
Dynamic stability of Fe under high pressure, KG Garminchev and H Chamati, 18TH INTERNATIONAL SCHOOL ON CONDENSED MATTER PHYSICS: CHALLENGES OF NANOSCALE SCIENCE: THEORY, MATERIALS, APPLICATIONS, 558, 012013 (2014). (DOI: 10.1088/1742-6596/558/1/012013) (abstract)
Efficient parallelization of molecular dynamics simulations with short- ranged forces, R Meyer, HIGH PERFORMANCE COMPUTING SYMPOSIUM 2013 (HPCS 2013), 540, UNSP 012006 (2014). (DOI: 10.1088/1742-6596/540/1/012006) (abstract)
Large-Scale Hydrodynamic Brownian Simulations on Multicore and Manycore Architectures, X Liu and E Chow, 2014 IEEE 28TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM (2014). (DOI: 10.1109/IPDPS.2014.65) (abstract)
IMP Science Gateway: from the Portal to the Hub of Virtual Experimental Labs in Materials Science, Y Gordienko and L Bekenev and O Baskova and O Gatsenko and E Zasimchuk and S Stirenko, 2014 6TH INTERNATIONAL WORKSHOP ON SCIENCE GATEWAYS (IWSG), 61-66 (2014). (DOI: 10.1109/IWSG.2014.17) (abstract)
Bombardment of Gas Molecules on Single Graphene Layer at High Temperature, R Murugesan and JH Park and DS Ha, PROCEEDINGS OF THE 29TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS, 1628, 933-938 (2014). (DOI: 10.1063/1.4902693) (abstract)
Analysis of Nanoscale Two-phase Flow of Argon using Molecular Dynamics, AK Verma and R Kumar, PROCEEDINGS OF THE 29TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS, 1628, 925-932 (2014). (DOI: 10.1063/1.4902692) (abstract)
Molecular Dynamics Analysis of Metal Surface Sputtering due to Bombardment of High Energy Particles, KK Kumar and FS Donbosco and R Kumar, PROCEEDINGS OF THE 29TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS, 1628, 916-924 (2014). (DOI: 10.1063/1.4902691) (abstract)
Thermal Transpiration : A Molecular Dynamics Study, TJ Francis and SP Sathian, PROCEEDINGS OF THE 29TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS, 1628, 901-908 (2014). (DOI: 10.1063/1.4902689) (abstract)
Cross slip of dislocation loops in GaN under shear, CC Wu and NS Weingarten and PW Chung, PHYSICA STATUS SOLIDI C: CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 11, NO 3-4, 11, 432-436 (2014). (DOI: 10.1002/pssc.201300546) (abstract)
A Molecular Dynamic Study of Charged Nanofilm Interaction with Negative Lipid Bilayer, AA Tsukanov and SG Psakhie, INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS OF MULTILEVEL SYSTEMS 2014, 1623, 639-642 (2014). (DOI: 10.1063/1.4899026) (abstract)
Computer-Aided Simulation of Gas Adsorption Processes in Nanopores, AV Korchuganov and KP Zolnikov and DS Kryzhevich and YV Grinyaev and SG Psakhie, INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS OF MULTILEVEL SYSTEMS 2014, 1623, 299-302 (2014). (DOI: 10.1063/1.4898941) (abstract)
Quantifying Architectural Requirements of Contemporary Extreme-Scale Scientific Applications, JS Vetter and S Lee and D Li and G Marin and C McCurdy and J Meredith and PC Roth and K Spafford, HIGH PERFORMANCE COMPUTING SYSTEMS: PERFORMANCE MODELING, BENCHMARKING AND SIMULATION, 8551, 3-24 (2014). (DOI: 10.1007/978-3-319-10214-6_1) (abstract)
Defect Formation in III-V Fin Grown by Aspect Ratio Trapping Technique: A First-Principles Study, H Minari and S Yoshida and K Sawada and M Nakazawa and G Pourtois and C Merckling and N Waldron and W Guo and S Jiang and N Collaert and E Simoen and D Lin and M Caymax, 2014 IEEE INTERNATIONAL RELIABILITY PHYSICS SYMPOSIUM (2014). (abstract)
Effect of Orientation on Deformation Behavior of Fe Nanowires: A Molecular Dynamics Study, G Sainath and VS Srinivasan and BK Choudhary and MD Mathew and T Jayakumar, SOLID STATE PHYSICS: PROCEEDINGS OF THE 58TH DAE SOLID STATE PHYSICS SYMPOSIUM 2013, PTS A & B, 1591, 1182-1184 (2014). (DOI: 10.1063/1.4872896) (abstract)
Restrictions in model reduction for polymer chain models in dissipative particle dynamics, N Moreno and S Nunes and VM Calo, 2014 INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE, 29, 728-739 (2014). (DOI: 10.1016/j.procs.2014.05.065) (abstract)
EFFECTS OF TEMPERATURE ON PARTICLE COALESCENCE IN THE SELECTIVE LASER SINTERING PROCESS, SL Cheung and CK Chua and K Zhou and J Wei, PROCEEDINGS OF THE 1ST INTERNATIONAL CONFERENCE ON PROGRESS IN ADDITIVE MANUFACTURING, 24-+ (2014). (DOI: 10.3850/978-981-09-0446-3_096) (abstract)
Is cement a glassy material?, M Bauchy and MJA Qomi and RJM Pellenq and FJ Ulm, COMPUTATIONAL MODELLING OF CONCRETE STRUCTURES, VOL 1, 169-176 (2014). (abstract)
A New Approach for the Calculation on the Entropic and Free Energy Contributions to Underpotential Deposition, LM Farigliano and MA Villarreal and OA Oviedo and EPM Leiva, FUNDAMENTALS OF ELECTROCHEMICAL GROWTH - FROM UPD TO MICROSTRUCTURES 3, 58, 3-20 (2014). (DOI: 10.1149/05832.0003ecst) (abstract)
MD Simulation on Evolution of Micro Structure and Failure Mechanism around Interactional Voids in Pure Al, YQ Yuan and HY Chen and XG Zeng and YF Hu, ADVANCES IN COMPUTATIONAL MODELING AND SIMULATION, PTS 1 AND 2, 444-445, 183-+ (2014). (DOI: 10.4028/www.scientific.net/AMM.0.183) (abstract)
Surface-morphology changes and damage in hot tungsten by impact of 80 eV-12 keV He-ions and keV-energy self-atoms, FW Meyer and PS Krstic and H Hijazi and ME Bannister and J Dadras and CM Parish and HM Meyer, XXVIII INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC AND ATOMIC COLLISIONS (ICPEAC), 488, 012036 (2014). (DOI: 10.1088/1742-6596/488/1/012036) (abstract)
Molecular Dynamics Study of Phonon Screening in Graphene, B Javvaji and DR Mahapatra and S Raha, NANOSENSORS, BIOSENSORS, AND INFO-TECH SENSORS AND SYSTEMS 2014, 9060, 90600H (2014). (DOI: 10.1117/12.2047308) (abstract)
Phase transformations in Titanium: Anisotropic deformation of omega phase, HX Zong and DZ Xue and XD Ding and T Lookman, 18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19, 500, 112042 (2014). (DOI: 10.1088/1742-6596/500/11/112042) (abstract)
Molecular dynamics simulation of the burning front propagation in PETN, AV Yanilkin and OV Sergeev, 18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19, 500, 172010 (2014). (DOI: 10.1088/1742-6596/500/17/172010) (abstract)
Reactive atomistic simulations of shock-induced initiation processes in mixtures of ammonium nitrate and fuel oil, AP Thompson and TR Shan, 18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19, 500 (2014). (DOI: 10.1088/1742-6596/500/5/052046) (abstract)
Quantum mechanical simulations of condensed-phase decomposition dynamics in molten RDX, IV Schweigert, 18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19, 500, 052039 (2014). (DOI: 10.1088/1742-6596/500/5/052039) (abstract)
Investigations into rapid uniaxial compression of polycrystalline targets using femtosecond X-ray diffraction, D McGonegle and A Higginbotham and E Galtier and EE McBride and MI McMahon and D Milathianaki and HJ Lee and B Nagler and SM Vinko and JS Wark, 18TH APS- SCCM AND 24TH AIRAPT, PTS 1-19, 500, 112063 (2014). (DOI: 10.1088/1742-6596/500/11/112063) (abstract)
Transport in aluminized RDX under shock compression explored using molecular dynamics simulations, M Losada and S Chaudhuri, 18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19, 500, 162002 (2014). (DOI: 10.1088/1742-6596/500/16/162002) (abstract)
Predicting failure stress for grain boundaries using average and local properties, SJ Fensin and SM Valone and EK Cerreta and GT Gray, 18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19, 500, 112024 (2014). (DOI: 10.1088/1742-6596/500/11/112024) (abstract)
Is There a Limit to Nanoscale Mechanical Machining?, AO Oluwajobi and X Chen, PRECISION MACHINING VII, 581, 316-+ (2014). (DOI: 10.4028/www.scientific.net/KEM.581.316) (abstract)
Molecular Dynamics Studies of Spalling and Melting in Shocked Nanocrystalline Pb, MZ Xiang and HB Hu and J Chen, ADVANCES IN FRACTURE AND DAMAGE MECHANICS XII, 577-578, 613-+ (2014). (DOI: 10.4028/www.scientific.net/KEM.577-578.613) (abstract)
Electronic band Structure and Photoemission Spectra of Graphene on Silicon Substrate, B Javvaji and A Ravikumar and BM Shenoy and DR Mahapatra and MR Rahman and GM Hegde, PHYSICS AND SIMULATION OF OPTOELECTRONIC DEVICES XXII, 8980, 89801B (2014). (DOI: 10.1117/12.2042576) (abstract)
Investigate Mechanical Behavior of Gold Nanowire with Defect, JL Tsai and CF Hong, QUANTUM, NANO, MICRO TECHNOLOGIES AND APPLIED RESEARCHES, 481, 49-54 (2014). (DOI: 10.4028/www.scientific.net/AMM.481.49) (abstract)
Understanding the Effects of Communication and Coordination on Checkpointing at Scale, KB Ferreira and P Widener and S Levy and D Arnold and T Hoefler, SC14: INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS, 883-894 (2014). (DOI: 10.1109/SC.2014.77) (abstract)
DISC: A Domain-Interaction Based Programming Model With Support for Heterogeneous Execution, MC Kurt and G Agrawal, SC14: INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS, 869-880 (2014). (DOI: 10.1109/SC.2014.76) (abstract)
Omnisc'IO: A Grammar-Based Approach to Spatial and Temporal I/O Patterns Prediction, M Dorier and S Ibrahim and G Antoniu and R Ross, SC14: INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS, 623-634 (2014). (DOI: 10.1109/SC.2014.56) (abstract)
Anton 2: Raising the bar for performance and programmability in a special-purpose molecular dynamics supercomputer, DE Shaw and JP Grossman and JA Bank and B Batson and JA Butts and JC Chao and MM Deneroff and RO Dror and A Even and CH Fenton and A Forte and J Gagliardo and G Gill and B Greskamp and CR Ho and DJ Ierardi and L Iserovich and JS Kuskin and RH Larson and T Layman and LS Lee and AK Lerer and C Li and D Killebrew and KM Mackenzie and SYH Mok and MA Moraes and R Mueller and LJ Nociolo and JL Peticolas and T Quan and D Ramot and JK Salmon and DP Scarpazza and U Ben Schafer and N Siddique and CW Snyder and J Spengler and PTP Tang and M Theobald and H Toma and B Towles and B Vitale and SC Wang and C Young, SC14: INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS, 41-53 (2014). (DOI: 10.1109/SC.2014.9) (abstract)
EFFECTS OF FREE SURFACE EVAPORATION ON WATER NANO-DROPLET WETTING KINETICS: A MOLECULAR DYNAMICS STUDY, G Lu and YY Duan and XD Wang, PROCEEDINGS OF THE ASME 4TH INTERNATIONAL CONFERENCE ON MICRO/NANOSCALE HEAT AND MASS TRANSFER - 2013, V001T03A005 (2014). (abstract)
Value Influence Analysis for Message Passing Applications, PC Roth and JS Meredith, PROCEEDINGS OF THE 28TH ACM INTERNATIONAL CONFERENCE ON SUPERCOMPUTING, (ICS'14), 145-154 (2014). (DOI: 10.1145/2597652.2597666) (abstract)
Load Balancing N-Body Simulations with Highly Non-Uniform Density, O Pearce and T Gamblin and BR de Supinski and T Arsenlis and NM Amato, PROCEEDINGS OF THE 28TH ACM INTERNATIONAL CONFERENCE ON SUPERCOMPUTING, (ICS'14), 113-122 (2014). (DOI: 10.1145/2597652.2597659) (abstract)
Features of the Behavior of Symmetrical Tilt Grain Boundaries in BCC and FCC Metals under Shear Loading. Molecular Dynamics Study, AI Dmitriev and AY Nikonov, INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS OF MULTILEVEL SYSTEMS 2014, 1623, 127-130 (2014). (DOI: 10.1063/1.4901478) (abstract)
Can Inter-VM Shmem Benefit MPI Applications on SR-IOV Based Virtualized Infiniband Clusters?, J Zhang and XY Lu and J Jose and R Shi and DK Panda, EURO-PAR 2014 PARALLEL PROCESSING, 8632, 342-353 (2014). (abstract)
How reliable is the ReaxFF Potential for Describing the Structure of Alkanethiols on Gold? A Molecular Dynamics Study, V Vasumathi and MNDS Cordeiro, 2ND INTERNATIONAL CONFERENCE ON MATHEMATICAL MODELING IN PHYSICAL SCIENCES 2013 (IC-MSQUARE 2013), 490, 012006 (2014). (DOI: 10.1088/1742-6596/490/1/012006) (abstract)
Mechanics of CNT-palladium interfaces for sensor applications simulated with molecular dynamics, S Hartmann and O Holck and B Wunderle, 20TH EUROPEAN CONFERENCE ON FRACTURE, 3, 454-460 (2014). (DOI: 10.1016/j.mspro.2014.06.076) (abstract)
Effect of Hydrodynamic and Thermal Slip on Droplet Based Thermal Management Systems, JJ Thalakkottor and K Mohseni, 2014 IEEE INTERSOCIETY CONFERENCE ON THERMAL AND THERMOMECHANICAL PHENOMENA IN ELECTRONIC SYSTEMS (ITHERM), 381-387 (2014). (abstract)
Toward the Efficient Use of Multiple Explicitly Managed Memory Subsystems, AJ Pena and P Balaji, 2014 IEEE INTERNATIONAL CONFERENCE ON CLUSTER COMPUTING (CLUSTER), 123-131 (2014). (abstract)
Transparent Throughput Elasticity for IaaS Cloud Storage Using Guest- Side Block-Level Caching, B Nicolae and P Riteau and K Keahey, 2014 IEEE/ACM 7TH INTERNATIONAL CONFERENCE ON UTILITY AND CLOUD COMPUTING (UCC), 186-195 (2014). (abstract)
GPU Passthrough Performance: A Comparison of KVM, Xen, VMWare ESXi, and LXC for CUDA and OpenCL Applications, JP Walters and AJ Younge and DI Kang and KT Yao and M Kang and SP Crago and GC Fox, 2014 IEEE 7TH INTERNATIONAL CONFERENCE ON CLOUD COMPUTING (CLOUD), 636-643 (2014). (DOI: 10.1109/CLOUD.2014.90) (abstract)
A Molecular Dynamics Study on Defect Reduction in Thin Film Cd1-xZnxTe/CdS Solar Cells, JJ Chavez and XW Zhou and DK Ward and JL Cruz-Campa and D Zubia, 2014 IEEE 40TH PHOTOVOLTAIC SPECIALIST CONFERENCE (PVSC), 1593-1595 (2014). (abstract)
Optoelectronic Properties of Graphene Silicon Nano-Texture, J Brahmanandam and M Ajmalghan and RK Abhilash and DR Mahapatra and MR Rahaman and GM Hegde, 2014 IEEE 2ND INTERNATIONAL CONFERENCE ON EMERGING ELECTRONICS (ICEE) (2014). (abstract)
Exploiting Geometric Partitioning in Task Mapping for Parallel Computers, M Deveci and S Rajamanickam and VJ Leung and K Pedretti and SL Olivier and DP Bunde and EV Catalyfirek and K Devine, 2014 IEEE 28TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM (2014). (DOI: 10.1109/IPDPS.2014.15) (abstract)
Petascale Tcl with NAMD, VMD, and Swift/T, JC Phillips and JE Stone and KL Vandivort and TG Armstrong and JM Wozniak and M Wilde and K Schulten, 2014 FIRST WORKSHOP FOR HIGH PERFORMANCE TECHNICAL COMPUTING IN DYNAMIC LANGUAGES HPTCDL 2014, 6-17 (2014). (DOI: 10.1109/HPTCDL.2014.7) (abstract)
Shock-induced hotspot formation and chemical reaction initiation in PETN containing a spherical void, TR Shan and AP Thompson, 18TH APS- SCCM AND 24TH AIRAPT, PTS 1-19, 500, 172009 (2014). (DOI: 10.1088/1742-6596/500/17/172009) (abstract)
Two-phase convective flow in microchannel with nanoporous coating, AKMM Morshed and AA Rezwana and JA Khan, 10TH INTERNATIONAL CONFERENCE ON MECHANICAL ENGINEERING (ICME 2013), 90, 588-598 (2014). (DOI: 10.1016/j.proeng.2014.11.777) (abstract)
Computer simulations of fluid flow over catalytic surfaces for water splitting, L Chong and M Dutt, APPLIED SURFACE SCIENCE, 323, 96-104 (2014). (DOI: 10.1016/j.apsusc.2014.08.172) (abstract)
Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site, L Wang and SD Fried and SG Boxer and TE Markland, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 111, 18454-18459 (2014). (DOI: 10.1073/pnas.1417923111) (abstract)
Atomistic simulations of tension-induced large deformation and stretchability in graphene kirigami, ZN Qi and DK Campbell and HS Park, PHYSICAL REVIEW B, 90, 245437 (2014). (DOI: 10.1103/PhysRevB.90.245437) (abstract)
Dynamics and limitations of spontaneous polyelectrolyte intrusion into a charged nanocavity, QQ Cao and M Bachmann, PHYSICAL REVIEW E, 90, 060601 (2014). (DOI: 10.1103/PhysRevE.90.060601) (abstract)
Dynamics of vacancies in two-dimensional Lennard-Jones crystals, ZW Yao and MO de la Cruz, PHYSICAL REVIEW E, 90, 062318 (2014). (DOI: 10.1103/PhysRevE.90.062318) (abstract)
Theory of Electrocaloric Effect in a Shape-Changing Container: Gas in a Nanotube, OE Shklyaev and E Mockensturm and MW Cole and VH Crespi, PHYSICAL REVIEW LETTERS, 113, 265501 (2014). (DOI: 10.1103/PhysRevLett.113.265501) (abstract)
Force chains as the link between particle and bulk friction angles in granular material, AM Booth and R Hurley and MP Lamb and JE Andrade, GEOPHYSICAL RESEARCH LETTERS, 41, 8862-8869 (2014). (DOI: 10.1002/2014GL061981) (abstract)
Separation of the Stern and diffuse layer in coarse-grained models: The cases of phosphatidyl serine, phosphatidic acid, and PIP2 monolayers, S Vangaveti and A Travesset, JOURNAL OF CHEMICAL PHYSICS, 141, 245102 (2014). (DOI: 10.1063/1.4904885) (abstract)
Viscoelasticity of model interphase chromosomes, M Valet and A Rosa, JOURNAL OF CHEMICAL PHYSICS, 141, 245101 (2014). (DOI: 10.1063/1.4903996) (abstract)
Dissipative particle dynamics of triblock copolymer melts: A midblock conformational study at moderate segregation, SS Tallury and RJ Spontak and MA Pasquinelli, JOURNAL OF CHEMICAL PHYSICS, 141, 244911 (2014). (DOI: 10.1063/1.4904388) (abstract)
Coarse-graining in simulations of multicomponent polymer systems, V Sethuraman and BH Nguyen and V Ganesan, JOURNAL OF CHEMICAL PHYSICS, 141, 244904 (2014). (DOI: 10.1063/1.4904390) (abstract)
Direct path integral estimators for isotope fractionation ratios, BQ Cheng and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 141, 244112 (2014). (DOI: 10.1063/1.4904293) (abstract)
Simple bond-order-type interatomic potential for an intermixed Fe-Cr-C system of metallic and covalent bondings in heat-resistant ferritic steels, T Kumagai and K Nakamura and S Yamada and T Ohnuma, JOURNAL OF APPLIED PHYSICS, 116, 244311 (2014). (DOI: 10.1063/1.4904447) (abstract)
A molecular dynamics study of tilt grain boundary resistance to slip and heat transfer in nanocrystalline silicon, X Chen and LM Xiong and A Chernatynskiy and YP Chen, JOURNAL OF APPLIED PHYSICS, 116, 244309 (2014). (DOI: 10.1063/1.4905248) (abstract)
Solvation of a Cellulose Microfibril in Imidazolium Acetate Ionic Liquids: Effect of a Cosolvent, S Velioglu and X Yao and J Devemy and MG Ahunbay and SB Tantekin-Ersolmaz and A Dequidt and MFC Gomes and AAH Padua, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 14860-14869 (2014). (DOI: 10.1021/jp508113a) (abstract)
Study on formation of unstable clathrate-like water molecules at freezing/melting temperatures of water and salty water, SMF Sh and M Foroutan, FLUID PHASE EQUILIBRIA, 384, 73-81 (2014). (DOI: 10.1016/j.fluid.2014.10.007) (abstract)
Evaluation and extrapolation of the solubility of H-2 and CO in n-alkanes and n-alcohols using molecular simulation, KR Hinkle and PM Mathias and S Murad, FLUID PHASE EQUILIBRIA, 384, 43-49 (2014). (DOI: 10.1016/j.fluid.2014.10.022) (abstract)
Fluorine-Silicon Surface Reactions during Cryogenic and Near Room Temperature Etching, S Tinck and EC Neyts and A Bogaerts, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 30315-30324 (2014). (DOI: 10.1021/jp5108872) (abstract)
Activity-induced collapse and reexpansion of rigid polymers, J Harder and C Valeriani and A Cacciuto, PHYSICAL REVIEW E, 90, 062312 (2014). (DOI: 10.1103/PhysRevE.90.062312) (abstract)
Flow of granular matter in a silo with multiple exit orifices: Jamming to mixing, S Kamath and A Kunte and P Doshi and AV Orpe, PHYSICAL REVIEW E, 90, 062206 (2014). (DOI: 10.1103/PhysRevE.90.062206) (abstract)
Effects of copper nanoparticle inclusions on pressure-induced fluid- polynanocrystalline structural transitions in krypton, Z Chen and S Jiang and TD Sewell and Y Gan and SY Oloriegbe and DL Thompson, JOURNAL OF APPLIED PHYSICS, 116, 233506 (2014). (DOI: 10.1063/1.4904441) (abstract)
Molecular simulation of thermodynamic and transport properties for the H2O+NaCl system, GA Orozco and OA Moultos and H Jiang and IG Economou and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 141, 234507 (2014). (DOI: 10.1063/1.4903928) (abstract)
Practical hyperdynamics method for systems with large changes in potential energy, H Hirai, JOURNAL OF CHEMICAL PHYSICS, 141, 234109 (2014). (DOI: 10.1063/1.4903787) (abstract)
Effect of titanium ion energy on surface structure during the amorphous titanium dioxide film deposition, X Chen and YW Wang and XY Wang and SD An and XB Wang and YQ Zhao, ACTA PHYSICA SINICA, 63, 246801 (2014). (DOI: 10.7498/aps.63.246801) (abstract)
First-principles study of point defects at a semicoherent interface, E Metsanurk and A Tamm and A Caro and A Aabloo and M Klintenberg, SCIENTIFIC REPORTS, 4, 7567 (2014). (DOI: 10.1038/srep07567) (abstract)
Nonlocal thermal transport across embedded few-layer graphene sheets, Y Liu and ST Huxtable and B Yang and BG Sumpter and R Qiao, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 502101 (2014). (DOI: 10.1088/0953-8984/26/50/502101) (abstract)
Atomistic Simulation of the Load Dependence of Nanoscale Friction on Suspended and Supported Graphene, ZJ Ye and A Martini, LANGMUIR, 30, 14707-14711 (2014). (DOI: 10.1021/la503329u) (abstract)
Effect of aspect ratio on the mechanical properties of metallic glasses, ZD Sha and LC He and S Xu and QX Pei and ZS Liu and YW Zhang and TJ Wang, SCRIPTA MATERIALIA, 93, 36-39 (2014). (DOI: 10.1016/j.scriptamat.2014.08.025) (abstract)
Boundary plane distribution for Sigma 13 grain boundaries in magnesium, A Ostapovets and P Molnar and P Lejcek, MATERIALS LETTERS, 137, 102-105 (2014). (DOI: 10.1016/j.matlet.2014.08.152) (abstract)
Stability of ideal fcc twin boundaries, TW Wright and NP Daphalapurkar and KT Ramesh, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 73, 228-241 (2014). (DOI: 10.1016/j.jmps.2014.09.007) (abstract)
Atomistic investigation of the nanoparticle size and shape effects on ionic conductivity of solid polymer electrolytes, Q Li and H Ardebili, SOLID STATE IONICS, 268, 156-161 (2014). (DOI: 10.1016/j.ssi.2014.10.014) (abstract)
Influence of the isothermal process at glass transition temperature on growths of Frank-Kasper polyhedral clusters in TiAl3 alloy, ZC Xie and TH Gao and XT Guo and Q Xie, JOURNAL OF NON-CRYSTALLINE SOLIDS, 406, 95-101 (2014). (DOI: 10.1016/j.jnoncrysol.2014.09.047) (abstract)
Equilibrium ultrastable glasses produced by random pinning, GM Hocky and L Berthier and DR Reichman, JOURNAL OF CHEMICAL PHYSICS, 141, 224503 (2014). (DOI: 10.1063/1.4903200) (abstract)
Structural and physicochemical properties of liquid Al-Zn alloys: A combined study based on molecular dynamics simulations and the quasi- lattice theory, M Trybula and N Jakse and W Gasior and A Pasturel, JOURNAL OF CHEMICAL PHYSICS, 141, 224504 (2014). (DOI: 10.1063/1.4903209) (abstract)
Electron transfer activation of a second water channel for proton transport in FeFe-hydrogenase, O Sode and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 141, 22D527 (2014). (DOI: 10.1063/1.4902236) (abstract)
Bottom-up derivation of conservative and dissipative interactions for coarse-grained molecular liquids with the conditional reversible work method, G Deichmann and V Marcon and NFA van der Vegt, JOURNAL OF CHEMICAL PHYSICS, 141, 224109 (2014). (DOI: 10.1063/1.4903454) (abstract)
Short-Range Interactions of Concentrated Proline in Aqueous Solution, S Busch and CD Lorenz and J Taylor and LC Pardo and SE McLain, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 14267-14277 (2014). (DOI: 10.1021/jp508779d) (abstract)
Impact of the AuAg NPs Composition on Their Structure and Properties: A Theoretical and Experimental Investigation, JF Gomes and AC Garcia and C Pires and EB Ferreira and RQ Albuquerque and G Tremiliosi-Filho and LHS Gasparotto, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 28868-28875 (2014). (DOI: 10.1021/jp509437a) (abstract)
First-Principles Prediction of Oxygen Reduction Activity on Pd-Cu-Si Metallic Glasses, ZZ Chen and YY Yang and S Kumar and G Lu, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 28609-28615 (2014). (DOI: 10.1021/jp508636y) (abstract)
On the failure load and mechanism of polycrystalline graphene by nanoindentation, ZD Sha and Q Wan and QX Pei and SS Quek and ZS Liu and YW Zhang and VB Shenoy, SCIENTIFIC REPORTS, 4, 7437 (2014). (DOI: 10.1038/srep07437) (abstract)
Calculation and Visualization of Atomistic Mechanical Stresses in Nanomaterials and Biomolecules, AT Fenley and HS Muddana and MK Gilson, PLOS ONE, 9, e113119 (2014). (DOI: 10.1371/journal.pone.0113119) (abstract)
Free-standing silicene obtained by cooling from 2D liquid Si: structure and thermodynamic properties, VV Hoang and HTC Mi, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 495303 (2014). (DOI: 10.1088/0022-3727/47/49/495303) (abstract)
Thermal conductivity and energetic recoils in UO2 using a many-body potential model, MJ Qin and MWD Cooper and EY Kuo and MJD Rushton and RW Grimes and GR Lumpkin and SC Middleburgh, JOURNAL OF PHYSICS- CONDENSED MATTER, 26, 495401 (2014). (DOI: 10.1088/0953-8984/26/49/495401) (abstract)
The structure of water around the compressibility minimum, LB Skinner and CJ Benmore and JC Neuefeind and JB Parise, JOURNAL OF CHEMICAL PHYSICS, 141, 214507 (2014). (DOI: 10.1063/1.4902412) (abstract)
Detachment of semiflexible polymer chains from a substrate: A molecular dynamics investigation, J Paturej and A Erbas and A Milchev and VG Rostiashvili, JOURNAL OF CHEMICAL PHYSICS, 141, 214902 (2014). (DOI: 10.1063/1.4902551) (abstract)
Effect of chain architecture on the size, shape, and intrinsic viscosity of chains in polymer solutions: A molecular simulation study, F Khabaz and R Khare, JOURNAL OF CHEMICAL PHYSICS, 141, 214904 (2014). (DOI: 10.1063/1.4902052) (abstract)
Integrated experimental and computational studies of deformation of single crystal copper at high strain rates, S Rawat and S Chandra and VM Chavan and S Sharma and M Warrier and S Chaturvedi and RJ Patel, JOURNAL OF APPLIED PHYSICS, 116, 213507 (2014). (DOI: 10.1063/1.4903734) (abstract)
Shock response of He bubbles in single crystal Cu, B Li and L Wang and JC E and HH Ma and SN Luo, JOURNAL OF APPLIED PHYSICS, 116, 213506 (2014). (DOI: 10.1063/1.4903732) (abstract)
Experimental and modeling study on charge storage/transfer mechanism of graphene-based supercapacitors, S Ban and X Jing and HJ Zhou and L Zhang and JJ Zhang, JOURNAL OF POWER SOURCES, 268, 604-609 (2014). (DOI: 10.1016/j.jpowsour.2014.06.037) (abstract)
GneimoSim: A Modular Internal Coordinates Molecular Dynamics Simulation Package, AB Larsen and JR Wagner and S Kandel and R Salomon-Ferrer and N Vaidehi and A Jain, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 2245-2255 (2014). (DOI: 10.1002/jcc.23743) (abstract)
Origins of thermal conductivity changes in strained crystals, KD Parrish and A Jain and JM Larkin and WA Saidi and AJH McGaughey, PHYSICAL REVIEW B, 90, 235201 (2014). (DOI: 10.1103/PhysRevB.90.235201) (abstract)
Identification of structural motifs as tunneling two-level systems in amorphous alumina at low temperatures, AP Paz and IV Lebedeva and IV Tokatly and A Rubio, PHYSICAL REVIEW B, 90, 224202 (2014). (DOI: 10.1103/PhysRevB.90.224202) (abstract)
Model for Self-Rolling of an Aluminosilicate Sheet into a Single-Walled Imogolite Nanotube, RI Gonzalez and R Ramirez and J Rogan and JA Valdivia and F Munoz and F Valencia and M Ramirez and M Kiwi, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 28227-28233 (2014). (DOI: 10.1021/jp508637q) (abstract)
Ionic Liquids at Nonane-Water Interfaces: Molecular Dynamics Studies, S Palchowdhury and BL Bhargava, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 13930-13939 (2014). (DOI: 10.1021/jp508950k) (abstract)
Argon-Beam-Induced Defects in a Silica-Supported Single-Walled Carbon Nanotube, AD Bobadilla and JM Seminario, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 28299-28307 (2014). (DOI: 10.1021/jp5098074) (abstract)
Origins of Folding Instabilities on Polycrystalline Metal Surfaces, N Beckmann and PA Romero and D Linsler and M Dienwiebel and U Stolz and M Moseler and P Gumbsch, PHYSICAL REVIEW APPLIED, 2, 064004 (2014). (DOI: 10.1103/PhysRevApplied.2.064004) (abstract)
Beyond nuclear "pasta" : Phase transitions and neutrino opacity of new "pasta" phases, PN Alcain and PAG Molinelli and CO Dorso, PHYSICAL REVIEW C, 90, 065803 (2014). (DOI: 10.1103/PhysRevC.90.065803) (abstract)
Molecular statics simulations of intergranular fracture along I 11 pound tilt grain boundaries in copper bicrystals, CB Cui and HG Beom, JOURNAL OF MATERIALS SCIENCE, 49, 8355-8364 (2014). (DOI: 10.1007/s10853-014-8545-0) (abstract)
Lubricant depletion due to moving laser heating: A molecular dynamics simulation study, B Li and CH Wong, TRIBOLOGY INTERNATIONAL, 80, 41-48 (2014). (DOI: 10.1016/j.triboint.2014.06.020) (abstract)
A study on the vibration induced transport of nanoabrasives in liquid medium, S James and MM Sundaram, POWDER TECHNOLOGY, 268, 150-157 (2014). (DOI: 10.1016/j.powtec.2014.08.032) (abstract)
Effect of boundary conditions on the MD simulation of nanoindentation, M Yaghoobi and GZ Voyiadjis, COMPUTATIONAL MATERIALS SCIENCE, 95, 626-636 (2014). (DOI: 10.1016/j.commatsci.2014.08.013) (abstract)
Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide, S Huygh and A Bogaerts and ACT van Duin and EC Neyts, COMPUTATIONAL MATERIALS SCIENCE, 95, 579-591 (2014). (DOI: 10.1016/j.commatsci.2014.07.056) (abstract)
Amorphization anisotropy and the internal of amorphous layer in diamond nanoscale friction, N Yang and WJ Zong and ZQ Li and T Sun, COMPUTATIONAL MATERIALS SCIENCE, 95, 551-556 (2014). (DOI: 10.1016/j.commatsci.2014.08.040) (abstract)
Crystallization of supercooled liquid and glassy Fe thin films, VV Hoang and NT Long and DN Son, COMPUTATIONAL MATERIALS SCIENCE, 95, 491-501 (2014). (DOI: 10.1016/j.commatsci.2014.08.020) (abstract)
The effects of adhesive strength and load on material transfer in nanoscale wear, XL Hu and S Sundararajan and A Martini, COMPUTATIONAL MATERIALS SCIENCE, 95, 464-469 (2014). (DOI: 10.1016/j.commatsci.2014.08.014) (abstract)
Molecular dynamics study of the micro-spallation of single crystal tin, Y Liao and MZ Xiang and XG Zeng and J Chen, COMPUTATIONAL MATERIALS SCIENCE, 95, 89-98 (2014). (DOI: 10.1016/j.commatsci.2014.07.014) (abstract)
Structural evolution of nanoparticles under picosecond stress wave consolidation, C Li and K Burney and K Bergler and XW Wang, COMPUTATIONAL MATERIALS SCIENCE, 95, 74-83 (2014). (DOI: 10.1016/j.commatsci.2014.07.036) (abstract)
Microstructure- and surface orientation-dependent mechanical behaviors of Ag nanowires under bending, SB Zhang, COMPUTATIONAL MATERIALS SCIENCE, 95, 53-62 (2014). (DOI: 10.1016/j.commatsci.2014.07.016) (abstract)
Effects of Interfacial Bonding on Friction and Wear at Silica/Silica Interfaces, A Li and Y Liu and I Szlufarska, TRIBOLOGY LETTERS, 56, 481-490 (2014). (DOI: 10.1007/s11249-014-0425-x) (abstract)
How to identify dislocations in molecular dynamics simulations?, D Li and FC Wang and ZY Yang and YP Zhao, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 57, 2177-2187 (2014). (DOI: 10.1007/s11433-014-5617-8) (abstract)
MECHANICAL BEHAVIOR OF CRUMPLED SHEET MATERIALS SUBJECTED TO UNIAXIAL COMPRESSION, EA Korznikova and JA Baimova and SV Dmitriev and AV Korznikov and RR Mulyukov, REVIEWS ON ADVANCED MATERIALS SCIENCE, 39, 92-98 (2014). (abstract)
Atomic Scale Mechanisms of Friction Reduction and Wear Protection by Graphene, A Klemenz and L Pastewka and SG Balakrishna and A Caron and R Bennewitz and M Moseler, NANO LETTERS, 14, 7145-7152 (2014). (DOI: 10.1021/nl5037403) (abstract)
Accelerating the Design of Solar Thermal Fuel Materials through High Throughput Simulations, Y Liu and JC Grossman, NANO LETTERS, 14, 7046-7050 (2014). (DOI: 10.1021/nl5034073) (abstract)
Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose I-beta: a first-principles investigation, FL Dri and SL Shang and LG Hector and P Saxe and ZK Liu and RJ Moon and PD Zavattieri, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 085012 (2014). (DOI: 10.1088/0965-0393/22/8/085012) (abstract)
Simultaneous Quantification of Indium and Nitrogen Concentration in InGaNAs Using HAADF-STEM, T Grieb and K Muller and E Cadel and A Beyer and M Schowalter and E Talbot and K Volz and A Rosenauer, MICROSCOPY AND MICROANALYSIS, 20, 1740-1752 (2014). (DOI: 10.1017/S1431927614013051) (abstract)
Strong mechanical coupling between the carbon nanotube and the inner streaming water flow, YD Kuang and SQ Shi, MICROFLUIDICS AND NANOFLUIDICS, 17, 1053-1060 (2014). (DOI: 10.1007/s10404-014-1391-1) (abstract)
Modelling self trapping and trap mutation in tungsten using DFT and Molecular Dynamics with an empirical potential based on DFT, J Boisse and C Domain and CS Becquart, JOURNAL OF NUCLEAR MATERIALS, 455, 10-15 (2014). (DOI: 10.1016/j.jnucmat.2014.02.031) (abstract)
Buckling of Cu-Zr-based metallic glasses nanowires: molecular dynamics study of surface effects, J Wachter and G Gutierrez and A Zuniga and R Palma, JOURNAL OF MATERIALS SCIENCE, 49, 8051-8056 (2014). (DOI: 10.1007/s10853-014-8512-9) (abstract)
Fabric and Effective Stress Distribution in Internally Unstable Soils, T Shire and C O'Sullivan and KJ Hanley and RJ Fannin, JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING, 140, 04014072 (2014). (DOI: 10.1061/(ASCE)GT.1943-5606.0001184) (abstract)
Adjoint design sensitivity analysis of molecular dynamics in parallel computing environment, HL Jang and JH Kim and Y Park and S Cho, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 10, 379-394 (2014). (DOI: 10.1007/s10999-014-9253-2) (abstract)
Static and dynamic behavior of water droplet on solid surfaces with pillar-type nanostructures from molecular dynamics simulation, D Niu and GH Tang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 79, 647-654 (2014). (DOI: 10.1016/j.ijheatmasstransfer.2014.08.047) (abstract)
Three-dimensional protein structure prediction: Methods and computational strategies, M Dorn and MBE Silva and LS Buriol and LC Lamb, COMPUTATIONAL BIOLOGY AND CHEMISTRY, 53, 251-276 (2014). (DOI: 10.1016/j.compbiolchem.2014.10.001) (abstract)
Investigation of the shape transferability of nanoscale multi-tip diamond tools in the diamond turning of nanostructures, XC Luo and Z Tong and YC Liang, APPLIED SURFACE SCIENCE, 321, 495-502 (2014). (DOI: 10.1016/j.apsusc.2014.10.052) (abstract)
Identification of Secondary Dislocations by Singular Value Decomposition of the Nye Tensor, FZ Dai and WZ Zhang, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 27, 1078-1082 (2014). (DOI: 10.1007/s40195-014-0123-6) (abstract)
Wetting and spreading of long-chain ZDOL polymer nanodroplet on graphene-coated amorphous carbon, V Sorkin and YW Zhang, SURFACE SCIENCE, 630, 71-77 (2014). (DOI: 10.1016/j.susc.2014.07.004) (abstract)
Effect of hydrogenation on graphene thermal transport, G Barbarino and C Melis and L Colombo, CARBON, 80, 167-173 (2014). (DOI: 10.1016/j.carbon.2014.08.052) (abstract)
Superlubricity-activated thinning of graphite flakes compressed by passivated crystalline silicon substrates for graphene exfoliation, A Shakouri and J Yeo and TY Ng and ZS Liu and H Taylor, CARBON, 80, 68-74 (2014). (DOI: 10.1016/j.carbon.2014.08.026) (abstract)
Orientation-dependent crystal instability of gamma-TiAl in nanoindentation investigated by a multiscale interatomic potential finite-element model, K Xiong and XH Liu and JF Gu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 085013 (2014). (DOI: 10.1088/0965-0393/22/8/085013) (abstract)
A new mechanism for twin growth in Mg alloys, A Luque and M Ghazisaeidi and WA Curtin, ACTA MATERIALIA, 81, 442-456 (2014). (DOI: 10.1016/j.actamat.2014.08.052) (abstract)
Kelvin-Helmholtz instability in dusty plasma medium: Fluid and particle approach, S Tiwari and V Dharodi and A Das and P Kaw and A Sen, JOURNAL OF PLASMA PHYSICS, 80, 817-823 (2014). (DOI: 10.1017/S0022377814000397) (abstract)
Constant pressure hybrid Monte Carlo simulations in GROMACS, M Fernandez-Pendas and B Escribano and T Radivojevic and E Akhmatskaya, JOURNAL OF MOLECULAR MODELING, 20, 2487 (2014). (DOI: 10.1007/s00894-014-2487-y) (abstract)
Development of lattice inversion modified embedded atom method and its applications, X Duan and B Zhou and R Chen and H Zhou and Y Wen and B Shan, CURRENT APPLIED PHYSICS, 14, 1794-1802 (2014). (DOI: 10.1016/j.cap.2014.10.014) (abstract)
Molecular dynamics investigation of the effect of copper nanoparticle on the solid contact between friction surfaces, CZ Hu and ML Bai and JZ Lv and H Liu and XJ Li, APPLIED SURFACE SCIENCE, 321, 302-309 (2014). (DOI: 10.1016/j.apsusc.2014.10.006) (abstract)
C-60-Mediated Molecular Shape Sorting: Separation and Purification of Geometrical Isomers, M Rana and RB Reddy and BB Rath and UK Gautam, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 53, 13523-13527 (2014). (DOI: 10.1002/anie.201408981) (abstract)
Kokkos: Enabling manycore performance portability through polymorphic memory access patterns, HC Edwards and CR Trott and D Sunderland, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 74, 3202-3216 (2014). (DOI: 10.1016/j.jpdc.2014.07.003) (abstract)
Evidence for cooling-rate-dependent icosahedral short-range order in a Cu-Zr-Al metallic glass, H Hermann and U Kuhn and H Wendrock and V Kokotin and B Schwarz, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 47, 1906-1911 (2014). (DOI: 10.1107/S1600576714021232) (abstract)
Modeling Interfacial Glass-Water Reactions: Recent Advances and Current Limitations, EM Pierce and P Frugier and LJ Criscenti and KD Kwon and SN Kerisit, INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE, 5, 421-435 (2014). (DOI: 10.1111/ijag.12077) (abstract)
On flow characteristics of liquid-solid mixed-phase nanofluid inside nanochannels, H Aminfar and N Razmara and M Mohammadpourfard, APPLIED MATHEMATICS AND MECHANICS-ENGLISH EDITION, 35, 1541-1554 (2014). (DOI: 10.1007/s10483-014-1889-6) (abstract)
Bubble evolution and properties in homogeneous nucleation simulations, R Angelil and J Diemand and KK Tanaka and H Tanaka, PHYSICAL REVIEW E, 90, 063301 (2014). (DOI: 10.1103/PhysRevE.90.063301) (abstract)
Effect of Nanostructures on the Meniscus Shape and Disjoining Pressure of Ultrathin Liquid Film, H Hu and CR Weinberger and Y Sun, NANO LETTERS, 14, 7131-7137 (2014). (DOI: 10.1021/nl5037066) (abstract)
Surface Adsorption in Nonpolarizable Atomic Models, JK Whitmer and AA Joshi and RJ Carlton and NL Abbott and JJ de Pablo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 5616-5624 (2014). (DOI: 10.1021/ct5005406) (abstract)
The Theory of Ultra-Coarse-Graining. 2. Numerical Implementation, A Davtyan and JF Dama and AV Sinitskiy and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 5265-5275 (2014). (DOI: 10.1021/ct500834t) (abstract)
Adsorption and Diffusion of Shale Gas Reservoirs in Modeled Clay Minerals at Different Geological Depths, ZQ Zhai and XQ Wang and X Jin and L Sun and JM Li and DP Cao, ENERGY & FUELS, 28, 7467-7473 (2014). (DOI: 10.1021/ef5023434) (abstract)
Molecular Simulation of Bulk Organic Matter in Type II Shales in the Middle of the Oil Formation Window, J Collell and P Ungerer and G Galliero and M Yiannourakou and F Montel and M Pujol, ENERGY & FUELS, 28, 7457-7466 (2014). (DOI: 10.1021/ef5021632) (abstract)
KINETICS OF NECK FORMATION DURING NANOPARTICLE SINTERING: APPROACH OF DIMENSIONALITY REDUCTION, A Dutta, REVIEWS ON ADVANCED MATERIALS SCIENCE, 39, 25-33 (2014). (abstract)
A complete and efficient CUDA-sharing solution for HPC clusters, AJ Pena and C Reano and F Silla and R Mayo and ES Quintana-Orti and J Duato, PARALLEL COMPUTING, 40, 574-588 (2014). (DOI: 10.1016/j.parco.2014.09.011) (abstract)
Lignin Hydrolysis and Phosphorylation Mechanism during Phosphoric Acid- Acetone Pretreatment: A DFT Study, W Qin and LN Wu and ZM Zheng and CQ Dong and YP Yang, MOLECULES, 19, 21335-21349 (2014). (DOI: 10.3390/molecules191221335) (abstract)
Channel diffusion in a lithium-potassium metasilicate glass using the isoconfigurational ensemble: Towards a scenario for the mixed alkali effect, C Balbuena and MA Frechero and RA Montani, JOURNAL OF NON- CRYSTALLINE SOLIDS, 405, 124-128 (2014). (DOI: 10.1016/j.jnoncrysol.2014.09.001) (abstract)
Electromechanics of graphene spirals, T Korhonen and P Koskinena, AIP ADVANCES, 4, 127125 (2014). (DOI: 10.1063/1.4904219) (abstract)
Effect of van der Waals forces on thermal conductance at the interface of a single-wall carbon nanotube array and silicon, Y Feng and J Zhu and DW Tang, AIP ADVANCES, 4, 127118 (2014). (DOI: 10.1063/1.4904099) (abstract)
Dirac Cones in two-dimensional conjugated polymer networks, JJ Adjizian and P Briddon and B Humbert and JL Duvail and P Wagner and C Adda and C Ewels, NATURE COMMUNICATIONS, 5, 5842 (2014). (DOI: 10.1038/ncomms6842) (abstract)
MOLECULAR DYNAMICS STUDY OF PTX ADSORPTION ONTO N-DOPED GRAPHENE IN VACUUM AND AQUEOUS ENVIRONMENTS, A Azizi and S Ebrahimi, NANO, 9, 1450088 (2014). (DOI: 10.1142/S179329201450088X) (abstract)
Hydrogen diffusion in tungsten: A molecular dynamics study, YN Liu and TF Wu and Y Yu and XC Li and XL Shu and GH Lu, JOURNAL OF NUCLEAR MATERIALS, 455, 676-680 (2014). (DOI: 10.1016/j.jnucmat.2014.09.003) (abstract)
Molecular dynamics simulation of helium cluster diffusion and bubble formation in bulk tungsten, XC Li and XL Shu and P Tao and Y Yu and GJ Niu and YP Xu and F Gao and GN Luo, JOURNAL OF NUCLEAR MATERIALS, 455, 544-548 (2014). (DOI: 10.1016/j.jnucmat.2014.08.028) (abstract)
Hydrogen diffusion along grain boundaries in erbium oxide coatings, W Mao and T Chikada and A Suzuki and T Terai, JOURNAL OF NUCLEAR MATERIALS, 455, 360-365 (2014). (DOI: 10.1016/j.jnucmat.2014.06.063) (abstract)
A Langevin dynamics study of nanojets, N Gopan and SP Sathian, JOURNAL OF MOLECULAR LIQUIDS, 200, 246-258 (2014). (DOI: 10.1016/j.molliq.2014.10.009) (abstract)
Characterization of the Flory-Huggins interaction parameter of polymer thermodynamics, TH Russell and BJ Edwards and B Khomami, EPL, 108, 66003 (2014). (DOI: 10.1209/0295-5075/108/66003) (abstract)
A coarse-grained simulation for tensile behavior of 2D Au nanocrystal superlattices, XP Liu and Y Ni and LH He, NANOTECHNOLOGY, 25, 475704 (2014). (DOI: 10.1088/0957-4484/25/47/475704) (abstract)
Morphology and molecular bridging in comb- and star-shaped diblock copolymers, KE Hart and LJ Abbott and M Lisal and CM Colina, JOURNAL OF CHEMICAL PHYSICS, 141, 204902 (2014). (DOI: 10.1063/1.4902051) (abstract)
On the time scale associated with Monte Carlo simulations, KM Bal and EC Neyts, JOURNAL OF CHEMICAL PHYSICS, 141, 204104 (2014). (DOI: 10.1063/1.4902136) (abstract)
Pressure-Induced Conformation Transition of o-Phenylene Solvated in Bulk Hydrocarbons, M Riello and G Doni and SV Filip and M Gold and A De Vita, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 13689-13696 (2014). (DOI: 10.1021/jp5096272) (abstract)
Ellipsoidal Janus Nanoparticles Assembled at Spherical Oil/Water Interfaces, XC Luu and A Striolo, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 13737-13743 (2014). (DOI: 10.1021/jp5085422) (abstract)
Coarse-Grained Modeling of Peptidic/PDMS Triblock Morphology, JC Johnson and LTJ Korley and M Tsige, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 13718-13728 (2014). (DOI: 10.1021/jp506553v) (abstract)
Shot noise variation within ensembles of gold atomic break junctions at room temperature, R Chen and M Matt and F Pauly and P Nielaba and JC Cuevas and D Natelson, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 474204 (2014). (DOI: 10.1088/0953-8984/26/47/474204) (abstract)
Atomistic simulation of ion track formation in UO2, VV Pisarev and SV Starikov, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 475401 (2014). (DOI: 10.1088/0953-8984/26/47/475401) (abstract)
Phonon transport on two-dimensional graphene/boron nitride superlattices, TS Zhu and E Ertekin, PHYSICAL REVIEW B, 90, 195209 (2014). (DOI: 10.1103/PhysRevB.90.195209) (abstract)
How Thick Is the Polymer Interphase in Nanocomposites? Probing It by Local Stress Anisotropy and Gas Solubility, E Voyiatzis and M Rahimi and F Muller-Plathe and MC Bohm, MACROMOLECULES, 47, 7878-7889 (2014). (DOI: 10.1021/ma500556q) (abstract)
Elastic and structural properties and buckling behavior of single- walled carbon nanotubes under chemical adsorption of atomic oxygen and hydroxyl, R Ansari and S Ajori and A Ameri, CHEMICAL PHYSICS LETTERS, 616, 120-125 (2014). (DOI: 10.1016/j.cplett.2014.10.036) (abstract)
Tunable thermal conductivity in silicon twinning superlattice nanowires, SY Xiong and YA Kosevich and K Saaskilahti and YX Ni and S Volz, PHYSICAL REVIEW B, 90, 195439 (2014). (DOI: 10.1103/PhysRevB.90.195439) (abstract)
Universal interfacial thermal resistance at high frequencies, A Rajabpour and S Volz, PHYSICAL REVIEW B, 90, 195444 (2014). (DOI: 10.1103/PhysRevB.90.195444) (abstract)
Shaping van der Waals nanoribbons via torsional constraints: Scrolls, folds and supercoils, A Shahabi and HL Wang and M Upmanyu, SCIENTIFIC REPORTS, 4, 7004 (2014). (DOI: 10.1038/srep07004) (abstract)
Aggregation of nanoparticles on one and two-component bilayer membranes, DL Cheung, JOURNAL OF CHEMICAL PHYSICS, 141, 194908 (2014). (DOI: 10.1063/1.4901740) (abstract)
The role of particle shape in active depletion, J Harder and SA Mallory and C Tung and C Valeriani and A Cacciuto, JOURNAL OF CHEMICAL PHYSICS, 141, 194901 (2014). (DOI: 10.1063/1.4900720) (abstract)
Direct simulations of homogeneous bubble nucleation: Agreement with classical nucleation theory and no local hot spots, J Diemand and R Angelil and KK Tanaka and H Tanaka, PHYSICAL REVIEW E, 90, 052407 (2014). (DOI: 10.1103/PhysRevE.90.052407) (abstract)
Classical Mobility of Highly Mobile Crystal Defects, TD Swinburne and SL Dudarev and AP Sutton, PHYSICAL REVIEW LETTERS, 113, 215501 (2014). (DOI: 10.1103/PhysRevLett.113.215501) (abstract)
Atomistic Description of the Solubilisation of Testosterone Propionate in a Sodium Dodecyl Sulfate Micelle, DT Allen and Y Saaka and MJ Lawrence and CD Lorenz, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 13192-13201 (2014). (DOI: 10.1021/jp508488c) (abstract)
Molecular simulation of self-assembly structure and interfacial interaction for SDBS adsorption on graphene, HY Sun and XN Yang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 462, 82-89 (2014). (DOI: 10.1016/j.colsurfa.2014.08.013) (abstract)
Nonlinear dynamic response of glass-forming liquids to random pinning, W Kob and D Coslovich, PHYSICAL REVIEW E, 90, 052305 (2014). (DOI: 10.1103/PhysRevE.90.052305) (abstract)
Nanometer-resolved mechanical properties around GaN crystal surface steps, J Buchwald and M Sarmanova and B Rauschenbach and SG Mayr, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 5, 2164-2170 (2014). (DOI: 10.3762/bjnano.5.225) (abstract)
Molecular dynamic simulation for nanometric cutting of single-crystal face-centered cubic metals, YH Huang and WJ Zong, NANOSCALE RESEARCH LETTERS, 9, 622 (2014). (DOI: 10.1186/1556-276X-9-622) (abstract)
The role of grain boundary structure and crystal orientation on crack growth asymmetry in aluminum, I Adlakha and MA Tschopp and KN Solanki, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 618, 345-354 (2014). (DOI: 10.1016/j.msea.2014.08.083) (abstract)
An important mechanism for thermal rectification in graded nanowires, YY Liu and WX Zhou and LM Tang and KQ Chen, APPLIED PHYSICS LETTERS, 105, 203111 (2014). (DOI: 10.1063/1.4902427) (abstract)
Highly anisotropic slip-behavior of pyramidal I < c plus a > dislocations in hexagonal close-packed magnesium, YZ Tang and JA El- Awady, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 618, 424-432 (2014). (DOI: 10.1016/j.msea.2014.09.032) (abstract)
Transformation of shear loop into prismatic loops during bypass of an array of impenetrable particles by edge dislocations, S Groh, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 618, 29-36 (2014). (DOI: 10.1016/j.msea.2014.08.079) (abstract)
Thickness dependence of properties and structure of ultrathin tetrahedral amorphous carbon films: A molecular dynamics simulation, XW Li and SP Xu and PL Ke and AY Wang, SURFACE & COATINGS TECHNOLOGY, 258, 938-942 (2014). (DOI: 10.1016/j.surfcoat.2014.07.054) (abstract)
Correlation between atomic-level structure, packing efficiency and glass-forming ability in Cu-Zr metallic glasses, KN Lad, JOURNAL OF NON-CRYSTALLINE SOLIDS, 404, 55-60 (2014). (DOI: 10.1016/j.jnoncrysol.2014.07.035) (abstract)
Structural relaxation in glassy polymers predicted by soft modes: a quantitative analysis, A Smessaert and J Rottler, SOFT MATTER, 10, 8533-8541 (2014). (DOI: 10.1039/c4sm01438c) (abstract)
Evaluation of the constant potential method in simulating electric double-layer capacitors, ZX Wang and Y Yang and DL Olmsted and M Asta and BB Laird, JOURNAL OF CHEMICAL PHYSICS, 141, 184102 (2014). (DOI: 10.1063/1.4899176) (abstract)
Vapor deposition of water on graphitic surfaces: Formation of amorphous ice, bilayer ice, ice I, and liquid water, L Lupi and N Kastelowitz and V Molinero, JOURNAL OF CHEMICAL PHYSICS, 141, 18C508 (2014). (DOI: 10.1063/1.4895543) (abstract)
Premelting, fluctuations, and coarse-graining of water-ice interfaces, DT Limmer and D Chandler, JOURNAL OF CHEMICAL PHYSICS, 141, 18C505 (2014). (DOI: 10.1063/1.4895399) (abstract)
Large permeabilities of hourglass nanopores: From hydrodynamics to single file transport, S Gravelle and L Joly and C Ybert and L Bocquet, JOURNAL OF CHEMICAL PHYSICS, 141, 18C526 (2014). (DOI: 10.1063/1.4897253) (abstract)
Homogeneous ice nucleation evaluated for several water models, JR Espinosa and E Sanz and C Valeriani and C Vega, JOURNAL OF CHEMICAL PHYSICS, 141, 18C529 (2014). (DOI: 10.1063/1.4897524) (abstract)
Alternating brittle and ductile response of coherent twin boundaries in nanotwinned metals, T Sinha and Y Kulkarni, JOURNAL OF APPLIED PHYSICS, 116, 183505 (2014). (DOI: 10.1063/1.4901472) (abstract)
Nanoscale phononic interconnects in THz frequencies, AP Sgouros and MR Neupane and MM Sigalas and N Aravantinos-Zafiris and RK Lake, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 23355-23364 (2014). (DOI: 10.1039/c4cp02328e) (abstract)
Damage in spherical cellular membrane generated by the shock waves: Coarse-grained molecular dynamics simulation of lipid vesicle, Y Sliozberg and T Chantawansri, JOURNAL OF CHEMICAL PHYSICS, 141, 184904 (2014). (DOI: 10.1063/1.4901130) (abstract)
Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase, M Rossi and HC Liu and F Paesani and J Bowman and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 141, 181101 (2014). (DOI: 10.1063/1.4901214) (abstract)
Theoretical determination of anisotropic thermal conductivity for initially defect-free and defective TATB single crystals, MP Kroonblawd and TD Sewell, JOURNAL OF CHEMICAL PHYSICS, 141, 184501 (2014). (DOI: 10.1063/1.4901206) (abstract)
Origins of the non-exponential reorientation dynamics of nanoconfined water, AC Fogarty and E Duboue-Dijon and D Laage and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 141, 18C523 (2014). (DOI: 10.1063/1.4896983) (abstract)
Wetting transparency of graphene in water, J Driskill and D Vanzo and D Bratko and A Luzar, JOURNAL OF CHEMICAL PHYSICS, 141, 18C517 (2014). (DOI: 10.1063/1.4895541) (abstract)
Stiffness and strength of oxygen-functionalized graphene with vacancies, A Zandiatashbar and E Ban and RC Picu, JOURNAL OF APPLIED PHYSICS, 116, 184308 (2014). (DOI: 10.1063/1.4901580) (abstract)
Thermal transport properties of graphene nanomeshes, L Hu and D Maroudas, JOURNAL OF APPLIED PHYSICS, 116, 184304 (2014). (DOI: 10.1063/1.4901335) (abstract)
Relative importance of grain boundaries and size effects in thermal conductivity of nanocrystalline materials, HC Dong and B Wen and R Melnik, SCIENTIFIC REPORTS, 4, 7037 (2014). (DOI: 10.1038/srep07037) (abstract)
Shock Loading of Granular Ni/Al Composites. Part 1: Mechanics of Loading, MJ Cherakara and TC Germann and EM Kober and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 26377-26386 (2014). (DOI: 10.1021/jp507795w) (abstract)
Friction in (Im-) Miscible Polymer Brush Systems and the Role of Transverse Polymer Tilting, S de Beer and MH Muser, MACROMOLECULES, 47, 7666-7673 (2014). (DOI: 10.1021/ma501718b) (abstract)
Dislocation creation and void nucleation in FCC ductile metals under tensile loading: A general microscopic picture, WW Pang and P Zhang and GC Zhang and AG Xu and XG Zhao, SCIENTIFIC REPORTS, 4, 6981 (2014). (DOI: 10.1038/srep06981) (abstract)
Reconstruction mechanisms of tantalum oxide coatings with low concentrations of silver for high temperature tribological applications, DS Stone and H Gao and C Chantharangsi and C Paksunchai and M Bischof and A Martini and SM Aouadi, APPLIED PHYSICS LETTERS, 105, 191607 (2014). (DOI: 10.1063/1.4901817) (abstract)
Large-amplitude thermal oscillations in defected, tilted nanocolumns, BC Hubartt and JG Amar, APPLIED PHYSICS LETTERS, 105, 193107 (2014). (DOI: 10.1063/1.4901741) (abstract)
Thermal conductance of the junction between single-walled carbon nanotubes, L Hu and AJH McGaughey, APPLIED PHYSICS LETTERS, 105, 193104 (2014). (DOI: 10.1063/1.4902074) (abstract)
Preferential sites for InAsP/InP quantum wire nucleation using molecular dynamics, B Nunez-Moraleda and J Pizarro and E Guerrero and MP Guerrero-Lebrero and A Yanez and SI Molina and PL Galindo, EUROPEAN PHYSICAL JOURNAL B, 87, 263 (2014). (DOI: 10.1140/epjb/e2014-50052-2) (abstract)
Thermophysical and anion diffusion properties of (U-x,Th1-x)O-2, MWD Cooper and ST Murphy and PCM Fossati and MJD Rushton and RW Grimes, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 470, 20140427 (2014). (DOI: 10.1098/rspa.2014.0427) (abstract)
Recognizing molecular patterns by machine learning: An agnostic structural definition of the hydrogen bond, P Gasparotto and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 141, 174110 (2014). (DOI: 10.1063/1.4900655) (abstract)
Thermal noise in confined fluids, T Sanghi and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 141, 174707 (2014). (DOI: 10.1063/1.4900501) (abstract)
A coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions, S Markutsya and MH Lamm, JOURNAL OF CHEMICAL PHYSICS, 141, 174107 (2014). (DOI: 10.1063/1.4898625) (abstract)
Triplet correlation functions in liquid water, D Dhabal and M Singh and KT Wikfeldt and C Chakravarty, JOURNAL OF CHEMICAL PHYSICS, 141, 174504 (2014). (DOI: 10.1063/1.4898755) (abstract)
Thermal Conductivity of Supercooled Water: An Equilibrium Molecular Dynamics Exploration, NJ English and JS Tse, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 3819-3824 (2014). (DOI: 10.1021/jz5016179) (abstract)
Molecular modeling of epoxide-amine systems: Topological cure conversion limit and its influence on material properties, Y Chen and JYH Chia and ZC Su and TE Tay and VBC Tan, POLYMER, 55, 6124-6131 (2014). (DOI: 10.1016/j.polymer.2014.09.037) (abstract)
Exploration of the transition temperatures and crystal structure of highly crystalline poly(1,3-cyclohexadiene): An experimental and computational investigation, B Schatschneider and RT Mathers and RH Gee and NM Wonderling, POLYMER, 55, 6085-6090 (2014). (DOI: 10.1016/j.polymer.2014.09.055) (abstract)
Direct in situ observations of single Fe atom catalytic processes and anomalous diffusion at graphene edges, J Zhao and QM Deng and SM Avdoshenko and L Fu and J Eckert and MH Ruemmeli, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 111, 15641-15646 (2014). (DOI: 10.1073/pnas.1412962111) (abstract)
Molecular Structure of Poly(methyl methacrylate) Surface II: Effect of Stereoregularity Examined through All-Atom Molecular Dynamics, KC Jha and H Zhu and A Dhinojwala and M Tsige, LANGMUIR, 30, 12775-12785 (2014). (DOI: 10.1021/la5023328) (abstract)
Effects of hydrogen and impurities on void nucleation in copper: simulation point of view, MG Ganchenkova and YN Yagodzinskyy and VA Borodin and H Hanninen, PHILOSOPHICAL MAGAZINE, 94, 3522-3548 (2014). (DOI: 10.1080/14786435.2014.962642) (abstract)
Predicting fatigue resistance of nano-twinned materials: Part I - Role of cyclic slip irreversibility and Peierls stress, PB Chowdhury and H Sehitoglu and RG Rateick, INTERNATIONAL JOURNAL OF FATIGUE, 68, 277-291 (2014). (DOI: 10.1016/j.ijfatigue.2014.05.014) (abstract)
Molecular dynamics simulation of fatigue crack propagation in bcc iron under cyclic loading, L Ma and SF Xiao and HQ Deng and WY Hu, INTERNATIONAL JOURNAL OF FATIGUE, 68, 253-259 (2014). (DOI: 10.1016/j.ijfatigue.2014.04.010) (abstract)
Accelerating dissipative particle dynamics simulations on GPUs: Algorithms, numerics and applications, YH Tang and GE Karniadakis, COMPUTER PHYSICS COMMUNICATIONS, 185, 2809-2822 (2014). (DOI: 10.1016/j.cpc.2014.06.015) (abstract)
Relationship between thermal conductivity and framework architecture in MOF-5, LP Han and M Budge and PA Greaney, COMPUTATIONAL MATERIALS SCIENCE, 94, 292-297 (2014). (DOI: 10.1016/j.commatsci.2014.06.008) (abstract)
Buckling of ZnS-filled single-walled carbon nanotubes - The influence of aspect ratio, AO Monteiro and PMFJ Costa and PB Cachim and D Holec, CARBON, 79, 529-537 (2014). (DOI: 10.1016/j.carbon.2014.08.011) (abstract)
Combined CI-MD approach in formulation of engineering moduli of single layer graphene sheet, A Garg and V Vijayaraghavan and CH Wong and K Tai and K Sumithra and L Gao and PM Singru, SIMULATION MODELLING PRACTICE AND THEORY, 48, 93-111 (2014). (DOI: 10.1016/j.simpat.2014.07.008) (abstract)
Doping Graphene with Ferroelectric beta-PVDF Polymer Film: Density Functional Theory Calculation and Molecular Dynamics Simulation, N Lee and J Lee and T Ryu and Y Kim and Y Lansac and YH Jang, SCIENCE OF ADVANCED MATERIALS, 6, 2422-2427 (2014). (DOI: 10.1166/sam.2014.2221) (abstract)
Isotope and strain effects on thermal conductivity of silicon thin film, ZY Yang and R Feng and F Su and DY Hu and XB Ma, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 64, 204-210 (2014). (DOI: 10.1016/j.physe.2014.07.026) (abstract)
Concentration Dependent Viscosity of Monoclonal Antibody Solutions: Explaining Experimental Behavior in Terms of Molecular Properties, L Li and S Kumar and PM Buck and C Burns and J Lavoie and SK Singh and NW Warne and P Nichols and N Luksha and D Boardman, PHARMACEUTICAL RESEARCH, 31, 3161-3178 (2014). (DOI: 10.1007/s11095-014-1409-0) (abstract)
Liquid-like pseudoelasticity of sub-10-nm crystalline silver particles, J Sun and LB He and YC Lo and T Xu and HC Bi and LT Sun and Z Zhang and SX Mao and J Li, NATURE MATERIALS, 13, 1007-1012 (2014). (DOI: 10.1038/NMAT4105) (abstract)
Explaining why simple liquids are quasi-universal, AK Bacher and TB Schroder and JC Dyre, NATURE COMMUNICATIONS, 5, 5424 (2014). (DOI: 10.1038/ncomms6424) (abstract)
Quantifying Uncertainty in Multiscale Heat Conduction Calculations, P Marepalli and JY Murthy and B Qiu and XL Ruan, JOURNAL OF HEAT TRANSFER- TRANSACTIONS OF THE ASME, 136, 111301 (2014). (DOI: 10.1115/1.4027348) (abstract)
Bayesian uncertainty quantification in the evaluation of alloy properties with the cluster expansion method, J Kristensen and NJ Zabaras, COMPUTER PHYSICS COMMUNICATIONS, 185, 2885-2892 (2014). (DOI: 10.1016/j.cpc.2014.07.013) (abstract)
Interface thermal conductance and rectification in hybrid graphene/silicene monolayer, B Liu and JA Baimova and CD Reddy and SV Dmitriev and WK Law and XQ Feng and K Zhou, CARBON, 79, 236-244 (2014). (DOI: 10.1016/j.carbon.2014.07.064) (abstract)
Thermal Conductivity in Nanostructured Films: From Single Cellulose Nanocrystals to Bulk Films, JA Diaz and ZJ Ye and XW Wu and AL Moore and RJ Moon and A Martini and DJ Boday and JP Youngblood, BIOMACROMOLECULES, 15, 4096-4101 (2014). (DOI: 10.1021/bm501131a) (abstract)
Tailoring characteristic thermal stability of Ni-Au binary nanocrystals via structure and composition engineering: theoretical insights into structural evolution and atomic inter-diffusion, BQ Li and GZ Xing and HL Wang and RM Wang, AIP ADVANCES, 4, 117132 (2014). (DOI: 10.1063/1.4902341) (abstract)
Atomistic simulations of the interaction of alloying elements with grain boundaries in Mg, L Huber and J Rottler and M Militzer, ACTA MATERIALIA, 80, 194-204 (2014). (DOI: 10.1016/j.actamat.2014.07.047) (abstract)
Orientation dependent thermal conductivity in graphyne nanoribbons, CN Pan and XK Chen and LM Tang and KQ Chen, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 64, 129-133 (2014). (DOI: 10.1016/j.physe.2014.07.019) (abstract)
Molecular kinetic theory of boundary slip on textured surfaces by molecular dynamics simulations, LY Wang and FC Wang and FQ Yang and HA Wu, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 57, 2152-2160 (2014). (DOI: 10.1007/s11433-014-5586-y) (abstract)
A theoretical analysis of interface debonding for coated sphere with functionally graded interphase, SD Ben and JH Zhao and T Rabczuk, COMPOSITE STRUCTURES, 117, 288-297 (2014). (DOI: 10.1016/j.compstruct.2014.07.004) (abstract)
Molecular Dynamics Simulation of Mechanical Properties and Interaction Energy of Polythiophene/Polyethylene/Poly(p-phenylenevinylene) and CNTs Composites, E Zaminpayma, POLYMER COMPOSITES, 35, 2261-2268 (2014). (DOI: 10.1002/pc.22891) (abstract)
A novel method for studying the buckling of nanotubes considering geometrical imperfections, NMA Krishnan and D Ghosh, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 117, 945-953 (2014). (DOI: 10.1007/s00339-014-8489-x) (abstract)
On the thickness-dependent diffusion coefficient of perfluoropolyether lubricants on a thin diamond-like film, SKD Nath, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 117, 857-870 (2014). (DOI: 10.1007/s00339-014-8445-9) (abstract)
Atomistic simulations of displacement cascades in Y2O3 single crystal, M Dholakia and S Chandra and MC Valsakumar and SM Jaya, JOURNAL OF NUCLEAR MATERIALS, 454, 96-104 (2014). (DOI: 10.1016/j.jnucmat.2014.07.044) (abstract)
Nanoparticles aggregation in nanofluid flow through nanochannels: Insights from molecular dynamic study, H Aminfar and MA Jafarizadeh and N Razmara, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 25, 1450066 (2014). (DOI: 10.1142/S0129183114500661) (abstract)
Phase stability and in situ growth stresses in Ti/Nb thin films, L Wan and XX Yu and GB Thompson, ACTA MATERIALIA, 80, 490-497 (2014). (DOI: 10.1016/j.actamat.2014.07.046) (abstract)
Dislocation glide-controlled room-temperature plasticity in 6H-SiC single crystals, S Kiani and KWK Leung and V Radmilovic and AM Minor and JM Yang and DH Warner and S Kodambaka, ACTA MATERIALIA, 80, 400-406 (2014). (DOI: 10.1016/j.actamat.2014.07.066) (abstract)
Impact of grain boundary character on grain rotation, LA Barrales-Mora and JE Brandenburg and DA Molodov, ACTA MATERIALIA, 80, 141-148 (2014). (DOI: 10.1016/j.actamat.2014.07.049) (abstract)
Structural Changes During Lithiation and Delithiation of Si Anodes in Li-Ion Batteries: A Large Scale Molecular Dynamics Study, HS Lee and BJ Lee, METALS AND MATERIALS INTERNATIONAL, 20, 1003-1009 (2014). (DOI: 10.1007/s12540-014-6002-x) (abstract)
Atomistic nano-scale 3D simulations about effects of Cr percentage on the molecular dynamics parameters of Fe-9-12% Cr alloys at fusion reactor temperature conditions, T Korkut and S Sen, KERNTECHNIK, 79, 425-429 (2014). (DOI: 10.3139/124.110429) (abstract)
Effect of fission Xe on diffusion of oxygen and uranium in UO2: a molecular dynamics study, BL Deng and XF Tian and J Zhai and YF Hu, INDIAN JOURNAL OF PHYSICS, 88, 1183-1189 (2014). (DOI: 10.1007/s12648-014-0573-8) (abstract)
Phase Behavior of a Single Structured Ionomer Chain in Solution, D Aryal and T Etampawala and D Perahia and GS Grest, MACROMOLECULAR THEORY AND SIMULATIONS, 23, 543-549 (2014). (DOI: 10.1002/mats.201400046) (abstract)
ReaxFF Study of the Oxidation of Softwood Lignin in View of Carbon Fiber Production, A Beste, ENERGY & FUELS, 28, 7007-7013 (2014). (DOI: 10.1021/ef501901p) (abstract)
Mechanical Strength of Nanoporous Graphene as a Desalination Membrane, D Cohen-Tanugi and JC Grossman, NANO LETTERS, 14, 6171-6178 (2014). (DOI: 10.1021/nl502399y) (abstract)
Hydrodynamic shear thickening of particulate suspension under confinement, X Bian and S Litvinov and M Ellero and NJ Wagner, JOURNAL OF NON-NEWTONIAN FLUID MECHANICS, 213, 39-49 (2014). (DOI: 10.1016/j.jnnfm.2014.09.003) (abstract)
ATOMISTIC SIMULATION OF TORSIONAL VIBRATION AND PLASTIC DEFORMATION OF FIVE-FOLD TWINNED COPPER NANOWIRES, YG Zheng and YT Zhao and HF Ye and HW Zhang and YF Fu, INTERNATIONAL JOURNAL OF COMPUTATIONAL METHODS, 11, 1344010 (2014). (DOI: 10.1142/S0219876213440106) (abstract)
Thickness- and microstructure-dependent mechanical properties induced by surface layers in nanofilms, Y Park and S Hyun and E Koo, JAPANESE JOURNAL OF APPLIED PHYSICS, 53, 115202 (2014). (DOI: 10.7567/JJAP.53.115202) (abstract)
Molecular dynamics simulation of mechanical characteristics of CuZr bulk metallic glasses using uni-axial tensile loading technique, F Hussain and M Imran and M Rashid and H Ullah and A Shakoor and E Ahmad and SA Ahmad, PHYSICA SCRIPTA, 89, 115701 (2014). (DOI: 10.1088/0031-8949/89/11/115701) (abstract)
High-density polyethylene degradation into low molecular weight gases at 1823 K: An atomistic simulation, L Ramin and MHN Assadi and V Sahajwalla, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 110, 318-321 (2014). (DOI: 10.1016/j.jaap.2014.09.022) (abstract)
Anomalous surface states modify the size-dependent mechanical properties and fracture of silica nanowires, C Tang and LP Davila, NANOTECHNOLOGY, 25, 435702 (2014). (DOI: 10.1088/0957-4484/25/43/435702) (abstract)
Super Energy Absorption System Based on Nanofluidic Glycerol Solution, HL Liu and GX Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 25223-25233 (2014). (DOI: 10.1021/jp507411w) (abstract)
Evolution of plasticity in nanometric cutting of Fe single crystals, Y Gao and HM Urbassek, APPLIED SURFACE SCIENCE, 317, 6-10 (2014). (DOI: 10.1016/j.apsusc.2014.08.020) (abstract)
Role of anharmonic phonon scattering in the spectrally decomposed thermal conductance at planar interfaces, K Saaskilahti and J Oksanen and J Tulkki and S Volz, PHYSICAL REVIEW B, 90, 134312 (2014). (DOI: 10.1103/PhysRevB.90.134312) (abstract)
Simulations of silver-doped germanium-selenide glasses and their response to radiation, K Prasai and DA Drabold, NANOSCALE RESEARCH LETTERS, 9, 594 (2014). (DOI: 10.1186/1556-276X-9-594) (abstract)
Thermo-molecular orientation effects in fluids of dipolar dumbbells, CD Daub and PO Astrand and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 22097-22106 (2014). (DOI: 10.1039/c4cp03511a) (abstract)
Modeling of the self trapping of helium and the trap mutation in tungsten using DFT and empirical potentials based on DFT, J Boisse and A De Backer and C Domain and CS Becquart, JOURNAL OF MATERIALS RESEARCH, 29, 2374-2386 (2014). (DOI: 10.1557/jmr.2014.258) (abstract)
Icosahedral superclusters in Cu64Zr36 metallic glass, J Zemp and M Celino and B Schonfeld and JF Loffler, PHYSICAL REVIEW B, 90, 144108 (2014). (DOI: 10.1103/PhysRevB.90.144108) (abstract)
Graphene and nano-diamond synthesis in expansions of molten liquid carbon, N Ileri and N Goldman, JOURNAL OF CHEMICAL PHYSICS, 141, 164709 (2014). (DOI: 10.1063/1.4899071) (abstract)
Coarse-grained modeling of DNA curvature, GS Freeman and DM Hinckley and JP Lequieu and JK Whitmer and JJ de Pablo, JOURNAL OF CHEMICAL PHYSICS, 141, 165103 (2014). (DOI: 10.1063/1.4897649) (abstract)
Conformations and Effective Interactions of Polymer-Coated Nanoparticles at Liquid Interfaces, K Schwenke and L Isa and DL Cheung and E Del Gado, LANGMUIR, 30, 12578-12586 (2014). (DOI: 10.1021/la503379z) (abstract)
Enhanced densification under shock compression in porous silicon, JMD Lane and AP Thompson and TJ Vogler, PHYSICAL REVIEW B, 90, 134311 (2014). (DOI: 10.1103/PhysRevB.90.134311) (abstract)
Diffusion of tungsten in chromium: Experiments and atomistic modeling, M Park and KC Alexander and CA Schuh, JOURNAL OF ALLOYS AND COMPOUNDS, 611, 433-439 (2014). (DOI: 10.1016/j.jallcom.2014.05.085) (abstract)
The role of roughness-induced damping in the oscillatory motion of bilayer graphene, ZJ Ye and A Otero-de-la-Roza and ER Johnson and A Martini, NANOTECHNOLOGY, 25, 425703 (2014). (DOI: 10.1088/0957-4484/25/42/425703) (abstract)
Simulation tools for particle-based reaction-diffusion dynamics in continuous space, J Schoneberg and A Ullrich and F Noe, BMC BIOPHYSICS, 7, 11 (2014). (DOI: 10.1186/s13628-014-0011-5) (abstract)
Atomic scale investigation of grain boundary structure role on intergranular deformation in aluminium, I Adlakha and MA Bhatia and MA Tschopp and KN Solanki, PHILOSOPHICAL MAGAZINE, 94, 3445-3466 (2014). (DOI: 10.1080/14786435.2014.961585) (abstract)
Grain Boundary Energy and Grain Size Dependences of Thermal Conductivity of Polycrystalline Graphene, HK Liu and Y Lin and SN Luo, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 24797-24802 (2014). (DOI: 10.1021/jp508035b) (abstract)
Temperature and strain-rate dependent fracture strength of graphynes, YY Zhang and QX Pei and YW Mai and YT Gu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 425301 (2014). (DOI: 10.1088/0022-3727/47/42/425301) (abstract)
Interfacial Thermal Conductance of a Silicene/Graphene Bilayer Heterostructure and the Effect of Hydrogenation, B Liu and JA Baimova and CD Reddy and AWK Law and SV Dmitriev and H Wu and K Zhou, ACS APPLIED MATERIALS & INTERFACES, 6, 18180-18188 (2014). (DOI: 10.1021/am505173s) (abstract)
Carbon nanotube-fullerene hybrid nanostructures by C-60 bombardment: formation and mechanical behavior, XM Yang and LJ Wang and YH Huang and ZH Han and AC To, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 21615-21619 (2014). (DOI: 10.1039/c4cp02620a) (abstract)
Influence of various nanoparticle shapes on the interfacial chain mobility: a molecular dynamics simulation, YY Gao and J Liu and JX Shen and YP Wu and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 21372-21382 (2014). (DOI: 10.1039/c4cp03019b) (abstract)
70Fullerenes Assist the Formation of Phospholipid Bice Iles at Low Lipid Concentrations, A Ikeda and K Kiguchi and T Hida and K Yasuhara and K Nobusawa and M Akiyama and W Shinoda, LANGMUIR, 30, 12315-12320 (2014). (DOI: 10.1021/la503732q) (abstract)
Nonequilibrium molecular dynamics simulation of diffusion at the liquid-liquid interface, C Braga and A Galindo and EA Muller, JOURNAL OF CHEMICAL PHYSICS, 141, 154101 (2014). (DOI: 10.1063/1.4897159) (abstract)
Mode dependent lattice thermal conductivity of single layer graphene, ZY Wei and JK Yang and KD Bi and YF Chen, JOURNAL OF APPLIED PHYSICS, 116, 153503 (2014). (DOI: 10.1063/1.4898338) (abstract)
Relaxation of a steep density gradient in a simple fluid: Comparison between atomistic and continuum modeling, M Pourali and S Meloni and F Magaletti and A Maghari and CM Casciola and G Ciccotti, JOURNAL OF CHEMICAL PHYSICS, 141, 154107 (2014). (DOI: 10.1063/1.4897977) (abstract)
Evolution of Carbon Nanofiber-Supported Pt Nanoparticles of Different Particle Sizes: A Molecular Dynamics Study, HY Cheng and YA Zhu and D Chen and PO Astrand and P Li and ZW Qi and XG Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 23711-23722 (2014). (DOI: 10.1021/jp505554w) (abstract)
Electrostatic field-exposed water in nanotube at constant axial pressure, YC He and G Sun and K Koga and LM Xu, SCIENTIFIC REPORTS, 4, 6596 (2014). (DOI: 10.1038/srep06596) (abstract)
Transport of Vanadium and Oxovanadium Ions Across Zeolite Membranes: A Molecular Dynamics Study, KR Hinkle and CJ Jameson and S Murad, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 23803-23810 (2014). (DOI: 10.1021/jp507155s) (abstract)
Development of a ReaxFF Reactive Force Field for Tetrabutylphosphonium Glycinate/CO2 Mixtures, B Zhang and ACT van Duin and JK Johnson, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 12008-12016 (2014). (DOI: 10.1021/jp5054277) (abstract)
Molecular dynamics investigation of structure and high-temperature mechanical properties of SiBCO ceramics, NB Liao and W Xue and HM Zhou and M Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 610, 45-49 (2014). (DOI: 10.1016/j.jallcom.2014.04.189) (abstract)
Diffusion mechanisms in lithium disilicate melt by molecular dynamics simulation, LGV Goncalves and JP Rino, JOURNAL OF NON-CRYSTALLINE SOLIDS, 402, 91-95 (2014). (DOI: 10.1016/j.jnoncrysol.2014.05.018) (abstract)
Atomic core structure and mobility of 100(010) and 010(100) dislocations in MgSiO3 perovskite, P Hirel and A Kraych and P Carrez and P Cordier, ACTA MATERIALIA, 79, 117-125 (2014). (DOI: 10.1016/j.actamat.2014.07.001) (abstract)
Achieving ultra-hard surface of mechanically polished diamond crystal by thermo-chemical refinement, WJ Zong and JJ Zhang and Y Liu and T Sun, APPLIED SURFACE SCIENCE, 316, 617-624 (2014). (DOI: 10.1016/j.apsusc.2014.08.057) (abstract)
Molecular dynamics simulations of strain-controlled fatigue behaviour of amorphous polyethylene, IH Sahputra and AT Echtermeyer, JOURNAL OF POLYMER RESEARCH, 21, 577 (2014). (DOI: 10.1007/s10965-014-0577-2) (abstract)
C-60-dyad aggregates: Self-organized structures in aqueous solutions, OA Guskova and SR Varanasi and JU Sommer, JOURNAL OF CHEMICAL PHYSICS, 141, 144303 (2014). (DOI: 10.1063/1.4896559) (abstract)
Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten, KD Hammond and BD Wirth, JOURNAL OF APPLIED PHYSICS, 116, 143301 (2014). (DOI: 10.1063/1.4897419) (abstract)
Self-Consistent-Field Study of Adsorption and Desorption Kinetics of Polyethylene Melts on Graphite and Comparison with Atomistic Simulations, DN Theodorou and GG Vogiatzis and G Kritikos, MACROMOLECULES, 47, 6964-6981 (2014). (DOI: 10.1021/ma501454t) (abstract)
Rouse Mode Analysis of Chain Relaxation in Homopolymer Melts, JT Kalathi and SK Kumar and M Rubinstein and GS Grest, MACROMOLECULES, 47, 6925-6931 (2014). (DOI: 10.1021/ma500900b) (abstract)
Ionomers of Intrinsic Microporosity: In Silico Development of Ionic- Functionalized Gas-Separation Membranes, KE Hart and CM Colina, LANGMUIR, 30, 12039-12048 (2014). (DOI: 10.1021/la5027202) (abstract)
Utilizing Atomistic Simulations To Map Pressure Distributions and Contact Areas in Molecular Adlayers within Nanoscale Surface-Asperity Junctions: A Demonstration with Octadecylsilane-Functionalized Silica Interfaces, BW Ewers and JD Batteas, LANGMUIR, 30, 11897-11905 (2014). (DOI: 10.1021/la500032f) (abstract)
Graphene: A partially ordered non-periodic solid, DS Wei and F Wang, JOURNAL OF CHEMICAL PHYSICS, 141, 144701 (2014). (DOI: 10.1063/1.4897255) (abstract)
Thermal conductivity of configurable two-dimensional carbon nanotube architecture and strain modulation, HF Zhan and G Zhang and JM Bell and YT Gu, APPLIED PHYSICS LETTERS, 105, 153105 (2014). (DOI: 10.1063/1.4898578) (abstract)
Quantifying lubricant droplet spreading on a flat substrate using molecular dynamics, B Noble and A Ovcharenko and B Raeymaekers, APPLIED PHYSICS LETTERS, 105, 151601 (2014). (DOI: 10.1063/1.4898140) (abstract)
Can Guest Occupancy in Binary Clathrate Hydrates Be Tuned through Control of the Growth Temperature?, B Song and AH Nguyen and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 23022-23031 (2014). (DOI: 10.1021/jp504852k) (abstract)
Correlation of Local Order with Particle Mobility in Supercooled Liquids Is Highly System Dependent, GM Hocky and D Coslovich and A Ikeda and DR Reichman, PHYSICAL REVIEW LETTERS, 113, 157801 (2014). (DOI: 10.1103/PhysRevLett.113.157801) (abstract)
Discotic columnar liquid crystal studied in the bulk and nanoconfined states by molecular dynamics simulation, R Busselez and CV Cerclier and M Ndao and A Ghoufi and R Lefort and D Morineau, JOURNAL OF CHEMICAL PHYSICS, 141, 134902 (2014). (DOI: 10.1063/1.4896052) (abstract)
Transport properties of carbon dioxide and methane from molecular dynamics simulations, CG Aimoli and EJ Maginn and CRA Abreu, JOURNAL OF CHEMICAL PHYSICS, 141, 134101 (2014). (DOI: 10.1063/1.4896538) (abstract)
A unified mechanism for the stability of surface nanobubbles: Contact line pinning and supersaturation, YW Liu and XR Zhang, JOURNAL OF CHEMICAL PHYSICS, 141, 134702 (2014). (DOI: 10.1063/1.4896937) (abstract)
Folding mechanism of a polymer chain with short-range attractions, C Leitold and C Dellago, JOURNAL OF CHEMICAL PHYSICS, 141, 134901 (2014). (DOI: 10.1063/1.4896560) (abstract)
Interfacial thermal resistance and thermal rectification between suspended and encased single layer graphene, W Xu and G Zhang and BW Li, JOURNAL OF APPLIED PHYSICS, 116, 134303 (2014). (DOI: 10.1063/1.4896733) (abstract)
Ejecta production from shocked Pb surface via molecular dynamics, GW Ren and YT Chen and TG Tang and QZ Li, JOURNAL OF APPLIED PHYSICS, 116, 133507 (2014). (DOI: 10.1063/1.4896902) (abstract)
Decomposition of coherent and incoherent phonon conduction in superlattices and random multilayers, Y Wang and HX Huang and XL Ruan, PHYSICAL REVIEW B, 90, 165406 (2014). (DOI: 10.1103/PhysRevB.90.165406) (abstract)
Atomistic simulations of pristine and defective hexagonal BN and SiC sheets under uniaxial tension, MQ Le and DT Nguyen, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 615, 481-488 (2014). (DOI: 10.1016/j.msea.2014.07.109) (abstract)
Effects of grain size and shape on mechanical properties of nanocrystalline copper investigated by molecular dynamics, K Zhou and B Liu and YJ Yao and K Zhong, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 615, 92-97 (2014). (DOI: 10.1016/j.msea.2014.07.066) (abstract)
Boundary-controlled barostats for slab geometries in molecular dynamics simulations, C Gattinoni and S Mackowiak and DM Heyes and AC Branka and D Dini, PHYSICAL REVIEW E, 90, 043302 (2014). (DOI: 10.1103/PhysRevE.90.043302) (abstract)
Shock wave confinement-induced plume temperature increase in laser- induced breakdown spectroscopy, C Li and JM Wang and XW Wang, PHYSICS LETTERS A, 378, 3319-3325 (2014). (DOI: 10.1016/j.physleta.2014.06.049) (abstract)
Synergistic Behavior of Tubes, Junctions, and Sheets Imparts Mechano- Mutable Functionality in 3D Porous Boron Nitride Nanostructures, N Sakhavand and R Shahsavari, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 22730-22738 (2014). (DOI: 10.1021/jp5044706) (abstract)
First-principles prediction of the glass-forming ability in Zr-Ni binary metallic glasses, CY Yu and XJ Liu and CT Liu, INTERMETALLICS, 53, 177-182 (2014). (DOI: 10.1016/j.intermet.2014.04.020) (abstract)
Molecular dynamics simulation on the friction properties of nanofluids confined by idealized surfaces, CZ Hu and ML Bai and JZ Lv and P Wang and XJ Li, TRIBOLOGY INTERNATIONAL, 78, 152-159 (2014). (DOI: 10.1016/j.triboint.2014.05.018) (abstract)
NanoCap: A framework for generating capped carbon nanotubes and fullerenes, M Robinson and NA Marks, COMPUTER PHYSICS COMMUNICATIONS, 185, 2519-2526 (2014). (DOI: 10.1016/j.cpc.2014.05.029) (abstract)
Fast and efficient optimization of Molecular Dynamics force fields for microporous materials: Bonded interactions via force matching, A Gabrieli and M Sant and P Demontis and GB Suffritti, MICROPOROUS AND MESOPOROUS MATERIALS, 197, 339-347 (2014). (DOI: 10.1016/j.micromeso.2014.06.023) (abstract)
Molecular simulation and modelisation of methane/ethane mixtures adsorption onto a microporous molecular model of kerogen under typical reservoir conditions, J Collell and G Galliero and F Gouth and F Montel and M Pujol and P Ungerer and M Yiannourakou, MICROPOROUS AND MESOPOROUS MATERIALS, 197, 194-203 (2014). (DOI: 10.1016/j.micromeso.2014.06.016) (abstract)
On the Modeling of the Diffraction Pattern from Metal Nanocrystals, L Gelisio and P Scardi, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 45A, 4786-4795 (2014). (DOI: 10.1007/s11661-014-2407-x) (abstract)
An ideal polymeric C-60 coating on a Si electrode for durable Li-ion batteries, M Joe and YK Han and KR Lee and H Mizuseki and S Kim, CARBON, 77, 1140-1147 (2014). (DOI: 10.1016/j.carbon.2014.06.049) (abstract)
Rotation misorientated graphene moire superlattices on Cu (111): Classical molecular dynamics simulations and scanning tunneling microscopy studies, P Sule and M Szendro and C Hwang and L Tapaszto, CARBON, 77, 1082-1089 (2014). (DOI: 10.1016/j.carbon.2014.06.024) (abstract)
Site-dependent hydrogenation on graphdiyne, PAS Autreto and JM de Sousa and DS Galvao, CARBON, 77, 829-834 (2014). (DOI: 10.1016/j.carbon.2014.05.088) (abstract)
Thermal transport in monolayer graphene oxide: Atomistic insights into phonon engineering through surface chemistry, SC Lin and MJ Buehler, CARBON, 77, 351-359 (2014). (DOI: 10.1016/j.carbon.2014.05.038) (abstract)
Mechanical properties of bulk carbon nanomaterials, YA Baimova and RT Murzaev and SV Dmitriev, PHYSICS OF THE SOLID STATE, 56, 2010-2016 (2014). (DOI: 10.1134/S1063783414100035) (abstract)
Influence of Static Atomic Displacements on Composition Quantification of AlGaN/GaN Heterostructures from HAADF-STEM Images, M Schowalter and I Stoffers and FF Krause and T Mehrtens and K Muller and M Fandrich and T Aschenbrenner and D Hommel and A Rosenauer, MICROSCOPY AND MICROANALYSIS, 20, 1463-1470 (2014). (DOI: 10.1017/S1431927614012732) (abstract)
Effects of interface cohesion on mechanical properties of interpenetrating phase nanocomposites, XY Sun and GK Xu and JH Zhang and YJ Xu, MICRO & NANO LETTERS, 9, 697-701 (2014). (DOI: 10.1049/mnl.2014.0304) (abstract)
Parallel Computing in Multibody System Dynamics: Why, When, and How, D Negrut and R Serban and H Mazhar and T Heyn, JOURNAL OF COMPUTATIONAL AND NONLINEAR DYNAMICS, 9, 041007 (2014). (DOI: 10.1115/1.4027313) (abstract)
Direct Mixing of Atomistic Solutes and Coarse-Grained Water, M Orsi and W Ding and M Palaiokostas, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 4684-4693 (2014). (DOI: 10.1021/ct500065k) (abstract)
ls1 mardyn: The Massively Parallel Molecular Dynamics Code for Large Systems, C Niethammer and S Becker and M Bernreuther and M Buchholz and W Eckhardt and A Heinecke and S Werth and HJ Bungartz and CW Glass and H Hasse and J Vrabec and M Horsch, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 4455-4464 (2014). (DOI: 10.1021/ct500169q) (abstract)
DEM analysis of the influence of the intermediate stress ratio on the critical-state behaviour of granular materials, X Huang and KJ Hanley and C O'Sullivan and CY Kwok and MA Wadee, GRANULAR MATTER, 16, 641-655 (2014). (DOI: 10.1007/s10035-014-0520-6) (abstract)
A discrete element method study on the evolution of thermomechanics of a pebble bed experiencing pebble failure, JT Van Lew and A Ying and M Abdou, FUSION ENGINEERING AND DESIGN, 89, 1151-1157 (2014). (DOI: 10.1016/j.fusengdes.2014.04.066) (abstract)
Numerical study of the effect of hydrogen on the crack propagation behavior of single crystal tungsten, XG Yu and FJ Gou and BW Li and NM Zhang, FUSION ENGINEERING AND DESIGN, 89, 1096-1100 (2014). (DOI: 10.1016/j.fusengdes.2013.12.007) (abstract)
An analysis method for atomistic abrasion simulations featuring rough surfaces and multiple abrasive particles, SJ Eder and D Bianchi and U Cihak-Bayr and A Vernes and G Betz, COMPUTER PHYSICS COMMUNICATIONS, 185, 2456-2466 (2014). (DOI: 10.1016/j.cpc.2014.05.018) (abstract)
Damage nucleation from repeated dislocation absorption at a grain boundary, ZL Pan and TJ Rupert, COMPUTATIONAL MATERIALS SCIENCE, 93, 206-209 (2014). (DOI: 10.1016/j.commatsci.2014.07.008) (abstract)
A multiscale method for the analysis of defect behavior in Mo during electron irradiation, J Rest and Z Insepov and B Ye and D Yun, COMPUTATIONAL MATERIALS SCIENCE, 93, 169-177 (2014). (DOI: 10.1016/j.commatsci.2014.06.044) (abstract)
Direct quantification of solute effects on grain boundary motion by atomistic simulations, H Sun and C Deng, COMPUTATIONAL MATERIALS SCIENCE, 93, 137-143 (2014). (DOI: 10.1016/j.commatsci.2014.06.040) (abstract)
Patterned arrangement regulated mechanical properties of hydrogenated graphene, YF Li and D Datta and SH Li and ZH Li and VB Shenoy, COMPUTATIONAL MATERIALS SCIENCE, 93, 68-73 (2014). (DOI: 10.1016/j.commatsci.2014.06.032) (abstract)
Slow diffusion of methane in ultra-micropores of silicon carbide- derived carbon, A Shahtalebi and AH Farmahini and P Shukla and SK Bhatia, CARBON, 77, 560-576 (2014). (DOI: 10.1016/j.carbon.2014.05.061) (abstract)
Structure-mediated thermal transport of monolayer graphene allotropes nanoribbons, HF Zhan and YY Zhang and JM Bell and YW Mai and YT Gu, CARBON, 77, 416-423 (2014). (DOI: 10.1016/j.carbon.2014.05.045) (abstract)
Computer simulation of the role of protein corona in cellular delivery of nanoparticles, HM Ding and YQ Ma, BIOMATERIALS, 35, 8703-8710 (2014). (DOI: 10.1016/j.biomaterials.2014.06.033) (abstract)
Plastic deformation in nanoindentation of tantalum: A new mechanism for prismatic loop formation, TP Remington and CJ Ruestes and EM Bringa and BA Remington and CH Lu and B Kad and MA Meyers, ACTA MATERIALIA, 78, 378-393 (2014). (DOI: 10.1016/j.actamat.2014.06.058) (abstract)
Rheological model for micelles in solution from molecular dynamics, EO Castrejon-Gonzalez and VEM Banos and JFJ Alvarado and V Rico-Ramirez and J Castillo-Tejas and H Jimenez-Islas, JOURNAL OF MOLECULAR LIQUIDS, 198, 84-93 (2014). (DOI: 10.1016/j.molliq.2014.07.016) (abstract)
Molecular Dynamics Simulation of the Effects of Crystal Orientation and Grain Boundary Misorientation Angle on the Nano-Crack Growth, O Nejadseyfi and A Shokuhfar, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11, 2199-2207 (2014). (DOI: 10.1166/jctn.2014.3627) (abstract)
Atomistic simulation and virtual diffraction characterization of stable and metastable alumina surfaces, SP Coleman and DE Spearot, ACTA MATERIALIA, 78, 354-368 (2014). (DOI: 10.1016/j.actamat.2014.06.061) (abstract)
Shear-induced volumetric strain in CuZr metallic glass, J Luo and YF Shi and CR Picu, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 83, 99-106 (2014). (DOI: 10.1016/j.ijengsci.2014.04.009) (abstract)
Laser-deposited Cu/alpha-Al2O3 nanocomposite: experiment and modeling, K Nalepka and J Hoffman and S Kret and P Nalepka and Z Szymanski, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 117, 169-173 (2014). (DOI: 10.1007/s00339-014-8317-3) (abstract)
Structural analysis of lignin-derived carbon composite anodes, NW McNutt and O Rios and M Feygenson and TE Proffen and DJ Keffer, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 47, 1577-1584 (2014). (DOI: 10.1107/S1600576714014666) (abstract)
Mechanisms of Failure in Nanoscale Metallic Glass, XW Gu and M Jafary- Zadeh and DZ Chen and ZX Wu and YW Zhang and DJ Srolovitz and JR Greer, NANO LETTERS, 14, 5858-5864 (2014). (DOI: 10.1021/nl5027869) (abstract)
Solvent-Free, Highly Coarse-Grained Models for Charged Lipid Systems, A Srivastava and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 4730-4744 (2014). (DOI: 10.1021/ct500474a) (abstract)
Porosity and Ring Formation in Conjugated Microporous Polymers, LJ Abbott and CM Colina, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 59, 3177-3182 (2014). (DOI: 10.1021/je5002329) (abstract)
High-Throughput Calculations of Molecular Properties in the MedeA Environment: Accuracy of PM7 in Predicting Vibrational Frequencies, Ideal Gas Entropies, Heat Capacities, and Gibbs Free Energies of Organic Molecules, X Rozanska and JJP Stewart and P Ungerer and B Leblanc and C Freeman and P Saxe and E Wimmer, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 59, 3136-3143 (2014). (DOI: 10.1021/je500201y) (abstract)
Atomic-Scale Theory and Simulations for Colloidal Metal Nanocrystal Growth, KA Fichthorn, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 59, 3113-3119 (2014). (DOI: 10.1021/je500189s) (abstract)
Effects of Electric Field on the Vapor-Liquid Equilibria of Nanoconfined Methanol and Ethanol, D Bhandary and K Srivastava and R Srivastava and JK Singh, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 59, 3090-3097 (2014). (DOI: 10.1021/je5001582) (abstract)
A Molecular Dynamics Study of Collective Transport Properties of Imidazolium-Based Room-Temperature Ionic Liquids, A Mondal and S Balasubramanian, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 59, 3061-3068 (2014). (DOI: 10.1021/je500132u) (abstract)
Thermodynamic Properties of Supercritical Mixtures of Carbon Dioxide and Methane: A Molecular Simulation Study, CG Aimoli and EJ Maginn and CRA Abreu, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 59, 3041-3054 (2014). (DOI: 10.1021/je500120v) (abstract)
Edge-modified zigzag-shaped graphene nanoribbons: Structure and electronic properties, VA Saroka and KG Batrakov and LA Chernozatonskii, PHYSICS OF THE SOLID STATE, 56, 2135-2145 (2014). (DOI: 10.1134/S106378341410028X) (abstract)
Hybrid coarse-grained/atomistic model of "chitosan plus carbon nanostructures" composites, EL Kossovich and IV Kirillova and LY Kossovich and RA Safonov and DV Ukrainskiy and SA Apshtein, JOURNAL OF MOLECULAR MODELING, 20, 2452 (2014). (DOI: 10.1007/s00894-014-2452-9) (abstract)
Morphologies of Bottle-Brush Block Copolymers, A Chremos and PE Theodorakis, ACS MACRO LETTERS, 3, 1096-1100 (2014). (DOI: 10.1021/mz500580f) (abstract)
Simulation of the low-temperature stage of annealing of radiation defects in BCC iron using the molecular dynamics method, MY Romashka and AV Yanilkin, PHYSICS OF METALS AND METALLOGRAPHY, 115, 965-972 (2014). (DOI: 10.1134/S0031918X14100135) (abstract)
AWE-WQ: Fast-Forwarding Molecular Dynamics Using the Accelerated Weighted Ensemble, B Abdul-Wahid and HY Feng and D Rajan and R Costaouec and E Darve and D Thain and JA Izaguirre, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 54, 3033-3043 (2014). (DOI: 10.1021/ci500321g) (abstract)
Size effects in mechanical properties of boron nitride nanoribbons, MQ Le, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 28, 4173-4178 (2014). (DOI: 10.1007/s12206-014-0930-8) (abstract)
Twin nucleation in Fe-based bcc alloys-modeling and experiments, A Ojha and H Sehitoglu and L Patriarca and HJ Maier, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 075010 (2014). (DOI: 10.1088/0965-0393/22/7/075010) (abstract)
Testing the fourth moment approximation of vibrational mode lifetimes in fcc Lennard-Jonesium, Y Gao and MS Daw, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 075011 (2014). (DOI: 10.1088/0965-0393/22/7/075011) (abstract)
Thermal expansion, diffusion and melting of Li2O using a compact forcefield derived from ab initio molecular dynamics, R Asahi and CM Freeman and P Saxe and E Wimmer, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 075009 (2014). (DOI: 10.1088/0965-0393/22/7/075009) (abstract)
Micelle fragmentation and wetting in confined flow, M Habibi and C Denniston and M Karttunen, EPL, 108, 28005 (2014). (DOI: 10.1209/0295-5075/108/28005) (abstract)
Looking for Some Free Energy? Call JEFREE (...), M Zerbetto and A Piserchia and D Frezzato, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 1865-1881 (2014). (DOI: 10.1002/jcc.23701) (abstract)
An atomistic study of growth mode and microstructure evolution of amorphous carbon films by different incident carbon atoms, C Xue and JQ Zhou, APPLIED SURFACE SCIENCE, 314, 973-982 (2014). (DOI: 10.1016/j.apsusc.2014.06.133) (abstract)
Phonon coherence in isotopic silicon superlattices, R Frieling and M Radek and S Eon and H Bracht and DE Wolf, APPLIED PHYSICS LETTERS, 105, 132104 (2014). (DOI: 10.1063/1.4897002) (abstract)
Family of plane solitary waves in dimer granular crystals, M Manjunath and AP Awasthi and PH Geubelle, PHYSICAL REVIEW E, 90, 032209 (2014). (DOI: 10.1103/PhysRevE.90.032209) (abstract)
Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development, SS Tallury and KP Mineart and S Woloszczuk and DN Williams and RB Thompson and MA Pasquinelli and M Banaszak and RJ Spontak, JOURNAL OF CHEMICAL PHYSICS, 141, 121103 (2014). (DOI: 10.1063/1.4896612) (abstract)
Effect of bending flexibility on the phase behavior and dynamics of rods, S Naderi and P van der Schoot, JOURNAL OF CHEMICAL PHYSICS, 141, 124901 (2014). (DOI: 10.1063/1.4895730) (abstract)
Complete characterization by Raman spectroscopy of the structural properties of thin hydrogenated diamond-like carbon films exposed to rapid thermal annealing, F Rose and N Wang and R Smith and QF Xiao and H Inaba and T Matsumura and Y Saito and H Matsumoto and Q Dai and B Marchon and F Mangolini and RW Carpick, JOURNAL OF APPLIED PHYSICS, 116, 123516 (2014). (DOI: 10.1063/1.4896838) (abstract)
Structural and mechanical properties of advanced polymer gels with rigid side-chains using coarse-grained molecular dynamics, YR Sliozberg and TL Chantawansri and JL Lenhart and JW Andzelm, POLYMER, 55, 5266-5275 (2014). (DOI: 10.1016/j.polymer.2014.08.063) (abstract)
Curvature-induced activation of a passive tracer in an active bath, SA Mallory and C Valeriani and A Cacciuto, PHYSICAL REVIEW E, 90, 032309 (2014). (DOI: 10.1103/PhysRevE.90.032309) (abstract)
Effects of Temperature on the Properties of Glycerol: A Computer Simulation Study of Five Different Force Fields, DA Jahn and FO Akinkunmi and N Giovambattista, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 11284-11294 (2014). (DOI: 10.1021/jp5059098) (abstract)
Impact of Graphene Edges on Enhancing the Performance of Electrochemical Double Layer Capacitors, AJ Pak and E Paek and GS Hwang, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 21770-21777 (2014). (DOI: 10.1021/jp504458z) (abstract)
Ensemble theory for slightly deformable granular matter, IG Tejada, EUROPEAN PHYSICAL JOURNAL E, 37, 81 (2014). (DOI: 10.1140/epje/i2014-14081-6) (abstract)
Parametric study of particle sedimentation by dissipative particle dynamics simulation, LQ Yang and HM Yin, PHYSICAL REVIEW E, 90, 033311 (2014). (DOI: 10.1103/PhysRevE.90.033311) (abstract)
GOLLUM: a next-generation simulation tool for electron, thermal and spin transport, J Ferrer and CJ Lambert and VM Garcia-Suarez and DZ Manrique and D Visontai and L Oroszlany and R Rodriguez-Ferradas and I Grace and SWD Bailey and K Gillemot and H Sadeghi and LA Algharagholy, NEW JOURNAL OF PHYSICS, 16, 093029 (2014). (DOI: 10.1088/1367-2630/16/9/093029) (abstract)
Moire Patterns as a Probe of Interplanar Interactions for Graphene on h-BN, MM van Wijk and A Schuring and MI Katsnelson and A Fasolino, PHYSICAL REVIEW LETTERS, 113, 135504 (2014). (DOI: 10.1103/PhysRevLett.113.135504) (abstract)
Interplay of plasticity and phase transformation in shock wave propagation in nanocrystalline iron, N Gunkelmann and DR Tramontina and EM Bringa and HM Urbassek, NEW JOURNAL OF PHYSICS, 16, 093032 (2014). (DOI: 10.1088/1367-2630/16/9/093032) (abstract)
Elastocapillarity: Adhesion and Wetting in Soft Polymeric Systems, Z Cao and MJ Stevens and AV Dobrynin, MACROMOLECULES, 47, 6515-6521 (2014). (DOI: 10.1021/ma5013978) (abstract)
Surface Ripples of Polymeric Nanofibers under Tension: The Crucial Role of Poisson's Ratio, S Tang and Y Li and WK Liu and XX Huang, MACROMOLECULES, 47, 6503-6514 (2014). (DOI: 10.1021/ma5012599) (abstract)
Entanglement Reduction and Anisotropic Chain and Primitive Path Conformations in Polymer Melts under Thin Film and Cylindrical Confinement, DM Sussman and WS Tung and KI Winey and KS Schweizer and RA Riggleman, MACROMOLECULES, 47, 6462-6472 (2014). (DOI: 10.1021/ma501193f) (abstract)
Effects of Functional Groups and Ionization on the Structure of Alkanethiol-Coated Gold Nanoparticles, DS Bolintineanu and JMD Lane and GS Grest, LANGMUIR, 30, 11075-11085 (2014). (DOI: 10.1021/la502795z) (abstract)
Microscopic mechanism for the effect of adding salt on electrospinning by molecular dynamics simulations, BB Wang and XD Wang and TH Wang, APPLIED PHYSICS LETTERS, 105, 121906 (2014). (DOI: 10.1063/1.4896690) (abstract)
Molecular dynamics study of xenon on an amorphous Al2O3 surface, L Blackberg and E Metsanurk and A Tamm and A Aabloo and M Klintenberg, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT, 759, 10-15 (2014). (DOI: 10.1016/j.nima.2014.03.044) (abstract)
Metastable Lennard-Jones fluids. III. Bulk viscosity, VG Baidakov and SP Protsenko, JOURNAL OF CHEMICAL PHYSICS, 141, 114503 (2014). (DOI: 10.1063/1.4895624) (abstract)
Molecular Dynamics Investigation of the Compression and Stretching of Polymer Nano-composite Systems, NN Li and L Wang and Y Liu and HJ Liang, ACTA POLYMERICA SINICA, 1292-1300 (2014). (abstract)
Tensile strength of carbyne chains in varied chemical environments and structural lengths, R Mirzaeifar and Z Qin and MJ Buehler, NANOTECHNOLOGY, 25, 371001 (2014). (DOI: 10.1088/0957-4484/25/37/371001) (abstract)
Methane Aqueous Fluids in Montmorillonite Clay Interlayer under Near- Surface Geological Conditions: A Grand Canonical Monte Carlo and Molecular Dynamics Simulation Study, Q Rao and YS Leng, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 10956-10965 (2014). (DOI: 10.1021/jp507884w) (abstract)
The Concept of Localized Atomic Mobility: Unraveling Properties of Nanoparticles, RG Capelo and L Leppert and RQ Albuquerque, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 21647-21654 (2014). (DOI: 10.1021/jp5058258) (abstract)
Parallel Optimization of a Reactive Force Field for Polycondensation of Alkoxysilanes, JD Deetz and R Faller, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 10966-10978 (2014). (DOI: 10.1021/jp504138r) (abstract)
Dynamic Performance of Duo layers at the Air/Water Interface. 2. Mechanistic Insights from All-Atom Simulations, AJ Christofferson and G Yiapanis and AHM Leung and EL Prime and DNH Tran and GG Qiao and DH Solomon and I Yarovsky, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 10927-10933 (2014). (DOI: 10.1021/jp506098d) (abstract)
The effect of polymer chain length on the mechanical properties of triblock copolymer gels, TL Chantawansri and TW Sirk and R Mrozek and JL Lenhart and M Kroger and YR Sliozberg, CHEMICAL PHYSICS LETTERS, 612, 157-161 (2014). (DOI: 10.1016/j.cplett.2014.08.013) (abstract)
Thermal Transport Along the Dislocation Line in Silicon Carbide, YX Ni and SY Xiong and S Volz and T Dumitrica, PHYSICAL REVIEW LETTERS, 113, 124301 (2014). (DOI: 10.1103/PhysRevLett.113.124301) (abstract)
Understanding Lattice Strain-Controlled Charge Transport in Organic Semiconductors: A Computational Study, XY Zheng and H Geng and YP Yi and QK Li and YQ Jiang and D Wang and ZG Shuai, ADVANCED FUNCTIONAL MATERIALS, 24, 5531-5540 (2014). (DOI: 10.1002/adfm.201400261) (abstract)
Molecular Bridge Enables Anomalous Enhancement in Thermal Transport across Hard-Soft Material Interfaces, FY Sun and T Zhang and MM Jobbins and Z Guo and XQ Zhang and ZL Zheng and DW Tang and S Ptasinska and TF Luo, ADVANCED MATERIALS, 26, 6093-+ (2014). (DOI: 10.1002/adma.201400954) (abstract)
Strain-controlled thermal conductivity in ferroic twinned films, SZ Li and XD Ding and J Ren and X Moya and J Li and J Sun and EKH Salje, SCIENTIFIC REPORTS, 4, 6375 (2014). (DOI: 10.1038/srep06375) (abstract)
Atomistic-based predictions of crack tip behavior in silicon carbide across a range of temperatures and strain rates, KWK Leung and ZL Pan and DH Warner, ACTA MATERIALIA, 77, 324-334 (2014). (DOI: 10.1016/j.actamat.2014.06.016) (abstract)
On migration and faceting of low-angle grain boundaries: Experimental and computational study, JE Brandenburg and LA Barrales-Mora and DA Molodov, ACTA MATERIALIA, 77, 294-309 (2014). (DOI: 10.1016/j.actamat.2014.06.006) (abstract)
The kinetics of the omega to alpha phase transformation in Zr, Ti: Analysis of data from shock-recovered samples and atomistic simulations, HX Zong and T Lookman and XD Ding and C Nisoli and D Brown and SR Niezgoda and S Jun, ACTA MATERIALIA, 77, 191-199 (2014). (DOI: 10.1016/j.actamat.2014.05.049) (abstract)
On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets, AG Kusne and TR Gao and A Mehta and LQ Ke and MC Nguyen and KM Ho and V Antropov and CZ Wang and MJ Kramer and C Long and I Takeuchi, SCIENTIFIC REPORTS, 4, 6367 (2014). (DOI: 10.1038/srep06367) (abstract)
Molecular dynamics simulations of the melting curves and nucleation of nickel under pressure, WJ Zhang and ZL Liu and YF Peng, PHYSICA B-CONDENSED MATTER, 449, 144-149 (2014). (DOI: 10.1016/j.physb.2014.05.025) (abstract)
Quantitative investigation of the role of high-energy particles in Al2O3 thin film growth: A molecular-dynamics study, J Houska, SURFACE & COATINGS TECHNOLOGY, 254, 131-137 (2014). (DOI: 10.1016/j.surfcoat.2014.05.072) (abstract)
Icing of water on polyethylene surfaces, XX Zhang and M Chen and M Fu, APPLIED SURFACE SCIENCE, 313, 771-776 (2014). (DOI: 10.1016/j.apsusc.2014.06.070) (abstract)
Mechanical Properties and Failure Mechanisms of Graphene under a Central Load, SW Wang and BC Yang and SR Zhang and JY Yuan and YB Si and HY Chen, CHEMPHYSCHEM, 15, 2749-2755 (2014). (DOI: 10.1002/cphc.201402258) (abstract)
Flicker vortex structures in multiferroic materials, Z Zhao and X Ding and EKH Salje, APPLIED PHYSICS LETTERS, 105, 112906 (2014). (DOI: 10.1063/1.4896143) (abstract)
Molecular dynamics simulation of the rupture mechanism in nanorod filled polymer nanocomposites, YY Gao and J Liu and JX Shen and DP Cao and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 18483-18492 (2014). (DOI: 10.1039/c4cp02431a) (abstract)
Structural order in ultrathin films of the monolayer protected clusters based upon 4 nm gold nanocrystals: an experimental and theoretical study, N Bhattarai and S Khanal and D Bahena and JA Olmos-Asar and A Ponce and RL Whetten and MM Mariscal and M Jose-Yacaman, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 18098-18104 (2014). (DOI: 10.1039/c4cp01612b) (abstract)
Mechanics of graphyne crumpling, M Becton and LY Zhang and XQ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 18233-18240 (2014). (DOI: 10.1039/c4cp02400a) (abstract)
Ordered structures of small numbers of nanorods induced by semiflexible star polymers, D Zhang and LL He and LX Zhang, JOURNAL OF CHEMICAL PHYSICS, 141, 104906 (2014). (DOI: 10.1063/1.4895611) (abstract)
Molecular simulation study of role of polymer-particle interactions in the strain-dependent viscoelasticity of elastomers (Payne effect), YL Chen and ZW Li and SP Wen and QY Yang and LQ Zhang and CL Zhong and L Liu, JOURNAL OF CHEMICAL PHYSICS, 141, 104901 (2014). (DOI: 10.1063/1.4894502) (abstract)
Pseudomagnetic fields in graphene nanobubbles of constrained geometry: A molecular dynamics study, ZN Qi and AL Kitt and HS Park and VM Pereira and DK Campbell and AHC Neto, PHYSICAL REVIEW B, 90, 125419 (2014). (DOI: 10.1103/PhysRevB.90.125419) (abstract)
Comment on "Electrical-Driven Transport of Endohedral Fullerene Encapsulating a Single Water Molecule", Z Chi and C Luo and Y Dai, PHYSICAL REVIEW LETTERS, 113, 119601 (2014). (DOI: 10.1103/PhysRevLett.113.119601) (abstract)
Rheology of cohesive granular materials across multiple dense-flow regimes, YL Gu and S Chialvo and S Sundaresan, PHYSICAL REVIEW E, 90, 032206 (2014). (DOI: 10.1103/PhysRevE.90.032206) (abstract)
Polymer Nanofibers with Outstanding Thermal Conductivity and Thermal Stability: Fundamental Linkage between Molecular Characteristics and Macroscopic Thermal Properties, T Zhang and XF Wu and TF Luo, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 21148-21159 (2014). (DOI: 10.1021/jp5051639) (abstract)
Surface-Bulk Partition of Surfactants Predicted by Molecular Dynamics Simulations, CW Yang and H Sun, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 10695-10703 (2014). (DOI: 10.1021/jp506768b) (abstract)
AN INVESTIGATION ON THE EQUILIBRIUM MORPHOLOGY AND INTERFACIAL STRUCTURES OF PRICIPITATES IN DUPLEX STAINLESS STEEL BY ATOMISTIC SIMULATION, FZ Dai and WZ Zhang, ACTA METALLURGICA SINICA, 50, 1123-1127 (2014). (abstract)
Oscillatory Melting Temperature of Stockmayer Fluid in Slit Pores, CK Das and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 20848-20857 (2014). (DOI: 10.1021/jp503044v) (abstract)
Structure and Energetics of Li+-(BF4-)(n ') Li+-(FSI-)(n '), and Li+-(TFSI-)(n): Ab Initio and Polarizable Force Field Approaches, CW Bauschlicher and JB Haskins and EW Bucholz and JW Lawson and O Borodin, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 10785-10794 (2014). (DOI: 10.1021/jp506422p) (abstract)
Atomistic simulation of tantalum nanoindentation: Effects of indenter diameter, penetration velocity, and interatomic potentials on defect mechanisms and evolution, CJ Ruestes and A Stukowski and Y Tang and DR Tramontina and P Erhart and BA Remington and HM Urbassek and MA Meyers and EM Bringa, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 613, 390-403 (2014). (DOI: 10.1016/j.msea.2014.07.001) (abstract)
Liquid-liquid phase transition in quasi-two-dimensional supercooled silicon, K Zhang and H Li and YY Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 18023-18028 (2014). (DOI: 10.1039/c4cp00694a) (abstract)
Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study, RS Payal and S Balasubramanian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 17458-17465 (2014). (DOI: 10.1039/c4cp02219j) (abstract)
Adapting SAFT-gamma perturbation theory to site-based molecular dynamics simulation. III. Molecules with partial charges at bulk phases, confined geometries and interfaces, AF Ghobadi and JR Elliott, JOURNAL OF CHEMICAL PHYSICS, 141, 094708 (2014). (DOI: 10.1063/1.4893966) (abstract)
Extended temperature-accelerated dynamics: Enabling long-time full- scale modeling of large rare-event systems, V Bochenkov and N Suetin and S Shankar, JOURNAL OF CHEMICAL PHYSICS, 141, 094105 (2014). (DOI: 10.1063/1.4894391) (abstract)
Study on the thermal resistance in secondary particles chain of silica aerogel by molecular dynamics simulation, M Liu and L Qiu and XH Zheng and J Zhu and DW Tang, JOURNAL OF APPLIED PHYSICS, 116, 093503 (2014). (DOI: 10.1063/1.4894511) (abstract)
Intrinsic dissipation in a nano-mechanical resonator, K Kunal and NR Aluru, JOURNAL OF APPLIED PHYSICS, 116, 094304 (2014). (DOI: 10.1063/1.4894282) (abstract)
Compliant threads maximize spider silk connection strength and toughness, A Meyer and NM Pugno and SW Cranford, JOURNAL OF THE ROYAL SOCIETY INTERFACE, 11, 20140561 (2014). (DOI: 10.1098/rsif.2014.0561) (abstract)
The buckling of single-layer MoS2 under uniaxial compression, JW Jiang, NANOTECHNOLOGY, 25, 355402 (2014). (DOI: 10.1088/0957-4484/25/35/355402) (abstract)
Does Hydrophilicity of Carbon Particles Improve Their Ice Nucleation Ability?, L Lupi and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 7330-7337 (2014). (DOI: 10.1021/jp4118375) (abstract)
Analytical Bond-Order Potential for the Cd-Te-Se Ternary System, XW Zhou and ME Foster and FB van Swol and JE Martin and BM Wong, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 20661-20679 (2014). (DOI: 10.1021/jp505915u) (abstract)
Enhancing Proton Transport and Membrane Lifetimes in Perfluorosulfonic Acid Proton Exchange Membranes: A Combined Computational and Experimental Evaluation of the Structure and Morphology Changes Due to H3PW12O40 Doping, SV Sambasivarao and Y Liu and JL Horan and S Seifert and AM Herring and CM Maupin, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 20193-20202 (2014). (DOI: 10.1021/jp5059325) (abstract)
Thermal properties of amorphous/crystalline silicon superlattices, A France-Lanord and S Merabia and T Albaret and D Lacroix and K Termentzidis, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 355801 (2014). (DOI: 10.1088/0953-8984/26/35/355801) (abstract)
Collective translational and rotational Monte Carlo cluster move for general pairwise interaction, S Ruzicka and MP Allen, PHYSICAL REVIEW E, 90, 033302 (2014). (DOI: 10.1103/PhysRevE.90.033302) (abstract)
Rayleigh instability at small length scales, N Gopan and SP Sathian, PHYSICAL REVIEW E, 90, 033001 (2014). (DOI: 10.1103/PhysRevE.90.033001) (abstract)
Alignment of magnetic uniaxial particles in a magnetic field: Simulation, OA Golovnia and AG Popov and AN Sobolev and GC Hadjipanayis, JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 365, 64-69 (2014). (DOI: 10.1016/j.jmmm.2014.04.037) (abstract)
Ti adatom diffusion on TiN(001): Ab initio and classical molecular dynamics simulations, DG Sangiovanni and D Edstrom and L Hultman and I Petrov and JE Greene and V Chirita, SURFACE SCIENCE, 627, 34-41 (2014). (DOI: 10.1016/j.susc.2014.04.007) (abstract)
Molecular dynamics simulations of grain boundary thermal resistance in UO2, TY Chen and D Chen and BH Sencer and L Shao, JOURNAL OF NUCLEAR MATERIALS, 452, 364-369 (2014). (DOI: 10.1016/j.jnucmat.2014.05.035) (abstract)
Molecular dynamics simulations of intergranular fracture in UO2 with nine empirical interatomic potentials, YF Zhang and PC Millett and MR Tonks and XM Bai and SB Biner, JOURNAL OF NUCLEAR MATERIALS, 452, 296-303 (2014). (DOI: 10.1016/j.jnucmat.2014.05.034) (abstract)
Mechanisms of Zr surface corrosion determined via molecular dynamics simulations with charge-optimized many-body (COMB) potentials, MJ Noordhoek and T Liang and TW Chiang and SB Sinnott and SR Phillpot, JOURNAL OF NUCLEAR MATERIALS, 452, 285-295 (2014). (DOI: 10.1016/j.jnucmat.2014.05.023) (abstract)
Molecular dynamical study of physical properties of (U0.75Pu0.25)O2-x, JJ Ma and JJ Zheng and MJ Wan and JG Duc and JW Yang and G Jiang, JOURNAL OF NUCLEAR MATERIALS, 452, 230-234 (2014). (DOI: 10.1016/j.jnucmat.2014.05.008) (abstract)
Hydrogen species in diamond: Molecular dynamics simulation in bulk diamond for fusion applications, D Delgado and R Vila, JOURNAL OF NUCLEAR MATERIALS, 452, 218-222 (2014). (DOI: 10.1016/j.jnucmat.2014.04.042) (abstract)
Atomistic Studies of Mechanical Properties of Graphene, GX Cao, POLYMERS, 6, 2404-2432 (2014). (DOI: 10.3390/polym6092404) (abstract)
Rational design of all organic polymer dielectrics, V Sharma and CC Wang and RG Lorenzini and R Ma and Q Zhu and DW Sinkovits and G Pilania and AR Oganov and S Kumar and GA Sotzing and SA Boggs and R Ramprasad, NATURE COMMUNICATIONS, 5, 4845 (2014). (DOI: 10.1038/ncomms5845) (abstract)
Why nanotubes grow chiral, VI Artyukhov and ES Penev and BI Yakobson, NATURE COMMUNICATIONS, 5, 4892 (2014). (DOI: 10.1038/ncomms5892) (abstract)
Fluorination of Graphene Enhances Friction Due to Increased Corrugation, QY Li and XZ Liu and SP Kim and VB Shenoy and PE Sheehan and JT Robinson and RW Carpick, NANO LETTERS, 14, 5212-5217 (2014). (DOI: 10.1021/nl502147t) (abstract)
Effects of misorientation and inclination on mechanical response of < 110 > tilt grain boundaries in alpha-Fe to external stresses, XH Tong and H Zhang and DY Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 065016 (2014). (DOI: 10.1088/0965-0393/22/6/065016) (abstract)
Review on Polymers for Thermoelectric Applications, M Culebras and CM Gomez and A Cantarero, MATERIALS, 7, 6701-6732 (2014). (DOI: 10.3390/ma7096701) (abstract)
Stress localization, stiffening, and yielding in a model colloidal gel, J Colombo and E Del Gado, JOURNAL OF RHEOLOGY, 58, 1089-1116 (2014). (DOI: 10.1122/1.4882021) (abstract)
PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs, SB Kylasa and HM Aktulga and AY Grama, JOURNAL OF COMPUTATIONAL PHYSICS, 272, 343-359 (2014). (DOI: 10.1016/j.jcp.2014.04.035) (abstract)
Coarse-Graining of TIP4P/2005, TIP4P-Ew, SPC/E, and TIP3P to Monatomic Anisotropic Water Models Using Relative Entropy Minimization, JB Lu and YQ Qiu and R Baron and V Molinero, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 4104-4120 (2014). (DOI: 10.1021/ct500487h) (abstract)
Free Energy Surface Reconstruction from Umbrella Samples Using Gaussian Process Regression, T Stecher and N Bernstein and G Csanyi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 4079-4097 (2014). (DOI: 10.1021/ct500438v) (abstract)
Transition-Tempered Metadynamics: Robust, Convergent Metadynamics via On-the-Fly Transition Barrier Estimation, JF Dama and G Rotskoff and M Parrinello and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 3626-3633 (2014). (DOI: 10.1021/ct500441q) (abstract)
Sensitive Material Behavior: Theoretical Model and Experiment for Compression Collapse of Gold Particles at Submicron Scale, JQ Hu and ZL Liu and YN Cui and ZJ Wang and ZW Shan and Z Zhuang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 81, 091007 (2014). (DOI: 10.1115/1.4027916) (abstract)
Simulations of dislocation mobility in magnesium from first principles, I Shin and EA Carter, INTERNATIONAL JOURNAL OF PLASTICITY, 60, 58-70 (2014). (DOI: 10.1016/j.ijplas.2014.04.002) (abstract)
Dynamical processes of low-energy carbon ion collision with the graphene supported by diamond, JX Dai and C Zhang and F Mao and W Cheng and FS Zhang, EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS, 67, 30402 (2014). (DOI: 10.1051/epjap/2014140085) (abstract)
Particle dynamics modeling methods for colloid suspensions, DS Bolintineanu and GS Grest and JB Lechman and F Pierce and SJ Plimpton and PR Schunk, COMPUTATIONAL PARTICLE MECHANICS, 1, 321-356 (2014). (DOI: 10.1007/s40571-014-0007-6) (abstract)
Local atomic structures in grain boundaries of bulk nanocrystalline aluminium: A molecular dynamics simulation study, ZY Hou and ZA Tian and YF Mo and RS Liu, COMPUTATIONAL MATERIALS SCIENCE, 92, 199-205 (2014). (DOI: 10.1016/j.commatsci.2014.05.044) (abstract)
Phase transformation behavior in titanium single-crystal nanopillars under 0001 orientation tension: A molecular dynamics simulation, JQ Ren and QY Sun and L Xiao and XD Ding and J Sun, COMPUTATIONAL MATERIALS SCIENCE, 92, 8-12 (2014). (DOI: 10.1016/j.commatsci.2014.05.018) (abstract)
Effect of stress state on deformation and fracture of nanocrystalline copper: Molecular dynamics simulation, L Zhang and C Lu and K Tieu and LQ Pei and X Zhao, CHINESE PHYSICS B, 23, 098102 (2014). (DOI: 10.1088/1674-1056/23/9/098102) (abstract)
In situ nanoparticle size measurements of gas-borne silicon nanoparticles by time-resolved laser-induced incandescence, TA Sipkens and R Mansmann and KJ Daun and N Petermann and JT Titantah and M Karttunen and H Wiggers and T Dreier and C Schulz, APPLIED PHYSICS B-LASERS AND OPTICS, 116, 623-636 (2014). (DOI: 10.1007/s00340-013-5745-2) (abstract)
Challenges of DEM: II. Wide particle size distributions, KJ Berger and CM Hrenya, POWDER TECHNOLOGY, 264, 627-633 (2014). (DOI: 10.1016/j.powtec.2014.04.096) (abstract)
Atomistic simulation of soldering iron filled carbon nanotubes, V Munizaga and G Garcia and E Bringa and M Weissmann and R Ramirez and M Kiwi, COMPUTATIONAL MATERIALS SCIENCE, 92, 457-463 (2014). (DOI: 10.1016/j.commatsci.2014.06.006) (abstract)
Bridging the length scales through nonlocal hierarchical multiscale modeling scheme, R Rahman and JT Foster, COMPUTATIONAL MATERIALS SCIENCE, 92, 401-415 (2014). (DOI: 10.1016/j.commatsci.2014.05.052) (abstract)
Hydrogen-related phenomena due to decreases in lattice defect energies- Molecular dynamics simulations using the embedded atom method potential with pseudo-hydrogen effects, R Matsumoto and S Seki and S Taketomi and N Miyazaki, COMPUTATIONAL MATERIALS SCIENCE, 92, 362-371 (2014). (DOI: 10.1016/j.commatsci.2014.05.029) (abstract)
Parametrization of a classical force field for iron oxyhydroxide/water interfaces based on Density Functional Theory calculations, J Larrucea and S Lid and LC Ciacchi, COMPUTATIONAL MATERIALS SCIENCE, 92, 343-352 (2014). (DOI: 10.1016/j.commatsci.2014.05.056) (abstract)
Thickness, chirality and pattern dependence of elastic properties of hydrogen functionalized graphene, J Huang and CH Wong, COMPUTATIONAL MATERIALS SCIENCE, 92, 192-198 (2014). (DOI: 10.1016/j.commatsci.2014.05.047) (abstract)
Radiation-induced mixing between metals of low solid solubility, L Zhang and MJ Demkowicz, ACTA MATERIALIA, 76, 135-150 (2014). (DOI: 10.1016/j.actamat.2014.05.013) (abstract)
An investigation of the tensile deformation and failure of an epoxy/Cu interface using coarse-grained molecular dynamics simulations, SR Yang and JM Qu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 065011 (2014). (DOI: 10.1088/0965-0393/22/6/065011) (abstract)
An ab initio-based Er-He interatomic potential in hcp Er, L Yang and YT Ye and KM Fan and HH Shen and SM Peng and XG Long and XS Zhou and XT Zu and F Gao, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 065009 (2014). (DOI: 10.1088/0965-0393/22/6/065009) (abstract)
Molecular dynamics simulation of diffusion bonding of Al-Cu interface, C Li and DX Li and XM Tao and HM Chen and YF Ouyang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 065013 (2014). (DOI: 10.1088/0965-0393/22/6/065013) (abstract)
Study of glass transition temperature (T-g) of novel stress-sensitive composites using molecular dynamic simulation, B Koo and Y Liu and J Zou and A Chattopadhyay and LL Dai, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 065018 (2014). (DOI: 10.1088/0965-0393/22/6/065018) (abstract)
Atomic structure and energetics of amorphous-crystalline CuZr interfaces: a molecular dynamics study, XZ Gao and MH Muser and LT Kong and JF Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 065007 (2014). (DOI: 10.1088/0965-0393/22/6/065007) (abstract)
Molecular dynamics simulation of nanofluid's flow behaviors in the near-wall model and main flow model, CZ Hu and ML Bai and JZ Lv and P Wang and L Zhang and XJ Li, MICROFLUIDICS AND NANOFLUIDICS, 17, 581-589 (2014). (DOI: 10.1007/s10404-013-1323-5) (abstract)
Quantum molecular dynamics simulation of hydrogen diffusion in zirconium hydride, AV Yanilkin, PHYSICS OF THE SOLID STATE, 56, 1879-1885 (2014). (DOI: 10.1134/S1063783414090315) (abstract)
Structural and dynamical properties of Li+-dibenzo-18-crown-6(DB18C6) complex in pure solvents and at the aqueous-organic interface, P Sahu and SM Ali and JK Singh, JOURNAL OF MOLECULAR MODELING, 20, 2413 (2014). (DOI: 10.1007/s00894-014-2413-3) (abstract)
Active microrheology of soft particle glasses, L Mohan and M Cloitre and RT Bonnecaze, JOURNAL OF RHEOLOGY, 58, 1465-1482 (2014). (DOI: 10.1122/1.4887535) (abstract)
A micro-mechanical study of coarsening and rheology of colloidal gels: Cage building, cage hopping, and Smoluchowski's ratchet, RN Zia and BJ Landrum and WB Russel, JOURNAL OF RHEOLOGY, 58, 1121-1157 (2014). (DOI: 10.1122/1.4892115) (abstract)
Mode I fracture toughness analysis of a single-layer grapheme sheet, MN Ky and YJ Yum, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 28, 3645-3652 (2014). (DOI: 10.1007/s12206-014-0826-7) (abstract)
Multi-state Modeling of Biomolecules, MI Stefan and TM Bartol and TJ Sejnowski and MB Kennedy, PLOS COMPUTATIONAL BIOLOGY, 10, e1003844 (2014). (DOI: 10.1371/journal.pcbi.1003844) (abstract)
Termination chemistry-driven dislocation structure at SrTiO3/MgO heterointerfaces, PP Dholabhai and G Pilania and JA Aguiar and A Misra and BP Uberuaga, NATURE COMMUNICATIONS, 5, 5043 (2014). (DOI: 10.1038/ncomms6043) (abstract)
Effect of crystal orientation on tensile mechanical properties of single-crystal tungsten nanowire, B Ma and QH Rao and YH He, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 24, 2904-2910 (2014). (DOI: 10.1016/S1003-6326(14)63425-7) (abstract)
Molecular dynamics simulation of polycrystalline copper, AV Bolesta and VM Fomin, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 55, 800-811 (2014). (DOI: 10.1134/S0021894414050095) (abstract)
Modeling of cross-plane interface thermal conductance between graphene nano-ribbons, V Varshney and J Lee and BL Farmer and AA Voevodin and AK Roy, 2D MATERIALS, 1, 025005 (2014). (DOI: 10.1088/2053-1583/1/2/025005) (abstract)
Topological Defects in Two-Dimensional Crystals: The Stress Buildup and Accumulation, ZG Song and ZP Xu, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 81, 091004 (2014). (DOI: 10.1115/1.4027819) (abstract)
Thermal rectification in a polymer-functionalized single-wall carbon nanotube, S Pal and IK Puri, NANOTECHNOLOGY, 25, 345401 (2014). (DOI: 10.1088/0957-4484/25/34/345401) (abstract)
On the origin of ionicity in ionic liquids. Ion pairing versus charge transfer, O Holloczki and F Malberg and T Welton and B Kirchner, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 16880-16890 (2014). (DOI: 10.1039/c4cp01177e) (abstract)
Inhibition of Hotspot Formation in Polymer Bonded Explosives Using an Interface Matching Low Density Polymer Coating at the Polymer-Explosive Interface, Q An and WA Goddard and SV Zybin and SN Luo, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 19918-19928 (2014). (DOI: 10.1021/jp506501r) (abstract)
Eutectic Combinations as a Pathway to the Formation of Substrate-Based Au-Ge Heterodimers and Hollowed Au Nanocrescents with Tunable Optical Properties, A Sundar and P Farzinpour and KD Gilroy and T Tan and RA Hughes and S Neretina, SMALL, 10, 3379-3388 (2014). (DOI: 10.1002/smll.201400383) (abstract)
Renewal events in glass-forming liquids, J Helfferich, EUROPEAN PHYSICAL JOURNAL E, 37, 73 (2014). (DOI: 10.1140/epje/i2014-14073-6) (abstract)
Micellization Properties of Theta-Shaped, Figure-Eight-Shaped and Linked Rings Copolymers, A Kalogirou and OA Moultos and LN Gergidis and C Vlahos, MACROMOLECULES, 47, 5851-5859 (2014). (DOI: 10.1021/ma501053d) (abstract)
Stabilization of Chitosan Aggregates at the Nanoscale in Solutions in Carbonic Acid, MA Pigaleva and IV Portnov and AA Rudov and IV Blagodatskikh and TE Grigoriev and MO Gallyamov and II Potemkin, MACROMOLECULES, 47, 5749-5758 (2014). (DOI: 10.1021/ma501169c) (abstract)
Preparation, Photophysical Characterization, and Modeling of LDS722/Laponite 2D-Ordered Hybrid Films, N Epelde-Elezcano and E Duque- Redondo and V Martinez-Martinez and H Manzano and I Lopez-Arbeloa, LANGMUIR, 30, 10112-10117 (2014). (DOI: 10.1021/la502081c) (abstract)
Exploring the influence of interparticle friction on critical state behaviour using DEM, X Huang and KJ Hanley and C O'Sullivan and CY Kwok, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 38, 1276-1297 (2014). (DOI: 10.1002/nag.2259) (abstract)
Pseudomagnetic fields in a locally strained graphene drumhead, SZ Zhu and Y Huang and NN Klimov and DB Newell and NB Zhitenev and JA Stroscio and SD Solares and T Li, PHYSICAL REVIEW B, 90, 075426 (2014). (DOI: 10.1103/PhysRevB.90.075426) (abstract)
The role of the CN vibration in the activated dynamics of LiNC (sic) LiCN isomerization in an argon solvent at high temperatures, PL Garcia- Muller and R Hernandez and RM Benito and F Borondo, JOURNAL OF CHEMICAL PHYSICS, 141, 074312 (2014). (DOI: 10.1063/1.4892921) (abstract)
Multiscale modeling of damage progression in nylon 6/clay nanocomposites, SN Song and Y Chen and ZC Su and CG Quan and VBC Tan, COMPOSITES SCIENCE AND TECHNOLOGY, 100, 189-197 (2014). (DOI: 10.1016/j.compscitech.2014.06.014) (abstract)
Self-assembled surfactants on patterned surfaces: confinement and cooperative effects on aggregate morphology, M Suttipong and BP Grady and A Striolo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 16388-16398 (2014). (DOI: 10.1039/c4cp00882k) (abstract)
Dissecting the Mechanism of Martensitic Transformation via Atomic-Scale Observations, XS Yang and S Sun and XL Wu and E Ma and TY Zhang, SCIENTIFIC REPORTS, 4, 6141 (2014). (DOI: 10.1038/srep06141) (abstract)
Diffusivity in asymmetric Yukawa ionic mixtures in dense plasmas, T Haxhimali and RE Rudd and WH Cabot and FR Graziani, PHYSICAL REVIEW E, 90, 023104 (2014). (DOI: 10.1103/PhysRevE.90.023104) (abstract)
Chirality-Controlled Carbon Nanotubes Fabricated by Self-Assembly of Graphene Nanoribbons, C Zhang and ZL Peng and SH Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 19477-19483 (2014). (DOI: 10.1021/jp5058308) (abstract)
Solute-solvent cavity and bridge functions. I. Varying size of the solute, I Vyalov and G Chuev and N Georgi, JOURNAL OF CHEMICAL PHYSICS, 141, 074505 (2014). (DOI: 10.1063/1.4892876) (abstract)
Rare event molecular dynamics simulations of plasma induced surface ablation, O Sharia and J Holzgrafe and N Park and G Henkelman, JOURNAL OF CHEMICAL PHYSICS, 141, 074706 (2014). (DOI: 10.1063/1.4892841) (abstract)
A coarse-grained method based on the analysis of short molecular dynamics trajectories for the simulation of non-Markovian dynamics of molecules adsorbed in microporous materials, AM Pintus and A Gabrieli and FG Pazzona and P Demontis and GB Suffritti, JOURNAL OF CHEMICAL PHYSICS, 141, 074109 (2014). (DOI: 10.1063/1.4890743) (abstract)
Water permeability of nanoporous graphene at realistic pressures for reverse osmosis desalination, D Cohen-Tanugi and JC Grossman, JOURNAL OF CHEMICAL PHYSICS, 141, 074704 (2014). (DOI: 10.1063/1.4892638) (abstract)
Structure and dynamics of confined flexible and unentangled polymer melts in highly adsorbing cylindrical pores, JMY Carrillo and BG Sumpter, JOURNAL OF CHEMICAL PHYSICS, 141, 074904 (2014). (DOI: 10.1063/1.4893055) (abstract)
Phonon thermal transport through tilt grain boundaries in strontium titanate, ZX Zheng and X Chen and BW Deng and A Chernatynskiy and SF Yang and LM Xiong and YP Chen, JOURNAL OF APPLIED PHYSICS, 116, 073706 (2014). (DOI: 10.1063/1.4893648) (abstract)
Anomalous zeta Potential in Foam Films, L Joly and F Detcheverry and AL Biance, PHYSICAL REVIEW LETTERS, 113, 088301 (2014). (DOI: 10.1103/PhysRevLett.113.088301) (abstract)
Spontaneous jamming and unjamming in a hopper with multiple exit orifices, A Kunte and P Doshi and AV Orpe, PHYSICAL REVIEW E, 90, 020201 (2014). (DOI: 10.1103/PhysRevE.90.020201) (abstract)
A robust nanoscale experimental quantification of fracture energy in a bilayer material system, D Lau and K Broderick and MJ Buehler and O Buyukozturk, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 111, 11990-11995 (2014). (DOI: 10.1073/pnas.1402893111) (abstract)
Acoustic excitations and elastic heterogeneities in disordered solids, H Mizuno and S Mossa and JL Barrat, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 111, 11949-11954 (2014). (DOI: 10.1073/pnas.1409490111) (abstract)
Anomalous orientations of a rigid carbon nanotube in a sheared fluid, RY Dong and BY Cao, SCIENTIFIC REPORTS, 4, 6120 (2014). (DOI: 10.1038/srep06120) (abstract)
Impact of uniaxial strain and doping on oxygen diffusion in CeO2, MJD Rushton and A Chroneos, SCIENTIFIC REPORTS, 4, 6068 (2014). (DOI: 10.1038/srep06068) (abstract)
States of a Water Droplet on Nanostructured Surfaces, S Chen and JD Wang and DR Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 18529-18536 (2014). (DOI: 10.1021/jp504070e) (abstract)
Physical aging of polymers of intrinsic microporosity: a SAXS/WAXS study, AG McDermott and PM Budd and NB McKeown and CM Colina and J Runt, JOURNAL OF MATERIALS CHEMISTRY A, 2, 11742-11752 (2014). (DOI: 10.1039/c4ta02165g) (abstract)
Structure and electronic properties of mixed (a plus c) dislocation cores in GaN, MK Horton and SL Rhode and MA Moram, JOURNAL OF APPLIED PHYSICS, 116, 063710 (2014). (DOI: 10.1063/1.4893030) (abstract)
Internal Stress-Induced Orthorhombic Phase in 5-Fold-Twinned Noble Metal Nanowires, Y Zhou and KA Fichthorn, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 18746-18755 (2014). (DOI: 10.1021/jp505334x) (abstract)
Atomic-scale investigation of point defects and hydrogen-solute atmospheres on the edge dislocation mobility in alpha iron, MA Bhatia and S Groh and KN Solanki, JOURNAL OF APPLIED PHYSICS, 116, 064302 (2014). (DOI: 10.1063/1.4892630) (abstract)
Cell-Imprinted Substrates Act as an Artificial Niche for Skin Regeneration, O Mashinchian and S Bonakdar and H Taghinejad and V Satarifard and M Heidari and M Majidi and S Sharifi and A Peirovi and S Saffar and M Taghinejad and M Abdolahad and S Mohajerzadeh and MA Shokrgozar and SM Rezayat and MR Ejtehadi and MJ Dalby and M Mahmoudi, ACS APPLIED MATERIALS & INTERFACES, 6, 13280-13292 (2014). (DOI: 10.1021/am503045b) (abstract)
Self-Enhanced Catalytic Activities of Functionalized Graphene Sheets in the Combustion of Nitromethane: Molecular Dynamic Simulations by Molecular Reactive Force Field, CY Zhang and YS Wen and XG Xue, ACS APPLIED MATERIALS & INTERFACES, 6, 12235-12244 (2014). (DOI: 10.1021/am501562m) (abstract)
Large Capacitance Enhancement Induced by Metal-Doping in Graphene-Based Supercapacitors: A First-Principles-Based Assessment, E Paek and AJ Pak and GS Hwang, ACS APPLIED MATERIALS & INTERFACES, 6, 12168-12176 (2014). (DOI: 10.1021/am501395j) (abstract)
Formation of Microporosity in Hyper-Cross-Linked Polymers, LJ Abbott and CM Colina, MACROMOLECULES, 47, 5409-5415 (2014). (DOI: 10.1021/ma500579x) (abstract)
Molecular Forces Governing Shear and Tensile Failure in Clay-Dye Hybrid Materials, E Duque-Redondo and H Manzano and N Epelde-Elezcano and V Martinez-Martinez and I Lopez-Arbeloa, CHEMISTRY OF MATERIALS, 26, 4338-4345 (2014). (DOI: 10.1021/cm500661d) (abstract)
Size-dependent elastic moduli and vibrational properties of fivefold twinned copper nanowires, YG Zheng and YT Zhao and HF Ye and HW Zhang, NANOTECHNOLOGY, 25, 315701 (2014). (DOI: 10.1088/0957-4484/25/31/315701) (abstract)
Inverse Pseudo Hall-Petch Relation in Polycrystalline Graphene, ZD Sha and SS Quek and QX Pei and ZS Liu and TJ Wang and VB Shenoy and YW Zhang, SCIENTIFIC REPORTS, 4, 5991 (2014). (DOI: 10.1038/srep05991) (abstract)
Nanotube Dispersion and Polymer Conformational Confinement in a Nanocomposite Fiber: A Joint Computational Experimental Study, JS Meng and YY Zhang and SW Cranford and ML Minus, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 9476-9485 (2014). (DOI: 10.1021/jp504726w) (abstract)
Structure and Dynamics of Potassium Chloride in Aqueous Solution, JO Sindt and AJ Alexander and PJ Camp, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 9404-9413 (2014). (DOI: 10.1021/jp5049937) (abstract)
Atomistic Potentials for Trisiloxane, Alkyl Ethoxylate, and Perfluoroalkane-Based Surfactants with TIP4P/2005 and Application to Simulations at the Air-Water Interface, RE Isele-Holder and AE Ismail, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 9284-9297 (2014). (DOI: 10.1021/jp502975p) (abstract)
Simulating acoustic emission: The noise of collapsing domains, EKH Salje and X Wang and X Ding and J Sun, PHYSICAL REVIEW B, 90, 064103 (2014). (DOI: 10.1103/PhysRevB.90.064103) (abstract)
Role of Charge Transfer in Water Diffusivity in Aqueous Ionic Solutions, Y Yao and Y Kanai and ML Berkowitz, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 2711-2716 (2014). (DOI: 10.1021/jz501238v) (abstract)
Atomic Mechanisms and Equation of State of Methane Adsorption in Carbon Nanopores, XY Zhu and YP Zhao, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 17737-17744 (2014). (DOI: 10.1021/jp5047003) (abstract)
Chemical Basis of the Tribological Properties of AgTaO3 Crystal Surfaces, HY Gao and A Otero-De-La-Roza and SM Aouadi and A Martini and ER Johnson, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 17577-17584 (2014). (DOI: 10.1021/jp503673k) (abstract)
Proton Transport Mechanism of Perfluorosulfonic Acid Membranes, J Savage and YLS Tse and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 17436-17445 (2014). (DOI: 10.1021/jp504714d) (abstract)
Atomistic modeling of the sputtering of silicon by electrosprayed nanodroplets, F Saiz and M Gamero-Castano, JOURNAL OF APPLIED PHYSICS, 116, 054303 (2014). (DOI: 10.1063/1.4892442) (abstract)
Effects of ions on the diffusion coefficient of water in carbon nanotubes, X Gao and TS Zhao and ZG Li, JOURNAL OF APPLIED PHYSICS, 116, 054311 (2014). (DOI: 10.1063/1.4892484) (abstract)
Probing red blood cell mechanics, rheology and dynamics with a two- component multi-scale model, XJ Li and ZL Peng and H Lei and M Dao and GE Karniadakis, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 372, 20130389 (2014). (DOI: 10.1098/rsta.2013.0389) (abstract)
A charge optimized many-body (COMB) potential for titanium and titania, YT Cheng and TR Shan and T Liang and RK Behera and SR Phillpot and SB Sinnott, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 315007 (2014). (DOI: 10.1088/0953-8984/26/31/315007) (abstract)
Molecular Dynamics Simulations of Polyamide Membrane, Calcium Alginate Gel, and Their Interactions in Aqueous Solution, Y Xiang and YL Liu and BX Mi and YS Leng, LANGMUIR, 30, 9098-9106 (2014). (DOI: 10.1021/la501811d) (abstract)
Surface tension, viscosity, and rheology of water-based nanofluids: a microscopic interpretation on the molecular level, G Lu and YY Duan and XD Wang, JOURNAL OF NANOPARTICLE RESEARCH, 16, 2564 (2014). (DOI: 10.1007/s11051-014-2564-2) (abstract)
Supramolecular Assembly of Asymmetric Self-Neutralizing Amphiphilic Peptide Wedges, D Van Gough and JS Wheeler and SF Cheng and MJ Stevens and ED Spoerke, LANGMUIR, 30, 9201-9209 (2014). (DOI: 10.1021/la501620g) (abstract)
'Unsticking' and exposing the surface area of graphene bilayers via randomly distributed nanoparticles, K Kwan and SW Cranford, CHEMICAL PHYSICS LETTERS, 609, 65-69 (2014). (DOI: 10.1016/j.cplett.2014.06.032) (abstract)
Dependence of mechanical properties on crystal orientation of semi- crystalline polyethylene structures, X Dong and DL McDowell and SR Kalidindi and KI Jacob, POLYMER, 55, 4248-4257 (2014). (DOI: 10.1016/j.polymer.2014.03.045) (abstract)
Cross link network rearrangement via reactive encapsulation of solvent in epoxy curing: A combined molecular simulation and experimental study, C Jang and M Sharifi and GR Palmese and CF Abrams, POLYMER, 55, 3859-3868 (2014). (DOI: 10.1016/j.polymer.2014.06.022) (abstract)
Atomistic modeling of defect-induced plasticity in CuNb nanocomposites, E Martinez and A Caro and IJ Beyerlein, PHYSICAL REVIEW B, 90, 054103 (2014). (DOI: 10.1103/PhysRevB.90.054103) (abstract)
Design of sustainable V-based hydrogen separation membranes based on grain boundary segregation, WS Ko and JY Oh and JH Shim and JY Suh and WY Yoon and BJ Lee, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 39, 12031-12044 (2014). (DOI: 10.1016/j.ijhydene.2014.06.023) (abstract)
Mechanism for direct graphite-to-diamond phase transition, HX Xie and FX Yin and T Yu and JT Wang and CY Liang, SCIENTIFIC REPORTS, 4, 5930 (2014). (DOI: 10.1038/srep05930) (abstract)
Screw-dislocation constrictions in face-centered cubic crystals, E Martinez and JP Hirth, PHYSICAL REVIEW B, 90, 064102 (2014). (DOI: 10.1103/PhysRevB.90.064102) (abstract)
Predictive simulations of the structural and adsorptive properties for PIM-1 variations, GS Larsen and KE Hart and CM Colina, MOLECULAR SIMULATION, 40, 599-609 (2014). (DOI: 10.1080/08927022.2013.829222) (abstract)
The Joining of Graphene Sheets Under Ar Ion Beam Irradiation, X Wu and HY Zhao and H Murakawa, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 14, 5697-5702 (2014). (DOI: 10.1166/jnn.2014.8849) (abstract)
Molecular Dynamics Analysis of the Thermal Conductivity of Graphene and Silicene Monolayers of Different Lengths, JJ Yeo and TY Ng and ZS Liu, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11, 1790-1796 (2014). (DOI: 10.1166/jctn.2014.3568) (abstract)
The effect of Stone-Thrower-Wales defects on mechanical properties of graphene sheets - A molecular dynamics study, LC He and SS Guo and JC Lei and ZD Sha and ZS Liu, CARBON, 75, 124-132 (2014). (DOI: 10.1016/j.carbon.2014.03.044) (abstract)
Dynamics of small mobile helium clusters near tungsten surfaces, L Hu and KD Hammond and BD Wirth and D Maroudas, SURFACE SCIENCE, 626, 21-25 (2014). (DOI: 10.1016/j.susc.2014.03.020) (abstract)
Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8, MV Parkes and H Demir and SL Teich- McGoldrick and DS Sholl and JA Greathouse and MD Allendorf, MICROPOROUS AND MESOPOROUS MATERIALS, 194, 190-199 (2014). (DOI: 10.1016/j.micromeso.2014.03.027) (abstract)
Molecular simulation of spontaneous encapsulation of C-60 cluster into single-walled carbon nanotubes, SY Liu and LJ Tang and XN Yang, MATERIALS LETTERS, 128, 400-403 (2014). (DOI: 10.1016/j.matlet.2014.04.188) (abstract)
Singularity-free dislocation dynamics with strain gradient elasticity, G Po and M Lazar and D Seif and N Ghoniem, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 68, 161-178 (2014). (DOI: 10.1016/j.jmps.2014.03.005) (abstract)
Molecular dynamics simulations of plastic deformation in Nb/NbC multilayers, I Salehinia and J Wang and DF Bahr and HM Zbib, INTERNATIONAL JOURNAL OF PLASTICITY, 59, 119-132 (2014). (DOI: 10.1016/j.ijplas.2014.03.010) (abstract)
Comparison of several staggered atomistic-to-continuum concurrent coupling strategies, D Davydov and JP Pelteret and P Steinmann, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 277, 260-280 (2014). (DOI: 10.1016/j.cma.2014.04.013) (abstract)
The GranOO workbench, a new tool for developing discrete element simulations, and its application to tribological problems, D Andre and JL Charles and I Iordanoff and J Neauport, ADVANCES IN ENGINEERING SOFTWARE, 74, 40-48 (2014). (DOI: 10.1016/j.advengsoft.2014.04.003) (abstract)
Tension buckling of graphene: A new phenotype, Y Xiang and HS Shen, SOLID STATE COMMUNICATIONS, 192, 20-23 (2014). (DOI: 10.1016/j.ssc.2014.04.021) (abstract)
An XFEM multiscale approach for fracture analysis of carbon nanotube reinforced concrete, M Eftekhari and SH Ardakani and S Mohammadi, THEORETICAL AND APPLIED FRACTURE MECHANICS, 72, 64-75 (2014). (DOI: 10.1016/j.tafmec.2014.06.005) (abstract)
Effect of sample size on the response of DEM samples with a realistic grading, X Huang and KJ Hanley and C O'Sullivan and FCY Kwok, PARTICUOLOGY, 15, 107-115 (2014). (DOI: 10.1016/j.partic.2013.07.006) (abstract)
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Molecular dynamics simulations of uranyl adsorption and structure on the basal surface of muscovite, SL Teich-McGoldrick and JA Greathouse and RT Cygan, MOLECULAR SIMULATION, 40, 610-617 (2014). (DOI: 10.1080/08927022.2013.838675) (abstract)
Response of osteoblast-like MG63 on neoglycosylated collagen matrices, L Russo and A Sgambato and P Giannoni and R Quarto and S Vesentini and A Gautieri and L Cipolla, MEDCHEMCOMM, 5, 1208-1212 (2014). (DOI: 10.1039/c4md00056k) (abstract)
Helium defects interactions and mechanism of helium bubble growth in tungsten: A molecular dynamics simulation, XC Li and YN Liu and Y Yu and GN Luo and XL Shu and GH Lu, JOURNAL OF NUCLEAR MATERIALS, 451, 356-360 (2014). (DOI: 10.1016/j.jnucmat.2014.04.022) (abstract)
Efficient and Minimal Method to Bias Molecular Simulations with Experimental Data, AD White and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 3023-3030 (2014). (DOI: 10.1021/ct500320c) (abstract)
Molecular Dynamics Simulations and Continuum Modeling of Temperature and Strain Rate Dependent Fracture Strength of Graphene With Vacancy Defects, MAN Dewapriya and RKND Rajapakse, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 81, 081010 (2014). (DOI: 10.1115/1.4027681) (abstract)
Learning To Fold Proteins Using Energy Landscape Theory, NP Schafer and BL Kim and WH Zheng and PG Wolynes, ISRAEL JOURNAL OF CHEMISTRY, 54, 1311-1337 (2014). (DOI: 10.1002/ijch.201300145) (abstract)
Molecular Modeling and Electron Transport in Polyethylene, Y Wang and K Wu and D Cubero and N Quirke, IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION, 21, 1726-1734 (2014). (DOI: 10.1109/TDEI.2014.004387) (abstract)
Pyrolysis Mechanism of Metal-Ion-Exchanged Lignite: A Combined Reactive Force Field and Density Functional Theory Study, GY Li and QA Xie and H Zhang and R Guo and F Wang and YH Liang, ENERGY & FUELS, 28, 5373-5381 (2014). (DOI: 10.1021/ef501156b) (abstract)
Theoretical modelling of grain boundary anelastic relaxations, AK Maier and D Mari and I Tkalcec and R Schaller, ACTA MATERIALIA, 74, 132-140 (2014). (DOI: 10.1016/j.actamat.2014.04.016) (abstract)
DNA Base Detection Using a Single-Layer MoS2, AB Farimani and K Min and NR Aluru, ACS NANO, 8, 7914-7922 (2014). (DOI: 10.1021/nn5029295) (abstract)
Seeing Is Believing: Hot Electron Based Gold Nanoplasmonic Optical Hydrogen Sensor, D Sil and KD Gilroy and A Niaux and A Boulesbaa and S Neretina and E Borguet, ACS NANO, 8, 7755-7762 (2014). (DOI: 10.1021/nn500765t) (abstract)
A comprehensive molecular dynamics study of low-angle grain boundary mobility in a pure aluminum system, MJ Rahman and HS Zurob and JJ Hoyt, ACTA MATERIALIA, 74, 39-48 (2014). (DOI: 10.1016/j.actamat.2014.03.063) (abstract)
Molecular Dynamics Simulation of Thermal-Induced Local Heating and Depletion of Ultrathin Perfluoropolyether Lubricant Under Moving Laser Heating, B Li and CH Wong, TRIBOLOGY LETTERS, 55, 303-313 (2014). (DOI: 10.1007/s11249-014-0363-7) (abstract)
A molecular dynamics (MD) simulation study to investigate the role of existing dislocations on the incipient plasticity under nanoindentation, A Ukwatta and A Achuthan, COMPUTATIONAL MATERIALS SCIENCE, 91, 329-338 (2014). (DOI: 10.1016/j.commatsci.2014.05.001) (abstract)
A molecular-dynamics study on carbon diffusion in face-centered cubic iron, TA Timmerscheidt and J von Appen and R Dronskowski, COMPUTATIONAL MATERIALS SCIENCE, 91, 235-239 (2014). (DOI: 10.1016/j.commatsci.2014.04.054) (abstract)
Cross-slip process in model Ni(Al) solid solution: An embedded-atom method study, JP Du and CY Wang and T Yu, COMPUTATIONAL MATERIALS SCIENCE, 91, 192-199 (2014). (DOI: 10.1016/j.commatsci.2014.04.063) (abstract)
A MECHANICAL MODEL FOR SELF-ASSEMBLED GRAPHENE AROUND NANOTUBE, XH Meng and M Li and YL Xing and ZY Bai, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 6, 1450036 (2014). (DOI: 10.1142/S1758825114500367) (abstract)
Atomistic Simulation of Tensile Deformation Behavior of Sigma 5 Tilt Grain Boundaries in Copper Bicrystal, L Zhang and C Lu and K Tieu, SCIENTIFIC REPORTS, 4, 5919 (2014). (DOI: 10.1038/srep05919) (abstract)
Nonclassical nucleation kinetics in the crystallization of a supercooled melt, VV Pisarev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 88, 1382-1387 (2014). (DOI: 10.1134/S0036024414080226) (abstract)
Structural Correspondence of Solution, Liquid Crystal, and Crystalline Phases of the Chromonic Mesogen Sunset Yellow, WC Xiao and CH Hu and DJ Carter and S Nichols and MD Ward and P Raiteri and AL Rohl and B Kahr, CRYSTAL GROWTH & DESIGN, 14, 4166-4176 (2014). (DOI: 10.1021/cg500752x) (abstract)
Multiscale simulations of damage of perfect crystal Cu at high strain rates, S Rawat and M Warrier and S Chaturvedi and VR Ikkurthi, PRAMANA- JOURNAL OF PHYSICS, 83, 265-272 (2014). (DOI: 10.1007/s12043-014-0792-8) (abstract)
Tailoring Pull-out Properties of Single-Walled Carbon Nanotube Bundles by Varying Binding Structures through Molecular Dynamics Simulation, LY Zhang and XQ Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 3200-3206 (2014). (DOI: 10.1021/ct5001473) (abstract)
Nano Cavity Induced Isotope Separation of Zinc: Density Functional Theoretical Modeling, AKS Deb and SM Ali and KT Shenoy and SK Ghosh, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 59, 2472-2484 (2014). (DOI: 10.1021/je5002285) (abstract)
Self-adaptive strain-relaxation optimization for high-energy lithium storage material through crumpling of graphene, YL Zhao and JG Feng and X Liu and FC Wang and LF Wang and CW Shi and L Huang and X Feng and XY Chen and L Xu and MY Yan and QJ Zhang and XD Bai and HA Wu and LQ Mai, NATURE COMMUNICATIONS, 5, 4565 (2014). (DOI: 10.1038/ncomms5565) (abstract)
Strain Engineering in Monolayer Materials Using Patterned Adatom Adsorption, Y Li and KAN Duerloo and EJ Reed, NANO LETTERS, 14, 4299-4305 (2014). (DOI: 10.1021/nl500974t) (abstract)
Molecular dynamics study of cascade damage at SiC/C interface, CL Wang and QY Wang and Y Zhang and ZY Li and B Hong and Z Su and L Dong, ACTA PHYSICA SINICA, 63, 153402 (2014). (DOI: 10.7498/aps.63.153402) (abstract)
Tension-Compression Asymmetry in Mechanical Behavior and Crystal Defect of Thin Ni/Ni3Al (001) Nanowires, JG Yu and QX Zhang, RARE METAL MATERIALS AND ENGINEERING, 43, 1803-1808 (2014). (DOI: 10.1016/S1875-5372(14)60135-1) (abstract)
Polymorphic crystals selected in the nucleation stage, HJ Zhang and SM Peng and XS Zhou and X Ju, EPL, 107, 46002 (2014). (DOI: 10.1209/0295-5075/107/46002) (abstract)
Molecular dynamics simulations of the single-walled carbon nanotubes/poly (phenylacetylene) nanocomposites, S Rouhi and Y Alizadeh and R Ansari, SUPERLATTICES AND MICROSTRUCTURES, 72, 204-218 (2014). (DOI: 10.1016/j.spmi.2013.10.046) (abstract)
Molecular Dynamics Simulations of Deposition and Damage on Tungsten Plasma-Facing Materials by Tungsten Dust, GJ Niu and XC Li and R Ding and Q Xu and GN Luo, PLASMA SCIENCE & TECHNOLOGY, 16, 805-808 (2014). (DOI: 10.1088/1009-0630/16/8/13) (abstract)
From Side Chains Rattling on Picoseconds to Ensemble Simulations of Protein Folding, P Larsson and I Pouya and E Lindahl, ISRAEL JOURNAL OF CHEMISTRY, 54, 1274-1285 (2014). (DOI: 10.1002/ijch.201400020) (abstract)
Influence of chirality on the thermal conductivity of single-walled carbon nanotubes, Y Feng and J Zhu and DW Tang, CHINESE PHYSICS B, 23, 083101 (2014). (DOI: 10.1088/1674-1056/23/8/083101) (abstract)
Early stage spreading: Mechanisms of rapid contact line advance, EB Webb and B Shi, CURRENT OPINION IN COLLOID & INTERFACE SCIENCE, 19, 255-265 (2014). (DOI: 10.1016/j.cocis.2014.10.001) (abstract)
Properties of discrete breathers in graphane from ab initio simulations, GM Chechin and SV Dmitriev and IP Lobzenko and DS Ryabov, PHYSICAL REVIEW B, 90, 045432 (2014). (DOI: 10.1103/PhysRevB.90.045432) (abstract)
Modulation of a Small Two-Domain Lipid Vesicle by Linactants, ZL Li and AA Gorfe, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 9028-9036 (2014). (DOI: 10.1021/jp5042525) (abstract)
Modulation of Dipalmitoylphosphatidylcholine Monolayers by Dimethyl Sulfoxide, AP Dabkowska and LE Collins and DJ Barlow and R Barker and SE McLain and MJ Lawrence and CD Lorenz, LANGMUIR, 30, 8803-8811 (2014). (DOI: 10.1021/la501275h) (abstract)
Lattice thermal conductivity of crystalline and amorphous silicon with and without isotopic effects from the ballistic to diffusive thermal transport regime, M Park and IH Lee and YS Kim, JOURNAL OF APPLIED PHYSICS, 116, 043514 (2014). (DOI: 10.1063/1.4891500) (abstract)
Defect induced plasticity and failure mechanism of boron nitride nanotubes under tension, NMA Krishnan and D Ghosh, JOURNAL OF APPLIED PHYSICS, 116, 044313 (2014). (DOI: 10.1063/1.4891519) (abstract)
Composition and grain size effects on the structural and mechanical properties of CuZr nanoglasses, S Adibi and PS Branicio and YW Zhang and SP Joshi, JOURNAL OF APPLIED PHYSICS, 116, 043522 (2014). (DOI: 10.1063/1.4891450) (abstract)
Diffusive and quantum effects of water properties in different states of matter, KY Yeh and SN Huang and LJ Chen and ST Lin, JOURNAL OF CHEMICAL PHYSICS, 141, 044502 (2014). (DOI: 10.1063/1.4890572) (abstract)
Effect of cation symmetry on the organization of ionic liquids near a charged mica surface, RS Payal and S Balasubramanian, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 284101 (2014). (DOI: 10.1088/0953-8984/26/28/284101) (abstract)
Tension-induced phase transition of single-layer molybdenum disulphide (MoS2) at low temperatures, JH Zhao and LZ Kou and JW Jiang and T Rabczuk, NANOTECHNOLOGY, 25, 295701 (2014). (DOI: 10.1088/0957-4484/25/29/295701) (abstract)
Healing of polymer interfaces: Interfacial dynamics, entanglements, and strength, T Ge and MO Robbins and D Perahia and GS Grest, PHYSICAL REVIEW E, 90, 012602 (2014). (DOI: 10.1103/PhysRevE.90.012602) (abstract)
Sorption Isotherms of Water in Nanopores: Relationship Between Hydropohobicity, Adsorption Pressure, and Hysteresis, MH Factorovich and EG Solveyra and V Molinero and DA Scherlis, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 16290-16300 (2014). (DOI: 10.1021/jp5000396) (abstract)
Multiscale Modeling of Water in Mg-MOF-74: From Electronic Structure Calculations to Adsorption Isotherms, AN Rudenko and S Bendt and FJ Keil, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 16218-16227 (2014). (DOI: 10.1021/jp503778m) (abstract)
Sintering Simulation for Porous Material by Integrating Molecular Dynamics and Master Sintering Curve, K Nakao and T Ishimoto and M Koyama, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 15766-15772 (2014). (DOI: 10.1021/jp503441f) (abstract)
Modeling the Effect of Dissolved Hydrogen Sulfide on Mg2+-Water Complex on Dolomite {104} Surfaces, ZZ Shen and Y Liu and PE Brown and I Szlufarska and HF Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 15716-15722 (2014). (DOI: 10.1021/jp5028417) (abstract)
A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions, SG Srinivasan and N Goldman and I Tamblyn and S Hamel and M Gaus, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 5520-5528 (2014). (DOI: 10.1021/jp5036713) (abstract)
Boundary lubrication with a liquid crystal monolayer, W Chen and S Kulju and AS Foster and MJ Alava and L Laurson, PHYSICAL REVIEW E, 90, 012404 (2014). (DOI: 10.1103/PhysRevE.90.012404) (abstract)
Electron-phonon equilibration in laser-heated gold films, TG White and P Mabey and DO Gericke and NJ Hartley and HW Doyle and D McGonegle and DS Rackstraw and A Higginbotham and G Gregori, PHYSICAL REVIEW B, 90, 014305 (2014). (DOI: 10.1103/PhysRevB.90.014305) (abstract)
Crystal structure and encapsulation dynamics of ice II-structured neon hydrate, XH Yu and JL Zhu and SY Du and HW Xu and SC Vogel and JT Han and TC Germann and JZ Zhang and CQ Jin and JS Francisco and YS Zhao, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 111, 10456-10461 (2014). (DOI: 10.1073/pnas.1410690111) (abstract)
Influence of Contact-Line Curvature on the Evaporation of Nanodroplets from Solid Substrates, JG Zhang and F Leroy and F Muller-Plathe, PHYSICAL REVIEW LETTERS, 113, 046101 (2014). (DOI: 10.1103/PhysRevLett.113.046101) (abstract)
How to quantify structural anomalies in fluids?, YD Fomin and VN Ryzhov and BA Klumov and EN Tsiok, JOURNAL OF CHEMICAL PHYSICS, 141, 034508 (2014). (DOI: 10.1063/1.4890211) (abstract)
An analytical model to predict curvature effects of the carbon nanotube on the overall behavior of nanocomposites, BJ Yang and H Souri and S Kim and S Ryu and HK Lee, JOURNAL OF APPLIED PHYSICS, 116, 033511 (2014). (DOI: 10.1063/1.4890519) (abstract)
Electrochemical Adsorption of OH on Pt(111) in Alkaline Solutions: Combining DFT and Molecular Dynamics, LMC Pinto and P Quaino and MD Arce and E Santos and W Schmickler, CHEMPHYSCHEM, 15, 2003-2009 (2014). (DOI: 10.1002/cphc.201400051) (abstract)
Mechanical properties of MoS2/graphene heterostructures, JW Jiang and HS Park, APPLIED PHYSICS LETTERS, 105, 033108 (2014). (DOI: 10.1063/1.4891342) (abstract)
Scattering of flexural acoustic phonons at grain boundaries in graphene, EE Helgee and A Isacsson, PHYSICAL REVIEW B, 90, 045416 (2014). (DOI: 10.1103/PhysRevB.90.045416) (abstract)
The effects of defects in CO2 diffusion through carbon nanotubes, D Mantzalis and N Asproulis and D Drikakis, CHEMICAL PHYSICS LETTERS, 608, 244-248 (2014). (DOI: 10.1016/j.cplett.2014.05.093) (abstract)
A molecular dynamics study of the relaxation of an excited molecule in crystalline nitromethane, LA Rivera-Rivera and A Siavosh-Haghighi and TD Sewell and DL Thompson, CHEMICAL PHYSICS LETTERS, 608, 120-125 (2014). (DOI: 10.1016/j.cplett.2014.05.065) (abstract)
Characterization of structure and energy of TixCy cluster at early formation stage in iron matrix by molecular dynamics, YN Lv and PD Hodgson and LX Kong and WM Gao, CHEMICAL PHYSICS LETTERS, 608, 40-44 (2014). (DOI: 10.1016/j.cplett.2014.05.091) (abstract)
A molecular dynamics study of the early-time mechanical heating in shock-loaded octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine-based explosives, Y Long and J Chen, JOURNAL OF APPLIED PHYSICS, 116, 033516 (2014). (DOI: 10.1063/1.4890715) (abstract)
Size effects in twinned nanopillars, F Hammami and Y Kulkarni, JOURNAL OF APPLIED PHYSICS, 116, 033512 (2014). (DOI: 10.1063/1.4890541) (abstract)
A novel method for calculating the energy barriers for carbon diffusion in ferrite under heterogeneous stress, DS Tchitchekova and J Morthomas and F Ribeiro and R Ducher and M Perez, JOURNAL OF CHEMICAL PHYSICS, 141, 034118 (2014). (DOI: 10.1063/1.4889854) (abstract)
Coarse-grained modeling of DNA oligomer hybridization: Length, sequence, and salt effects, DM Hinckley and JP Lequieu and JJ de Pablo, JOURNAL OF CHEMICAL PHYSICS, 141, 035102 (2014). (DOI: 10.1063/1.4886336) (abstract)
Simulating particle collisions in homogeneous turbulence with kinematic simulation - A validation study, DW Meyer and ML Eggersdorfer, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 454, 57-64 (2014). (DOI: 10.1016/j.colsurfa.2014.04.010) (abstract)
Chemical and Hydrodynamic Mechanisms for Long-Term Geological Carbon Storage, SJ Altman and B Aminzadeh and MT Balhoff and PC Bennett and SL Bryant and MB Cardenas and K Chaudhary and RT Cygan and W Deng and T Dewers and DA DiCarlo and P Eichhubl and MA Hesse and C Huh and EN Matteo and Y Mehmani and CM Tenney and H Yoon, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 15103-15113 (2014). (DOI: 10.1021/jp5006764) (abstract)
Thermodynamics and Intrinsic Structure of the Al-Pb Liquid-Liquid Interface: A Molecular Dynamics Simulation Study, Y Yang and BB Laird, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 8373-8380 (2014). (DOI: 10.1021/jp5019313) (abstract)
Molecular Dynamics Investigation of the Vibrational Spectroscopy of Isolated Water in an Ionic Liquid, ZL Terranova and SA Corcelli, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 8264-8272 (2014). (DOI: 10.1021/jp501631m) (abstract)
How Short Is Too Short for the Interactions of a Water Potential? Exploring the Parameter Space of a Coarse-Grained Water Model Using Uncertainty Quantification, LC Jacobson and RM Kirby and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 8190-8202 (2014). (DOI: 10.1021/jp5012928) (abstract)
Proton Transport under External Applied Voltage, Z Cao and R Kumar and YX Peng and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 8090-8098 (2014). (DOI: 10.1021/jp501130m) (abstract)
Coarse Graining and Localized Plasticity between Sliding Nanocrystalline Metals, PA Romero and TT Jarvi and N Beckmann and M Mrovec and M Moseler, PHYSICAL REVIEW LETTERS, 113, 036101 (2014). (DOI: 10.1103/PhysRevLett.113.036101) (abstract)
Heat transport across a SiGe nanowire axial junction: Interface thermal resistance and thermal rectification, R Rurali and X Cartoixa and L Colombo, PHYSICAL REVIEW B, 90, 041408 (2014). (DOI: 10.1103/PhysRevB.90.041408) (abstract)
The mechanical properties of a nanoglass/metallic glass/nanoglass sandwich structure, ZD Sha and LC He and QX Pei and ZS Liu and YW Zhang and TJ Wang, SCRIPTA MATERIALIA, 83, 37-40 (2014). (DOI: 10.1016/j.scriptamat.2014.04.009) (abstract)
Ablation of a nanostructured metal surface by ultrashort X-ray pulses, Y Rosandi and HM Urbassek, APPLIED SURFACE SCIENCE, 307, 142-145 (2014). (DOI: 10.1016/j.apsusc.2014.03.193) (abstract)
Can a carbon nano-coating resist metallic phase transformation in silicon substrate during nanoimpact?, S Goel and A Agrawal and NH Faisal, WEAR, 315, 38-41 (2014). (DOI: 10.1016/j.wear.2014.03.009) (abstract)
Atomistic modeling of the crack-void interaction in alpha-Fe, TX Liu and S Groh, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 609, 255-265 (2014). (DOI: 10.1016/j.msea.2014.05.005) (abstract)
Molecular dynamics simulations of edge cracks in copper and aluminum single crystals, CB Cui and HG Beom, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 609, 102-109 (2014). (DOI: 10.1016/j.msea.2014.04.101) (abstract)
Switchable Friction Using Contacts of Stimulus-Responsive and Nonresponding Swollen Polymer Brushes, S de Beer, LANGMUIR, 30, 8085-8090 (2014). (DOI: 10.1021/la5013473) (abstract)
Propensity to Form Amyloid Fibrils Is Encoded as Excitations in the Free Energy Landscape of Monomeric Proteins, PI Zhuravlev and G Reddy and JE Straub and D Thirumalai, JOURNAL OF MOLECULAR BIOLOGY, 426, 2653-2666 (2014). (DOI: 10.1016/j.jmb.2014.05.007) (abstract)
Conformational Mechanism for the Stability of Microtubule-Kinetochore Attachments, Z Bertalan and CAM La Porta and H Maiato and S Zapperi, BIOPHYSICAL JOURNAL, 107, 289-300 (2014). (DOI: 10.1016/j.bpj.2014.06.004) (abstract)
Thermal conductivity and heat transport properties of graphene nanoribbons, SJ Mahdizadeh and EK Goharshadi, JOURNAL OF NANOPARTICLE RESEARCH, 16, 2553 (2014). (DOI: 10.1007/s11051-014-2553-5) (abstract)
Enhanced thermoelectric performance of a quintuple layer of Bi2Te3, J Zhang and HJ Liu and L Cheng and J Wei and J Shi and XF Tang and C Uher, JOURNAL OF APPLIED PHYSICS, 116, 023706 (2014). (DOI: 10.1063/1.4889921) (abstract)
Controlling the number of graphene sheets exfoliated from graphite by designed normal loading and frictional motion, S Lee and W Lu, JOURNAL OF APPLIED PHYSICS, 116, 024313 (2014). (DOI: 10.1063/1.4889924) (abstract)
Water electrolyte transport through corrugated carbon nanopores, AM Kheirabadi and A Moosavi, PHYSICAL REVIEW E, 90, 012304 (2014). (DOI: 10.1103/PhysRevE.90.012304) (abstract)
Thermal transport along Bi2Te3 topological insulator nanowires, CX Yu and G Zhang and LM Peng and WH Duan and YW Zhang, APPLIED PHYSICS LETTERS, 105, 023903 (2014). (DOI: 10.1063/1.4890846) (abstract)
Substrate Curvature Gradient Drives Rapid Droplet Motion, CJ Lv and C Chen and YC Chuang and FG Tseng and YJ Yin and F Grey and QS Zheng, PHYSICAL REVIEW LETTERS, 113, 026101 (2014). (DOI: 10.1103/PhysRevLett.113.026101) (abstract)
Investigations of the Intermolecular Forces between RDX and Polyethylene by Force-Distance Spectroscopy and Molecular Dynamics Simulations, DE Taylor and KE Strawhecker and ER Shanholtz and DC Sorescu and RC Sausa, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 5083-5097 (2014). (DOI: 10.1021/jp5039317) (abstract)
Nanoindentation of polysilicon and single crystal silicon: Molecular dynamics simulation and experimental validation, S Goel and NH Faisal and XC Luo and JW Yan and A Agrawal, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 275304 (2014). (DOI: 10.1088/0022-3727/47/27/275304) (abstract)
Gas Membrane Selectivity Enabled by Zeolitic lmidazolate Framework Electrostatics, KG Ray and DL Olmsted and JMR Burton and Y Houndonougbo and BB Laird and M Asta, CHEMISTRY OF MATERIALS, 26, 3976-3985 (2014). (DOI: 10.1021/cm5015477) (abstract)
Thermal resistance at an interface between a crystal and its melt, Z Liang and WJ Evans and P Keblinski, JOURNAL OF CHEMICAL PHYSICS, 141, 014706 (2014). (DOI: 10.1063/1.4885849) (abstract)
Phonon scattering and thermal conductivity of pillared graphene structures with carbon nanotube-graphene intramolecular junctions, J Park and V Prakash, JOURNAL OF APPLIED PHYSICS, 116, 014303 (2014). (DOI: 10.1063/1.4885055) (abstract)
Effect of point and grain boundary defects on the mechanical behavior of monolayer MoS2 under tension via atomistic simulations, KQ Dang and DE Spearot, JOURNAL OF APPLIED PHYSICS, 116, 013508 (2014). (DOI: 10.1063/1.4886183) (abstract)
Effect of structural features on the thermal conductivity of SiGe-based materials, KR Hahn and C Melis and L Colombo, EUROPEAN PHYSICAL JOURNAL B, 87, 150 (2014). (DOI: 10.1140/epjb/e2014-50239-5) (abstract)
Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(10 (1)over-bar 0) using charge optimized many body potentials, T Liang and YT Cheng and XW Nie and WJ Luo and A Asthagiri and MJ Janik and E Andrews and J Flake and SB Sinnott, CATALYSIS COMMUNICATIONS, 52, 84-87 (2014). (DOI: 10.1016/j.catcom.2013.11.033) (abstract)
Columnar Growth of BiFeO3 Films Prepared by Magnetic-field-assisted Pulsed Laser Deposition, T Kanashima and JM Park and D Ricinschi and M Okuyama, FERROELECTRICS, 466, 63-73 (2014). (DOI: 10.1080/00150193.2014.894869) (abstract)
Biomarker Binding on an Antibody-Functionalized Biosensor Surface: The Influence of Surface Properties, Electric Field, and Coating Density, YH Zhou and W Hu and B Peng and YL Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 14586-14594 (2014). (DOI: 10.1021/jp501885p) (abstract)
Atomistic modeling of strain-controlled cyclic loading in TiAl crystalline nanowire, VK Sutrakar, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 265003 (2014). (DOI: 10.1088/0953-8984/26/26/265003) (abstract)
A charge optimized many-body potential for titanium nitride (TiN), YT Cheng and T Liang and JA Martinez and SR Phillpot and SB Sinnott, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 265004 (2014). (DOI: 10.1088/0953-8984/26/26/265004) (abstract)
Anomalous thermal transport along the grain boundaries of bicrystalline graphene nanoribbons from atomistic simulations, TH Liu and SC Lee and CW Pao and CC Chang, CARBON, 73, 432-442 (2014). (DOI: 10.1016/j.carbon.2014.03.005) (abstract)
Velocity distribution and velocity correlation of mixture of gases in a nanochannel, SK Prabha and SP Sathian, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 81, 52-58 (2014). (DOI: 10.1016/j.ijthermalsci.2014.02.008) (abstract)
Nanoindentation and nanoscratching of iron: Atomistic simulation of dislocation generation and reactions, Y Gao and CJ Ruestes and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 90, 232-240 (2014). (DOI: 10.1016/j.commatsci.2014.04.027) (abstract)
Ionic motion during field-assisted oxidation of aluminium studied by molecular dynamics simulations, A Gubbels-Elzas and BJ Thijsse, COMPUTATIONAL MATERIALS SCIENCE, 90, 196-202 (2014). (DOI: 10.1016/j.commatsci.2014.03.062) (abstract)
Orientation-dependent response of defective Tantalum single crystals, D Tramontina and C Ruestes and YZ Tang and E Bringa, COMPUTATIONAL MATERIALS SCIENCE, 90, 82-88 (2014). (DOI: 10.1016/j.commatsci.2014.03.069) (abstract)
Atomistic Simulation of Interfacial Behaviour in Graphene-Polymer Nanocomposite, MC Wang and C Yan, SCIENCE OF ADVANCED MATERIALS, 6, 1501-1505 (2014). (DOI: 10.1166/sam.2014.1810) (abstract)
Multiscale simulation reveals a multifaceted mechanism of proton permeation through the influenza A M2 proton channel, RB Liang and H Li and JMJ Swanson and GA Voth, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 111, 9396-9401 (2014). (DOI: 10.1073/pnas.1401997111) (abstract)
Low-density three-dimensional foam using self-reinforced hybrid two- dimensional atomic layers, S Vinod and CS Tiwary and PAD Autreto and J Taha-Tijerina and S Ozden and AC Chipara and R Vajtai and DS Galvao and TN Narayanan and PM Ajayan, NATURE COMMUNICATIONS, 5, 4541 (2014). (DOI: 10.1038/ncomms5541) (abstract)
Unzipping Carbon Nanotubes at High Impact, S Ozden and PAS Autreto and CS Tiwary and S Khatiwada and L Machado and DS Galvao and R Vajtai and EV Barrera and PM Ajayan, NANO LETTERS, 14, 4131-4137 (2014). (DOI: 10.1021/nl501753n) (abstract)
Molecular dynamics simulations of grain boundary mobility in Al, Cu and gamma-Fe using a symmetrical driving force, F Ulomek and V Mohles, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 055011 (2014). (DOI: 10.1088/0965-0393/22/5/055011) (abstract)
EON: software for long time simulations of atomic scale systems, ST Chill and M Welborn and R Terrell and L Zhang and JC Berthet and A Pedersen and H Jonsson and G Henkelman, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 055002 (2014). (DOI: 10.1088/0965-0393/22/5/055002) (abstract)
New Insight into the Stability of CaCO3 Surfaces and Nanoparticles via Molecular Simulation, AM Bano and PM Rodger and D Quigley, LANGMUIR, 30, 7513-7521 (2014). (DOI: 10.1021/la501409j) (abstract)
Defects controlled wrinkling and topological design in graphene, T Zhang and XY Li and HJ Gao, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 67, 2-13 (2014). (DOI: 10.1016/j.jmps.2014.02.005) (abstract)
Multiscale Reactive Molecular Dynamics for Absolute pK(a) Predictions and Amino Acid Deprotonation, JG Nelson and YX Peng and DW Silverstein and JMJ Swanson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 2729-2737 (2014). (DOI: 10.1021/ct500250f) (abstract)
Parallel implementation of isothermal and isoenergetic Dissipative Particle Dynamics using Shardlow-like splitting algorithms, JP Larentzos and JK Brennan and JD Moore and M Lisal and WD Mattson, COMPUTER PHYSICS COMMUNICATIONS, 185, 1987-1998 (2014). (DOI: 10.1016/j.cpc.2014.03.029) (abstract)
Simulations of bcc tantalum screw dislocations: Why classical inter- atomic potentials predict {112} slip, LM Hale and JA Zimmerman and CR Weinberger, COMPUTATIONAL MATERIALS SCIENCE, 90, 106-115 (2014). (DOI: 10.1016/j.commatsci.2014.03.064) (abstract)
Load transfer of graphene/carbon nanotube/polyethylene hybrid nanocomposite by molecular dynamics simulation, YC Zhang and XY Zhuang and J Muthu and T Mabrouki and M Fontaine and YD Gong and T Rabczuk, COMPOSITES PART B-ENGINEERING, 63, 27-33 (2014). (DOI: 10.1016/j.compositesb.2014.03.009) (abstract)
Predicting the mechanical behavior of amorphous polymeric materials under strain through multi-scale simulation, MC Araujo and JP Martins and SM Mirkhalaf and S Lanceros-Mendez and FMA Pires and R Simoes, APPLIED SURFACE SCIENCE, 306, 37-46 (2014). (DOI: 10.1016/j.apsusc.2014.03.072) (abstract)
Strength and Toughness of Graphdiyne/Copper Nanocomposites, RE Roman and SW Cranford, ADVANCED ENGINEERING MATERIALS, 16, 862-871 (2014). (DOI: 10.1002/adem.201400160) (abstract)
Effect of single nanoparticle on the polymer crystallization behavior, FL Duan and Y Wang, ACTA PHYSICA SINICA, 63, 136102 (2014). (DOI: 10.7498/aps.63.136102) (abstract)
Studies on the effect of curvature on the surface properties of nanodrops, AR Nair and SP Sathian, JOURNAL OF MOLECULAR LIQUIDS, 195, 248-254 (2014). (DOI: 10.1016/j.molliq.2014.02.030) (abstract)
A simulation approach to study photo-degradation processes of polymeric coatings, H Makki and KNS Adema and EAJF Peters and J Laven and LGJ van der Ven and RATM van Benthem and G de With, POLYMER DEGRADATION AND STABILITY, 105, 68-79 (2014). (DOI: 10.1016/j.polymdegradstab.2014.03.040) (abstract)
The Flexible Rare Event Sampling Harness System (FRESHS), K Kratzer and JT Berryman and A Taudt and J Zeman and A Arnold, COMPUTER PHYSICS COMMUNICATIONS, 185, 1875-1885 (2014). (DOI: 10.1016/j.cpc.2014.03.013) (abstract)
Atomic-scale analysis of liquid-gallium embrittlement of aluminum grain boundaries, M Rajagopalan and MA Bhatia and MA Tschopp and DJ Srolovitz and KN Solanki, ACTA MATERIALIA, 73, 312-325 (2014). (DOI: 10.1016/j.actamat.2014.04.011) (abstract)
Stability and amorphization of Cu-Nb interfaces during severe plastic deformation: Molecular dynamics simulations of simple shear, J Zhou and RS Averback and P Bellon, ACTA MATERIALIA, 73, 116-127 (2014). (DOI: 10.1016/j.actamat.2014.03.055) (abstract)
Tensile Properties of Si Nanowires with Faulted Stacking Layers, HF Zhan and YT Gu and C Yan and PKDV Yarlagadda, SCIENCE OF ADVANCED MATERIALS, 6, 1489-1492 (2014). (DOI: 10.1166/sam.2014.1800) (abstract)
Response of the Al Sigma 5 < 001 > {310} Symmetric Tilt Grain Boundary to the Shear Deformation Simulated by Molecular Dynamics, KY Cheng and C Lu and K Tieu, SCIENCE OF ADVANCED MATERIALS, 6, 1322-1329 (2014). (DOI: 10.1166/sam.2014.1808) (abstract)
On the accurate description of uranium metallic phases: a MEAM interatomic potential approach, JR Fernandez and MI Pascuet, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 055019 (2014). (DOI: 10.1088/0965-0393/22/5/055019) (abstract)
Influences of triple junctions on stress-assisted grain boundary motion in nanocrystalline materials, M Aramfard and C Deng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 055012 (2014). (DOI: 10.1088/0965-0393/22/5/055012) (abstract)
Young's modulus prediction of hexagonal nanosheets and nanotubes based on dimensional analysis and atomistic simulations, MQ Le, MECCANICA, 49, 1709-1719 (2014). (DOI: 10.1007/s11012-014-9976-z) (abstract)
Calibration and validation of coarse-grained models of atomic systems: application to semiconductor manufacturing, K Farrell and JT Oden, COMPUTATIONAL MECHANICS, 54, 3-19 (2014). (DOI: 10.1007/s00466-014-1028-y) (abstract)
Evaluation of repeated single-point diamond turning on the deformation behavior of monocrystalline silicon via molecular dynamic simulations, L Zhang and HW Zhao and YH Yang and H Huang and ZC Ma and MK Shao, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 116, 141-150 (2014). (DOI: 10.1007/s00339-014-8243-4) (abstract)
Energies of formation and structures of point defects at tilt grain boundaries in molybdenum, II Novoselov and AY Kuksin and AV Yanilkin, PHYSICS OF THE SOLID STATE, 56, 1401-1407 (2014). (DOI: 10.1134/S1063783414070282) (abstract)
Effect of vacancies and interstitials in the dumbbell configuration on the shear modulus and vibrational density of states of copper, RA Konchakov and VA Khonik, PHYSICS OF THE SOLID STATE, 56, 1368-1373 (2014). (DOI: 10.1134/S1063783414070208) (abstract)
Dissipative particle dynamics simulation of dilute polymer solutions- Inertial effects and hydrodynamic interactions, TY Zhao and XG Wang and L Jiang and RG Larson, JOURNAL OF RHEOLOGY, 58, 1039-1058 (2014). (DOI: 10.1122/1.4883745) (abstract)
Role of Intrafibrillar Collagen Mineralization in Defining the Compressive Properties of Nascent Bone, AK Nair and A Gautieri and MJ Buehler, BIOMACROMOLECULES, 15, 2494-2500 (2014). (DOI: 10.1021/bm5003416) (abstract)
Influence of Homogeneous Electric Field on the Structure and Growth of Ice, XX Zhang and M Chen, ACTA PHYSICO-CHIMICA SINICA, 30, 1208-1214 (2014). (DOI: 10.3866/PKU.WHXB201405095) (abstract)
Molecular Mechanism of Selective Binding of Peptides to Silicon Surface, SK Ramakrishnan and M Martin and T Cloitre and L Firlej and C Gergely, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 54, 2117-2126 (2014). (DOI: 10.1021/ci500260v) (abstract)
Salt Effect on Osmotic Pressure of Polyelectrolyte Solutions: Simulation Study, JMY Carrillo and AV Dobrynin, POLYMERS, 6, 1897-1913 (2014). (DOI: 10.3390/polym6071897) (abstract)
Atomic-Scale Wear of Amorphous Hydrogenated Carbon during Intermittent Contact: A Combined Study Using Experiment, Simulation, and Theory, V Vahdat and KE Ryan and PL Keating and YJ Jiang and SP Adiga and JD Schal and KT Turner and JA Harrison and RW Carpick, ACS NANO, 8, 7027-7040 (2014). (DOI: 10.1021/nn501896e) (abstract)
The critical power to maintain thermally stable molecular junctions, YL Wang and ZP Xu, NATURE COMMUNICATIONS, 5, 4297 (2014). (DOI: 10.1038/ncomms5297) (abstract)
E-science infrastructures for molecular modeling and parametrization, N Shen and Y Fan and S Pamidighantam, JOURNAL OF COMPUTATIONAL SCIENCE, 5, 576-589 (2014). (DOI: 10.1016/j.jocs.2014.01.005) (abstract)
The effect of substrate on thermodynamic and kinetic anisotropies in atomic thin films, A Haji-Akbari and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 141, 024506 (2014). (DOI: 10.1063/1.4885365) (abstract)
Adapting SAFT-gamma perturbation theory to site-based molecular dynamics simulation. II. Confined fluids and vapor-liquid interfaces, AF Ghobadi and JR Elliott, JOURNAL OF CHEMICAL PHYSICS, 141, 024708 (2014). (DOI: 10.1063/1.4886398) (abstract)
Liquid-state polaron theory of the hydrated electron revisited, JP Donley and DR Heine and CA Tormey and DT Wu, JOURNAL OF CHEMICAL PHYSICS, 141, 024504 (2014). (DOI: 10.1063/1.4886195) (abstract)
Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: The role of the potential, M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 141, 024507 (2014). (DOI: 10.1063/1.4886421) (abstract)
Structural characterization of amorphous materials applied to low-k organosilicate materials, AC Raymunt and P Clancy, THIN SOLID FILMS, 562, 411-422 (2014). (DOI: 10.1016/j.tsf.2014.03.040) (abstract)
Visco-elastic fluid simulations of coherent structures in strongly coupled dusty plasma medium, VS Dharodi and SK Tiwari and A Das, PHYSICS OF PLASMAS, 21, 073705 (2014). (DOI: 10.1063/1.4888882) (abstract)
Molecular dynamics simulations of hydrogen diffusion behaviour at tungsten surface, YN Liu and Y Yu and XL Shu and GH Lu, MATERIALS RESEARCH INNOVATIONS, 18, 1040-1044 (2014). (DOI: 10.1179/1432891714Z.000000000857) (abstract)
Molecular dynamics simulation on mechanical properties of crystalline CoSb3 with nanopores, W Li and P Zhai and G Li and X Yang and L Liu, MATERIALS RESEARCH INNOVATIONS, 18, 106-109 (2014). (DOI: 10.1179/1432891714Z.000000000656) (abstract)
Molecular dynamics simulation of Cu-Zr-Al metallic-glass films under indentation, YC Wang and CY Wu, THIN SOLID FILMS, 561, 114-119 (2014). (DOI: 10.1016/j.tsf.2013.05.168) (abstract)
Efficient 3D kinetic monte carlo method for modeling of molecular structure and dynamics, M Panshenskov and IA Solov'yov and AV Solov'yov, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 1317-1329 (2014). (DOI: 10.1002/jcc.23613) (abstract)
Freezing of Lennard-Jones fluid on a patterned substrate, HJ Zhang and SM Peng and L Mao and XS Zhou and JH Liang and CB Wan and J Zheng and X Ju, PHYSICAL REVIEW E, 89, 062410 (2014). (DOI: 10.1103/PhysRevE.89.062410) (abstract)
First-principles study of multicontrol graphene doping using light- switching molecules, JP Trinastic and HP Cheng, PHYSICAL REVIEW B, 89, 245447 (2014). (DOI: 10.1103/PhysRevB.89.245447) (abstract)
Radiation effects on the D to G Raman intensities of carbon nanotubes, A Aitkaliyeva and MS Martin and TA Harriman and DS Hildebrand and DA Lucca and J Wang and D Chen and L Shao, PHYSICAL REVIEW B, 89, 235437 (2014). (DOI: 10.1103/PhysRevB.89.235437) (abstract)
In-silico investigation of Rayleigh instability in ultra-thin copper nanowire in premelting regime, A Dutta and S Chatterjee and AK Raychaudhuri and A Moitra and T Saha-Dasgupta, JOURNAL OF APPLIED PHYSICS, 115, 244303 (2014). (DOI: 10.1063/1.4885044) (abstract)
Adsorption and diffusion of colloidal Au nanoparticles at a liquid- vapor interface, NN Poddar and JG Amar, JOURNAL OF CHEMICAL PHYSICS, 140, 244702 (2014). (DOI: 10.1063/1.4884022) (abstract)
Three-body interactions in complex fluids: Virial coefficients from simulation finite-size effects, DJ Ashton and NB Wilding, JOURNAL OF CHEMICAL PHYSICS, 140, 244118 (2014). (DOI: 10.1063/1.4883718) (abstract)
Adapted solute drag model for impurity-controlled grain boundary motion, H Sun and C Deng, JOURNAL OF MATERIALS RESEARCH, 29, 1369-1375 (2014). (DOI: 10.1557/jmr.2014.136) (abstract)
Hydrogenated Grain Boundaries Control the Strength and Ductility of Polycrystalline Graphene, NN Li and ZD Sha and QX Pei and YW Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 13769-13774 (2014). (DOI: 10.1021/jp502084f) (abstract)
Why are some Interfaces in Materials Stronger than others?, SJ Fensin and EK Cerreta and GT Gray and SM Valone, SCIENTIFIC REPORTS, 4, 5461 (2014). (DOI: 10.1038/srep05461) (abstract)
Development of AMOEBA Force Field for 1,3-Dimethylimidazolium Based Ionic Liquids, ON Starovoytov and H Torabifard and GA Cisneros, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 7156-7166 (2014). (DOI: 10.1021/jp503347f) (abstract)
Starlike polymer brushes in Theta-solvent, CF Su and W Cui and H Merlitz and CX Wu and JU Sommer, POLYMER, 55, 3254-3260 (2014). (DOI: 10.1016/j.polymer.2014.05.039) (abstract)
Characterization of sheared colloidal aggregation using Langevin dynamics simulation, S Markutsya and RO Fox and S Subramaniam, PHYSICAL REVIEW E, 89, 062312 (2014). (DOI: 10.1103/PhysRevE.89.062312) (abstract)
Grafted Polyrotaxanes: Scaling Theory and Molecular Dynamics Simulations, H Merlitz and W Cui and CF Su and CX Wu and JU Sommer, MACROMOLECULES, 47, 4110-4117 (2014). (DOI: 10.1021/ma500032a) (abstract)
How to remove the spurious resonances from ring polymer molecular dynamics, M Rossi and M Ceriotti and DE Manolopoulos, JOURNAL OF CHEMICAL PHYSICS, 140, 234116 (2014). (DOI: 10.1063/1.4883861) (abstract)
Integral equation theory for atactic polystyrene nanocomposite melts with a multi-site model, QZ Xu and L Chen, JOURNAL OF CHEMICAL PHYSICS, 140, 234901 (2014). (DOI: 10.1063/1.4882355) (abstract)
Extension and evaluation of the multilevel summation method for fast long-range electrostatics calculations, SG Moore and PS Crozier, JOURNAL OF CHEMICAL PHYSICS, 140, 234112 (2014). (DOI: 10.1063/1.4883695) (abstract)
Structural heterogeneities at the origin of acoustic and transport anomalies in glycerol glass-former, R Busselez and T Pezeril and VE Gusev, JOURNAL OF CHEMICAL PHYSICS, 140, 234505 (2014). (DOI: 10.1063/1.4883504) (abstract)
Striking role of non-bridging oxygen on glass transition temperature of calcium aluminosilicate glass-formers, M Bouhadja and N Jakse and A Pasturel, JOURNAL OF CHEMICAL PHYSICS, 140, 234507 (2014). (DOI: 10.1063/1.4882283) (abstract)
Role of the mesoscale in migration kinetics of flat grain boundaries, CP Race and J von Pezold and J Neugebauer, PHYSICAL REVIEW B, 89, 214110 (2014). (DOI: 10.1103/PhysRevB.89.214110) (abstract)
Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials, JK Brennan and M Lisal and JD Moore and S Izvekov and IV Schweigert and JP Larentzos, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 2144-2149 (2014). (DOI: 10.1021/jz500756s) (abstract)
Structural Arrangements of Isomorphic Substitutions in Smectites: Molecular Simulation of the Swelling Properties, Inter layer Structure, and Dynamics of Hydrated Cs-Montmorillonite Revisited with New Clay Models, BF Ngouana and AG Kalinichev, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 12758-12773 (2014). (DOI: 10.1021/jp500538z) (abstract)
Graphene Sculpturene Nanopores for DNA Nucleobase Sensing, H Sadeghi and L Algaragholy and T Pope and S Bailey and D Visontai and D Manrique and J Ferrer and V Garcia-Suarez and S Sangtarash and CJ Lambert, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 6908-6914 (2014). (DOI: 10.1021/jp5034917) (abstract)
Molecular Dynamics Simulation Study of a Polysulfone-Based Anion Exchange Membrane in Comparison with the Proton Exchange Membrane, KW Han and KH Ko and K Abu-Hakmeh and C Bae and YJ Sohn and SS Jang, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 12577-12587 (2014). (DOI: 10.1021/jp412473j) (abstract)
The effect of deposition energy of energetic atoms on the growth and structure of ultrathin amorphous carbon films studied by molecular dynamics simulations, N Wang and K Komvopoulos, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 245303 (2014). (DOI: 10.1088/0022-3727/47/24/245303) (abstract)
Sublattice parallel replica dynamics, E Martinez and BP Uberuaga and AF Voter, PHYSICAL REVIEW E, 89, 063308 (2014). (DOI: 10.1103/PhysRevE.89.063308) (abstract)
Thermal transport in folded zigzag and armchair graphene nanoribbons, HS Zhang and T Zhou and GF Xie and JX Cao and ZQ Yang, APPLIED PHYSICS LETTERS, 104, 241908 (2014). (DOI: 10.1063/1.4884278) (abstract)
An informatics based analysis of the impact of isotope substitution on phonon modes in graphene, S Broderick and U Ray and S Srinivasan and K Rajan and G Balasubramanian, APPLIED PHYSICS LETTERS, 104, 243110 (2014). (DOI: 10.1063/1.4884201) (abstract)
Solid solution strengthening and softening due to collective nanocrystalline deformation physics, TJ Rupert, SCRIPTA MATERIALIA, 81, 44-47 (2014). (DOI: 10.1016/j.scriptamat.2014.03.006) (abstract)
Melting of crystalline silicon thin films, HTT Nguyen and VV Hoang and LNT Minh, COMPUTATIONAL MATERIALS SCIENCE, 89, 97-101 (2014). (DOI: 10.1016/j.commatsci.2014.03.039) (abstract)
Transport characteristics of water molecules in carbon nanotubes investigated by using molecular dynamics simulation, V Vijayaraghavan and CH Wong, COMPUTATIONAL MATERIALS SCIENCE, 89, 36-44 (2014). (DOI: 10.1016/j.commatsci.2014.03.025) (abstract)
A metric to gauge local distortion in metallic glasses and supercooled liquids, C Wu and NC Karayiannis and M Laso and DD Qu and Q Luo and J Shen, ACTA MATERIALIA, 72, 229-238 (2014). (DOI: 10.1016/j.actamat.2014.03.046) (abstract)
Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion, TC Moore and CR Iacovella and C McCabe, JOURNAL OF CHEMICAL PHYSICS, 140, 224104 (2014). (DOI: 10.1063/1.4880555) (abstract)
A kinematic study of energy barriers for crack formation in graphene tilt boundaries, M Daly and CV Singh, JOURNAL OF APPLIED PHYSICS, 115, 223513 (2014). (DOI: 10.1063/1.4883190) (abstract)
Twinnability of hcp metals at the nanoscale, YF Guo and S Xu and XZ Tang and YS Wang and S Yip, JOURNAL OF APPLIED PHYSICS, 115, 224902 (2014). (DOI: 10.1063/1.4881756) (abstract)
Reorientation of a dipolar monolayer and dipolar solvent, T Yi and S Lichter, PHYSICAL REVIEW E, 89, 062404 (2014). (DOI: 10.1103/PhysRevE.89.062404) (abstract)
Thermal Conduction Across Graphene Cross-Linkers, XJ Liu and G Zhang and YW Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 12541-12547 (2014). (DOI: 10.1021/jp502564e) (abstract)
Nucleation and growth mechanisms of hcp domains in compressed iron, WW Pang and P Zhang and GC Zhang and AG Xu and XG Zhao, SCIENTIFIC REPORTS, 4, 5273 (2014). (DOI: 10.1038/srep05273) (abstract)
Charged Dendrimers in Trivalent Salt Solutions under the Action of DC Electric Fields, AK Das and PY Hsiao, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 6265-6276 (2014). (DOI: 10.1021/jp4116589) (abstract)
Refined Method for Predicting Electrochemical Windows of Ionic Liquids and Experimental Validation Studies, Y Zhang and CJ Shi and JF Brennecke and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 6250-6255 (2014). (DOI: 10.1021/jp5034257) (abstract)
Effect of Cation Asymmetry on the Aggregation in Aqueous 1-Alkyl,3-decylimidazolium Bromide Solutions: Molecular Dynamics Studies, S Palchowdhury and BL Bhargava, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 6241-6249 (2014). (DOI: 10.1021/jp503301d) (abstract)
Nanoscale Structure of Cement: Viewpoint of Rigidity Theory, M Bauchy and MJA Qomi and C Bichara and FJ Ulm and RJM Pellenq, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 12485-12493 (2014). (DOI: 10.1021/jp502550z) (abstract)
Structure of Dendrimer Brushes: Mean-Field Theory and MD Simulations, W Cui and CF Su and H Merlitz and CX Wu and JU Sommer, MACROMOLECULES, 47, 3645-3653 (2014). (DOI: 10.1021/ma500129h) (abstract)
Capillary adhesion at the nanometer scale, SF Cheng and MO Robbins, PHYSICAL REVIEW E, 89, 062402 (2014). (DOI: 10.1103/PhysRevE.89.062402) (abstract)
Strengthening metal nanolaminates under shock compression through dual effect of strong and weak graphene interface, XY Liu and FC Wang and HA Wu and WQ Wang, APPLIED PHYSICS LETTERS, 104, 231901 (2014). (DOI: 10.1063/1.4882085) (abstract)
Order and disorder in calcium-silicate-hydrate, M Bauchy and MJA Qomi and FJ Ulm and RJM Pellenq, JOURNAL OF CHEMICAL PHYSICS, 140, 214503 (2014). (DOI: 10.1063/1.4878656) (abstract)
Molecular dynamics simulation of electrokinetic flow of an aqueous electrolyte solution in nanochannels, H Yoshida and H Mizuno and T Kinjo and H Washizu and JL Barrat, JOURNAL OF CHEMICAL PHYSICS, 140, 214701 (2014). (DOI: 10.1063/1.4879547) (abstract)
Cavitation in a metallic liquid: Homogeneous nucleation and growth of nanovoids, Y Cai and HA Wu and SN Luo, JOURNAL OF CHEMICAL PHYSICS, 140, 214317 (2014). (DOI: 10.1063/1.4880960) (abstract)
Polyelectrolyte brushes in monovalent and multivalent salt solutions, VS Guptha and PY Hsiao, POLYMER, 55, 2900-2912 (2014). (DOI: 10.1016/j.polymer.2014.04.035) (abstract)
Radiation-Induced Nucleation of Diamond from Amorphous Carbon: Effect of Hydrogen, YQ Sun and AG Kvashnin and PB Sorokin and BI Yakobson and WE Billups, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 1924-1928 (2014). (DOI: 10.1021/jz5007912) (abstract)
Influence of Structural Heterogeneity on Diffusion of CH4 and CO2 in Silicon Carbide-Derived Nanoporous Carbon, AH Farmahini and A Shahtalebi and H Jobic and SK Bhatia, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 11784-11798 (2014). (DOI: 10.1021/jp502929k) (abstract)
Interfacial Thermodynamics of Water and Six Other Liquid Solvents, TA Pascal and WA Goddard, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 5943-5956 (2014). (DOI: 10.1021/jp410861h) (abstract)
Ice Crystallization in Ultrafine Water-Salt Aerosols: Nucleation, Ice- Solution Equilibrium, and Internal Structure, A Hudait and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 8081-8093 (2014). (DOI: 10.1021/ja503311r) (abstract)
Molecular dynamics simulations of clusters and thin film growth in the context of plasma sputtering deposition, L Xie and P Brault and JM Bauchire and AL Thomann and L Bedra, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 224004 (2014). (DOI: 10.1088/0022-3727/47/22/224004) (abstract)
Understanding polyethylene surface functionalization by an atmospheric He/O-2 plasma through combined experiments and simulations, T Dufour and J Minnebo and S Abou Rich and EC Neyts and A Bogaerts and F Reniers, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 224007 (2014). (DOI: 10.1088/0022-3727/47/22/224007) (abstract)
Collective nature of plasticity in mediating phase transformation under shock compression, HX Zong and XD Ding and T Lookman and J Li and J Sun and EK Cerreta and AP Escobedo and FL Addessio and CA Bronkhorst, PHYSICAL REVIEW B, 89, 220101 (2014). (DOI: 10.1103/PhysRevB.89.220101) (abstract)
Molecular-dynamics simulation of the synthesis of intermetallic Ti-Al, SP Kiselev and EV Zhirov, INTERMETALLICS, 49, 106-114 (2014). (DOI: 10.1016/j.intermet.2014.01.008) (abstract)
Is the failure of large-area polycrystalline graphene notch sensitive or insensitive?, ZD Sha and QX Pei and ZS Liu and VB Shenoy and YW Zhang, CARBON, 72, 200-206 (2014). (DOI: 10.1016/j.carbon.2014.02.003) (abstract)
Hydrogenation induced deformation mode and thermal conductivity variations in graphene sheets, CJ Li and G Li and HJ Zhao, CARBON, 72, 185-191 (2014). (DOI: 10.1016/j.carbon.2014.02.001) (abstract)
Ab initio and classical molecular dynamics simulations of N-2 desorption from TiN(001) surfaces, DG Sangiovanni and P Edstrom and L Hultman and I Petrov and JE Greene and V Chirita, SURFACE SCIENCE, 624, 25-31 (2014). (DOI: 10.1016/j.susc.2014.01.007) (abstract)
Atomistic study of lateral contact stiffness in friction force microscopy, H Gao and Y Dong and A Martini, TRIBOLOGY INTERNATIONAL, 74, 57-61 (2014). (DOI: 10.1016/j.triboint.2014.02.003) (abstract)
MD simulation of nanometric cutting of copper with and without water lubrication, YH Chen and H Han and FZ Fang and XT Hu, SCIENCE CHINA- TECHNOLOGICAL SCIENCES, 57, 1154-1159 (2014). (DOI: 10.1007/s11431-014-5519-z) (abstract)
Encapsulation kinetics and dynamics of carbon monoxide in clathrate hydrate, JL Zhu and SY Du and XH Yu and JZ Zhang and HW Xu and SC Vogel and TC Germann and JS Francisco and F Izumi and K Momma and Y Kawamura and CQ Jin and YS Zhao, NATURE COMMUNICATIONS, 5, 4128 (2014). (DOI: 10.1038/ncomms5128) (abstract)
Oxidation-assisted ductility of aluminium nanowires, FG Sen and AT Alpas and ACT van Duin and Y Qi, NATURE COMMUNICATIONS, 5, 3959 (2014). (DOI: 10.1038/ncomms4959) (abstract)
Calculation of the gamma/gamma ' interface free energy in the Ni-Al system by the capillary fluctuation method, Y Mishin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 045001 (2014). (DOI: 10.1088/0965-0393/22/4/045001) (abstract)
Use of Molecular Dynamics Simulations to Study the Effects of Nanopores and Vacancies on the Mechanical Properties of Bi2Te3, Y Li and KY Cai and B Huang and GD Li and LS Liu and PC Zhai, JOURNAL OF ELECTRONIC MATERIALS, 43, 1824-1828 (2014). (DOI: 10.1007/s11664-013-2883-6) (abstract)
Vacancy and Temperature Effects on Mechanical Properties of Single- Crystal Bulk Mg2Si: A Molecular Dynamics Study, R Yu and SY Yang and G Chen and PC Zhai and LS Liu, JOURNAL OF ELECTRONIC MATERIALS, 43, 1668-1673 (2014). (DOI: 10.1007/s11664-013-2825-3) (abstract)
Atomistic and continuum modelling of temperature-dependent fracture of graphene, MAN Dewapriya and RKND Rajapakse and AS Phani, INTERNATIONAL JOURNAL OF FRACTURE, 187, 199-212 (2014). (DOI: 10.1007/s10704-014-9931-y) (abstract)
SEM plus plus : A particle model of cellular growth, signaling and migration, F Milde and G Tauriello and H Haberkern and P Koumoutsakos, COMPUTATIONAL PARTICLE MECHANICS, 1, 211-227 (2014). (DOI: 10.1007/s40571-014-0017-4) (abstract)
Structure and Disorder in Squaraine-C60 Organic Solar Cells: A Theoretical Description of Molecular Packing and Electronic Coupling at the Donor-Acceptor Interface, YT Fu and DA da Silva and G Sini and AM Asiri and SG Aziz and C Risko and JL Bredas, ADVANCED FUNCTIONAL MATERIALS, 24, 3790-3798 (2014). (DOI: 10.1002/adfm.201303941) (abstract)
Formation and slip of pyramidal dislocations in hexagonal close-packed magnesium single crystals, YZ Tang and JA El-Awady, ACTA MATERIALIA, 71, 319-332 (2014). (DOI: 10.1016/j.actamat.2014.03.022) (abstract)
Martensitic and austenitic phase transformations in Fe-C nanowires, BJ Wang and E Sak-Saracino and L Sandoval and HM Urbassek, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 045003 (2014). (DOI: 10.1088/0965-0393/22/4/045003) (abstract)
Molecular dynamics study of deformation and fracture in a tantalum nano-crystalline thin film, L Smith and JA Zimmerman and LM Hale and D Farkas, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 045010 (2014). (DOI: 10.1088/0965-0393/22/4/045010) (abstract)
Multiscale treatment of mechanical contact problems involving thin polymeric layers, MG Schmidt and RA Sauer and AE Ismail, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 045012 (2014). (DOI: 10.1088/0965-0393/22/4/045012) (abstract)
Impact response of elasto-plastic granular and continuum media: A comparative study, RK Pal and PH Geubelle, MECHANICS OF MATERIALS, 73, 38-50 (2014). (DOI: 10.1016/j.mechmat.2014.02.006) (abstract)
Investigation of the Atomic-Scale Friction of Boron Doped Diamond Using Molecular Dynamics, L Wang and B Shen and FH Sun, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11, 1550-1555 (2014). (DOI: 10.1166/jctn.2014.3534) (abstract)
Atomistic Study on the Tensile Properties of Hexagonal AlN, BN, GaN, InN and SiC Sheets, MQ Le, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11, 1458-1464 (2014). (DOI: 10.1166/jctn.2014.3518) (abstract)
Multiresolution Molecular Mechanics: Dynamics, E Biyikli and QC Yang and AC To, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 274, 42-55 (2014). (DOI: 10.1016/j.cma.2014.02.007) (abstract)
Hybrid parallelism in MFIX CFD-DEM using OpenMP, HD Liu and DK Tafti and TW Li, POWDER TECHNOLOGY, 259, 22-29 (2014). (DOI: 10.1016/j.powtec.2014.03.047) (abstract)
Molecular dynamics study on interfacial thermal conductance of unirradiated and irradiated SiC/C, QY Wang and CL Wang and Y Zhang and TS Li, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 328, 42-47 (2014). (DOI: 10.1016/j.nimb.2014.03.004) (abstract)
Effect of sequence features on assembly of spider silk block copolymers, OS Tokareva and SC Lin and MM Jacobsen and WW Huang and D Rizzo and D Li and M Simon and C Staii and P Cebe and JY Wong and MJ Buehler and DL Kaplan, JOURNAL OF STRUCTURAL BIOLOGY, 186, 412-419 (2014). (DOI: 10.1016/j.jsb.2014.03.004) (abstract)
First-principles molecular dynamics modeling of the molten fluoride salt with Cr solute, HO Nam and A Bengtson and K Vortler and S Saha and R Sakidja and D Morgan, JOURNAL OF NUCLEAR MATERIALS, 449, 148-157 (2014). (DOI: 10.1016/j.jnucmat.2014.03.014) (abstract)
A multiscale approach to study the effect of chromium and nickel concentration in the hardening of iron alloys, IN Mastorakos and HM Zbib, JOURNAL OF NUCLEAR MATERIALS, 449, 101-110 (2014). (DOI: 10.1016/j.jnucmat.2014.03.005) (abstract)
Capillary Instability in Nanowire Geometries, T Frolov and WC Carter and M Asta, NANO LETTERS, 14, 3577-3581 (2014). (DOI: 10.1021/nl501214p) (abstract)
Mechanics of collagen-hydroxyapatite model nanocomposites, F Libonati and AK Nair and L Vergani and MJ Buehler, MECHANICS RESEARCH COMMUNICATIONS, 58, 17-23 (2014). (DOI: 10.1016/j.mechrescom.2013.08.008) (abstract)
Calculation of diffusion coefficients of defects and ions in UO2, AY Kuksin and DE Smirnova, PHYSICS OF THE SOLID STATE, 56, 1214-1223 (2014). (DOI: 10.1134/S1063783414060201) (abstract)
Wrinkling Instability of Graphene on Substrate-Supported Nanoparticles, SZ Zhu and T Li, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 81, 061008 (2014). (DOI: 10.1115/1.4026638) (abstract)
On the Wrapping of Poly(phenylacetylene), Polystyrene Sulfonate and Polyvinyl Pyrrolidone Polymer Chains Around Single-walled Carbon Nanotubes Using Molecular Dynamics Simulations, S Rouhi and Y Alizadeh and R Ansari, FIBERS AND POLYMERS, 15, 1123-1128 (2014). (DOI: 10.1007/s12221-014-1123-x) (abstract)
Folding of multi-layer graphene sheets induced by van der Waals interaction, XH Meng and M Li and Z Kang and JL Xiao, ACTA MECHANICA SINICA, 30, 410-417 (2014). (DOI: 10.1007/s10409-014-0062-5) (abstract)
Entropy Content During Nanometric Stick-Slip Motion, P Creeger and F Zypman, ENTROPY, 16, 3062-3073 (2014). (DOI: 10.3390/e16063062) (abstract)
Phase transition behind a shock front in polycrystalline copper, AV Bolesta and VM Fomin, DOKLADY PHYSICS, 59, 249-253 (2014). (DOI: 10.1134/S1028335814060056) (abstract)
Influence of Ni on Cu precipitation in Fe-Cu-Ni ternary alloy by an atomic study, LS Zhu and SJ Zhao, CHINESE PHYSICS B, 23, 063601 (2014). (DOI: 10.1088/1674-1056/23/6/063601) (abstract)
Atomic diffusion across Ni50Ti50-Cu explosive welding interface: Diffusion layer thickness and atomic concentration distribution, SY Chen and ZW Wu and KX Liu, CHINESE PHYSICS B, 23, 066802 (2014). (DOI: 10.1088/1674-1056/23/6/066802) (abstract)
Influence of Temperature Dependence of Bulk Modulus on Crack Propagation Velocity, D Pilipenko and Y Natanzon and H Emmerich, JOURNAL OF CERAMIC SCIENCE AND TECHNOLOGY, 5, 77-81 (2014). (DOI: 10.4416/JCST2013-00033) (abstract)
Atomistic modeling of mechanical properties of polycrystalline graphene, B Mortazavi and G Cuniberti, NANOTECHNOLOGY, 25, 215704 (2014). (DOI: 10.1088/0957-4484/25/21/215704) (abstract)
sp(3)-hybridized framework structure of group-14 elements discovered by genetic algorithm, MC Nguyen and X Zhao and CZ Wang and KM Ho, PHYSICAL REVIEW B, 89, 184112 (2014). (DOI: 10.1103/PhysRevB.89.184112) (abstract)
The adsorption-desorption transition of double-stranded DNA interacting with an oppositely charged dendrimer induced by multivalent anions, YW Jiang and D Zhang and YY Zhang and ZY Deng and LX Zhang, JOURNAL OF CHEMICAL PHYSICS, 140, 204912 (2014). (DOI: 10.1063/1.4878508) (abstract)
Binding energy and mechanical stability of single- and multi-walled carbon nanotube serpentines, JH Zhao and LX Lu and T Rabczuk, JOURNAL OF CHEMICAL PHYSICS, 140, 204704 (2014). (DOI: 10.1063/1.4878115) (abstract)
Physisorption of molecular hydrogen on carbon nanotube with vacant defects, G Sun and J Tangpanitanon and HZ Shen and B Wen and JM Xue and EG Wang and LM Xu, JOURNAL OF CHEMICAL PHYSICS, 140, 204712 (2014). (DOI: 10.1063/1.4879656) (abstract)
Localization and stretching of polymer chains at the junction of two surfaces, TK Patra and JK Singh, JOURNAL OF CHEMICAL PHYSICS, 140, 204909 (2014). (DOI: 10.1063/1.4878499) (abstract)
An analytical coarse-graining method which preserves the free energy, structural correlations, and thermodynamic state of polymer melts from the atomistic to the mesoscale, J McCarty and AJ Clark and J Copperman and MG Guenza, JOURNAL OF CHEMICAL PHYSICS, 140, 204913 (2014). (DOI: 10.1063/1.4875923) (abstract)
Melting transition of Lennard-Jones fluid in cylindrical pores, CK Das and JK Singh, JOURNAL OF CHEMICAL PHYSICS, 140, 204703 (2014). (DOI: 10.1063/1.4876077) (abstract)
Rheological properties vs. local dynamics in model disordered materials at low temperature, C Fusco and T Albaret and A Tanguy, EUROPEAN PHYSICAL JOURNAL E, 37, 43 (2014). (DOI: 10.1140/epje/i2014-14043-0) (abstract)
Influence of Rigidity and Knot Complexity on the Knotting of Confined Polymers, P Poier and CN Likos and R Matthews, MACROMOLECULES, 47, 3394-3400 (2014). (DOI: 10.1021/ma5006414) (abstract)
Simultaneous Iterative Boltzmann Inversion for Coarse-Graining of Polyurea, V Agrawal and G Arya and J Oswald, MACROMOLECULES, 47, 3378-3389 (2014). (DOI: 10.1021/ma500320n) (abstract)
Hydrogen absorption in Pd thin-films, SR de Debiaggi and EA Crespo and FU Braschi and EM Bringa and ML Ali and M Ruda, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 39, 8590-8595 (2014). (DOI: 10.1016/j.ijhydene.2014.01.013) (abstract)
Dynamic rectification in a thermal diode based on fluid-solid interfaces: Contrasting behavior of soft materials and fluids, S Murad and IK Puri, APPLIED PHYSICS LETTERS, 104, 211601 (2014). (DOI: 10.1063/1.4879833) (abstract)
Effect of interfacial structural phase transitions on the coupled motion of grain boundaries: A molecular dynamics study, T Frolov, APPLIED PHYSICS LETTERS, 104, 211905 (2014). (DOI: 10.1063/1.4880715) (abstract)
Crossovers in the dynamics of supercooled liquids probed by an amorphous wall, GM Hocky and L Berthier and W Kob and DR Reichman, PHYSICAL REVIEW E, 89, 052311 (2014). (DOI: 10.1103/PhysRevE.89.052311) (abstract)
Thermal expansion behavior of holes in graphene nanomeshes, NCB Mosterio and AF Fonseca, PHYSICAL REVIEW B, 89, 195437 (2014). (DOI: 10.1103/PhysRevB.89.195437) (abstract)
New Ab Initio Based Pair Potential for Accurate Simulation of Phase Transitions in ZnO, SW Wang and ZC Fan and RS Koster and CM Fang and MA van Huis and AO Yalcin and FD Tichelaar and HW Zandbergen and TJH Vlugt, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 11050-11061 (2014). (DOI: 10.1021/jp411308z) (abstract)
Brittle to Ductile Transition in Densified Silica Glass, FL Yuan and LP Huang, SCIENTIFIC REPORTS, 4 (2014). (DOI: 10.1038/srep05035) (abstract)
Atomistic Molecular Dynamics Simulations of CO2 Diffusivity in H2O for a Wide Range of Temperatures and Pressures, OA Moultos and IN Tsimpanogiannis and AZ Panagiotopoulos and IG Economou, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 5532-5541 (2014). (DOI: 10.1021/jp502380r) (abstract)
Phonon interference and thermal conductance reduction in atomic-scale metamaterials, HX Han and LG Potyomina and AA Darinskii and S Volz and YA Kosevich, PHYSICAL REVIEW B, 89, 180301 (2014). (DOI: 10.1103/PhysRevB.89.180301) (abstract)
Atomic structure and energetics of large vacancies in graphene, J Kotakoski and FR Eder and JC Meyer, PHYSICAL REVIEW B, 89, 201406 (2014). (DOI: 10.1103/PhysRevB.89.201406) (abstract)
Thermodynamics of the Quasi-Epitaxial Flavin Assembly around Various- Chirality Carbon Nanotubes, R Sharifi and M Samaraweera and JA Gascon and F Papadimitrakopoulos, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 7452-7463 (2014). (DOI: 10.1021/ja502714z) (abstract)
'Graphenization' of 2D simple monatomic liquids, V Van Hoang, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 205101 (2014). (DOI: 10.1088/0953-8984/26/20/205101) (abstract)
Coating thickness and coverage effects on the forces between silica nanoparticles in water, KM Salerno and AE Ismail and JMD Lane and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 140, 194904 (2014). (DOI: 10.1063/1.4874638) (abstract)
Defect interactions with stepped CeO2/SrTiO3 interfaces: Implications for radiation damage evolution and fast ion conduction, PP Dholabhai and JA Aguiar and A Misra and BP Uberuaga, JOURNAL OF CHEMICAL PHYSICS, 140, 194701 (2014). (DOI: 10.1063/1.4876225) (abstract)
Computational insights of water droplet transport on graphene sheet with chemical density, LY Zhang and XQ Wang, JOURNAL OF APPLIED PHYSICS, 115, 194306 (2014). (DOI: 10.1063/1.4876679) (abstract)
Molecular dynamics simulation of shock induced ejection on fused silica surface, R Su and MZ Xiang and J Chen and SL Jiang and H Wei, JOURNAL OF APPLIED PHYSICS, 115, 193508 (2014). (DOI: 10.1063/1.4876742) (abstract)
Structural Arrangement of Water Molecules around Highly Charged Nanoparticles: Molecular Dynamics Simulation, E Kim and MS Yeom, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 35, 1501-1505 (2014). (DOI: 10.5012/bkcs.2014.35.5.1501) (abstract)
Dielectric and Transport Properties of Acetonitrile at Varying Temperatures: a Molecular Dynamics Study, M Orhan, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 35, 1469-1478 (2014). (DOI: 10.5012/bkcs.2014.35.5.1469) (abstract)
Electroless formation of silver nanoaggregates: an experimental and molecular dynamics approach, F Gentile and M Monteferrante and L Chiodo and A Toma and ML Coluccio and G Ciccotti and E Di Fabrizio, MOLECULAR PHYSICS, 112, 1375-1388 (2014). (DOI: 10.1080/00268976.2014.902518) (abstract)
Hydration of clays at the molecular scale: the promising perspective of classical density functional theory, G Jeanmairet and V Marry and M Levesque and B Rotenberg and D Borgis, MOLECULAR PHYSICS, 112, 1320-1329 (2014). (DOI: 10.1080/00268976.2014.899647) (abstract)
Atomic-scale modelling of elastic and failure properties of clays, G Hantal and L Brochard and H Laubie and D Ebrahimi and RJM Pellenq and FJ Ulm and B Coasne, MOLECULAR PHYSICS, 112, 1294-1305 (2014). (DOI: 10.1080/00268976.2014.897393) (abstract)
Scaling of the critical free length for progressive unfolding of self- bonded graphene, K Kwan and SW Cranford, APPLIED PHYSICS LETTERS, 104, 203101 (2014). (DOI: 10.1063/1.4876957) (abstract)
Tension-compression asymmetry in homogeneous dislocation nucleation stress of single crystals Cu, Au, Ni and Ni3Al, HX Xie and T Yu and FX Yin, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 604, 142-147 (2014). (DOI: 10.1016/j.msea.2014.03.018) (abstract)
Energy-conserving dissipative particle dynamics with temperature- dependent properties, Z Li and YH Tang and H Lei and B Caswell and GE Karniadakis, JOURNAL OF COMPUTATIONAL PHYSICS, 265, 113-127 (2014). (DOI: 10.1016/j.jcp.2014.02.003) (abstract)
Interfacial Structures, Surface Tensions, and Contact Angles of Diiodomethane on Fluorinated Polymers, Y Wang and DK Sang and ZJ Du and C Zhang and M Tian and JG Mi, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 10143-10152 (2014). (DOI: 10.1021/jp501683d) (abstract)
Supramolecular Polymerization of Benzene-1,3,5-tricarboxamide: A Molecular Dynamics Simulation Study, KK Bejagam and G Fiorin and ML Klein and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 5218-5228 (2014). (DOI: 10.1021/jp502779z) (abstract)
Extraction of Site-Site Bridge Functions and Effective Pair Potentials from Simulations of Polar Molecular Liquids, GN Chuev and I Vyalov and N Georgi, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 1010-1023 (2014). (DOI: 10.1002/jcc.23586) (abstract)
Convergence of local atomistic stress based on periodic lattice, SH Cheng and CT Sun, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 51, 2027-2035 (2014). (DOI: 10.1016/j.ijsolstr.2014.02.023) (abstract)
Impact of deformation faceting on {1 0 (1)over-bar 2}, {1 0 (1)over-bar 1} and {1 0 (1)over-bar3} embryonic twin nucleation in hexagonal close- packed metals, CD Barrett and H El Kadiri, ACTA MATERIALIA, 70, 137-161 (2014). (DOI: 10.1016/j.actamat.2014.02.018) (abstract)
Influence of coherent twin boundaries on three-point bending of gold nanowires, JJ Zhang and YD Yan and X Liu and T Sun and YC Liang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 195301 (2014). (DOI: 10.1088/0022-3727/47/19/195301) (abstract)
Distortion and flow of nematics simulated by dissipative particle dynamics, TY Zhao and XG Wang, JOURNAL OF CHEMICAL PHYSICS, 140, 184902 (2014). (DOI: 10.1063/1.4873699) (abstract)
Effect of Carbon Nanotube Functionalization on Mechanical and Thermal Properties of Cross-Linked Epoxy-Carbon Nanotube Nanocomposites: Role of Strengthening the Interfacial Interactions, KS Khare and F Khabaz and R Khare, ACS APPLIED MATERIALS & INTERFACES, 6, 6098-6110 (2014). (DOI: 10.1021/am405317x) (abstract)
Molecular mechanics and performance of crosslinked amorphous polymer adhesives, M Solar and Z Qin and MJ Buehler, JOURNAL OF MATERIALS RESEARCH, 29, 1077-1085 (2014). (DOI: 10.1557/jmr.2014.82) (abstract)
Adhesion and Wetting of Nanoparticles on Soft Surfaces, Z Cao and MJ Stevens and AV Dobrynin, MACROMOLECULES, 47, 3203-3209 (2014). (DOI: 10.1021/ma500317q) (abstract)
Accurate Amorphous Silica Surface Models from First-Principles Thermodynamics of Surface Dehydroxylation, CS Ewing and S Bhavsar and G Veser and JJ McCarthy and JK Johnson, LANGMUIR, 30, 5133-5141 (2014). (DOI: 10.1021/la500422p) (abstract)
Role of entanglements and bond scission in high strain-rate deformation of polymer gels, YR Sliozberg and RS Hoy and RA Mrozek and JL Lenhart and JW Andzelm, POLYMER, 55, 2543-2551 (2014). (DOI: 10.1016/j.polymer.2014.03.051) (abstract)
Orientation sensitivity of focused ion beam damage in pure zirconium: direct experimental observations and molecular dynamics simulations, AK Revelly and N Srinivasan and AS Panwar and KVM Krishna and R Tewari and D Srivastava and GK Dey and I Samajdar, PHILOSOPHICAL MAGAZINE, 94, 1601-1621 (2014). (DOI: 10.1080/14786435.2014.892220) (abstract)
Coarse-Graining Atactic Polystyrene and Its Analogues, A Agrawal and D Aryal and D Perahia and T Ge and GS Grest, MACROMOLECULES, 47, 3210-3218 (2014). (DOI: 10.1021/ma500319v) (abstract)
Low thermal conductivity in ultrathin carbon nanotube (2,1), LY Zhu and BW Li, SCIENTIFIC REPORTS, 4, 4917 (2014). (DOI: 10.1038/srep04917) (abstract)
Substrate-induced cross-plane thermal propagative modes in few-layer graphene, YX Ni and YA Kosevich and SY Xiong and Y Chalopin and S Volz, PHYSICAL REVIEW B, 89, 205413 (2014). (DOI: 10.1103/PhysRevB.89.205413) (abstract)
Introducing thermally stable inter-tube defects to assist off-axial phonon transport in carbon nanotube films, J Wang and D Chen and J Wallace and J Gigax and XM Wang and L Shao, APPLIED PHYSICS LETTERS, 104, 191902 (2014). (DOI: 10.1063/1.4874624) (abstract)
Intermolecular structure in tri-n-butyl phosphate/n-octane mixtures: a molecular dynamics simulation study, A Mondal and S Balasubramanian, CURRENT SCIENCE, 106, 1235-1242 (2014). (abstract)
Kinetic Pathways To Control Hydrogen Evolution and Nanocarbon Allotrope Formation via Thermal Decomposition of Polyethylene, SA Deshmukh and G Kamath and VG Pol and SKRS Sankaranarayanan, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 9706-9714 (2014). (DOI: 10.1021/jp4109317) (abstract)
Carbohydrate-functionalized collagen matrices: design and characterization of a novel neoglycosylated biomaterial, L Russo and A Gautieri and M Raspanti and F Taraballi and F Nicotra and S Vesentini and L Cipolla, CARBOHYDRATE RESEARCH, 389, 12-17 (2014). (DOI: 10.1016/j.carres.2013.11.008) (abstract)
Effect of Coulomb screening length on nuclear "pasta" simulations, PN Alcain and PAG Molinelli and JI Nichols and CO Dorso, PHYSICAL REVIEW C, 89, 055801 (2014). (DOI: 10.1103/PhysRevC.89.055801) (abstract)
Interactions of mobile helium clusters with surfaces and grain boundaries of plasma-exposed tungsten, L Hu and KD Hammond and BD Wirth and D Maroudas, JOURNAL OF APPLIED PHYSICS, 115, 173512 (2014). (DOI: 10.1063/1.4874675) (abstract)
Nuclear Pore Complex Protein Sequences Determine Overall Copolymer Brush Structure and Function, D Ando and R Zandi and YW Kim and M Colvin and M Rexach and A Gopinathan, BIOPHYSICAL JOURNAL, 106, 1997-2007 (2014). (DOI: 10.1016/j.bpj.2014.03.021) (abstract)
Anomalous thermomechanical properties of a self-propelled colloidal fluid, SA Mallory and A Saric and C Valeriani and A Cacciuto, PHYSICAL REVIEW E, 89, 052303 (2014). (DOI: 10.1103/PhysRevE.89.052303) (abstract)
Effects of Stone-Wales and vacancy defects in atomic-scale friction on defective graphite, XY Sun and RN Wu and R Xia and XH Chu and YJ Xu, APPLIED PHYSICS LETTERS, 104, 183109 (2014). (DOI: 10.1063/1.4876055) (abstract)
Deformation twinning and plastic recovery in Cu/Ag nanolayers under uniaxial tensile straining, RZ Li and HB Chew, PHILOSOPHICAL MAGAZINE LETTERS, 94, 260-268 (2014). (DOI: 10.1080/09500839.2014.893063) (abstract)
Ti and N adatom descent pathways to the terrace from atop two- dimensional TiN/TiN(001) islands, D Edstrom and DG Sangiovanni and L Hultman and V Chirita and I Petrov and JE Greene, THIN SOLID FILMS, 558, 37-46 (2014). (DOI: 10.1016/j.tsf.2014.02.053) (abstract)
Confinement enhances dispersion in nanoparticle-polymer blend films, S Chandran and N Begam and V Padmanabhan and JK Basu, NATURE COMMUNICATIONS, 5, 3697 (2014). (DOI: 10.1038/ncomms4697) (abstract)
Thermomechanics of monolayer graphene: Rippling, thermal expansion and elasticity, W Gao and R Huang, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 66, 42-58 (2014). (DOI: 10.1016/j.jmps.2014.01.011) (abstract)
Strain localization at dislocation channel-grain boundary intersections in irradiated stainless steel, MD McMurtrey and GS Was and B Cui and I Robertson and L Smith and D Farkas, INTERNATIONAL JOURNAL OF PLASTICITY, 56, 219-231 (2014). (DOI: 10.1016/j.ijplas.2014.01.001) (abstract)
A computational library for multiscale modeling of material failure, H Talebi and M Silani and SPA Bordas and P Kerfriden and T Rabczuk, COMPUTATIONAL MECHANICS, 53, 1047-1071 (2014). (DOI: 10.1007/s00466-013-0948-2) (abstract)
Interfacial thermal conductance and thermal accommodation coefficient of evaporating thin liquid films: A molecular dynamics study, B Peng and WG He and XH Hao and Y Chen and YL Liu, COMPUTATIONAL MATERIALS SCIENCE, 87, 260-266 (2014). (DOI: 10.1016/j.commatsci.2014.02.034) (abstract)
Elastic, elastic-plastic properties of Ag, Cu and Ni nanowires by the bending test using molecular dynamics simulations, SKD Nath, COMPUTATIONAL MATERIALS SCIENCE, 87, 138-144 (2014). (DOI: 10.1016/j.commatsci.2014.02.013) (abstract)
Atomistic simulation of single crystal copper nanowires under tensile stress: Influence of silver impurities in the emission of dislocations, N Amigo and G Gutierrez and M Ignat, COMPUTATIONAL MATERIALS SCIENCE, 87, 76-82 (2014). (DOI: 10.1016/j.commatsci.2014.02.014) (abstract)
Molecular Dynamics Simulation of Combustion Front Propagation in a PETN Single Crystal, OV Sergeev and AV Yanilkin, COMBUSTION EXPLOSION AND SHOCK WAVES, 50, 323-332 (2014). (DOI: 10.1134/S0010508214030101) (abstract)
Enzymatic Polymerization of High Molecular Weight DNA Amphiphiles That Self-Assemble into Star-Like Micelles, L Tang and V Tjong and N Li and YG Yingling and A Chilkoti and S Zauscher, ADVANCED MATERIALS, 26, 3050-3054 (2014). (DOI: 10.1002/adma.201306049) (abstract)
Molecular dynamics simulation of nanoscale contact and sliding processes for probes with different tip radius of curvature, XJ Yang and SP Zhan, CHINESE SCIENCE BULLETIN, 59, 1468-1478 (2014). (DOI: 10.1007/s11434-014-0179-8) (abstract)
Influence of the dislocation core on the glide of the 1/2 < 111 >{110} edge dislocation in bcc-iron: An embedded atom method study, SMH Haghighat and J von Pezold and CP Race and F Kormann and M Friak and J Neugebauer and D Raabe, COMPUTATIONAL MATERIALS SCIENCE, 87, 274-282 (2014). (DOI: 10.1016/j.commatsci.2014.02.031) (abstract)
Deformation mechanism of graphene in amorphous polyethylene: A molecular dynamics based study, R Rahman and JT Foster, COMPUTATIONAL MATERIALS SCIENCE, 87, 232-240 (2014). (DOI: 10.1016/j.commatsci.2014.02.023) (abstract)
Influence of waviness and curliness of fibres on mechanical properties of composites, AY Matveeva and SV Pyrlin and MMD Ramos and HJ Bohm and FWJ van Hattum, COMPUTATIONAL MATERIALS SCIENCE, 87, 1-11 (2014). (DOI: 10.1016/j.commatsci.2014.01.061) (abstract)
Stability and Structure of Nanometer-Thin Perfluoropolyether Films Using Molecular Simulations, T Yi and US Ramasamy and S Lichter and A Martini, TRIBOLOGY LETTERS, 54, 119-127 (2014). (DOI: 10.1007/s11249-014-0316-1) (abstract)
Continuum Shell Model for Buckling of Single-Walled Carbon Nanotubes with Different Chiral Angles, ANR Chowdhury and CM Wang and SJA Koh, INTERNATIONAL JOURNAL OF STRUCTURAL STABILITY AND DYNAMICS, 14, 1450006 (2014). (DOI: 10.1142/S0219455414500060) (abstract)
Investigations into the origins of plastic flow and strain hardening in amorphous glassy polymers, Jatin and V Sudarkodi and S Basu, INTERNATIONAL JOURNAL OF PLASTICITY, 56, 139-155 (2014). (DOI: 10.1016/j.ijplas.2013.11.007) (abstract)
ppohDEM: Computational performance for open source code of the discrete element method, D Nishiura and MY Matsuo and H Sakaguchi, COMPUTER PHYSICS COMMUNICATIONS, 185, 1486-1495 (2014). (DOI: 10.1016/j.cpc.2014.02.014) (abstract)
Evolution of icosahedral clusters during the rapid solidification of liquid TiAl alloy, ZC Xie and TH Gao and XT Guo and XM Qin and Q Xie, PHYSICA B-CONDENSED MATTER, 440, 130-137 (2014). (DOI: 10.1016/j.physb.2014.01.035) (abstract)
Molecular dynamics study of melting curve, entropy of fusion and solid- liquid interfacial energy of cobalt under pressure, WJ Zhang and YF Peng and ZL Liu, PHYSICA B-CONDENSED MATTER, 440, 33-40 (2014). (DOI: 10.1016/j.physb.2014.01.015) (abstract)
Do nanoenergetic particles remain nano-sized during combustion?, P Chakraborty and MR Zachariah, COMBUSTION AND FLAME, 161, 1408-1416 (2014). (DOI: 10.1016/j.combustflame.2013.10.017) (abstract)
Grain boundary migration of substitutional and interstitial atoms in alpha-iron, SM Teus and VF Mazanko and JM Olive and VG Gavriljuk, ACTA MATERIALIA, 69, 105-113 (2014). (DOI: 10.1016/j.actamat.2014.01.049) (abstract)
Diffusion coefficients of vacancies and interstitials along tilt grain boundaries in molybdenum, II Novoselov and AY Kuksin and AV Yanilkin, PHYSICS OF THE SOLID STATE, 56, 1025-1032 (2014). (DOI: 10.1134/S1063783414050217) (abstract)
Elastic Properties of Swelling Clay Particles at Finite Temperature upon Hydration, B Carrier and M Vandamme and RJM Pellenq and H Van Damme, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 8933-8943 (2014). (DOI: 10.1021/jp412160e) (abstract)
Behavior of gold nanoparticles in an experimental algal-zooplankton food chain, KD Gilroy and S Neretina and RW Sanders, JOURNAL OF NANOPARTICLE RESEARCH, 16, 2414 (2014). (DOI: 10.1007/s11051-014-2414-2) (abstract)
Prediction of the transverse thermal conductivity of pitch-based carbon fibers, HS Huang and S Ganguli and AK Roy, JOURNAL OF COMPOSITE MATERIALS, 48, 1383-1390 (2014). (DOI: 10.1177/0021998313486501) (abstract)
Interatomic potential for the compound-forming Li-Pb liquid alloy, A Fraile and S Cuesta-Lopez and A Caro and D Schwen and JM Perlado, JOURNAL OF NUCLEAR MATERIALS, 448, 103-108 (2014). (DOI: 10.1016/j.jnucmat.2014.01.037) (abstract)
Heat Dissipation Mechanism at Carbon Nanotube Junctions on Silicon Oxide Substrate, L Chen and S Kumar, JOURNAL OF HEAT TRANSFER- TRANSACTIONS OF THE ASME, 136, 052401 (2014). (DOI: 10.1115/1.4025436) (abstract)
OpenMC: Towards Simplifying Programming for TianHe Supercomputers, XK Liao and CQ Yang and T Tang and HZ Yi and F Wang and Q Wu and JL Xue, JOURNAL OF COMPUTER SCIENCE AND TECHNOLOGY, 29, 532-546 (2014). (DOI: 10.1007/s11390-014-1447-4) (abstract)
Thermally-Active Screw Dislocations in Si Nanowires and Nanotubes, SY Xiong and JH Ma and S Volz and T Dumitrica, SMALL, 10, 1756-1760 (2014). (DOI: 10.1002/smll.201302966) (abstract)
Surface Effects on the Electrostatic Potential Generated in a Bent Gallium Nitride Nanowire, J Zhang and CY Wang and S Adhikari, IEEE TRANSACTIONS ON NANOTECHNOLOGY, 13, 600-606 (2014). (DOI: 10.1109/TNANO.2014.2313837) (abstract)
Automating fault tolerance in high-performance computational biological jobs using multi-agent approaches, B Varghese and G Mckee and V Alexandrov, COMPUTERS IN BIOLOGY AND MEDICINE, 48, 28-41 (2014). (DOI: 10.1016/j.compbiomed.2014.02.005) (abstract)
Voxel based parallel post processor for void nucleation and growth analysis of atomistic simulations of material fracture, H Hemani and M Warrier and N Sakthivel and S Chaturvedi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 50, 134-141 (2014). (DOI: 10.1016/j.jmgm.2014.04.004) (abstract)
MaterialVis: Material visualization tool using direct volume and surface rendering techniques, E Okuyan and U Gudukbay and C Bulutay and KH Heinig, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 50, 50-60 (2014). (DOI: 10.1016/j.jmgm.2014.03.007) (abstract)
The minimal nanowire: Mechanical properties of carbyne (vol 95, 16002, 2011), AK Nair and SW Cranford and MJ Buehler, EPL, 106, 39901 (2014). (DOI: 10.1209/0295-5075/106/39901) (abstract)
Solvent-induced immiscibility of polymer brushes eliminates dissipation channels, S de Beer and E Kutnyanszky and PM Schon and GJ Vancso and MH Muser, NATURE COMMUNICATIONS, 5, 3781 (2014). (DOI: 10.1038/ncomms4781) (abstract)
Study on bonding phenomena of high strength aluminium alloy in nano- scale analysis, BH Liu and QC Hsu, MATERIALS RESEARCH INNOVATIONS, 18 (2014). (DOI: 10.1179/1432891714Z.000000000583) (abstract)
Molecular dynamics simulations of the melting curve of NiAl alloy under pressure, WJ Zhang and YF Peng and ZL Liu, AIP ADVANCES, 4, 057110 (2014). (DOI: 10.1063/1.4876515) (abstract)
The effects of temperature and vacancies on dynamics of crack in graphene sheet, A Lohrasebi and M Amini and M Neek-Amal, AIP ADVANCES, 4, 057113 (2014). (DOI: 10.1063/1.4874296) (abstract)
Equilibrium Morphologies and Force Extension Behavior for Polymers with Hydrophobic Patches: Role of Quenched Disorder, A Mishra and AS Panwar and B Chakrabarti, MACROMOLECULAR THEORY AND SIMULATIONS, 23, 266-278 (2014). (DOI: 10.1002/mats.201300154) (abstract)
Method of molecular dynamics in mechanics of deformable solids, SP Kiselev, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 55, 470-493 (2014). (DOI: 10.1134/S0021894414030109) (abstract)
Molecular Dynamics Simulation of Ga Penetration along Al Grain Boundaries under a Constant Strain Rate Condition, K Yun and HS Nam, MATERIALS TRANSACTIONS, 55, 838-841 (2014). (DOI: 10.2320/matertrans.M2013443) (abstract)
Molecular dynamics study of mixed alkanethiols covering a gold surface at three different arrangements, V Vasumathi and M Natalia and DS Cordeiro, CHEMICAL PHYSICS LETTERS, 600, 79-86 (2014). (DOI: 10.1016/j.cplett.2014.03.064) (abstract)
The bond survival time variation of polymorphic amyloid fibrils in the mechanical insight, M Lee and I Baek and HJ Chang and G Yoon and S Na, CHEMICAL PHYSICS LETTERS, 600, 68-72 (2014). (DOI: 10.1016/j.cplett.2014.03.043) (abstract)
Communication: Minimum in the thermal conductivity of supercooled water: A computer simulation study, F Bresme and JW Biddle and JV Sengers and MA Anisimov, JOURNAL OF CHEMICAL PHYSICS, 140, 161104 (2014). (DOI: 10.1063/1.4873167) (abstract)
On the notch sensitivity of CuZr nanoglass, ZD Sha and LC He and QX Pei and H Pan and ZS Liu and YW Zhang and TJ Wang, JOURNAL OF APPLIED PHYSICS, 115, 163507 (2014). (DOI: 10.1063/1.4873238) (abstract)
Thermal rectification in pristine-hydrogenated carbon nanotube junction: A molecular dynamics study, K Gordiz and SMV Allaei, JOURNAL OF APPLIED PHYSICS, 115, 163512 (2014). (DOI: 10.1063/1.4873124) (abstract)
Intermittent dynamics and logarithmic domain growth during the spinodal decomposition of a glass-forming liquid, V Testard and L Berthier and W Kob, JOURNAL OF CHEMICAL PHYSICS, 140, 164502 (2014). (DOI: 10.1063/1.4871624) (abstract)
Extremely compliant and highly stretchable patterned graphene, SZ Zhu and YJ Huang and T Li, APPLIED PHYSICS LETTERS, 104, 173103 (2014). (DOI: 10.1063/1.4874337) (abstract)
Thermal conductivity of silicene nanosheets and the effect of isotopic doping, B Liu and CD Reddy and JW Jiang and HW Zhu and JA Baimova and SV Dmitriev and K Zhou, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 165301 (2014). (DOI: 10.1088/0022-3727/47/16/165301) (abstract)
Force field comparison and thermodynamic property calculation of supercritical CO2 and CH4 using molecular dynamics simulations, CG Aimoli and EJ Maginn and CRA Abreu, FLUID PHASE EQUILIBRIA, 368, 80-90 (2014). (DOI: 10.1016/j.fluid.2014.02.001) (abstract)
Continuous-time random-walk approach to supercooled liquids. I. Different definitions of particle jumps and their consequences, J Helfferich and F Ziebert and S Frey and H Meyer and J Farago and A Blumen and J Baschnagel, PHYSICAL REVIEW E, 89, 042603 (2014). (DOI: 10.1103/PhysRevE.89.042603) (abstract)
Continuous-time random-walk approach to supercooled liquids. II. Mean- square displacements in polymer melts, J Helfferich and F Ziebert and S Frey and H Meyer and J Farago and A Blumen and J Baschnagel, PHYSICAL REVIEW E, 89, 042604 (2014). (DOI: 10.1103/PhysRevE.89.042604) (abstract)
Nitrogen Oxides As a Chemistry Trap in Detonating Oxygen-Rich Materials, N Goldman and S Bastea, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 2897-2903 (2014). (DOI: 10.1021/jp501455z) (abstract)
Understanding Water Permeation in Graphene Oxide Membranes, N Wei and XS Peng and ZP Xu, ACS APPLIED MATERIALS & INTERFACES, 6, 5877-5883 (2014). (DOI: 10.1021/am500777b) (abstract)
Electrolyte-induced Reorganization of SDS Self-assembly on Graphene: A Molecular Simulation Study, SY Liu and B Wu and XN Yang, ACS APPLIED MATERIALS & INTERFACES, 6, 5789-5797 (2014). (DOI: 10.1021/am5006095) (abstract)
Calculating thermal conductivity in a transient conduction regime: theory and implementation, C Melis and R Dettori and S Vandermeulen and L Colombo, EUROPEAN PHYSICAL JOURNAL B, 87, 96 (2014). (DOI: 10.1140/epjb/e2014-50119-0) (abstract)
Search for Organic Thermoelectric Materials with High Mobility: The Case of 2,7-Dialkyl1benzothieno3,2-b1benzothiophene Derivatives, W Shi and JM Chen and JY Xi and D Wang and ZG Shuai, CHEMISTRY OF MATERIALS, 26, 2669-2677 (2014). (DOI: 10.1021/cm500429w) (abstract)
Strain rate dependence of twinning avalanches at high speed impact, L Zhang and EKH Salje and X Ding and J Sun, APPLIED PHYSICS LETTERS, 104, 162906 (2014). (DOI: 10.1063/1.4873520) (abstract)
Mesoscale properties of clay aggregates from potential of mean force representation of interactions between nanoplatelets, D Ebrahimi and AJ Whittle and RJM Pellenq, JOURNAL OF CHEMICAL PHYSICS, 140, 154309 (2014). (DOI: 10.1063/1.4870932) (abstract)
Analytical model for the effects of wetting on thermal boundary conductance across solid/classical liquid interfaces, ME Caplan and A Giri and PE Hopkins, JOURNAL OF CHEMICAL PHYSICS, 140, 154701 (2014). (DOI: 10.1063/1.4870778) (abstract)
MOLECULAR CHARACTERISTICS OF DISSOCIATED WATER WITH MEMORY EFFECT FROM METHANE HYDRATES, QB Li and C Liu and X Chen, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 28, 1450062 (2014). (DOI: 10.1142/S0217979214500623) (abstract)
Shock waves in polycrystalline iron: Plasticity and phase transitions, N Gunkelmann and EM Bringa and DR Tramontina and CJ Ruestes and MJ Suggit and A Higginbotham and JS Wark and HM Urbassek, PHYSICAL REVIEW B, 89, 140102 (2014). (DOI: 10.1103/PhysRevB.89.140102) (abstract)
Reduced thermal conductivity of isotope substituted carbon nanomaterials: Nanotube versus graphene nanoribbon, U Ray and G Balasubramanian, CHEMICAL PHYSICS LETTERS, 599, 154-158 (2014). (DOI: 10.1016/j.cplett.2014.03.038) (abstract)
Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces, TR Zeitler and JA Greathouse and JD Gale and RT Cygan, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 7946-7953 (2014). (DOI: 10.1021/jp411092b) (abstract)
A Large-Scale Molecular Dynamics Study of the Divacancy Defect in Graphene, JM Leyssale and GL Vignoles, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 8200-8216 (2014). (DOI: 10.1021/jp501028n) (abstract)
Dynamics of L-Phenylalanine Sputtering by Argon Cluster Bombardment, C Mucksch and C Anders and H Gnaser and HM Urbassek, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 7962-7970 (2014). (DOI: 10.1021/jp412348t) (abstract)
Structural signatures of (two) characteristic dynamical temperatures in lithium metasilicate, C Balbuena and C Brito and DA Stariolo, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 155104 (2014). (DOI: 10.1088/0953-8984/26/15/155104) (abstract)
A stochastic thermostat algorithm for coarse-grained thermomechanical modeling of large-scale soft matters: Theory and application to microfilamentsl, T Li and YT Gu, JOURNAL OF COMPUTATIONAL PHYSICS, 263, 177-184 (2014). (DOI: 10.1016/j.jcp.2014.01.021) (abstract)
Molecular dynamics simulations of brittle fracture in fcc crystalline materials in the presence of defects, J Petucci and C LeBlond and M Karimi, COMPUTATIONAL MATERIALS SCIENCE, 86, 130-139 (2014). (DOI: 10.1016/j.commatsci.2014.01.049) (abstract)
The effect of interfacial imperfections on plastic deformation in nanoscale metallic multilayer composites, N Abdolrahim and IN Mastorakos and S Shao and DF Bahr and HM Zbib, COMPUTATIONAL MATERIALS SCIENCE, 86, 118-123 (2014). (DOI: 10.1016/j.commatSci.2014.01.045) (abstract)
Structural and dynamical properties of heterogeneous solid-liquid Ta-Cu interfaces: A molecular dynamics study, GQ Yang and JF Li and QW Shi and LT Kong, COMPUTATIONAL MATERIALS SCIENCE, 86, 64-72 (2014). (DOI: 10.1016/j.commatsci.2014.01.028) (abstract)
The effect of synthetic driving force on the atomic mechanisms associated with grain boundary motion below the interface roughening temperature, SP Coleman and DE Spearot and SM Foiles, COMPUTATIONAL MATERIALS SCIENCE, 86, 38-42 (2014). (DOI: 10.1016/j.commatsci.2014.01.022) (abstract)
Kinetics of a fast moving twin boundary in nickel, NP Daphalapurkar and JW Wilkerson and TW Wright and KT Ramesh, ACTA MATERIALIA, 68, 82-92 (2014). (DOI: 10.1016/j.actamat.2014.01.010) (abstract)
Effect of dispersion forces on the capillary-wave fluctuations of liquid surfaces, E Chacon and EM Fernandez and P Tarazona, PHYSICAL REVIEW E, 89 (2014). (DOI: 10.1103/PhysRevE.89.042406) (abstract)
A recipe for free-energy functionals of polarizable molecular fluids, R Sundararaman and K Letchworth-Weaver and TA Arias, JOURNAL OF CHEMICAL PHYSICS, 140, 144504 (2014). (DOI: 10.1063/1.4870653) (abstract)
Phonon dispersion and thermal conductivity of nanocrystal superlattices using three-dimensional atomistic models, MB Zanjani and JR Lukes, JOURNAL OF APPLIED PHYSICS, 115, 143515 (2014). (DOI: 10.1063/1.4870943) (abstract)
Molecular dynamics simulation of Coulomb explosion, melting and shock wave creation in silicon after an ionization pulse, ZY Li and D Chen and J Wang and L Shao, JOURNAL OF APPLIED PHYSICS, 115, 143507 (2014). (DOI: 10.1063/1.4869795) (abstract)
Quantitative in-situ scanning electron microscope pull-out experiments and molecular dynamics simulations of carbon nanotubes embedded in palladium, S Hartmann and T Blaudeck and O Holck and S Hermann and SE Schulz and T Gessner and B Wunderle, JOURNAL OF APPLIED PHYSICS, 115, 144301 (2014). (DOI: 10.1063/1.4870871) (abstract)
Assembly of diblock copolymer functionalized spherical nanoparticles as a function of copolymer composition, CE Estridge and A Jayaraman, JOURNAL OF CHEMICAL PHYSICS, 140, 144905 (2014). (DOI: 10.1063/1.4870592) (abstract)
Thermal conductivity accumulation in amorphous silica and amorphous silicon, JM Larkin and AJH McGaughey, PHYSICAL REVIEW B, 89, 144303 (2014). (DOI: 10.1103/PhysRevB.89.144303) (abstract)
Time-dependent elastic response to a local shear transformation in amorphous solids, F Puosi and J Rottler and JL Barrat, PHYSICAL REVIEW E, 89, 042302 (2014). (DOI: 10.1103/PhysRevE.89.042302) (abstract)
Fermi-Pasta-Ulam Physics with Nanomechanical Graphene Resonators: Intrinsic Relaxation and Thermalization from Flexural Mode Coupling, D Midtvedt and A Croy and A Isacsson and ZA Qi and HS Park, PHYSICAL REVIEW LETTERS, 112, 145503 (2014). (DOI: 10.1103/PhysRevLett.112.145503) (abstract)
Melting Behavior of Aluminum Nanowires in Carbon Nanotubes, RR Fang and YZ He and K Zhang and H Li, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 7622-7629 (2014). (DOI: 10.1021/jp410805q) (abstract)
Coupling of Organic and Inorganic Vibrational States and Their Thermal Transport in Nanocrystal Arrays, WL Ong and S Majumdar and JA Malen and AJH McGaughey, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 7288-7295 (2014). (DOI: 10.1021/jp4120157) (abstract)
NUCLEATION AND STABILIZATION OF CARBON-RICH STRUCTURES IN INTERSTELLAR MEDIA, N Patra and P Kral and HR Sadeghpour, ASTROPHYSICAL JOURNAL, 785, 6 (2014). (DOI: 10.1088/0004-637X/785/1/6) (abstract)
Plastic Deformation of Semicrystalline Polyethylene under Extension, Compression, and Shear Using Molecular Dynamics Simulation, JM Kim and R Locker and GC Rutledge, MACROMOLECULES, 47, 2515-2528 (2014). (DOI: 10.1021/ma402297a) (abstract)
Micellar Structures in Nanoparticle-Multiblock Copolymer Complexes, HY Chen and E Ruckenstein, LANGMUIR, 30, 3723-3728 (2014). (DOI: 10.1021/la500450b) (abstract)
Models for twistable elastic polymers in Brownian dynamics, and their implementation for LAMMPS, CA Brackley and AN Morozov and D Marenduzzo, JOURNAL OF CHEMICAL PHYSICS, 140, 135103 (2014). (DOI: 10.1063/1.4870088) (abstract)
Hypercrosslinked polystyrene networks: An atomistic molecular dynamics simulation combined with a mapping/reverse mapping procedure, AA Lazutin and MK Glagolev and VV Vasilevskaya and AR Khokhlov, JOURNAL OF CHEMICAL PHYSICS, 140, 134903 (2014). (DOI: 10.1063/1.4869695) (abstract)
Effect of charge patterns along a solid-state nanopore on polyelectrolyte translocation, HH Katkar and M Muthukumar, JOURNAL OF CHEMICAL PHYSICS, 140, 135102 (2014). (DOI: 10.1063/1.4869862) (abstract)
Elastic properties of graphene nanomeshes, C Carpenter and AM Christmann and L Hu and I Fampiou and AR Muniz and A Ramasubramaniam and D Maroudas, APPLIED PHYSICS LETTERS, 104, 141911 (2014). (DOI: 10.1063/1.4871304) (abstract)
Integrating Open-Source Software Applications to Build Molecular Dynamics Systems, BM Allen and PK Predecki and M Kumosa, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 756-764 (2014). (DOI: 10.1002/jcc.23537) (abstract)
Molecular dynamics simulation of sulphur nucleation in S-H2S system, QB Li and C Liu and X Chen, MOLECULAR PHYSICS, 112, 947-955 (2014). (DOI: 10.1080/00268976.2013.815373) (abstract)
Structure and Dynamics of n-Alkanol Monolayers on a Mica Surface, D Bhandary and S Khan and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 6809-6819 (2014). (DOI: 10.1021/jp412137w) (abstract)
Formation of Vesicles from Amphiphilic Random Copolymers in Solution: A Dissipative Particle Dynamics Simulation Study, ML Chen and M Sun and LX Wang and XY Liu, JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY, 35, 494-500 (2014). (DOI: 10.1080/01932691.2013.796482) (abstract)
Dynamic crack propagation in copper bicrystals grain boundary by atomistic simulation, YG Zhou and ZY Yang and ZX Lu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 599, 116-124 (2014). (DOI: 10.1016/j.msea.2014.01.070) (abstract)
Phase transformation in monolayer molybdenum disulphide (MoS2) under tension predicted by molecular dynamics simulations, KQ Dang and JP Simpson and DE Spearot, SCRIPTA MATERIALIA, 76, 41-44 (2014). (DOI: 10.1016/j.scriptamat.2013.12.011) (abstract)
Modulating the thermal conductivity of silicon nanowires via surface amorphization, XJ Liu and G Zhang and QX Pei and YW Zhang, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 57, 699-705 (2014). (DOI: 10.1007/s11431-014-5496-2) (abstract)
A comparison of empirical potential models for the simulation of dislocations in uranium dioxide, ST Murphy and MJD Rushton and RW Grimes, PROGRESS IN NUCLEAR ENERGY, 72, 27-32 (2014). (DOI: 10.1016/j.pnucene.2013.09.010) (abstract)
Low Temperature Heat Capacity of a Severely Deformed Metallic Glass, J Bunz and T Brink and K Tsuchiya and FQ Meng and G Wilde and K Albe, PHYSICAL REVIEW LETTERS, 112, 135501 (2014). (DOI: 10.1103/PhysRevLett.112.135501) (abstract)
Mechanical properties and structures of bulk nanomaterials based on carbon nanopolymorphs, JA Baimova and B Liu and SV Dmitriev and K Zhou, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 8, 336-340 (2014). (DOI: 10.1002/pssr.201409063) (abstract)
He-ion and self-atom induced damage and surface-morphology changes of a hot W target, FW Meyer and H Hijazi and ME Bannister and PS Krstic and J Dadras and HM Meyer and CM Parish, PHYSICA SCRIPTA, T159, 014029 (2014). (DOI: 10.1088/0031-8949/2014/T159/014029) (abstract)
Fracture toughness of graphene, P Zhang and LL Ma and FF Fan and Z Zeng and C Peng and PE Loya and Z Liu and YJ Gong and JN Zhang and XX Zhang and PM Ajayan and T Zhu and J Lou, NATURE COMMUNICATIONS, 5, 3782 (2014). (DOI: 10.1038/ncomms4782) (abstract)
Nanomechanical cleavage of molybdenum disulphide atomic layers, DM Tang and DG Kvashnin and S Najmaei and Y Bando and K Kimoto and P Koskinen and PM Ajayan and BI Yakobson and PB Sorokin and J Lou and D Golberg, NATURE COMMUNICATIONS, 5, 3631 (2014). (DOI: 10.1038/ncomms4631) (abstract)
A simple method for constructing a reliable initial atomic configuration of a general interface for energy calculation, FZ Dai and WZ Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 035005 (2014). (DOI: 10.1088/0965-0393/22/3/035005) (abstract)
Computational Prediction of Circular Dichroism Spectra and Quantification of Helicity Loss upon Peptide Adsorption on Silica, RH Meissner and J Schneider and P Schiffels and LC Ciacchi, LANGMUIR, 30, 3487-3494 (2014). (DOI: 10.1021/la500285m) (abstract)
Crystal plasticity model for BCC iron atomistically informed by kinetics of correlated kinkpair nucleation on screw dislocation, S Narayanan and DL McDowell and T Zhu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 65, 54-68 (2014). (DOI: 10.1016/j.jmps.2014.01.004) (abstract)
Pipe diffusion at dislocations in UO2, ST Murphy and EE Jay and RW Grimes, JOURNAL OF NUCLEAR MATERIALS, 447, 143-149 (2014). (DOI: 10.1016/j.jnucmat.2013.12.029) (abstract)
A Theoretical Assessment of Surface Defect Machining and Hot Machining of Nanocrystalline Silicon Carbide, S Goel and W Bin Rashid and XC Luo and A Agrawal and VK Jain, JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING-TRANSACTIONS OF THE ASME, 136, 021015 (2014). (DOI: 10.1115/1.4026297) (abstract)
General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide, A Jaramillo- Botero and S Naserifar and WA Goddard, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 1426-1439 (2014). (DOI: 10.1021/ct5001044) (abstract)
Dynamics and kinetics of dislocations in Al and Al-Cu alloy under dynamic loading, AV Yanilkin and VS Krasnikov and AY Kuksin and AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 55, 94-107 (2014). (DOI: 10.1016/j.ijplas.2013.09.008) (abstract)
Nanoscale study of boiling and evaporation in a liquid Ar film on a Pt heater using molecular dynamics simulation, A Hens and R Agarwal and G Biswas, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 71, 303-312 (2014). (DOI: 10.1016/j.ijheatmasstransfer.2013.12.032) (abstract)
Evolution of Diffusion-Related Degradation of Polymeric Lubricant Under Laser Heating: A Molecular Dynamics Study, B Li and CH Wong and QB Chen, IEEE TRANSACTIONS ON MAGNETICS, 50, 3301409 (2014). (DOI: 10.1109/TMAG.2013.2291217) (abstract)
Design of 3D carbon nanotube-based nanostructures and prediction of their extra-strong mechanical properties under tension and compression, SJ Guo and QS Yang and XQ He and KM Liew, COMPUTATIONAL MATERIALS SCIENCE, 85, 324-331 (2014). (DOI: 10.1016/j.commatsci.2014.01.013) (abstract)
Aggregation of fullerene (C-60) nanoparticle: A molecular-dynamic study, SZ He and M Holger and CX Wu, CHINESE PHYSICS B, 23, 048201 (2014). (DOI: 10.1088/1674-1056/23/4/048201) (abstract)
A Route toward Digital Manipulation of Water Nanodroplets on Surfaces, M Cheng and DM Wang and ZR Sun and J Zhao and R Yang and GL Wang and W Yang and GB Xie and J Zhang and P Chen and CL He and DH Liu and LM Xu and DX Shi and EG Wang and GY Zhang, ACS NANO, 8, 3955-3960 (2014). (DOI: 10.1021/nn500873q) (abstract)
Effects of Contact Force Model and Size Distribution on Microsized Granular Packing, X Dou and YJ Mao and YW Zhang, JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING-TRANSACTIONS OF THE ASME, 136, 021003 (2014). (DOI: 10.1115/1.4025969) (abstract)
Sub-THz Phonon drag on dislocations by coarse-grained atomistic simulations, LM Xiong and DL McDowell and YP Chen, INTERNATIONAL JOURNAL OF PLASTICITY, 55, 268-278 (2014). (DOI: 10.1016/j.ijplas.2013.11.004) (abstract)
Structure manipulation of graphene by hydrogenation, CD Reddy and YW Zhang, CARBON, 69, 86-91 (2014). (DOI: 10.1016/j.carbon.2013.11.062) (abstract)
Application-oriented ping-pong benchmarking: how to assess the real communication overheads, T Schneider and R Gerstenberger and T Hoefler, COMPUTING, 96, 279-292 (2014). (DOI: 10.1007/s00607-013-0330-4) (abstract)
The archetype-genome exemplar in molecular dynamics and continuum mechanics, MS Greene and Y Li and W Chen and WK Liu, COMPUTATIONAL MECHANICS, 53, 687-737 (2014). (DOI: 10.1007/s00466-013-0925-9) (abstract)
Consolidation of nanometer-sized aluminum single crystals: Microstructure and defects evolutions, ND Afify and HG Salem and A Yavari and T El Sayed, COMPUTATIONAL MATERIALS SCIENCE, 85, 306-309 (2014). (DOI: 10.1016/j.commatsci.2013.11.027) (abstract)
Displacement threshold energy and recovery in an Al-Ti nanolayered system with intrinsic point defect partitioning, M Gerboth and W Setyawan and CH Henager, COMPUTATIONAL MATERIALS SCIENCE, 85, 269-279 (2014). (DOI: 10.1016/j.commatsci.2014.01.008) (abstract)
A concentration dependent embedded atom method potential for the Mg-Li system, SV Karewar and N Gupta and A Caro and SG Srinivasan, COMPUTATIONAL MATERIALS SCIENCE, 85, 172-178 (2014). (DOI: 10.1016/j.commatsci.2013.12.037) (abstract)
Hydrodynamics selects the pathway for displacive transformations in DNA-linked colloidal crystallites, IC Jenkins and MT Casey and JT McGinley and JC Crocker and T Sinno, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 111, 4803-4808 (2014). (DOI: 10.1073/pnas.1318012111) (abstract)
Wetting of Graphene Oxide: A Molecular Dynamics Study, N Wei and CJ Lv and ZP Xu, LANGMUIR, 30, 3572-3578 (2014). (DOI: 10.1021/la500513x) (abstract)
Anisotropic radiation-induced segregation in 316L austenitic stainless steel with grain boundary character, CM Barr and GA Vetterick and KA Unocic and K Hattar and XM Bai and ML Taheri, ACTA MATERIALIA, 67, 145-155 (2014). (DOI: 10.1016/j.actamat.2013.11.060) (abstract)
Entropy-driven structure and dynamics in carbon nanocrystallites, NW McNutt and Q Wang and O Rios and DJ Keffer, JOURNAL OF NANOPARTICLE RESEARCH, 16 (2014). (DOI: 10.1007/s11051-014-2365-7) (abstract)
Size-dependent elastic properties of thin films: surface anisotropy and surface bonding, XY Zhou and H Ren and BL Huang and TY Zhang, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 57, 680-691 (2014). (DOI: 10.1007/s11431-014-5499-z) (abstract)
Anomalous Capacitive Behaviors of Graphene Oxide Based Solid-State Supercapacitors, Q Zhang and K Scrafford and MT Li and ZY Cao and ZH Xia and PM Ajayan and BQ Wei, NANO LETTERS, 14, 1938-1943 (2014). (DOI: 10.1021/nl4047784) (abstract)
Molecular Dynamics Simulation of Xe Behavior in U-Mo Alloys Fuel, HX Xiao and R Tang and XF Tian and CS Long, CHINESE PHYSICS LETTERS, 31, 047101 (2014). (DOI: 10.1088/0256-307X/31/4/047101) (abstract)
Ethylene glycol intercalation in smectites. Molecular dynamics simulation studies, M Szczerba and Z Klapyta and A Kalinichev, APPLIED CLAY SCIENCE, 91-92, 87-97 (2014). (DOI: 10.1016/j.clay.2014.02.014) (abstract)
Development and Validation of an All-Atom Force Field for the Energetic Materials TATB, RDX and HMX, Z Jin and J Liu and LL Wang and FL Cao and H Sun, ACTA PHYSICO-CHIMICA SINICA, 30, 654-661 (2014). (DOI: 10.3866/PKU.WHXB201402113) (abstract)
Atomistic study of the influence of lattice defects on the thermal conductivity of silicon, T Wang and GKH Madsen and A Hartmaier, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 035011 (2014). (DOI: 10.1088/0965-0393/22/3/035011) (abstract)
A theoretical study of wave dispersion and thermal conduction for HMX/additive interfaces, Y Long and J Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 035013 (2014). (DOI: 10.1088/0965-0393/22/3/035013) (abstract)
Effects of orientation and vacancy defects on the shock Hugoniot behavior and spallation of single-crystal copper, EQ Lin and HJ Shi and LS Niu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 035012 (2014). (DOI: 10.1088/0965-0393/22/3/035012) (abstract)
Study of silicon crystal surface formation based on molecular dynamics simulation results, G Barinovs and A Sabanskis and A Muiznieks, JOURNAL OF CRYSTAL GROWTH, 391, 13-17 (2014). (DOI: 10.1016/j.jcrysgro.2014.01.004) (abstract)
Molecular dynamics investigation of thermite reaction behavior of nanostructured Al/SiO2 system, JP Zhang and YY Zhang and H Li and JX Gao and XL Cheng, ACTA PHYSICA SINICA, 63, 086401 (2014). (DOI: 10.7498/aps.63.086401) (abstract)
Molecular dynamics simulation of the thermal conductivity of silicon functionalized graphene, ZX Hui and PF He and Y Dai and AH Wu, ACTA PHYSICA SINICA, 63, 074401 (2014). (DOI: 10.7498/aps.63.074401) (abstract)
Wall-induced phase transition controlled by layering freezing, HJ Zhang and SM Peng and XG Long and XS Zhou and JH Liang and CB Wan and J Zheng and X Ju, PHYSICAL REVIEW E, 89, 032412 (2014). (DOI: 10.1103/PhysRevE.89.032412) (abstract)
Abnormal transport properties of Argon confined in carbon nanotube driven by a temperature gradient, RJ Qiao and Q Wang and YC Liu, CHEMICAL PHYSICS LETTERS, 597, 143-147 (2014). (DOI: 10.1016/j.cplett.2014.02.044) (abstract)
Atomistic simulation of surface functionalization on the interfacial properties of graphene-polymer nanocomposites, MC Wang and ZB Lai and D Galpaya and C Yan and N Hu and LM Zhou, JOURNAL OF APPLIED PHYSICS, 115, 123520 (2014). (DOI: 10.1063/1.4870170) (abstract)
Quantitative Prediction of Physical Properties of Imidazolium Based Room Temperature Ionic Liquids through Determination of Condensed Phase Site Charges: A Refined Force Field, A Mondal and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 3409-3422 (2014). (DOI: 10.1021/jp500296x) (abstract)
Vapor Pressure of Water Nanodroplets, MH Factorovich and V Molinero and DA Scherlis, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 4508-4514 (2014). (DOI: 10.1021/ja405408n) (abstract)
The tunable mechanical property of water-filled carbon nanotubes under an electric field, HF Ye and ZQ Zhang and HW Zhang and Z Chen and Z Zong and YG Zheng, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 125302 (2014). (DOI: 10.1088/0022-3727/47/12/125302) (abstract)
Transforming graphene nanoribbons into nanotubes by use of point defects, A Sgouros and MM Sigalas and K Papagelis and G Kalosakas, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 125301 (2014). (DOI: 10.1088/0953-8984/26/12/125301) (abstract)
Free energies of austenite and martensite Fe-C alloys: an atomistic study, E Sak-Saracino and HM Urbassek, PHILOSOPHICAL MAGAZINE, 94, 933-945 (2014). (DOI: 10.1080/14786435.2013.870359) (abstract)
Molecular dynamics simulations of wetting behavior of water droplets on polytetrafluorethylene surfaces, S Chen and JD Wang and TB Ma and DR Chen, JOURNAL OF CHEMICAL PHYSICS, 140, 114704 (2014). (DOI: 10.1063/1.4868641) (abstract)
Tensile properties of a boron/nitrogen-doped carbon nanotube-graphene hybrid structure, K Xia and HF Zhan and Y Wei and YT Gu, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 5, 329-336 (2014). (DOI: 10.3762/bjnano.5.37) (abstract)
Collective Effects in Vortex Movements in Complex Plasmas, M Schwabe and S Zhdanov and C Rath and DB Graves and HM Thomas and GE Morfill, PHYSICAL REVIEW LETTERS, 112, 115002 (2014). (DOI: 10.1103/PhysRevLett.112.115002) (abstract)
Effect of vacancy defects on generalized stacking fault energy of fcc metals, E Asadi and MA Zaeem and A Moitra and MA Tschopp, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 15404 (2014). (DOI: 10.1088/0953-8984/26/11/115404) (abstract)
Simulating the co-encapsulation of drugs in a "smart" core-shell-shell polymer nanoparticle, GA Buxton, EUROPEAN PHYSICAL JOURNAL E, 37, 14 (2014). (DOI: 10.1140/epje/i2014-14014-5) (abstract)
Impact of the timestep in some molecular dynamics simulations on compression of granular systems, IG Tejada and R Jimenez, EUROPEAN PHYSICAL JOURNAL E, 37, 15 (2014). (DOI: 10.1140/epje/i2014-14015-4) (abstract)
Molecular dynamics study on the thermal conductivity and thermal rectification in graphene with geometric variations of doped boron, Q Liang and Y Wei, PHYSICA B-CONDENSED MATTER, 437, 36-40 (2014). (DOI: 10.1016/j.physb.2013.12.035) (abstract)
Molecular dynamics simulation of adsorption of pyrene-polyethylene glycol onto graphene, LY Xu and XN Yang, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 418, 66-73 (2014). (DOI: 10.1016/j.jcis.2013.12.005) (abstract)
Influence of test methodology and probe geometry on nanoscale fatigue failure of diamond-like carbon film, NH Faisal and R Ahmed and S Goel and YQ Fu, SURFACE & COATINGS TECHNOLOGY, 242, 42-53 (2014). (DOI: 10.1016/j.surfcoat.2014.01.015) (abstract)
First-principles core structures of < c plus a > edge and screw dislocations in Mg, M Ghazisaeidi and LG Hector and WA Curtin, SCRIPTA MATERIALIA, 75, 42-45 (2014). (DOI: 10.1016/j.scriptamat.2013.11.013) (abstract)
Crosslinking PMMA: Molecular Dynamics Investigation of the Shear Response, K Min and M Silberstein and NR Aluru, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 52, 444-449 (2014). (DOI: 10.1002/polb.23437) (abstract)
The effect of cooling rates on hereditary characteristics of icosahedral clusters in rapid solidification of liquid Cu56Zr44 alloys, DD Wen and P Peng and YQ Jiang and ZA Tian and RS Liu and KJ Dong, JOURNAL OF NON-CRYSTALLINE SOLIDS, 388, 75-85 (2014). (DOI: 10.1016/j.jnoncrysol.2014.01.041) (abstract)
Molecular dynamics simulations of polyelectrolyte brushes under poor solvent conditions: Origins of bundle formation, GL He and H Merlitz and JU Sommer, JOURNAL OF CHEMICAL PHYSICS, 140, 104911 (2014). (DOI: 10.1063/1.4867466) (abstract)
Coexistence of spinodal instability and thermal nucleation in thin-film rupture: Insights from molecular levels, TD Nguyen and M Fuentes- Cabrera and JD Fowlkes and PD Rack, PHYSICAL REVIEW E, 89, 032403 (2014). (DOI: 10.1103/PhysRevE.89.032403) (abstract)
Defect-mediated relaxation in the random tiling phase of a binary mixture: Birth, death and mobility of an atomic zipper, E Tondl and M Ramsay and P Harrowell and A Widmer-Cooper, JOURNAL OF CHEMICAL PHYSICS, 140 (2014). (DOI: 10.1063/1.4867388) (abstract)
Phase behavior of the 38-atom Lennard-Jones cluster, RM Sehgal and D Maroudas and DM Ford, JOURNAL OF CHEMICAL PHYSICS, 140 (2014). (DOI: 10.1063/1.4866810) (abstract)
Calculation of anharmonic couplings and THz linewidths in crystalline PETN, A Pereverzev and TD Sewell and DL Thompson, JOURNAL OF CHEMICAL PHYSICS, 140 (2014). (DOI: 10.1063/1.4866896) (abstract)
Inter-layer potential for hexagonal boron nitride, I Leven and I Azuri and L Kronik and O Hod, JOURNAL OF CHEMICAL PHYSICS, 140, 104106 (2014). (DOI: 10.1063/1.4867272) (abstract)
A many-body potential approach to modelling the thermomechanical properties of actinide oxides, MWD Cooper and MJD Rushton and RW Grimes, JOURNAL OF PHYSICS-CONDENSED MATTER, 26, 105401 (2014). (DOI: 10.1088/0953-8984/26/10/105401) (abstract)
Nanoparticle Diffusion in Polymer Nanocomposites, JT Kalathi and U Yamamoto and KS Schweizer and GS Grest and SK Kumar, PHYSICAL REVIEW LETTERS, 112, 108301 (2014). (DOI: 10.1103/PhysRevLett.112.108301) (abstract)
Molecular Dynamics Simulation of the Electrically Induced Spreading of an Ionically Conducting Water Droplet, FH Song and BQ Li and C Liu, LANGMUIR, 30, 2394-2400 (2014). (DOI: 10.1021/la4044705) (abstract)
Structural, elastic, and thermal properties of cementite (Fe3C) calculated using a modified embedded atom method, LSI Liyanage and SG Kim and J Houze and S Kim and MA Tschopp and MI Baskes and MF Horstemeyer, PHYSICAL REVIEW B, 89, 94102 (2014). (DOI: 10.1103/PhysRevB.89.094102) (abstract)
Nature of intrinsic and extrinsic electron trapping in SiO2, AM El- Sayed and MB Watkins and VV Afanas'ev and AL Shluger, PHYSICAL REVIEW B, 89, 125201 (2014). (DOI: 10.1103/PhysRevB.89.125201) (abstract)
Strain rate and adhesive energy dependent viscoplastic damage modeling for nanoparticulate composites: Molecular dynamics and micromechanical simulations, BJ Yang and H Shin and H Kim and HK Lee, APPLIED PHYSICS LETTERS, 104, 101901 (2014). (DOI: 10.1063/1.4868034) (abstract)
Microstructure and magnetic disorder induced by nanoindentation in single-crystalline Fe, BJ Wang and Y Gao and HM Urbassek, PHYSICAL REVIEW B, 89, 104105 (2014). (DOI: 10.1103/PhysRevB.89.104105) (abstract)
Molecular dynamics simulation of dispersion and aggregation kinetics of nanorods in polymer nanocomposites, YY Gao and J Liu and JX Shen and LQ Zhang and DP Cao, POLYMER, 55, 1273-1281 (2014). (DOI: 10.1016/j.polymer.2014.01.042) (abstract)
Theoretically guided design of efficient polymer dielectrics, JY Miao and GR Brown and PL Taylor, JOURNAL OF APPLIED PHYSICS, 115, 094104 (2014). (DOI: 10.1063/1.4867419) (abstract)
Anomalous water diffusion in salt solutions, Y Ding and AA Hassanali and M Parrinello, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 111, 3310-3315 (2014). (DOI: 10.1073/pnas.1400675111) (abstract)
Line defects guided molecular patterning on graphene, YJ Huang and SZ Zhu and T Li, APPLIED PHYSICS LETTERS, 104, 093102 (2014). (DOI: 10.1063/1.4867534) (abstract)
Atomistic Simulations on the Mechanical Behavior of Cu Nanowires with Twin Boundaries, X Tian and JZ Cui and XG Yu, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11, 727-730 (2014). (DOI: 10.1166/jctn.2014.3419) (abstract)
VIBRATION ANALYSIS OF A GRAPHENE NANORIBBON UNDER HARMONIC LORENTZ FORCE USING A HYBRID MODAL-MOLECULAR DYNAMICS METHOD, RD Firouz-Abadi and H Mohammadkhani and H Amini, INTERNATIONAL JOURNAL OF STRUCTURAL STABILITY AND DYNAMICS, 14, 1350057 (2014). (DOI: 10.1142/S0219455413500570) (abstract)
Vapor bubble nucleation by rubbing surfaces: Molecular dynamics simulations, T Ito and H Lhuissier and S Wildeman and D Lohse, PHYSICS OF FLUIDS, 26, 032003 (2014). (DOI: 10.1063/1.4868507) (abstract)
A study on boundary force model used in multiscale simulations with non-periodic boundary condition, WJ Zhou and HB Luan and YL He and J Sun and WQ Tao, MICROFLUIDICS AND NANOFLUIDICS, 16, 587-595 (2014). (DOI: 10.1007/s10404-013-1251-4) (abstract)
Process modeling for advanced device technologies, SM Cea and S Botelho and A Chaudhry and P Fleischmann and MD Giles and A Grigoriev and A Kaushik and PH Keys and HW Kennel and AD Lilak and R Mehandru and M Stettler and B Voinov and N Voynich and C Weber and N Zhavoronok, JOURNAL OF COMPUTATIONAL ELECTRONICS, 13, 18-32 (2014). (DOI: 10.1007/s10825-013-0491-6) (abstract)
Temperature dependence of thermal resistance at the water/silicon interface, M Barisik and A Beskok, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 77, 47-54 (2014). (DOI: 10.1016/j.ijthermalsci.2013.10.012) (abstract)
Molecular dynamics simulations of thermal conductivity of carbon nanotubes: Resolving the effects of computational parameters, RN Salaway and LV Zhigilei, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 70, 954-964 (2014). (DOI: 10.1016/j.ijheatmasstransfer.2013.11.065) (abstract)
Molecular dynamics simulations of shock-induced plasticity in tantalum, D Tramontina and P Erhart and T Germann and J Hawreliak and A Higginbotham and N Park and R Ravelo and A Stukowski and M Suggit and YZ Tang and J Wark and E Bringa, HIGH ENERGY DENSITY PHYSICS, 10, 9-15 (2014). (DOI: 10.1016/j.hedp.2013.10.007) (abstract)
SYMPLER: SYMbolic ParticLE simulatoR with grid-computing interface, D Kauzlaric and M Dynowski and L Pastewka and A Greiner and JG Korvink, COMPUTER PHYSICS COMMUNICATIONS, 185, 1085-1099 (2014). (DOI: 10.1016/j.cpc.2013.11.017) (abstract)
Multiscale modeling and uncertainty quantification in nanoparticle- mediated drug/gene delivery, Y Li and W Stroberg and TR Lee and HS Kim and H Man and D Ho and P Decuzzi and WK Liu, COMPUTATIONAL MECHANICS, 53, 511-537 (2014). (DOI: 10.1007/s00466-013-0953-5) (abstract)
Stochastic predictions of interfacial characteristic of polymeric nanocomposites (PNCs), N Vu-Bac and T Lahmer and Y Zhang and X Zhuang and T Rabczuk, COMPOSITES PART B-ENGINEERING, 59, 80-95 (2014). (DOI: 10.1016/j.compositesb.2013.11.014) (abstract)
The ternary Ni-Al-Co embedded-atom-method potential for gamma/gamma ' Ni-based single-crystal superalloys: Construction and application, JP Du and CY Wang and T Yu, CHINESE PHYSICS B, 23, 033401 (2014). (DOI: 10.1088/1674-1056/23/3/033401) (abstract)
Mechanical strength characteristics of asymmetric tilt grain boundaries in graphene, J Han and S Ryu and D Sohn and S Im, CARBON, 68, 250-257 (2014). (DOI: 10.1016/j.carbon.2013.10.085) (abstract)
Forced atomic mixing during severe plastic deformation: Chemical interactions and kinetically driven segregation, M Wang and NQ Vo and M Campion and TD Nguyen and D Setman and S Dillon and P Bellon and RS Averback, ACTA MATERIALIA, 66, 1-11 (2014). (DOI: 10.1016/j.actamat.2013.11.066) (abstract)
Electron Transfer through 3D Mono layers on Au-25 Clusters, S Antonello and G Arrigoni and T Dainese and M De Nardi and G Parisio and L Perotti and A Rene and A Venzo and F Maran, ACS NANO, 8, 2788-2795 (2014). (DOI: 10.1021/nn406504k) (abstract)
Cu cluster deposition on ZnO (10(1)over-bar10): Morphology and growth mode predicted from molecular dynamics simulations, YT Cheng and T Liang and XW Nie and K Choudhary and SR Phillpot and A Asthagiri and SB Sinnott, SURFACE SCIENCE, 621, 109-116 (2014). (DOI: 10.1016/j.susc.2013.10.025) (abstract)
Performance metrics in a hybrid MPI-OpenMP based molecular dynamics simulation with short-range interactions, A Pal and A Agarwala and S Raha and B Bhattacharya, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 74, 2203-2214 (2014). (DOI: 10.1016/j.jpdc.2013.12.008) (abstract)
A theoretical study of ripple propagation in defective graphene, YN Dong and YZ He and Y Wang and H Li, CARBON, 68, 742-747 (2014). (DOI: 10.1016/j.carbon.2013.11.060) (abstract)
Size and load dependence of nanoscale electric contact resistance, ZJ Ye and H Moon and MH Lee and A Martini, TRIBOLOGY INTERNATIONAL, 71, 109-113 (2014). (DOI: 10.1016/j.triboint.2013.11.012) (abstract)
Effects of welding on thermal conductivity of randomly oriented carbon nanotube networks, XM Yang and DC Chen and ZH Han and XS Ma and AC To, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 70, 803-810 (2014). (DOI: 10.1016/j.ijheatmasstransfer.2013.11.071) (abstract)
Radiogenic Ar retention in residual silica from acid-treated micas, A Derkowski and M Szczerba and J Srodon and M Banas, GEOCHIMICA ET COSMOCHIMICA ACTA, 128, 236-248 (2014). (DOI: 10.1016/j.gca.2013.12.018) (abstract)
Size and orientation dependent melting properties and behavior of wurtzite CdSe nanowires, B Fu and N Chen and YQ Xie and X Ye, COMPUTATIONAL MATERIALS SCIENCE, 84, 293-300 (2014). (DOI: 10.1016/j.commatsci.2013.12.023) (abstract)
Crack propagation in pre-strained single layer graphene sheets, MQ Le and RC Batra, COMPUTATIONAL MATERIALS SCIENCE, 84, 238-243 (2014). (DOI: 10.1016/j.commatsci.2013.12.007) (abstract)
Molecular dynamics simulations of void growth in gamma-TiAl single crystal, FL Tang and HM Cai and HW Bao and HT Xue and WJ Lu and L Zhu and ZY Rui, COMPUTATIONAL MATERIALS SCIENCE, 84, 232-237 (2014). (DOI: 10.1016/j.commatsci.2013.12.014) (abstract)
Molecular dynamics simulation of stress field around edge dislocations in Aluminum, M Soleymani and MH Parsa and H Mirzadeh, COMPUTATIONAL MATERIALS SCIENCE, 84, 83-96 (2014). (DOI: 10.1016/j.commatsci.2013.11.053) (abstract)
Effects of temperature and strain on thermal properties of Ni/Al laminated structure, X Wang and SP Shen, COMPUTATIONAL MATERIALS SCIENCE, 84, 13-17 (2014). (DOI: 10.1016/j.commatsci.2013.11.037) (abstract)
Structure evolution and reaction mechanism in the Ni/Al reactive multilayer nanofoils, AS Rogachev and SG Vadchenko and F Baras and O Politano and S Rouvimov and NV Sachkova and AS Mukasyan, ACTA MATERIALIA, 66, 86-96 (2014). (DOI: 10.1016/j.actamat.2013.11.045) (abstract)
Diffuse scattering as an indicator for martensitic variant selection, L Gao and XD Ding and HX Zong and T Lookman and J Sun and XB Ren and A Saxena, ACTA MATERIALIA, 66, 69-78 (2014). (DOI: 10.1016/j.actamat.2013.11.068) (abstract)
Size effects in bimetallic nickel-gold nanowires: Insight from atomic force microscopy nanoindentation, EL Wood and T Avant and GS Kim and SK Lee and Z Burchman and JM Hughes and F Sansoz, ACTA MATERIALIA, 66, 32-43 (2014). (DOI: 10.1016/j.actamat.2013.11.067) (abstract)
Genetic algorithm prediction of crystal structure of metastable Si-IX phase, MC Nguyen and X Zhao and YG Wang and CZ Wang and KM Ho, SOLID STATE COMMUNICATIONS, 182, 14-16 (2014). (DOI: 10.1016/j.ssc.2013.12.005) (abstract)
Multiscale modelling of irradiation in nanostructures, K Nordlund and F Djurabekova, JOURNAL OF COMPUTATIONAL ELECTRONICS, 13, 122-141 (2014). (DOI: 10.1007/s10825-013-0542-z) (abstract)
Phase-Field Crystal Model for Fe Connected to MEAM Molecular Dynamics Simulations, E Asadi and MA Zaeem and MI Baskes, JOM, 66, 429-436 (2014). (DOI: 10.1007/s11837-013-0845-3) (abstract)
Tracking Microstructure of Crystalline Materials: A Post-Processing Algorithm for Atomistic Simulations, JF Panzarino and TJ Rupert, JOM, 66, 417-428 (2014). (DOI: 10.1007/s11837-013-0831-9) (abstract)
A Computational Algorithm to Produce Virtual X-ray and Electron Diffraction Patterns from Atomistic Simulations, SP Coleman and MM Sichani and DE Spearot, JOM, 66, 408-416 (2014). (DOI: 10.1007/s11837-013-0829-3) (abstract)
Torsional deformation behavior of cracked gold nano-wires, K Saini and N Kumar, ACTA MECHANICA, 225, 687-700 (2014). (DOI: 10.1007/s00707-013-0993-0) (abstract)
ReaxFF molecular dynamics simulations of the initial pyrolysis mechanism of unsaturated triglyceride, ZQ Zhang and KF Yan and JL Zhang, JOURNAL OF MOLECULAR MODELING, 20, 2127 (2014). (DOI: 10.1007/s00894-014-2127-6) (abstract)
An all-atom force field developed for Zn4O(RCO2)(6) metal organic frameworks, YX Sun and H Sun, JOURNAL OF MOLECULAR MODELING, 20, 2146 (2014). (DOI: 10.1007/s00894-014-2146-3) (abstract)
Density functional theory and molecular dynamics study of the uranyl ion (UO2)(2+), N Rodriguez-Jeangros and JM Seminario, JOURNAL OF MOLECULAR MODELING, 20, 2150 (2014). (DOI: 10.1007/s00894-014-2150-7) (abstract)
Charge distribution analysis in Ag-n(m+) clusters: molecular modeling and DFT calculations, T Milek and T Dopper and C Neiss and A Gorling and D Zahn, JOURNAL OF MOLECULAR MODELING, 20, 2111 (2014). (DOI: 10.1007/s00894-014-2111-1) (abstract)
MDWiZ: A platform for the automated translation of molecular dynamics simulations, VH Rusu and VAC Horta and BAC Horta and RD Lins and R Baron, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 48, 80-86 (2014). (DOI: 10.1016/j.jmgm.2013.12.006) (abstract)
Computational study on bonding of carbon nanotubes onto metallic substrates, XH Song and HD Zhao, MICROSYSTEM TECHNOLOGIES-MICRO-AND NANOSYSTEMS-INFORMATION STORAGE AND PROCESSING SYSTEMS, 20, 397-402 (2014). (DOI: 10.1007/s00542-013-1917-6) (abstract)
Tailoring properties of graphene with vacancies, AV Pokropivny and YX Ni and Y Chalopin and YM Solonin and S Volz, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 251, 555-558 (2014). (DOI: 10.1002/pssb.201300301) (abstract)
Thermodynamic interpretation of reactive processes in Ni-Al nanolayers from atomistic simulations, L Sandoval and GH Campbell and J Marian, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 025022 (2014). (DOI: 10.1088/0965-0393/22/2/025022) (abstract)
Twinning disconnections and basal-prismatic twin boundary in magnesium, A Ostapovets and R Groger, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 025015 (2014). (DOI: 10.1088/0965-0393/22/2/025015) (abstract)
Study of temperature dependence of thermal conductivity in cross-linked epoxies using molecular dynamics simulations with long range interactions, A Kumar and V Sundararaghavan and AR Browning, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 025013 (2014). (DOI: 10.1088/0965-0393/22/2/025013) (abstract)
Modelling 100 and 010 screw dislocations in MgSiO3 perovskite based on the Peierls-Nabarro-Galerkin model, K Gouriet and P Carrez and P Cordier, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 025020 (2014). (DOI: 10.1088/0965-0393/22/2/025020) (abstract)
Modeling of slow time-scale behavior of fast molecular dynamic systems, LK Tan and A Acharya and K Dayal, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 64, 24-43 (2014). (DOI: 10.1016/j.jmps.2013.10.013) (abstract)
Molecular Dynamics Simulation of Thermodynamic Properties in Uranium Dioxide, XY Wang and B Wu and F Gao and X Li and X Sun and MA Khaleel and AV Akinlalu and L Liu, NUCLEAR SCIENCE AND ENGINEERING, 176, 360-369 (2014). (DOI: 10.13182/NSE13-14) (abstract)
A Multiscale Code for Flexible Hybrid Simulations Using ASE Framework, L Leukkunen and T Verho and O Lopez-Acevedo, COMPUTING IN SCIENCE & ENGINEERING, 16, 54-62 (2014). (DOI: 10.1109/MCSE.2013.51) (abstract)
Hydrogenation-Assisted Graphene Origami and Its Application in Programmable Molecular Mass Uptake, Storage, and Release, SZ Zhu and T Li, ACS NANO, 8, 2864-2872 (2014). (DOI: 10.1021/nn500025t) (abstract)
Self-Organized Platinum Nanoparticles on Freestanding Graphene, PF Xu and L Dong and M Neek-Amal and ML Ackerman and JH Yu and SD Barber and JK Schoelz and DJ Qi and FF Xu and PM Thibado and FM Peeters, ACS NANO, 8, 2697-2703 (2014). (DOI: 10.1021/nn406394f) (abstract)
Kinetic Monte Carlo simulation of electrodeposition using the embedded- atom method, T Treeratanaphitak and MD Pritzker and NM Abukhdeir, ELECTROCHIMICA ACTA, 121, 407-414 (2014). (DOI: 10.1016/j.electacta.2013.12.166) (abstract)
STUDY OF MOLECULAR DYNAMICS COLLISION CASCADES IN 1000 RANDOM DIRECTIONS IN CRYSTAL Fe(90%)Cr(10%) IN THE ENERGY RANGE 0.1 TO 5 KeV, M Warrier and MC Valsakumar, FUSION SCIENCE AND TECHNOLOGY, 65, 229-234 (2014). (DOI: 10.13182/FST13-657) (abstract)
MOLECULAR DYNAMICS SIMULATION OF HELIUM CLUSTER FORMATION IN FERROUS- CHROMIUM ALLOY, A Abhishek and M Warrier and ER Kumar, FUSION SCIENCE AND TECHNOLOGY, 65, 222-228 (2014). (DOI: 10.13182/FST13-655) (abstract)
Mechanical properties of self-irradiated single-crystal copper, WN Li and JM Xue and JX Wang and HL Duan, CHINESE PHYSICS B, 23, 036101 (2014). (DOI: 10.1088/1674-1056/23/3/036101) (abstract)
Influence of a Strain Rate and Temperature on the Crack Tip Stress and Microstructure Evolution of Monocrystalline Nickel: A Molecular Dynamics Simulation, WP Wu and ZZ Yao, STRENGTH OF MATERIALS, 46, 164-171 (2014). (DOI: 10.1007/s11223-014-9531-0) (abstract)
Orientation, Size, and Temperature Dependent Ductile Brittle Transition in NiAl Nanowire under Tensile Loading - A Molecular Dynamics Study, VK Sutrakar and ACR Pillai and DR Mahapatra, DEFENCE SCIENCE JOURNAL, 64, 179-185 (2014). (DOI: 10.14429/dsj.64.4310) (abstract)
Water Organization and Dynamics on Mineral Surfaces Interrogated by Graph Theoretical Analyses of Intermolecular Chemical Networks, A Ozkanlar and MP Kelley and AE Clark, MINERALS, 4, 118-129 (2014). (DOI: 10.3390/min4010118) (abstract)
Cross-nucleation between clathrate hydrate polymorphs: Assessing the role of stability, growth rate, and structure matching, AH Nguyen and V Molinero, JOURNAL OF CHEMICAL PHYSICS, 140, 084506 (2014). (DOI: 10.1063/1.4866143) (abstract)
Atomic scale calculations of tungsten surface binding energy and beryllium-induced tungsten sputtering, X Yang and A Hassanein, APPLIED SURFACE SCIENCE, 293, 187-190 (2014). (DOI: 10.1016/j.apsusc.2013.12.129) (abstract)
Understanding the brittleness of metallic glasses through dynamic clusters, WD Liu and HH Ruan and LC Zhang, JOURNAL OF MATERIALS RESEARCH, 29, 561-568 (2014). (DOI: 10.1557/jmr.2014.11) (abstract)
First-Principles Study of the Interaction between NO and Large Carbonaceous Clusters Modeling the Soot Surface, C Garcia-Fernandez and S Picaud and MT Rayez and JC Rayez and J Rubayo-Soneira, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 1443-1450 (2014). (DOI: 10.1021/jp412217q) (abstract)
Development of a ReaxFF Reactive Force Field for Ammonium Nitrate and Application to Shock Compression and Thermal Decomposition, TR Shan and ACT van Duin and AP Thompson, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 1469-1478 (2014). (DOI: 10.1021/jp408397n) (abstract)
Melting of Partially Fluorinated Graphene: From Detachment of Fluorine Atoms to Large Defects and Random Coils, SK Singh and S Costamagna and M Neek-Amal and FM Peeters, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 4460-4464 (2014). (DOI: 10.1021/jp4109333) (abstract)
Strained Ionic Interfaces: Effect on Oxygen Diffusivity from Atomistic Simulations, DS Aidhy and YW Zhang and WJ Weber, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 4207-4212 (2014). (DOI: 10.1021/jp411277q) (abstract)
Thermal conductivity of silicene calculated using an optimized Stillinger-Weber potential, XL Zhang and H Xie and M Hu and H Bao and SY Yue and GZ Qin and G Su, PHYSICAL REVIEW B, 89, 054310 (2014). (DOI: 10.1103/PhysRevB.89.054310) (abstract)
Heterogeneous Nucleation of Ice on Carbon Surfaces, L Lupi and A Hudait and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 3156-3164 (2014). (DOI: 10.1021/ja411507a) (abstract)
Five Orders of Magnitude Reduction in Energy Coupling across Corrugated Graphene/Substrate Interfaces, XD Tang and S Xu and JC Zhang and XW Wang, ACS APPLIED MATERIALS & INTERFACES, 6, 2809-2818 (2014). (DOI: 10.1021/am405388a) (abstract)
Thermal boundary conductance across rough interfaces probed by molecular dynamics, S Merabia and K Termentzidis, PHYSICAL REVIEW B, 89, 054309 (2014). (DOI: 10.1103/PhysRevB.89.054309) (abstract)
Highly mobile vortex structures inside polar twin boundaries in SrTiO3, T Zykova-Timan and EKH Salje, APPLIED PHYSICS LETTERS, 104, 082907 (2014). (DOI: 10.1063/1.4866859) (abstract)
Phonon mean free path of graphite along the c-axis, ZY Wei and JK Yang and WY Chen and KD Bi and DY Li and YF Chen, APPLIED PHYSICS LETTERS, 104, 081903 (2014). (DOI: 10.1063/1.4866416) (abstract)
Nanoconfined water under electric field at constant chemical potential undergoes electrostriction, D Vanzo and D Bratko and A Luzar, JOURNAL OF CHEMICAL PHYSICS, 140, 074710 (2014). (DOI: 10.1063/1.4865126) (abstract)
Properties of liquid clusters in large-scale molecular dynamics nucleation simulations, R Angelil and J Diemand and KK Tanaka and H Tanaka, JOURNAL OF CHEMICAL PHYSICS, 140, 074303 (2014). (DOI: 10.1063/1.4865256) (abstract)
Microstructure effects on shock-induced surface jetting, B Li and FP Zhao and HA Wu and SN Luo, JOURNAL OF APPLIED PHYSICS, 115, 073504 (2014). (DOI: 10.1063/1.4865798) (abstract)
Virtual Synthesis of Thermally Cross-Linked Copolymers from a Novel Implementation of Polymatic, LJ Abbott and JE Hughes and CM Colina, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 1916-1924 (2014). (DOI: 10.1021/jp409664d) (abstract)
Charge Dissociation at Interfaces between Discotic Liquid Crystals: The Surprising Role of Column Mismatch, J Ide and R Mereau and L Ducasse and F Castet and H Bock and Y Olivier and J Cornil and D Beljonne and G D'Avino and OM Roscioni and L Muccioli and C Zannoni, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 2911-2920 (2014). (DOI: 10.1021/ja4114769) (abstract)
Molecular Dynamics Simulations on the Frictional Behavior of a Perfluoropolyether Film Sandwiched between Diamond-like-Carbon Coatings, L Dai and V Sorkin and ZD Sha and QX Pei and PS Branicio and YW Zhang, LANGMUIR, 30, 1573-1579 (2014). (DOI: 10.1021/la404680v) (abstract)
Self-Assembly of Nanorod/Nanoparticle Mixtures in Polymer Brushes, D Zhang and YK Jin and J Cheng and YW Jiang and LL He and LX Zhang, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 52, 299-309 (2014). (DOI: 10.1002/polb.23415) (abstract)
New Faster CHARMM Molecular Dynamics Engine, AP Hynninen and MF Crowley, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 406-413 (2014). (DOI: 10.1002/jcc.23501) (abstract)
On the interfacial characteristics of polyethylene/single-walled carbon nanotubes using molecular dynamics simulations, S Rouhi and Y Alizadeh and R Ansari, APPLIED SURFACE SCIENCE, 292, 958-970 (2014). (DOI: 10.1016/j.apsusc.2013.12.087) (abstract)
Molecular dynamics simulation of the effect of dopant distribution homogeneity on the oxide ion conductivity of Ba-doped LaInO3, MY Yoon and KJ Hwang and DS Byeon and HJ Hwang and SM Jeong, JOURNAL OF POWER SOURCES, 248, 1085-1089 (2014). (DOI: 10.1016/j.jpowsour.2013.10.054) (abstract)
Anisotropic shock response of titanium: Reorientation and transformation mechanisms, HX Zong and T Lookman and XD Ding and SN Luo and J Sun, ACTA MATERIALIA, 65, 10-18 (2014). (DOI: 10.1016/j.actamat.2013.11.047) (abstract)
The effect of temperature on primary defect formation in Ni-Fe alloy, CB Wang and W Zhang and CL Ren and P Huai and ZY Zhu, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 321, 49-53 (2014). (DOI: 10.1016/j.nimb.2013.12.021) (abstract)
Molecular dynamics simulation of displacement cascades in U-Mo alloys, XF Tian and HX Xiao and R Tang and CH Lu, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 321, 24-29 (2014). (DOI: 10.1016/j.nimb.2013.12.013) (abstract)
A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems, MH Factorovich and V Molinero and DA Scherlis, JOURNAL OF CHEMICAL PHYSICS, 140, 064111 (2014). (DOI: 10.1063/1.4865137) (abstract)
Efficient and accurate simulation of dynamic dielectric objects, K Barros and D Sinkovits and E Luijten, JOURNAL OF CHEMICAL PHYSICS, 140, 064903 (2014). (DOI: 10.1063/1.4863451) (abstract)
Parallel laser fabrication of film-embedded microstructures using reusable functionalized template, B Kang and SKD Nath and HC Kim and SG Kim, JOURNAL OF APPLIED PHYSICS, 115, 063103 (2014). (DOI: 10.1063/1.4865272) (abstract)
Chirality dependent elastic properties of single-walled boron nitride nanotubes under uniaxial and torsional loading, NMA Krishnan and D Ghosh, JOURNAL OF APPLIED PHYSICS, 115, 064303 (2014). (DOI: 10.1063/1.4864781) (abstract)
Characterizing phonon thermal conduction in polycrystalline graphene, YL Wang and ZG Song and ZP Xu, JOURNAL OF MATERIALS RESEARCH, 29, 362-372 (2014). (DOI: 10.1557/jmr.2013.380) (abstract)
The Role of the Cation in the Solvation of Cellulose by Imidazolium- Based Ionic Liquids, BD Rabideau and A Agarwal and AE Ismail, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 1621-1629 (2014). (DOI: 10.1021/jp4115755) (abstract)
A Force Field for Describing the Polyvinylpyrrolidone-Mediated Solution-Phase Synthesis of Shape-Selective Ag Nanoparticles, Y Zhou and WA Saidi and KA Fichthorn, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 3366-3374 (2014). (DOI: 10.1021/jp412098n) (abstract)
Nanofluidic transport inside carbon nanotubes, AM Kheirabadi and A Moosavi and AM Akbarzadeh, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 065304 (2014). (DOI: 10.1088/0022-3727/47/6/065304) (abstract)
Local fivefold symmetry in liquid and undercooled Ni probed by x-ray absorption spectroscopy and computer simulations, A Di Cicco and F Iesari and S De Panfilis and M Celino and S Giusepponi and A Filipponi, PHYSICAL REVIEW B, 89, 060102 (2014). (DOI: 10.1103/PhysRevB.89.060102) (abstract)
Lattice Thermal Conductivity of Si1-xGex Nanocomposites, C Melis and L Colombo, PHYSICAL REVIEW LETTERS, 112, 065901 (2014). (DOI: 10.1103/PhysRevLett.112.065901) (abstract)
A journey from order to disorder - Atom by atom transformation from graphene to a 2D carbon glass, FR Eder and J Kotakoski and U Kaiser and JC Meyer, SCIENTIFIC REPORTS, 4, 4060 (2014). (DOI: 10.1038/srep04060) (abstract)
Wetting of Macromolecules: From Linear Chain to Soft Colloid-Like Behavior, E Glynos and A Chremos and B Frieberg and G Sakellariou and PF Green, MACROMOLECULES, 47, 1137-1143 (2014). (DOI: 10.1021/ma4024119) (abstract)
Enhanced Polymeric Dielectrics through Incorporation of Hydroxyl Groups, M Misra and M Agarwal and DW Sinkovits and SK Kumar and CC Wang and G Pilania and R Ramprasad and RA Weiss and XP Yuan and TCM Chung, MACROMOLECULES, 47, 1122-1129 (2014). (DOI: 10.1021/ma402220j) (abstract)
Self-Assembly of Collagen on Flat Surfaces: The Interplay of Collagen- Collagen and Collagen-Substrate Interactions, B Narayanan and GH Gilmer and JH Tao and JJ De Yoreo and CV Ciobanu, LANGMUIR, 30, 1343-1350 (2014). (DOI: 10.1021/la4043364) (abstract)
Molecular dynamics simulations of shock-compressed single-crystal silicon, G Mogni and A Higginbotham and K Gaal-Nagy and N Park and JS Wark, PHYSICAL REVIEW B, 89, 064104 (2014). (DOI: 10.1103/PhysRevB.89.064104) (abstract)
Grain coarsening in nanocrystalline copper with very small grain size during tensile deformation, K Zhou and B Liu and YJ Yao and K Zhong, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 595, 118-123 (2014). (DOI: 10.1016/j.msea.2013.11.092) (abstract)
Effects of sub-T-g annealing on Cu64.5Zr35.5 glasses: A molecular dynamics study, F Zhang and MI Mendelev and Y Zhang and CZ Wang and MJ Kramer and KM Ho, APPLIED PHYSICS LETTERS, 104, 061905 (2014). (DOI: 10.1063/1.4864652) (abstract)
Flory-Huggins parameter chi, from binary mixtures of Lennard-Jones particles to block copolymer melts, A Chremos and A Nikoubashman and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 140, 054909 (2014). (DOI: 10.1063/1.4863331) (abstract)
Molecular dynamics investigation of plastic deformation mechanism in bulk nanotwinned copper with embedded cracks, HW Zhang and YF Fu and YG Zheng and HF Ye, PHYSICS LETTERS A, 378, 736-740 (2014). (DOI: 10.1016/j.physleta.2013.12.038) (abstract)
Anomalous composition-dependent dynamics of nanoconfined water in the interlayer of disordered calcium-silicates, MJA Qomi and M Bauchy and FJ Ulm and RJM Pellenq, JOURNAL OF CHEMICAL PHYSICS, 140, 054515 (2014). (DOI: 10.1063/1.4864118) (abstract)
Hydrogen-bonded aggregates in precise acid copolymers, CA Lueth and DS Bolintineanu and MJ Stevens and AL Frischknecht, JOURNAL OF CHEMICAL PHYSICS, 140, 054902 (2014). (DOI: 10.1063/1.4863326) (abstract)
Grain boundary orientation effects on deformation of Ta bicrystal nanopillars under high strain-rate compression, L Wang and F Zhao and FP Zhao and Y Cai and Q An and SN Luo, JOURNAL OF APPLIED PHYSICS, 115, 053528 (2014). (DOI: 10.1063/1.4864427) (abstract)
Shock-induced plasticity and the Hugoniot elastic limit in copper nano films and rods, D Seif and G Po and R Crum and V Gupta and NM Ghoniem, JOURNAL OF APPLIED PHYSICS, 115, 054301 (2014). (DOI: 10.1063/1.4863720) (abstract)
Parametrization of the Stillinger-Weber potential for Si/N/H system and its application to simulations of silicon nitride film deposition with SiH4/NH3, XD Deng and YX Song and JC Li and YK Pu, JOURNAL OF APPLIED PHYSICS, 115, 054902 (2014). (DOI: 10.1063/1.4863841) (abstract)
Enhancement of interfacial thermal transport by carbon nanotube- graphene junction, H Bao and C Shao and SR Luo and M Hu, JOURNAL OF APPLIED PHYSICS, 115, 053524 (2014). (DOI: 10.1063/1.4864221) (abstract)
Lonsdaleite Films with Nanometer Thickness, AG Kvashnin and PB Sorokin, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 541-548 (2014). (DOI: 10.1021/jz402528q) (abstract)
Coupled Thermal and Electromagnetic Induced Decomposition in the Molecular Explosive alpha HMX; A Reactive Molecular Dynamics Study, MA Wood and ACT van Duin and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 885-895 (2014). (DOI: 10.1021/jp406248m) (abstract)
ReaxFF Study of the Oxidation of Lignin Model Compounds for the Most Common Linkages in Softwood in View of Carbon Fiber Production, A Beste, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 803-814 (2014). (DOI: 10.1021/jp410454q) (abstract)
Atomistic amorphous/crystalline interface modelling for superlattices and core/shell nanowires, A France-Lanord and E Blandre and T Albaret and S Merabia and D Lacroix and K Termentzidis, JOURNAL OF PHYSICS- CONDENSED MATTER, 26, 055011 (2014). (DOI: 10.1088/0953-8984/26/5/055011) (abstract)
Molecular Simulation of Carbon Dioxide, Brine, and Clay Mineral Interactions and Determination of Contact Angles, CM Tenney and RT Cygan, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 48, 2035-2042 (2014). (DOI: 10.1021/es404075k) (abstract)
Dewetting Properties of Metallic Liquid Film on Nanopillared Graphene, XY Li and YZ He and Y Wang and JC Dong and H Li, SCIENTIFIC REPORTS, 4, 3938 (2014). (DOI: 10.1038/srep03938) (abstract)
Molecular-dynamics study of the alpha <-> gamma phase transition in Fe-C, BJ Wang and E Sak-Saracino and N Gunkelmann and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 82, 399-404 (2014). (DOI: 10.1016/j.commatsci.2013.09.069) (abstract)
Size-dependent surface energy density of typically fcc metallic nanomaterials, C Zhang and Y Yao and SH Chen, COMPUTATIONAL MATERIALS SCIENCE, 82, 372-377 (2014). (DOI: 10.1016/j.commatsci.2013.10.015) (abstract)
Strain in the mesoscale kinetic Monte Carlo model for sintering, R Bjork and HL Frandsen and V Tikare and E Olevsky and N Pryds, COMPUTATIONAL MATERIALS SCIENCE, 82, 293-297 (2014). (DOI: 10.1016/j.commatsci.2013.09.051) (abstract)
Lattice thermal conductivity in bulk and nanosheet NaxCoO2, DO Demchenko and DB Ameen, COMPUTATIONAL MATERIALS SCIENCE, 82, 219-225 (2014). (DOI: 10.1016/j.commatsci.2013.09.049) (abstract)
Phase transformations of mono-crystal silicon induced by two-body and three-body abrasion in nanoscale, JP Sun and L Fang and J Han and Y Han and HW Chen and K Sun, COMPUTATIONAL MATERIALS SCIENCE, 82, 140-150 (2014). (DOI: 10.1016/j.commatsci.2013.09.055) (abstract)
Mechanical properties of silicene, RE Roman and SW Cranford, COMPUTATIONAL MATERIALS SCIENCE, 82, 50-55 (2014). (DOI: 10.1016/j.commatsci.2013.09.030) (abstract)
Thermal Conductivity of Graphene Nanoribbons with Regular Isotopic Modification, CY Li and L Miao and XJ Tan and MD Han and JJ Jiang, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11, 348-352 (2014). (DOI: 10.1166/jctn.2014.3359) (abstract)
An anomalous wave-like kinetic energy transport in graphene nanoribbons at high heat flux, K Zheng and LY Wang and SY Bai and J Yu and ZN Tang and ZX Huang, PHYSICA B-CONDENSED MATTER, 434, 64-68 (2014). (DOI: 10.1016/j.physb.2013.10.050) (abstract)
First-principles molecular dynamics modeling of the LiCl-KCl molten salt system, A Bengtson and HO Nam and S Saha and R Sakidja and D Morgan, COMPUTATIONAL MATERIALS SCIENCE, 83, 362-370 (2014). (DOI: 10.1016/j.commatsci.2013.10.043) (abstract)
Investigations on the deformation mechanisms of single-crystalline Cu nanowires under bending and torsion, X Tian and JZ Cui and CB Zhang and ZD Ma and R Wan and Q Zhang, COMPUTATIONAL MATERIALS SCIENCE, 83, 250-254 (2014). (DOI: 10.1016/j.commatsci.2013.11.001) (abstract)
Studying the rotation induced super-lattices on graphite using a type- criterion potential based molecular dynamics method, YL Liu and GH Zhou and LL He and HQ Ye, COMPUTATIONAL MATERIALS SCIENCE, 83, 39-44 (2014). (DOI: 10.1016/j.commatsci.2013.11.014) (abstract)
The fracture behaviors of carbon nanotube and nanoscroll reinforced silicon matrix composites, H Chen and SH Chen, CARBON, 67, 344-351 (2014). (DOI: 10.1016/j.carbon.2013.10.004) (abstract)
Scalable enhancement of graphene oxide properties by thermally driven phase transformation, PV Kumar and NM Bardhan and S Tongay and JQ Wu and AM Belcher and JC Grossman, NATURE CHEMISTRY, 6, 151-158 (2014). (DOI: 10.1038/NCHEM.1820) (abstract)
Strain Engineering of Kapitza Resistance in Few-Layer Graphene, J Chen and JH Walther and P Koumoutsakos, NANO LETTERS, 14, 819-825 (2014). (DOI: 10.1021/nl404182k) (abstract)
Phonon Lateral Confinement Enables Thermal Rectification in Asymmetric Single-Material Nanostructures, Y Wang and A Vallabhaneni and JN Hu and B Qiu and YP Chen and XL Ruan, NANO LETTERS, 14, 592-596 (2014). (DOI: 10.1021/nl403773f) (abstract)
Age- and diabetes-related nonenzymatic crosslinks in collagen fibrils: Candidate amino acids involved in Advanced Glycation End-products, A Gautieri and A Redaelli and MJ Buehler and S Vesentini, MATRIX BIOLOGY, 34, 89-95 (2014). (DOI: 10.1016/j.matbio.2013.09.004) (abstract)
Tunable Mechanical Behavior of Carbon Nanoscroll Crystals Under Uniaxial Lateral Compression, XH Shi and QF Yin and NM Pugno and HJ Gao, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 81, 021014 (2014). (DOI: 10.1115/1.4024418) (abstract)
Plastic activity in nanoscratch molecular dynamics simulations of pure aluminium, T Junge and JF Molinari, INTERNATIONAL JOURNAL OF PLASTICITY, 53, 90-106 (2014). (DOI: 10.1016/j.ijplas.2013.07.005) (abstract)
Temporal variation of contact networks in granular materials, KJ Hanley and X Huang and C O'Sullivan and FCY Kwok, GRANULAR MATTER, 16, 41-54 (2014). (DOI: 10.1007/s10035-013-0470-4) (abstract)
PLUMED 2: New feathers for an old bird, GA Tribello and M Bonomi and D Branduardi and C Camilloni and G Bussi, COMPUTER PHYSICS COMMUNICATIONS, 185, 604-613 (2014). (DOI: 10.1016/j.cpc.2013.09.018) (abstract)
Mixed-pattern cracking in silica during stress corrosion: A reactive molecular dynamics simulation, YA Zhang and JY Tao and X Chen and B Liu, COMPUTATIONAL MATERIALS SCIENCE, 82, 237-243 (2014). (DOI: 10.1016/j.commatsci.2013.09.045) (abstract)
Crack propagation behaviors at Cu/SiC interface by molecular dynamics simulation, ZY Yang and YG Zhou and T Wang and Q Liu and ZX Lu, COMPUTATIONAL MATERIALS SCIENCE, 82, 17-25 (2014). (DOI: 10.1016/j.commatsci.2013.09.029) (abstract)
Tensile deformation properties of single crystal copper with nanotwins, K Chen and SQ Shi and J Lu, COMPUTATIONAL MATERIALS SCIENCE, 83, 269-276 (2014). (DOI: 10.1016/j.commatsci.2013.10.040) (abstract)
Molecular dynamics simulations of the effect of the volume fraction on unidirectional polyimide-carbon nanotube nanocomposites, Q Jiang and SS Tallury and YP Qiu and MA Pasquinelli, CARBON, 67, 440-448 (2014). (DOI: 10.1016/j.carbon.2013.10.016) (abstract)
Size-dependent melting of polycyclic aromatic hydrocarbon nano- clusters: A molecular dynamics study, DP Chen and TS Totton and JWJ Akroyd and S Mosbach and M Kraft, CARBON, 67, 79-91 (2014). (DOI: 10.1016/j.carbon.2013.09.058) (abstract)
Understanding the Microscopic Origin of the Very High Charge Mobility in PBTTT: Tolerance of Thermal Disorder, T Liu and A Troisi, ADVANCED FUNCTIONAL MATERIALS, 24, 925-933 (2014). (DOI: 10.1002/adfm.201302069) (abstract)
Application of the G-JF discrete-time thermostat for fast and accurate molecular simulations, N Gronbech-Jensen and NR Hayre and O Farago, COMPUTER PHYSICS COMMUNICATIONS, 185, 524-527 (2014). (DOI: 10.1016/j.cpc.2013.10.006) (abstract)
Dynamical simulations of displacement cascades near symmetrical tilt grain boundaries in UO2, XF Tian and T Gao and HX Xiao and CH Lu, INDIAN JOURNAL OF PHYSICS, 88, 137-143 (2014). (DOI: 10.1007/s12648-013-0400-7) (abstract)
Reactive Molecular Dynamics Simulations of Carbon-Containing Clusters Formation during Pyrolysis of TNT, H Liu and X Dong and YH He, ACTA PHYSICO-CHIMICA SINICA, 30, 232-240 (2014). (DOI: 10.3866/PKU.WHXB201312101) (abstract)
Computational design of tetrahedral silsesquioxane-based porous frameworks with diamond-like structure as hydrogen storage materials, XD Li and H Zhang and Y Miyamoto and YJ Tang and CY Wang, STRUCTURAL CHEMISTRY, 25, 177-185 (2014). (DOI: 10.1007/s11224-013-0267-4) (abstract)
Coupled continuum and discrete analysis of random heterogeneous materials: Elasticity and fracture, LS Dimas and T Giesa and MJ Buehler, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 63, 481-490 (2014). (DOI: 10.1016/j.jmps.2013.07.006) (abstract)
Plane wave propagation in 2D and 3D monodisperse periodic granular media, M Manjunath and AP Awasthi and PH Geubelle, GRANULAR MATTER, 16, 141-150 (2014). (DOI: 10.1007/s10035-013-0475-z) (abstract)
Role of flying buttresses in the jamming of granular matter through multiple rectangular outlets, S Mondal and MM Sharma, GRANULAR MATTER, 16, 125-132 (2014). (DOI: 10.1007/s10035-013-0461-5) (abstract)
Molecular dynamics simulation on double-elastic deformation of zigzag graphene nanoribbons at low temperature, YJ Sun and YH Huang and F Ma and DY Ma and TW Hu and KW Xu, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 180, 1-6 (2014). (DOI: 10.1016/j.mseb.2013.10.004) (abstract)
Overview of continuum and particle dynamics methods for mechanical modeling of contractional geologic structures, GG Gray and JK Morgan and PF Sanz, JOURNAL OF STRUCTURAL GEOLOGY, 59, 19-36 (2014). (DOI: 10.1016/j.jsg.2013.11.009) (abstract)
Thermal Gradients on Graphene to Drive Nanoflake Motion, M Becton and XQ Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 722-730 (2014). (DOI: 10.1021/ct400963d) (abstract)
A Computational and Experimental Study of the Heat Transfer Properties of Nine Different Ionic Liquids, CM Tenney and M Massel and JM Mayes and M Sen and JF Brennecke and EJ Maginn, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 59, 391-399 (2014). (DOI: 10.1021/je400858t) (abstract)
Effect of loading direction on grain boundary failure under shock loading, SJ Fensin and JP Escobedo-Diaz and C Brandl and EK Cerreta and GT Gray and TC Germann and SM Valone, ACTA MATERIALIA, 64, 113-122 (2014). (DOI: 10.1016/j.actamat.2013.11.026) (abstract)
Evidence of active regions for ion transport in lithium silicate glasses using the isoconfigurational ensemble. Part II, C Balbuena and MA Frechero and RA Montani, SOLID STATE IONICS, 255, 135-139 (2014). (DOI: 10.1016/j.ssi.2013.12.011) (abstract)
Thermal rectification of a single-wall carbon nanotube: A molecular dynamics study, A Saeedi and FY Akizi and S Khademsadr and ME Foulaadvand, SOLID STATE COMMUNICATIONS, 179, 54-58 (2014). (DOI: 10.1016/j.ssc.2013.10.026) (abstract)
Asymmetry of radiation damage properties in Al-Ti nanolayers, W Setyawan and M Gerboth and B Yao and CH Henager and A Devaraj and VRSR Vemuri and S Thevuthasan and V Shutthanandan, JOURNAL OF NUCLEAR MATERIALS, 445, 261-271 (2014). (DOI: 10.1016/j.jnucmat.2013.11.012) (abstract)
Effect of alloying elements on the properties of Zr and the Zr-H system, M Christensen and W Wolf and CM Freeman and E Wimmer and RB Adamson and L Hallstadius and PE Cantonwine and EV Mader, JOURNAL OF NUCLEAR MATERIALS, 445, 241-250 (2014). (DOI: 10.1016/j.jnucmat.2013.10.040) (abstract)
The evolution mechanism of the dislocation loops in irradiated lanthanum doped cerium oxide, YB Miao and D Aidhy and WY Chen and K Mo and A Oaks and D Wolf and JF Stubbins, JOURNAL OF NUCLEAR MATERIALS, 445, 209-217 (2014). (DOI: 10.1016/j.jnucmat.2013.11.015) (abstract)
Flattening of Dendrimers from Solutions onto Charged Surfaces, PM Welch and CF Welch and NJ Henson, ACS MACRO LETTERS, 3, 180-184 (2014). (DOI: 10.1021/mz400524c) (abstract)
Effective interaction between small unilamellar vesicles as probed by coarse-grained molecular dynamics simulations, W Shinoda and ML Klein, PURE AND APPLIED CHEMISTRY, 86, 215-222 (2014). (DOI: 10.1515/pac-2014-5023) (abstract)
Promoting the assembly of carbon onions: An atomistic approach, B Adhikari and B Muthuraman and C Mathioudakis and M Fyta, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 211, 277-287 (2014). (DOI: 10.1002/pssa.201330082) (abstract)
CONTINUUM SHELL MODEL FOR BUCKLING OF ARMCHAIR CARBON NANOTUBES UNDER COMPRESSION OR TORSION, ANR Chowdhury and CM Wang and SJA Koh, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 6, 1450006 (2014). (DOI: 10.1142/S1758825114500069) (abstract)
MDSLB: A new static load balancing method for parallel molecular dynamics simulations, YL Wu and XH Xu and XJ Yang and S Zou and XG Ren, CHINESE PHYSICS B, 23, 028903 (2014). (DOI: 10.1088/1674-1056/23/2/028903) (abstract)
Extensive Energy Landscape Sampling of Nanotube End-Caps Reveals No Chiral-Angle Bias for Their Nucleation, ES Penev and VI Artyukhov and BI Yakobson, ACS NANO, 8, 1899-1906 (2014). (DOI: 10.1021/nn406462e) (abstract)
Quantitative Chemistry and the Discrete Geometry of Conformal Atom-Thin Crystals, AAP Sanjuan and M Mehboudi and EO Harriss and H Terrones and S Barraza-Lopez, ACS NANO, 8, 1136-1146 (2014). (DOI: 10.1021/nn406532z) (abstract)
Computational study of the morphology and mechanical properties of dilute ABC triblock copolymers, TL Chantawansri and YR Sliozberg, KOREA-AUSTRALIA RHEOLOGY JOURNAL, 26, 49-61 (2014). (DOI: 10.1007/s13367-014-0006-4) (abstract)
An Efficient and Extensible Format, Library, and API for Binary Trajectory Data from Molecular Simulations, M Lundborg and R Apostolov and D Spangberg and A Gardenas and D van der Spoel and E Lindahl, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 260-269 (2014). (DOI: 10.1002/jcc.23495) (abstract)
An atomistic investigation on the mechanism of machining nanostructures when using single tip and multi-tip diamond tools, Z Tong and YC Liang and XQ Jiang and XC Luo, APPLIED SURFACE SCIENCE, 290, 458-465 (2014). (DOI: 10.1016/j.apsusc.2013.11.113) (abstract)
Noncovalent Interaction with Graphene Oxide: The Crucial Role of Oxidative Debris, VR Coluci and DST Martinez and JG Honorio and AF de Faria and DA Morales and MS Skaf and OL Alves and GA Umbuzeiro, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 2187-2193 (2014). (DOI: 10.1021/jp409501g) (abstract)
Assessing the Effects of Crowding, Pore Size, and Interactions on Electro-Osmotic Drag Coefficients, LC Jacobson and XM Ren and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 2093-2103 (2014). (DOI: 10.1021/jp410910r) (abstract)
Unexpected High-Temperature Stability of beta-Zn4Sb3 Opens the Door to Enhanced Thermoelectric Performance, JP Lin and XD Li and GJ Qiao and Z Wang and J Carrete and Y Ren and LZ Ma and YJ Fei and BF Yang and L Lei and J Li, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 1497-1504 (2014). (DOI: 10.1021/ja410605f) (abstract)
Thermal Transport in Graphene Oxide - From Ballistic Extreme to Amorphous Limit, X Mu and XF Wu and T Zhang and DB Go and TF Luo, SCIENTIFIC REPORTS, 4 (2014). (DOI: 10.1038/srep03909) (abstract)
Order and Phase Behavior of Thin Film of Diblock Copolymer-Selective Nanoparticle Mixtures: A Molecular Dynamics Simulation Study, LS Shagolsem and JU Sommer, MACROMOLECULES, 47, 830-839 (2014). (DOI: 10.1021/ma402184w) (abstract)
Diffusivity anomaly in modified Stillinger-Weber liquids, S Sengupta and VV Vasisht and S Sastry, JOURNAL OF CHEMICAL PHYSICS, 140, 044503 (2014). (DOI: 10.1063/1.4862146) (abstract)
Rotational defects in cyclotrimethylene trinitramine (RDX) crystals, A Pal and RC Picu, JOURNAL OF CHEMICAL PHYSICS, 140, 044512 (2014). (DOI: 10.1063/1.4862997) (abstract)
Molecular dynamics simulation on rapid boiling of water on a hot copper plate, YJ Mao and YW Zhang, APPLIED THERMAL ENGINEERING, 62, 607-612 (2014). (DOI: 10.1016/j.applthermaleng.2013.10.032) (abstract)
Influences on on the stability of collagen triple-helix, S Schweizer and A Bick and L Subramanian and X Krokidis, FLUID PHASE EQUILIBRIA, 362, 113-117 (2014). (DOI: 10.1016/j.fluid.2013.09.033) (abstract)
Characterization of a Setup to test the Impact of High-Amplitude Pressure Waves on Living Cells, M Schmidt and U Kahlert and J Wessolleck and D Maciaczyk and B Merkt and J Maciaczyk and J Osterholz and G Nikkhah and MO Steinhauser, SCIENTIFIC REPORTS, 4, 3849 (2014). (DOI: 10.1038/srep03849) (abstract)
Dislocations in bilayer graphene, B Butz and C Dolle and F Niekiel and K Weber and D Waldmann and HB Weber and B Meyer and E Spiecker, NATURE, 505, 533-+ (2014). (DOI: 10.1038/nature12780) (abstract)
Viscosity, relaxation time, and dynamics within a model asphalt of larger molecules, DD Li and ML Greenfield, JOURNAL OF CHEMICAL PHYSICS, 140, 034507 (2014). (DOI: 10.1063/1.4848736) (abstract)
Dynamical simulation of electrostatic striped colloidal particles, MC Hagy and R Hernandez, JOURNAL OF CHEMICAL PHYSICS, 140, 034701 (2014). (DOI: 10.1063/1.4859855) (abstract)
Molecular dynamics calculation of rotational diffusion coefficient of a carbon nanotube in fluid, BY Cao and RY Dong, JOURNAL OF CHEMICAL PHYSICS, 140, 034703 (2014). (DOI: 10.1063/1.4861661) (abstract)
Mechanical properties of nanoporous graphene membrane, YL Liu and X Chen, JOURNAL OF APPLIED PHYSICS, 115, 034303 (2014). (DOI: 10.1063/1.4862312) (abstract)
Bridge function of the repulsive Weeks-Chandler-Andersen (WCA) fluid, D Tomazic and F Hoffgaard and SM Kast, CHEMICAL PHYSICS LETTERS, 591, 237-242 (2014). (DOI: 10.1016/j.cplett.2013.11.025) (abstract)
Predicting mechanical response of crosslinked epoxy using ReaxFF, GM Odegard and BD Jensen and S Gowtham and JY Wu and JY He and ZL Zhang, CHEMICAL PHYSICS LETTERS, 591, 175-178 (2014). (DOI: 10.1016/j.cplett.2013.11.036) (abstract)
Uranyl(VI) Complexes in and from Imidazolium Acetate Ionic Liquids: Carbenes versus Acetates?, O Holloczki, INORGANIC CHEMISTRY, 53, 835-846 (2014). (DOI: 10.1021/ic402921b) (abstract)
Thermal conductivity of isotopically controlled silicon nanostructures, H Bracht and S Eon and R Frieling and A Plech and D Issenmann and D Wolf and JL Hansen and AN Larsen and JW Ager and EE Haller, NEW JOURNAL OF PHYSICS, 16, 015021 (2014). (DOI: 10.1088/1367-2630/16/1/015021) (abstract)
One-to-one spatially matched experiment and atomistic simulations of nanometre-scale indentation, DJ Oliver and W Paul and M El Ouali and T Hagedorn and Y Miyahara and Y Qi and PH Grutter, NANOTECHNOLOGY, 25, 025701 (2014). (DOI: 10.1088/0957-4484/25/2/025701) (abstract)
A Combined Theoretical and Experimental Investigation of the Transport Properties of Water in a Perfluorosulfonic Acid Proton Exchange Membrane Doped with the Heteropoly Acids, H3PW12O40 or H4SiW12O40, Y Liu and SV Sambasivarao and JL Horan and Y Yang and CM Maupin and AM Herring, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 854-863 (2014). (DOI: 10.1021/jp4099232) (abstract)
The Tunable Hydrophobic Effect on Electrically Doped Graphene, JHJ Ostrowski and JD Eaves, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 530-536 (2014). (DOI: 10.1021/jp409342n) (abstract)
Role of Intermolecular Interactions in Assemblies of Nanocontainers Composed of Carbon Nanotubes and Magnetic Nanoparticles: A Molecular Dynamics Study, T Panczyk and T Da Ros and G Pastorin and A Jagusiak and J Narkiewicz-Michalek, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 1353-1363 (2014). (DOI: 10.1021/jp410736s) (abstract)
Molecular Dynamics Simulations of Water and Sodium Diffusion in Smectite Interlayer Nanopores as a Function of Pore Size and Temperature, M Holmboe and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 1001-1013 (2014). (DOI: 10.1021/jp408884g) (abstract)
Chloride Enhances Fluoride Mobility in Anion Exchange Membrane/Polycationic Systems, YLS Tse and HN Sarode and GE Lindberg and TA Witten and Y Yang and AM Herring and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 845-853 (2014). (DOI: 10.1021/jp409728a) (abstract)
Grain size effects in the deformation of 0001 textured nanocrystalline Zr, CJ Ruestes and G Bertolino and M Ruda and D Farkas and EM Bringa, SCRIPTA MATERIALIA, 71, 9-12 (2014). (DOI: 10.1016/j.scriptamat.2013.09.010) (abstract)
Enhancing Heterogenous Crystallization Resistance in a Bead-Spring Polymer Model by Modifying Bond Length, ME Mackura and DS Simmons, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 52, 134-140 (2014). (DOI: 10.1002/polb.23398) (abstract)
Parameterizing the Morse potential for coarse-grained modeling of blood plasma, N Zhang and P Zhang and W Kang and D Bluestein and YF Deng, JOURNAL OF COMPUTATIONAL PHYSICS, 257, 726-736 (2014). (DOI: 10.1016/j.jcp.2013.09.040) (abstract)
Accelerating solidification process simulation for large-sized system of liquid metal atoms using GPU with CUDA, J Liang and KL Li and L Shi and RS Liu and J Mei, JOURNAL OF COMPUTATIONAL PHYSICS, 257, 521-535 (2014). (DOI: 10.1016/j.jcp.2013.10.012) (abstract)
The roles of grain boundary dislocations and disclinations in the nucleation of {10(1)over-bar12} twinning, CD Barrett and H El Kadiri, ACTA MATERIALIA, 63, 1-15 (2014). (DOI: 10.1016/j.actamat.2013.09.012) (abstract)
Effects of temperature and strain rate on the mechanical properties of hexagonal boron nitride nanosheets, TW Han and Y Luo and CY Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 025303 (2014). (DOI: 10.1088/0022-3727/47/2/025303) (abstract)
Rotating Phenyl Rings as a Guest-Dependent Switch in Two-Dimensional Metal-Organic Frameworks, CR Murdock and NW McNutt and DJ Keffer and DM Jenkins, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 671-678 (2014). (DOI: 10.1021/ja4088709) (abstract)
Encoding of Memory in Sheared Amorphous Solids, D Fiocco and G Foffi and S Sastry, PHYSICAL REVIEW LETTERS, 112, 025702 (2014). (DOI: 10.1103/PhysRevLett.112.025702) (abstract)
Local Segmental Dynamics and Stresses in Polystyrene-C-60 Mixtures, GG Vogiatzis and DN Theodorou, MACROMOLECULES, 47, 387-404 (2014). (DOI: 10.1021/ma402214r) (abstract)
Structure and Friction of Stearic Acid and Oleic Acid Films Adsorbed on Iron Oxide Surfaces in Squalane, M Doig and CP Warrens and PJ Camp, LANGMUIR, 30, 186-195 (2014). (DOI: 10.1021/la404024v) (abstract)
Multilevel summation for dispersion: A linear-time algorithm for r(-6) potentials, D Tameling and P Springer and P Bientinesi and AE Ismail, JOURNAL OF CHEMICAL PHYSICS, 140, 024105 (2014). (DOI: 10.1063/1.4857735) (abstract)
Molecular dynamics simulations of shock waves in hydroxyl-terminated polybutadiene melts: Mechanical and structural responses, MG Frohlich and TD Sewell and DL Thompson, JOURNAL OF CHEMICAL PHYSICS, 140, 024902 (2014). (DOI: 10.1063/1.4853695) (abstract)
Effects of temperature and strain rate on the mechanical properties of silicene, QX Pei and ZD Sha and YY Zhang and YW Zhang, JOURNAL OF APPLIED PHYSICS, 115, 023519 (2014). (DOI: 10.1063/1.4861736) (abstract)
Computational study of thermal and mechanical properties of nylons and bio-based furan polyamides, IC Yeh and BC Rinderspacher and JW Andzelm and LT Cureton and J La Scala, POLYMER, 55, 166-174 (2014). (DOI: 10.1016/j.polymer.2013.11.009) (abstract)
Breakdown of fast water transport in graphene oxides, N Wei and XS Peng and ZP Xu, PHYSICAL REVIEW E, 89, 012113 (2014). (DOI: 10.1103/PhysRevE.89.012113) (abstract)
On the Electrochemical Deposition and Dissolution of Divalent Metal Ions, LMC Pinto and P Quaino and E Santos and W Schmickler, CHEMPHYSCHEM, 15, 132-138 (2014). (DOI: 10.1002/cphc.201300856) (abstract)
On the characterization of crystallization and ice adhesion on smooth and rough surfaces using molecular dynamics, JK Singh and F Muller- Plathe, APPLIED PHYSICS LETTERS, 104, 021603 (2014). (DOI: 10.1063/1.4862257) (abstract)
Non-planar grain boundary structures in fcc metals and their role in nano-scale deformation mechanisms, L Smith and D Farkas, PHILOSOPHICAL MAGAZINE, 94, 152-173 (2014). (DOI: 10.1080/14786435.2013.850548) (abstract)
Morphology and growth speed of hcp domains during shock-induced phase transition in iron, WW Pang and P Zhang and GC Zhang and AG Xu and XG Zhao, SCIENTIFIC REPORTS, 4, 3628 (2014). (DOI: 10.1038/srep03628) (abstract)
Liquid-liquid phase transition and structure inheritance in carbon films, YZ He and H Li and YY Jiang and XY Li and XF Bian, SCIENTIFIC REPORTS, 4, 3635 (2014). (DOI: 10.1038/srep03635) (abstract)
Tailoring the Resonance of Bilayer Graphene Sheets by Interlayer sp(3) Bonds, HF Zhan and YY Zhang and JM Bell and BC Zhang and YT Gu, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 732-739 (2014). (DOI: 10.1021/jp4109442) (abstract)
Thermal conductivity of Si nanowires with faulted stacking layers, HF Zhan and YY Zhang and JM Bell and YT Gu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47, 015303 (2014). (DOI: 10.1088/0022-3727/47/1/015303) (abstract)
Note: Local thermal conductivities from boundary driven non-equilibrium molecular dynamics simulations, F Bresme and J Armstrong, JOURNAL OF CHEMICAL PHYSICS, 140, 016102 (2014). (DOI: 10.1063/1.4858434) (abstract)
Simulation of a small molecule analogue of a lithium ionomer in an external electric field, SM Waters and JD Mccoy and AL Frischknecht and JR Brown, JOURNAL OF CHEMICAL PHYSICS, 140, 014902 (2014). (DOI: 10.1063/1.4855715) (abstract)
On shock response of nano-void closed/open cell copper material: Non- equilibrium molecular dynamic simulations, A Neogi and N Mitra, JOURNAL OF APPLIED PHYSICS, 115, 013504 (2014). (DOI: 10.1063/1.4861029) (abstract)
Evaluating the effects of loading parameters on single-crystal slip in tantalum using molecular mechanics, C Alleman and S Ghosh and DJ Luscher and CA Bronkhorst, PHILOSOPHICAL MAGAZINE, 94, 92-116 (2014). (DOI: 10.1080/14786435.2013.843795) (abstract)
Stokes-Einstein violation and fragility in calcium aluminosilicate glass formers: a molecular dynamics study, M Bouhadja and N Jakse and A Pasturel, MOLECULAR SIMULATION, 40, 251-259 (2014). (DOI: 10.1080/08927022.2013.840893) (abstract)
Sensitivity of the aggregation behaviour of asphaltenes to molecular weight and structure using molecular dynamics, P Ungerer and D Rigby and B Leblanc and M Yiannourakou, MOLECULAR SIMULATION, 40, 115-122 (2014). (DOI: 10.1080/08927022.2013.850499) (abstract)
Towards optimal packing and diffusion of fullerene molecules in the Pc- PBBA covalent organic framework, BT Koo and P Clancy, MOLECULAR SIMULATION, 40, 58-70 (2014). (DOI: 10.1080/08927022.2013.840896) (abstract)
Efficient parallel CFD-DEM simulations using OpenMP, A Amritkar and S Deb and D Tafti, JOURNAL OF COMPUTATIONAL PHYSICS, 256, 501-519 (2014). (DOI: 10.1016/j.jcp.2013.09.007) (abstract)
Heat conduction in extended X-junctions of single-walled carbon nanotubes, XM Yang and DC Chen and YR Du and AC To, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 75, 123-129 (2014). (DOI: 10.1016/j.jpcs.2013.09.009) (abstract)
Dynamic compression of foam supported plates impacted by high velocity soil, T Liu and HNG Wadley and VS Deshpande, INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 63, 88-105 (2014). (DOI: 10.1016/j.ijimpeng.2013.08.004) (abstract)
The size effect in mechanical properties of finite-sized graphene nanoribbon, YB Chu and T Ragab and C Basaran, COMPUTATIONAL MATERIALS SCIENCE, 81, 269-274 (2014). (DOI: 10.1016/j.commatsci.2013.08.016) (abstract)
The influence of residual stress on incipient plasticity in single- crystal copper thin film under nanoindentation, K Sun and WT Shen and LF Ma, COMPUTATIONAL MATERIALS SCIENCE, 81, 226-232 (2014). (DOI: 10.1016/j.commatsci.2013.08.026) (abstract)
Molecular dynamics simulation of the grain boundary sliding behaviour for Al Sigma 5 (210), KY Cheng and K Tieu and C Lu and X Zheng and HT Zhu, COMPUTATIONAL MATERIALS SCIENCE, 81, 52-57 (2014). (DOI: 10.1016/j.commatsci.2013.05.005) (abstract)
Bending properties of Ag nanowires with pre-existing surface defects, HF Zhan and YT Gu and C Yan and PKDV Yarlagadda, COMPUTATIONAL MATERIALS SCIENCE, 81, 45-51 (2014). (DOI: 10.1016/j.commatsci.2013.05.032) (abstract)
Theory and simulation studies of effective interactions, phase behavior and morphology in polymer nanocomposites, V Ganesan and A Jayaraman, SOFT MATTER, 10, 13-38 (2014). (DOI: 10.1039/c3sm51864g) (abstract)
Copper(II) binding to flexible triethanolamine-core PAMAM dendrimers: a combined experimental/in silico approach, MF Ottaviani and M Cangiotti and A Fattori and C Coppola and P Posocco and E Laurini and XX Liu and C Liu and M Fermeglia and L Peng and S Pricl, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 685-694 (2014). (DOI: 10.1039/c3cp54005g) (abstract)
Orientation dependence of the fracture behavior of graphene, YI Jhon and YM Jhon and GY Yeom and MS Jhon, CARBON, 66, 619-628 (2014). (DOI: 10.1016/j.carbon.2013.09.051) (abstract)
Role of cone angle on the mechanical behavior of cup-stacked carbon nanofibers studied by atomistic simulations, JJ Gu and F Sansoz, CARBON, 66, 523-529 (2014). (DOI: 10.1016/j.carbon.2013.09.029) (abstract)
Molecular dynamics simulation of graphene sheets joining under ion beam irradiation, X Wu and HY Zhao and ML Zhong and H Murakawa and M Tsukamoto, CARBON, 66, 31-38 (2014). (DOI: 10.1016/j.carbon.2013.08.027) (abstract)
A molecular dynamics study about graphite and boron coated graphite at reactor temperatures, T Korkut, ANNALS OF NUCLEAR ENERGY, 63, 100-106 (2014). (DOI: 10.1016/j.anucene.2013.07.036) (abstract)
Detailed simulation of the role of functionalized polymer chains on the structural, dynamic and mechanical properties of polymer nanocomposites, J Liu and JX Shen and YY Gao and HH Zhou and YP Wu and LQ Zhang, SOFT MATTER, 10, 8971-8984 (2014). (DOI: 10.1039/c4sm02005g) (abstract)
Prediction and validation of diffusion coefficients in a model drug delivery system using microsecond atomistic molecular dynamics simulation and vapour sorption analysis, C Forrey and DM Saylor and JS Silverstein and JF Douglas and EM Davis and YA Elabd, SOFT MATTER, 10, 7480-7494 (2014). (DOI: 10.1039/c4sm01297f) (abstract)
From cage-jump motion to macroscopic diffusion in supercooled liquids, R Pastore and A Coniglio and MP Ciamarra, SOFT MATTER, 10, 5724-5728 (2014). (DOI: 10.1039/c4sm00739e) (abstract)
Wrapping/unwrapping transition of double-stranded DNA in DNA-nanosphere complexes induced by multivalent anions, AH Chai and YW Jiang and YY Zhang and LL He and D Zhang and LX Zhang, SOFT MATTER, 10, 4875-4884 (2014). (DOI: 10.1039/c4sm00652f) (abstract)
Self-assembly and cooperative dynamics of a model colloidal gel network, J Colombo and E Del Gado, SOFT MATTER, 10, 4003-4015 (2014). (DOI: 10.1039/c4sm00219a) (abstract)
Aggregation dynamics, structure, and mechanical properties of bigels, L Di Michele and D Fiocco and F Varrato and S Sastry and E Eiser and G Foffi, SOFT MATTER, 10, 3633-3648 (2014). (DOI: 10.1039/c3sm52558a) (abstract)
Phase behaviour of active Brownian particles: the role of dimensionality, J Stenhammar and D Marenduzzo and RJ Allen and ME Cates, SOFT MATTER, 10, 1489-1499 (2014). (DOI: 10.1039/c3sm52813h) (abstract)
Controlling local packing and growth in calcium-silicate-hydrate gels, K Ioannidou and RJM Pellenq and E Del Gado, SOFT MATTER, 10, 1121-1133 (2014). (DOI: 10.1039/c3sm52232f) (abstract)
Scaling behavior and local structure of ion aggregates in single-ion conductors, KR Lu and JF Rudzinski and WG Noid and ST Milner and JK Maranas, SOFT MATTER, 10, 978-989 (2014). (DOI: 10.1039/c3sm52671b) (abstract)
Formation of the Interphase of a Cured Epoxy Resin Near a Metal Surface: Reactive Coarse-Grained Molecular Dynamics Simulations, M Langeloth and T Sugii and MC Bohm and F Muller-Plathe, SOFT MATERIALS, 12, S71-S79 (2014). (DOI: 10.1080/1539445X.2014.963873) (abstract)
Size Effects in a Silica-Polystyrene Nanocomposite: Molecular Dynamics and Surface-enhanced Continuum Approaches, D Davydov and E Voyiatzis and G Chatzigeorgiou and SY Liu and P Steinmann and MC Bohm and F Muller-Plathe, SOFT MATERIALS, 12, S142-S151 (2014). (DOI: 10.1080/1539445X.2014.959597) (abstract)
Theoretical study of the thermoelectric properties of SiGe nanotubes, J Wei and HJ Liu and XJ Tan and L Cheng and J Zhang and DD Fan and J Shi and XF Tang, RSC ADVANCES, 4, 53037-53043 (2014). (DOI: 10.1039/c4ra07320g) (abstract)
Three-dimensional hybridized carbon networks for high performance thermoelectric applications, XJ Tan and HZ Shao and YW Wen and HJ Liu and GQ Liu, RSC ADVANCES, 4, 42234-42239 (2014). (DOI: 10.1039/c4ra06149g) (abstract)
Impact of bonding at multi-layer graphene/metal Interfaces on thermal boundary conductance, L Chen and Z Huang and S Kumar, RSC ADVANCES, 4, 35852-35861 (2014). (DOI: 10.1039/c4ra03585b) (abstract)
A many-body dissipative particle dynamics study of fluid-fluid spontaneous capillary displacement, C Chen and KJ Lu and XF Li and JF Dong and JT Lu and L Zhuang, RSC ADVANCES, 4, 6545-6555 (2014). (DOI: 10.1039/c3ra47275b) (abstract)
Suppression of sub-surface freezing in free-standing thin films of a coarse-grained model of water, A Haji-Akbari and RS DeFever and S Sarupria and PG Debenedetti, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 25916-25927 (2014). (DOI: 10.1039/c4cp03948c) (abstract)
Excess entropy scaling for the segmental and global dynamics of polyethylene melts, E Voyiatzis and F Muller-Plathe and MC Bohm, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 24301-24311 (2014). (DOI: 10.1039/c4cp03559c) (abstract)
Mechanical properties of bulk carbon nanostructures: effect of loading and temperature, JA Baimova and B Liu and SV Dmitriev and N Srikanth and K Zhou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 19505-19513 (2014). (DOI: 10.1039/c4cp01952k) (abstract)
Uniaxial deformation of nanorod filled polymer nanocomposites: a coarse-grained molecular dynamics simulation, YY Gao and J Liu and JX Shen and LQ Zhang and ZH Guo and DP Cao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 16039-16048 (2014). (DOI: 10.1039/c4cp01555j) (abstract)
Molecular dynamics study of the effect of alkyl chain length on melting points of CnMIMPF6 ionic liquids, Y Zhang and EJ Maginn, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 13489-13499 (2014). (DOI: 10.1039/c4cp01048e) (abstract)
Sorting particles with nanoscale thermophoretic devices: how efficient is it?, A Lervik and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 13279-13286 (2014). (DOI: 10.1039/c4cp01397b) (abstract)
Thermal conductivity of highly asymmetric binary mixtures: how important are heat/mass coupling effects?, J Armstrong and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 12307-12316 (2014). (DOI: 10.1039/c4cp00818a) (abstract)
Characterization of the matrix-twin interface of a (10(1)over-bar2) twin during growth, A Ostapovets and A Serra, PHILOSOPHICAL MAGAZINE, 94, 2827-2839 (2014). (DOI: 10.1080/14786435.2014.933906) (abstract)
Detailed formation processes of stable dislocations in graphene, GD Lee and E Yoon and K He and AW Robertson and JH Warner, NANOSCALE, 6, 14836-14844 (2014). (DOI: 10.1039/c4nr04718d) (abstract)
Hydrogen bonding-assisted thermal conduction in beta-sheet crystals of spider silk protein, L Zhang and TL Chen and H Ban and L Liu, NANOSCALE, 6, 7786-7791 (2014). (DOI: 10.1039/c4nr01195c) (abstract)
Phase transitions of a water overlayer on charged graphene: from electromelting to electrofreezing, XY Zhu and QZ Yuan and YP Zhao, NANOSCALE, 6, 5432-5437 (2014). (DOI: 10.1039/c3nr06596k) (abstract)
A multiscale approach to determine binding energy distribution on a strained surface, ZL Wang and LY Zhu and JL Wang and F Ding, NANOSCALE, 6, 4857-4863 (2014). (DOI: 10.1039/c3nr04497a) (abstract)
MoS2 nanoresonators: intrinsically better than graphene?, JW Jiang and HS Park and T Rabczuk, NANOSCALE, 6, 3618-3625 (2014). (DOI: 10.1039/c3nr05991j) (abstract)
Comparative assessment of the ELBA coarse-grained model for water, M Orsi, MOLECULAR PHYSICS, 112, 1566-1576 (2014). (DOI: 10.1080/00268976.2013.844373) (abstract)
Brownian motion-induced water slip inside carbon nanotubes, C Chen and LM Shen and M Ma and JZ Liu and QS Zheng, MICROFLUIDICS AND NANOFLUIDICS, 16, 305-313 (2014). (DOI: 10.1007/s10404-013-1247-0) (abstract)
Prediction of Spontaneous Plastic Deformation of Irradiated Metallic Glasses due to Thermal Spike-Induced Plasticity, RE Baumer and MJ Demkowicz, MATERIALS RESEARCH LETTERS, 2, 221-226 (2014). (DOI: 10.1080/21663831.2014.916760) (abstract)
Mitigating impact/blast energy via a novel nanofluidic energy capture mechanism, BX Xu and Y Qiao and X Chen, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 62, 194-208 (2014). (DOI: 10.1016/j.jmps.2013.09.022) (abstract)
A Framework for Three-Dimensional Mesoscale Modeling of Anisotropic Swelling and Mechanical Deformation in Lithium-Ion Electrodes, SA Roberts and VE Brunini and KN Long and AM Grillet, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 161, F3052-F3059 (2014). (DOI: 10.1149/2.0081411jes) (abstract)
Molecular Dynamics Simulation of Structural Characterization of Elastic and Inelastic Deformation in ZrCu Metallic Glasses, SD Feng and L Qi and G Li and RP Liu, JOURNAL OF NANOMATERIALS, 2014, 318757 (2014). (DOI: 10.1155/2014/318757) (abstract)
Molecular dynamics studies of poly(N-isopropylacrylamide) endgrafted on the surfaces of model slab pores, L Lorbeer and M Alaghemandi and E Spohr, JOURNAL OF MOLECULAR LIQUIDS, 189, 57-62 (2014). (DOI: 10.1016/j.molliq.2013.05.022) (abstract)
Computational and experimental analysis of Ba0.95La0.05FeO3-delta as a cathode material for solid oxide fuel cells, C Chen and DJ Chen and Y Gao and ZP Shao and F Ciucci, JOURNAL OF MATERIALS CHEMISTRY A, 2, 14154-14163 (2014). (DOI: 10.1039/c4ta01593b) (abstract)
Impact of segregation energetics on oxygen conductivity at ionic grain boundaries, DS Aidhy and YW Zhang and WJ Weber, JOURNAL OF MATERIALS CHEMISTRY A, 2, 1704-1709 (2014). (DOI: 10.1039/c3ta14128d) (abstract)
A Study on Material Removal Caused by Phase Transformation of Monocrystalline Silicon During Nanocutting Process via Molecular Dynamics Simulation, P Zhang and HW Zhao and L Zhang and CL Shi and H Huang, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11, 291-296 (2014). (DOI: 10.1166/jctn.2014.3350) (abstract)
Comparison and Evaluation of Spectral Energy Methods for Predicting Phonon Properties, JM Larkin and JE Turney and AD Massicotte and CH Amon and AJH McGaughey, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11, 249-256 (2014). (DOI: 10.1166/jctn.2014.3345) (abstract)
DISLOCATION CORE RECONSTRUCTION BASED ON FINITE DEFORMATION APPROACH AND ITS APPLICATION TO 4H-SiC CRYSTAL, J Cholewinski and M Mazdziarz and G Jurczak and P Dluzewski, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 12, 411-421 (2014). (DOI: 10.1615/IntJMultCompEng.2014010679) (abstract)
A MULTISCALE MODELING SCHEME BASED ON PERIDYNAMIC THEORY, R Rahman and JT Foster and A Hague, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 12, 223-248 (2014). (DOI: 10.1615/IntJMultCompEng.2014007954) (abstract)
The effects of surface roughness geometry of flow undergoing Poiseuille flow by molecular dynamics simulation, H Noorian and D Toghraie and AR Azimian, HEAT AND MASS TRANSFER, 50, 95-104 (2014). (DOI: 10.1007/s00231-013-1231-y) (abstract)
Accelerating incremental checkpointing for extreme-scale computing, KB Ferreira and R Riesen and P Bridges and D Arnold and R Brightwell, FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE, 30, 66-77 (2014). (DOI: 10.1016/j.future.2013.04.017) (abstract)
Chemical compositions of improved model asphalt systems for molecular simulations, DD Li and ML Greenfield, FUEL, 115, 347-356 (2014). (DOI: 10.1016/j.fuel.2013.07.012) (abstract)
Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide, JA Baker and JD Hirst, FARADAY DISCUSSIONS, 169, 343-357 (2014). (DOI: 10.1039/c4fd00012a) (abstract)
Molecular simulations and visualization: introduction and overview, JD Hirst and DR Glowacki and M Baaden, FARADAY DISCUSSIONS, 169, 9-22 (2014). (DOI: 10.1039/c4fd90024c) (abstract)
Strong influence of branching on the early stage of nucleation and crystal formation of fast cooled ultralong n-alkanes as revealed by computer simulation, S Sanmartin and J Ramos and JF Vega and J Martinez-Salazar, EUROPEAN POLYMER JOURNAL, 50, 190-199 (2014). (DOI: 10.1016/j.eurpolymj.2013.10.027) (abstract)
Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica- Exchange, and Temperature-Acceleration, C Abrams and G Bussi, ENTROPY, 16, 163-199 (2014). (DOI: 10.3390/e16010163) (abstract)
Methods and numerical aspects of nanoscopic contact area estimation in atomistic tribological simulations, S Eder and A Vernes and G Betz, COMPUTER PHYSICS COMMUNICATIONS, 185, 217-228 (2014). (DOI: 10.1016/j.cpc.2013.09.021) (abstract)
Structure and thermomechanical behavior of bent GaN nanowires, K Jung and M Cho and M Zhou, COMPUTATIONAL MATERIALS SCIENCE, 81, 524-529 (2014). (DOI: 10.1016/j.commatsci.2013.09.008) (abstract)
Structure of Lennard-Jones nanowires encapsulated by carbon nanotubes, WQ Wu and ML Tian and HY Chen and QH Yuan and DY Sun, CHINESE PHYSICS B, 23, 016104 (2014). (DOI: 10.1088/1674-1056/23/1/016104) (abstract)
Computational Study of P3HT/C-60-Fullerene Miscibility, DM Huang, AUSTRALIAN JOURNAL OF CHEMISTRY, 67, 585-591 (2014). (DOI: 10.1071/CH13518) (abstract)
Identification of materials' binding peptide sequences guided by a MALDI-ToF MS depletion assay, S Steckbeck and J Schneider and L Wittig and K Rischka and I Grunwald and LC Ciacchi, ANALYTICAL METHODS, 6, 1501-1509 (2014). (DOI: 10.1039/c3ay42042f) (abstract)
Computational Approaches and Resources in Single Amino Acid Substitutions Analysis Toward Clinical Research, CGP Doss and C Chakraborty and V Narayan and DT Kumar, ADVANCES IN PROTEIN CHEMISTRY AND STRUCTURAL BIOLOGY, VOL 94, 94, 365-423 (2014). (DOI: 10.1016/B978-0-12-800168-4.00010-X) (abstract)
Current State-of-the-Art Molecular Dynamics Methods and Applications, D Vlachakis and E Bencurova and N Papangelopoulos and S Kossida, ADVANCES IN PROTEIN CHEMISTRY AND STRUCTURAL BIOLOGY, VOL 94, 94, 269-313 (2014). (DOI: 10.1016/B978-0-12-800168-4.00007-X) (abstract)
Capturing Wetting States in Nanopatterned Silicon, XM Xu and G Vereecke and C Chen and G Pourtois and S Armini and N Verellen and WK Tsai and DW Kim and E Lee and CY Lin and P Van Dorpe and H Struyf and F Holsteyns and V Moshchalkov and J Indekeu and S De Gendt, ACS NANO, 8, 885-893 (2014). (DOI: 10.1021/nn405621w) (abstract)
The classical molecular dynamics simulation of graphene on Ru(0001) using a fitted Tersoff interface potential, P Sule and M Szendro, SURFACE AND INTERFACE ANALYSIS, 46, 42-47 (2014). (DOI: 10.1002/sia.5344) (abstract)
Peridynamic State-Based Models and the Embedded-Atom Model, P Seleson and ML Parks and M Gunzburger, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 15, 179-205 (2014). (DOI: 10.4208/cicp.081211.300413a) (abstract)
Thermal anisotropy in nano-crystalline MoS2 thin films, C Muratore and V Varshney and JJ Gengler and JJ Hu and JE Bultman and AK Roy and BL Farmer and AA Voevodin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 1008-1014 (2014). (DOI: 10.1039/c3cp53746c) (abstract)
Crystal orientation effect on dislocation nucleation and multiplication in FCC single crystal under uniaxial loading, I Salehinia and DF Bahr, INTERNATIONAL JOURNAL OF PLASTICITY, 52, 133-146 (2014). (DOI: 10.1016/j.ijplas.2013.04.010) (abstract)
Multiscale modeling and simulation of deformation in nanoscale metallic multilayer systems, N Abdolrahim and HM Zbib and DF Bahr, INTERNATIONAL JOURNAL OF PLASTICITY, 52, 33-50 (2014). (DOI: 10.1016/j.ijplas.2013.04.002) (abstract)
Structures and stabilities of small carbon interstitial clusters in cubic silicon carbide, C Jiang and D Morgan and I Szlufarska, ACTA MATERIALIA, 62, 162-172 (2014). (DOI: 10.1016/j.actamat.2013.09.044) (abstract)
Tuning heterogeneous poly(dopamine) structures and mechanics: in silico covalent cross-linking and thin film nanoindentation, SC Lin and CT Chen and I Bdikin and V Ball and J Gracio and MJ Buehler, SOFT MATTER, 10, 457-464 (2014). (DOI: 10.1039/c3sm51810h) (abstract)
Atomistic view of thin Ni/Ni3Al (001) under uniaxial tension of twist grain boundaries, CY Liu and F Wang and PF Yuan and ZX Guo and JG Yu and Y Jia, RSC ADVANCES, 4, 4552-4557 (2014). (DOI: 10.1039/c3ra45393f) (abstract)
Wave propagation in 2D random granular media, M Manjunath and AP Awasthi and PH Geubelle, PHYSICA D-NONLINEAR PHENOMENA, 266, 42-48 (2014). (DOI: 10.1016/j.physd.2013.10.004) (abstract)
Analysis of nano-plates by atomistic-refined models accounting for surface free energy effect, G Giunta and Y Koutsawa and S Belouettar and H Hu, ACTA MECHANICA, 225, 31-51 (2014). (DOI: 10.1007/s00707-013-0945-8) (abstract)
Roughness and Lubricant Effect on 3D Atomic Asperity Contact, X Zheng and HT Zhu and AK Tieu and B Kosasih, TRIBOLOGY LETTERS, 53, 215-223 (2014). (DOI: 10.1007/s11249-013-0259-y) (abstract)
Mechanical properties of hydrogen functionalized graphene under shear deformation: A molecular dynamics study, AH Kheirkhah and ES Iranizad and M Raeisi and A Rajabpour, SOLID STATE COMMUNICATIONS, 177, 98-102 (2014). (DOI: 10.1016/j.ssc.2013.10.004) (abstract)
Interleaflet sliding in lipidic bilayers under shear flow: comparison of the gel and fluid phases using reversed non-equilibrium molecular dynamics simulations, K Falk and N Fillot and AM Sfarghiu and Y Berthier and C Loison, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 2154-2166 (2014). (DOI: 10.1039/c3cp53238k) (abstract)
Molecular mobility on graphene nanoribbons, M Jafary-Zadeh and CD Reddy and YW Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 2129-2135 (2014). (DOI: 10.1039/c3cp54095b) (abstract)
Structure and dynamics of CO2 and N-2 in a tetracyanoborate based ionic liquid, HJ Liu and S Dai and DE Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 1909-1913 (2014). (DOI: 10.1039/c3cp54326a) (abstract)
Mesoscopic simulation of the transient behavior of semi-diluted polymer solution in a microchannel following extensional flow, S Litvinov and XY Hu and M Ellero and N Adams, MICROFLUIDICS AND NANOFLUIDICS, 16, 257-264 (2014). (DOI: 10.1007/s10404-013-1207-8) (abstract)
Grain Boundary Segregation of Interstitial and Substitutional Impurity Atoms in Alpha-Iron, M Rajagopalan and MA Tschopp and KN Solanki, JOM, 66, 129-138 (2014). (DOI: 10.1007/s11837-013-0807-9) (abstract)
Orientational Ordering of Passivating Ligands on CdS Nanorods in Solution Generates Strong Rod-Rod Interactions, A Widmer-Cooper and P Geissler, NANO LETTERS, 14, 57-65 (2014). (DOI: 10.1021/nl403067p) (abstract)
Measuring liquid crystal elastic constants with free energy perturbations, AA Joshi and JK Whitmer and O Guzman and NL Abbott and JJ de Pablo, SOFT MATTER, 10, 882-893 (2014). (DOI: 10.1039/c3sm51919h) (abstract)
Directing the self-assembly of supra-biomolecular nanotubes using entropic forces, L Ruiz and S Keten, SOFT MATTER, 10, 851-861 (2014). (DOI: 10.1039/c3sm52600c) (abstract)
Absolute thermodynamic properties of molten salts using the two-phase thermodynamic (2PT) superpositioning method, J Wang and B Chakraborty and J Eapen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 3062-3069 (2014). (DOI: 10.1039/c3cp52632a) (abstract)
Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel, RB Liang and JMJ Swanson and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 451-462 (2014). (DOI: 10.1021/ct400832r) (abstract)
Highly Scalable and Memory Efficient Ultra-Coarse-Grained Molecular Dynamics Simulations, JMA Grime and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 423-431 (2014). (DOI: 10.1021/ct400727q) (abstract)
Substrate-Induced Variations of Molecular Packing, Dynamics, and Intermolecular Electronic Couplings in Pentacene Monolayers on the Amorphous Silica Dielectric, L Viani and C Risko and MF Toney and DW Breiby and JL Bredas, ACS NANO, 8, 690-700 (2014). (DOI: 10.1021/nn405399n) (abstract)
Thermodynamic modelling of liquids: CALPHAD approaches and contributions from statistical physics, CA Becker and J Agren and M Baricco and Q Chen and SA Decterov and UR Kattner and JH Perepezko and GR Pottlacher and M Selleby, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 251, 33-52 (2014). (DOI: 10.1002/pssb.201350149) (abstract)
Existence of a Glassy Layer in the Polymer-Nanosheet Interface: Evidence from Molecular Dynamics, YY Gao and J Liu and LQ Zhang and DP Cao, MACROMOLECULAR THEORY AND SIMULATIONS, 23, 36-48 (2014). (DOI: 10.1002/mats.201300127) (abstract)
Molecular dynamics simulation studies of structural and dynamical properties of rapidly quenched Al, B Shen and CY Liu and Y Jia and GQ Yue and FS Ke and HB Zhao and LY Chen and SY Wang and CZ Wang and KM Ho, JOURNAL OF NON-CRYSTALLINE SOLIDS, 383, 13-20 (2014). (DOI: 10.1016/j.jnoncrysol.2013.05.004) (abstract)
Molecular Dynamics Simulation of Solidification of Pd-Ni Clusters with Different Nickel Content, C Gang and Z Peng and HW Liu, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2014, 926206 (2014). (DOI: 10.1155/2014/926206) (abstract)
Elastic properties and large deformation of two-dimensional silicene nanosheets using molecular dynamics, R Ansari and S Rouhi and S Ajori, SUPERLATTICES AND MICROSTRUCTURES, 65, 64-70 (2014). (DOI: 10.1016/j.spmi.2013.10.039) (abstract)
Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: a reactive molecular dynamics study, A Ottochian and G Dezanneau and C Gilles and P Raiteri and C Knight and JD Gale, JOURNAL OF MATERIALS CHEMISTRY A, 2, 3127-3133 (2014). (DOI: 10.1039/c3ta12800h) (abstract)
Exploration on structure and stability of polypropylene during heating and cooling processes in terms of molecular dynamics simulations, WW Guan and JJ Wang and XL Zhu and XH Lu, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1027, 142-150 (2014). (DOI: 10.1016/j.comptc.2013.11.014) (abstract)
Polymer directed aggregation and dispersion of anisotropic nanoparticles, TK Patra and JK Singh, SOFT MATTER, 10, 1823-1830 (2014). (DOI: 10.1039/c3sm52216d) (abstract)
Predictive modeling of post bioprinting structure formation, M McCune and A Shafiee and G Forgacs and I Kosztin, SOFT MATTER, 10, 1790-1800 (2014). (DOI: 10.1039/c3sm52806e) (abstract)
Dynamic structure of unentangled polymer chains in the vicinity of non- attractive nanoparticles, Y Li and M Kroger and WK Liu, SOFT MATTER, 10, 1723-1737 (2014). (DOI: 10.1039/c3sm51564h) (abstract)
Non-equilibrium effects evidenced by vibrational spectra during the coil-to-globule transition in poly(N-isopropylacrylamide) subjected to an ultrafast heating-cooling cycle, SA Deshmukh and G Kamath and KJ Suthar and DC Mancini and SKRS Sankaranarayanan, SOFT MATTER, 10, 1462-1480 (2014). (DOI: 10.1039/c3sm51750k) (abstract)
First-Principles and Kinetic Monte Carlo Simulation Studies of the Reactivity of Tc(0001), MoTc(111) and MoTc(110) Surfaces, E Kim and PF Weck and CD Taylor and O Olatunji-Ojo and XY Liu and E Mausolf and GD Jarvinen and KR Czerwinski, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 161, C83-C88 (2014). (DOI: 10.1149/2.097401jes) (abstract)
Interface structure and reactivity of water-oxidation Ru- polyoxometalate catalysts on functionalized graphene electrodes, CR Ma and S Piccinin and S Fabris, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 5333-5341 (2014). (DOI: 10.1039/c3cp54943g) (abstract)
Molecular dynamics simulation of polycrystal silver nanowires under tensile deformation, L Yuan and P Jing and YH Liu and ZH Xu and DB Shan and B Guo, ACTA PHYSICA SINICA, 63, 016201 (2014). (DOI: 10.7498/aps.63.016201) (abstract)
An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method, S Nouranian and MA Tschopp and SR Gwaltney and MI Baskes and MF Horstemeyer, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 6233-6249 (2014). (DOI: 10.1039/c4cp00027g) (abstract)
Multiscale modeling of thermal conductivity of polycrystalline graphene sheets, B Mortazavi and M Potschke and G Cuniberti, NANOSCALE, 6, 3344-3352 (2014). (DOI: 10.1039/c3nr06388g) (abstract)
Rupture mechanism of liquid crystal thin films realized by large-scale molecular simulations, TD Nguyen and JMY Carrillo and MA Matheson and WM Brown, NANOSCALE, 6, 3083-3096 (2014). (DOI: 10.1039/c3nr05413f) (abstract)
Effect of the electric field on the mechanical properties of gallium nitride nanowires, J Zhang and CY Wang, EPL, 105, 28004 (2014). (DOI: 10.1209/0295-5075/105/28004) (abstract)
Molecular Dynamics Simulation of the Crystal Orientation and Temperature Influences in the Hardness on Monocrystalline Silicon, HW Zhao and P Zhang and CL Shi and C Liu and L Han and HB Cheng and LQ Ren, JOURNAL OF NANOMATERIALS, 2014, 365642 (2014). (DOI: 10.1155/2014/365642) (abstract)
Size and density avalanche scaling near jamming, R Arevalo and MP Ciamarra, SOFT MATTER, 10, 2728-2732 (2014). (DOI: 10.1039/c3sm53134a) (abstract)
What are grain boundary structures in graphene?, ZL Li and ZM Li and HY Cao and JH Yang and Q Shu and YY Zhang and HJ Xiang and XG Gong, NANOSCALE, 6, 4309-4315 (2014). (DOI: 10.1039/c3nr06823d) (abstract)
Layering transition in confined silicon, YZ He and XY Li and H Li and YY Jiang and XF Bian, NANOSCALE, 6, 4217-4224 (2014). (DOI: 10.1039/c3nr06174d) (abstract)
Free energy analysis along the stalk mechanism of membrane fusion, S Kawamoto and W Shinoda, SOFT MATTER, 10, 3048-3054 (2014). (DOI: 10.1039/c3sm52344f) (abstract)
Dynamical clustering and a mechanism for raft-like structures in a model lipid membrane, FW Starr and B Hartmann and JF Douglas, SOFT MATTER, 10, 3036-3047 (2014). (DOI: 10.1039/c3sm53187b) (abstract)
Shear dynamics of nanoconfined ionic liquids, FF Canova and H Matsubara and M Mizukami and K Kurihara and AL Shluger, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 8247-8256 (2014). (DOI: 10.1039/c4cp00005f) (abstract)
Molecular dynamics simulation of confined n-alkanes: ordered structure and crystalline bridges, X Zheng and HT Zhu and AK Tieu and KY Chen, INTERNATIONAL JOURNAL OF SURFACE SCIENCE AND ENGINEERING, 8, 201-212 (2014). (DOI: 10.1504/IJSURFSE.2014.060491) (abstract)
The role of substrate interactions in the modification of surface forces by self-assembled monolayers, BW Ewers and JD Batteas, RSC ADVANCES, 4, 16803-16812 (2014). (DOI: 10.1039/c4ra01427h) (abstract)
Force field for ZIF-8 flexible frameworks: atomistic simulation of adsorption, diffusion of pure gases as CH4, H-2, CO2 and N-2, XJ Wu and J Huang and WQ Cai and M Jaroniec, RSC ADVANCES, 4, 16503-16511 (2014). (DOI: 10.1039/c4ra00664j) (abstract)
Mechanical properties of polycrystalline boron-nitride nanosheets, B Mortazavi and G Cuniberti, RSC ADVANCES, 4, 19137-19143 (2014). (DOI: 10.1039/c4ra01103a) (abstract)
Plastic deformation of a porous bcc metal containing nanometer sized voids, CJ Ruestes and EM Bringa and A Stukowski and JFR Nieva and Y Tang and MA Meyers, COMPUTATIONAL MATERIALS SCIENCE, 88, 92-102 (2014). (DOI: 10.1016/j.commatsci.2014.02.047) (abstract)
Tensile behavior of heat welded CNT network structures, AT Celebi and M Kirca and C Baykasoglu and A Mugan and AC To, COMPUTATIONAL MATERIALS SCIENCE, 88, 14-21 (2014). (DOI: 10.1016/j.commatsci.2014.02.040) (abstract)
Self-assembly of reconfigurable colloidal molecules, D Ortiz and KL Kohlstedt and TD Nguyen and SC Glotzer, SOFT MATTER, 10, 3541-3552 (2014). (DOI: 10.1039/c4sm00026a) (abstract)
Strain localization in glassy polymers under cylindrical confinement, A Shavit and RA Riggleman, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 10301-10309 (2014). (DOI: 10.1039/c3cp55330b) (abstract)
Assembly of responsive-shape coated nanoparticles at water surfaces, JMD Lane and GS Grest, NANOSCALE, 6, 5132-5137 (2014). (DOI: 10.1039/c3nr04658c) (abstract)
Graphene mechanics: I. Efficient first principles based Morse potential, BI Costescu and IB Baldus and F Grater, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 12591-12598 (2014). (DOI: 10.1039/c3cp55340j) (abstract)
Graphene mechanics: II. Atomic stress distribution during indentation until rupture, BI Costescu and F Grater, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 12582-12590 (2014). (DOI: 10.1039/c3cp55341h) (abstract)
Interaction of substituted poly(phenyleneethynylene)s with ligand- stabilized CdS nanoparticles, H Liu and M Espe and DA Modarelli and E Arias and I Moggio and RF Ziolo and H Heinz, JOURNAL OF MATERIALS CHEMISTRY A, 2, 8705-8711 (2014). (DOI: 10.1039/c4ta01280a) (abstract)
Unveiling the mechanism of selective gate-driven diffusion of CO2 over N-2 in MFU-4 metal-organic framework, G Sastre and J van den Bergh and F Kapteijn and D Denysenko and D Volkmer, DALTON TRANSACTIONS, 43, 9612-9619 (2014). (DOI: 10.1039/c4dt00365a) (abstract)
Molecular dynamics study of thermal transport in amorphous silicon carbide thin film, M Li and YA Yue, RSC ADVANCES, 4, 23010-23016 (2014). (DOI: 10.1039/c4ra02985b) (abstract)
Origin of unrealistic blunting during atomistic fracture simulations based on MEAM potentials, WS Ko and BJ Lee, PHILOSOPHICAL MAGAZINE, 94, 1745-1753 (2014). (DOI: 10.1080/14786435.2014.895441) (abstract)
Size Effects: The Relation to the Percentage of Atoms That Participate in the Deformation of ZrCu Metallic Glass, LK Gao and FL Zhao and N Xu and L Qi and RP Liu, JOURNAL OF SPECTROSCOPY, 2014, 627679 (2014). (DOI: 10.1155/2014/627679) (abstract)
(Ir)reversibility in dense granular systems driven by oscillating forces, R Mobius and C Heussinger, SOFT MATTER, 10, 4806-4812 (2014). (DOI: 10.1039/c4sm00178h) (abstract)
Elucidating and tuning the strain-induced non-linear behavior of polymer nanocomposites: a detailed molecular dynamics simulation study, JX Shen and J Liu and YY Gao and XL Li and LQ Zhang, SOFT MATTER, 10, 5099-5113 (2014). (DOI: 10.1039/c4sm00233d) (abstract)
The mechanism of selective molecular capture in carbon nanotube networks, Y Wan and J Guan and XD Yang and QS Zheng and ZP Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 14894-14898 (2014). (DOI: 10.1039/c4cp00514g) (abstract)
Effects of surface compliance and relaxation on the frictional properties of lamellar materials, A Smolyanitsky and SZ Zhu and Z Deng and T Li and RJ Cannara, RSC ADVANCES, 4, 26721-26728 (2014). (DOI: 10.1039/c4ra03810j) (abstract)
Network evolutions in both pure and silica-filled natural rubbers during cyclic shear loading, FZ Zhang and YL Chen and CZ Sun and SP Wen and L Liu, RSC ADVANCES, 4, 26706-26713 (2014). (DOI: 10.1039/c4ra02003k) (abstract)
Phonon bandgap engineering of strained monolayer MoS2, JW Jiang, NANOSCALE, 6, 8326-8333 (2014). (DOI: 10.1039/c4nr00279b) (abstract)
Torsional Characteristics of Single Walled Carbon Nanotube with Water Interactions by Using Molecular Dynamics Simulation, V Vijayaraghavan and CH Wong, NANO-MICRO LETTERS, 6, 268-279 (2014). (DOI: 10.5101/nml140029a) (abstract)
Molecular Dynamics Simulations of the Traction-Separation Response at the Interface between PVDF Binder and Graphite in the Electrode of Li- Ion Batteries, S Lee and J Park and J Yang and W Lu, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 161, A1218-A1223 (2014). (DOI: 10.1149/2.0051409jes) (abstract)
A Study of Transport Properties and Stress Analysis Using Atomistic and Macro Simulations for Lithium-Ion Batteries, U Kumar and AK Metya and N Ramakrishnan and JK Singh, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 161, A1453-A1460 (2014). (DOI: 10.1149/2.1171409jes) (abstract)
Equation of state for near critical argon obtained via molecular dynamics, J Nichele and LSD Alves and I Borges, HIGH TEMPERATURES-HIGH PRESSURES, 43, 385-400 (2014). (abstract)
Advancing simulations of biological materials: applications of coarse- grained models on graphics processing unit hardware, DN LeBard, MOLECULAR SIMULATION, 40, 802-820 (2014). (DOI: 10.1080/08927022.2014.899700) (abstract)
An introduction to biomolecular simulations and docking, C Mura and CE McAnany, MOLECULAR SIMULATION, 40, 732-764 (2014). (DOI: 10.1080/08927022.2014.935372) (abstract)
Chain flexibility for tuning effective interactions in blends of polymers and polymer-grafted nanoparticles, B Palli and V Padmanabhan, SOFT MATTER, 10, 6777-6782 (2014). (DOI: 10.1039/c4sm00991f) (abstract)
Driving knots on DNA with AC/DC electric fields: topological friction and memory effects, M Di Stefano and L Tubiana and M Di Ventra and C Micheletti, SOFT MATTER, 10, 6491-6498 (2014). (DOI: 10.1039/c4sm00160e) (abstract)
Distinct mechanical properties of nanoparticle-tethering polymers, T Jiang and LQ Wang and JP Lin, RSC ADVANCES, 4, 35272-35283 (2014). (DOI: 10.1039/c4ra04310c) (abstract)
A molecular dynamics investigation on the cross-linking and physical properties of epoxy-based materials, LH Tam and D Lau, RSC ADVANCES, 4, 33074-33081 (2014). (DOI: 10.1039/c4ra04298k) (abstract)
Molecular dynamics simulation of crack propagation behaviors at the Ni/Ni3Al grain boundary, JG Yu and QX Zhang and R Liu and ZF Yue and MK Tang and XW Li, RSC ADVANCES, 4, 32749-32754 (2014). (DOI: 10.1039/c4ra05358c) (abstract)
Mechanical properties and fracture dynamics of silicene membranes, T Botari and E Perim and PAS Autreto and ACT van Duin and R Paupitz and DS Galvao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 19417-19423 (2014). (DOI: 10.1039/c4cp02902j) (abstract)
Ion mobility and clustering of sodium hydroxybenzoates in aqueous solutions: a molecular dynamics simulation study, J Gujt and C Podlipnik and M Bester-Rogac and E Spohr, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 19314-19326 (2014). (DOI: 10.1039/c4cp02425g) (abstract)
Insight into the nanomechanical properties under indentation of beta- Si3N4 nano-thin layers in the basal plane using molecular dynamics simulation, XF Lu and X Guo and PQ La and YP Wei and XL Nan and L He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 18858-18865 (2014). (DOI: 10.1039/c4cp02449d) (abstract)
Binding to semiflexible polymers: a novel method to control the structures of small numbers of building blocks, D Zhang and LX Zhang, SOFT MATTER, 10, 7661-7668 (2014). (DOI: 10.1039/c4sm00885e) (abstract)
Thermomechanical properties and equation of state for the gamma- polymorph of hexahydro-1,3,5-trinitro-1,3,5-triazine, K Josyula and Rahul and S De, RSC ADVANCES, 4, 41491-41499 (2014). (DOI: 10.1039/c4ra06869f) (abstract)
Asymmetric transport of water molecules through a hydrophobic conical channel, JY Su and KD Yang and HX Guo, RSC ADVANCES, 4, 40193-40198 (2014). (DOI: 10.1039/c4ra07034h) (abstract)
Effects of solutes on the thermal stability of nanotwinned materials, V Borovikov and MI Mendelev and AH King, PHILOSOPHICAL MAGAZINE, 94, 2875-2885 (2014). (DOI: 10.1080/14786435.2014.937784) (abstract)
Grain boundary energy and relative ion damage: experimental observation and molecular dynamics simulation, AK Revelly and G Monpara and RP Singh and AS Panwar and KVM Krishna and R Tewari and D Srivastava and GK Dey and I Samajdar, PHILOSOPHICAL MAGAZINE LETTERS, 94, 601-608 (2014). (DOI: 10.1080/09500839.2014.951706) (abstract)
Blister formation in graphene coating on the nanoparticle decorated copper surface, XY Sun and RN Wu and R Xia and YJ Xu, RSC ADVANCES, 4, 46646-46652 (2014). (DOI: 10.1039/c4ra08050e) (abstract)
Molecular dynamics study of Congo red interaction with carbon nanotubes, T Panczyk and P Wolski and A Jagusiak and M Drach, RSC ADVANCES, 4, 47304-47312 (2014). (DOI: 10.1039/c4ra06806h) (abstract)
INFERENCE AND UNCERTAINTY PROPAGATION OF ATOMISTICALLY-INFORMED CONTINUUM CONSTITUTIVE LAWS, PART 1: BAYESIAN INFERENCE OF FIXED MODEL FORMS, M Salloum and J Templeton, INTERNATIONAL JOURNAL FOR UNCERTAINTY QUANTIFICATION, 4, 151-170 (2014). (DOI: 10.1615/Int.J.UncertaintyQuantification.2014008153) (abstract)
Modeling the behavior of confined colloidal particles under shear flow, FE Mackay and K Pastor and M Karttunen and C Denniston, SOFT MATTER, 10, 8724-8730 (2014). (DOI: 10.1039/c4sm01812e) (abstract)
ReaxFF reactive molecular dynamics on silicon pentaerythritol tetranitrate crystal validates the mechanism for the colossal sensitivity, TT Zhou and LC Liu and WA Goddard and SV Zybin and FL Huang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 23779-23791 (2014). (DOI: 10.1039/c4cp03781b) (abstract)
Motility versus fluctuations in mixtures of self-motile and passive agents, DF Hinz and A Panchenko and TY Kim and E Fried, SOFT MATTER, 10, 9082-9089 (2014). (DOI: 10.1039/c4sm01562b) (abstract)
Strength and failure behavior of a graphene sheet containing bi-grain- boundaries, BC Yang and SW Wang and YZ Guo and JY Yuan and YB Si and SR Zhang and HY Chen, RSC ADVANCES, 4, 54677-54683 (2014). (DOI: 10.1039/c4ra10126j) (abstract)
Nucleation free-energy barriers with Hybrid Monte-Carlo/Umbrella Sampling, MA Gonzalez and E Sanz and C McBride and JLF Abascal and C Vega and C Valeriani, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 24913-24919 (2014). (DOI: 10.1039/c4cp02817a) (abstract)
Fracture mechanism of amorphous polymers at strain fields, L Huang and XP Yang and XL Jia and DP Cao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 24892-24898 (2014). (DOI: 10.1039/c4cp03120b) (abstract)
Transport diffusivity of propane and propylene inside SWNTs from equilibrium molecular dynamics simulations, HJ Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 24697-24703 (2014). (DOI: 10.1039/c4cp03881a) (abstract)
Study on high-Weber-number droplet collision by a parallel, adaptive interface-tracking method, CK Kuan and KL Pan and W Shyy, JOURNAL OF FLUID MECHANICS, 759 (2014). (DOI: 10.1017/jfm.2014.558) (abstract)
Nanobuds promote heat welding of carbon nanotubes at experimentally- relevant temperatures, XM Yang and YH Huang and LJ Wang and ZH Han and AC To, RSC ADVANCES, 4, 56313-56317 (2014). (DOI: 10.1039/c4ra08890e) (abstract)
Improved permeability and selectivity in porous graphene for hydrogen purification, CX Huang and HP Wu and KM Deng and WH Tang and EJ Kan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 25755-25759 (2014). (DOI: 10.1039/c4cp04385e) (abstract)
Fullerenes generated from porous structures, R Paupitz and CE Junkermeier and ACT van Duin and PS Branicio, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 25515-25522 (2014). (DOI: 10.1039/c4cp03529a) (abstract)
Does rotational melting make molecular crystal surfaces more slippery?, A Benassi and A Vanossi and CA Pignedoli and D Passerone and E Tosatti, NANOSCALE, 6, 13163-13168 (2014). (DOI: 10.1039/c4nr04641b) (abstract)
The self-assembly of linear-dendritic and lipid-like copolymers investigated by computer simulations, JM Hu and WD Tian and YQ Ma, RSC ADVANCES, 4, 59785-59791 (2014). (DOI: 10.1039/c4ra09167a) (abstract)
Discrete-element method analysis of the state parameter, X Huang and C O'Sullivan and KJ Hanley and CY Kwok, GEOTECHNIQUE, 64, 954-965 (2014). (DOI: 10.1680/geot.14.P.013) (abstract)
Supramolecular Organization of Functional Organic Materials in the Bulk and at Organic/Organic Interfaces: A Modeling and Computer Simulation Approach, L Muccioli and G D'Avino and R Berardi and S Orlandi and A Pizzirusso and M Ricci and OM Roscioni and C Zannoni, MULTISCALE MODELLING OF ORGANIC AND HYBRID PHOTOVOLTAICS, 352, 39-101 (2014). (DOI: 10.1007/128_2013_470) (abstract)
MOLECULAR-DYNAMICS SIMULATION OF CONTACT AND FORCE NETWORKS IN FRAGMENTED SEA ICE UNDER SHEAR DEFORMATION, A Herman, PARTICLE-BASED METHODS III: FUNDAMENTALS AND APPLICATIONS, 659-669 (2013). (abstract)
DIE FILLING PROCESS SIMULATION USING DISCRETE ELEMENT METHOD (DEM), DS Nasato and C Goniva and B Konig and S Pirker and C Kloss, PARTICLE-BASED METHODS III: FUNDAMENTALS AND APPLICATIONS, 343-351 (2013). (abstract)
A Reconfigurable Floating-Point FFT Architecture, CL Wu and W Cao and XG Zhou and LL Wang and F Wang and BD Yuan, 2013 IEEE 10TH INTERNATIONAL CONFERENCE ON ASIC (ASICON) (2013). (abstract)
On-Board Multi-GPU Molecular Dynamics, M Novalbos and J Gonzalez and MA Otaduy and A Lopez-Medrano and A Sanchez, EURO-PAR 2013 PARALLEL PROCESSING, 8097, 862-873 (2013). (abstract)
The Viability of Using Compression to Decrease Message Log Sizes, KB Ferreira and R Riesen and D Arnold and D Ibtesham and R Brightwell, EURO-PAR 2012: PARALLEL PROCESSING WORKSHOPS, 7640, 484-493 (2013). (abstract)
Molecular Dynamics Simulations on Melting of Aluminum, JF Li and XP Zhao and J Liu, APPLIED MATERIALS AND TECHNOLOGIES FOR MODERN MANUFACTURING, PTS 1-4, 423-426, 935-938 (2013). (DOI: 10.4028/www.scientific.net/AMM.423-426.935) (abstract)
Molecular Dynamics Simulation Studies of H Diffusion in SOFC Anode Using Reactive Force Field, LC Saha and K Nakao and H Kohno and T Ishimoto and M Koyama, SOLID OXIDE FUEL CELLS 13 (SOFC-XIII), 57, 2649-2654 (2013). (DOI: 10.1149/05701.2649ecst) (abstract)
Molecular Dynamics Study for Sintering Property Analysis of Ni-YSZ Cermet, K Nakao and H Kohno and T Ishimoto and M Koyama, SOLID OXIDE FUEL CELLS 13 (SOFC-XIII), 57, 1407-1413 (2013). (DOI: 10.1149/05701.1407ecst) (abstract)
Molecular Dynamics Study for Sintering Characteristics of Solid Oxide Fuel Cell Anode, K Nakao and H Kohno and T Ishimoto and M Koyama, MATERIALS DEGRADATION IN ENERGY SYSTEMS: CORROSION AND HYDROGEN-MATERIAL INTERACTIONS, 50, 1-9 (2013). (DOI: 10.1149/05030.0001ecst) (abstract)
Atomistic Study of Welding of Carbon Nanotube onto Metallic Substrates, XH Song and MX Chen and ZY Gan, 2013 IEEE 63RD ELECTRONIC COMPONENTS AND TECHNOLOGY CONFERENCE (ECTC), 2259-2263 (2013). (abstract)
Exploring SIMD for Molecular Dynamics, Using Intel (R) Xeon (R) Processors and Intel (R) Xeon Phi (TM) Coprocessors, SJ Pennycook and CJ Hughes and M Smelyanskiy and SA Jarvis, IEEE 27TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM (IPDPS 2013), 1085-1097 (2013). (DOI: 10.1109/IPDPS.2013.44) (abstract)
A Communication-Optimal N-Body Algorithm for Direct Interactions, M Driscoll and E Georganas and P Koanantakool and E Solomonik and K Yelick, IEEE 27TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM (IPDPS 2013), 1075-1084 (2013). (DOI: 10.1109/IPDPS.2013.108) (abstract)
Molecular Dynamics Simulations of Sliding Friction of Rigid Sphere with Single Crystal Copper Surface, XJ Yang and XJ Yang, ADVANCED RESEARCH ON MECHANICAL ENGINEERING, INDUSTRY AND MANUFACTURING ENGINEERING III, 345, 167-+ (2013). (DOI: 10.4028/www.scientific.net/AMM.345.167) (abstract)
Quantitative Composition Evaluation from HAADF-STEM in GeSi/Si Heterostructures, M Tewes and FF Krause and K Muller and P Potapov and M Schowalter and T Mehrtens and A Rosenauer, 18TH MICROSCOPY OF SEMICONDUCTING MATERIALS CONFERENCE (MSM XVIII), 471, 012011 (2013). (DOI: 10.1088/1742-6596/471/1/012011) (abstract)
Molecular Dynamics Simulation of Cluster Formation in Femtosecond Laser Ablation, D Hatomi and N Ohnishi and M Nishikino, X-RAY LASERS AND COHERENT X-RAY SOURCES: DEVELOPMENT AND APPLICATIONS X, 8849, 884918 (2013). (DOI: 10.1117/12.2024655) (abstract)
Effect of the Chemisorbed Molecular Structure on the Frequency of Carbon Nanotube Resonators: Molecular Dynamics Simulations, ML Li and W Ye and Y Chen and XH Lin and WD Wang and XX Yang, 2013 8TH ANNUAL IEEE INTERNATIONAL CONFERENCE ON NANO/MICRO ENGINEERED AND MOLECULAR SYSTEMS (IEEE NEMS 2013), 1299-1302 (2013). (abstract)
Molecular Dynamics Simulations for Mechanical Characterization of CNT/Goid Interface and its Bonding Strength, S Hartmann and O Holck and B Wunderle, 2013 14TH INTERNATIONAL CONFERENCE ON THERMAL, MECHANICAL AND MULTI-PHYSICS SIMULATION AND EXPERIMENTS IN MICROELECTRONICS AND MICROSYSTEMS (EUROSIME) (2013). (abstract)
Thermal Transport in Graphene-Polymer Nanocomposites, MC Wang and D Galpaya and ZB Lai and YN Xu and C Yan, FOURTH INTERNATIONAL CONFERENCE ON SMART MATERIALS AND NANOTECHNOLOGY IN ENGINEERING, 8793, 87931O (2013). (DOI: 10.1117/12.2026748) (abstract)
Evaluation of Inter- and Intra-node Data Transfer Efficiencies between GPU Devices and their Impact on Scalable Applications, AJ Pena and SR Alam, PROCEEDINGS OF THE 2013 13TH IEEE/ACM INTERNATIONAL SYMPOSIUM ON CLUSTER, CLOUD AND GRID COMPUTING (CCGRID 2013), 144-151 (2013). (DOI: 10.1109/CCGrid.2013.15) (abstract)
MOLECULAR DYNAMICS SIMULATION OF A RIGID SPHERE INDENTING A COPPER SUBSTRATE, D Jia and LQ Li and A Ovcharenko and WP Song and GY Zhang, PROCEEDINGS OF THE ASME/STLE INTERNATIONAL JOINT TRIBOLOGY CONFERENCE, IJTC 2012, 293-295 (2013). (abstract)
THE WEAR CHARACTERISTICS OF GRAPHENE AS AN ATOMICALLY-THIN PROTECTIVE COATING, E Sandoz-Rosado and EJ Terrell, PROCEEDINGS OF THE ASME/STLE INTERNATIONAL JOINT TRIBOLOGY CONFERENCE, IJTC 2012, 21-23 (2013). (abstract)
Simulation of Current-Activated Pressure-Assisted Densification, S Angst and G Schierning and DE Wolf, POWDERS AND GRAINS 2013, 1542, 593-596 (2013). (DOI: 10.1063/1.4812001) (abstract)
Evolution of the Contact Distribution in Sheared 2D Granular Packings, J Boberski and MR Shaebani and DE Wolf, POWDERS AND GRAINS 2013, 1542, 523-526 (2013). (DOI: 10.1063/1.4811983) (abstract)
Local Elastic Fields in Granular Solids, J Boberski and L Brendel and DE Wolf, POWDERS AND GRAINS 2013, 1542, 433-436 (2013). (DOI: 10.1063/1.4811960) (abstract)
A Parallel Version of the Contact Dynamics Method, Z Shojaaee and MR Shaebani and L Brendel and J Torok and DE Wolf, POWDERS AND GRAINS 2013, 1542, 165-168 (2013). (DOI: 10.1063/1.4811893) (abstract)
Multiscale Modelling of Pharmaceutical Powders: Macroscopic Behaviour Prediction, J Loh and W Ketterhagen and J Elliott, POWDERS AND GRAINS 2013, 1542, 161-164 (2013). (DOI: 10.1063/1.4811892) (abstract)
Molecular Dynamics Simulation of Nanoscale Contact Process of Plane on Plane, XJ Yang and XJ Yang, NANOTECHNOLOGY AND PRECISION ENGINEERING, PTS 1 AND 2, 662, 122-+ (2013). (DOI: 10.4028/www.scientific.net/AMR.662.122) (abstract)
Molecular Dynamics Simulation of Nanoscale Sliding Friction Process between Sphere and Plane, XJ Yang and SP Zhan and YL Chi, MATERIALS, MECHANICAL ENGINEERING AND MANUFACTURE, PTS 1-3, 268-270, 1134-+ (2013). (DOI: 10.4028/www.scientific.net/AMM.268-270.1134) (abstract)
Predictive and distributed routing balancing, an application-aware approach, CN Castillo and D Lugones and D Franco and E Luque and M Collier, 2013 INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE, 18, 179-188 (2013). (DOI: 10.1016/j.procs.2013.05.181) (abstract)
Molecular Dynamics Study of Thermal Expansion and Isothermal Compressibility of Strontium Titanate and Barium Zirconate, WF Goh and SA Khan and TL Yoon, 2012 NATIONAL PHYSICS CONFERENCE (PERFIK 2012), 1528, 379-383 (2013). (DOI: 10.1063/1.4803630) (abstract)
Path aggregation techniques for EXAFS visualization and analysis, B Ravel, 15TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS15), 430, 012006 (2013). (DOI: 10.1088/1742-6596/430/1/012006) (abstract)
The application of molecular dynamics to fitting EXAFS data, SWT Price and N Zonias and CK Skylaris and AE Russell and B Ravel, 15TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS15), 430, 012009 (2013). (DOI: 10.1088/1742-6596/430/1/012009) (abstract)
Large-scale Molecular Dynamics Modeling of a-SiO2, NB Liao, PROGRESS IN MATERIALS AND PROCESSES, PTS 1-3, 602-604, 751-754 (2013). (DOI: 10.4028/www.scientific.net/AMR.602-604.751) (abstract)
The Physics of Nucleated Droplets in Large-Scale MD Lennard-Jones Simulations, R Angelil and J Diemand and KK Tanaka and H Tanaka, NUCLEATION AND ATMOSPHERIC AEROSOLS, 1527, 23-26 (2013). (DOI: 10.1063/1.4803195) (abstract)
Size Dependent Mechanical Properties of Graphene Nanoribbons: Molecular Dynamics Simulation, YJ Sun and F Ma and KW Xu, MATERIALS PERFORMANCE, MODELING AND SIMULATION, 749, 456-+ (2013). (DOI: 10.4028/www.scientific.net/MSF.749.456) (abstract)
Molecular Dynamics Simulation of He Diffusion in FeCr Alloy, A Abhishek and M Warrier and ER Kumar, SOLID STATE PHYSICS, VOL 57, 1512, 858-859 (2013). (DOI: 10.1063/1.4791309) (abstract)
Quantum and Classical Molecular Dynamics Simulations of Liquid Methane, Y Pathania and PK Ahluwalia, SOLID STATE PHYSICS, VOL 57, 1512, 570-571 (2013). (DOI: 10.1063/1.4791165) (abstract)
Activation of Slip Systems and Shape Changes during Deformation of Single Crystal Copper: A Molecular Dynamics Study, S Rawat and VM Chavan and M Warrier and S Chaturvedi and S Sharma and RJ Patel, SOLID STATE PHYSICS, VOL 57, 1512, 84-85 (2013). (DOI: 10.1063/1.4790922) (abstract)
Plastic deformation clusters with high kinetic energy in metallic glass, WD Liu and HH Ruan and LC Zhang, ADVANCES IN ENGINEERING PLASTICITY XI, 535-536, 152-155 (2013). (DOI: 10.4028/www.scientific.net/KEM.535-536.152) (abstract)
PREDICTION OF THE TEMPERATURE-DEPENDENT THERMAL CONDUCTIVITY AND SHEAR VISCOSITY FOR RIGID WATER MODELS, YJ Mao and YW Zhang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION - 2012, VOL 7, PTS A-D, 2981-2984 (2013). (abstract)
HEAT TRANSFER AT ALUMINUM-WATER INTERFACES: EFFECT OF SURFACE ROUGHNESS, HS Huang and JL Wohlwend and V Varshney and AK Roy, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION - 2012, VOL 7, PTS A-D, 1695-1702 (2013). (abstract)
DELAMINATION OF ULTRA-THIN DIAMOND-LIKE CARBON COATINGS ON MAGNETIC RECORDING HEADS UNDER NORMAL LOADING, M Price and A Ovcharenko and R Thangaraj and B Raeymaekers, PROCEEDINGS OF THE ASME CONFERENCE ON INFORMATION STORAGE AND PROCESSING SYSTEMS, 2013, V001T01A018 (2013). (abstract)
AFM-BASED NANOFABRICATION: MODELING, SIMULATION, AND EXPERIMENTAL VERIFICATION, R Promyoo and H EI-Mounayri and VK Karingula and K Varahramyan, PROCEEDINGS OF THE ASME 8TH INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE - 2013, VOL 2, V002T03A003 (2013). (abstract)
Large-scale Molecular Simulations of Hypervelocity Impact of Materials, A Jaramillo-Botero and Q An and PL Theofanis and WA Goddard, PROCEEDINGS OF THE 12TH HYPERVELOCITY IMPACT SYMPOSIUM, 58, 167-176 (2013). (DOI: 10.1016/j.proeng.2013.05.020) (abstract)
Challenges of Simulating Undrained Tests Using the Constant Volume Method in DEM, KJ Hanley and X Huang and C O'Sullivan and F Kwok, POWDERS AND GRAINS 2013, 1542, 277-280 (2013). (DOI: 10.1063/1.4811921) (abstract)
SENSITIVITY OF THERMAL CONDUCTIVITY OF CARBON NANOTUBES TO DEFECT CONCENTRATIONS AND HEAT-TREATMENT, MFP Bifano and J Park and V Prakash, INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION - 2012, VOL 9, PTS A AND B, 801-811 (2013). (abstract)
Heterogeneous and Homogeneous Crystallization of Soft Spheres in Suspension, D Roehm and K Kratzer and A Arnold, HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING'13: TRANSACTIONS OF THE HIGH PERFORMANCE COMPUTING CENTER, STUTTGART (HLRS) 2013, 33-52 (2013). (DOI: 10.1007/978-3-319-02165-2_3) (abstract)
Impact of Vacancy-Type Defects on Thermal Conductivity of beta-SiC: Molecular Dynamics Versus an Analytical Approach, GD Samolyuk and SI Golubov and YN Osetsky and RE Stoller, EFFECTS OF RADIATION ON NUCLEAR MATERIALS: 25TH VOLUME, 1547, 248-268 (2013). (DOI: 10.1520/STP104254) (abstract)
Gold Rush: Resource Efficient In Situ Scientific Data Analytics Using Fine-Grained Interference Aware Execution, F Zheng and HF Yu and C Hantas and M Wolf and G Eisenhauer and K Schwan and H Abbasi and S Klasky, 2013 INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC) (2013). (DOI: 10.1145/2503210.2503279) (abstract)
A Scalable Parallel Algorithm for Dynamic Range-Limited n-Tuple Computation in Many-Body Molecular Dynamics Simulation, M Kunaseth and RK Kalia and A Nakano and K Nomura and P Vashishta, 2013 INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC) (2013). (DOI: 10.1145/2503210.2503235) (abstract)
Hybrid MPI: Efficient Message Passing for Multi-core Systems, A Friedley and G Bronevetsky and T Hoefler and A Lumsdaine, 2013 INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC) (2013). (DOI: 10.1145/2503210.2503294) (abstract)
Effective Sampling-Driven Performance Tools for GPU-Accelerated Supercomputers, M Chabbi and K Murthy and M Fagan and J Mellor-Crummey, 2013 INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC) (2013). (DOI: 10.1145/2503210.2503299) (abstract)
Self-heating of Nano-Scale SOI MOSFETs: TCAD and Molecular Dynamics Simulations, A Burenkov and V Belko and J Lorenz, 2013 19TH INTERNATIONAL WORKSHOP ON THERMAL INVESTIGATIONS OF ICS AND SYSTEMS (THERMINIC), 305-308 (2013). (abstract)
Quantum Correction and Phonon Density of States Analysis for Thermal Conductivity of Single Walled Carbon Nanotube with Finite Length, XM Yang and JF Bian, 2013 13TH IEEE CONFERENCE ON NANOTECHNOLOGY (IEEE- NANO), 1107-1110 (2013). (abstract)
Relaxation Properties of Single Layer Graphene Sheets on Copper Substrates, WD Wang and JJ Min and SA Li and CL Yi and CL Shen, 2013 13TH IEEE CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO), 1071-1074 (2013). (abstract)
A Molecular Dynamics Study about Two Way Tuning of Thermal Conductivity in Graphene: Strain and Doping, CJ Li and G Li and HJ Zhao, 2013 13TH IEEE CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO), 913-916 (2013). (abstract)
Molecular Dynamics Simulation of the Thermal-caused Material Removal Process by the SPM-based Electric Nanofabrication, Y Yang and WS Zhao, 2013 13TH IEEE CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO), 434-437 (2013). (abstract)
Self-Healing Vesicles Deposit Lipid-Coated Janus Particles into Nanoscopic Trenches, X Yong and EJ Crabb and NM Moellers and AC Balazs, LANGMUIR, 29, 16066-16074 (2013). (DOI: 10.1021/la4039182) (abstract)
Pressure dependence of Kapitza resistance at gold/water and silicon/water interfaces, A Pham and M Barisik and B Kim, JOURNAL OF CHEMICAL PHYSICS, 139, 244702 (2013). (DOI: 10.1063/1.4851395) (abstract)
Self-assembly of an amphiphilic macromolecule under spherical confinement: An efficient route to generate hollow nanospheres, AA Glagoleva and VV Vasilevskaya and K Yoshikawa and AR Khokhlov, JOURNAL OF CHEMICAL PHYSICS, 139, 244901 (2013). (DOI: 10.1063/1.4839795) (abstract)
Effect of chain flexibility on master curve behavior for diffusion coefficient, J Budzien and JV Heffernan and JD McCoy, JOURNAL OF CHEMICAL PHYSICS, 139, 244501 (2013). (DOI: 10.1063/1.4851437) (abstract)
Helium bubble bursting in tungsten, F Sefta and N Juslin and BD Wirth, JOURNAL OF APPLIED PHYSICS, 114, 243518 (2013). (DOI: 10.1063/1.4860315) (abstract)
Energetics of vacancy segregation to symmetric tilt grain boundaries in hexagonal closed pack materials, MA Bhatia and KN Solanki, JOURNAL OF APPLIED PHYSICS, 114, 244309 (2013). (DOI: 10.1063/1.4858401) (abstract)
Interfacial Dynamic Length Scales in the Glass Transition of a Model Freestanding Polymer Film and Their Connection to Cooperative Motion, RJ Lang and DS Simmons, MACROMOLECULES, 46, 9818-9825 (2013). (DOI: 10.1021/ma401525q) (abstract)
Core-shell nanowire serves as heat cable, YY Liu and WX Zhou and LM Tang and KQ Chen, APPLIED PHYSICS LETTERS, 103, 263118 (2013). (DOI: 10.1063/1.4859935) (abstract)
Mechanical behavior of water filled C60, K Min and AB Farimani and NR Aluru, APPLIED PHYSICS LETTERS, 103, 263112 (2013). (DOI: 10.1063/1.4858486) (abstract)
Molecular dynamics simulations of disjoining pressure effect in ultra- thin water film on a metal surface, H Hu and Y Sun, APPLIED PHYSICS LETTERS, 103, 263110 (2013). (DOI: 10.1063/1.4858469) (abstract)
The effect of nanoparticles on thin film elasto-hydrodynamic lubrication, H Ghaednia and H Babaei and RL Jackson and MJ Bozack and JM Khodadadi, APPLIED PHYSICS LETTERS, 103, 263111 (2013). (DOI: 10.1063/1.4858485) (abstract)
Resonant behavior in heat transfer across weak molecular interfaces, SR Sklan and PA Greaney and JC Grossman, JOURNAL OF APPLIED PHYSICS, 114, 234308 (2013). (DOI: 10.1063/1.4851035) (abstract)
Adapting SAFT-gamma perturbation theory to site-based molecular dynamics simulation. I. Homogeneous fluids, AF Ghobadi and JR Elliott, JOURNAL OF CHEMICAL PHYSICS, 139, 234104 (2013). (DOI: 10.1063/1.4838457) (abstract)
Mechanical behavior of FCC single crystals at finite temperatures in the presence of point defects, I Salehinia and DF Bahr, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 588, 340-346 (2013). (DOI: 10.1016/j.msea.2013.09.059) (abstract)
MICROSTRUCTURAL EVOLUTION OF SiC DURING MELTING PROCESS, WJ Yan and Q Xie and TH Gao and XT Guo, MODERN PHYSICS LETTERS B, 27, 1350231 (2013). (DOI: 10.1142/S021798491350231X) (abstract)
Tunable giant anisotropic diffusion of water sub-monolayers between graphene layers, L Xu and YZ Hu and TB Ma and H Wang, NANOTECHNOLOGY, 24, 505504 (2013). (DOI: 10.1088/0957-4484/24/50/505504) (abstract)
Mechanical properties of highly defective graphene: from brittle rupture to ductile fracture, LQ Xu and N Wei and YP Zheng, NANOTECHNOLOGY, 24, 505703 (2013). (DOI: 10.1088/0957-4484/24/50/505703) (abstract)
Comparison of scalable fast methods for long-range interactions, A Arnold and F Fahrenberger and C Holm and O Lenz and M Bolten and H Dachsel and R Halver and I Kabadshow and F Gahler and F Heber and J Iseringhausen and M Hofmann and M Pippig and D Potts and G Sutmann, PHYSICAL REVIEW E, 88, 063308 (2013). (DOI: 10.1103/PhysRevE.88.063308) (abstract)
Highly Shocked Polymer Bonded Explosives at a Nonplanar Interface: Hot- Spot Formation Leading to Detonation, Q An and WA Goddard and SV Zybin and A Jaramillo-Botero and TT Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 26551-26561 (2013). (DOI: 10.1021/jp404753v) (abstract)
Assembly of a Noncovalent DNA Junction on Graphene Sheets and Electron Transport Characteristics, AD Bobadilla and JM Seminario, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 26441-26453 (2013). (DOI: 10.1021/jp408692p) (abstract)
Superlubric to stick-slip sliding of incommensurate graphene flakes on graphite, MM van Wijk and M Dienwiebel and JWM Frenken and A Fasolino, PHYSICAL REVIEW B, 88, 235423 (2013). (DOI: 10.1103/PhysRevB.88.235423) (abstract)
Effect of inertia on sheared disordered solids: Critical scaling of avalanches in two and three dimensions, KM Salerno and MO Robbins, PHYSICAL REVIEW E, 88, 062206 (2013). (DOI: 10.1103/PhysRevE.88.062206) (abstract)
Atomistic investigation of structural and mechanical properties of silicon carbon nitride with different SiC/Si3N4 ratios, NB Liao and W Xue and HM Zhou and M Zhang, MATERIALS CHEMISTRY AND PHYSICS, 143, 223-227 (2013). (DOI: 10.1016/j.matchemphys.2013.08.055) (abstract)
Wetting kinetics of water nano-droplet containing non-surfactant nanoparticles: A molecular dynamics study, G Lu and H Hu and YY Duan and Y Sun, APPLIED PHYSICS LETTERS, 103, 253104 (2013). (DOI: 10.1063/1.4837717) (abstract)
Dynamics of a polyelectrolyte in simple shear flow, K Jayasree and RK Manna and D Banerjee and PBS Kumar, JOURNAL OF CHEMICAL PHYSICS, 139 (2013). (DOI: 10.1063/1.4837218) (abstract)
Revisiting dynamics near a liquid-liquid phase transition in Si and Ga: The fragile-to-strong transition, S Cajahuaringa and M de Koning and A Antonelli, JOURNAL OF CHEMICAL PHYSICS, 139 (2013). (DOI: 10.1063/1.4843415) (abstract)
High strain rate mechanical properties of a cross-linked epoxy across the glass transition, TW Sirk and KS Khare and M Karim and JL Lenhart and JW Andzelm and GB McKenna and R Khare, POLYMER, 54, 7048-7057 (2013). (DOI: 10.1016/j.polymer.2013.10.051) (abstract)
On the Mechanism of Solvation Dynamics in Imidazolium-Based Ionic Liquids, ZL Terranova and SA Corcelli, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 15659-15666 (2013). (DOI: 10.1021/jp406419y) (abstract)
Ultrafast Shock Initiation of Exothermic Chemistry in Hydrogen Peroxide, MR Armstrong and JM Zaug and N Goldman and IFW Kuo and JC Crowhurst and WM Howard and JA Carter and M Kashgarian and JM Chesser and TW Barbee and S Bastea, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 13051-13058 (2013). (DOI: 10.1021/jp407595u) (abstract)
Nanofluidic Osmotic Diodes: Theory and Molecular Dynamics Simulations, CB Picallo and S Gravelle and L Joly and E Charlaix and L Bocquet, PHYSICAL REVIEW LETTERS, 111, 244501 (2013). (DOI: 10.1103/PhysRevLett.111.244501) (abstract)
Living Clusters and Crystals from Low-Density Suspensions of Active Colloids, BM Mognetti and A Saric and S Angioletti-Uberti and A Cacciuto and C Valeriani and D Frenkel, PHYSICAL REVIEW LETTERS, 111, 245702 (2013). (DOI: 10.1103/PhysRevLett.111.245702) (abstract)
A molecular dynamics study on tensile strength and failure modes of carbon nanotube junctions, M Li and Z Kang and R Li and XH Meng and YJ Lu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, 495301 (2013). (DOI: 10.1088/0022-3727/46/49/495301) (abstract)
A combined molecular dynamics/micromechanics/finite element approach for multiscale constitutive modeling of nanocomposites with interface effects, BJ Yang and H Shin and HK Lee and H Kim, APPLIED PHYSICS LETTERS, 103, 241903 (2013). (DOI: 10.1063/1.4819383) (abstract)
Limit for thermal transport reduction in Si nanowires with nanoengineered corrugations, SE Sullivan and KH Lin and S Avdoshenko and A Strachan, APPLIED PHYSICS LETTERS, 103, 243107 (2013). (DOI: 10.1063/1.4844995) (abstract)
Nitrogen Doping Mechanism in Small Diameter Single-Walled Carbon Nanotubes: Impact on Electronic Properties and Growth Selectivity, HR Barzegar and E Gracia-Espino and T Sharifi and F Nitze and T Wagberg, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 25805-25816 (2013). (DOI: 10.1021/jp409518m) (abstract)
Tribochemistry of Phosphoric Acid Sheared between Quartz Surfaces: A Reactive Molecular Dynamics Study, DC Yue and TB Ma and YZ Hu and J Yeon and ACT van Duin and H Wang and JB Luo, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 25604-25614 (2013). (DOI: 10.1021/jp406360u) (abstract)
Enhancement of Lithium Ion Mobility in Ionic Liquid Electrolytes in Presence of Additives, A Deshpande and L Kariyawasam and P Dutta and S Banerjee, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 25343-25351 (2013). (DOI: 10.1021/jp409498w) (abstract)
Nanowire Templated Semihollow Bicontinuous Graphene Scrolls: Designed Construction, Mechanism, and Enhanced Energy Storage Performance, MY Yan and FC Wang and CH Han and XY Ma and X Xu and QY An and L Xu and CJ Niu and YL Zhao and XC Tian and P Hu and HA Wu and LQ Mai, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 18176-18182 (2013). (DOI: 10.1021/ja409027s) (abstract)
Temperature-dependent mechanical properties of single-layer molybdenum disulphide: Molecular dynamics nanoindentation simulations, JH Zhao and JW Jiang and T Rabczuk, APPLIED PHYSICS LETTERS, 103, 231913 (2013). (DOI: 10.1063/1.4844935) (abstract)
Thermal conductivity of carbon nanocoils, JH Zhao and JY Wu and JW Jiang and LX Lu and ZL Zhang and T Rabczuk, APPLIED PHYSICS LETTERS, 103, 233511 (2013). (DOI: 10.1063/1.4839396) (abstract)
Near-ideal strength in metal nanotubes revealed by atomistic simulations, MF Sun and F Xiao and C Deng, APPLIED PHYSICS LETTERS, 103, 231911 (2013). (DOI: 10.1063/1.4841995) (abstract)
Modified embedded-atom method used to derive interatomic potentials for defects and phase formation in the W-C system, PH Chen and K Nordlund, PHYSICAL REVIEW B, 88, 214101 (2013). (DOI: 10.1103/PhysRevB.88.214101) (abstract)
Conduction of water molecules through graphene bilayer, Y Qiao and X Xu and H Li, APPLIED PHYSICS LETTERS, 103, 233106 (2013). (DOI: 10.1063/1.4839255) (abstract)
Mechanical properties of bioinspired bicontinuous nanocomposites, XY Sun and QY Li and YT Gu and XQ Feng, COMPUTATIONAL MATERIALS SCIENCE, 80, 71-78 (2013). (DOI: 10.1016/j.commatsci.2013.04.012) (abstract)
Investigation of the effects of methanol presence on characteristics of sulfonated aromatic electrolyte membranes: Molecular dynamics simulations, G Bahlakeh and M Nikazar and MJ Hafezi and MM Hasani- Sadrabadi, JOURNAL OF POWER SOURCES, 243, 935-945 (2013). (DOI: 10.1016/j.jpowsour.2013.06.066) (abstract)
Exploiting hierarchy parallelism for molecular dynamics on a petascale heterogeneous system, Q Wu and CQ Yang and T Tang and LQ Xiao, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 73, 1592-1604 (2013). (DOI: 10.1016/j.jpdc.2013.07.015) (abstract)
Ultrafast viscous water flow through nanostrand-channelled graphene oxide membranes, HB Huang and ZG Song and N Wei and L Shi and YY Mao and YL Ying and LW Sun and ZP Xu and XS Peng, NATURE COMMUNICATIONS, 4, 2979 (2013). (DOI: 10.1038/ncomms3979) (abstract)
Elucidating the kinetics of twin boundaries from thermal fluctuations, DK Chen and Y Kulkarni, MRS COMMUNICATIONS, 3, 241-244 (2013). (DOI: 10.1557/mrc.2013.37) (abstract)
DL_MONTE: a general purpose program for parallel Monte Carlo simulation, JA Purton and JC Crabtree and SC Parker, MOLECULAR SIMULATION, 39, 1240-1252 (2013). (DOI: 10.1080/08927022.2013.839871) (abstract)
Electronically coarse-grained molecular dynamics using quantum Drude oscillators, AP Jones and J Crain and FS Cipcigan and VP Sokhan and M Modani and GJ Martyna, MOLECULAR PHYSICS, 111, 3465-3477 (2013). (DOI: 10.1080/00268976.2013.843032) (abstract)
Using collective variables to drive molecular dynamics simulations, G Fiorin and ML Klein and J Henin, MOLECULAR PHYSICS, 111, 3345-3362 (2013). (DOI: 10.1080/00268976.2013.813594) (abstract)
An embedded atom method potential of beryllium, A Agrawal and R Mishra and L Ward and KM Flores and W Windl, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 085001 (2013). (DOI: 10.1088/0965-0393/21/8/085001) (abstract)
Enhancing the plasticity of metallic glasses: Shear band formation, nanocomposites and nanoglasses investigated by molecular dynamics simulations, K Albe and Y Ritter and D Sopu, MECHANICS OF MATERIALS, 67, 94-103 (2013). (DOI: 10.1016/j.mechmat.2013.06.004) (abstract)
First-Principles Study of Hydrolysis Reaction Barriers in a Sodium Borosilicate Glass, P Zapol and HY He and KD Kwon and LJ Criscenti, INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE, 4, 395-407 (2013). (DOI: 10.1111/ijag.12052) (abstract)
Drug Design Benefits from Molecular Dynamics: Some Examples, JL Zhang and QC Zheng and WT Chu and HX Zhang, CURRENT COMPUTER-AIDED DRUG DESIGN, 9, 532-546 (2013). (DOI: 10.2174/15734099113099990024) (abstract)
Implementing molecular dynamics on hybrid high performance computers- Three-body potentials, WM Brown and M Yamada, COMPUTER PHYSICS COMMUNICATIONS, 184, 2785-2793 (2013). (DOI: 10.1016/j.cpc.2013.08.002) (abstract)
Huge-scale molecular dynamics simulation of multibubble nuclei, H Watanabe and M Suzuki and N Ito, COMPUTER PHYSICS COMMUNICATIONS, 184, 2775-2784 (2013). (DOI: 10.1016/j.cpc.2013.07.023) (abstract)
MMonCa: An Object Kinetic Monte Carlo simulator for damage irradiation evolution and defect diffusion, I Martin-Bragado and A Rivera and G Valles and JL Gomez-Selles and MJ Caturla, COMPUTER PHYSICS COMMUNICATIONS, 184, 2703-2710 (2013). (DOI: 10.1016/j.cpc.2013.07.011) (abstract)
A flexible algorithm for calculating pair interactions on SIMD architectures, S Pall and B Hess, COMPUTER PHYSICS COMMUNICATIONS, 184, 2641-2650 (2013). (DOI: 10.1016/j.cpc.2013.06.003) (abstract)
Influence of water on the tensile properties of amorphous silica: a reactive molecular dynamics simulation, YA Zhang and JY Tao and X Chen and B Liu, ACTA PHYSICA SINICA, 62, 246801 (2013). (DOI: 10.7498/aps.62.246801) (abstract)
Growth Dynamics for DNA-Guided Nanoparticle Crystallization, S Dhakal and KL Kohlstedt and GC Schatz and CA Mirkin and MO de la Cruz, ACS NANO, 7, 10948-10959 (2013). (DOI: 10.1021/nn404476f) (abstract)
On the inner workings of Monte Carlo codes, D Dubbeldam and A Torres- Knoop and KS Walton, MOLECULAR SIMULATION, 39, 1253-1292 (2013). (DOI: 10.1080/08927022.2013.819102) (abstract)
Experiences with the publicly available multipurpose simulation code, Music, S Chempath and T Duren and L Sarkisov and RQ Snurr, MOLECULAR SIMULATION, 39, 1195-1204 (2013). (DOI: 10.1080/08927022.2013.819103) (abstract)
MCCCS Towhee: a tool for Monte Carlo molecular simulation, MG Martin, MOLECULAR SIMULATION, 39, 1184-1194 (2013). (DOI: 10.1080/08927022.2013.828208) (abstract)
Overview of MedeA (R)-GIBBS capabilities for thermodynamic property calculation and VLE behaviour description of pure compounds and mixtures: application to polar compounds generated from ligno-cellulosic biomass, M Yiannourakou and P Ungerer and B Leblanc and N Ferrando and JM Teuler, MOLECULAR SIMULATION, 39, 1165-1183 (2013). (DOI: 10.1080/08927022.2013.830182) (abstract)
Coarse-grained simulation of molecular mechanisms of recovery in thermally activated shape-memory polymers, BC Abberton and WK Liu and S Keten, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 2625-2637 (2013). (DOI: 10.1016/j.jmps.2013.08.003) (abstract)
Atomistic modeling of He embrittlement at grain boundaries of alpha-Fe: a common feature over different grain boundaries, T Suzudo and M Yamaguchi and T Tsuru, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 085013 (2013). (DOI: 10.1088/0965-0393/21/8/085013) (abstract)
Modified embedded-atom method interatomic potentials for pure Y and the V-Pd-Y ternary system, WS Ko and BJ Lee, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 085008 (2013). (DOI: 10.1088/0965-0393/21/8/085008) (abstract)
Atomistic Simulations of Ultrashort Pulsed Laser Ablation of Polycrystalline Diamond, ZQ Li and J Wang and T Sun, CURRENT NANOSCIENCE, 9, 804-811 (2013). (DOI: 10.2174/157341371130900098) (abstract)
A refined parameterization of the analytical Cd-Zn-Te bond-order potential, DK Ward and XW Zhou and BM Wong and FP Doty, JOURNAL OF MOLECULAR MODELING, 19, 5469-5477 (2013). (DOI: 10.1007/s00894-013-2004-8) (abstract)
A molecular dynamics study on the effect of thermostat selection on the physical behavior of water molecules inside single walled carbon nanotubes, TVS Krishnan and JS Babu and SP Sathian, JOURNAL OF MOLECULAR LIQUIDS, 188, 42-48 (2013). (DOI: 10.1016/j.molliq.2013.09.015) (abstract)
From atoms to product reliability: toward a generalized multiscale simulation approach, L Gerrer and SL Ling and SM Amoroso and P Asenov and AL Shluger and A Asenov, JOURNAL OF COMPUTATIONAL ELECTRONICS, 12, 638-650 (2013). (DOI: 10.1007/s10825-013-0513-4) (abstract)
Crystallisation of ice in charged Pt nanochannel, XX Zhang and YJ Lu and M Chen, MOLECULAR PHYSICS, 111, 3808-3814 (2013). (DOI: 10.1080/00268976.2013.793830) (abstract)
Probing the Statistical Validity of the Ductile-to-Brittle Transition in Metallic Nanowires Using GPU Computing, WR French and AK Pervaje and AP Santos and CR Iacovella and PT Cummings, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 5558-5566 (2013). (DOI: 10.1021/ct400885z) (abstract)
Reconsidering Dispersion Potentials: Reduced Cutoffs in Mesh-Based Ewald Solvers Can Be Faster Than Truncation, RE Isele-Holder and W Mitchell and JR Hammond and A Kohlmeyer and AE Ismail, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 5412-5420 (2013). (DOI: 10.1021/ct4004614) (abstract)
GPU-accelerated Gibbs ensemble Monte Carlo simulations of Lennard- Jonesium, J Mick and E Hailat and V Russo and K Rushaidat and L Schwiehert and J Potoff, COMPUTER PHYSICS COMMUNICATIONS, 184, 2662-2669 (2013). (DOI: 10.1016/j.cpc.2013.06.020) (abstract)
Micro-scale modeling of excited granular ship cargos: A numerical approach, CC Spandonidis and KJ Spyrou, OCEAN ENGINEERING, 74, 22-36 (2013). (DOI: 10.1016/j.oceaneng.2013.09.015) (abstract)
Boundary slip and interfacial friction properties of confined-water flow on graphene under electrowetting, ZQ Zhang and HF Ye and GG Cheng and YG Meng and JN Ding and ZY Ling, NEW CARBON MATERIALS, 28, 475-479 (2013). (abstract)
Permeance of H-2 through porous graphene from molecular dynamics, HJ Liu and S Dai and DE Jiang, SOLID STATE COMMUNICATIONS, 175, 101-105 (2013). (DOI: 10.1016/j.ssc.2013.07.004) (abstract)
NSF cyberinfrastructures: A new paradigm for advancing materials simulation, EB Tadmor and RS Elliott and SR Phillpot and SB Sinnott, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 17, 298-304 (2013). (DOI: 10.1016/j.cossms.2013.10.004) (abstract)
Atomistic simulations of metallic microstructures, D Farkas, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 17, 284-297 (2013). (DOI: 10.1016/j.cossms.2013.11.002) (abstract)
Considerations for choosing and using force fields and interatomic potentials in materials science and engineering, CA Becker and F Tavazza and ZT Trautt and RAB de Macedo, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 17, 277-283 (2013). (DOI: 10.1016/j.cossms.2013.10.001) (abstract)
Developing community codes for materials modeling, SJ Plimpton and JD Gale, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 17, 271-276 (2013). (DOI: 10.1016/j.cossms.2013.09.005) (abstract)
Granular flow in pebble-bed nuclear reactors: Scaling, dust generation, and stress, CH Rycroft and A Dehbi and T Lind and S Guntay, NUCLEAR ENGINEERING AND DESIGN, 265, 69-84 (2013). (DOI: 10.1016/j.nucengdes.2013.07.010) (abstract)
Expansion dynamics of a self-avoiding polymer in a cylindrical pore, Y Jung and C Jeon and M Ha and BY Ha, EPL, 104, 68003 (2013). (DOI: 10.1209/0295-5075/104/68003) (abstract)
Molecular simulations of self-assembly processes of amphiphiles in dilute solutions: the challenge for quantitative modelling, A Jusufi, MOLECULAR PHYSICS, 111, 3182-3192 (2013). (DOI: 10.1080/00268976.2013.826394) (abstract)
Analysis of Molecular Clusters in Simulations of Lithium-Ion Battery Electrolytes, CM Tenney and RT Cygan, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 24673-24684 (2013). (DOI: 10.1021/jp4039122) (abstract)
Molecular Simulation of Water Extraction into a Tri-n- Butylphosphate/n-Dodecane Solution, XG Ye and ST Cui and VF de Almeida and B Khomami, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 14835-14841 (2013). (DOI: 10.1021/jp409332b) (abstract)
Nematic-Field-Driven Positioning of Particles in Liquid Crystal Droplets, JK Whitmer and XG Wang and F Mondiot and DS Miller and NL Abbott and JJ de Pablo, PHYSICAL REVIEW LETTERS, 111, 227801 (2013). (DOI: 10.1103/PhysRevLett.111.227801) (abstract)
Molecular Mechanism of Stabilization of Thin Films for Improved Water Evaporation Protection, G Yiapanis and AJ Christofferson and M Plazzer and MP Weir and EL Prime and GG Qiao and DH Solomon and I Yarovsky, LANGMUIR, 29, 14451-14459 (2013). (DOI: 10.1021/la402275p) (abstract)
Ab Initio Crystallization of Alkanes: Structure and Kinetics of Nuclei Formation, H Zerze and J Mittal and AJ McHugh, MACROMOLECULES, 46, 9151-9157 (2013). (DOI: 10.1021/ma401836b) (abstract)
Investigation of temperature and pressure dependent equilibrium and transport properties of liquid acetone by molecular dynamics simulation, MH Ghatee and S Taslimian, FLUID PHASE EQUILIBRIA, 358, 226-232 (2013). (DOI: 10.1016/j.fluid.2013.08.015) (abstract)
Viscosity of liquid systems involving hydrogenated and fluorinated substances: Liquid mixtures of (hexane plus perfluorohexane), P Morgado and J Black and JB Lewis and CR Iacovella and C McCabe and LFG Martins and EJM Filipe, FLUID PHASE EQUILIBRIA, 358, 161-165 (2013). (DOI: 10.1016/j.fluid.2013.07.060) (abstract)
Pathway for a low-temperature deposition of alpha-Al2O3: A molecular dynamics study, J Houska, SURFACE & COATINGS TECHNOLOGY, 235, 333-341 (2013). (DOI: 10.1016/j.surfcoat.2013.07.062) (abstract)
Compressibility and pressure correlations in isotropic solids and fluids, JP Wittmer and H Xu and P Polinska and C Gillig and J Helfferich and F Weysser and J Baschnagel, EUROPEAN PHYSICAL JOURNAL E, 36, 1-17 (2013). (DOI: 10.1140/epje/i2013-13131-y) (abstract)
Twin Induced Sensitivity Enhancement of HMX versus Shock: A Molecular Reactive Force Field Simulation, YS Wen and XG Xue and XQ Zhou and F Guo and XP Long and Y Zhou and HZ Li and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 24368-24374 (2013). (DOI: 10.1021/jp4072795) (abstract)
Phase separation of mixed polymer brushes on surfaces with nonuniform curvature, C Tung and A Cacciuto, JOURNAL OF CHEMICAL PHYSICS, 139, 194902 (2013). (DOI: 10.1063/1.4829638) (abstract)
Computational study of imperfect networks using a coarse-grained model, YR Sliozberg and TL Chantawansri, JOURNAL OF CHEMICAL PHYSICS, 139, 194904 (2013). (DOI: 10.1063/1.4832140) (abstract)
Thermal stability of idealized folded carbyne loops, SW Cranford, NANOSCALE RESEARCH LETTERS, 8 (2013). (DOI: 10.1186/1556-276X-8-490) (abstract)
Surface Composition/Organization of Ionic Liquids with Au Nanoparticles Revealed by High-Sensitivity Low-Energy Ion Scattering, A Kauling and G Ebeling and J Morais and A Padua and T Grehl and HH Brongersma and J Dupont, LANGMUIR, 29, 14301-14306 (2013). (DOI: 10.1021/la403388b) (abstract)
Efficient parallelization of short-range molecular dynamics simulations on many-core systems, R Meyer, PHYSICAL REVIEW E, 88, 053309 (2013). (DOI: 10.1103/PhysRevE.88.053309) (abstract)
The interplay between strain and size effects on the thermal conductance of grain boundaries in graphene, SJ Tang and Y Kulkarni, APPLIED PHYSICS LETTERS, 103, 213113 (2013). (DOI: 10.1063/1.4833636) (abstract)
Structure of nanoscale gas bubbles in metals, A Caro and D Schwen and E Martinez, APPLIED PHYSICS LETTERS, 103, 213115 (2013). (DOI: 10.1063/1.4833775) (abstract)
A transition from localized shear banding to homogeneous superplastic flow in nanoglass, S Adibi and ZD Sha and PS Branicio and SP Joshi and ZS Liu and YW Zhang, APPLIED PHYSICS LETTERS, 103, 211905 (2013). (DOI: 10.1063/1.4833018) (abstract)
Molecular Dynamics Simulation of Benzene in Graphite and Amorphous Carbon Slit Pores, YD Fomin, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 2615-2624 (2013). (DOI: 10.1002/jcc.23429) (abstract)
Curvature Effects on the Interfacial Capacitance of Carbon Nanotubes in an Ionic Liquid, E Paek and AJ Pak and GS Hwang, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 23539-23546 (2013). (DOI: 10.1021/jp408085w) (abstract)
Superionic behavior in polyethylene-oxide-based single-ion conductors, KJ Lin and JK Maranas, PHYSICAL REVIEW E, 88, 052602 (2013). (DOI: 10.1103/PhysRevE.88.052602) (abstract)
Traction and nonequilibrium phase behavior of confined sheared liquids at high pressure, C Gattinoni and DM Heyes and CD Lorenz and D Dini, PHYSICAL REVIEW E, 88, 052406 (2013). (DOI: 10.1103/PhysRevE.88.052406) (abstract)
Do Transport Properties of Entangled Linear Polymers Scale with Excess Entropy?, E Voyiatzis and F Muller-Plathe and MC Bohm, MACROMOLECULES, 46, 8710-8723 (2013). (DOI: 10.1021/ma401617z) (abstract)
Computational Study of Nanoparticle Dispersion and Spatial Distribution in Polymer Matrix under Oscillatory Shear Flow, YL Chen and L Liu and QY Yang and SP Wen and LQ Zhang and CL Zhong, LANGMUIR, 29, 13932-13942 (2013). (DOI: 10.1021/la4028496) (abstract)
Size-dependent elasticity of amorphous silica nanowire: A molecular dynamics study, FL Yuan and LP Huang, APPLIED PHYSICS LETTERS, 103, 201905 (2013). (DOI: 10.1063/1.4830038) (abstract)
Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 1. Molecular Dynamics Simulations, TT Qi and CW Bauschlicher and JW Lawson and TG Desai and EJ Reed, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 11115-11125 (2013). (DOI: 10.1021/jp4081096) (abstract)
Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds, KL Joshi and S Raman and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 3792-3797 (2013). (DOI: 10.1021/jz4019223) (abstract)
Toward Determination of the New Hydrogen Hydrate Clathrate Structures, GS Smirnov and VV Stegailov, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 3560-3564 (2013). (DOI: 10.1021/jz401669d) (abstract)
Molecular Simulation of Electrolyte-Induced Interfacial Interaction between SDS/Graphene Assemblies, B Wu and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 23216-23223 (2013). (DOI: 10.1021/jp4038842) (abstract)
Ellipsoidal Janus Nanoparticles Adsorbed at the Water-Oil Interface: Some Evidence of Emergent Behavior, XC Luu and J Yu and A Striolo, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 13922-13929 (2013). (DOI: 10.1021/jp407495z) (abstract)
Correspondence between Cluster-Ion and Bulk Solution Thermodynamic Properties: On the Validity of the Cluster-Pair-Based Approximation, L Vlcek and AA Chialvo and JM Simonson, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 11328-11338 (2013). (DOI: 10.1021/jp408632e) (abstract)
Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 2. Elementary Reaction Paths, CW Bauschlicher and TT Qi and EJ Reed and A Lenfant and JW Lawson and TG Desai, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 11126-11135 (2013). (DOI: 10.1021/jp408113w) (abstract)
Thermal transpiration through single walled carbon nanotubes and graphene channels, JF Thekkethala and SP Sathian, JOURNAL OF CHEMICAL PHYSICS, 139, 174712 (2013). (DOI: 10.1063/1.4828705) (abstract)
Effect of confinement on the solid-liquid coexistence of Lennard-Jones Fluid, CK Das and JK Singh, JOURNAL OF CHEMICAL PHYSICS, 139, 174706 (2013). (DOI: 10.1063/1.4827397) (abstract)
Fracture and buckling of piezoelectric nanowires subject to an electric field, J Zhang and CY Wang and S Adhikari, JOURNAL OF APPLIED PHYSICS, 114, 174306 (2013). (DOI: 10.1063/1.4829277) (abstract)
Microsegregation effects on the thermal conductivity of silicon- germanium alloys, Y Lee and GS Hwang, JOURNAL OF APPLIED PHYSICS, 114, 174910 (2013). (DOI: 10.1063/1.4828884) (abstract)
Thermal transport in lattice-constrained 2D hybrid graphene heterostructures, J Song and NV Medhekar, JOURNAL OF PHYSICS-CONDENSED MATTER, 25, 445007 (2013). (DOI: 10.1088/0953-8984/25/44/445007) (abstract)
Transiting the Molecular Potential Energy Surface along Low Energy Pathways: The TRREAT Algorithm, C Campana and RE Miller, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 2502-2513 (2013). (DOI: 10.1002/jcc.23408) (abstract)
Effect of Water on Structural and Frictional Properties of Self Assembled Monolayers, L Ramin and A Jabbarzadeh, LANGMUIR, 29, 13367-13378 (2013). (DOI: 10.1021/la403321a) (abstract)
Effects of loading mode and orientation on deformation mechanism of graphene nano-ribbons, YJ Sun and F Ma and YH Huang and TW Hu and KW Xu and PK Chu, APPLIED PHYSICS LETTERS, 103, 191906 (2013). (DOI: 10.1063/1.4829480) (abstract)
Effect of triangular vacancy defect on thermal conductivity and thermal rectification in graphene nanoribbons, P Yang and XL Li and YF Zhao and HY Yang and ST Wang, PHYSICS LETTERS A, 377, 2141-2146 (2013). (DOI: 10.1016/j.physleta.2013.05.058) (abstract)
Molecular modeling of crosslinked graphene-epoxy nanocomposites for characterization of elastic constants and interfacial properties, R Rahman and A Haque, COMPOSITES PART B-ENGINEERING, 54, 353-364 (2013). (DOI: 10.1016/j.compositesb.2013.05.034) (abstract)
Homoepitaxial growth of non-polar AlN crystals using molecular dynamics simulations, J Leathersich and P Suvarna and M Tungare and F Shahedipour-Sandvik, SURFACE SCIENCE, 617, 36-41 (2013). (DOI: 10.1016/j.susc.2013.07.017) (abstract)
A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium, DY Lin and Y Wang and SL Shang and ZP Lu and ZK Liu and XD Hui, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 56, 2071-2080 (2013). (DOI: 10.1007/s11433-013-5219-x) (abstract)
Nanorings and rods interconnected by self-assembly mimicking an artificial network of neurons, MV Escarcega-Bobadilla and GA Zelada- Guillen and SV Pyrlin and M Wegrzyn and MMD Ramos and E Gimenez and A Stewart and G Maier and AW Kleij, NATURE COMMUNICATIONS, 4, 2648 (2013). (DOI: 10.1038/ncomms3648) (abstract)
Simulation Study of the Structure and Phase Behavior of Ceramide Bilayers and the Role of Lipid Headgroup Chemistry, S Guo and TC Moore and CR Iacovella and LA Strickland and C McCabe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 5116-5126 (2013). (DOI: 10.1021/ct400431e) (abstract)
Studying the elastic properties of nanocrystalline copper using a model of randomly packed uniform grains, GJJ Gao and YJ Wang and S Ogata, COMPUTATIONAL MATERIALS SCIENCE, 79, 56-62 (2013). (DOI: 10.1016/j.commatsci.2013.05.053) (abstract)
Polymer-Induced Inverse-Temperature Crystallization of Nanoparticles on a Substrate, XZ Cao and H Merlitz and CX Wu and JU Sommer, ACS NANO, 7, 9920-9926 (2013). (DOI: 10.1021/nn4037738) (abstract)
Large Counterions Boost the Solubility and Renormalized Charge of Suspended Nanoparticles, GI Guerrero-Garcia and P Gonzalez-Mozuelos and MO de la Cruz, ACS NANO, 7, 9714-9723 (2013). (DOI: 10.1021/nn404477b) (abstract)
Hot spot and temperature analysis of shocked hydrocarbon polymer foams using molecular dynamics simulation, JMD Lane and GS Grest and TR Mattsson, COMPUTATIONAL MATERIALS SCIENCE, 79, 873-876 (2013). (DOI: 10.1016/j.commatsci.2013.06.044) (abstract)
Effect of defects on the local shell buckling and post-buckling behavior of single and multi-walled carbon nanotubes, M Eftekhari and S Mohammadi and AR Khoei, COMPUTATIONAL MATERIALS SCIENCE, 79, 736-744 (2013). (DOI: 10.1016/j.commatsci.2013.07.034) (abstract)
A molecular dynamics study of the Si-nanowire@carbon-nanotube nanocomposite with sp(3) interfacial bonding, J Wu and KW Zhang and XY Peng and SM Li and LZ Sun and JX Zhong, COMPUTATIONAL MATERIALS SCIENCE, 79, 650-655 (2013). (DOI: 10.1016/j.commatsci.2013.07.029) (abstract)
Surface and interface controlled yielding and plasticity in fivefold twinned Ag nanowires, MF Sun and RG Cao and F Xiao and C Deng, COMPUTATIONAL MATERIALS SCIENCE, 79, 289-295 (2013). (DOI: 10.1016/j.commatsci.2013.06.021) (abstract)
Grain size effect on microstructural properties of 3D nanocrystalline magnesium under tensile deformation, A Moitra, COMPUTATIONAL MATERIALS SCIENCE, 79, 247-251 (2013). (DOI: 10.1016/j.commatsci.2013.05.051) (abstract)
Particularities of nucleation and growth of the B2-phase: Results of simulations for the Al50Ni50 alloy, A Ovrutsky and A Prokhoda, COMPUTATIONAL MATERIALS SCIENCE, 79, 193-200 (2013). (DOI: 10.1016/j.commatsci.2013.05.045) (abstract)
Enhanced mechanical properties of carbon nanotube networks by mobile and discrete binders, C Wang and LF Wang and ZP Xu, CARBON, 64, 237-244 (2013). (DOI: 10.1016/j.carbon.2013.07.058) (abstract)
Design maps for cellular uptake of gene nanovectors by computer simulation, HM Ding and YQ Ma, BIOMATERIALS, 34, 8401-8407 (2013). (DOI: 10.1016/j.biomaterials.2013.06.067) (abstract)
Nanotwins in nanocrystalline Mg-Al alloys: an insight from high- resolution TEM and molecular dynamics simulation, M Pozuelo and SN Mathaudhu and S Kim and B Li and WH Kao and JM Yang, PHILOSOPHICAL MAGAZINE LETTERS, 93, 640-647 (2013). (DOI: 10.1080/09500839.2013.833353) (abstract)
Scalability study of molecular dynamics simulation on Godson-T many- core architecture, L Peng and GM Tan and RK Kalia and A Nakano and P Vashishta and DR Fan and H Zhang and FL Song, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 73, 1469-1482 (2013). (DOI: 10.1016/j.jpdc.2012.07.007) (abstract)
Thermal conductivity and tensile response of defective graphene: A molecular dynamics study, B Mortazavi and S Ahzi, CARBON, 63, 460-470 (2013). (DOI: 10.1016/j.carbon.2013.07.017) (abstract)
Simulation of Platelets Suspension Flowing Through a Stenosis Model Using a Dissipative Particle Dynamics Approach, JS Soares and C Gao and Y Alemu and M Slepian and D Bluestein, ANNALS OF BIOMEDICAL ENGINEERING, 41, 2318-2333 (2013). (DOI: 10.1007/s10439-013-0829-z) (abstract)
Adhesion between two radially collapsed single-walled carbon nanotubes, C Zhang and L Chen and SH Chen, ACTA MECHANICA, 224, 2759-2770 (2013). (DOI: 10.1007/s00707-013-0894-2) (abstract)
A molecular dynamics simulation of 3D rough lubricated contact, X Zheng and HT Zhu and AK Tieu and B Kosasih, TRIBOLOGY INTERNATIONAL, 67, 217-221 (2013). (DOI: 10.1016/j.triboint.2013.07.015) (abstract)
Molecular dynamics simulation of cross-linked urea-formaldehyde polymers for self-healing nanocomposites: prediction of mechanical properties and glass transition temperature, B Arab and A Shokuhfar, JOURNAL OF MOLECULAR MODELING, 19, 5053-5062 (2013). (DOI: 10.1007/s00894-013-1996-4) (abstract)
Critical Scales Govern the Mechanical Fragmentation Mechanisms of Biomolecular Assemblies, M Sullivan and S Keten, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, 061010 (2013). (DOI: 10.1115/1.4023681) (abstract)
Molecular dynamics simulation of chains mobility in polyethylene crystal, VI Sultanov and VV Atrazhev and DV Dmitriev and SF Burlatsky, JETP LETTERS, 98, 294-297 (2013). (DOI: 10.1134/S0021364013180112) (abstract)
MD simulation and evaluation of the self-diffusion coefficients in aqueous NaCl solutions at different temperatures and concentrations, A Ghaffari and A Rahbar-Kelishami, JOURNAL OF MOLECULAR LIQUIDS, 187, 238-245 (2013). (DOI: 10.1016/j.molliq.2013.08.004) (abstract)
Thermal stability of water up to super-critical states: Application of the singular value decomposition and grund functions, PJ di Dio, JOURNAL OF MOLECULAR LIQUIDS, 187, 206-217 (2013). (DOI: 10.1016/j.molliq.2013.07.013) (abstract)
Microstructure versus Flaw: Mechanisms of Failure and Strength in Nanostructures, XW Gu and ZX Wu and YW Zhang and DJ Srolovitz and JR Greer, NANO LETTERS, 13, 5703-5709 (2013). (DOI: 10.1021/nl403453h) (abstract)
Lithium diffusion in silicon and induced structure disorder: A molecular dynamics study, HY Wang and X Ji and C Chen and K Xu and L Miao, AIP ADVANCES, 3, 112102 (2013). (DOI: 10.1063/1.4829440) (abstract)
Anomalous structural evolution and liquid fragility signatures in Cu-Zr and Cu-Hf liquids and glasses, NA Mauro and AJ Vogt and ML Johnson and JC Bendert and R Soklaski and L Yang and KF Kelton, ACTA MATERIALIA, 61, 7411-7421 (2013). (DOI: 10.1016/j.actamat.2013.08.047) (abstract)
Assessment of structures and stabilities of defect clusters and surface energies predicted by nine interatomic potentials for UO2, SA Taller and XM Bai, JOURNAL OF NUCLEAR MATERIALS, 443, 84-98 (2013). (DOI: 10.1016/j.jnucmat.2013.06.038) (abstract)
Nanoparticulated Dense and Stress-Free Ceramic Thick Film for Material Integration, Y Imanaka and H Amada and F Kumasaka and N Takahashi and T Yamasaki and M Ohfuchi and C Kaneta, ADVANCED ENGINEERING MATERIALS, 15, 1129-1135 (2013). (DOI: 10.1002/adem.201300174) (abstract)
Virtual model validation of complex multiscale systems: Applications to nonlinear elastostatics, JT Oden and EE Prudencio and PT Bauman, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 266, 162-184 (2013). (DOI: 10.1016/j.cma.2013.07.011) (abstract)
Molecular Dynamics Simulation of Damage to Coiled Carbon Nanotubes under C Ion Irradiation, B Zhou and W Zhang and WB Gong and S Wang and CL Ren and CB Wang and ZY Zhu and P Huai, CHINESE PHYSICS LETTERS, 30, 113402 (2013). (DOI: 10.1088/0256-307X/30/11/113402) (abstract)
Molecular Simulation of Adsorption in Microporous Materials, M Yiannourakou and P Ungerer and B Leblanc and X Rozanska and P Saxe and S Vidal-Gilbert and F Gouth and F Montel, OIL & GAS SCIENCE AND TECHNOLOGY-REVUE D IFP ENERGIES NOUVELLES, 68, 977-994 (2013). (DOI: 10.2516/ogst/2013134) (abstract)
Phonon Transport of Rough Si/Ge Superlattice Nanotubes, YH Jing and M Hu, CMC-COMPUTERS MATERIALS & CONTINUA, 38, 43-59 (2013). (abstract)
Bandgap Opening in Metallic Carbon Nanotubes Due to Silicon Adatoms, BB Kappes and CV Ciobanu, CMC-COMPUTERS MATERIALS & CONTINUA, 38, 1-16 (2013). (abstract)
An atomistic modeling of He bubble stability at grain boundaries in alpha-Fe, T Suzudo and T Tsuru and M Yamaguchi and H Kaburaki, JOURNAL OF NUCLEAR MATERIALS, 442, S655-S659 (2013). (DOI: 10.1016/j.jnucmat.2013.03.082) (abstract)
The effects of temperature on (001)< 1 1 0 > crack propagation in bcc iron, VA Borodin and PV Vladimirov and A Moslang, JOURNAL OF NUCLEAR MATERIALS, 442, S612-S617 (2013). (DOI: 10.1016/j.jnucmat.2012.10.035) (abstract)
Nonlinear mechanics of thermoreversibly associating dendrimer glasses, A Srikanth and RS Hoy and BC Rinderspacher and JW Andzelm, PHYSICAL REVIEW E, 88, 042607 (2013). (DOI: 10.1103/PhysRevE.88.042607) (abstract)
Slow relaxation in structure-forming ferrofluids, A Sreekumari and P Ilg, PHYSICAL REVIEW E, 88, 42315 (2013). (DOI: 10.1103/PhysRevE.88.042315) (abstract)
The peeling behaviour of a graphene sheet on a nano-scale corrugated surface, H Chen and SH Chen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, 435305 (2013). (DOI: 10.1088/0022-3727/46/43/435305) (abstract)
Interfacial Properties of Oxidized Polystyrene and Its Interaction with Water, S Bekele and M Tsige, LANGMUIR, 29, 13230-13238 (2013). (DOI: 10.1021/la403099e) (abstract)
Shock response of single crystal and nanocrystalline pentaerythritol tetranitrate: Implications to hotspot formation in energetic materials, Y Cai and FP Zhao and Q An and HA Wu and WA Goddard and SN Luo, JOURNAL OF CHEMICAL PHYSICS, 139, 164704 (2013). (DOI: 10.1063/1.4825400) (abstract)
Dislocation-induced acoustic nonlinearity parameter in crystalline solids, ZM Chen and JM Qu, JOURNAL OF APPLIED PHYSICS, 114, 164906 (2013). (DOI: 10.1063/1.4826523) (abstract)
Interdiffusion of Ni-Al multilayers: A continuum and molecular dynamics study, RG Xu and ML Falk and TP Weihs, JOURNAL OF APPLIED PHYSICS, 114, 163511 (2013). (DOI: 10.1063/1.4826527) (abstract)
High-pressure melting of tantalum from the modified Z method, SC Wang and HF Liu and GM Zhang and HF Song, JOURNAL OF APPLIED PHYSICS, 114, 163514 (2013). (DOI: 10.1063/1.4827857) (abstract)
Molecular dynamics simulations of shock waves in cis-1,4-polybutadiene melts, L He and TD Sewell and DL Thompson, JOURNAL OF APPLIED PHYSICS, 114, 163517 (2013). (DOI: 10.1063/1.4824546) (abstract)
Thermal conductivity of nanocrystalline SiGe alloys using molecular dynamics simulations, CA da Cruz and NA Katcho and N Mingo and RGA Veiga, JOURNAL OF APPLIED PHYSICS, 114, 164310 (2013). (DOI: 10.1063/1.4826526) (abstract)
Detailed atomistic simulation of the nano-sorption and nano-diffusivity of water, tyrosol, vanillic acid, and p-coumaric acid in single wall carbon nanotubes, A Anastassiou and EK Karahaliou and O Alexiadis and VG Mavrantzas, JOURNAL OF CHEMICAL PHYSICS, 139, 164711 (2013). (DOI: 10.1063/1.4825397) (abstract)
Orbital-Free Density-Functional Theory Simulations of the Dynamic Structure Factor of Warm Dense Aluminum, TG White and S Richardson and BJB Crowley and LK Pattison and JWO Harris and G Gregori, PHYSICAL REVIEW LETTERS, 111, 175002 (2013). (DOI: 10.1103/PhysRevLett.111.175002) (abstract)
Electrostatic complexation of linear polyelectrolytes with soft spherical nanoparticles, QQ Cao and M Bachmann, CHEMICAL PHYSICS LETTERS, 586, 51-55 (2013). (DOI: 10.1016/j.cplett.2013.09.014) (abstract)
Double Resolution Model for Studying TMAO/Water Effective Interactions, L Larini and JE Shea, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 13268-13277 (2013). (DOI: 10.1021/jp403635g) (abstract)
Structure of Pd/Au Alloy Nanoparticles from a Density Functional Theory-Based Embedded-Atom Potential, R Marchal and A Genest and S Kruger and N Rosch, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 21810-21822 (2013). (DOI: 10.1021/jp4061686) (abstract)
Structural evolution and kinetics in Cu-Zr metallic liquids from molecular dynamics simulations, L Ward and D Miracle and W Windl and ON Senkov and K Flores, PHYSICAL REVIEW B, 88, 134205 (2013). (DOI: 10.1103/PhysRevB.88.134205) (abstract)
Excess-Entropy Scaling for Gas Diffusivity in Nanoporous Materials, Y Liu and J Fu and JZ Wu, LANGMUIR, 29, 12997-13002 (2013). (DOI: 10.1021/la403082q) (abstract)
A molecular dynamics simulation of DNA damage induction by ionizing radiation, RM Abolfath and DJ Carlson and ZJ Chen and R Nath, PHYSICS IN MEDICINE AND BIOLOGY, 58, 7143-7157 (2013). (DOI: 10.1088/0031-9155/58/20/7143) (abstract)
Unified interatomic potential and energy barrier distributions for amorphous oxides, JP Trinastic and R Hamdan and Y Wu and L Zhang and HP Cheng, JOURNAL OF CHEMICAL PHYSICS, 139, 154506 (2013). (DOI: 10.1063/1.4825197) (abstract)
Thermal conductivity of hybrid graphene/silicon heterostructures, YH Jing and M Hu and LC Guo, JOURNAL OF APPLIED PHYSICS, 114, 153518 (2013). (DOI: 10.1063/1.4826492) (abstract)
Viscoelasticity of stepped interfaces, SA Skirlo and MJ Demkowicz, APPLIED PHYSICS LETTERS, 103, 171908 (2013). (DOI: 10.1063/1.4827103) (abstract)
Effects of nano-scale grain boundaries in Cu on its Bauschinger's effect and response to cyclic deformation, D Zhu and H Zhang and DY Li, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 583, 140-150 (2013). (DOI: 10.1016/j.msea.2013.06.050) (abstract)
First-Principles-Based Reaction Kinetics for Decomposition of Hot, Dense Liquid TNT from ReaxFF Multiscale Reactive Dynamics Simulations, N Rom and B Hirshberg and Y Zeiri and D Furman and SV Zybin and WA Goddard and R Kosloff, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 21043-21054 (2013). (DOI: 10.1021/jp404907b) (abstract)
New Layered Structures of Cuprous Chalcogenides as Thin Film Solar Cell Materials: Cu2Te and Cu2Se, MC Nguyen and JH Choi and X Zhao and CZ Wang and ZY Zhang and KM Ho, PHYSICAL REVIEW LETTERS, 111, 165502 (2013). (DOI: 10.1103/PhysRevLett.111.165502) (abstract)
Toward Generating Low-Friction Nanoengineered Surfaces with Liquid- Vapor Interfaces, X Yong and LT Zhang, LANGMUIR, 29, 12623-12627 (2013). (DOI: 10.1021/la402653f) (abstract)
Buckling-induced dislocation emission in thin films on substrates, A Ruffini and J Durinck and J Colin and C Coupeau and J Grilhe, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 50, 3717-3722 (2013). (DOI: 10.1016/j.ijsolstr.2013.07.015) (abstract)
On the heredity and evolution of icosahedral clusters during the rapid solidification of liquid Cu50Zr50 alloys, DD Wen and P Peng and YQ Jiang and RS Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 378, 61-70 (2013). (DOI: 10.1016/j.jnoncrysol.2013.06.010) (abstract)
Ice nucleation by electric surface fields of varying range and geometry, JY Yan and GN Patey, JOURNAL OF CHEMICAL PHYSICS, 139, 144501 (2013). (DOI: 10.1063/1.4824139) (abstract)
Size dependent elastic moduli of CdSe nanocrystal superlattices predicted from atomistic and coarse grained models, MB Zanjani and JR Lukes, JOURNAL OF CHEMICAL PHYSICS, 139, 144702 (2013). (DOI: 10.1063/1.4822039) (abstract)
Percolation of high-density polymer regions in nanocomposites: The underlying property for mechanical reinforcement, V Padmanabhan, JOURNAL OF CHEMICAL PHYSICS, 139, 144904 (2013). (DOI: 10.1063/1.4824765) (abstract)
A first-principles based force-field for Li+ and OH- in ethanolic solution, T Milek and B Meyer and D Zahn, JOURNAL OF CHEMICAL PHYSICS, 139, 144506 (2013). (DOI: 10.1063/1.4824300) (abstract)
Charge of water droplets in non-polar oils, AM Schoeler and DN Josephides and S Sajjadi and CD Lorenz and P Mesquida, JOURNAL OF APPLIED PHYSICS, 114, 144903 (2013). (DOI: 10.1063/1.4824180) (abstract)
On the hierarchy of deformation processes in nanocrystalline alloys: Grain boundary mediated plasticity vs. dislocation slip, J Schafer and A Stukowski and K Albe, JOURNAL OF APPLIED PHYSICS, 114, 143501 (2013). (DOI: 10.1063/1.4821763) (abstract)
Imaging Atomic Rearrangements in Two-Dimensional Silica Glass: Watching Silica's Dance, PY Huang and S Kurasch and JS Alden and A Shekhawat and AA Alemi and PL McEuen and JP Sethna and U Kaiser and DA Muller, SCIENCE, 342, 224-227 (2013). (DOI: 10.1126/science.1242248) (abstract)
Disruption of superlattice phonons by interfacial mixing, SC Huberman and JM Larkin and AJH McGaughey and CH Amon, PHYSICAL REVIEW B, 88, 155311 (2013). (DOI: 10.1103/PhysRevB.88.155311) (abstract)
Graphene on Ru(0001) Moire Corrugation Studied by Scanning Tunneling Microscopy on Au/Graphene/Ru(0001) Heterostructures, R Cortes and DP Acharya and CV Ciobanu and E Sutter and P Sutter, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 20675-20680 (2013). (DOI: 10.1021/jp406415h) (abstract)
Improved ReaxFF Force Field Parameters for Au-S-C-H Systems, GT Bae and CM Aikens, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 10438-10446 (2013). (DOI: 10.1021/jp405992m) (abstract)
Influence of Capillary Bridge Formation onto the Silica Nanoparticle Interaction Studied by Grand Canonical Monte Carlo Simulations, S Leroch and M Wendland, LANGMUIR, 29, 12410-12420 (2013). (DOI: 10.1021/la402002f) (abstract)
Numerical evidences for a free energy barrier in starlike polymer brushes, W Cui and CF Su and CX Wu and H Merlitz and JU Sommer, JOURNAL OF CHEMICAL PHYSICS, 139, 134910 (2013). (DOI: 10.1063/1.4823766) (abstract)
Thermal conductivity of ZnTe nanowires, K Davami and A Weathers and N Kheirabi and B Mortazavi and MT Pettes and L Shi and JS Lee and M Meyyappan, JOURNAL OF APPLIED PHYSICS, 114, 134314 (2013). (DOI: 10.1063/1.4824687) (abstract)
Size and boundary effects on the diffusive behavior of elongated colloidal particles in a strongly confined dense dispersion, S Naderi and P van der Schoot, JOURNAL OF CHEMICAL PHYSICS, 139, 134909 (2013). (DOI: 10.1063/1.4823736) (abstract)
Disordering and grain boundaries of (Ni,Fe)Cr2O4 spinels from atomistic calculations, A Chartier and B Golovchuk and S Gosse and L Van Brutzel, JOURNAL OF CHEMICAL PHYSICS, 139, 134702 (2013). (DOI: 10.1063/1.4822262) (abstract)
Role of molecule flexibility on the nucleation of dislocations in molecular crystals, LB Munday and RL Mitchell and J Knap and PW Chung, APPLIED PHYSICS LETTERS, 103, 151911 (2013). (DOI: 10.1063/1.4824711) (abstract)
Cosolvent or Antisolvent? A Molecular View of the Interface between Ionic Liquids and Cellulose upon Addition of Another Molecular Solvent, F Huo and ZP Liu and WC Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 11780-11792 (2013). (DOI: 10.1021/jp407480b) (abstract)
Continuum Theory of Phase Separation Kinetics for Active Brownian Particles, J Stenhammar and A Tiribocchi and RJ Allen and D Marenduzzo and ME Cates, PHYSICAL REVIEW LETTERS, 111, 145702 (2013). (DOI: 10.1103/PhysRevLett.111.145702) (abstract)
Bending-induced delamination of van der Waals solids, P Koskinen, JOURNAL OF PHYSICS-CONDENSED MATTER, 25, 395303 (2013). (DOI: 10.1088/0953-8984/25/39/395303) (abstract)
Mechanism of the superior mechanical strength of nanometer-sized metal single crystals revealed, ND Afify and HG Salem and A Yavari and T El Sayed, COMPUTATIONAL MATERIALS SCIENCE, 78, 34-38 (2013). (DOI: 10.1016/j.commatsci.2013.05.011) (abstract)
Molecular dynamics study on the equal biaxial tension of Cu/Ag bilayer films, L Yuan and ZH Xu and DB Shan and B Guo, APPLIED SURFACE SCIENCE, 282, 450-455 (2013). (DOI: 10.1016/j.apsusc.2013.05.150) (abstract)
Molecular modeling of cracks at interfaces in nanoceramic composites, F Pavia and WA Curtin, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1971-1982 (2013). (DOI: 10.1016/j.jmps.2013.06.001) (abstract)
Influences Analysis of Nanometric Cutting Single-Crystal Copper via Molecular Dynamics Simulation, L Zhang and HW Zhao and P Zhang and CL Shi, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 10, 2462-2472 (2013). (DOI: 10.1166/jctn.2013.3232) (abstract)
An improved atomistic simulation based mixed-mode cohesive zone law considering non-planar crack growth, B Paliwal and M Cherkaoui, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 50, 3346-3360 (2013). (DOI: 10.1016/j.ijsolstr.2013.06.002) (abstract)
Effect of incident angle on thin film growth: A molecular dynamics simulation study, YZ Cao and JJ Zhang and C Wu and FL Yu, THIN SOLID FILMS, 544, 496-499 (2013). (DOI: 10.1016/j.tsf.2013.01.067) (abstract)
A systematic study on the interfacial energy of O-line interfaces in fcc/bcc systems, FZ Dai and WZ Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 075002 (2013). (DOI: 10.1088/0965-0393/21/7/075002) (abstract)
A generalization of the Coulomb's friction law: from graphene to macroscale, NM Pugno and QF Yin and XH Shi and R Capozza, MECCANICA, 48, 1845-1851 (2013). (DOI: 10.1007/s11012-013-9789-5) (abstract)
Multiscale simulation of neutron induced damage in tritium breeding blankets with different spectral shifters, YH Choi and HG Joo, FUSION ENGINEERING AND DESIGN, 88, 2471-2475 (2013). (DOI: 10.1016/j.fusengdes.2013.05.085) (abstract)
Pyrolysis of CL20-TNT cocrystal from ReaxFF/lg reactive molecular dynamics simulations, H Liu and QK Li and YH He, ACTA PHYSICA SINICA, 62, 208202 (2013). (DOI: 10.7498/aps.62.208202) (abstract)
An artificial neural network-based multiscale method for hybrid atomistic-continuum simulations, N Asproulis and D Drikakis, MICROFLUIDICS AND NANOFLUIDICS, 15, 559-574 (2013). (DOI: 10.1007/s10404-013-1154-4) (abstract)
Atomistic Molecular Dynamics Study of Structural and Thermomechanical Properties of Zdol Lubricants on Hydrogenated Diamond-Like Carbon, V Sorkin and ZD Sha and PS Branicio and QX Pei and YW Zhang, IEEE TRANSACTIONS ON MAGNETICS, 49, 5227-5235 (2013). (DOI: 10.1109/TMAG.2013.2262946) (abstract)
Electron-irradiation-induced reinforcement of reduced graphene oxide papers, EZ Jin and JY He and KX Sheng and ZL Zhang and GQ Shi and QS Zheng, ACTA MATERIALIA, 61, 6466-6473 (2013). (DOI: 10.1016/j.actamat.2013.07.025) (abstract)
Enhanced thermal characterization of silica aerogels through molecular dynamics simulation, JJ Yeo and ZS Liu and TY Ng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 075004 (2013). (DOI: 10.1088/0965-0393/21/7/075004) (abstract)
Charge-optimized many-body (COMB) potential for zirconium, MJ Noordhoek and T Liang and ZZ Lu and TR Shan and SB Sinnott and SR Phillpot, JOURNAL OF NUCLEAR MATERIALS, 441, 274-279 (2013). (DOI: 10.1016/j.jnucmat.2013.06.004) (abstract)
A complete absorption mechanism of stacking fault tetrahedron by screw dislocation in copper, HD Fan and QY Wang, JOURNAL OF NUCLEAR MATERIALS, 441, 211-215 (2013). (DOI: 10.1016/j.jnucmat.2013.05.058) (abstract)
Density functional theory simulation of liquid helium-4 in aerogel, YV Lysogorskiy and DA Tayurskii, JETP LETTERS, 98, 209-213 (2013). (DOI: 10.1134/S0021364013170104) (abstract)
Molecular Dynamics Simulation of Tensile Deformation of Ti-Al Nano-Rod with Low Al Content, XY Zhang and B Zhang and C Li and KC Zhou, RARE METAL MATERIALS AND ENGINEERING, 42, 2057-2062 (2013). (abstract)
Molecular Dynamics Simulation of Self-rotation Effects on Ultra- precision Polishing of Single-crystal Copper, YH Yang and HW Zhao and L Zhang and MK Shao and HD Liu and H Huang, AIP ADVANCES, 3, 102106 (2013). (DOI: 10.1063/1.4824625) (abstract)
The effect of system boundaries on the mean free path for confined gases, SK Prabha and PD Sreehari and MM Gopal and SP Sathian, AIP ADVANCES, 3, 102107 (2013). (DOI: 10.1063/1.4824634) (abstract)
Analytical Bond-order Potential for hcp-Y, KM Fan and L Yang and J Tang and QQ Sun and YY Dai and SM Peng and XS Zhou and XT Zu, CHINESE JOURNAL OF CHEMICAL PHYSICS, 26, 526-532 (2013). (DOI: 10.1063/1674-0068/26/05/526-532) (abstract)
Generation and evolution of vacancy-type defects in nano-Cu films during plastic deformation by means molecular dynamics, S Xu and YF Guo, ACTA PHYSICA SINICA, 62, 196201 (2013). (DOI: 10.7498/aps.62.196201) (abstract)
A track study on icosahedral clusters inherited from liquid in the process of rapid solidification of Cu64Zr36 alloy, DD Wen and P Peng and YQ Jiang and ZA Tian and RS Liu, ACTA PHYSICA SINICA, 62, 196101 (2013). (DOI: 10.7498/aps.62.196101) (abstract)
Molecular dynamics simulation of deformation in plates on their oblique impact, SP Kiselev, PHYSICAL MESOMECHANICS, 16, 303-311 (2013). (DOI: 10.1134/S1029959913040048) (abstract)
Comparative Study of the Water Response to External Force at Nanoscale and Mesoscale, HT Liu and Z Chen and S Jiang and Y Gan and MB Liu and JZ Chang and ZH Tong, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 95, 273-285 (2013). (abstract)
Abrasive wear of nanoscale single crystal silicon, JP Sun and L Fang and J Han and Y Han and HW Chen and K Sun, WEAR, 307, 119-126 (2013). (DOI: 10.1016/j.wear.2013.08.010) (abstract)
The dissociation of the a plus c dislocation in GaN, PB Hirsch and JG Lozano and S Rhode and MK Horton and MA Moram and S Zhang and MJ Kappers and CJ Humphreys and A Yasuhara and E Okunishi and PD Nellist, PHILOSOPHICAL MAGAZINE, 93, 3925-3938 (2013). (DOI: 10.1080/14786435.2013.797617) (abstract)
GALAMOST: GPU-accelerated large-scale molecular simulation toolkit, YL Zhu and H Liu and ZW Li and HJ Qian and G Milano and ZY Lu, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 2197-2211 (2013). (DOI: 10.1002/jcc.23365) (abstract)
Pumping of water through carbon nanotubes by rotating electric field and rotating magnetic field, XP Li and GP Kong and X Zhang and GW He, APPLIED PHYSICS LETTERS, 103, 143117 (2013). (DOI: 10.1063/1.4824441) (abstract)
Nonhysteretic Superelasticity of Shape Memory Alloys at the Nanoscale, Z Zhang and XD Ding and J Sun and T Suzuki and T Lookman and K Otsuka and XB Ren, PHYSICAL REVIEW LETTERS, 111, 145701 (2013). (DOI: 10.1103/PhysRevLett.111.145701) (abstract)
Few layer graphene based superlattices as efficient thermal insulators, YX Ni and Y Chalopin and S Volz, APPLIED PHYSICS LETTERS, 103, 141905 (2013). (DOI: 10.1063/1.4824013) (abstract)
Funneling and frustration in the energy landscapes of some designed and simplified proteins, HH Truong and BL Kim and NP Schafer and PG Wolynes, JOURNAL OF CHEMICAL PHYSICS, 139, 121908 (2013). (DOI: 10.1063/1.4813504) (abstract)
Effective potentials for representing polymers in melts as chains of interacting soft particles, AJ Clark and J McCarty and MG Guenza, JOURNAL OF CHEMICAL PHYSICS, 139, 124906 (2013). (DOI: 10.1063/1.4821818) (abstract)
Molecular dynamics studies of thermal dissipation during shock induced spalling, MZ Xiang and HB Hu and J Chen and Y Liao, JOURNAL OF APPLIED PHYSICS, 114, 123509 (2013). (DOI: 10.1063/1.4821341) (abstract)
Phonon transport assisted by inter-tube carbon displacements in carbon nanotube mats, A Aitkaliyeva and D Chen and L Shao, SCIENTIFIC REPORTS, 3, 2774 (2013). (DOI: 10.1038/srep02774) (abstract)
Hydrogen-induced change in core structures of {110}111 edge and {110}111 screw dislocations in iron, S Wang and N Hashimoto and S Ohnuki, SCIENTIFIC REPORTS, 3, 2760 (2013). (DOI: 10.1038/srep02760) (abstract)
Deformation-induced grain growth and twinning in nanocrystalline palladium thin films, A Kobler and J Lohmiller and J Schafer and M Kerber and A Castrup and A Kashiwar and PA Gruber and K Albe and H Hahn and C Kubel, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 4, 554-566 (2013). (DOI: 10.3762/bjnano.4.64) (abstract)
Collective stringlike motion of semiflexible filamentous particles in columnar liquid crystalline phases, S Naderi and P van der Schoot, PHYSICAL REVIEW E, 88, 032307 (2013). (DOI: 10.1103/PhysRevE.88.032307) (abstract)
Phonon thermal conductivity of monolayer MoS2 sheet and nanoribbons, XJ Liu and G Zhang and QX Pei and YW Zhang, APPLIED PHYSICS LETTERS, 103, 133113 (2013). (DOI: 10.1063/1.4823509) (abstract)
Ion selection of charge-modified large nanopores in a graphene sheet, SJ Zhao and JM Xue and W Kang, JOURNAL OF CHEMICAL PHYSICS, 139, 114702 (2013). (DOI: 10.1063/1.4821161) (abstract)
Effect of ion structure on conductivity in lithium-doped ionic liquid electrolytes: A molecular dynamics study, HJ Liu and E Maginn, JOURNAL OF CHEMICAL PHYSICS, 139, 114508 (2013). (DOI: 10.1063/1.4821155) (abstract)
Effects of impact velocity on pressure-driven nanofluid, HL Liu and GX Cao, JOURNAL OF CHEMICAL PHYSICS, 139, 114701 (2013). (DOI: 10.1063/1.4821151) (abstract)
Atomic roughness enhanced friction on hydrogenated graphene, YL Dong and XW Wu and A Martini, NANOTECHNOLOGY, 24, 375701 (2013). (DOI: 10.1088/0957-4484/24/37/375701) (abstract)
Plasticity of nanocrystalline alloys with chemical order: on the strength and ductility of nanocrystalline Ni-Fe, J Schafer and K Albe, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 4, 542-553 (2013). (DOI: 10.3762/bjnano.4.63) (abstract)
Structure of a Thermoset Polymer near an Alumina Substrate as Studied by Dissipative Particle Dynamics, G Kacar and EAJF Peters and G de With, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 19038-19047 (2013). (DOI: 10.1021/jp406060t) (abstract)
Energy Accommodation between Noble Gases and Carbon Nanotubes, L Hu and AJH McGaughey, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 18804-18808 (2013). (DOI: 10.1021/jp404153d) (abstract)
Nonspecific bridging-induced attraction drives clustering of DNA- binding proteins and genome organization, CA Brackley and S Taylor and A Papantonis and PR Cook and D Marenduzzo, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 110, E3605-E3611 (2013). (DOI: 10.1073/pnas.1302950110) (abstract)
Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal, A Higginbotham and MJ Suggit and EM Bringa and P Erhart and JA Hawreliak and G Mogni and N Park and BA Remington and JS Wark, PHYSICAL REVIEW B, 88, 104105 (2013). (DOI: 10.1103/PhysRevB.88.104105) (abstract)
Hydrated Polyamide Membrane and Its Interaction with Alginate: A Molecular Dynamics Study, Y Xiang and YL Liu and BX Mi and YS Leng, LANGMUIR, 29, 11600-11608 (2013). (DOI: 10.1021/la401442r) (abstract)
Inverse Hall-Petch relationship in nanocrystalline tantalum, YZ Tang and EM Bringa and MA Meyers, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 580, 414-426 (2013). (DOI: 10.1016/j.msea.2013.05.024) (abstract)
Investigating the malleability of RNA aptamers, M Ilgu and TJ Wang and MH Lamm and M Nilsen-Hamilton, METHODS, 63, 178-187 (2013). (DOI: 10.1016/j.ymeth.2013.03.016) (abstract)
Dissipative particle dynamics study of translational diffusion of rigid-chain rodlike polymer in nematic phase, TY Zhao and XG Wang, JOURNAL OF CHEMICAL PHYSICS, 139, 104902 (2013). (DOI: 10.1063/1.4820134) (abstract)
Study of the structure dependent behavior of polyelectrolyte in water, AK Tucker and MJ Stevens, JOURNAL OF CHEMICAL PHYSICS, 139, 104907 (2013). (DOI: 10.1063/1.4820527) (abstract)
Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation, UR Pedersen, JOURNAL OF CHEMICAL PHYSICS, 139, 104102 (2013). (DOI: 10.1063/1.4818747) (abstract)
Interplay between crystallization and glass transition in binary Lennard-Jones mixtures, A Banerjee and S Chakrabarty and SM Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 139, 104501 (2013). (DOI: 10.1063/1.4820402) (abstract)
Atomistic simulations, mesoscopic modeling, and theoretical analysis of thermal conductivity of bundles composed of carbon nanotubes, AN Volkov and RN Salaway and LV Zhigilei, JOURNAL OF APPLIED PHYSICS, 114, 104301 (2013). (DOI: 10.1063/1.4819911) (abstract)
Shock compression of hydrocarbon foam to 200GPa: Experiments, atomistic simulations, and mesoscale hydrodynamic modeling, S Root and TA Haill and JMD Lane and AP Thompson and GS Grest and DG Schroen and TR Mattsson, JOURNAL OF APPLIED PHYSICS, 114, 103502 (2013). (DOI: 10.1063/1.4821109) (abstract)
Thermal Conductivity of Zeolitic Imidazolate Framework-8: A Molecular Simulation Study, XL Zhang and JW Jiang, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 18441-18447 (2013). (DOI: 10.1021/jp405156y) (abstract)
ReaDDy - A Software for Particle-Based Reaction-Diffusion Dynamics in Crowded Cellular Environments, J Schoneberg and F Noe, PLOS ONE, 8, e74261 (2013). (DOI: 10.1371/journal.pone.0074261) (abstract)
Origin of chains of Au-PbS Nano-Dumbbells in space, C Mondal and AH Khan and B Das and S Acharya and S Sengupta, SCIENTIFIC REPORTS, 3, 2612 (2013). (DOI: 10.1038/srep02612) (abstract)
Atomistic understanding of diffusion kinetics in nanocrystals from molecular dynamics simulations, YJ Wang and GJJ Gao and S Ogata, PHYSICAL REVIEW B, 88, 115413 (2013). (DOI: 10.1103/PhysRevB.88.115413) (abstract)
Comprehensive suite of coarse-grain modeling tools formulated upon dissipative particle dynamics, JD Moore and JP Larentzos and S Izvekov and M Lisal and JK Brennan, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 246 (2013). (abstract)
Perspective: Coarse-grained models for biomolecular systems, WG Noid, JOURNAL OF CHEMICAL PHYSICS, 139, 090901 (2013). (DOI: 10.1063/1.4818908) (abstract)
A test of systematic coarse-graining of molecular dynamics simulations: Transport properties, CC Fu and PM Kulkarni and MS Shell and LG Leal, JOURNAL OF CHEMICAL PHYSICS, 139, 094107 (2013). (DOI: 10.1063/1.4819472) (abstract)
Improved coarse-grained model for molecular-dynamics simulations of water nucleation, F Zipoli and T Laino and S Stolz and E Martin and C Winkelmann and A Curioni, JOURNAL OF CHEMICAL PHYSICS, 139, 094501 (2013). (DOI: 10.1063/1.4819136) (abstract)
Reinterpretation of the bond-valence model with bond-order formalism: An improved bond-valence-based interatomic potential for PbTiO3, S Liu and I Grinberg and H Takenaka and AM Rappe, PHYSICAL REVIEW B, 88, 104102 (2013). (DOI: 10.1103/PhysRevB.88.104102) (abstract)
The role of thermal fluctuations on the formation and stability of nano-scale drops, N Gopan and SP Sathian, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 432, 19-28 (2013). (DOI: 10.1016/j.colsurfa.2013.04.047) (abstract)
Calculations of Critical Micelle Concentration by Dissipative Particle Dynamics Simulations: The Role of Chain Rigidity, MT Lee and A Vishnyakov and AV Neimark, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 10304-10310 (2013). (DOI: 10.1021/jp4042028) (abstract)
Simulations of Anionic Lipid Membranes: Development of Interaction- Specific Ion Parameters and Validation Using NMR Data, RM Venable and Y Luo and K Gawrisch and B Roux and RW Pastor, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 10183-10192 (2013). (DOI: 10.1021/jp401512z) (abstract)
Carbon Nanotube Chirality Determines Efficiency of Electron Transfer to Fullerene in All-Carbon Photovoltaics, CM Isborn and C Tang and A Martini and ER Johnson and A Otero-de-la-Roza and VC Tung, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 2914-2918 (2013). (DOI: 10.1021/jz401369s) (abstract)
First Principle and ReaxFF Molecular Dynamics Investigations of Formaldehyde Dissociation on Fe(100) Surface, T Yamada and DK Phelps and ACT van Duin, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 1982-1996 (2013). (DOI: 10.1002/jcc.23320) (abstract)
Vibrational Cross-Angles in Condensed Molecules: A Structural Tool, HL Chen and YF Zhang and JB Li and HJ Liu and DE Jiang and JR Zheng, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 8407-8415 (2013). (DOI: 10.1021/jp406304c) (abstract)
Slip asymmetry in the molecular crystal cyclotrimethylenetrinitramine, N Mathew and RC Picu, CHEMICAL PHYSICS LETTERS, 582, 78-81 (2013). (DOI: 10.1016/j.cplett.2013.07.057) (abstract)
Intracellular Facilitated Diffusion: Searchers, Crowders, and Blockers, CA Brackley and ME Cates and D Marenduzzo, PHYSICAL REVIEW LETTERS, 111, 108101 (2013). (DOI: 10.1103/PhysRevLett.111.108101) (abstract)
Computing Gibbs free energy differences by interface pinning, UR Pedersen and F Hummel and G Kresse and G Kahl and C Dellago, PHYSICAL REVIEW B, 88, 094101 (2013). (DOI: 10.1103/PhysRevB.88.094101) (abstract)
Atomistic origin of glass-like Zn4Sb3 thermal conductivity, XD Li and J Carrete and JP Lin and GJ Qiao and Z Wang, APPLIED PHYSICS LETTERS, 103, 103902 (2013). (DOI: 10.1063/1.4820247) (abstract)
Active slip systems in bcc iron during nanoindentation: A molecular dynamics study, NN Kumar and R Tewari and PV Durgaprasad and BK Dutta and GK Dey, COMPUTATIONAL MATERIALS SCIENCE, 77, 260-263 (2013). (DOI: 10.1016/j.commatsci.2013.04.048) (abstract)
A study of the size-dependent elastic properties of CdSe nanowires, N Chen and YQ Xie and F Liu and X Ye and WZ Shi, COMPUTATIONAL MATERIALS SCIENCE, 77, 245-249 (2013). (DOI: 10.1016/j.commatsci.2013.04.052) (abstract)
A generalized reduced model of uniform and self-propagating reactions in reactive nanolaminates, L Alawieh and TP Weihs and OM Knio, COMBUSTION AND FLAME, 160, 1857-1869 (2013). (DOI: 10.1016/j.combustflame.2013.03.016) (abstract)
Influence of double-tip scratch and single-tip scratch on nano- scratching process via molecular dynamics simulation, P Zhang and HW Zhao and CL Shi and L Zhang and H Huang and LQ Ren, APPLIED SURFACE SCIENCE, 280, 751-756 (2013). (DOI: 10.1016/j.apsusc.2013.05.056) (abstract)
Molecular dynamics simulations with many-body potentials on multiple GPUs-The implementation, package and performance, Q Hou and M Li and YL Zhou and JC Cui and ZG Cui and J Wang, COMPUTER PHYSICS COMMUNICATIONS, 184, 2091-2101 (2013). (DOI: 10.1016/j.cpc.2013.03.026) (abstract)
Strictly Two-Dimensional Self-Avoiding Walks: Density Crossover Scaling, N Schulmann and H Meyer and T Kreer and A Cavallo and A Johner and J Baschnagel and JP Wittmer, POLYMER SCIENCE SERIES C, 55, 181-211 (2013). (DOI: 10.1134/S1811238213070072) (abstract)
Nanometallic Glasses: Size Reduction Brings Ductility, Surface State Drives Its Extent, DZ Chen and D Jang and KM Guan and Q An and WA Goddard and JR Greer, NANO LETTERS, 13, 4462-4468 (2013). (DOI: 10.1021/nl402384r) (abstract)
Influence of temperature and free edges on the mechanical properties of graphene, MAN Dewapriya and AS Phani and RKND Rajapakse, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 065017 (2013). (DOI: 10.1088/0965-0393/21/6/065017) (abstract)
A computational study of Si-H bonds as precursors for neutral E ' centres in amorphous silica and at the Si/SiO2 interface, S Ling and A El-Sayed and F Lopez-Gejo and MB Watkins and VV Afanas'ev and AL Shluger, MICROELECTRONIC ENGINEERING, 109, 310-313 (2013). (DOI: 10.1016/j.mee.2013.03.028) (abstract)
Identification of intrinsic electron trapping sites in bulk amorphous silica from ab initio calculations, AM El-Sayed and MB Watkins and AL Shluger and VV Afanas'ev, MICROELECTRONIC ENGINEERING, 109, 68-71 (2013). (DOI: 10.1016/j.mee.2013.03.027) (abstract)
Influence of Nanotwin Boundary on the Bauschinger's Effect in Cu: A Molecular Dynamics Simulation Study, D Zhu and H Zhang and DY Li, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 44A, 4207-4217 (2013). (DOI: 10.1007/s11661-013-1752-5) (abstract)
Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials, T Liang and TR Shan and YT Cheng and BD Devine and M Noordhoek and YZ Li and ZZ Lu and SR Phillpot and SB Sinnott, MATERIALS SCIENCE & ENGINEERING R-REPORTS, 74, 255-279 (2013). (DOI: 10.1016/j.mser.2013.07.001) (abstract)
Material design and discovery with computational materials science, SB Sinnott, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 31, 050812 (2013). (DOI: 10.1116/1.4813689) (abstract)
A surface stacking fault energy approach to predicting defect nucleation in surface-dominated nanostructures, JW Jiang and AM Leach and K Gall and HS Park and T Rabczuk, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1915-1934 (2013). (DOI: 10.1016/j.jmps.2013.04.008) (abstract)
Assembling structures and dynamics properties of perfluorooctane sulfonate (PFOS) at water-titanium oxide interfaces, GZ He and G Pan and MY Zhang, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 405, 189-194 (2013). (DOI: 10.1016/j.jcis.2013.05.003) (abstract)
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald, R Salomon-Ferrer and AW Gotz and D Poole and S Le Grand and RC Walker, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 3878-3888 (2013). (DOI: 10.1021/ct400314y) (abstract)
Phase change and stress wave in picosecond laser-material interaction with shock wave formation, C Li and JC Zhang and XW Wang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 112, 677-687 (2013). (DOI: 10.1007/s00339-013-7770-8) (abstract)
On thermal conductivity of micro- and nanocellular polymer foams, SS Sundarram and W Li, POLYMER ENGINEERING AND SCIENCE, 53, 1901-1909 (2013). (DOI: 10.1002/pen.23452) (abstract)
Effects of temperature and strain rate on the deformation of amorphous polyethylene: a comparison between molecular dynamics simulations and experimental results, IH Sahputra and AT Echtermeyer, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 065016 (2013). (DOI: 10.1088/0965-0393/21/6/065016) (abstract)
Molecular dynamics simulations of PMMA slabs: role of annealing conditions, YJ Kim and KH Lin and A Strachan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 065010 (2013). (DOI: 10.1088/0965-0393/21/6/065010) (abstract)
Simulations of vapor-liquid phase equilibrium and interfacial tension in the CO2-H2O-NaCl system, Y Liu and T Lafitte and AZ Panagiotopoulos and PG Debenedetti, AICHE JOURNAL, 59, 3514-3522 (2013). (DOI: 10.1002/aic.14042) (abstract)
Physical properties of liquid hexane and derived polar by-products of hexane autoxidation: molecular dynamics calculations using the TraPPE-UA force field, C Campana and RE Miller, MOLECULAR SIMULATION, 39, 882-894 (2013). (DOI: 10.1080/08927022.2013.775439) (abstract)
Atomistic molecular point of view for liquid lead and lithium in Nuclear Fusion technology, A Fraile and S Cuesta-Lopez and R Iglesias and A Caro and JM Perlado, JOURNAL OF NUCLEAR MATERIALS, 440, 98-103 (2013). (DOI: 10.1016/j.jnucmat.2013.04.001) (abstract)
Study of nanoscratching of polymers by using molecular dynamics simulations, DD Yuan and PZ Zhu and FZ Fang and C Qiu, SCIENCE CHINA- PHYSICS MECHANICS & ASTRONOMY, 56, 1760-1769 (2013). (DOI: 10.1007/s11433-013-5286-z) (abstract)
Anatomy of nanomaterial deformation: Grain boundary sliding, plasticity and cavitation in nanocrystalline Ni, ZX Wu and YW Zhang and MH Jhon and DJ Srolovitz, ACTA MATERIALIA, 61, 5807-5820 (2013). (DOI: 10.1016/j.actamat.2013.06.026) (abstract)
Combined experimental and numerical approach for wear prediction in feed pipes, M Varga and C Goniva and K Adam and E Badisch, TRIBOLOGY INTERNATIONAL, 65, 200-206 (2013). (DOI: 10.1016/j.triboint.2013.02.014) (abstract)
Structure-stability relationships for graphene-wrapped fullerene-coated carbon nanotubes, C Tang and T Oppenheim and VC Tung and A Martini, CARBON, 61, 458-466 (2013). (DOI: 10.1016/j.carbon.2013.04.103) (abstract)
Atomistic Simulations of Cavitation in a Model Polyethylene Network, AK Morozinis and C Tzoumanekas and SD Anogiannakis and DN Theodorou, POLYMER SCIENCE SERIES C, 55, 212-218 (2013). (DOI: 10.1134/S1811238213050020) (abstract)
Atomic rearrangements in metallic glass: Their nucleation and self- organization, WD Liu and HH Ruan and LC Zhang, ACTA MATERIALIA, 61, 6050-6060 (2013). (DOI: 10.1016/j.actamat.2013.06.046) (abstract)
Mechanical behavior of Cu-Zr bulk metallic glasses (BMGs): A molecular dynamics approach, M Imran and F Hussain and M Rashid and YQ Cai and SA Ahmad, CHINESE PHYSICS B, 22, 096101 (2013). (DOI: 10.1088/1674-1056/22/9/096101) (abstract)
Processes of DNA condensation induced by multivalent cations: Approximate annealing experiments and molecular dynamics simulations, AH Chai and SY Ran and D Zhang and YW Jiang and GC Yang and LX Zhang, CHINESE PHYSICS B, 22, 098701 (2013). (DOI: 10.1088/1674-1056/22/9/098701) (abstract)
Rule-based modeling and simulations of the inner kinetochore structure, S Tschernyschkow and S Herda and G Gruenert and V Doring and D Gorlich and A Hofmeister and C Hoischen and P Dittrich and S Diekmann and B Ibrahim, PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY, 113, 33-45 (2013). (DOI: 10.1016/j.pbiomolbio.2013.03.010) (abstract)
Mechanical Behavior and Structural Evolution of Carbon Nanotube Films and Fibers Under Tension: A Coarse-Grained Molecular Dynamics Study, WB Lu and X Liu and QW Li and JH Byun and TW Chou, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, 051015 (2013). (DOI: 10.1115/1.4023684) (abstract)
Diffraction line broadening from nanocrystals under large hydrostatic pressures, M Burgess and A Leonardi and M Leoni and P Scardi, POWDER DIFFRACTION, 28, S184-S196 (2013). (DOI: 10.1017/S088571561300105X) (abstract)
The effect of water on the mechanical properties of native oxide coated silicon structure in MEMS, YA Zhang and JY Tao and YL Wang and ZQ Ren and B Liu and X Chen, MICROELECTRONICS RELIABILITY, 53, 1672-1675 (2013). (DOI: 10.1016/j.microrel.2013.07.018) (abstract)
High-Contrast, Reversible Thermal Conductivity Regulation Utilizing the Phase Transition of Polyethylene Nanofibers, T Zhang and TF Luo, ACS NANO, 7, 7592-7600 (2013). (DOI: 10.1021/nn401714e) (abstract)
Intrinsic Fluid Interfaces and Nonlocality, EM Fernandez and E Chacon and P Tarazona and AO Parry and C Rascon, PHYSICAL REVIEW LETTERS, 111, 096104 (2013). (DOI: 10.1103/PhysRevLett.111.096104) (abstract)
Theoretical examination of picosecond phenol migration dynamics in phenylacetylene solution, L Kocia and SM Young and YA Kholod and MD Fayer and MS Gordon and AM Rappe, CHEMICAL PHYSICS, 422, 175-183 (2013). (DOI: 10.1016/j.chemphys.2013.04.015) (abstract)
Prediction of Structures and Atomization Energies of Small Silver Clusters, (Ag)(n), n < 100, MY Chen and JE Dyer and KJ Li and DA Dixon, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 8298-8313 (2013). (DOI: 10.1021/jp404493w) (abstract)
Thermomechanical properties and deformation of coarse-grained models of hard-soft block copolymers, ZW Cui and LC Brinson, PHYSICAL REVIEW E, 88, 022602 (2013). (DOI: 10.1103/PhysRevE.88.022602) (abstract)
Improved Force Field for Molecular Modeling of Poly(3-hexylthiophene), RS Bhatta and YY Yimer and DS Perry and M Tsige, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 10035-10045 (2013). (DOI: 10.1021/jp404629a) (abstract)
Possible origin of the discrepancy in Peierls stresses of fcc metals: First-principles simulations of dislocation mobility in aluminum, I Shin and EA Carter, PHYSICAL REVIEW B, 88, 064106 (2013). (DOI: 10.1103/PhysRevB.88.064106) (abstract)
Side chain fluorination and anion effect on the structure of 1-butyl-3-methylimidazolium ionic liquids, H Weber and O Holloczki and AS Pensado and B Kirchner, JOURNAL OF CHEMICAL PHYSICS, 139, 084502 (2013). (DOI: 10.1063/1.4818540) (abstract)
Assessment of mesoscopic particle-based methods in microfluidic geometries, TY Zhao and XG Wang and L Jiang and RG Larson, JOURNAL OF CHEMICAL PHYSICS, 139, 084109 (2013). (DOI: 10.1063/1.4819124) (abstract)
Atomic-scale mechanism for pressure-induced amorphization of beta- eucryptite, B Narayanan and IE Reimanis and CV Ciobanu, JOURNAL OF APPLIED PHYSICS, 114, 083520 (2013). (DOI: 10.1063/1.4819452) (abstract)
Phonon mediated loss in a graphene nanoribbon, K Kunal and NR Aluru, JOURNAL OF APPLIED PHYSICS, 114, 084302 (2013). (DOI: 10.1063/1.4818612) (abstract)
Interactions of twin boundaries with intrinsic point defects and carbon in silicon, P Kashammer and T Sinno, JOURNAL OF APPLIED PHYSICS, 114, 083505 (2013). (DOI: 10.1063/1.4819172) (abstract)
Molecular dynamics simulations on the melting, crystallization, and energetic reaction behaviors of Al/Cu core-shell nanoparticles, XL Cheng and JP Zhang and H Zhang and F Zhao, JOURNAL OF APPLIED PHYSICS, 114, 084310 (2013). (DOI: 10.1063/1.4819164) (abstract)
Distribution of local relaxation events in an aging three-dimensional glass: Spatiotemporal correlation and dynamical heterogeneity, A Smessaert and J Rottler, PHYSICAL REVIEW E, 88, 022314 (2013). (DOI: 10.1103/PhysRevE.88.022314) (abstract)
Oscillatory athermal quasistatic deformation of a model glass, D Fiocco and G Foffi and S Sastry, PHYSICAL REVIEW E, 88, 020301 (2013). (DOI: 10.1103/PhysRevE.88.020301) (abstract)
Synergetic Material and Structure Optimization Yields Robust Spider Web Anchorages, NM Pugno and SW Cranford and MJ Buehler, SMALL, 9, 2747-2756 (2013). (DOI: 10.1002/smll.201201343) (abstract)
Diffusion of rigid rodlike polymer in isotropic solutions studied by dissipative particle dynamics simulation, TY Zhao and XG Wang, POLYMER, 54, 5241-5249 (2013). (DOI: 10.1016/j.polymer.2013.07.040) (abstract)
Effect of particle size and grafting density on the mechanical properties of polymer nanocomposites, HK Chao and RA Riggleman, POLYMER, 54, 5222-5229 (2013). (DOI: 10.1016/j.polymer.2013.07.018) (abstract)
Molecular Dynamics Study of Cisplatin Release from Carbon Nanotubes Capped by Magnetic Nanoparticles, T Panczyk and A Jagusiak and G Pastorin and WH Ang and J Narkiewicz-Michalek, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 17327-17336 (2013). (DOI: 10.1021/jp405593u) (abstract)
Light Absorption in Organic Thin Films: The Importance of Oriented Molecules, O Guskova and C Schunemann and KJ Eichhorn and K Walzer and M Levichkova and S Grundrnann and JU Sommer, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 17285-17293 (2013). (DOI: 10.1021/jp4048083) (abstract)
Entropy-Driven Molecular Separations in 2D-Nanoporous Materials, with Application to High-Performance Paraffin/Olefin Membrane Separations, K Solvik and JA Weaver and AM Brockway and J Schrier, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 17050-17057 (2013). (DOI: 10.1021/jp404903g) (abstract)
Molecular dynamics study of neck growth in laser sintering of hollow silver nanoparticles with different heating rates, S Jiang and YW Zhang and Y Gan and Z Chen and H Peng, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, 335302 (2013). (DOI: 10.1088/0022-3727/46/33/335302) (abstract)
A comparative study by the grand canonical Monte Carlo and molecular dynamics simulations on the squeezing behavior of nanometers confined liquid films, YS Leng and Y Xiang and YJ Lei and Q Rao, JOURNAL OF CHEMICAL PHYSICS, 139, 074704 (2013). (DOI: 10.1063/1.4818536) (abstract)
Theoretical determination of anisotropic thermal conductivity for crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), MP Kroonblawd and TD Sewell, JOURNAL OF CHEMICAL PHYSICS, 139, 074503 (2013). (DOI: 10.1063/1.4816667) (abstract)
Large scale molecular dynamics simulations of homogeneous nucleation, J Diemand and R Angelil and KK Tanaka and H Tanaka, JOURNAL OF CHEMICAL PHYSICS, 139, 074309 (2013). (DOI: 10.1063/1.4818639) (abstract)
A quasi-continuum hydrodynamic model for slit shaped nanochannel flow, R Bhadauria and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 139, 074109 (2013). (DOI: 10.1063/1.4818165) (abstract)
Microstructure effects on shock response of Cu nanofoams, FP Zhao and HA Wu and SN Luo, JOURNAL OF APPLIED PHYSICS, 114, 073501 (2013). (DOI: 10.1063/1.4818487) (abstract)
A molecular dynamics investigation on mechanical properties of hydrogenated graphynes, YY Zhang and QX Pei and CM Wang and Y Cheng and YW Zhang, JOURNAL OF APPLIED PHYSICS, 114, 073504 (2013). (DOI: 10.1063/1.4818623) (abstract)
Reactive molecular dynamic simulations of early stage of wet oxidation of Si (001) surface, MA Pamungkas and BH Kim and KR Lee, JOURNAL OF APPLIED PHYSICS, 114, 073506 (2013). (DOI: 10.1063/1.4818941) (abstract)
A new class of nanoengines based on thermoresponsive polymers: Conceptual design and behavior study, M Alaghemandi and E Spohr, CHEMICAL PHYSICS LETTERS, 581, 80-84 (2013). (DOI: 10.1016/j.cplett.2013.07.017) (abstract)
On the notch sensitivity of CuZr metallic glasses, ZD Sha and QX Pei and V Sorkin and PS Branicio and YW Zhang and HJ Gao, APPLIED PHYSICS LETTERS, 103, 081903 (2013). (DOI: 10.1063/1.4819099) (abstract)
Correlation between structural relaxation and connectivity of icosahedral clusters in CuZr metallic glass-forming liquids, ZW Wu and MZ Li and WH Wang and KX Liu, PHYSICAL REVIEW B, 88, 054202 (2013). (DOI: 10.1103/PhysRevB.88.054202) (abstract)
Screened environment-dependent reactive empirical bond-order potential for atomistic simulations of carbon materials, R Perriot and X Gu and Y Lin and VV Zhakhovsky and II Oleynik, PHYSICAL REVIEW B, 88, 064101 (2013). (DOI: 10.1103/PhysRevB.88.064101) (abstract)
Effect of tip shape on atomic-friction at graphite step edges, ZJ Ye and A Otero-de-la-Roza and ER Johnson and A Martini, APPLIED PHYSICS LETTERS, 103, 081601 (2013). (DOI: 10.1063/1.4818258) (abstract)
A molecular dynamics study of tensile strength between a highly- crosslinked epoxy molding compound and a copper substrate, SR Yang and F Gao and JM Qu, POLYMER, 54, 5064-5074 (2013). (DOI: 10.1016/j.polymer.2013.07.019) (abstract)
GPU-accelerated Classical Trajectory Calculation Direct Simulation Monte Carlo applied to shock waves, P Norman and P Valentini and T Schwartzentruber, JOURNAL OF COMPUTATIONAL PHYSICS, 247, 153-167 (2013). (DOI: 10.1016/j.jcp.2013.03.060) (abstract)
Improvement in thermal conductivity of paraffin by adding high aspect- ratio carbon-based nano-fillers, H Babaei and P Keblinski and JM Khodadadi, PHYSICS LETTERS A, 377, 1358-1361 (2013). (DOI: 10.1016/j.physleta.2013.03.040) (abstract)
Effective electrostatic interactions in mixtures of charged colloids, JK Chung and AR Denton, PHYSICAL REVIEW E, 88, 022306 (2013). (DOI: 10.1103/PhysRevE.88.022306) (abstract)
Grain size effect on the hardness of nanocrystal measured by the nanosize indenter, XM Liu and FP Yuan and YG Wei, APPLIED SURFACE SCIENCE, 279, 159-166 (2013). (DOI: 10.1016/j.apsusc.2013.04.062) (abstract)
An exact method to obtain effective electrostatic interactions from computer simulations: The case of effective charge amplification, P Gonzalez-Mozuelos and GI Guerrero-Garcia and MO de la Cruz, JOURNAL OF CHEMICAL PHYSICS, 139, 064709 (2013). (DOI: 10.1063/1.4817776) (abstract)
Quasi-analytical solution for the stable system of the multi-layer folded graphene wrinkles, YC Zhang and N Wei and JH Zhao and YD Gong and T Rabczuk, JOURNAL OF APPLIED PHYSICS, 114, 063511 (2013). (DOI: 10.1063/1.4817768) (abstract)
Nanoporous Structure of Semirigid Alternating Copolymers via Nitrogen Sorption and Molecular Simulation, X Zhou and Y Li and KE Hart and LJ Abbott and ZX Lin and F Svec and CM Colina and SR Turner, MACROMOLECULES, 46, 5968-5973 (2013). (DOI: 10.1021/ma4006582) (abstract)
Tunable Nanopatterns via the Constrained Dewetting of Polymer Brushes, T Lee and SC Hendy and C Neto, MACROMOLECULES, 46, 6326-6335 (2013). (DOI: 10.1021/ma400593z) (abstract)
Large-scale molecular dynamics simulations of wear in diamond-like carbon at the nanoscale, ZD Sha and V Sorkin and PS Branicio and QX Pei and YW Zhang and DJ Srolovitz, APPLIED PHYSICS LETTERS, 103, 073118 (2013). (DOI: 10.1063/1.4818713) (abstract)
Anisotropic propagation and upper frequency limitation of terahertz waves in graphene, XY Liu and FC Wang and HA Wu, APPLIED PHYSICS LETTERS, 103, 071904 (2013). (DOI: 10.1063/1.4818683) (abstract)
Defecting controllability of bombarding graphene with different energetic atoms via reactive force field model, XY Liu and FC Wang and HS Park and HA Wu, JOURNAL OF APPLIED PHYSICS, 114, 054313 (2013). (DOI: 10.1063/1.4817790) (abstract)
Length-dependent lattice thermal conductivity of graphene and its macroscopic limit, M Park and SC Lee and YS Kim, JOURNAL OF APPLIED PHYSICS, 114, 053506 (2013). (DOI: 10.1063/1.4817175) (abstract)
Thermodynamic and structural signatures of water-driven methane-methane attraction in coarse-grained mW water, B Song and V Molinero, JOURNAL OF CHEMICAL PHYSICS, 139, 054511 (2013). (DOI: 10.1063/1.4816005) (abstract)
Polarization as a field variable from molecular dynamics simulations, KK Mandadapu and JA Templeton and JW Lee, JOURNAL OF CHEMICAL PHYSICS, 139, 054115 (2013). (DOI: 10.1063/1.4817004) (abstract)
Evaporation of Nanodroplets on Heated Substrates: A Molecular Dynamics Simulation Study, JG Zhang and F Leroy and F Muller-Plathe, LANGMUIR, 29, 9770-9782 (2013). (DOI: 10.1021/la401655h) (abstract)
Dynamic and Structural Properties of Room-Temperature Ionic Liquids near Silica and Carbon Surfaces, S Li and KS Han and G Feng and EW Hagaman and L Vlcek and PT Cummings, LANGMUIR, 29, 9744-9749 (2013). (DOI: 10.1021/la401172z) (abstract)
Protein-Mediated Transformation of Lipid Vesicles into Tubular Networks, M Simunovic and C Mim and TC Marlovits and G Resch and VM Unger and GA Voth, BIOPHYSICAL JOURNAL, 105, 711-719 (2013). (DOI: 10.1016/j.bpj.2013.06.039) (abstract)
Fast Ion Transport and Phase Separation in a Mechanically Driven Flow of Electrolytes through Tortuous Sub-Nanometer Nanochannels, L Liu and X Chen, CHEMPHYSCHEM, 14, 2413-2418 (2013). (DOI: 10.1002/cphc.201300201) (abstract)
Significant thickness dependence of the thermal resistance between few- layer graphenes, YX Ni and Y Chalopin and S Volz, APPLIED PHYSICS LETTERS, 103, 061906 (2013). (DOI: 10.1063/1.4818341) (abstract)
Hydrodynamic forces implemented into LAMMPS through a lattice-Boltzmann fluid, FE Mackay and STT Ollila and C Denniston, COMPUTER PHYSICS COMMUNICATIONS, 184, 2021-2031 (2013). (DOI: 10.1016/j.cpc.2013.03.024) (abstract)
A hybrid atomistic-continuum model for fluid flow using LAMMPS and OpenFOAM, IA Cosden and JR Lukes, COMPUTER PHYSICS COMMUNICATIONS, 184, 1958-1965 (2013). (DOI: 10.1016/j.cpc.2013.03.009) (abstract)
Five-fold twin and surface groove-induced abnormal size- and temperature-dependent yielding in Ag nanowires, MF Sun and RG Cao and F Xiao and C Deng, SCRIPTA MATERIALIA, 69, 227-230 (2013). (DOI: 10.1016/j.scriptamat.2013.04.002) (abstract)
Molecular dynamics based study and characterization of deformation mechanisms near a crack in a crystalline material, JX Zhang and S Ghosh, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1670-1690 (2013). (DOI: 10.1016/j.jmps.2013.04.004) (abstract)
Steered Molecular Dynamics Simulations on the Peeling and Shearing of Carbon Nanotubes on a Silicon Substrate, WG Jiang and DF Peng and XQ Feng, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 13, 5374-5381 (2013). (DOI: 10.1166/jnn.2013.7466) (abstract)
Simulation of the behavior of a Sigma 5 grain boundary under combined thermal and external shear loading, AI Dmitriev and AY Nikonov, TECHNICAL PHYSICS LETTERS, 39, 709-712 (2013). (DOI: 10.1134/S1063785013080038) (abstract)
Simulating the dynamics of complex plasmas, M Schwabe and DB Graves, PHYSICAL REVIEW E, 88, 023101 (2013). (DOI: 10.1103/PhysRevE.88.023101) (abstract)
Influence of microstructural defects on the thermal conductivity of GaN: A molecular dynamics study, D Spiteri and JW Pomeroy and M Kuball, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 250, 1541-1545 (2013). (DOI: 10.1002/pssb.201349052) (abstract)
On the shear strength of tungsten nano-structures with embedded helium, RD Smirnov and SI Krasheninnikov, NUCLEAR FUSION, 53, 082002 (2013). (DOI: 10.1088/0029-5515/53/8/082002) (abstract)
The impact of sand slugs against beams and plates: Coupled discrete particle/finite element simulations, T Liu and NA Fleck and HNG Wadley and VS Deshpande, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1798-1821 (2013). (DOI: 10.1016/j.jmps.2013.03.008) (abstract)
Effects of pre-introduced shear origin zones on mechanical property of ZrCu metallic glass, SD Feng and L Qi and G Li and W Zhao and RP Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 373, 1-4 (2013). (DOI: 10.1016/j.jnoncrysol.2013.03.041) (abstract)
Effect of Stone-Thrower-Wales defect on structural stability of graphene at zero and finite temperatures, JA Baimova and L Bo and SV Dmitriev and K Zhou and AA Nazarov, EPL, 103, 46001 (2013). (DOI: 10.1209/0295-5075/103/46001) (abstract)
Combined molecular dynamics-finite element multiscale modeling of thermal conduction in graphene epoxy nanocomposites, B Mortazavi and O Benzerara and H Meyer and J Bardon and S Ahzi, CARBON, 60, 356-365 (2013). (DOI: 10.1016/j.carbon.2013.04.048) (abstract)
a-Type edge dislocation mobility in wurtzite GaN using molecular dynamics, NS Weingarten and PW Chung, SCRIPTA MATERIALIA, 69, 311-314 (2013). (DOI: 10.1016/j.scriptamat.2013.05.005) (abstract)
Molecular dynamics simulation of erosion and surface evolution of tungsten due to bombardment with deuterium and carbon in Tokamak fusion environments, X Yang and A Hassanein, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 308, 80-87 (2013). (DOI: 10.1016/j.nimb.2013.05.012) (abstract)
Wetting characterisation of silicon (1,0,0) surface, M Barisik and A Beskok, MOLECULAR SIMULATION, 39, 700-709 (2013). (DOI: 10.1080/08927022.2012.758854) (abstract)
Large-scale molecular dynamics simulations of collision cascades caused by primary knock-on atoms in Fe, M Warrier and MC Valsakumar, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 168, 615-619 (2013). (DOI: 10.1080/10420150.2013.792814) (abstract)
Molecular dynamics simulations of compressive yielding in cross-linked epoxies in the context of Argon theory, V Sundararaghavan and A Kumar, INTERNATIONAL JOURNAL OF PLASTICITY, 47, 111-125 (2013). (DOI: 10.1016/j.ijplas.2013.01.004) (abstract)
Measurement of indium concentration profiles and segregation efficiencies from high-angle annular dark field-scanning transmission electron microscopy images, T Mehrtens and K Muller and M Schowalter and DZ Hu and DM Schaadt and A Rosenauer, ULTRAMICROSCOPY, 131, 1-9 (2013). (DOI: 10.1016/j.ultramic.2013.03.018) (abstract)
Spontaneous athermal cross-slip nucleation at screw dislocation intersections in FCC metals and L1(2) intermetallics investigated via atomistic simulations, SI Rao and DM Dimiduk and JA El-Awady and TA Parthasarathy and MD Uchic and C Woodward, PHILOSOPHICAL MAGAZINE, 93, 3012-3028 (2013). (DOI: 10.1080/14786435.2013.799788) (abstract)
Electrostatic-Consistent Coarse-Grained Potentials for Molecular Simulations of Proteins, E Spiga and D Alemani and MT Degiacomi and M Cascella and M Dal Peraro, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 3515-3526 (2013). (DOI: 10.1021/ct400137q) (abstract)
Internal Correlations and Stability of Polydots, Soft Conjugated Polymeric Nanoparticles, S Maskey and NC Osti and D Perahia and GS Grest, ACS MACRO LETTERS, 2, 700-704 (2013). (DOI: 10.1021/mz400225d) (abstract)
Control of surface wettability via strain engineering, W Xiong and JZ Liu and ZL Zhang and QS Zheng, ACTA MECHANICA SINICA, 29, 543-549 (2013). (DOI: 10.1007/s10409-013-0063-9) (abstract)
Inhomogeneous Transport in Model Hydrated Polymer Electrolyte Supported Ultrathin Films, DD Borges and AA Franco and K Malek and G Gebel and S Mossa, ACS NANO, 7, 6767-6773 (2013). (DOI: 10.1021/nn401624p) (abstract)
Atomic-scale dynamic process of deformation-induced stacking fault tetrahedra in gold nanocrystals, JW Wang and S Narayanan and JY Huang and Z Zhang and T Zhu and SX Mao, NATURE COMMUNICATIONS, 4, 2340 (2013). (DOI: 10.1038/ncomms3340) (abstract)
Atomistic simulations on the mechanical properties of silicene nanoribbons under uniaxial tension, YH Jing and Y Sun and HW Niu and J Shen, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 250, 1505-1509 (2013). (DOI: 10.1002/pssb.201349023) (abstract)
Discrete breathers in hydrogenated graphene, B Liu and JA Baimova and SV Dmitriev and X Wang and HW Zhu and K Zhou, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, 305302 (2013). (DOI: 10.1088/0022-3727/46/30/305302) (abstract)
Heat transfer mechanism across few-layer graphene by molecular dynamics, M Shen and PK Schelling and P Keblinski, PHYSICAL REVIEW B, 88, 045444 (2013). (DOI: 10.1103/PhysRevB.88.045444) (abstract)
Between Scylla and Charybdis: Hydrophobic Graphene-Guided Water Diffusion on Hydrophilic Substrates, JS Kim and JS Choi and MJ Lee and BH Park and D Bukhvalov and YW Son and D Yoon and H Cheong and JN Yun and Y Jung and JY Park and M Salmeron, SCIENTIFIC REPORTS, 3, 2309 (2013). (DOI: 10.1038/srep02309) (abstract)
Dynamic Defrosting on Nanostructured Superhydrophobic Surfaces, JB Boreyko and BR Srijanto and TD Nguyen and C Vega and M Fuentes-Cabrera and CP Collier, LANGMUIR, 29, 9516-9524 (2013). (DOI: 10.1021/la401282c) (abstract)
Model-free test of local-density mean-field behavior in electric double layers, B Giera and N Henson and EM Kober and TM Squires and MS Shell, PHYSICAL REVIEW E, 88, 011301 (2013). (DOI: 10.1103/PhysRevE.88.011301) (abstract)
Bulge test at nano-scale: The surface effects, TQ Lu and C Chen and KJ Zhao and WX Zhang and TJ Wang, APPLIED PHYSICS LETTERS, 103, 053110 (2013). (DOI: 10.1063/1.4817298) (abstract)
Diffusion, adsorption, and desorption of molecular hydrogen on graphene and in graphite, J Petucci and C LeBlond and M Karimi and G Vidali, JOURNAL OF CHEMICAL PHYSICS, 139, 044706 (2013). (DOI: 10.1063/1.4813919) (abstract)
Molecular dynamics study of the pressure-dependent terahertz infrared absorption spectrum of alpha- and gamma-RDX, A Pereverzev and TD Sewell and DL Thompson, JOURNAL OF CHEMICAL PHYSICS, 139, 044108 (2013). (DOI: 10.1063/1.4813795) (abstract)
Dendritic brushes under theta and poor solvent conditions, LN Gergidis and A Kalogirou and A Charalambopoulos and C Vlahos, JOURNAL OF CHEMICAL PHYSICS, 139, 044913 (2013). (DOI: 10.1063/1.4816709) (abstract)
Numerical integration of the extended variable generalized Langevin equation with a positive Prony representable memory kernel, AD Baczewski and SD Bond, JOURNAL OF CHEMICAL PHYSICS, 139, 044107 (2013). (DOI: 10.1063/1.4815917) (abstract)
Graphitic Carbon-Water Nonbonded Interaction Parameters, YB Wu and NR Aluru, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 8802-8813 (2013). (DOI: 10.1021/jp402051t) (abstract)
Anisotropy of Water Dynamics in Clays: Insights from Molecular Simulations for Experimental QENS Analysis, V Marry and E Dubois and N Malikova and J Breu and W Haussler, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 15106-15115 (2013). (DOI: 10.1021/jp403501h) (abstract)
Thermodynamic and mechanical properties of copper precipitates in alpha-iron from atomistic simulations, P Erhart and J Marian and B Sadigh, PHYSICAL REVIEW B, 88, 024116 (2013). (DOI: 10.1103/PhysRevB.88.024116) (abstract)
Graphene microsheets enter cells through spontaneous membrane penetration at edge asperities and corner sites, YF Li and HY Yuan and A von dem Bussche and M Creighton and RH Hurt and AB Kane and HJ Gao, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 110, 12295-12300 (2013). (DOI: 10.1073/pnas.1222276110) (abstract)
Formation of quasi-icosahedral structures with multi-conjoint fivefold deformation twins in fivefold twinned metallic nanowires, S Jiang and YG Shen and YG Zheng and Z Chen, APPLIED PHYSICS LETTERS, 103, 041909 (2013). (DOI: 10.1063/1.4816666) (abstract)
A guiding potential method for evaluating the bending rigidity of tensionless lipid membranes from molecular simulation, S Kawamoto and T Nakamura and SO Nielsen and W Shinoda, JOURNAL OF CHEMICAL PHYSICS, 139, 034108 (2013). (DOI: 10.1063/1.4811677) (abstract)
Dislocation nucleation on a near surface void leading to surface protrusion growth under an external electric field, AS Pohjonen and S Parviainen and T Muranaka and F Djurabekova, JOURNAL OF APPLIED PHYSICS, 114, 033519 (2013). (DOI: 10.1063/1.4815938) (abstract)
Free energy calculations for molecular solids using GROMACS, JL Aragones and EG Noya and C Valeriani and C Vega, JOURNAL OF CHEMICAL PHYSICS, 139, 034104 (2013). (DOI: 10.1063/1.4812362) (abstract)
The influence of the projectile's velocity and diameter on the amorphization of silicon by electrosprayed nanodroplets, F Saiz and R Borrajo-Pelaez and M Gamero-Castano, JOURNAL OF APPLIED PHYSICS, 114, 034304 (2013). (DOI: 10.1063/1.4813416) (abstract)
Strain localization in a nanocrystalline metal: Atomic mechanisms and the effect of testing conditions, TJ Rupert, JOURNAL OF APPLIED PHYSICS, 114, 033527 (2013). (DOI: 10.1063/1.4815965) (abstract)
Tuning the thermal conductivity of silicene with tensile strain and isotopic doping: A molecular dynamics study, QX Pei and YW Zhang and ZD Sha and VB Shenoy, JOURNAL OF APPLIED PHYSICS, 114, 033526 (2013). (DOI: 10.1063/1.4815960) (abstract)
Effect of crosslink formation on heat conduction in amorphous polymers, G Kikugawa and TG Desai and P Keblinski and T Ohara, JOURNAL OF APPLIED PHYSICS, 114, 034302 (2013). (DOI: 10.1063/1.4813505) (abstract)
Wetting behavior of water droplet on solid surfaces in solvent environment: A molecular simulation study, MQ Yan and XN Yang and YJ Lu, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 429, 142-148 (2013). (DOI: 10.1016/j.colsurfa.2013.03.067) (abstract)
Hydrodynamic effects on flow-induced polymer translocation through a microfluidic channel, XJ Li and IV Pivkin and HJ Liang, POLYMER, 54, 4309-4317 (2013). (DOI: 10.1016/j.polymer.2013.06.022) (abstract)
Properties of liquid iron along the melting line up to Earth-core pressures, YD Fomin and VN Ryzhov and VV Brazhkin, JOURNAL OF PHYSICS- CONDENSED MATTER, 25, 285104 (2013). (DOI: 10.1088/0953-8984/25/28/285104) (abstract)
Fractional Hoppinglike Motion in Columnar Mesophases of Semiflexible Rodlike Particles, S Naderi and E Pouget and P Ballesta and P van der Schoot and MP Lettinga and E Grelet, PHYSICAL REVIEW LETTERS, 111, 037801 (2013). (DOI: 10.1103/PhysRevLett.111.037801) (abstract)
Molecular Dynamics Simulations on Gate Opening in ZIF-8: Identification of Factors for Ethane and Propane Separation, B Zheng and YC Pan and ZP Lai and KW Huang, LANGMUIR, 29, 8865-8872 (2013). (DOI: 10.1021/la401015m) (abstract)
Predicting the Anchoring of Liquid Crystals at a Solid Surface: 5-Cyanobiphenyl on Cristobalite and Glassy Silica Surfaces of Increasing Roughness, OM Roscioni and L Muccioli and RG Della Valle and A Pizzirusso and M Ricci and C Zannoni, LANGMUIR, 29, 8950-8958 (2013). (DOI: 10.1021/la400857s) (abstract)
Influence of ion irradiation induced defects on mechanical properties of copper nanowires, WN Li and LX Sun and JM Xue and JX Wang and HL Duan, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 307, 158-164 (2013). (DOI: 10.1016/j.nimb.2013.01.013) (abstract)
Molecular dynamics simulation of Coulomb explosion and structural changes in silicon, ZY Li and D Chen and J Wang and L Shao, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 307, 86-88 (2013). (DOI: 10.1016/j.nimb.2013.02.049) (abstract)
Molecular dynamics simulation of damage cascade creation in SiC composites containing SiC/graphite interface, J Wallace and D Chen and J Wang and L Shao, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 307, 81-85 (2013). (DOI: 10.1016/j.nimb.2013.02.036) (abstract)
Deformation mechanisms of irradiated metallic nanofoams, LA Zepeda- Ruiz and E Martinez and M Caro and EG Fu and A Caro, APPLIED PHYSICS LETTERS, 103, 031909 (2013). (DOI: 10.1063/1.4813863) (abstract)
Modeling mechanophore activation within a crosslinked glassy matrix, MN Silberstein and KM Min and LD Cremar and CM Degen and TJ Martinez and NR Aluru and SR White and NR Sottos, JOURNAL OF APPLIED PHYSICS, 114, 023504 (2013). (DOI: 10.1063/1.4812581) (abstract)
Predicting alloy vibrational mode properties using lattice dynamics calculations, molecular dynamics simulations, and the virtual crystal approximation, JM Larkin and AJH McGaughey, JOURNAL OF APPLIED PHYSICS, 114, 023507 (2013). (DOI: 10.1063/1.4812737) (abstract)
Intrinsic loss due to unstable modes in graphene, K Kunal and NR Aluru, NANOTECHNOLOGY, 24, 275701 (2013). (DOI: 10.1088/0957-4484/24/27/275701) (abstract)
Fluctuating hydrodynamics simulations of coarse-grained lipid membranes under steady-state conditions and in shear flow, EG Brandt, PHYSICAL REVIEW E, 88, 012714 (2013). (DOI: 10.1103/PhysRevE.88.012714) (abstract)
Evolution of Pt Nanoparticles Supported on Fishbone-Type Carbon Nanofibers with Cone-Helix Structures: A Molecular Dynamics Study, HY Cheng and YA Zhu and PO Astrand and D Chen and P Li and XG Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 14261-14271 (2013). (DOI: 10.1021/jp401319n) (abstract)
Molecular Simulations on the Structure and Dynamics of Water-Methane Fluids between Na-Montmorillonite Clay Surfaces at Elevated Temperature and Pressure, Q Rao and Y Xiang and YS Leng, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 14061-14069 (2013). (DOI: 10.1021/jp403349p) (abstract)
Lattice Boltzmann simulations of anisotropic particles at liquid interfaces, F Gunther and F Janoschek and S Frijters and J Harting, COMPUTERS & FLUIDS, 80, 184-189 (2013). (DOI: 10.1016/j.compfluid.2012.03.020) (abstract)
Mg Doping Affects Dislocation Core Structures in GaN, SK Rhode and MK Horton and MJ Kappers and S Zhang and CJ Humphreys and RO Dusane and SL Sahonta and MA Moram, PHYSICAL REVIEW LETTERS, 111, 025502 (2013). (DOI: 10.1103/PhysRevLett.111.025502) (abstract)
Toward Effective CO2/CH4 Separations by Sulfur-Containing PIMs via Predictive Molecular Simulations, KE Hart and LJ Abbott and NB McKeown and CM Colina, MACROMOLECULES, 46, 5371-5380 (2013). (DOI: 10.1021/ma400334b) (abstract)
Competitive I-2 Sorption by Cu-BTC from Humid Gas Streams, DF Sava and KW Chapman and MA Rodriguez and JA Greathouse and PS Crozier and HY Zhao and PJ Chupas and TM Nenoff, CHEMISTRY OF MATERIALS, 25, 2591-2596 (2013). (DOI: 10.1021/cm401762g) (abstract)
Influence of Cation Type on Ionic Aggregates in Precise Ionomers, DS Bolintineanu and MJ Stevens and AL Frischknecht, MACROMOLECULES, 46, 5381-5392 (2013). (DOI: 10.1021/ma400848m) (abstract)
Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in alpha-Fe, P Erhart and B Sadigh, PHYSICAL REVIEW LETTERS, 111, 025701 (2013). (DOI: 10.1103/PhysRevLett.111.025701) (abstract)
Thermal fluctuations of hydrodynamic flows in nanochannels, F Detcheverry and L Bocquet, PHYSICAL REVIEW E, 88, 012106 (2013). (DOI: 10.1103/PhysRevE.88.012106) (abstract)
Water polarization induced by thermal gradients: The extended simple point charge model (SPC/E), JA Armstrong and F Bresme, JOURNAL OF CHEMICAL PHYSICS, 139, 014504 (2013). (DOI: 10.1063/1.4811291) (abstract)
Template-assisted nanostructure fabrication by glancing angle deposition: a molecular dynamics study, JJ Zhang and YZ Cao and Q Gao and C Wu and FL Yu and YC Liang, NANOSCALE RESEARCH LETTERS, 8, 312 (2013). (DOI: 10.1186/1556-276X-8-312) (abstract)
Partition and Structure of Aqueous NaCl and CaCl2 Electrolytes in Carbon-Slit Electrodes, RK Kalluri and TA Ho and J Biener and MM Biener and A Striolo, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 13609-13619 (2013). (DOI: 10.1021/jp4002127) (abstract)
Efficient and Accurate Methods for Characterizing Effects of Framework Flexibility on Molecular Diffusion in Zeolites: CH4 Diffusion in Eight Member Ring Zeolites, RV Awati and PI Ravikovitch and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 13462-13473 (2013). (DOI: 10.1021/jp402959t) (abstract)
Simple model for chain packing and crystallization of soft colloidal polymers, RS Hoy and NC Karayiannis, PHYSICAL REVIEW E, 88, 012601 (2013). (DOI: 10.1103/PhysRevE.88.012601) (abstract)
Parallel multiscale simulations of a brain aneurysm, L Grinberg and DA Fedosov and GE Karniadakis, JOURNAL OF COMPUTATIONAL PHYSICS, 244, 131-147 (2013). (DOI: 10.1016/j.jcp.2012.08.023) (abstract)
Comparison of Cu thin films deposited on Si substrates with different surfaces and temperatures, J Zhang and C Liu and J Fan, APPLIED SURFACE SCIENCE, 276, 417-423 (2013). (DOI: 10.1016/j.apsusc.2013.03.109) (abstract)
On the Conditions of Strain Localization and Microstructure Fragmentation under High-Rate Loading, MP Bondar and SG Psakhie and AI Dmitriev and AY Nikonov, PHYSICAL MESOMECHANICS, 16, 191-199 (2013). (DOI: 10.1134/S1029959913030028) (abstract)
Tungsten surface evolution by helium bubble nucleation, growth and rupture, F Sefta and KD Hammond and N Juslin and BD Wirth, NUCLEAR FUSION, 53, 073015 (2013). (DOI: 10.1088/0029-5515/53/7/073015) (abstract)
Strengthening effect of single-atomic-layer graphene in metal-graphene nanolayered composites, Y Kim and J Lee and MS Yeom and JW Shin and H Kim and Y Cui and JW Kysar and J Hone and Y Jung and S Jeon and SM Han, NATURE COMMUNICATIONS, 4, 2114 (2013). (DOI: 10.1038/ncomms3114) (abstract)
Shear responses of (1)over-bar 1 0-tilt {115}/{111} asymmetric tilt grain boundaries in fcc metals by atomistic simulations, L Wan and J Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 055013 (2013). (DOI: 10.1088/0965-0393/21/5/055013) (abstract)
Molecular dynamics simulations of the deformation behavior of gadolinia-doped ceria solid electrolytes under tensile loading, Y Sun and C Wang and YJ Chen, JOURNAL OF POWER SOURCES, 233, 131-138 (2013). (DOI: 10.1016/j.jpowsour.2013.01.139) (abstract)
Molecular dynamics simulations on the effect of sub-surface helium bubbles on the sputtering yield of tungsten, F Sefta and N Juslin and KD Hammond and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 438, S493-S496 (2013). (DOI: 10.1016/j.jnucmat.2013.01.101) (abstract)
On "bubbly" structures in plasma facing components, SI Krasheninnikov and RD Smirnov, JOURNAL OF NUCLEAR MATERIALS, 438, S861-S864 (2013). (DOI: 10.1016/j.jnucmat.2013.01.186) (abstract)
Effects of Disordered Atoms and Nanopores on Mechanical Properties of beta-Zn4Sb3: a Molecular Dynamics Study, GD Li and Y Li and QJ Zhang and LS Liu and PC Zhai, JOURNAL OF ELECTRONIC MATERIALS, 42, 1514-1521 (2013). (DOI: 10.1007/s11664-012-2305-1) (abstract)
Molecular Dynamics Simulation on Mechanics of Mg2Si Nanofilm, R Yu and SY Yang and PC Zhai and LS Liu, JOURNAL OF ELECTRONIC MATERIALS, 42, 1458-1462 (2013). (DOI: 10.1007/s11664-012-2289-x) (abstract)
Surface Energy-Controlled Self-Collapse of Carbon Nanotube Bundles With Large and Reversible Volumetric Deformation, Y Cheng and NM Pugno and XH Shi and B Chen and HJ Gao, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, 040902 (2013). (DOI: 10.1115/1.4024174) (abstract)
Failure of Graphdiyne: Structurally Directed Delocalized Crack Propagation, DB Brommer and MJ Buehler, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 80, 040908 (2013). (DOI: 10.1115/1.4024176) (abstract)
Bending of Layer-by-Layer Films Driven by an External Magnetic Field, CM Miyazaki and A Riul and DS Dos Santos and M Ferreira and CJL Constantino and MA Pereira-da-Silva and R Paupitz and DS Galvao and ON Oliveira, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 14, 12953-12969 (2013). (DOI: 10.3390/ijms140712953) (abstract)
Use of a two-dimensional discrete-element line-sink model to gain insight into tunnelling-induced deformations, T Bym and G Marketos and JB Burland and C O'Sullivan, GEOTECHNIQUE, 63, 791-795 (2013). (DOI: 10.1680/geot.12.T.003) (abstract)
Performance modeling of microsecond scale biological molecular dynamics simulations on heterogeneous architectures, PK Agarwal and S Hampton and J Poznanovic and A Ramanthan and SR Alam and PS Crozier, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 25, 1356-1375 (2013). (DOI: 10.1002/cpe.2943) (abstract)
Comparison of isotope effects on thermal conductivity of graphene nanoribbons and carbon nanotubes, XQ Li and J Chen and CX Yu and G Zhang, APPLIED PHYSICS LETTERS, 103, 013111 (2013). (DOI: 10.1063/1.4813111) (abstract)
Graphene mediated thermal resistance reduction at strongly coupled interfaces, M Hu and D Poulikakos, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 62, 205-213 (2013). (DOI: 10.1016/j.ijheatmasstransfer.2013.02.045) (abstract)
Direct micromechanics derivation and DEM confirmation of the elastic moduli of isotropic particulate materials: Part I No particle rotation, JA Fleischmann and WJ Drugan and ME Plesha, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1569-1584 (2013). (DOI: 10.1016/j.jmps.2013.01.010) (abstract)
Nonlinear failure analysis of carbon nanotubes by using molecular- mechanics based models, C Baykasoglu and M Kirca and A Mugan, COMPOSITES PART B-ENGINEERING, 50, 150-157 (2013). (DOI: 10.1016/j.compositesb.2013.02.008) (abstract)
Computational design of a CNT carrier for a high affinity bispecific anti-HER2 antibody based on trastuzumab and pertuzumab Fabs, K Salazar- Salinas and C Kubli-Garfias and JM Seminario, JOURNAL OF MOLECULAR MODELING, 19, 2797-2810 (2013). (DOI: 10.1007/s00894-012-1638-2) (abstract)
A molecular dynamics study on sI hydrogen hydrate, S Mondal and S Ghosh and PK Chattaraj, JOURNAL OF MOLECULAR MODELING, 19, 2785-2790 (2013). (DOI: 10.1007/s00894-012-1625-7) (abstract)
Numerical analysis of shape transition in graphene nanoribbons, MC Wang and C Yan and L Ma and N Hu and GP Zhang, COMPUTATIONAL MATERIALS SCIENCE, 75, 69-72 (2013). (DOI: 10.1016/j.commatsci.2013.04.014) (abstract)
Mechanical behavior of gallium nitride nanosheets using molecular dynamics, JVN Sarma and R Chowdhury and R Jayaganthan, COMPUTATIONAL MATERIALS SCIENCE, 75, 29-34 (2013). (DOI: 10.1016/j.commatsci.2013.03.035) (abstract)
Interaction between P3HT and Au/Ag/Cu/Al nanowires: A molecular dynamics study, E Zaminpayma, COMPUTATIONAL MATERIALS SCIENCE, 75, 24-28 (2013). (DOI: 10.1016/j.commatsci.2013.03.040) (abstract)
Ionic Liquid Confined in Nafion: Toward Molecular-Level Understanding, DL Sun and J Zhou, AICHE JOURNAL, 59, 2630-2639 (2013). (DOI: 10.1002/aic.14009) (abstract)
Role of Guest Molecules on the Hydrate Growth at Vapor-Liquid Interfaces, DS Bai and B Liu and GJ Chen and XR Zhang and WC Wang, AICHE JOURNAL, 59, 2621-2629 (2013). (DOI: 10.1002/aic.14011) (abstract)
Effects of anisotropy on the equilibrium shape of nanoscale pores at grain boundaries, P Wynblatt and D Chatain, ACTA MATERIALIA, 61, 4572-4580 (2013). (DOI: 10.1016/j.actamat.2013.04.025) (abstract)
The heat dissipation model and desensitizing mechanism of the HMX/additive interfaces: a theoretical investigation based on linear response theory, Y Long and J Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 055025 (2013). (DOI: 10.1088/0965-0393/21/5/055025) (abstract)
An empirical model for silver tantalate, H Gao and A Otero-de-la-Roza and SM Aouadi and ER Johnson and A Martini, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 055002 (2013). (DOI: 10.1088/0965-0393/21/5/055002) (abstract)
Virtual diffraction analysis of Ni 010 symmetric tilt grain boundaries, SP Coleman and DE Spearot and L Capolungo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 055020 (2013). (DOI: 10.1088/0965-0393/21/5/055020) (abstract)
Dislocations with edge components in nanocrystalline bcc Mo, GM Cheng and WZ Xu and WW Jian and H Yuan and MH Tsai and YT Zhu and YF Zhang and PC Millett, JOURNAL OF MATERIALS RESEARCH, 28, 1820-1826 (2013). (DOI: 10.1557/jmr.2012.403) (abstract)
Molecular dynamics simulations of an electrified water/Pt(111) interface using point charge dissociative water, KY Yeh and MJ Janik and JK Maranas, ELECTROCHIMICA ACTA, 101, 308-325 (2013). (DOI: 10.1016/j.electacta.2013.03.107) (abstract)
Tunable mechanical properties of diamond superlattices generated by interlayer bonding in twisted bilayer graphene, AS Machado and D Maroudas and AR Muniz, APPLIED PHYSICS LETTERS, 103, 013113 (2013). (DOI: 10.1063/1.4813271) (abstract)
Mechanical properties of irradiated single-layer graphene, C Carpenter and D Maroudas and A Ramasubramaniam, APPLIED PHYSICS LETTERS, 103, 013102 (2013). (DOI: 10.1063/1.4813010) (abstract)
Comparison of Molecular and Primitive Solvent Models for Electrical Double Layers in Nanochannels, JW Lee and JA Templeton and KK Mandadapu and JA Zimmerman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 3051-3061 (2013). (DOI: 10.1021/ct4002043) (abstract)
A modified kinetic theory for frictional granular flows in dense and dilute regimes, S Chialvo and S Sundaresan, PHYSICS OF FLUIDS, 25, 070603 (2013). (DOI: 10.1063/1.4812804) (abstract)
Atomic Structure and Magnetic Properties of HfCo7 Alloy, MC Nguyen and LQ Ke and X Zhao and V Antropov and CZ Wang and KM Ho, IEEE TRANSACTIONS ON MAGNETICS, 49, 3281-3283 (2013). (DOI: 10.1109/TMAG.2013.2240272) (abstract)
An SPMD-Like Algorithm for Parallelizing Molecular Dynamics Using OpenMP, MZ Bai and SX Sun and H Tang and YS Dou and GV Lo, COMPUTING IN SCIENCE & ENGINEERING, 15, 48-56 (2013). (DOI: 10.1109/MCSE.2012.66) (abstract)
Numerical Analysis of Circular Graphene Bubbles, P Wang and W Gao and ZY Cao and KM Liechti and R Huang, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 80, 040905 (2013). (DOI: 10.1115/1.4024169) (abstract)
On the Fracture of Supported Graphene Under Pressure, ZG Song and ZP Xu and XL Huang and JY Kim and QS Zheng, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 80, 040911 (2013). (DOI: 10.1115/1.4024198) (abstract)
Molecular Mass Transportation Via Carbon Nanoscrolls, YJ Huang and T Li, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, 040903 (2013). (DOI: 10.1115/1.4024167) (abstract)
Evolution of Pt Clusters on Graphene Induced by Electron Irradiation, CZ Dong and WP Zhu and SY Zhao and P Wang and HT Wang and W Yang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, 040904 (2013). (DOI: 10.1115/1.4024168) (abstract)
Sample Size Dependence of Crack-tip Microstructure and Stress Evolutions in Single Crystal Nickel, WP Wu and ZZ Yao, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 93, 235-252 (2013). (abstract)
Pivot Algorithm and Push-off Method for Efficient System Generation of All-Atom Polymer Melts: Application to Hydroxyl-Terminated Polybutadiene, MG Frohlich and TD Sewell, MACROMOLECULAR THEORY AND SIMULATIONS, 22, 344-353 (2013). (DOI: 10.1002/mats.201300103) (abstract)
Elementary Mechanisms of Shear-Coupled Grain Boundary Migration, A Rajabzadeh and F Mompiou and M Legros and N Combe, PHYSICAL REVIEW LETTERS, 110, 265507 (2013). (DOI: 10.1103/PhysRevLett.110.265507) (abstract)
Molecular dynamics investigation of the thermomechanical behavior of monolayer GaN, JVN Sarma and R Chowdhury and R Jayaganthan, JOURNAL OF APPLIED PHYSICS, 113, 243504 (2013). (DOI: 10.1063/1.4812328) (abstract)
The role of graphene in enhancing the stiffness of polymeric material: A molecular modeling approach, R Rahman, JOURNAL OF APPLIED PHYSICS, 113, 243503 (2013). (DOI: 10.1063/1.4812275) (abstract)
Boron Nitride Mono layer: A Strain-Tunable Nanosensor, M Neek-Amal and J Beheshtian and A Sadeghi and KH Michel and FM Peeters, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 13261-13267 (2013). (DOI: 10.1021/jp402122c) (abstract)
Molecular Dynamics Simulation and Characterization of Graphene- Cellulose Nanocomposites, R Rahman and JT Foster and A Haque, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 5344-5353 (2013). (DOI: 10.1021/jp402814t) (abstract)
Peierls Stress of Dislocations in Molecular Crystal Cyclotrimethylene Trinitramine, N Mathew and CR Picu and PW Chung, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 5326-5334 (2013). (DOI: 10.1021/jp401368t) (abstract)
A Combined Experimental and Computational Study of the Substituent Effect on Micellar Behavior of gamma-Substituted Thermoresponsive Amphiphilic Poly(epsilon-caprolactone)s, J Hao and YX Cheng and RJKU Ranatunga and S Senevirathne and MC Biewer and SO Nielsen and Q Wang and MC Stefan, MACROMOLECULES, 46, 4829-4838 (2013). (DOI: 10.1021/ma400855z) (abstract)
Influence of Backbone Rigidity on Nanoscale Confinement Effects in Model Glass-Forming Polymers, A Shavit and RA Riggleman, MACROMOLECULES, 46, 5044-5052 (2013). (DOI: 10.1021/ma400210w) (abstract)
Toughness Governs the Rupture of the Interfacial H-Bond Assemblies at a Critical Length Scale in Hybrid Materials, N Sakhavand and P Muthuramalingam and R Shahsavari, LANGMUIR, 29, 8154-8163 (2013). (DOI: 10.1021/la4014015) (abstract)
Investigation of ripple-limited low-field mobility in large-scale graphene nanoribbons, M Luisier and TB Boykin and Z Ye and A Martini and G Klimeck and N Kharche and X Jiang and S Nayak, APPLIED PHYSICS LETTERS, 102, 253506 (2013). (DOI: 10.1063/1.4811761) (abstract)
Multiscale modeling with smoothed dissipative particle dynamics, PM Kulkarni and CC Fu and MS Shell and LG Leal, JOURNAL OF CHEMICAL PHYSICS, 138, 234105 (2013). (DOI: 10.1063/1.4810754) (abstract)
Molecular dynamics simulation of radiation damage in CaCd6 quasicrystal cubic approximant up to 10 keV, PH Chen and K Avchachov and K Nordlund and K Pussi, JOURNAL OF CHEMICAL PHYSICS, 138, 234505 (2013). (DOI: 10.1063/1.4811183) (abstract)
Growth of single-walled Ag and Cu nanotubes confined in carbon nanotubes, studied by molecular dynamics simulations, Y Han and R Li and Y Ge and JM Dong, JOURNAL OF APPLIED PHYSICS, 113, 234303 (2013). (DOI: 10.1063/1.4811368) (abstract)
New Twin Structures in GaN Nanowires, S Dai and J Zhao and MR He and H Wu and L Xie and J Zhu, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 12895-12901 (2013). (DOI: 10.1021/jp403263u) (abstract)
Prebiotic Chemistry within a Simple Impacting Icy Mixture, N Goldman and I Tamblyn, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 5124-5131 (2013). (DOI: 10.1021/jp402976n) (abstract)
Effect of Carbon Nanotube Dispersion on Glass Transition in Cross- Linked Epoxy-Carbon Nanotube Nanocomposites: Role of Interfacial Interactions, KS Khare and R Khare, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 7444-7454 (2013). (DOI: 10.1021/jp401614p) (abstract)
Nanoparticles Adsorbed at the Water/Oil Interface: Coverage and Composition Effects on Structure and Diffusion, XC Luu and J Yu and A Striolo, LANGMUIR, 29, 7221-7228 (2013). (DOI: 10.1021/la304828u) (abstract)
Effect of Interface Phase Transformations on Diffusion and Segregation in High-Angle Grain Boundaries, T Frolov and SV Divinski and M Asta and Y Mishin, PHYSICAL REVIEW LETTERS, 110, 255502 (2013). (DOI: 10.1103/PhysRevLett.110.255502) (abstract)
Negative expansions of interatomic distances in metallic melts, HB Lou and XD Wang and QP Cao and DX Zhang and J Zhang and TD Hu and HK Mao and JZ Jiang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 110, 10068-10072 (2013). (DOI: 10.1073/pnas.1307967110) (abstract)
A molecular dynamics study of the effect of impact velocity, particle size and angle of impact of abrasive grain in the Vibration Assisted Nano Impact-machining by Loose Abrasives, S James and MM Sundaram, WEAR, 303, 510-518 (2013). (DOI: 10.1016/j.wear.2013.03.039) (abstract)
Atomistic scale tribological behaviors in nano-grained and single crystal copper systems, K Sun and L Fang and ZY Yan and JP Sun, WEAR, 303, 191-201 (2013). (DOI: 10.1016/j.wear.2013.03.011) (abstract)
Neutral-cluster implantation in polymers by computer experiments, R Cardia and C Melis and L Colombo, JOURNAL OF APPLIED PHYSICS, 113, 224307 (2013). (DOI: 10.1063/1.4810933) (abstract)
Structural and dynamic properties of calcium aluminosilicate melts: A molecular dynamics study, M Bouhadja and N Jakse and A Pasturel, JOURNAL OF CHEMICAL PHYSICS, 138, 224510 (2013). (DOI: 10.1063/1.4809523) (abstract)
Atomic-Scale Quantification of the Chemical Modification of Polystyrene through S, SC, and SH Deposition from Molecular Dynamics Simulations, K Choudhary and LB Hill and C Glosser and TW Kemper and EW Bucholz and SB Sinnott, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 12103-12110 (2013). (DOI: 10.1021/jp401143h) (abstract)
Molecular Dynamics Simulation of Homogeneous Crystal Nucleation in Polyethylene, P Yi and CR Locker and GC Rutledge, MACROMOLECULES, 46, 4723-4733 (2013). (DOI: 10.1021/ma4004659) (abstract)
Quantifying Disorder through Conditional Entropy: An Application to Fluid Mixing, GB Brandani and M Schor and CE MacPhee and H Grubmuller and U Zachariae and D Marenduzzo, PLOS ONE, 8, e65617 (2013). (DOI: 10.1371/journal.pone.0065617) (abstract)
Fluorescence correlation spectroscopy of repulsive systems: Theory, simulation, and experiment, LG Feng and JF Yang and J Zhao and DP Wang and K Koynov and HJ Butt, JOURNAL OF CHEMICAL PHYSICS, 138, 214902 (2013). (DOI: 10.1063/1.4807860) (abstract)
Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose, S Markutsya and A Devarajan and JY Baluyut and TL Windus and MS Gordon and MH Lamm, JOURNAL OF CHEMICAL PHYSICS, 138, 214108 (2013). (DOI: 10.1063/1.4808025) (abstract)
Self-assembly of binary nanoparticles on soft elastic shells, YW Jiang and D Zhang and YK Jin and LX Zhang, JOURNAL OF CHEMICAL PHYSICS, 138, 214901 (2013). (DOI: 10.1063/1.4807592) (abstract)
The underestimated thermal conductivity of graphene in thermal-bridge measurement: A computational study, CX Yu and G Zhang, JOURNAL OF APPLIED PHYSICS, 113, 214304 (2013). (DOI: 10.1063/1.4809554) (abstract)
Wetting on flexible hydrophilic pillar-arrays, QZ Yuan and YP Zhao, SCIENTIFIC REPORTS, 3, 1944 (2013). (DOI: 10.1038/srep01944) (abstract)
Molecular dynamics simulations of rate-dependent grain growth during the surface indentation of nanocrystalline nickel, GJ Tucker and SM Foiles, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 571, 207-214 (2013). (DOI: 10.1016/j.msea.2012.08.045) (abstract)
Anomalously slow crystal growth of the glass-forming alloy CuZr, CG Tang and P Harrowell, NATURE MATERIALS, 12, 507-511 (2013). (DOI: 10.1038/NMAT3631) (abstract)
Resonant Tunneling in Graphene Pseudomagnetic Quantum Dots, ZN Qi and DA Bahamon and VM Pereira and HS Park and DK Campbell and AH Castro Neto, NANO LETTERS, 13, 2692-2697 (2013). (DOI: 10.1021/nl400872q) (abstract)
How Graphene Slides: Measurement and Theory of Strain-Dependent Frictional Forces between Graphene and SiO2, AL Kitt and ZN Qi and S Remi and HS Park and AK Swan and BB Goldberg, NANO LETTERS, 13, 2605-2610 (2013). (DOI: 10.1021/nl4007112) (abstract)
Atomistic simulations of nanoindentation on the basal plane of crystalline molybdenum disulfide (MoS2), JA Stewart and DE Spearot, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 045003 (2013). (DOI: 10.1088/0965-0393/21/4/045003) (abstract)
Comparison of molecular dynamics simulation methods for the study of grain boundary migration, MI Mendelev and C Deng and CA Schuh and DJ Srolovitz, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 045017 (2013). (DOI: 10.1088/0965-0393/21/4/045017) (abstract)
Atomistic potentials for palladium-silver hydrides, LM Hale and BM Wong and JA Zimmerman and XW Zhou, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 045005 (2013). (DOI: 10.1088/0965-0393/21/4/045005) (abstract)
An Atomistic-Based Hierarchical Multiscale Examination of Age Hardening in an Al-Cu Alloy, CV Singh and DH Warner, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 44A, 2625-2644 (2013). (DOI: 10.1007/s11661-013-1614-1) (abstract)
Surface-induced structural transformation in nanowires, F Ma and KW Xu and PK Chu, MATERIALS SCIENCE & ENGINEERING R-REPORTS, 74, 173-209 (2013). (DOI: 10.1016/j.mser.2013.05.001) (abstract)
Grain misorientation and grain-boundary rotation dependent mechanical properties in polycrystalline graphene, JT Wu and YJ Wei, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1421-1432 (2013). (DOI: 10.1016/j.jmps.2013.01.008) (abstract)
Ice or water: thermal properties of monolayer water adsorbed on a substrate, J Cheh and Y Gao and CL Wang and H Zhao and HP Fang, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, P06009 (2013). (DOI: 10.1088/1742-5468/2013/06/P06009) (abstract)
Temperature effects on alkaline earth metal ions adsorption on gibbsite: Approaches from macroscopic sorption experiments and molecular dynamics simulations, LE Katz and LJ Criscenti and CC Chen and JP Larentzos and HM Liljestrand, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 399, 68-76 (2013). (DOI: 10.1016/j.jcis.2012.05.011) (abstract)
A molecular dynamics study of effective thermal conductivity in nanocomposites, ZT Tian and H Hu and Y Sun, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 61, 577-582 (2013). (DOI: 10.1016/j.ijheatmasstransfer.2013.02.023) (abstract)
Zwitterion Functionalized Carbon Nanotube/Polyamide Nanocomposite Membranes for Water Desalination, WF Chan and HY Chen and A Surapathi and MG Taylor and XH Shao and E Marand and JK Johnson, ACS NANO, 7, 5308-5319 (2013). (DOI: 10.1021/nn4011494) (abstract)
Quantitative chemical evaluation of dilute GaNAs using ADF STEM: Avoiding surface strain induced artifacts, T Grieb and K Muller and R Fritz and V Grillo and M Schowalter and K Volz and A Rosenauer, ULTRAMICROSCOPY, 129, 1-9 (2013). (DOI: 10.1016/j.ultramic.2013.02.006) (abstract)
Exploring grain boundary energy landscapes with the activation- relaxation technique, KC Alexander and CA Schuh, SCRIPTA MATERIALIA, 68, 937-940 (2013). (DOI: 10.1016/j.scriptamat.2013.02.038) (abstract)
A multiscale framework for high-velocity impact process with combined material point method and molecular dynamics, Y Liu and HK Wang and X Zhang, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 9, 127-139 (2013). (DOI: 10.1007/s10999-013-9213-2) (abstract)
Molecular dynamics simulation of the thermal conductivity of shorts strips of graphene and silicene: a comparative study, TY Ng and JJ Yeo and ZS Liu, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 9, 105-114 (2013). (DOI: 10.1007/s10999-013-9215-0) (abstract)
Deformation modes in magnesium (0001) and (0 1 (1)over-bar 1) single crystals: simulations versus experiments, A Luque and M Ghazisaeidi and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 045010 (2013). (DOI: 10.1088/0965-0393/21/4/045010) (abstract)
A molecular dynamics study of the thermodynamic properties of barium zirconate, WF Goh and SA Khan and TL Yoon, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 045001 (2013). (DOI: 10.1088/0965-0393/21/4/045001) (abstract)
Dynamical characterization of active regions environments for ion dynamics in Lithium metasilicate glasses, C Balbuena and MA Frechero and RA Montani, JOURNAL OF NON-CRYSTALLINE SOLIDS, 369, 17-22 (2013). (DOI: 10.1016/j.jnoncrysol.2013.03.017) (abstract)
Smoothed particle hydrodynamics non-Newtonian model for ice-sheet and ice-shelf dynamics, W Pan and AM Tartakovsky and JJ Monaghan, JOURNAL OF COMPUTATIONAL PHYSICS, 242, 828-842 (2013). (DOI: 10.1016/j.jcp.2012.10.027) (abstract)
Quantitative Comparison of Two-Dimensional and Three-Dimensional Discrete-Element Simulations of Nominally Two-Dimensional Shear Flow, JA Fleischmann and ME Plesha and WJ Drugan, INTERNATIONAL JOURNAL OF GEOMECHANICS, 13, 205-212 (2013). (DOI: 10.1061/(ASCE)GM.1943-5622.0000202) (abstract)
A theoretical analysis of cohesive energy between carbon nanotubes, graphene and substrates, JH Zhao and JW Jiang and Y Jia and WL Guo and T Rabczuk, CARBON, 57, 108-119 (2013). (DOI: 10.1016/j.carbon.2013.01.041) (abstract)
Molecular dynamic study on contact angle of water droplet on a single- wall carbon nanotube (SWCNT) plate, YJ Mao and CL Chen and YW Zhang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 111, 747-754 (2013). (DOI: 10.1007/s00339-013-7699-y) (abstract)
Surface Hydrophilicity of Spherical Micelle from Self-Assembly of Random Copolymer: A Dissipative Particle Dynamics Simulation, ML Chen and LX Wang and SS Chen and XY Liu, ACTA PHYSICO-CHIMICA SINICA, 29, 1201-1208 (2013). (DOI: 10.3866/PKU.WHXB201303202) (abstract)
MOF-FF - A flexible first-principles derived force field for metal- organic frameworks, S Bureekaew and S Amirjalayer and M Tafipolsky and C Spickermann and TK Roy and R Schmid, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 250, 1128-1141 (2013). (DOI: 10.1002/pssb.201248460) (abstract)
Interfacial trapping mechanism of He in Cu-Nb multilayer materials, MG McPhie and L Capolungo and AY Dunn and M Cherkaui, JOURNAL OF NUCLEAR MATERIALS, 437, 222-228 (2013). (DOI: 10.1016/j.jnucmat.2013.02.015) (abstract)
Substrate-based galvanic replacement reactions carried out on heteroepitaxially formed silver templates, KD Gilroy and P Farzinpour and A Sundar and T Tan and RA Hughes and S Neretina, NANO RESEARCH, 6, 418-428 (2013). (DOI: 10.1007/s12274-013-0319-5) (abstract)
Melting of Mesoscale Lennard-Jones Crystals with Free Surfaces, VV Hoang and TP Duy, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 82, 064601 (2013). (DOI: 10.7566/JPSJ.82.064601) (abstract)
Structure and shear deformation of metallic crystalline-amorphous interfaces, C Brandl and TC Germann and A Misra, ACTA MATERIALIA, 61, 3600-3611 (2013). (DOI: 10.1016/j.actamat.2013.02.047) (abstract)
Molecular dynamics simulation on microstructure evolution during solidification of copper nanoparticles, YQ Yuan and XG Zeng and HY Chen and AL Yao and YF Hu, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 62, 1645-1651 (2013). (DOI: 10.3938/jkps.62.1645) (abstract)
A stochastic algorithm for modeling heat welded random carbon nanotube network, M Kirca and X Yang and AC To, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 259, 1-9 (2013). (DOI: 10.1016/j.cma.2013.02.014) (abstract)
Numerical and experimental simulation of wave formation during explosion welding, SK Godunov and SP Kiselev and IM Kulikov and VI Mali, PROCEEDINGS OF THE STEKLOV INSTITUTE OF MATHEMATICS, 281, 12-26 (2013). (DOI: 10.1134/S0081543813040032) (abstract)
Challenges in Multiscale Modeling of Polymer Dynamics, Y Li and BC Abberton and M Kroger and WK Liu, POLYMERS, 5, 751-832 (2013). (DOI: 10.3390/polym5020751) (abstract)
The Formation of Molecular Junctions between Graphene Sheets, X Wu and HY Zhao and ML Zhong and H Murakawa and M Tsukamoto, MATERIALS TRANSACTIONS, 54, 940-946 (2013). (DOI: 10.2320/matertrans.MD201213) (abstract)
High-Pressure, High-Temperature Phase Diagram of Calcium Fluoride from Classical Atomistic Simulations, C Cazorla and D Errandonea, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 11292-11301 (2013). (DOI: 10.1021/jp401577j) (abstract)
Making Sense of Enthalpy of Vaporization Trends for Ionic Liquids: New Experimental and Simulation Data Show a Simple Linear Relationship and Help Reconcile Previous Data, SP Verevkin and DH Zaitsau and VN Emel'yanenko and AV Yermalayeu and C Schick and HJ Liu and EJ Maginn and S Bulut and I Krossing and R Kalb, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 6473-6486 (2013). (DOI: 10.1021/jp311429r) (abstract)
A Super Energy Mitigation Nanostructure at High Impact Speed Based on Buckyball System, J Xu and YB Li and Y Xiang and X Chen, PLOS ONE, 8, e64697 (2013). (DOI: 10.1371/journal.pone.0064697) (abstract)
Effects of alloying and local order in AuNi contacts for Ohmic radio frequency micro electro mechanical systems switches via multi-scale simulation, BE Gaddy and AI Kingon and DL Irving, JOURNAL OF APPLIED PHYSICS, 113, 203510 (2013). (DOI: 10.1063/1.4804954) (abstract)
Separation, folding and shearing of graphene layers during wedge-based mechanical exfoliation, B Jayasena and CD Reddy and S Subbiah, NANOTECHNOLOGY, 24, 205301 (2013). (DOI: 10.1088/0957-4484/24/20/205301) (abstract)
Force Field for Tricalcium Silicate and Insight into Nanoscale Properties: Cleavage, Initial Hydration, and Adsorption of Organic Molecules, RK Mishra and RJ Flatt and H Heinz, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 10417-10432 (2013). (DOI: 10.1021/jp312815g) (abstract)
Connectivity of icosahedral network and a dramatically growing static length scale in Cu-Zr binary metallic glasses, R Soklaski and Z Nussinov and Z Markow and KF Kelton and L Yang, PHYSICAL REVIEW B, 87, 184203 (2013). (DOI: 10.1103/PhysRevB.87.184203) (abstract)
Stability and Metastability of Bromine Clathrate Polymorphs, AH Nguyen and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 6330-6338 (2013). (DOI: 10.1021/jp403503d) (abstract)
A Combined Experimental-Computational Investigation of Methane Adsorption and Selectivity in a Series of Isoreticular Zeolitic Imidazolate Frameworks, Y Houndonougbo and C Signer and N He and W Morris and H Furukawa and KG Ray and DL Olmsted and M Asta and BB Laird and OM Yaghi, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 10326-10335 (2013). (DOI: 10.1021/jp3096192) (abstract)
Adhesive contact between a graphene sheet and a nano-scale corrugated surface, H Chen and Y Yao and SH Chen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, 205303 (2013). (DOI: 10.1088/0022-3727/46/20/205303) (abstract)
Thermal rectification at silicon/horizontally aligned carbon nanotube interfaces, XL Zhang and M Hu and DW Tang, JOURNAL OF APPLIED PHYSICS, 113, 194307 (2013). (DOI: 10.1063/1.4804071) (abstract)
Hierarchical multiscale model for biomechanics analysis of microfilament networks, T Li and YT Gu and XQ Feng and PKDV Yarlagadda and A Oloyede, JOURNAL OF APPLIED PHYSICS, 113, 194701 (2013). (DOI: 10.1063/1.4805029) (abstract)
Liquid-crystal mediated nanoparticle interactions and gel formation, JK Whitmer and AA Joshi and TF Roberts and JJ de Pablo, JOURNAL OF CHEMICAL PHYSICS, 138, 194903 (2013). (DOI: 10.1063/1.4802774) (abstract)
Uncertainty quantification in MD simulations of concentration driven ionic flow through a silica nanopore. I. Sensitivity to physical parameters of the pore, F Rizzi and RE Jones and BJ Debusschere and OM Knio, JOURNAL OF CHEMICAL PHYSICS, 138, 194104 (2013). (DOI: 10.1063/1.4804666) (abstract)
KINETICS OF GRAIN NUCLEATION IN SUPERCOOLED QUASI-TWO-DIMENSIONAL Cu, Y Choi, MODERN PHYSICS LETTERS B, 27, 1350082 (2013). (DOI: 10.1142/S0217984913500826) (abstract)
Femtosecond laser induced surface swelling in poly-methyl methacrylate, F Baset and K Popov and A Villafranca and JM Guay and Z Al-Rekabi and AE Pelling and L Ramunno and R Bhardwaj, OPTICS EXPRESS, 21, 12527-12538 (2013). (DOI: 10.1364/OE.21.012527) (abstract)
Assessment of surface potential models by molecular dynamics simulations of atom ejection from (100)-Si surfaces, G Hobler, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 303, 165-169 (2013). (DOI: 10.1016/j.nimb.2012.11.022) (abstract)
Modeling of self-localized vibrations and defect formation in solids, V Hizhnyakov and M Haas and A Pishtshev and A Shelkan and M Klopov, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 303, 91-94 (2013). (DOI: 10.1016/j.nimb.2013.01.055) (abstract)
Nonlinear Elasticity: From Single Chain to Networks and Gels, JMY Carrillo and FC MacKintosh and AV Dobrynin, MACROMOLECULES, 46, 3679-3692 (2013). (DOI: 10.1021/ma400478f) (abstract)
Dynamical simulation of dipolar Janus colloids: Dynamical properties, MC Hagy and R Hernandez, JOURNAL OF CHEMICAL PHYSICS, 138, 184903 (2013). (DOI: 10.1063/1.4803864) (abstract)
Thermal conductivity dependence on chain length in amorphous polymers, JH Zhao and JW Jiang and N Wei and YC Zhang and T Rabczuk, JOURNAL OF APPLIED PHYSICS, 113, 184304 (2013). (DOI: 10.1063/1.4804237) (abstract)
Interplay between hydrogen and vacancies in alpha-Fe, E Hayward and CC Fu, PHYSICAL REVIEW B, 87, 174103 (2013). (DOI: 10.1103/PhysRevB.87.174103) (abstract)
Spontaneous Knotting and Unknotting of Flexible Linear Polymers: Equilibrium and Kinetic Aspects, L Tubiana and A Rosa and F Fragiacomo and C Micheletti, MACROMOLECULES, 46, 3669-3678 (2013). (DOI: 10.1021/ma4002963) (abstract)
Characterizing heterogeneous dynamics at hydrated electrode surfaces, AP Willard and DT Limmer and PA Madden and D Chandler, JOURNAL OF CHEMICAL PHYSICS, 138, 184702 (2013). (DOI: 10.1063/1.4803503) (abstract)
Structure factor and rheology of chain molecules from molecular dynamics, O Castrejon-Gonzalez and J Castillo-Tejas and O Manero and JFJ Alvarado, JOURNAL OF CHEMICAL PHYSICS, 138, 184901 (2013). (DOI: 10.1063/1.4803526) (abstract)
Nonadiabatic molecular dynamics simulation for carrier transport in a pentathiophene butyric acid monolayer, JF Ren and N Vukmirovic and LW Wang, PHYSICAL REVIEW B, 87, 205117 (2013). (DOI: 10.1103/PhysRevB.87.205117) (abstract)
Anomalous thermal response of silicene to uniaxial stretching, M Hu and XL Zhang and D Poulikakos, PHYSICAL REVIEW B, 87, 195417 (2013). (DOI: 10.1103/PhysRevB.87.195417) (abstract)
Effect of temperature on kinetic nanofriction of a Brownian adparticle, M Jafary-Zadeh and CD Reddy and YW Zhang, CHEMICAL PHYSICS LETTERS, 570, 70-74 (2013). (DOI: 10.1016/j.cplett.2013.03.020) (abstract)
The Structure of Silica Surfaces Exposed to Atomic Oxygen, P Norman and TE Schwartzentruber and H Leverentz and SJ Luo and R Meana-Paneda and Y Paukku and DG Truhlar, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 9311-9321 (2013). (DOI: 10.1021/jp4019525) (abstract)
Microscopic Picture of Cooperative Processes in Restructuring Gel Networks, J Colombo and A Widmer-Cooper and E Del Gado, PHYSICAL REVIEW LETTERS, 110, 198301 (2013). (DOI: 10.1103/PhysRevLett.110.198301) (abstract)
Thermomechanical properties of a single hexagonal boron nitride sheet, SK Singh and M Neek-Amal and S Costamagna and FM Peeters, PHYSICAL REVIEW B, 87, 184106 (2013). (DOI: 10.1103/PhysRevB.87.184106) (abstract)
Screened empirical bond-order potentials for Si-C, L Pastewka and A Klemenz and P Gumbsch and M Moseler, PHYSICAL REVIEW B, 87, 205410 (2013). (DOI: 10.1103/PhysRevB.87.205410) (abstract)
Increasing silk fibre strength through heterogeneity of bundled fibrils, SW Cranford, JOURNAL OF THE ROYAL SOCIETY INTERFACE, 10, 20130148 (2013). (DOI: 10.1098/rsif.2013.0148) (abstract)
The evolution of machining-induced surface of single-crystal FCC copper via nanoindentation, L Zhang and H Huang and HW Zhao and ZC Ma and YH Yang and XL Hu, NANOSCALE RESEARCH LETTERS, 8, 211 (2013). (DOI: 10.1186/1556-276X-8-211) (abstract)
Influence of Hydrogen Bonding Effects on Methanol and Water Diffusivities in Acid-Base Polymer Blend Membranes of Sulfonated Poly(ether ether ketone) and Base Tethered Polysulfone, CV Mahajan and V Ganesan, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 5315-5329 (2013). (DOI: 10.1021/jp3121512) (abstract)
PFPE-Z lubricant thin films in molecular dynamics simulations - shear thinning and friction law, C Pirghie and AC Pirghie and S Eder and F Franek, OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS, 7, 434-438 (2013). (abstract)
Carbon nanotubes as heat dissipaters in microelectronics, AP Paz and JM Garcia-Lastra and T Markussen and KS Thygesen and A Rubio, EUROPEAN PHYSICAL JOURNAL B, 86, 234 (2013). (DOI: 10.1140/epjb/e2013-40113-5) (abstract)
Mechanical response of nanoporous gold, D Farkas and A Caro and E Bringa and D Crowson, ACTA MATERIALIA, 61, 3249-3256 (2013). (DOI: 10.1016/j.actamat.2013.02.013) (abstract)
Insights into the thermo-mechanics of orthogonal nanometric machining, PA Romero and G Anciaux and A Molinari and JF Molinari, COMPUTATIONAL MATERIALS SCIENCE, 72, 116-126 (2013). (DOI: 10.1016/j.commatsci.2013.01.036) (abstract)
Mechanical properties of a silicon nanofilm covered with defective graphene, YH Jing and LC Guo and Y Sun and J Shen and NR Aluru, SURFACE SCIENCE, 611, 80-85 (2013). (DOI: 10.1016/j.susc.2013.01.019) (abstract)
Coupled effect of sample size and grain size in polycrystalline Al nanowires, YX Zhu and ZH Li and MS Huang, SCRIPTA MATERIALIA, 68, 663-666 (2013). (DOI: 10.1016/j.scriptamat.2013.01.029) (abstract)
An atomistic simulation study of the mechanisms and kinetics of surface bond strengthening in thermally-treated cone-stacked carbon nanofibers, JJ Gu and F Sansoz, CARBON, 56, 351-357 (2013). (DOI: 10.1016/j.carbon.2013.01.027) (abstract)
Nonequilibrium Molecular Dynamics Simulation of Nanobubble Growth and Annihilation in Liquid Water, YJ Mao and YW Zhang, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 17, 79-91 (2013). (DOI: 10.1080/15567265.2012.760692) (abstract)
Local mobility and microstructure in periodically sheared soft particle glasses and their connection to macroscopic rheology, L Mohan and C Pellet and M Cloitre and R Bonnecaze, JOURNAL OF RHEOLOGY, 57, 1023-1046 (2013). (DOI: 10.1122/1.4802631) (abstract)
Investigation on high temperature fracture properties of amorphous silicon dioxide by large-scale atomistic simulations, NB Liao and W Xue and HM Zhou and M Zhang, JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, 24, 1575-1579 (2013). (DOI: 10.1007/s10854-012-0978-0) (abstract)
THERMAL CONDUCTIVITY OF CARBON NANOTUBE/NATURAL RUBBER COMPOSITE FROM MOLECULAR DYNAMICS SIMULATIONS, Y He and YZ Tang, JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 12, 1350011 (2013). (DOI: 10.1142/S0219633613500119) (abstract)
Programming for scientific computing on peta-scale heterogeneous parallel systems, CQ Yang and Q Wu and T Tang and F Wang and JL Xue, JOURNAL OF CENTRAL SOUTH UNIVERSITY, 20, 1189-1203 (2013). (DOI: 10.1007/s11771-013-1602-z) (abstract)
Impact tests of the tungsten coated stainless steels prepared by using magnetron sputtering with ion beam mixing or electron beam alloying treatment, Y Zou and CY Zhan and B Yang and JC Wu, JOURNAL OF NUCLEAR MATERIALS, 436, 56-60 (2013). (DOI: 10.1016/j.jnucmat.2013.01.303) (abstract)
Extension of a Current Continuum-Level Material Model for Soil into the Low-Density Discrete-Particle Regime, M Grujicic and R Yavari and JS Snipes and S Ramaswami, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 22, 1268-1283 (2013). (DOI: 10.1007/s11665-012-0429-3) (abstract)
Molecular modelling of oxygen and water permeation in polyethylene, A Borjesson and E Erdtman and P Ahlstrom and M Berlin and T Andersson and K Bolton, POLYMER, 54, 2988-2998 (2013). (DOI: 10.1016/j.polymer.2013.03.065) (abstract)
Molecular dynamics simulation of surface energy of low miller index surfaces in UO2, HX Xiao and CS Long, ACTA PHYSICA SINICA, 62, 103104 (2013). (DOI: 10.7498/aps.62.103104) (abstract)
Molecular Dynamics Study of Grain Size and Strain Rate Dependent Tensile Properties of Nanocrystalline Copper, MZ Xiang and JZ Cui and X Tian and J Chen, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 10, 1215-1221 (2013). (DOI: 10.1166/jctn.2013.2831) (abstract)
Improving Molecular Dynamics Simulation Performance on Low-Cost Systems, TH Chew and KH Joyce-Tan and ZAM Hussein and PI Elizabeth-Chia and MS Shamsir, COMPUTING IN SCIENCE & ENGINEERING, 15, 64-70 (2013). (DOI: 10.1109/MCSE.2013.61) (abstract)
Static, free vibration and stability analysis of three-dimensional nano-beams by atomistic refined models accounting for surface free energy effect, G Giunta and Y Koutsawa and S Belouettar and H Hu, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 50, 1460-1472 (2013). (DOI: 10.1016/j.ijsolstr.2013.01.025) (abstract)
Advanced techniques for constrained internal coordinate molecular dynamics, JR Wagner and GS Balaraman and MJM Niesen and AB Larsen and A Jain and N Vaidehi, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 904-914 (2013). (DOI: 10.1002/jcc.23200) (abstract)
Cavitation in Amorphous Solids, PF Guan and S Lu and MJB Spector and PK Valavala and ML Falk, PHYSICAL REVIEW LETTERS, 110, 185502 (2013). (DOI: 10.1103/PhysRevLett.110.185502) (abstract)
A computational analysis of graphene adhesion on amorphous silica, E Paek and GS Hwang, JOURNAL OF APPLIED PHYSICS, 113, 164901 (2013). (DOI: 10.1063/1.4801880) (abstract)
The effect of non-covalent functionalization on the thermal conductance of graphene/organic interfaces, SC Lin and MJ Buehler, NANOTECHNOLOGY, 24, 165702 (2013). (DOI: 10.1088/0957-4484/24/16/165702) (abstract)
Effect of polymer solvent on the mechanical properties of entangled polymer gels: Coarse-grained molecular simulation, YR Sliozberg and RA Mrozek and JD Schieber and M Kroger and JL Lenhart and JW Andzelm, POLYMER, 54, 2555-2564 (2013). (DOI: 10.1016/j.polymer.2013.03.017) (abstract)
Strain gauge fields for rippled graphene membranes under central mechanical load: An approach beyond first-order continuum elasticity, JV Sloan and AAP Sanjuan and ZF Wang and C Horvath and S Barraza-Lopez, PHYSICAL REVIEW B, 87, 155436 (2013). (DOI: 10.1103/PhysRevB.87.155436) (abstract)
Molecular Dynamics Simulations of Proton Transport in 3M and Nafion Perfluorosulfonic Acid Membranes, YLS Tse and AM Herring and K Kim and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 8079-8091 (2013). (DOI: 10.1021/jp400693g) (abstract)
Exploring the ability of a multiscale coarse-grained potential to describe the stress-strain response of glassy polystyrene, TW Rosch and JK Brennan and S Izvekov and JW Andzelm, PHYSICAL REVIEW E, 87, 042606 (2013). (DOI: 10.1103/PhysRevE.87.042606) (abstract)
Glass-forming ability of Al-Co alloy under rapid annealing, CY Liu and F Wang and FF Rao and YS Hou and SY Wang and Q Sun and Y Jia, JOURNAL OF APPLIED PHYSICS, 113, 154306 (2013). (DOI: 10.1063/1.4801878) (abstract)
Atomistic Investigation of Load Transfer Between DWNT Bundles "Crosslinked" by PMMA Oligomers, M Naraghi and GH Bratzel and T Filleter and Z An and XD Wei and ST Nguyen and MJ Buehler and HD Espinosa, ADVANCED FUNCTIONAL MATERIALS, 23, 1883-1892 (2013). (DOI: 10.1002/adfm.201201358) (abstract)
Surface Effects on Structural Phase Transformations in Nanosized Shape Memory Alloys, Z Zhang and XD Ding and JK Deng and J Cui and J Sun and T Suzuki and K Otsuka and XB Ren, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 7895-7901 (2013). (DOI: 10.1021/jp401670r) (abstract)
Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures, N Goldman and SG Srinivasan and S Hamel and LE Fried and M Gaus and M Elstner, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 7885-7894 (2013). (DOI: 10.1021/jp312759j) (abstract)
Measuring spatial distribution of the local elastic modulus in glasses, H Mizuno and S Mossa and JL Barrat, PHYSICAL REVIEW E, 87 (2013). (DOI: 10.1103/PhysRevE.87.042306) (abstract)
Segregation to the grain boundaries in YSZ bicrystals: A Molecular Dynamics study, RL Gonzalez-Romero and JJ Melendez and D Gomez-Garcia and FL Cumbrera and A Dominguez-Rodriguez, SOLID STATE IONICS, 237, 8-15 (2013). (DOI: 10.1016/j.ssi.2013.02.002) (abstract)
Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg-Y alloys, Z Pei and LF Zhu and M Friak and S Sandlobes and J von Pezold and HW Sheng and CP Race and S Zaefferer and B Svendsen and D Raabe and J Neugebauer, NEW JOURNAL OF PHYSICS, 15, 043020 (2013). (DOI: 10.1088/1367-2630/15/4/043020) (abstract)
Coarse-grain molecular dynamics simulations of nanoparticle-polymer melt: Dispersion vs. agglomeration, TK Patra and JK Singh, JOURNAL OF CHEMICAL PHYSICS, 138, 144901 (2013). (DOI: 10.1063/1.4799265) (abstract)
Spalling and melting in nanocrystalline Pb under shock loading: Molecular dynamics studies, MZ Xiang and HB Hu and J Chen, JOURNAL OF APPLIED PHYSICS, 113, 144312 (2013). (DOI: 10.1063/1.4799388) (abstract)
Electrical-Driven Transport of Endohedral Fullerene Encapsulating a Single Water Molecule, BX Xu and X Chen, PHYSICAL REVIEW LETTERS, 110, 156103 (2013). (DOI: 10.1103/PhysRevLett.110.156103) (abstract)
Thermal Transfer in Graphene-Interfaced Materials: Contact Resistance and Interface Engineering, HX Wang and JX Gong and YM Pei and ZP Xu, ACS APPLIED MATERIALS & INTERFACES, 5, 2599-2603 (2013). (DOI: 10.1021/am3032772) (abstract)
Theory of Carbomorph Cycles, OE Shklyaev and E Mockensturm and VH Crespi, PHYSICAL REVIEW LETTERS, 110, 156803 (2013). (DOI: 10.1103/PhysRevLett.110.156803) (abstract)
Molecular Modeling of Physical Aging in Epoxy Polymers, A Bandyopadhyay and GM Odegard, JOURNAL OF APPLIED POLYMER SCIENCE, 128, 660-666 (2013). (DOI: 10.1002/app.38245) (abstract)
Acceleration of coarse grain molecular dynamics on GPU architectures, A Shkurti and M Orsi and E Macii and E Ficarra and A Acquaviva, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 803-818 (2013). (DOI: 10.1002/jcc.23183) (abstract)
Effect of Rotational Degrees of Freedom on Molecular Mobility, M Jafary-Zadeh and CD Reddy and YW Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 6800-6806 (2013). (DOI: 10.1021/jp312438u) (abstract)
Large Scale Computational Chemistry Modeling of the Oxidation of Highly Oriented Pyrolytic Graphite, S Poovathingal and TE Schwartzentruber and SG Srinivasan and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 2692-2703 (2013). (DOI: 10.1021/jp3125999) (abstract)
Hopping of Water in a Glassy Polymer Studied via Transition Path Sampling and Likelihood Maximization, L Xi and M Shah and BL Trout, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 3634-3647 (2013). (DOI: 10.1021/jp3099973) (abstract)
Observed Mechanism for the Breakup of Small Bundles of Cellulose I alpha and I beta in Ionic Liquids from Molecular Dynamics Simulations, BD Rabideau and A Agarwal and AE Ismail, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 3469-3479 (2013). (DOI: 10.1021/jp310225t) (abstract)
Mechanical properties of hybrid graphene and hexagonal boron nitride sheets as revealed by molecular dynamic simulations, SJ Zhao and JM Xue, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, 135303 (2013). (DOI: 10.1088/0022-3727/46/13/135303) (abstract)
Glass Transition by Gelation in a Phase Separating Binary Alloy, RE Baumer and MJ Demkowicz, PHYSICAL REVIEW LETTERS, 110, 145502 (2013). (DOI: 10.1103/PhysRevLett.110.145502) (abstract)
Atomistic modeling of the interaction between matrix dislocation and interfacial misfit dislocation networks in Ni-based single crystal superalloy, YX Zhu and ZH Li and MS Huang, COMPUTATIONAL MATERIALS SCIENCE, 70, 178-186 (2013). (DOI: 10.1016/j.commatsci.2012.10.037) (abstract)
Analysis of PFPE lubricating film in NEMS application via molecular dynamics simulation, L Dai and N Satyanarayana and SK Sinha and VBC Tan, TRIBOLOGY INTERNATIONAL, 60, 53-57 (2013). (DOI: 10.1016/j.triboint.2012.10.021) (abstract)
Size- and temperature-dependent piezoelectric properties of gallium nitride nanowires, J Zhang and CY Wang and R Chowdhury and S Adhikari, SCRIPTA MATERIALIA, 68, 627-630 (2013). (DOI: 10.1016/j.scriptamat.2012.12.022) (abstract)
Multifunctionality and control of the crumpling and unfolding of large- area graphene, JF Zang and S Ryu and N Pugno and QM Wang and Q Tu and MJ Buehler and XH Zhao, NATURE MATERIALS, 12, 321-325 (2013). (DOI: 10.1038/NMAT3542) (abstract)
Molecular mechanics of mineralized collagen fibrils in bone, AK Nair and A Gautieri and SW Chang and MJ Buehler, NATURE COMMUNICATIONS, 4, 1724 (2013). (DOI: 10.1038/ncomms2720) (abstract)
Molecular dynamics simulation of impact response of buckyballs, J Xu and YT Sun and BL Wang and YB Li and Y Xiang and X Chen, MECHANICS RESEARCH COMMUNICATIONS, 49, 8-12 (2013). (DOI: 10.1016/j.mechrescom.2013.01.003) (abstract)
Defect-Induced Mechanical Mode Splitting in Carbon Nanotube Resonators, AK Vallabhaneni and JF Rhoads and JY Murthy and XL Ruan, JOURNAL OF VIBRATION AND ACOUSTICS-TRANSACTIONS OF THE ASME, 135, 024504 (2013). (DOI: 10.1115/1.4023057) (abstract)
A molecular dynamics study on the orientation, size, and dislocation confinement effects on the plastic deformation of Al nanopillars, S Xu and YF Guo and AHW Ngan, INTERNATIONAL JOURNAL OF PLASTICITY, 43, 116-127 (2013). (DOI: 10.1016/j.ijplas.2012.11.002) (abstract)
ESPResSo++: A modern multiscale simulation package for soft matter systems, JD Halverson and T Brandes and O Lenz and A Arnold and S Bevc and V Starchenko and K Kremer and T Stuehn and D Reith, COMPUTER PHYSICS COMMUNICATIONS, 184, 1129-1149 (2013). (DOI: 10.1016/j.cpc.2012.12.004) (abstract)
Molecular dynamics simulations for thermal transport behavior of InAs nanotubes: A role of symmetry, S Yi and I Kim and TA Pascal and Y Jung, COMPUTATIONAL MATERIALS SCIENCE, 70, 8-12 (2013). (DOI: 10.1016/j.commatsci.2012.12.024) (abstract)
One-dimensional N-2 gas inside single-walled carbon nanotubes, C Kramberger and T Thurakitseree and H Koh and Y Izumi and T Kinoshita and T Muro and E Einarsson and S Maruyama, CARBON, 55, 196-201 (2013). (DOI: 10.1016/j.carbon.2012.12.026) (abstract)
Influence of Thrower-Stone-Wales defects on the interfacial properties of carbon nanotube/polypropylene composites by a molecular dynamics approach, S Yang and S Yu and M Cho, CARBON, 55, 133-143 (2013). (DOI: 10.1016/j.carbon.2012.12.019) (abstract)
Bio-Inspired Carbon Nanotube-Polymer Composite Yarns with Hydrogen Bond-Mediated Lateral Interactions, AM Beese and S Sarkar and A Nair and M Naraghi and Z An and A Moravsky and RO Loutfy and MJ Buehler and ST Nguyen and HD Espinosa, ACS NANO, 7, 3434-3446 (2013). (DOI: 10.1021/nn400346r) (abstract)
Reduction of the allotropic transition temperature in nanocrystalline zirconium: Predicted by modified equation of state (MEOS) method and molecular dynamics simulation, A Salati and E Mokhtari and M Panjepour and G Aryanpour, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 74, 584-589 (2013). (DOI: 10.1016/j.jpcs.2012.12.009) (abstract)
Temperature and Chirality Dependent Mechanical Properties of Single- Walled Carbon Nanotube, ZH Liu and ZL Dong, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 10, 914-918 (2013). (DOI: 10.1166/jctn.2013.2789) (abstract)
Exploiting seeding of random number generators for efficient domain decomposition parallelization of dissipative particle dynamics, Y Afshar and F Schmid and A Pishevar and S Worley, COMPUTER PHYSICS COMMUNICATIONS, 184, 1119-1128 (2013). (DOI: 10.1016/j.cpc.2012.12.003) (abstract)
Molecular simulation of interfacial mechanics for solvent exfoliation of graphene from graphite, CL Fu and XN Yang, CARBON, 55, 350-360 (2013). (DOI: 10.1016/j.carbon.2012.12.083) (abstract)
Analysis of force fields and BET theory for polymers of intrinsic microporosity, KE Hart and LJ Abbott and CM Colina, MOLECULAR SIMULATION, 39, 397-404 (2013). (DOI: 10.1080/08927022.2012.733945) (abstract)
A ternary EAM interatomic potential for U-Mo alloys with xenon, DE Smirnova and AY Kuksin and SV Starikov and VV Stegailov and Z Insepov and J Rest and AM Yacout, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 035011 (2013). (DOI: 10.1088/0965-0393/21/3/035011) (abstract)
Quantifying the energetics and length scales of carbon segregation to alpha-Fe symmetric tilt grain boundaries using atomistic simulations, NR Rhodes and MA Tschopp and KN Solanki, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 035009 (2013). (DOI: 10.1088/0965-0393/21/3/035009) (abstract)
Molecular statics and molecular dynamics simulations of the critical stress for motion of a/3 < 1 1 (2)over-bar 0 > screw dislocations in alpha-Ti at low temperatures using a modified embedded atom method potential, SI Rao and A Venkateswaran and MD Letherwood, ACTA MATERIALIA, 61, 1904-1912 (2013). (DOI: 10.1016/j.actamat.2012.12.011) (abstract)
Nanostructure and surface effects on yield in Cu nanowires, ZX Wu and YW Zhang and MH Jhon and JR Greer and DJ Srolovitz, ACTA MATERIALIA, 61, 1831-1842 (2013). (DOI: 10.1016/j.actamat.2012.11.053) (abstract)
The Effect of Atomic-Scale Roughness on the Adhesion of Nanoscale Asperities: A Combined Simulation and Experimental Investigation, TDB Jacobs and KE Ryan and PL Keating and DS Grierson and JA Lefever and KT Turner and JA Harrison and RW Carpick, TRIBOLOGY LETTERS, 50, 81-93 (2013). (DOI: 10.1007/s11249-012-0097-3) (abstract)
Correlation Between Probe Shape and Atomic Friction Peaks at Graphite Step Edges, YL Dong and XZ Liu and P Egberts and ZJ Ye and RW Carpick and A Martini, TRIBOLOGY LETTERS, 50, 49-57 (2013). (DOI: 10.1007/s11249-012-0072-z) (abstract)
Thermal transport in 3D pillared SWCNT-graphene nanostructures, J Park and V Prakash, JOURNAL OF MATERIALS RESEARCH, 28, 940-951 (2013). (DOI: 10.1557/jmr.2012.395) (abstract)
Mechanical properties of graphene: Effects of layer number, temperature and isotope, YY Zhang and YT Gu, COMPUTATIONAL MATERIALS SCIENCE, 71, 197-200 (2013). (DOI: 10.1016/j.commatsci.2013.01.032) (abstract)
Modeling the interface between crystalline silicon and silicon oxide polymorphs, G Kovacevic and B Pivac, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 210, 717-722 (2013). (DOI: 10.1002/pssa.201200447) (abstract)
A rate theory study of helium bubble formation and retention in Cu-Nb nanocomposites, AY Dunn and MG McPhie and L Capolungo and E Martinez and M Cherkaoui, JOURNAL OF NUCLEAR MATERIALS, 435, 141-152 (2013). (DOI: 10.1016/j.jnucmat.2012.12.041) (abstract)
Nanoindentation study of size effects in nickel-graphene nanocomposites, SW Chang and AK Nair and MJ Buehler, PHILOSOPHICAL MAGAZINE LETTERS, 93, 196-203 (2013). (DOI: 10.1080/09500839.2012.759293) (abstract)
Effects of surface heterogeneity of carbon nanotubes in adsorption of colloid nanoparticles studied by means of computer simulations, T Panczyk and W Rudzinski, ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 19, 611-618 (2013). (DOI: 10.1007/s10450-013-9484-9) (abstract)
Molecular Dynamics Simulations of Shock Waves in Mixtures of Noble Gases, P Valentini and PA Tump and CL Zhang and TE Schwartzentruber, JOURNAL OF THERMOPHYSICS AND HEAT TRANSFER, 27, 226-234 (2013). (DOI: 10.2514/1.T3903) (abstract)
Melting transition of confined Lennard-Jones solids in slit pores, CK Das and JK Singh, THEORETICAL CHEMISTRY ACCOUNTS, 132, 1351 (2013). (DOI: 10.1007/s00214-013-1351-y) (abstract)
Fracture mechanics of hydroxyapatite single crystals under geometric confinement, F Libonati and AK Nair and L Vergani and MJ Buehler, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 20, 184-191 (2013). (DOI: 10.1016/j.jmbbm.2012.12.005) (abstract)
Measurement of the indium concentration in high indium content InGaN layers by scanning transmission electron microscopy and atom probe tomography, T Mehrtens and M Schowalter and D Tytko and P Choi and D Raabe and L Hoffmann and H Jonen and U Rossow and A Hangleiter and A Rosenauer, APPLIED PHYSICS LETTERS, 102, 132112 (2013). (DOI: 10.1063/1.4799382) (abstract)
Modeling fatigue crack growth resistance of nanocrystalline alloys, PB Chowdhury and H Sehitoglu and RG Rateick and HJ Maier, ACTA MATERIALIA, 61, 2531-2547 (2013). (DOI: 10.1016/j.actamat.2013.01.030) (abstract)
Atomistic simulations of surface cross-slip nucleation in face-centered cubic nickel and copper, SI Rao and DM Dimiduk and TA Parthasarathy and MD Uchic and C Woodward, ACTA MATERIALIA, 61, 2500-2508 (2013). (DOI: 10.1016/j.actamat.2013.01.026) (abstract)
Molecular dynamics simulation of deformation and fracture of graphene under uniaxial tension, SP Kiselev and EV Zhirov, PHYSICAL MESOMECHANICS, 16, 125-132 (2013). (DOI: 10.1134/S1029959913020033) (abstract)
Near-ideal theoretical strength in gold nanowires containing angstrom scale twins, JW Wang and F Sansoz and JY Huang and Y Liu and SH Sun and Z Zhang and SX Mao, NATURE COMMUNICATIONS, 4, 1742 (2013). (DOI: 10.1038/ncomms2768) (abstract)
Temperature dependence of thermal resistance at a solid/liquid interface, G Song and C Min, MOLECULAR PHYSICS, 111, 903-908 (2013). (DOI: 10.1080/00268976.2012.756990) (abstract)
A molecular dynamics simulation of boundary lubrication: The effect of n-alkanes chain length and normal load, X Zheng and HT Zhu and B Kosasih and AK Tieu, WEAR, 301, 62-69 (2013). (DOI: 10.1016/j.wear.2013.01.052) (abstract)
Effect of Interfaces in the Work Hardening of Nanoscale Multilayer Metallic Composites During Nanoindentation: A Molecular Dynamics Investigation, S Shao and HM Zbib and I Mastorakos and DF Bahr, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 135, 021001 (2013). (DOI: 10.1115/1.4023672) (abstract)
Mesoscopic simulation of fluid flow in periodically grooved microchannels, D Kasiteropoulou and TE Karakasidis and A Liakopoulos, COMPUTERS & FLUIDS, 74, 91-101 (2013). (DOI: 10.1016/j.compfluid.2013.01.010) (abstract)
Thermal properties of fluorinated graphene, SK Singh and SG Srinivasan and M Neek-Amal and S Costamagna and ACT van Duin and FM Peeters, PHYSICAL REVIEW B, 87, 104114 (2013). (DOI: 10.1103/PhysRevB.87.104114) (abstract)
Analysis of boundary slip in a flow with an oscillating wall, JJ Thalakkottor and K Mohseni, PHYSICAL REVIEW E, 87, 033018 (2013). (DOI: 10.1103/PhysRevE.87.033018) (abstract)
String-like cooperative motion in homogeneous melting, H Zhang and M Khalkhali and QX Liu and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 138, 12A538 (2013). (DOI: 10.1063/1.4769267) (abstract)
A small subset of normal modes mimics the properties of dynamical heterogeneity in a model supercooled liquid, GM Hocky and DR Reichman, JOURNAL OF CHEMICAL PHYSICS, 138, 12A537 (2013). (DOI: 10.1063/1.4790799) (abstract)
Distinguishing Single DNA Nucleotides Based on Their Times of Flight Through Nanoslits: A Molecular Dynamics Simulation Study, BR Novak and D Moldovan and DE Nikitopoulos and SA Soper, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 3271-3279 (2013). (DOI: 10.1021/jp309486c) (abstract)
Shear modulus of simulated glass-forming model systems: Effects of boundary condition, temperature, and sampling time, JP Wittmer and H Xu and P Polinska and F Weysser and J Baschnagel, JOURNAL OF CHEMICAL PHYSICS, 138, 12A533 (2013). (DOI: 10.1063/1.4790137) (abstract)
Evolution of collective motion in a model glass-forming liquid during physical aging, A Shavit and JF Douglas and RA Riggleman, JOURNAL OF CHEMICAL PHYSICS, 138, 12A528 (2013). (DOI: 10.1063/1.4775781) (abstract)
Non-monotonic size dependence of diffusion and levitation effect: A mode-coupling theory analysis, MK Nandi and A Banerjee and SM Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 138, 124505 (2013). (DOI: 10.1063/1.4796232) (abstract)
Dynamic heterogeneities above and below the mode-coupling temperature: Evidence of a dynamic crossover, E Flenner and G Szamel, JOURNAL OF CHEMICAL PHYSICS, 138, 12A523 (2013). (DOI: 10.1063/1.4773321) (abstract)
Viscosity of Nanoconfined Water between Hydroxyl Basal Surfaces of Kaolinite: Classical Simulation Results, NR Haria and GS Grest and CD Lorenz, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 6096-6104 (2013). (DOI: 10.1021/jp312181u) (abstract)
Scaling relation for thermal ripples in single and multilayer graphene, AK Singh and RG Hennig, PHYSICAL REVIEW B, 87, 094112 (2013). (DOI: 10.1103/PhysRevB.87.094112) (abstract)
Mechanical oscillation of kinked silicon nanowires: A natural nanoscale spring, JW Jiang and T Rabczuk, APPLIED PHYSICS LETTERS, 102, 123104 (2013). (DOI: 10.1063/1.4799029) (abstract)
Mechanistic studies of high temperature friction reduction in silver tantalate, H Gao and DS Stone and H Mohseni and SM Aouadi and TW Scharf and A Martini, APPLIED PHYSICS LETTERS, 102, 121603 (2013). (DOI: 10.1063/1.4798555) (abstract)
Defect annihilation at grain boundaries in alpha-Fe, D Chen and J Wang and TY Chen and L Shao, SCIENTIFIC REPORTS, 3, 1450 (2013). (DOI: 10.1038/srep01450) (abstract)
On the Origin of the Enhanced Supercapacitor Performance of Nitrogen- Doped Graphene, E Paek and AJ Pak and KE Kweon and GS Hwang, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 5610-5616 (2013). (DOI: 10.1021/jp312490q) (abstract)
Structural Origins of Conductance Fluctuations in Gold-Thiolate Molecular Transport Junctions, WR French and CR Iacovella and I Rungger and AM Souza and S Sanvito and PT Cummings, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 887-891 (2013). (DOI: 10.1021/jz4001104) (abstract)
A theoretical study of the optical properties of nanostructured TiO2, VC Fuertes and CFA Negre and MB Oviedo and FP Bonafe and FY Oliva and CG Sanchez, JOURNAL OF PHYSICS-CONDENSED MATTER, 25, 115304 (2013). (DOI: 10.1088/0953-8984/25/11/115304) (abstract)
Effects of pulling forces, osmotic pressure, condensing agents and viscosity on the thermodynamics and kinetics of DNA ejection from bacteriophages to bacterial cells: a computational study, AS Petrov and SS Douglas and SC Harvey, JOURNAL OF PHYSICS-CONDENSED MATTER, 25, 115101 (2013). (DOI: 10.1088/0953-8984/25/11/115101) (abstract)
Modeling Sorption and Diffusion of Organic Sorbate in Hexadecyltrimethylammonium-Modified Clay Nanopores - A Molecular Dynamics Simulation Study, Q Zhao and SE Burns, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 47, 2769-2776 (2013). (DOI: 10.1021/es3045482) (abstract)
Orientation transition of nanorods induced by polymer brushes, D Zhang and J Cheng and YW Jiang and XH Wen and LX Zhang, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 51, 392-402 (2013). (DOI: 10.1002/polb.23224) (abstract)
Coupling MD particles to a lattice-Boltzmann fluid through the use of conservative forces, FE Mackay and C Denniston, JOURNAL OF COMPUTATIONAL PHYSICS, 237, 289-298 (2013). (DOI: 10.1016/j.jcp.2012.11.038) (abstract)
Solvent-driven symmetry of self-assembled nanocrystal superlatticesA computational study, AP Kaushik and P Clancy, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 523-532 (2013). (DOI: 10.1002/jcc.23152) (abstract)
Is the Calcite-Water Interface Understood? Direct Comparisons of Molecular Dynamics Simulations with Specular X-ray Reflectivity Data, P Fenter and S Kerisit and P Raiteri and JD Gale, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 5028-5042 (2013). (DOI: 10.1021/jp310943s) (abstract)
Recovering the reptation dynamics of polymer melts in dissipative particle dynamics simulations via slip-springs, M Langeloth and Y Masubuchi and MC Bohm and F Muller-Plathe, JOURNAL OF CHEMICAL PHYSICS, 138, 104907 (2013). (DOI: 10.1063/1.4794156) (abstract)
Theoretical Study of sp(2)-sp(3) Hybridized Carbon Network for Li-ion Battery Anode, YW Wen and X Liu and XB Duan and KJ Cho and R Chen and B Shan, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 4951-4956 (2013). (DOI: 10.1021/jp3118902) (abstract)
Shape memory metamaterials with tunable thermo-mechanical response via hetero-epitaxial integration: A molecular dynamics study, KG Vishnu and A Strachan, JOURNAL OF APPLIED PHYSICS, 113, 103503 (2013). (DOI: 10.1063/1.4794819) (abstract)
Equilibrium molecular dynamics simulations for the thermal conductivity of Si/Ge nanocomposites, XB Li and RG Yang, JOURNAL OF APPLIED PHYSICS, 113, 104306 (2013). (DOI: 10.1063/1.4794815) (abstract)
Effects of irradiation on the mechanical behavior of twined SiC nanowires, EZ Jin and LS Niu and EQ Lin and Z Duan, JOURNAL OF APPLIED PHYSICS, 113, 104309 (2013). (DOI: 10.1063/1.4795162) (abstract)
An n-body potential for a Zr-Nb system based on the embedded-atom method, DY Lin and S Swang and DL Peng and M Li and XD Hui, JOURNAL OF PHYSICS-CONDENSED MATTER, 25, 105404 (2013). (DOI: 10.1088/0953-8984/25/10/105404) (abstract)
Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic, DT Limmer and AP Willard and P Madden and D Chandler, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 110, 4200-4205 (2013). (DOI: 10.1073/pnas.1301596110) (abstract)
Modulated SiC nanowires: Molecular dynamics study of their thermal properties, K Termentzidis and T Barreteau and YX Ni and S Merabia and X Zianni and Y Chalopin and P Chantrenne and S Volz, PHYSICAL REVIEW B, 87, 125410 (2013). (DOI: 10.1103/PhysRevB.87.125410) (abstract)
Effective Fluid Front of the Moving Meniscus in Capillary, C Chen and KJ Lu and L Zhuang and XF Li and JF Dong and JT Lu, LANGMUIR, 29, 3269-3273 (2013). (DOI: 10.1021/la304598h) (abstract)
Pathway and energetics of xenon migration in uranium dioxide, AE Thompson and C Wolverton, PHYSICAL REVIEW B, 87, 104105 (2013). (DOI: 10.1103/PhysRevB.87.104105) (abstract)
Smoothing metallic glasses without introducing crystallization by gas cluster ion beam, L Shao and D Chen and M Myers and J Wang and B Tilakaratne and D Wijesundera and WK Chu and GQ Xie and A Zare and DA Lucca, APPLIED PHYSICS LETTERS, 102, 101604 (2013). (DOI: 10.1063/1.4794540) (abstract)
The mechanical properties of three types of carbon allotropes, JH Zhao and N Wei and ZZ Fan and JW Jiang and T Rabczuk, NANOTECHNOLOGY, 24, 095702 (2013). (DOI: 10.1088/0957-4484/24/9/095702) (abstract)
Giant Slip at Liquid-Liquid Interfaces Using Hydrophobic Ball Bearings, Q Ehlinger and L Joly and O Pierre-Louis, PHYSICAL REVIEW LETTERS, 110, 104504 (2013). (DOI: 10.1103/PhysRevLett.110.104504) (abstract)
Self-assembly of cyclic rod-coil diblock copolymers, LL He and ZL Chen and RF Zhang and LX Zhang and ZT Jiang, JOURNAL OF CHEMICAL PHYSICS, 138, 094907 (2013). (DOI: 10.1063/1.4793406) (abstract)
Simulation and modeling of the electronic structure of GaAs damage clusters, JE Moussa and SM Foiles and PA Schultz, JOURNAL OF APPLIED PHYSICS, 113, 093706 (2013). (DOI: 10.1063/1.4794164) (abstract)
Dynamics at a Janus Interface, M von Domaros and D Bratko and B Kirchner and A Luzar, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 4561-4567 (2013). (DOI: 10.1021/jp3111259) (abstract)
Plasticity of Cu nanoparticles: Dislocation-dendrite-induced strain hardening and a limit for displacive plasticity, A Tolvanen and K Albe, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 4, 173-179 (2013). (DOI: 10.3762/bjnano.4.17) (abstract)
The Interesting Influence of Nanosprings on the Viscoelasticity of Elastomeric Polymer Materials: Simulation and Experiment, J Liu and YL Lu and M Tian and F Li and JX Shen and YY Gao and LQ Zhang, ADVANCED FUNCTIONAL MATERIALS, 23, 1156-1163 (2013). (DOI: 10.1002/adfm.201201438) (abstract)
Molecular modeling of EPON-862/graphite composites: Interfacial characteristics for multiple crosslink densities, CM Hadden and BD Jensen and A Bandyopadhyay and GM Odegard and A Koo and R Liang, COMPOSITES SCIENCE AND TECHNOLOGY, 76, 92-99 (2013). (DOI: 10.1016/j.compscitech.2013.01.002) (abstract)
Strain field of interstitial hydrogen atom in body-centered cubic iron and its effect on hydrogen-dislocation interaction, S Wang and K Takahashi and N Hashimoto and S Isobe and S Ohnuki, SCRIPTA MATERIALIA, 68, 249-252 (2013). (DOI: 10.1016/j.scriptamat.2012.10.026) (abstract)
Polymatic: a generalized simulated polymerization algorithm for amorphous polymers, LJ Abbott and KE Hart and CM Colina, THEORETICAL CHEMISTRY ACCOUNTS, 132, 1334 (2013). (DOI: 10.1007/s00214-013-1334-z) (abstract)
Coupling effects of stress and ion irradiation on the mechanical behaviors of copper nanowires, ZY Yang and FF Jiao and ZX Lu and ZQ Wang, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 56, 498-505 (2013). (DOI: 10.1007/s11433-013-5008-6) (abstract)
The mechanical response of core-shell structures for nanoporous metallic materials, N Abdolrahim and DF Bahr and B Revard and C Reilly and J Ye and TJ Balk and HM Zbib, PHILOSOPHICAL MAGAZINE, 93, 736-748 (2013). (DOI: 10.1080/14786435.2012.731528) (abstract)
Induced anisotropy of chiral carbon nanotubes under combined tension- twisting, B Faria and N Silvestre and JNC Lopes, MECHANICS OF MATERIALS, 58, 97-109 (2013). (DOI: 10.1016/j.mechmat.2012.11.004) (abstract)
Biophysical and Ultrastructural Characterization of Adeno-Associated Virus Capsid Uncoating and Genome Release, ED Horowitz and KS Rahman and BD Bower and DJ Dismuke and MR Falvo and JD Griffith and SC Harvey and A Asokan, JOURNAL OF VIROLOGY, 87, 2994-3002 (2013). (DOI: 10.1128/JVI.03017-12) (abstract)
Surface tension model for surfactant solutions at the critical micelle concentration, SF Burlatsky and VV Atrazhev and DV Dmitriev and VI Sultanov and EN Timokhina and EA Ugolkova and S Tulyani and A Vincitore, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 393, 151-160 (2013). (DOI: 10.1016/j.jcis.2012.10.020) (abstract)
Nonequilibrium Molecular Simulations of New Ionic Lubricants at Metallic Surfaces: Prediction of the Friction, ACF Mendonca and AAH Padua and P Malfreyt, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 1600-1610 (2013). (DOI: 10.1021/ct3008827) (abstract)
Thermal conductivity enhancement of paraffins by increasing the alignment of molecules through adding CNT/graphene, H Babaei and P Keblinski and JM Khodadadi, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 58, 209-216 (2013). (DOI: 10.1016/j.ijheatmasstransfer.2012.11.013) (abstract)
Molecular dynamics simulation of latent track formation in alpha- quartz, CE Lan and JM Xue and YG Wang and YW Zhang, CHINESE PHYSICS C, 37, 038201 (2013). (DOI: 10.1088/1674-1137/37/3/038201) (abstract)
The Experimental Evaluation and Molecular Dynamics Simulation of a Heat-Enhanced Transdermal Delivery System, DP Otto and MM de Villiers, AAPS PHARMSCITECH, 14, 111-120 (2013). (DOI: 10.1208/s12249-012-9900-6) (abstract)
Atomistic Investigation of the Role of Grain Boundary Structure on Hydrogen Segregation and Embrittlement in alpha-Fe, KN Solanki and MA Tschopp and MA Bhatia and NR Rhodes, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 44A, 1365-1375 (2013). (DOI: 10.1007/s11661-012-1430-z) (abstract)
On molecular statics and surface-enhanced continuum modeling of nano- structures, D Davydov and A Javili and P Steinmann, COMPUTATIONAL MATERIALS SCIENCE, 69, 510-519 (2013). (DOI: 10.1016/j.commatsci.2012.11.053) (abstract)
Single-edge crack growth in graphene sheets under tension, MQ Le and RC Batra, COMPUTATIONAL MATERIALS SCIENCE, 69, 381-388 (2013). (DOI: 10.1016/j.commatsci.2012.11.057) (abstract)
Relations between roughness, temperature and dry sliding friction at the atomic scale, P Spijker and G Anciaux and JF Molinari, TRIBOLOGY INTERNATIONAL, 59, 222-229 (2013). (DOI: 10.1016/j.triboint.2012.02.009) (abstract)
Intergranular embrittlement of iron by phosphorus segregation: an atomistic simulation, WS Ko and JB Jeon and CH Lee and JK Lee and BJ Lee, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 025012 (2013). (DOI: 10.1088/0965-0393/21/2/025012) (abstract)
Coalescence of parallel finite length single-walled carbon nanotubes by heat treatment, XM Yang and FW Qiao and XX Zhu and P Zhang and DC Chen and AC To, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 74, 436-440 (2013). (DOI: 10.1016/j.jpcs.2012.11.006) (abstract)
Calculation of thermo-physical properties of Poiseuille flow in a nano- channel, SK Prabha and SP Sathian, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 58, 217-223 (2013). (DOI: 10.1016/j.ijheatmasstransfer.2012.11.004) (abstract)
Atomistic analysis of Ge on amorphous SiO2 using an empirical interatomic potential, CY Chuang and QM Li and D Leonhardt and SM Han and T Sinno, SURFACE SCIENCE, 609, 221-229 (2013). (DOI: 10.1016/j.susc.2012.12.013) (abstract)
Effect of varying the 1-4 intramolecular scaling factor in atomistic simulations of long-chain N-alkanes with the OPLS-AA model, XG Ye and ST Cui and VF de Almeida and B Khomami, JOURNAL OF MOLECULAR MODELING, 19, 1251-1258 (2013). (DOI: 10.1007/s00894-012-1651-5) (abstract)
Effect of Substrate Temperature on the Growth and Microstructure of ZnO Film, YL Liu and H Liu and W Li and Q Zhao and Y Qi, ACTA PHYSICO- CHIMICA SINICA, 29, 631-638 (2013). (DOI: 10.3866/PKU.WHXB201212122) (abstract)
Study of the Spreading of Perfluoropolyether Lubricants on a Diamond- Like Carbon Film, SKD Nath and CH Wong and V Sorkin and ZD Sha and YW Zhang and SG Kim, TRIBOLOGY TRANSACTIONS, 56, 255-267 (2013). (DOI: 10.1080/10402004.2012.740771) (abstract)
Hydrogen behaviors in molybdenum and tungsten and a generic vacancy trapping mechanism for H bubble formation, L Sun and S Jin and XC Li and Y Zhang and GH Lu, JOURNAL OF NUCLEAR MATERIALS, 434, 395-401 (2013). (DOI: 10.1016/j.jnucmat.2012.12.008) (abstract)
Investigation of structure and composition control over active dissolution of Fe-Tc binary metallic waste forms by off-lattice kinetic Monte Carlo simulation, CD Taylor and XY Liu, JOURNAL OF NUCLEAR MATERIALS, 434, 382-388 (2013). (DOI: 10.1016/j.jnucmat.2012.11.039) (abstract)
Molecular dynamics simulation of deuterium trapping and bubble formation in tungsten, X Yang and A Hassanein, JOURNAL OF NUCLEAR MATERIALS, 434, 1-6 (2013). (DOI: 10.1016/j.jnucmat.2012.10.045) (abstract)
Nanoscale Plasticity at Grain Boundaries in Face-centered Cubic Copper Under Shock Loading, SJ Fensin and C Brandl and EK Cerreta and GT Gray and TC Germann and SM Valone, JOM, 65, 410-418 (2013). (DOI: 10.1007/s11837-012-0546-3) (abstract)
Behavior of Vacancies and Interstitials at Semicoherent Interfaces, K Kolluri and MJ Demkowicz and RG Hoagland and XY Liu, JOM, 65, 374-381 (2013). (DOI: 10.1007/s11837-012-0540-9) (abstract)
The effect of crystal orientation on the stochastic behavior of dislocation nucleation and multiplication during nanoindentation, I Salehinia and SK Lawrence and DF Bahr, ACTA MATERIALIA, 61, 1421-1431 (2013). (DOI: 10.1016/j.actamat.2012.11.019) (abstract)
Toward Fully in Silico Melting Point Prediction Using Molecular Simulations, Y Zhang and EJ Maginn, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 1592-1599 (2013). (DOI: 10.1021/ct301095j) (abstract)
MagiC: Software Package for Multiscale Modeling, A Mirzoev and AP Lyubartsev, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 1512-1520 (2013). (DOI: 10.1021/ct301019v) (abstract)
Atomistic Simulations Predict a Surprising Variety of Morphologies in Precise Ionomers, DS Bolintineanu and MJ Stevens and AL Frischknecht, ACS MACRO LETTERS, 2, 206-210 (2013). (DOI: 10.1021/mz300611n) (abstract)
Atomistic interpretation of microstrain in diffraction line profile analysis, A Leonardi and M Leoni and P Scardi, THIN SOLID FILMS, 530, 40-43 (2013). (DOI: 10.1016/j.tsf.2012.05.037) (abstract)
Atomistic modeling of lattice relaxation in metallic nanocrystals, L Gelisio and KR Beyerlein and P Scardi, THIN SOLID FILMS, 530, 35-39 (2013). (DOI: 10.1016/j.tsf.2012.07.063) (abstract)
Colocalization of Coregulated Genes: A Steered Molecular Dynamics Study of Human Chromosome 19, M Di Stefano and A Rosa and V Belcastro and D di Bernardo and C Micheletti, PLOS COMPUTATIONAL BIOLOGY, 9, e1003019 (2013). (DOI: 10.1371/journal.pcbi.1003019) (abstract)
Atomistic calculations of mechanical properties of Ni-Ti-C metallic glass systems, J Chun and B Lee, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 27, 775-781 (2013). (DOI: 10.1007/s12206-013-0131-x) (abstract)
iBIOMES: Managing and Sharing Biomolecular Simulation Data in a Distributed Environment, JC Thibault and JC Facelli and TE Cheatham, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 53, 726-736 (2013). (DOI: 10.1021/ci300524j) (abstract)
Molecular dynamics simulation of the critical and subcritical nuclei during solidification of nickel melt, ZY Jian and AH Gao and FE Chang and BB Tang and L Zhang and N Li, ACTA PHYSICA SINICA, 62, 056102 (2013). (DOI: 10.7498/aps.62.056102) (abstract)
Deformation behavior and mechanical properties of amyloid protein nanowires, M Solar and MJ Buehler, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 19, 43-49 (2013). (DOI: 10.1016/j.jmbbm.2012.10.007) (abstract)
Analysis of local properties during a scratch test on a polymeric surface using molecular dynamics simulations, M Solar and H Meyer and C Gauthier, EUROPEAN PHYSICAL JOURNAL E, 36, 29 (2013). (DOI: 10.1140/epje/i2013-13029-8) (abstract)
Diffusion transport of nanoparticles at nanochannel boundaries, TS Mahadevan and M Milosevic and M Kojic and F Hussain and N Kojic and R Serda and M Ferrari and A Ziemys, JOURNAL OF NANOPARTICLE RESEARCH, 15, 1477 (2013). (DOI: 10.1007/s11051-013-1477-9) (abstract)
A hydrothermal anvil made of graphene nanobubbles on diamond, CHYX Lim and A Sorkin and QL Bao and A Li and K Zhang and M Nesladek and KP Loh, NATURE COMMUNICATIONS, 4, 1556 (2013). (DOI: 10.1038/ncomms2579) (abstract)
On the plasticity event in metallic glass, WD Liu and HH Ruan and LC Zhang, PHILOSOPHICAL MAGAZINE LETTERS, 93, 158-165 (2013). (DOI: 10.1080/09500839.2012.755270) (abstract)
Multiscale homogenization modeling for thermal transport properties of polymer nanocomposites with Kapitza thermal resistance, H Shin and S Yang and S Chang and S Yu and M Cho, POLYMER, 54, 1543-1554 (2013). (DOI: 10.1016/j.polymer.2013.01.020) (abstract)
Atomistic Modeling of the Electrode-Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring, R Jorn and R Kumar and DP Abraham and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 3747-3761 (2013). (DOI: 10.1021/jp3102282) (abstract)
Thermostats and thermostat strategies for molecular dynamics simulations of nanofluidics, X Yong and LT Zhang, JOURNAL OF CHEMICAL PHYSICS, 138, 084503 (2013). (DOI: 10.1063/1.4792202) (abstract)
Solid-Liquid Interfacial Premelting, Y Yang and M Asta and BB Laird, PHYSICAL REVIEW LETTERS, 110, 096102 (2013). (DOI: 10.1103/PhysRevLett.110.096102) (abstract)
Molecular Dynamics Simulations of Polymer Welding: Strength from Interfacial Entanglements, T Ge and F Pierce and D Perahia and GS Grest and MO Robbins, PHYSICAL REVIEW LETTERS, 110, 098301 (2013). (DOI: 10.1103/PhysRevLett.110.098301) (abstract)
Post-shock relaxation in crystalline nitromethane, LA Rivera-Rivera and TD Sewell and DL Thompson, JOURNAL OF CHEMICAL PHYSICS, 138, 084512 (2013). (DOI: 10.1063/1.4792438) (abstract)
Ultralow thermal conductivity in Si/GexSi1-x core-shell nanowires, GF Xie and BH Li and LW Yang and JX Cao and ZX Guo and MH Tang and JX Zhong, JOURNAL OF APPLIED PHYSICS, 113, 083501 (2013). (DOI: 10.1063/1.4792727) (abstract)
Moisture-assisted cracking and atomistic crack path meandering in oxidized hydrogenated amorphous silicon carbide films, Y Matsuda and SW King and M Oliver and RH Dauskardt, JOURNAL OF APPLIED PHYSICS, 113, 083521 (2013). (DOI: 10.1063/1.4792212) (abstract)
Shuffle-glide dislocation transformation in Si, Z Li and RC Picu, JOURNAL OF APPLIED PHYSICS, 113, 083519 (2013). (DOI: 10.1063/1.4793635) (abstract)
A proof for insignificant effect of Brownian motion-induced micro- convection on thermal conductivity of nanofluids by utilizing molecular dynamics simulations, H Babaei and P Keblinski and JM Khodadadi, JOURNAL OF APPLIED PHYSICS, 113, 084302 (2013). (DOI: 10.1063/1.4791705) (abstract)
Interaction between Mechanical Wave and Nanoporous Energy Absorption System, HL Liu and GX Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 4245-4252 (2013). (DOI: 10.1021/jp310028x) (abstract)
Assessment of interatomic potentials for atomistic analysis of static and dynamic properties of screw dislocations in W, D Cereceda and A Stukowski and MR Gilbert and S Queyreau and L Ventelon and MC Marinica and JM Perlado and J Marian, JOURNAL OF PHYSICS-CONDENSED MATTER, 25, 085702 (2013). (DOI: 10.1088/0953-8984/25/8/085702) (abstract)
Spiral graphone and one-sided fluorographene nanoribbons, M Neek-Amal and J Beheshtian and F Shayeganfar and SK Singh and JH Los and FM Peeters, PHYSICAL REVIEW B, 87, 075448 (2013). (DOI: 10.1103/PhysRevB.87.075448) (abstract)
Strong correlation of atomic thermal motion in the first coordination shell of a Cu-Zr metallic glass, Y Zhang and N Mattern and J Eckert, APPLIED PHYSICS LETTERS, 102, 081901 (2013). (DOI: 10.1063/1.4792752) (abstract)
Theory and simulation of the diffusion of kinks on dislocations in bcc metals, TD Swinburne and SL Dudarev and SP Fitzgerald and MR Gilbert and AP Sutton, PHYSICAL REVIEW B, 87, 064108 (2013). (DOI: 10.1103/PhysRevB.87.064108) (abstract)
Structure, Dynamics, and Phase Behavior of Water in TiO2 Nanopores, EG Solveyra and E de la Llave and V Molinero and GJAA Soler-Illia and DA Scherlis, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 3330-3342 (2013). (DOI: 10.1021/jp307900q) (abstract)
Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field, S Naserifar and LC Liu and WA Goddard and TT Tsotsis and M Sahimi, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 3308-3319 (2013). (DOI: 10.1021/jp3078002) (abstract)
Effects of suboxide layers on the electronic properties of Si(100)/SiO2 interfaces: Atomistic multi-scale approach, BH Kim and G Kim and K Park and M Shin and YC Chung and KR Lee, JOURNAL OF APPLIED PHYSICS, 113, 073705 (2013). (DOI: 10.1063/1.4791706) (abstract)
Investigation of direct and indirect phonon-mediated bond excitation in alpha-RDX, B Kraczek and PW Chung, JOURNAL OF CHEMICAL PHYSICS, 138, 074505 (2013). (DOI: 10.1063/1.4790637) (abstract)
Scale-and shape-dependent transport property of nanoporous materials, S Hyun and E Koo, JOURNAL OF APPLIED PHYSICS, 113, 074301 (2013). (DOI: 10.1063/1.4790570) (abstract)
Hydrogenation enabled scrolling of graphene, SZ Zhu and T Li, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, 075301 (2013). (DOI: 10.1088/0022-3727/46/7/075301) (abstract)
Why does the second peak of pair correlation functions split in quasi- two-dimensional disordered films?, K Zhang and H Li and L Li and XF Bian, APPLIED PHYSICS LETTERS, 102, 071907 (2013). (DOI: 10.1063/1.4793187) (abstract)
Nanoindentation models and Young's modulus of monolayer graphene: A molecular dynamics study, XJ Tan and J Wu and KW Zhang and XY Peng and LZ Sun and JX Zhong, APPLIED PHYSICS LETTERS, 102, 071908 (2013). (DOI: 10.1063/1.4793191) (abstract)
The surface structure of alpha-uranophane and its interaction with Eu(III) - An integrated computational and fluorescence spectroscopy study, J Kuta and ZM Wang and K Wisuri and MCF Wander and NA Wall and AE Clark, GEOCHIMICA ET COSMOCHIMICA ACTA, 103, 184-196 (2013). (DOI: 10.1016/j.gca.2012.10.056) (abstract)
Understanding structure and transport characteristics in hydrated sulfonated poly(ether ether ketone)-sulfonated poly(ether sulfone) blend membranes using molecular dynamics simulations, G Bahlakeh and M Nikazar and MM Hasani-Sadrabadi, JOURNAL OF MEMBRANE SCIENCE, 429, 384-395 (2013). (DOI: 10.1016/j.memsci.2012.11.033) (abstract)
Gas sorption properties of zwitterion-functionalized carbon nanotubes, A Surapathi and HY Chen and E Marand and JK Johnson and Z Sedlakova, JOURNAL OF MEMBRANE SCIENCE, 429, 88-94 (2013). (DOI: 10.1016/j.memsci.2012.11.021) (abstract)
Frontiers in High-Performance, Large-Scale Molecular Dynamics. 35 Years of Molecular-Dynamics Simulations of Biological Systems, WS Cai and C Chipot, ACTA CHIMICA SINICA, 71, 159-168 (2013). (DOI: 10.6023/A12110930) (abstract)
Adsorption and Diffusion of Small Alcohols in Zeolitic Imidazolate Frameworks ZIF-8 and ZIF-90, JA Gee and J Chung and S Nair and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 3169-3176 (2013). (DOI: 10.1021/jp312489w) (abstract)
Interfacial thermal conductance limit and thermal rectification across vertical carbon nanotube/graphene nanoribbon-silicon interfaces, AK Vallabhaneni and B Qiu and JN Hu and YP Chen and AK Roy and XL Ruan, JOURNAL OF APPLIED PHYSICS, 113, 064311 (2013). (DOI: 10.1063/1.4790367) (abstract)
A comparative study of two molecular mechanics models based on harmonic potentials, JH Zhao and LF Wang and JW Jiang and ZZ Wang and WL Guo and T Rabczuk, JOURNAL OF APPLIED PHYSICS, 113, 063509 (2013). (DOI: 10.1063/1.4791579) (abstract)
Shock response of a model structured nanofoam of Cu, FP Zhao and Q An and B Li and HA Wu and WA Goddard and SN Luo, JOURNAL OF APPLIED PHYSICS, 113, 063516 (2013). (DOI: 10.1063/1.4791758) (abstract)
Characteristics of thermal conductivity in classical water models, TW Sirk and S Moore and EF Brown, JOURNAL OF CHEMICAL PHYSICS, 138, 064505 (2013). (DOI: 10.1063/1.4789961) (abstract)
Molecular dynamics simulations of evaporation-induced nanoparticle assembly, SF Cheng and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 138, 064701 (2013). (DOI: 10.1063/1.4789807) (abstract)
Nodal effects in alpha-iron dislocation mobility in the presence of helium bubbles, NN Kumar and E Martinez and BK Dutta and GK Dey and A Caro, PHYSICAL REVIEW B, 87, 054106 (2013). (DOI: 10.1103/PhysRevB.87.054106) (abstract)
Role of Surface Chemistry in Adhesion between ZnO Nanowires and Carbon Fibers in Hybrid Composites, GJ Ehlert and U Galan and HA Sodano, ACS APPLIED MATERIALS & INTERFACES, 5, 635-645 (2013). (DOI: 10.1021/am302060v) (abstract)
Semianalytical Mean-Field Model for Starlike Polymer Brushes in Good Solvent, H Merlitz and W Cui and CX Wu and JU Sommer, MACROMOLECULES, 46, 1248-1252 (2013). (DOI: 10.1021/ma302417j) (abstract)
"Raindrop" Coalescence of Polymer Chains during Coil-Globule Transition, A Lappala and EM Terentjev, MACROMOLECULES, 46, 1239-1247 (2013). (DOI: 10.1021/ma302364f) (abstract)
Effects of Water Concentration on the Structural and Diffusion Properties of Imidazolium-Based Ionic Liquid-Water Mixtures, AA Niazi and BD Rabideau and AE Ismail, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 1378-1388 (2013). (DOI: 10.1021/jp3080496) (abstract)
The Role of Amino Acid Sequence in the Self-Association of Therapeutic Monoclonal Antibodies: Insights from Coarse-Grained Modeling, A Chaudhri and IE Zarraga and S Yadav and TW Patapoff and SJ Shire and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 1269-1279 (2013). (DOI: 10.1021/jp3108396) (abstract)
Water Evaporation: A Transition Path Sampling Study, P Varilly and D Chandler, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 1419-1428 (2013). (DOI: 10.1021/jp310070y) (abstract)
Molecular dynamics analysis of lattice site dependent oxygen ion diffusion in YBa2Cu3O7-delta: Exposing the origin of anisotropic oxygen diffusivity, C Liu and J Zhang and LH Wang and YH Shu and J Fan, SOLID STATE IONICS, 232, 123-128 (2013). (DOI: 10.1016/j.ssi.2012.11.022) (abstract)
Simple pair-wise interactions for hybrid Monte Carlo-molecular dynamics simulations of titania/yttria-doped iron, KD Hammond and HJL Voigt and LA Marus and N Juslin and BD Wirth, JOURNAL OF PHYSICS-CONDENSED MATTER, 25, 055402 (2013). (DOI: 10.1088/0953-8984/25/5/055402) (abstract)
Mechanics of self-folding of single-layer graphene, XH Meng and M Li and Z Kang and XP Zhang and JL Xiao, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, 055308 (2013). (DOI: 10.1088/0022-3727/46/5/055308) (abstract)
Comparison of two simulation methods to compute solvation free energies and partition coefficients, L Yang and A Ahmed and SI Sandler, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 284-293 (2013). (DOI: 10.1002/jcc.23127) (abstract)
Influence of Surface Chemistry and Charge on Mineral-RNA Interactions, JB Swadling and JL Suter and HC Greenwell and PV Coveney, LANGMUIR, 29, 1573-1583 (2013). (DOI: 10.1021/la303352g) (abstract)
Oxidation induced softening in Al nanowires, FG Sen and Y Qi and ACT van Duin and AT Alpas, APPLIED PHYSICS LETTERS, 102, 051912 (2013). (DOI: 10.1063/1.4790181) (abstract)
Structural evolution in bulk metallic glass under high-temperature tension, XD Wang and HB Lou and J Bednarcik and H Franz and HW Sheng and QP Cao and JZ Jiang, APPLIED PHYSICS LETTERS, 102, 051909 (2013). (DOI: 10.1063/1.4790393) (abstract)
Molecular dynamics study on buckling of single-wall carbon nanotube- based intramolecular junctions and influence factors, M Li and Z Kang and PY Yang and XH Meng and YJ Lu, COMPUTATIONAL MATERIALS SCIENCE, 67, 390-396 (2013). (DOI: 10.1016/j.commatsci.2012.09.034) (abstract)
A modified Tersoff potential for pure and hydrogenated diamond-like carbon, ZD Sha and PS Branicio and QX Pei and V Sorkin and YW Zhang, COMPUTATIONAL MATERIALS SCIENCE, 67, 146-150 (2013). (DOI: 10.1016/j.commatsci.2012.08.042) (abstract)
Interaction of voids and nano-ductility in single crystal silicon, QF Liu and SP Shen, COMPUTATIONAL MATERIALS SCIENCE, 67, 123-132 (2013). (DOI: 10.1016/j.commatsci.2012.08.039) (abstract)
Pseudo-elasticity and ultra-high recoverable strain in cobalt nanowire: A molecular dynamics study, C Ni and H Ding and C Li and LT Kong and XJ Jin, SCRIPTA MATERIALIA, 68, 191-194 (2013). (DOI: 10.1016/j.scriptamat.2012.10.015) (abstract)
Atomic mechanism and prediction of hydrogen embrittlement in iron, J Song and WA Curtin, NATURE MATERIALS, 12, 145-151 (2013). (DOI: 10.1038/NMAT3479) (abstract)
Parallel and distributed computing in problems of supercomputer simulation of molecular liquids by the Monte Carlo method, AV Teplukhin, JOURNAL OF STRUCTURAL CHEMISTRY, 54, 65-74 (2013). (DOI: 10.1134/S0022476613010095) (abstract)
Multiscale dynamic wetting of a droplet on a lyophilic pillar-arrayed surface, QZ Yuan and YP Zhao, JOURNAL OF FLUID MECHANICS, 716, 171-188 (2013). (DOI: 10.1017/jfm.2012.539) (abstract)
Nonlinear multiscale modeling approach to characterize elastoplastic behavior of CNT/polymer nanocomposites considering the interphase and interfacial imperfection, S Yang and S Yu and J Ryu and JM Cho and W Kyoung and DS Han and M Cho, INTERNATIONAL JOURNAL OF PLASTICITY, 41, 124-146 (2013). (DOI: 10.1016/j.ijplas.2012.09.010) (abstract)
Effects of the dispersion of polymer wrapped two neighbouring single walled carbon nanotubes (SWNTs) on nanoengineering load transfer, YC Zhang and JH Zhao and N Wei and JW Jiang and YD Gong and T Rabczuk, COMPOSITES PART B-ENGINEERING, 45, 1714-1721 (2013). (DOI: 10.1016/j.compositesb.2012.09.079) (abstract)
The Impact of Functionalization on the Stability, Work Function, and Photoluminescence of Reduced Graphene Oxide, PV Kumar and M Bernardi and JC Grossman, ACS NANO, 7, 1638-1645 (2013). (DOI: 10.1021/nn305507p) (abstract)
Harnessing Fluid-Driven Vesicles To Pick Up and Drop Off Janus Particles, I Salib and X Yong and EJ Crabb and NM Moellers and GT McFarlin and O Kuksenok and AC Balazs, ACS NANO, 7, 1224-1238 (2013). (DOI: 10.1021/nn304622f) (abstract)
Effect of Curing and Functionalization on the Interface Thermal Conductance in Carbon Nanotube-Epoxy Composites, V Varshney and AK Roy and TJ Michalak and J Lee and BL Farmer, JOM, 65, 140-146 (2013). (DOI: 10.1007/s11837-012-0505-z) (abstract)
On the phononic and electronic contribution to the enhanced thermal conductivity of water-based silver nanofluids, V Karthik and S Sahoo and SK Pabi and S Ghosh, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 64, 53-61 (2013). (DOI: 10.1016/j.ijthermalsci.2012.09.003) (abstract)
Directional pair distribution function for diffraction line profile analysis of atomistic models, A Leonardi and M Leoni and P Scardi, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 46, 63-75 (2013). (DOI: 10.1107/S0021889812050601) (abstract)
Simulated defect growth avalanches during deformation of nanocrystalline copper, S Tiwari and GJ Tucker and DL McDowell, PHILOSOPHICAL MAGAZINE, 93, 478-498 (2013). (DOI: 10.1080/14786435.2012.722236) (abstract)
Investigating Damage Evolution at the Nanoscale: Molecular Dynamics Simulations of Nanovoid Growth in Single-Crystal Aluminum, MA Bhatia and KN Solanki and A Moitra and MA Tschopp, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 44A, 617-626 (2013). (DOI: 10.1007/s11661-012-1082-z) (abstract)
A Frank scheme of determining the Burgers vectors of dislocations in a FCC crystal, SC Wang and G Lu and GC Zhang, COMPUTATIONAL MATERIALS SCIENCE, 68, 396-401 (2013). (DOI: 10.1016/j.commatsci.2012.10.042) (abstract)
Molecular dynamics investigation on edge stress and shape transition in graphene nanoribbons, MC Wang and C Yan and L Ma and N Hu, COMPUTATIONAL MATERIALS SCIENCE, 68, 138-141 (2013). (DOI: 10.1016/j.commatsci.2012.09.035) (abstract)
Atomistic simulations of solid solution strengthening in Ni-based superalloy, XM Zhang and HQ Deng and SF Xiao and XF Li and WY Hu, COMPUTATIONAL MATERIALS SCIENCE, 68, 132-137 (2013). (DOI: 10.1016/j.commatsci.2012.10.002) (abstract)
Contact angle hysteresis at the nanoscale: a molecular dynamics simulation study, FC Wang and YP Zhao, COLLOID AND POLYMER SCIENCE, 291, 307-315 (2013). (DOI: 10.1007/s00396-012-2747-2) (abstract)
Ultrastable glasses from in silico vapour deposition, S Singh and MD Ediger and JJ de Pablo, NATURE MATERIALS, 12, 139-144 (2013). (DOI: 10.1038/NMAT3521) (abstract)
Mechanism of friction in rotating carbon nanotube bearings, EH Cook and MJ Buehler and ZS Spakovszky, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 652-673 (2013). (DOI: 10.1016/j.jmps.2012.08.004) (abstract)
Atomistic Modeling of Warm Dense Matter in the Two-Temperature State, GE Norman and SV Starikov and VV Stegailov and IM Saitov and PA Zhilyaev, CONTRIBUTIONS TO PLASMA PHYSICS, 53, 129-139 (2013). (DOI: 10.1002/ctpp.201310025) (abstract)
Towards Automated Memory Model Generation Via Event Tracing, OFJ Perks and DA Beckingsale and SD Hammond and I Miller and JA Herdman and A Vadgama and AH Bhalerao and L He and SA Jarvis, COMPUTER JOURNAL, 56, 156-174 (2013). (DOI: 10.1093/comjnl/bxs051) (abstract)
Detwinning-induced reduction in ductility of twinned copper nanowires, JJ Zhang and FD Xu and YD Yan and T Sun, CHINESE SCIENCE BULLETIN, 58, 684-688 (2013). (DOI: 10.1007/s11434-012-5575-3) (abstract)
A molecular dynamics study of the swelling patterns of Na/Cs- montmorillonites and the hydration of interlayer cations, T Liu and YQ Chen, CHINESE PHYSICS B, 22, 027103 (2013). (DOI: 10.1088/1674-1056/22/2/027103) (abstract)
Phenomenology of shear-coupled grain boundary motion in symmetric tilt and general grain boundaries, ER Homer and SM Foiles and EA Holm and DL Olmsted, ACTA MATERIALIA, 61, 1048-1060 (2013). (DOI: 10.1016/j.actamat.2012.10.005) (abstract)
Effects of BN content on the structural and mechanical properties of a-SiBN ceramics, NB Liao and W Xue and HM Zhou and M Zhang, INTERNATIONAL JOURNAL OF MATERIALS RESEARCH, 104, 162-167 (2013). (DOI: 10.3139/146.110851) (abstract)
Stalled phase transition model of high-elastic polymer, VV Atrazhev and SF Burlatsky and DV Dmitriev and VI Sultanov, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, P02004 (2013). (DOI: 10.1088/1742-5468/2013/02/P02004) (abstract)
Development of parallel DEM for the open source code MFIX, P Gopalakrishnan and D Tafti, POWDER TECHNOLOGY, 235, 33-41 (2013). (DOI: 10.1016/j.powtec.2012.09.006) (abstract)
The mixing of cohesive granular materials featuring a large size range in the absence of gravity, LR Aarons and S Balachandar and Y Horie, POWDER TECHNOLOGY, 235, 18-26 (2013). (DOI: 10.1016/j.powtec.2012.09.044) (abstract)
Velocity-dependent Nanoscratching of Amorphous Polystyrene, K Du and YJ Tang and JJ Zhang and FD Xu and YD Yan and T Sun, CURRENT NANOSCIENCE, 9, 153-158 (2013). (abstract)
A Molecular Dynamics Simulation Study on the Initial Stage of Si(001) Oxidation Under Biaxial Strain, H Cao and MA Pamungkas and BH Kim and KR Lee, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 13, 1074-1077 (2013). (DOI: 10.1166/jnn.2013.6120) (abstract)
Structure, stability and defects of single layer hexagonal BN in comparison to graphene, GJ Slotman and A Fasolino, JOURNAL OF PHYSICS- CONDENSED MATTER, 25, 045009 (2013). (DOI: 10.1088/0953-8984/25/4/045009) (abstract)
Phase-field-crystal study of grain boundary premelting and shearing in bcc iron, A Adland and A Karma and R Spatschek and D Buta and M Asta, PHYSICAL REVIEW B, 87, 024110 (2013). (DOI: 10.1103/PhysRevB.87.024110) (abstract)
Energy absorption ability of buckyball C-720 at low impact speed: a numerical study based on molecular dynamics, J Xu and YB Li and Y Xiang and X Chen, NANOSCALE RESEARCH LETTERS, 8, 1-10 (2013). (DOI: 10.1186/1556-276X-8-54) (abstract)
Atomistic simulation based prediction of the solvent effect on the molecular mobility and glass transition of poly (methyl methacrylate), S Mishra and S Keten, APPLIED PHYSICS LETTERS, 102, 041903 (2013). (DOI: 10.1063/1.4788744) (abstract)
Impacts of length and geometry deformation on thermal conductivity of graphene nanoribbons, CX Yu and G Zhang, JOURNAL OF APPLIED PHYSICS, 113, 044306 (2013). (DOI: 10.1063/1.4788813) (abstract)
Atomic diffusion behavior in Cu-Al explosive welding process, SY Chen and ZW Wu and KX Liu and XJ Li and N Luo and GX Lu, JOURNAL OF APPLIED PHYSICS, 113, 044901 (2013). (DOI: 10.1063/1.4775788) (abstract)
Graphene to fluorographene and fluorographane: a theoretical study, R Paupitz and PAS Autreto and SB Legoas and SG Srinivasan and ACT van Duin and DS Galvao, NANOTECHNOLOGY, 24, 035706 (2013). (DOI: 10.1088/0957-4484/24/3/035706) (abstract)
Microstructure development during NiAl intermetallic synthesis in reactive Ni-Al nanolayers: Numerical investigations vs. TEM observations, O Politano and F Baras and AS Mukasyan and SG Vadchenko and AS Rogachev, SURFACE & COATINGS TECHNOLOGY, 215, 485-492 (2013). (DOI: 10.1016/j.surfcoat.2012.09.065) (abstract)
Mechanical characterization of interfaces in epoxy-clay nanocomposites by molecular simulations, Y Chen and JYH Chia and ZC Su and TE Tay and VBC Tan, POLYMER, 54, 766-773 (2013). (DOI: 10.1016/j.polymer.2012.11.040) (abstract)
Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol-Water Mixtures, H Shin and TA Pascal and WA Goddard and H Kim, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 916-927 (2013). (DOI: 10.1021/jp310422q) (abstract)
Tension-twisting dependent kinematics of chiral CNTs, B Faria and N Silvestre and JNC Lopes, COMPOSITES SCIENCE AND TECHNOLOGY, 74, 211-220 (2013). (DOI: 10.1016/j.compscitech.2012.11.010) (abstract)
Analysis of structural changes during plastic deformations of amorphous polyethylene, AA Pacheco and RC Batra, POLYMER, 54, 819-840 (2013). (DOI: 10.1016/j.polymer.2012.11.039) (abstract)
Phase coexistence for charged soft dumbbell and ionic soft sphere systems via molecular dynamics simulation, H Braun and R Hentschke, PHYSICAL REVIEW E, 87, 012311 (2013). (DOI: 10.1103/PhysRevE.87.012311) (abstract)
Reactive Bond-Order Potential for Si-, C-, and H-Containing Materials, JD Schall and JA Harrison, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 1323-1334 (2013). (DOI: 10.1021/jp3074688) (abstract)
Atomistic Simulation of Orientation Dependence in Shock-Induced Initiation of Pentaerythritol Tetranitrate, TR Shan and RR Wixom and AE Mattsson and AP Thompson, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 928-936 (2013). (DOI: 10.1021/jp310473h) (abstract)
Effect of grain boundaries on thermal transport in graphene, AY Serov and ZY Ong and E Pop, APPLIED PHYSICS LETTERS, 102, 033104 (2013). (DOI: 10.1063/1.4776667) (abstract)
Mechanical properties of beta-Si3N4 thin layers in basal plane under tension: A molecular dynamics study, XF Lu and M Chen and L Fan and C Wang and HJ Wang and GJ Qiao, APPLIED PHYSICS LETTERS, 102, 031907 (2013). (DOI: 10.1063/1.4788692) (abstract)
Sensitivity of thermal conductivity of carbon nanotubes to defect concentrations and heat-treatment, J Park and MFP Bifano and V Prakash, JOURNAL OF APPLIED PHYSICS, 113, 034312 (2013). (DOI: 10.1063/1.4778477) (abstract)
Radiation effects and tolerance mechanism in beta-eucryptite, B Narayanan and IE Reimanis and HC Huang and CV Ciobanu, JOURNAL OF APPLIED PHYSICS, 113, 033504 (2013). (DOI: 10.1063/1.4775838) (abstract)
Buckling induced delamination of graphene composites through hybrid molecular modeling, SW Cranford, APPLIED PHYSICS LETTERS, 102, 031902 (2013). (DOI: 10.1063/1.4788734) (abstract)
Experimental and multiscale modeling of thermal conductivity and elastic properties of PLA/expanded graphite polymer nanocomposites, B Mortazavi and F Hassouna and A Laachachi and A Rajabpour and S Ahzi and D Chapron and V Toniazzo and D Ruch, THERMOCHIMICA ACTA, 552, 106-113 (2013). (DOI: 10.1016/j.tca.2012.11.017) (abstract)
How Electrostatics Influences Hydrodynamic Boundary Conditions: Poiseuille and Electro-osmostic Flows in Clay Nanopores, A Botan and V Marry and B Rotenberg and P Turq and B Noetinger, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 978-985 (2013). (DOI: 10.1021/jp3092336) (abstract)
Atomistic modeling of carbon Cottrell atmospheres in bcc iron, RGA Veiga and M Perez and CS Becquart and C Domain, JOURNAL OF PHYSICS- CONDENSED MATTER, 25, 025401 (2013). (DOI: 10.1088/0953-8984/25/2/025401) (abstract)
Oxide ion diffusion in Ba-doped LaInO3 perovskite: A molecular dynamics study, DS Byeon and SM Jeong and KJ Hwang and MY Yoon and HJ Hwang and S Kim and HL Lee, JOURNAL OF POWER SOURCES, 222, 282-287 (2013). (DOI: 10.1016/j.jpowsour.2012.08.091) (abstract)
Molecular dynamics simulation of the diffusion of uranium species in clay pores, XY Liu and LH Wang and Z Zheng and ML Kang and C Li and CL Liu, JOURNAL OF HAZARDOUS MATERIALS, 244, 21-28 (2013). (DOI: 10.1016/j.jhazmat.2012.11.031) (abstract)
Entangled triblock copolymer gel: Morphological and mechanical properties, TL Chantawansri and TW Sirk and YR Sliozberg, JOURNAL OF CHEMICAL PHYSICS, 138, 024908 (2013). (DOI: 10.1063/1.4774373) (abstract)
Mechanical properties and scaling laws of nanoporous gold, XY Sun and GK Xu and XY Li and XQ Feng and HJ Gao, JOURNAL OF APPLIED PHYSICS, 113, 023505 (2013). (DOI: 10.1063/1.4774246) (abstract)
Reducing thermal transport in electrically conducting polymers: Effects of ordered mixing of polymer chains, S Pal and G Balasubramanian and IK Puri, APPLIED PHYSICS LETTERS, 102, 023109 (2013). (DOI: 10.1063/1.4776676) (abstract)
Solvent effect on phase transition of lyotropic rigid-chain liquid crystal polymer studied by dissipative particle dynamics, TY Zhao and XG Wang, JOURNAL OF CHEMICAL PHYSICS, 138, 024910 (2013). (DOI: 10.1063/1.4774372) (abstract)
Modified embedded-atom method interatomic potential and interfacial thermal conductance of Si-Cu systems: A molecular dynamics study, CA da Cruz and P Chantrenne and RGD Veiga and M Perez and X Kleber, JOURNAL OF APPLIED PHYSICS, 113, 023710 (2013). (DOI: 10.1063/1.4773455) (abstract)
Electronic and Field Emission Properties of Wrinkled Graphene, YF Guo and WL Guo, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 692-696 (2013). (DOI: 10.1021/jp3103063) (abstract)
Characterizing the Structure of Organic Molecules of Intrinsic Microporosity by Molecular Simulations and X-ray Scattering, LJ Abbott and AG McDermott and A Del Regno and RGD Taylor and CG Bezzu and KJ Msayib and NB McKeown and FR Siperstein and J Runt and CM Colina, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 355-364 (2013). (DOI: 10.1021/jp308798u) (abstract)
Development and Optimization of a New Force Field for Flexible Aluminosilicates, Enabling Fast Molecular Dynamics Simulations on Parallel Architectures, A Gabrieli and M Sant and P Demontis and GB Suffritti, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 503-509 (2013). (DOI: 10.1021/jp311411b) (abstract)
Noble Gas Separation using PG-ESX (X=1, 2, 3) Nanoporous Two- Dimensional Polymers, AM Brockway and J Schrier, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 393-402 (2013). (DOI: 10.1021/jp3101865) (abstract)
Calculating the Hydrodynamic Volume of Poly(ethylene oxylated) Single- Walled Carbon Nanotubes and Hydrophilic Carbon Clusters, AD Bobadilla and ELG Samuel and JM Tour and JM Seminario, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 343-354 (2013). (DOI: 10.1021/jp305302y) (abstract)
Atomistic insights into solvation dynamics and conformational transformation in thermo-sensitive and non-thermo-sensitive oligomers, SA Deshmukh and Z Li and G Kamath and KJ Suthar and SKRS Sankaranarayanan and DC Mancini, POLYMER, 54, 210-222 (2013). (DOI: 10.1016/j.polymer.2012.11.009) (abstract)
Negative correlation between in-plane bonding strength and cross-plane thermal conductivity in a model layered material, ZY Wei and YF Chen and C Dames, APPLIED PHYSICS LETTERS, 102, 011901 (2013). (DOI: 10.1063/1.4773372) (abstract)
The morphologies of Lennard-Jones liquid encapsulated by carbon nanotubes, WQ Wu and HY Chen and DY Sun, PHYSICS LETTERS A, 377, 334-337 (2013). (DOI: 10.1016/j.physleta.2012.11.040) (abstract)
On the nature of hydrogen bonding between the phosphatidylcholine head group and water and dimethylsulfoxide, AP Dabkowska and MJ Lawrence and SE McLain and CD Lorenz, CHEMICAL PHYSICS, 410, 31-36 (2013). (DOI: 10.1016/j.chemphys.2012.10.016) (abstract)
Plasticity in crystalline-amorphous core-shell Si nanowires controlled by native interface defects, J Guenole and J Godet and S Brochard, PHYSICAL REVIEW B, 87, 045201 (2013). (DOI: 10.1103/PhysRevB.87.045201) (abstract)
Iron Particle Nanodrilling of Few Layer Graphene at Low Electron Beam Accelerating Voltages, J Campos-Delgado and DL Baptista and M Fuentes- Cabrera and BG Sumpter and V Meunier and H Terrones and YA Kim and H Muramatsu and T Hayashi and M Endo and M Terrones and CA Achete, PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION, 30, 76-82 (2013). (DOI: 10.1002/ppsc.201200041) (abstract)
Improved inter-tube coupling in CNT bundles through carbon ion irradiation, NP O'Brien and MA McCarthy and WA Curtin, CARBON, 51, 173-184 (2013). (DOI: 10.1016/j.carbon.2012.08.026) (abstract)
Morphological studies of blends of conjugated polymers and acceptor molecules using langevin dynamics simulations, HS Marsh and A Jayaraman, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 51, 64-77 (2013). (DOI: 10.1002/polb.23181) (abstract)
Mutual Influence Between Adhesion and Molecular Conformation: Molecular Geometry is a Key Issue in Interphase Formation, A Hartwig and R Meissner and C Merten and P Schiffels and P Wand and I Grunwald, JOURNAL OF ADHESION, 89, 77-95 (2013). (DOI: 10.1080/00218464.2013.731363) (abstract)
Mechanical properties and elastic constants of atomistic systems through the stress-fluctuation formalism, E Voyiatzis, COMPUTER PHYSICS COMMUNICATIONS, 184, 27-33 (2013). (DOI: 10.1016/j.cpc.2012.08.004) (abstract)
Recent successes in coarse-grained modeling of DNA, DA Potoyan and A Savelyev and GA Papoian, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 3, 69-83 (2013). (DOI: 10.1002/wcms.1114) (abstract)
Wear mechanism of diamond tools against single crystal silicon in single point diamond turning process, S Goel and XC Luo and RL Reuben, TRIBOLOGY INTERNATIONAL, 57, 272-281 (2013). (DOI: 10.1016/j.triboint.2012.06.027) (abstract)
Dynamics of micelle-nanoparticle systems undergoing shear: a coarse- grained molecular dynamics approach, BA Rolfe and J Chun and YL Joo, SOFT MATTER, 9, 10294-10305 (2013). (DOI: 10.1039/c3sm52194j) (abstract)
The collapse of an elastic tube induced by encapsulated liquid droplets, WQ Wu and Y Yang and QH Yuan and DY Sun, SOFT MATTER, 9, 9774-9779 (2013). (DOI: 10.1039/c3sm51248g) (abstract)
Shear deformations in calcium silicate hydrates, H Manzano and E Masoero and I Lopez-Arbeloa and HM Jennings, SOFT MATTER, 9, 7333-7341 (2013). (DOI: 10.1039/c3sm50442e) (abstract)
Hybrid gelation processes in enzymatically gelled gelatin: impact on nanostructure, macroscopic properties and cellular response, F Bode and MA da Silva and P Smith and CD Lorenz and S McCullen and MM Stevens and CA Dreiss, SOFT MATTER, 9, 6986-6999 (2013). (DOI: 10.1039/c3sm00125c) (abstract)
How stable are amphiphilic dendrimers at the liquid-liquid interface?, DL Cheung and P Carbone, SOFT MATTER, 9, 6841-6850 (2013). (DOI: 10.1039/c2sm27246f) (abstract)
Elasticity of flexible polymers under cylindrical confinement: appreciating the blob scaling regime in computer simulations, J Kim and C Jeon and H Jeong and Y Jung and BY Ha, SOFT MATTER, 9, 6142-6150 (2013). (DOI: 10.1039/c3sm50742d) (abstract)
Effective pair potentials between nanoparticles induced by single monomers and polymer chains, XZ Cao and H Merlitz and CX Wu and SA Egorov and JU Sommer, SOFT MATTER, 9, 5916-5926 (2013). (DOI: 10.1039/c3sm50495f) (abstract)
Mesoscopic simulations for the molecular and network structure of a thermoset polymer, G Kacar and EAJF Peters and G de With, SOFT MATTER, 9, 5785-5793 (2013). (DOI: 10.1039/c3sm50304f) (abstract)
Pinning and depinning mechanism of the contact line during evaporation of nano-droplets sessile on textured surfaces, FC Wang and HA Wu, SOFT MATTER, 9, 5703-5709 (2013). (DOI: 10.1039/c3sm50530h) (abstract)
Polyelectrolyte adsorption on an oppositely charged spherical polyelectrolyte brush, QQ Cao and M Bachmann, SOFT MATTER, 9, 5087-5098 (2013). (DOI: 10.1039/c3sm50754h) (abstract)
Glassy interfacial dynamics of Ni nanoparticles: Part II Discrete breathers as an explanation of two-level energy fluctuations, H Zhang and JF Douglas, SOFT MATTER, 9, 1266-1280 (2013). (DOI: 10.1039/c2sm27533c) (abstract)
Glassy interfacial dynamics of Ni nanoparticles: part I Colored noise, dynamic heterogeneity and collective atomic motion, H Zhang and JF Douglas, SOFT MATTER, 9, 1254-1265 (2013). (DOI: 10.1039/c2sm26789f) (abstract)
Differences between polymer/salt and single ion conductor solid polymer electrolytes, KJ Lin and K Li and JK Maranas, RSC ADVANCES, 3, 1564-1571 (2013). (DOI: 10.1039/c2ra21644b) (abstract)
Thermodynamics of poly-aromatic hydrocarbon clustering and the effects of substituted aliphatic chains, P Elvati and A Violi, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 34, 1837-1843 (2013). (DOI: 10.1016/j.proci.2012.07.030) (abstract)
Does decreasing ion-ion association improve cation mobility in single ion conductors?, KJ Lin and JK Maranas, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 16143-16151 (2013). (DOI: 10.1039/c3cp51661j) (abstract)
Atomic insight into copper nanostructures nucleation on bending graphene, YZ He and H Li and YF Li and K Zhang and YY Jiang and XF Bian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 9163-9169 (2013). (DOI: 10.1039/c3cp50876e) (abstract)
Unraveling the potential and pore-size dependent capacitance of slit- shaped graphitic carbon pores in aqueous electrolytes, RK Kalluri and MM Biener and ME Suss and MD Merrill and M Stadermann and JG Santiago and TF Baumann and J Biener and A Striolo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 2309-2320 (2013). (DOI: 10.1039/c2cp43361c) (abstract)
Nanoparticle translocation through a lipid bilayer tuned by surface chemistry, EL da Rocha and GF Caramori and CR Rambo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 2282-2290 (2013). (DOI: 10.1039/c2cp44035k) (abstract)
Mechanics of rolling of nanoribbon on tube and sphere, QF Yin and XH Shi, NANOSCALE, 5, 5450-5455 (2013). (DOI: 10.1039/c3nr00489a) (abstract)
Coarse-grained simulations of the solution-phase self-assembly of poly(3-hexylthiophene) nanostructures, KN Schwarz and TW Kee and DM Huang, NANOSCALE, 5, 2017-2027 (2013). (DOI: 10.1039/c3nr33324h) (abstract)
Substrate coupling suppresses size dependence of thermal conductivity in supported graphene, J Chen and G Zhang and BW Li, NANOSCALE, 5, 532-536 (2013). (DOI: 10.1039/c2nr32949b) (abstract)
Reactive molecular dynamics simulations of the initial stage of brown coal oxidation at high temperatures, GC Yan and ZQ Zhang and KF Yan, MOLECULAR PHYSICS, 111, 147-156 (2013). (DOI: 10.1080/00268976.2012.708443) (abstract)
Construction and application of multi-element EAM potential (Ni-Al-Re) in gamma/gamma ' Ni-based single crystal superalloys, JP Du and CY Wang and T Yu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 015007 (2013). (DOI: 10.1088/0965-0393/21/1/015007) (abstract)
Slip in nanoscale shear flow: mechanisms of interfacial friction, X Yong and LT Zhang, MICROFLUIDICS AND NANOFLUIDICS, 14, 299-308 (2013). (DOI: 10.1007/s10404-012-1048-x) (abstract)
Grain Boundary Motion under Dynamic Loading: Mechanism and Large-Scale Molecular Dynamics Simulations, C Brandl and TC Germann and AG Perez- Bergquist and EK Cerreta, MATERIALS RESEARCH LETTERS, 1, 220-227 (2013). (DOI: 10.1080/21663831.2013.830993) (abstract)
Local Topology vs. Atomic-Level Stresses as a Measure of Disorder: Correlating Structural Indicators for Metallic Glasses, YQ Cheng and J Ding and E Ma, MATERIALS RESEARCH LETTERS, 1, 3-12 (2013). (DOI: 10.1080/21663831.2012.722759) (abstract)
SIMILARITIES OF THE COLLECTIVE INTERFACIAL DYNAMICS OF GRAIN BOUNDARIES AND NANOPARTICLES TO GLASS-FORMING LIQUIDS, H Zhang and JF Douglas, LIQUID POLYMORPHISM, 152, 519-567 (2013). (abstract)
LIQUID-LIQUID PHASE TRANSITION IN SUPERCOOLED SILICON, VV Vasisht and S Sastry, LIQUID POLYMORPHISM, 152, 463-517 (2013). (abstract)
Probing Conformational Changes of Ubiquitin by Host-Guest Chemistry Using Electrospray Ionization Mass Spectrometry, JW Lee and SW Heo and SJC Lee and JY Ko and H Kim and HI Kim, JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 24, 21-29 (2013). (DOI: 10.1007/s13361-012-0496-6) (abstract)
A molecular simulation study of Pt stability on oxidized carbon nanoparticles, S Ban and K Malek and C Huang, JOURNAL OF POWER SOURCES, 221, 21-27 (2013). (DOI: 10.1016/j.jpowsour.2012.08.014) (abstract)
Interatomic potentials for simulation of He bubble formation in W, N Juslin and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 432, 61-66 (2013). (DOI: 10.1016/j.jnucmat.2012.07.023) (abstract)
Design principles for microporous organic solids from predictive computational screening, LJ Abbott and NB McKeown and CM Colina, JOURNAL OF MATERIALS CHEMISTRY A, 1, 11950-11960 (2013). (DOI: 10.1039/c3ta12442h) (abstract)
The role of non-stoichiometric defects in radiation damage evolution of SrTiO3, J Won and LJ Vernon and A Karakuscu and RM Dickerson and M Cologna and R Raj and YQ Wang and SJ Yoo and SH Lee and A Misra and BP Uberuaga, JOURNAL OF MATERIALS CHEMISTRY A, 1, 9235-9245 (2013). (DOI: 10.1039/c3ta11046j) (abstract)
Optimized thermoelectric performance of Bi2Te3 nanowires, HY Lv and HJ Liu and J Shi and XF Tang and C Uher, JOURNAL OF MATERIALS CHEMISTRY A, 1, 6831-6838 (2013). (DOI: 10.1039/c3ta10804j) (abstract)
Defect-activated self-assembly of multilayered graphene paper: a mechanically robust architecture with high strength, LQ Xu and N Wei and XM Xu and ZY Fan and YP Zheng, JOURNAL OF MATERIALS CHEMISTRY A, 1, 2002-2010 (2013). (DOI: 10.1039/c2ta00176d) (abstract)
Hybrid Approach for Highly Coarse-Grained Lipid Bilayer Models, A Srivastava and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 750-765 (2013). (DOI: 10.1021/ct300751h) (abstract)
MOLECULAR DYNAMICS/XFEM COUPLING BY A THREE-DIMENSIONAL EXTENDED BRIDGING DOMAIN WITH APPLICATIONS TO DYNAMIC BRITTLE FRACTURE, H Talebi and M Silani and SPA Bordas and P Kerfriden and T Rabczuk, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 11, 527-541 (2013). (DOI: 10.1615/IntJMultCompEng.2013005838) (abstract)
BUCKLING PROPERTIES OF PRE-STRESSED MULTI-WALLED CARBON NANOTUBES, MD Ma and LM Shen and LF Wang and QS Zheng, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 11, 17-26 (2013). (DOI: 10.1615/IntJMultCompEng.2012003185) (abstract)
IMPACT-INDUCED BENDING RESPONSE OF SINGLE CRYSTAL AND FIVE-FOLD TWINNED NANOWIRES, S Jiang and Z Chen and HW Zhang and YG Zheng and H Li, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 11, 1-16 (2013). (abstract)
Physical properties of mixed bilayers containing lamellar and nonlamellar lipids: insights from coarse-grain molecular dynamics simulations, M Orsi and JW Essex, FARADAY DISCUSSIONS, 161, 249-272 (2013). (DOI: 10.1039/c2fd20110k) (abstract)
Low-density liquid water is the mother of ice: on the relation between mesostructure, thermodynamics and ice crystallization in solutions, G Bullock and V Molinero, FARADAY DISCUSSIONS, 167, 371-388 (2013). (DOI: 10.1039/c3fd00085k) (abstract)
General discussion, Professor Molinero and Professor Tanaka and Professor Chandler and Dr Limmer and Professor Wynne and Professor Angell and Dr Soper and Dr Palmer and Professor Mallamace and Professor Caupin and Professor Evans and Professor Anisimov and Professor Meuwly and Professor Barrat and Professor Ben-Amotz and Professor Wang and Wexler, FARADAY DISCUSSIONS, 167, 109-143 (2013). (DOI: 10.1039/c3fd90036c) (abstract)
Atomistic simulation of the mechanical behaviors of co-continuous Cu/SiC nanocomposites, ZY Yang and ZX Lu, COMPOSITES PART B-ENGINEERING, 44, 453-457 (2013). (DOI: 10.1016/j.compositesb.2012.04.010) (abstract)
Static and dynamic properties of grafted ring polymer: Molecular dynamics simulation, SZ He and H Merlitz and CF Su and CX Wu, CHINESE PHYSICS B, 22, 016101 (2013). (DOI: 10.1088/1674-1056/22/1/016101) (abstract)
Reducing the thermal conductivity of silicon by nanostructure patterning, YW Wen and HJ Liu and L Pan and XJ Tan and HY Lv and J Shi and XF Tang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 110, 93-98 (2013). (DOI: 10.1007/s00339-012-7417-1) (abstract)
Atomistic characterization of a modeled binary ordered alloy solid- liquid interface, XQ Zheng and Y Yang and DY Sun, ACTA PHYSICA SINICA, 62, 017101 (2013). (DOI: 10.7498/aps.62.017101) (abstract)
Disentanglement of Linear Polymer Chains Toward Unentangled Crystals, CF Luo and JU Sommer, ACS MACRO LETTERS, 2, 31-34 (2013). (DOI: 10.1021/mz300552x) (abstract)
Translocation of polyarginines and conjugated nanoparticles across asymmetric membranes, ZL Li and HM Ding and YQ Ma, SOFT MATTER, 9, 1281-1286 (2013). (DOI: 10.1039/c2sm26519b) (abstract)
Liquid flow-induced energy harvesting in carbon nanotubes: a molecular dynamics study, BX Xu and X Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 1164-1168 (2013). (DOI: 10.1039/c2cp42204b) (abstract)
A model-integrated computing approach to nanomaterials simulation, CR Iacovella and G Varga and J Sallai and S Mukherjee and A Ledeczi and PT Cummings, THEORETICAL CHEMISTRY ACCOUNTS, 132, 1315 (2013). (DOI: 10.1007/s00214-012-1315-7) (abstract)
The mechanical behavior and deformation of bicrystalline nanowires, GJ Tucker and ZH Aitken and JR Greer and CR Weinberger, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 015004 (2013). (DOI: 10.1088/0965-0393/21/1/015004) (abstract)
Effect of grain boundary structure on plastic deformation during shock compression using molecular dynamics, SJ Fensin and SM Valone and EK Cerreta and JP Escobedo-Diaz and GT Gray and K Kang and J Wang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 015011 (2013). (DOI: 10.1088/0965-0393/21/1/015011) (abstract)
Soliton-like thermophoresis of graphene wrinkles, YF Guo and WL Guo, NANOSCALE, 5, 318-323 (2013). (DOI: 10.1039/c2nr32580b) (abstract)
Pressure Dependence of Fusion Entropy and Fusion Volume of Six Metals, QL Cao and PP Wang and DH Huang and Q Li and FH Wang and LG Cai, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 58, 64-70 (2013). (DOI: 10.1021/je3008638) (abstract)
Phase separation and crystallization of binary nanoparticles induced by polymer brushes, D Zhang and YW Jiang and XH Wen and LX Zhang, SOFT MATTER, 9, 1789-1797 (2013). (DOI: 10.1039/c2sm27123k) (abstract)
A Computational Study of the Interfacial Structure and Capacitance of Graphene in BMIMPF6 Ionic Liquid, E Paek and AJ Pak and GS Hwang, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 160, A1-A10 (2013). (DOI: 10.1149/2.019301jes) (abstract)
Concurrent atomistic and continuum simulation of strontium titanate, SF Yang and LM Xiong and Q Deng and YP Chen, ACTA MATERIALIA, 61, 89-102 (2013). (DOI: 10.1016/j.actamat.2012.09.032) (abstract)
Interference Effects in Nanocrystalline Systems, A Leonardi and M Leoni and P Scardi, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 44A, 39-44 (2013). (DOI: 10.1007/s11661-012-1428-6) (abstract)
Molecular dynamics simulation of tensile behavior of diffusion bonded Ni/Al nanowires, ZJ Hu and JJ Zhang and YD Yan and JC Yan and T Sun, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 27, 43-46 (2013). (DOI: 10.1007/s12206-012-1231-8) (abstract)
How graphene crumples are stabilized?, C Chang and ZG Song and J Lin and ZP Xu, RSC ADVANCES, 3, 2720-2726 (2013). (DOI: 10.1039/c2ra21563b) (abstract)
A Case Study of Truncated Electrostatics for Simulation of Polyelectrolyte Brushes on GPU Accelerators, TD Nguyen and JMY Carrillo and AV Dobrynin and WM Brown, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 73-83 (2013). (DOI: 10.1021/ct300718x) (abstract)
Effect of grain boundary sliding on the toughness of ultrafine grain structure steel: A molecular dynamics simulation study, HX Xie and B Liu and FX Yin and T Yu, CHINESE PHYSICS B, 22, 010204 (2013). (DOI: 10.1088/1674-1056/22/1/010204) (abstract)
A molecular dynamics study of poly(N-isopropylacrylamide) endgrafted on a model cylindrical pore surface, M Alaghemandi and E Spohr, RSC ADVANCES, 3, 3638-3647 (2013). (DOI: 10.1039/c3ra22266g) (abstract)
Functionalization of molecular glasses: effect on the glass transition temperature, A Plante and S Palato and O Lebel and A Soldera, JOURNAL OF MATERIALS CHEMISTRY C, 1, 1037-1042 (2013). (DOI: 10.1039/c2tc00467d) (abstract)
Vibrational Coupling and Kapitza Resistance at a Solid-Liquid Interface, S Ge and M Chen, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 34, 64-77 (2013). (DOI: 10.1007/s10765-012-1362-2) (abstract)
Atomistic simulation of temperature dependent thermal transport across nanoconfined liquid, AKMM Morshed and TC Paul and JA Khan, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 47, 246-251 (2013). (DOI: 10.1016/j.physe.2012.10.036) (abstract)
Growth of single-walled gold nanotubes confined in carbon nanotubes, studied by molecular dynamics simulations, Y Han and T Hu and JM Dong, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 47, 122-127 (2013). (DOI: 10.1016/j.physe.2012.10.025) (abstract)
Filling a nanoporous substrate by dewetting of thin films, D Schebarchov and B Lefevre and WRC Somerville and SC Hendy, NANOSCALE, 5, 1949-1954 (2013). (DOI: 10.1039/c3nr32649g) (abstract)
Dynamic templating: a large area processing route for the assembly of periodic arrays of sub-micrometer and nanoscale structures, P Farzinpour and A Sundar and KD Gilroy and ZE Eskin and RA Hughes and S Neretina, NANOSCALE, 5, 1929-1938 (2013). (DOI: 10.1039/c3nr33992k) (abstract)
Nanocasting of hierarchical nanostructured porous carbon in molecular dynamics simulation, K Chae and YF Shi and LP Huang, JOURNAL OF MATERIALS CHEMISTRY A, 1, 3886-3894 (2013). (DOI: 10.1039/c2ta00777k) (abstract)
Effects of backbone rigidity on the local structure and dynamics in polymer melts and glasses, R Kumar and M Goswami and BG Sumpter and VN Novikov and AP Sokolov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 4604-4609 (2013). (DOI: 10.1039/c3cp43737j) (abstract)
Statistical mechanics as guidance for particle-based computational methods, IG Tejada and R Jimenez, ENGINEERING COMPUTATIONS, 30, 301-316 (2013). (DOI: 10.1108/02644401311304908) (abstract)
Anomalous diffusion in polymer monolayers, AN Semenov and H Meyer, SOFT MATTER, 9, 4249-4272 (2013). (DOI: 10.1039/c3sm27839e) (abstract)
Investigation of the nanomechanical properties of beta-Si3N4 nanowires under three-point bending via molecular dynamics simulation, XF Lu and HJ Wang and M Chen and L Fan and C Wang and SH Jia, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 6175-6178 (2013). (DOI: 10.1039/c3cp50372k) (abstract)
ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures, ZQ Zhang and KF Yan and JL Zhang, RSC ADVANCES, 3, 6401-6407 (2013). (DOI: 10.1039/c3ra22902e) (abstract)
Atomistic simulations of highly conductive molecular transport junctions under realistic conditions, WR French and CR Iacovella and I Rungger and AM Souza and S Sanvito and PT Cummings, NANOSCALE, 5, 3654-3659 (2013). (DOI: 10.1039/c3nr00459g) (abstract)
Self-assembly of spherical Janus particles in electrolytes, MM Moghani and B Khomami, SOFT MATTER, 9, 4815-4821 (2013). (DOI: 10.1039/c3sm27345h) (abstract)
Probing micro-solvation in "numbers": the case of neutral dipeptides in water, PG Takis and KD Papavasileiou and LD Peristeras and VS Melissas and AN Troganis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 7354-7362 (2013). (DOI: 10.1039/c3cp44606a) (abstract)
Self-assembly in casting solutions of block copolymer membranes, DS Marques and U Vainio and NM Chaparro and VM Calo and AR Bezahd and JW Pitera and KV Peinemann and SP Nunes, SOFT MATTER, 9, 5557-5564 (2013). (DOI: 10.1039/c3sm27475f) (abstract)
Grain boundaries orientation effects on tensile mechanics of polycrystalline graphene, YI Jhon and PS Chung and R Smith and KS Min and GY Yeom and MS Jhon, RSC ADVANCES, 3, 9897-9903 (2013). (DOI: 10.1039/c3ra41476k) (abstract)
Molecular Dynamics Simulations of SOC-Dependent Elasticity of LixMn2O4 Spinels in Li-Ion Batteries, S Lee and J Park and AM Sastry and W Lu, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 160, A968-A972 (2013). (DOI: 10.1149/2.147306jes) (abstract)
A COARSE-GRAINED ATOMISTIC METHOD FOR 3D DYNAMIC FRACTURE SIMULATION, Q Deng and YP Chen, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 11, 227-237 (2013). (DOI: 10.1615/IntJMultCompEng.2013005442) (abstract)
Diffusivities, viscosities, and conductivities of solvent-free ionically grafted nanoparticles, BB Hong and AZ Panagiotopoulos, SOFT MATTER, 9, 6091-6102 (2013). (DOI: 10.1039/c3sm50832c) (abstract)
Screening metal-organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology, MV Parkes and CL Staiger and JJ Perry and MD Allendorf and JA Greathouse, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 9093-9106 (2013). (DOI: 10.1039/c3cp50774b) (abstract)
Numerical modeling of force and contact networks in fragmented sea ice, A Herman, ANNALS OF GLACIOLOGY, 54, 114-120 (2013). (DOI: 10.3189/2013AoG62A055) (abstract)
Study on the mechanical properties of carbon nanocones using molecular dynamics simulation, ML Li and F Lin and Y Chen, ACTA PHYSICA SINICA, 62, 016102 (2013). (DOI: 10.7498/aps.62.016102) (abstract)
Chirality inversions in self-assembly of fibrillar superstructures: a computational study, M Gruziel and W Dzwolak and P Szymczak, SOFT MATTER, 9, 8005-8013 (2013). (DOI: 10.1039/c3sm27961h) (abstract)
Enhanced oil droplet detachment from solid surfaces in charged nanoparticle suspensions, FC Wang and HA Wu, SOFT MATTER, 9, 7974-7980 (2013). (DOI: 10.1039/c3sm51425k) (abstract)
Multiscale modelling and numerical simulation of rechargeable lithium ion batteries: concepts, methods and challenges, AA Franco, RSC ADVANCES, 3, 13027-13058 (2013). (DOI: 10.1039/c3ra23502e) (abstract)
Numerical investigation into the nanostructure and mechanical properties of amorphous SiBCN ceramics, NB Liao and W Xue and HM Zhou and M Zhang, RSC ADVANCES, 3, 14458-14465 (2013). (DOI: 10.1039/c3ra40355f) (abstract)
Determination of performance characteristics of scientific applications on IBM Blue Gene/Q, C Evangelinos and RE Walkup and V Sachdeva and KE Jordan and H Gahvari and IH Chung and MP Perrone and L Lu and LK Liu and K Magerlein, IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 57, 9 (2013). (DOI: 10.1147/JRD.2012.2229901) (abstract)
Collapsing nanoparticle-laden nanotubes, JA Napoli and A Saric and A Cacciuto, SOFT MATTER, 9, 8881-8886 (2013). (DOI: 10.1039/c3sm51495a) (abstract)
HASH-BASED ALGORITHMS FOR DISCRETIZED DATA, RN Robey and D Nicholaeff and RW Robey, SIAM JOURNAL ON SCIENTIFIC COMPUTING, 35, C346-C368 (2013). (DOI: 10.1137/120873686) (abstract)
Assembling colloidal clusters using crystalline templates and reprogrammable DNA interactions, JT McGinley and I Jenkins and T Sinno and JC Crocker, SOFT MATTER, 9, 9119-9128 (2013). (DOI: 10.1039/c3sm50950h) (abstract)
Reactive Potentials for Advanced Atomistic Simulations, T Liang and YK Shin and YT Cheng and DE Yilmaz and KG Vishnu and O Verners and CY Zou and SR Phillpot and SB Sinnott and ACT van Duin, ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 43, 43, 109-129 (2013). (DOI: 10.1146/annurev- matsci-071312-121610 matsci-071312-121610) (abstract)
The effect of oxygen vacancies on water wettability of a ZnO surface, H Hu and HF Ji and Y Sun, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 16557-16565 (2013). (DOI: 10.1039/c3cp51848e) (abstract)
Insights into CO2/N-2 separation through nanoporous graphene from molecular dynamics, HJ Liu and S Dai and DE Jiang, NANOSCALE, 5, 9984-9987 (2013). (DOI: 10.1039/c3nr02852f) (abstract)
Nano-pipette directed transport of nanotube transmembrane channels and hybrid vesicles, M Dutt and O Kuksenok and AC Balazs, NANOSCALE, 5, 9773-9784 (2013). (DOI: 10.1039/c3nr33991b) (abstract)
Self-assembly on a cylinder: a model system for understanding the constraint of commensurability, DA Wood and CD Santangelo and AD Dinsmore, SOFT MATTER, 9, 10016-10024 (2013). (DOI: 10.1039/c3sm51735g) (abstract)
Shear-thinning and isotropic-lamellar-columnar transition in a model for living polymers, KR Prathyusha and AP Deshpande and M Laradji and PBS Kumar, SOFT MATTER, 9, 9983-9990 (2013). (DOI: 10.1039/c3sm51715b) (abstract)
Simulations of shear-induced morphological transitions in block copolymers, A Nikoubashman and RA Register and AZ Panagiotopoulos, SOFT MATTER, 9, 9960-9971 (2013). (DOI: 10.1039/c3sm51759d) (abstract)
Rotational motion of a single water molecule in a buckyball, AB Farimani and YB Wu and NR Aluru, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 17993-18000 (2013). (DOI: 10.1039/c3cp53277a) (abstract)
New insights into the dynamics and morphology of P3HT:PCBM active layers in bulk heterojunctions, JMY Carrillo and R Kumar and M Goswami and BG Sumpter and WM Brown, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 17873-17882 (2013). (DOI: 10.1039/c3cp53271b) (abstract)
Formation of single-walled bimetallic coinage alloy nanotubes in confined carbon nanotubes: molecular dynamics simulations, Y Han and J Zhou and JM Dong and K Yoshiyuki, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 17171-17178 (2013). (DOI: 10.1039/c3cp52847b) (abstract)
Microstructure and intercalation dynamics of polymer chains in layered sheets, YY Gao and J Liu and JX Shen and DP Cao and LQ Zhang, RSC ADVANCES, 3, 21655-21665 (2013). (DOI: 10.1039/c3ra43863e) (abstract)
Novel ionic lubricants for amorphous carbon surfaces: molecular modeling of the structure and friction, ACF Mendonca and YD Fomin and P Malfreyt and AAH Padua, SOFT MATTER, 9, 10606-10616 (2013). (DOI: 10.1039/c3sm51689j) (abstract)
Strain effects on oxygen transport in tetragonal zirconium dioxide, XM Bai and YF Zhang and MR Tonks, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 19438-19449 (2013). (DOI: 10.1039/c3cp53562b) (abstract)
Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes, E Perim and PAS Autreto and R Paupitz and DS Galvao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 19147-19150 (2013). (DOI: 10.1039/c3cp52701h) (abstract)
Change in morphology of fuel cell membranes under shearing, N Metatla and S Palato and A Soldera, SOFT MATTER, 9, 11093-11097 (2013). (DOI: 10.1039/c3sm52247d) (abstract)
Simulated swelling during low-temperature N-2 adsorption in polymers of intrinsic microporosity, KE Hart and JM Springmeier and NB McKeown and CM Colina, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 20161-20169 (2013). (DOI: 10.1039/c3cp53402b) (abstract)
Relative contributions of quantum and double layer capacitance to the supercapacitor performance of carbon nanotubes in an ionic liquid, AJ Pak and E Paekw and GS Hwang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 19741-19747 (2013). (DOI: 10.1039/c3cp52590b) (abstract)
Structure, properties and formation of PuCrO3 and PuAlO3 of relevance to doped nuclear fuels, ML Fullarton and MJ Qin and M Robinson and NA Marks and DJM King and EY Kuo and GR Lumpkin and SC Middleburgh, JOURNAL OF MATERIALS CHEMISTRY A, 1, 14633-14640 (2013). (DOI: 10.1039/c3ta12782f) (abstract)
Common Force Field Thermodynamics of Cholesterol, F Giangreco and E Yamamoto and Y Hirano and M Hodoscek and V Knecht and M di Giosia and M Calvaresi and F Zerbetto and K Yasuoka and T Narumi and M Yasui and S Hofinger, SCIENTIFIC WORLD JOURNAL, 207287 (2013). (DOI: 10.1155/2013/207287) (abstract)
Mechanics and molecular filtration performance of graphyne nanoweb membranes for selective water purification, SC Lin and MJ Buehler, NANOSCALE, 5, 11801-11807 (2013). (DOI: 10.1039/c3nr03241h) (abstract)
Rough contact is not always bad for interfacial energy coupling, JC Zhang and YC Wang and XW Wang, NANOSCALE, 5, 11598-11603 (2013). (DOI: 10.1039/c3nr03913g) (abstract)
Analysis of Pd-Ni Nanobelts Melting Process Using Molecular Dynamics Simulation, G Chen and P Zhang and HW Liu, JOURNAL OF NANOMATERIALS, 2013, 486527 (2013). (DOI: 10.1155/2013/486527) (abstract)
Probing the structure of PEGylated-lipid assemblies by coarse-grained molecular dynamics, W Shinoda and DE Discher and ML Klein and SM Loverde, SOFT MATTER, 9, 11549-11556 (2013). (DOI: 10.1039/c3sm52290c) (abstract)
Significant reduction of thermal conductivity in silicon nanowires by shell doping, YC Wang and BH Li and GF Xie, RSC ADVANCES, 3, 26074-26079 (2013). (DOI: 10.1039/c3ra45113e) (abstract)
Homogenous mixing of ionic liquids: molecular dynamics simulations, RS Payal and S Balasubramanian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 21077-21083 (2013). (DOI: 10.1039/c3cp53492h) (abstract)
Molecular Dynamics Simulation of Fracture Strength and Morphology of Defective Graphene, MC Wang and C Yan and D Galpaya and ZB Lai and L Ma and N Hu and Q Yuan and RX Bai and LM Zhou, JOURNAL OF NANO RESEARCH, 25, 181-187 (2013). (DOI: 10.4028/www.scientific.net/JNanoR.25.181) (abstract)
Exploring the behaviour of the hydrated excess proton at hydrophobic interfaces, R Kumar and C Knight and GA Voth, FARADAY DISCUSSIONS, 167, 263-278 (2013). (DOI: 10.1039/c3fd00087g) (abstract)
Development of Accurate Force Fields for the Simulation of Biomineralization, P Raiteri and R Demichelis and JD Gale, RESEARCH METHODS IN BIOMINERALIZATION SCIENCE, 532, 3-23 (2013). (DOI: 10.1016/B978-0-12-416617-2.00001-1) (abstract)
Computer simulation of liquid metals, DK Belashchenko, PHYSICS- USPEKHI, 56, 1176-1216 (2013). (DOI: 10.3367/UFNe.0183.201312b.1281) (abstract)
Computer Simulation of Self-Assembling Macromolecules, G Fiorin and ML Klein and R DeVane and W Shinoda, HIERARCHICAL MACROMOLECULAR STRUCTURES: 60 YEARS AFTER THE STAUDINGER NOBEL PRIZE II, 262, 93-107 (2013). (DOI: 10.1007/12_2013_262) (abstract)
UNCERTAINTY CLASSIFICATION AND VISUALIZATION OF MOLECULAR INTERFACES, A Knoll and MKY Chan and KC Lau and L Bin and J Greeley and L Curtiss and M Hereld and ME Papka, INTERNATIONAL JOURNAL FOR UNCERTAINTY QUANTIFICATION, 3, 157-169 (2013). (DOI: 10.1615/Int.J.UncertaintyQuantification.2012003950) (abstract)
Computing Transport in Materials, M. Pinto, V. G. R. Palla, A. Nandgaonkar, chapter 10 in Molecular Modeling for the Design of Novel Performance Chemicals and Materials, edited by Beena Rai, CRC Press 2012, ISBN: 978-1-4398-4078-8.
Developing Performance-Portable Molecular Dynamics Kernels in OpenCL, SJ Pennycook and SA Jarvis, 2012 SC COMPANION: HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SCC), 386-395 (2012). (DOI: 10.1109/SC.Companion.2012.58) (abstract)
Modeling the initial stage of crosslinked aromatic hydrocarbon polymer pyrolysis, T Desai and J Lawson and P Keblinski, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2012, VOL 2, 197-203 (2012). (abstract)
ANHARMONIC PHONON DISPERSION RELATIONS, GROUP VELOCITIES, AND BRANCH- DEPENDENT SPECIFIC HEAT CAPACITIES MEASURED DIRECTLY FROM MOLECULAR DYNAMICS SIMULATIONS AT FINITE TEMPERATURES, TS English and TW Kenny and JL Smoyer and CH Baker and NQ Le and JC Duda and PM Norris and PE Hopkins, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2012, VOL 1, 617-624 (2012). (abstract)
HEAT DISSIPATION MECHANISM AT SUPPORTED CNT-CNT JUNCTIONS, L Chen and S Kumar, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2012, VOL 1, 559-566 (2012). (abstract)
ATOMISTIC MECHANISMS OF ENHANCING ENERGY CONVERSION EFFICIENCY OF NANOSTRUCTURED THERMOELECTRICS, M Hu and XL Zhang and KP Giapis and D Poulikakos, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 4, PTS A AND B, 1695-1702 (2012). (abstract)
PHONON TRANSPORT IN CARBON NANOTUBE AEROGELS, L Hu and HB Chen and G Coloyan and AJH McGaughey, PROCEEDINGS OF THE ASME MICRO/NANOSCALE HEAT AND MASS TRANSFER INTERNATIONAL CONFERENCE, 2012, 555-558 (2012). (abstract)
MOLECULAR DYNAMICS MODELING OF THERMAL CONDUCTANCE AT ATOMICALLY CLEAN AND DISORDERED SILICON/ALUMINUM INTERFACES, WI Choi and K Kim and S Narurmanchi, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 10, PTS A AND B, 397-404 (2012). (abstract)
THERMAL TRANSPORT ACROSS CARBON NANOTUBE CONNECTED BY MOLECULAR LINKERS, J Liu and M Alhashme and RG Yang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 10, PTS A AND B, 395-396 (2012). (abstract)
THERMAL CONDUCTIVITY OF CRYSTALLINE NANOPOROUS SILICON USING MOLECULAR DYNAMICS SIMULATIONS, J Fang and L Pilon, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 10, PTS A AND B, 377-386 (2012). (abstract)
VIBRATIONAL CONTRIBUTION TO THERMAL CONDUCTIVITY OF SILICON NEAR SOLID- LIQUID TRANSITION, CH Baker and CP Wu and RN Salaway and LV Zhigilei and PM Norris, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 10, PTS A AND B, 351-355 (2012). (abstract)
ROLE OF EDGE CHIRALITY AND ISOTOPE DOPING IN THERMAL TRANSPORT AND THERMAL RECTIFICATION IN GRAPHENE NANORIBBONS, Y Wang and XL Ruan, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 10, PTS A AND B, 315-322 (2012). (abstract)
AFM-BASED NANOINDENTATION PROCESS: A COMPARATIVE STUDY, R Promyoo and H El-Mounayri and K Varahramyan, PROCEEDINGS OF THE ASME INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE, 2012, 869-878 (2012). (abstract)
MASSIVELY PARALLEL GRANULAR MEDIA MODELING OF ROBOT-TERRAIN INTERACTIONS, RM Mukherjee and R Houlihan, PROCEEDINGS OF THE ASME INTERNATIONAL DESIGN ENGINEERING TECHNICAL CONFERENCES AND COMPUTERS AND INFORMATION IN ENGINEERING CONFERENCE, VOL 6, 71-78 (2012). (abstract)
UNUSUAL SCALING OBSERVATIONS IN THE QUALITY FACTORS OF CANTILEVERED CARBON NANOTUBE RESONATORS, AK Vallabhaneni and JF Rhoads and XL Ruan and JY Murthy, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION 2010, VOL 11, 205-211 (2012). (abstract)
PHYSICAL MECHANISMS OF THERMAL TRANSPORT IN NANOFLUIDS, J Shelton and F Pyrtle, PROCEEDINGS OF THE ASME 9TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS AND MINICHANNELS 2011, VOL 2, 255-258 (2012). (abstract)
OSMOSIS AND SOLUTE SIZE: A MOLECULAR DYNAMICS STUDY, J Cannon and D Kim and S Maruyama and J Shiomi, PROCEEDINGS OF THE ASME 9TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS AND MINICHANNELS 2011, VOL 2, 245-+ (2012). (abstract)
Nanostructures Length Effect on Phase Transition Phenomena of Ultra- thin Liquid Film from a Nanostructured Surface: A Molecular Dynamics Study, AKMM Morshed and TC Paul and JA Khan, PROCEEDINGS OF THE ASME 9TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS AND MINICHANNELS 2011, VOL 2, 237-244 (2012). (abstract)
Molecular Dynamics Investigation on Temperature-dependent Thermal Expansion and Elastic Properties of Gallium Nitride Nanorods, H Yan and ZY Gan and S Liu, 2012 13TH INTERNATIONAL CONFERENCE ON ELECTRONIC PACKAGING TECHNOLOGY & HIGH DENSITY PACKAGING (ICEPT-HDP 2012), 1617-1619 (2012). (abstract)
MOLECULAR DYNAMICS OF CRACK PROPAGATION IN NICKEL AND NICKEL-ALUMINUM BIMETAL INTERFACE, Y Purohit and R Mohan, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION 2010, VOL 12, 7-16 (2012). (abstract)
Molecular Dynamics Study on Formation of Carbon Nanotube X-Shaped Junction by Heat Welding, XM Yang and DC Chen, MATERIALS PROCESSING TECHNOLOGY II, PTS 1-4, 538-541, 1460-1463 (2012). (DOI: 10.4028/www.scientific.net/AMR.538-541.1460) (abstract)
Ionic Liquids in Electrospray Propulsion Systems, BD Prince and BA Fritz and YH Chiu, IONIC LIQUIDS: SCIENCE AND APPLICATIONS, 1117, 27-+ (2012). (abstract)
Application Data Prefetching on the IBM Blue Gene/Q Supercomputer, IH Chung and C Kim and HF Wen and GJ Cong, 2012 INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC) (2012). (abstract)
Determination of the Minimum Depth of Cut in Nanometric Machining using Molecular Dynamics Simulation, A Oluwajobi and X Chen, ADVANCES IN ABRASIVE TECHNOLOGY XV, 565, 570-+ (2012). (DOI: 10.4028/www.scientific.net/AMR.565.570) (abstract)
Distributed Infrastructure for Multiscale Computing, SJ Zasada and M Mamonski and D Groen and J Borgdorff and I Saverchenko and T Piontek and K Kurowski and PV Coveney, 2012 IEEE/ACM 16TH INTERNATIONAL SYMPOSIUM ON DISTRIBUTED SIMULATION AND REAL TIME APPLICATIONS (DS-RT), 65-74 (2012). (DOI: 10.1109/DS-RT.2012.17) (abstract)
Molecular Dynamics Simulations of the Glass Transition Temperature of Amorphous Cellulose, XM Zhang and MA Tschopp and SQ Shi and J Cao, GREEN POWER, MATERIALS AND MANUFACTURING TECHNOLOGY AND APPLICATIONS II, 214, 7-+ (2012). (DOI: 10.4028/www.scientific.net/AMM.214.7) (abstract)
Elastic depinning transition for superconductor vortices, N Di Scala and E Olive and Y Lansac and Y Fily and JC Soret, 26TH INTERNATIONAL CONFERENCE ON LOW TEMPERATURE PHYSICS (LT26), PTS 1-5, 400, 022015 (2012). (DOI: 10.1088/1742-6596/400/2/022015) (abstract)
Investigating robustness of interatomic potentials with universal interface, B Jelinek and K Solanki and JF Peters and SD Felicelli, IUPAP C20 CONFERENCE ON COMPUTATIONAL PHYSICS (CCP 2011), 402, 012006 (2012). (DOI: 10.1088/1742-6596/402/1/012006) (abstract)
Collision of Polymer Nano Droplets: Molecular Dynamics Study, S Kim, PROCEEDINGS OF THE 25TH WORKSHOP ON COMPUTER SIMULATION STUDIES IN CONDENSED MATTER PHYSICS, 34, 66-69 (2012). (DOI: 10.1016/j.phpro.2012.05.011) (abstract)
High-Resolution Simulation of Turbulent Collision of Cloud Droplets, B Rosa and H Parishani and O Ayala and LP Wang and WW Grabowski, PARALLEL PROCESSING AND APPLIED MATHEMATICS, PT II, 7204, 401-410 (2012). (abstract)
Thermal conductivity and Kapitza resistance of diameter modulated SiC nanowires, a molecular dynamics study, K Termentzidis and T Barreteau and Y Ni and H Huedro and AL Delaye and X Zianni and Y Chalopin and P Chantrenne and S Volz, 6TH EUROPEAN THERMAL SCIENCES CONFERENCE (EUROTHERM 2012), 395, 012107 (2012). (DOI: 10.1088/1742-6596/395/1/012107) (abstract)
Calculation of inter-plane thermal resistance of few-layer graphene from equilibrium molecular dynamics simulations, Y Ni and Y Chalopin and S Volz, 6TH EUROPEAN THERMAL SCIENCES CONFERENCE (EUROTHERM 2012), 395, 012106 (2012). (DOI: 10.1088/1742-6596/395/1/012106) (abstract)
Solder Joint Grain Boundary Structure and Diffusivity via Molecular Dynamics Simulations, C Basaran and MS Sellers and AJ Schultz and DA Kofke and Y Lee, 2012 13TH IEEE INTERSOCIETY CONFERENCE ON THERMAL AND THERMOMECHANICAL PHENOMENA IN ELECTRONIC SYSTEMS (ITHERM), 514-517 (2012). (abstract)
Helicity Induced Thermal Conductivity Reduction in Superlattice Nanowires, V Varshney and AK Roy and J Lee and DS Dudis and BL Farmer, PHONONS 2012: XIV INTERNATIONAL CONFERENCE ON PHONON SCATTERING IN CONDENSED MATTER, 1506, 28-34 (2012). (DOI: 10.1063/1.4772520) (abstract)
Molecular Dynamics Simulation of Deposition and Growth of Cu Thin Film on Si Substrate, J Zhang and C Liu and YH Shu and J Fan, 28TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS 2012, VOLS. 1 AND 2, 1501, 919-925 (2012). (DOI: 10.1063/1.4769640) (abstract)
A Directional Rotational Relaxation Model for Nitrogen Using Molecular Dynamics Simulation, P Valentini and CL Zhang and TE Schwartzentruber, 28TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS 2012, VOLS. 1 AND 2, 1501, 519-526 (2012). (DOI: 10.1063/1.4769583) (abstract)
Comparison studies of large-scale conventional molecular dynamics simulation on parallel machines, YC Wang and CY Wu and IH Chung, 2012 IEEE 14TH INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING AND COMMUNICATIONS & 2012 IEEE 9TH INTERNATIONAL CONFERENCE ON EMBEDDED SOFTWARE AND SYSTEMS (HPCC-ICESS), 959-963 (2012). (DOI: 10.1109/HPCC.2012.139) (abstract)
Molecular dynamics simulation of the ablation process in ultrashort pulsed laser machining of polycrystalline diamond, ZQ Li and J Wang and Q Wu, ADVANCES IN MATERIALS PROCESSING X, 500, 351-356 (2012). (DOI: 10.4028/www.scientific.net/AMR.500.351) (abstract)
Grinding Surface Creation Simulation using Finite Element Method and Molecular Dynamics, X Chen and TT Opoz and A Oluwajobi, ADVANCES IN MATERIALS PROCESSING X, 500, 314-+ (2012). (DOI: 10.4028/www.scientific.net/AMR.500.314) (abstract)
Influence of geometry in nanometric cutting single-crystal copper via MD simulation, HW Zhao and L Zhang and P Zhang and CL Shi, ADVANCED DESIGN TECHNOLOGY, 421, 123-128 (2012). (DOI: 10.4028/www.scientific.net/AMR.421.123) (abstract)
Multiscale Modeling of Irradiation Induced Hardening in Iron Alloys, IN Mastorakos and HM Zbib and DS Li and MA Khaleel and X Sun, ACTINIDES AND NUCLEAR ENERGY MATERIALS, 1444, 43-48 (2012). (DOI: 10.1557/opl.2012.1424) (abstract)
Atomistic and Kinetic Simulations of Radiation Damage in Molybdenum, Z Insepov and J Rest and AM Yacout and B Ye and D Yun and AY Kuksin and GE Norman and VV Stegailov and AV Yanilkin, ACTINIDES AND NUCLEAR ENERGY MATERIALS, 1444, 15-21 (2012). (DOI: 10.1557/opl.2012.1478) (abstract)
A MECHANICAL ROUTE TO CARBON NANOSCROLLS, B Jayasena and S Subbiah and CD Reddy, 2012 12TH IEEE CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO) (2012). (abstract)
Pressure free sintering of silver nanoparticles to silver substrate using weakly binding ligands, R Durairaj and R Ashayer and HR Kotadia and N Haria and C Lorenz and O Mokhtari and SH Mannan, 2012 12TH IEEE CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO) (2012). (abstract)
A Fast Parallel Implementation of Molecular Dynamics with the Morse Potential on a Heterogeneous Petascale Supercomputer, Q Wu and CQ Yang and F Wang and JL Xue, 2012 IEEE 26TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM WORKSHOPS & PHD FORUM (IPDPSW), 140-149 (2012). (DOI: 10.1109/IPDPSW.2012.13) (abstract)
Multiband Tight-Binding Model for Strained and Bilayer Graphene from DFT Calculations, TB Boykin and M Luisier and N Kharche and X Jaing and SK Nayak and A Martini and G Klimeck, 2012 15TH INTERNATIONAL WORKSHOP ON COMPUTATIONAL ELECTRONICS (IWCE) (2012). (abstract)
An Evaluation of Molecular Dynamics Performance on the Hybrid Cray XK6 Supercomputer, WM Brown and TD Nguyen and M Fuentes-Cabrera and JD Fowlkes and PD Rack and M Berger and AS Bland, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE, ICCS 2012, 9, 186-195 (2012). (DOI: 10.1016/j.procs.2012.04.020) (abstract)
Atomistic simulation of clustering and annihilation of point defects in Molybdenum, A Yanilkin and Z Insepov and G Norman and J Rest and V Stegailov, DIFFUSION IN MATERIALS - DIMAT 2011, 323-325, 95-+ (2012). (DOI: 10.4028/www.scientific.net/DDF.323-325.95) (abstract)
Study of the reactive dynamics of nanometric metallic multilayers using molecular dynamics: the Al-Ni system, A Linde and O Politano and F Baras, DIFFUSION IN MATERIALS - DIMAT 2011, 323-325, 89-94 (2012). (DOI: 10.4028/www.scientific.net/DDF.323-325.89) (abstract)
Interatomic potential parameters for molecular dynamics simulations of RDX using a reactive force field: A validation study, M Warrier and P Pahari and S Chaturvedi, 23RD INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY (AIRAPT-23), 377, 012100 (2012). (DOI: 10.1088/1742-6596/377/1/012100) (abstract)
Fracture during high-velocity impact of copper plates: a molecular dynamics study, S Rawat and M Warrier and S Chaturvedi and VM Chavan, 23RD INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY (AIRAPT-23), 377, 012104 (2012). (DOI: 10.1088/1742-6596/377/1/012104) (abstract)
Excitation of characteristic modes of a crystal during solid fracture at high tensile pressure, S Rawat and M Warrier and D Raju and S Chaturvedi and VM Chavan, 23RD INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY (AIRAPT-23), 377, 012107 (2012). (DOI: 10.1088/1742-6596/377/1/012107) (abstract)
Phase Transitions of a Single Polyelectrolyte Chain in a Poor Solvent with Multivalent Counterions, A Varghese and S Vemparala and R Rajesh, SOLID STATE PHYSICS, PTS 1 AND 2, 1447, 129-130 (2012). (DOI: 10.1063/1.4709915) (abstract)
Reduction in Spall Threshold due to Non-Contact Impact: A Molecular Dynamics Study, S Rawat and M Warrier and S Chaturvedi and VM Chavan, SOLID STATE PHYSICS, PTS 1 AND 2, 1447, 123-+ (2012). (DOI: 10.1063/1.4709912) (abstract)
Optimization of the Kinetic Activation-Relaxation Technique, an off- lattice and self-learning kinetic Monte-Carlo method, JF Joly and LK Beland and P Brommer and F El-Mellouhi and N Mousseau, HIGH PERFORMANCE COMPUTING SYMPOSIUM 2011, 341, 012007 (2012). (DOI: 10.1088/1742-6596/341/1/012007) (abstract)
Designer materials for a secure future, NP Daphalapurkar and KT Ramesh, MICRO- AND NANOTECHNOLOGY SENSORS, SYSTEMS, AND APPLICATIONS IV, 8373, 83731Q (2012). (DOI: 10.1117/12.919780) (abstract)
Characterization of CO2 Flow Through Charged Carbon Nanotubes, D Mantzalis and N Asproulis and D Drikakis, 1ST EUROPEAN CONFERENCE ON GAS MICRO FLOWS (GASMEMS 2012), 362, 012019 (2012). (DOI: 10.1088/1742-6596/362/1/012019) (abstract)
Carbon Dioxide Transport in Carbon Nanopores, D Mantzalis and N Asproulis and D Drikakis, 1ST EUROPEAN CONFERENCE ON GAS MICRO FLOWS (GASMEMS 2012), 362, 012018 (2012). (DOI: 10.1088/1742-6596/362/1/012018) (abstract)
A Study on Nano-Cutting of Monocrystalline Silicon by Molecular Dynamics Simulation, ZW Zhu and MC Liu and XQ Zhou, MECHANICAL AND AEROSPACE ENGINEERING, PTS 1-7, 110-116, 5405-+ (2012). (DOI: 10.4028/www.scientific.net/AMM.110-116.5405) (abstract)
Buckling Behaviors of Imperfect Single-walled Carbon Nanotubes: A Molecular Dynamic Simulation, Y Li and ZY Guo and B Peng, MECHANICAL AND AEROSPACE ENGINEERING, PTS 1-7, 110-116, 3831-+ (2012). (DOI: 10.4028/www.scientific.net/AMM.110-116.3831) (abstract)
MOLECULAR DYNAMICS SIMULATION OF DYNAMIC RESPONSE OF BERYLLIUM, AP Thompson and JMD Lane and MP Desjarlais, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686522) (abstract)
ATOMISTIC SIMULATION OF LASER ABLATION OF GOLD: THE EFFECT OF ELECTRONIC PRESSURE, VV Stegailov and SV Starikov and GE Norman, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686424) (abstract)
SHOCK COMPRESSION OF DIAMOND: MOLECULAR DYNAMICS SIMULATIONS USING DIFFERENT INTERATOMIC POTENTIALS, R Perriot and Y Lin and VV Zhakhovsky and N Pineau and JH Los and JB Maillet and L Soulard and CT White and II Oleynik, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686489) (abstract)
EFFECT OF VACANCY DEFECTS ON THE TERAHERTZ SPECTRUM OF CRYSTALLINE PENTAERYTHRITOL TETRANITRATE, A Pereverzev and TD Sewell, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686492) (abstract)
SHOCK INDUCED PHASE TRANSITION IN DIAMOND, Y Lin and R Perriot and VV Zhakhovsky and X Gu and CT White and II Oleynik, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686488) (abstract)
SHOCK COMPRESSION OF HYDROCARBON POLYMER FOAM USING MOLECULAR DYNAMICS, JMD Lane and GS Grest and AP Thompson and KR Cochrane and MP Desjarlais and TR Mattsson, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686551) (abstract)
SHOCK LOADING AND RELEASE OF A SMALL ANGLE TILT GRAIN BOUNDARY IN CU, C Brandl and TC Germann, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686519) (abstract)
SIMULATIONS OF SHEAR MIXING OF BIDISPERSE COHESIVE PARTICLES WITH A LARGE SIZE RANGE, LR Aarons, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686567) (abstract)
Simulation Study of Cutting Forces, Stresses and Temperature during Nanometric Cutting of Single Crystal Silicon, S Goel and XC Luo and RL Reuben and WB Rashid and JN Sun, PRECISION MACHINING VI, 496, 223-228 (2012). (DOI: 10.4028/www.scientific.net/KEM.496.223) (abstract)
Single Point Diamond Turning of Single Crystal Silicon Carbide: Molecular Dynamic Simulation Study, S Goel and XC Luo and RL Reuben and WB Rashid and JN Sun, PRECISION MACHINING VI, 496, 150-155 (2012). (DOI: 10.4028/www.scientific.net/KEM.496.150) (abstract)
Study on the Nanoconfinement-induced Breaking of Helical Symmetry in Metal Nanowires, Y Wei and L Jiang and GK Yang and T Wang and Y Zhang, MATERIALS PROCESSING TECHNOLOGY, PTS 1-3, 418-420, 313-+ (2012). (DOI: 10.4028/www.scientific.net/AMR.418-420.313) (abstract)
GROWTH AND COLLAPSE OF NANOVOIDS IN TANTALUM MONOCRYSTALS LOADED AT HIGH STRAIN RATE, Y Tang and EM Bringa and BA Remington and MA Meyers, SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426 (2012). (DOI: 10.1063/1.3686508) (abstract)
Sediment erosion a numerical and experimental study, C Goniva and K Gruber and C Kloss, RIVER FLOW 2012, VOLS 1 AND 2, 415-422 (2012). (abstract)
PLATE SIZE-DEPENDENT STRUCTURED BEHAVIORS OF MAGNETO-RHEOLOGICAL FLUID SUSPENSIONS, YB Peng and J Li and R Ghanem, PROCEEDINGS OF THE TWELFTH INTERNATIONAL SYMPOSIUM ON STRUCTURAL ENGINEERING, VOLS I AND II, 336-341 (2012). (abstract)
MOLECULAR DYNAMICS SIMULATION RESULTS FOR BUCKLING OF DOUBLE-WALLED CARBON,NANOTUBES WITH SMALL ASPECT RATIOS, ANR Chowdhury and CM Wang, PROCEEDINGS OF THE IJSSD SYMPOSIUM 2012 ON PROGRESS IN STRUCTURAL STABILITY AND DYNAMICS, 123-132 (2012). (abstract)
THERMOMECHANICAL BEHAVIOR OF GAN NANOWIRES DURING TENSILE LOADING AND UNLOADING, K Jung and M Cho and M Zhou, PROCEEDINGS OF THE ASME MICRO/NANOSCALE HEAT AND MASS TRANSFER INTERNATIONAL CONFERENCE, 2012, 785-788 (2012). (abstract)
THE EFFECTS OF DIAMETER AND CHIRALITY IN THE THERMAL TRANSPORT IN FREE- STANDING AND SUPPORTED CARBON-NANOTUBES, B Qiu and Y Wang and Q Zhao and XL Ruan, PROCEEDINGS OF THE ASME MICRO/NANOSCALE HEAT AND MASS TRANSFER INTERNATIONAL CONFERENCE, 2012, 633-638 (2012). (abstract)
TWO-TEMPERATURE NON-EQUILIBRIUM MOLECULAR DYNAMICS SIMULATION OF THERMAL TRANSPORT ACROSS METAL-NONMETAL INTERFACES, Y Wang and XL Ruan, PROCEEDINGS OF THE ASME MICRO/NANOSCALE HEAT AND MASS TRANSFER INTERNATIONAL CONFERENCE, 2012, 327-334 (2012). (abstract)
MODELING OF COHESIVE ZONE AND CRACK GROWTH IN Ni-Al THIN-FILM USING MD- XFEM BASED APPROACH, G Singh and VK Sutrakar and DR Mahapatra, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION (IMECE 2010), VOL 9, 543-551 (2012). (abstract)
MULTISCALE THERMAL TRANSPORT ACROSS SOLID-SOLID INTERFACES, G Balasubramanian and R Kappiyoor and IK Puri, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION 2010, VOL 4, 209-213 (2012). (abstract)
LASER SHOCK INDUCED NANO-PATTERNING OF GRAPHENE, J Li and GJ Cheng and RJ Zhang and HQ Jiang, PROCEEDINGS OF THE ASME INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE, 2012, 545-551 (2012). (abstract)
Parallelization and Optimization of Molecular Dynamics Simulation on Many Integrated Core, Q Yin and RY Luo and P Guo, PROCEEDINGS OF THE 2012 EIGHTH INTERNATIONAL CONFERENCE ON COMPUTATIONAL INTELLIGENCE AND SECURITY (CIS 2012), 209-213 (2012). (DOI: 10.1109/CIS.2012.54) (abstract)
The Effect of the Variation of Velocity on the Molecular Dynamics Simulation of Nanomachining, AO Oluwajobi and X Chen, PROCEEDINGS OF THE 18TH INTERNATIONAL CONFERENCE ON AUTOMATION AND COMPUTING (ICAC 12), 238-243 (2012). (abstract)
Multi-Pass Nanometric Machining Simulation using the Molecular Dynamics (MD), A Oluwajobi and X Chen, PRECISION MACHINING VI, 496, 241-246 (2012). (DOI: 10.4028/www.scientific.net/KEM.496.241) (abstract)
Computer modeling of water and salt transport in RO membrane active layers, JW Pitera and YH Na and A Vora and G Dubois, NANOTECHNOLOGY 2012, VOL 3: BIO SENSORS, INSTRUMENTS, MEDICAL, ENVIRONMENT AND ENERGY, 691-694 (2012). (abstract)
CNT-polyamide nanocomposite membranes for gas and water, E Marand and A Surapathi and WF Chan and HY Chen and DL Chen and XH Shao and JK Johnson, NANOTECHNOLOGY 2012, VOL 3: BIO SENSORS, INSTRUMENTS, MEDICAL, ENVIRONMENT AND ENERGY, 684-686 (2012). (abstract)
Dynamic Crack Propagation in a Bi-Metallic Nanolayer, R Mohan and Y Purohit, NANOTECHNOLOGY 2012, VOL 2: ELECTRONICS, DEVICES, FABRICATION, MEMS, FLUIDICS AND COMPUTATIONAL, 661-664 (2012). (abstract)
Computer Modeling Of Star Polymer Molecules With Diblock Arms, W Swope, NANOTECHNOLOGY 2012, VOL 1: ADVANCED MATERIALS, CNTS, PARTICLES, FILMS AND COMPOSITES, 614-617 (2012). (abstract)
Change of the Electronic Conductivity of CNTs and Graphene Sheets Caused by Three-dimensional Strain Field, M Ohnishi and H Kawakami and Y Suzuki and K Suzuki and H Miura, NANOTECHNOLOGY 2012, VOL 1: ADVANCED MATERIALS, CNTS, PARTICLES, FILMS AND COMPOSITES, 260-263 (2012). (abstract)
IMPACT OF ATOMISTIC SIMULATIONS ON UNDERSTANDING GRAIN GROWTH, SM Foiles and EA Holm and DL Olmsted and GS Rohrer and AD Rollett, NANOMETALS - STATUS AND PERSPECTIVE, 15-29 (2012). (abstract)
DISLOCATIONS WITH EDGE COMPONENTS IN NANOCRYSTALLINE BCC METAL, GM Cheng and WW Jian and WZ Xu and YF Zhang and PC Millett and YT Zhu, NANOMETALS - STATUS AND PERSPECTIVE, 1-13 (2012). (abstract)
Energy Based Performance Tuning for Large Scale High Performance Computing Systems, JH Laros and KT Pedretti and SM Kelly and W Shu and CT Vaughan, HIGH PERFORMANCE COMPUTING SYMPOSIUM 2012 (HPC 2012), 44, 73-82 (2012). (abstract)
APPLICATION OF DESKTOP GRID TECHNOLOGY IN MATERIAL SCIENCE, O Gatsenko and O Baskova and B Bandalak and V Tatarenko and Y Gordienko, DISTRIBUTED COMPUTING AND GRID-TECHNOLOGIES IN SCIENCE AND EDUCATION, 123-129 (2012). (abstract)
Mechanical properties of hydrogen functionalized graphyne-a molecular dynamics investigation, YL Yang and ZY Fan and N Wei and YP Zheng, ADVANCED MANUFACTURING TECHNOLOGY, PTS 1-4, 472-475, 1813-+ (2012). (DOI: 10.4028/www.scientific.net/AMR.472-475.1813) (abstract)
Calculation of melting curve of aluminum under pressure through molecular dynamics simulations, JX Li and ZQ Han, ADVANCED DESIGN TECHNOLOGY, 421, 151-155 (2012). (DOI: 10.4028/www.scientific.net/AMR.421.151) (abstract)
Effect of chain length on nanoscratching of polystyrene A molecular dynamics study, JJ Zhang and K Du and FD Xu and T Sun and YJ Tang, 6TH INTERNATIONAL SYMPOSIUM ON ADVANCED OPTICAL MANUFACTURING AND TESTING TECHNOLOGIES: DESIGN, MANUFACTURING, AND TESTING OF SMART STRUCTURES, MICRO- AND NANO- OPTICAL DEVICES, AND SYSTEMS, 8418, 84180U (2012). (DOI: 10.1117/12.971202) (abstract)
Effect of Porosity on Mechanical Behaviour of Nanocrystalline Metals, A Bisht and K Albe and R Jayaganthan, 2012 INTERNATIONAL CONFERENCE ON EMERGING ELECTRONICS (ICEE) (2012). (abstract)
Alleviating Scalability Issues of Checkpointing Protocols, R Riesen and K Ferreira and D Da Silva and P Lemarinier and DA Patrick and PG Bridges, 2012 INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC) (2012). (abstract)
Molecular Dynamic Simulation Study of Stress Memorization in Si Dislocations, TM Shen and YT Tung and YY Cheng and DC Chiou and CY Chen and CC Wu and YM Sheu and HT Tsai and CM Huang and G Hsieh and G Tsai and S Fung and J Wu and CH Diaz, 2012 IEEE INTERNATIONAL ELECTRON DEVICES MEETING (IEDM) (2012). (abstract)
Influence of Pre-exsiting Surface Defects on the Vibrational Properties of Ag Nanowires, HF Zhan and YT Gu and PKDV Yarlagadda and C Yan, 2012 12TH IEEE CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO) (2012). (abstract)
THE EFFECT OF THE VARIATION OF TOOL END GEOMETRY ON MATERIAL REMOVAL MECHANISMS IN NANOMACHINING, A Oluwajobi and X Chen, 13TH INTERNATIONAL CONFERENCE ON TOOLS, 71-76 (2012). (abstract)
On the absolute thermodynamics of water from computer simulations: A comparison of first-principles molecular dynamics, reactive and empirical force fields, TA Pascal and D Scharf and Y Jung and TD Kuhne, JOURNAL OF CHEMICAL PHYSICS, 137, 244507 (2012). (DOI: 10.1063/1.4771974) (abstract)
Colloquium: Modeling the dynamics of multicellular systems: Application to tissue engineering, I Kosztin and G Vunjak-Novakovic and G Forgacs, REVIEWS OF MODERN PHYSICS, 84, 1791-1805 (2012). (DOI: 10.1103/RevModPhys.84.1791) (abstract)
Potential energy surface for graphene on graphene: Ab initio derivation, analytical description, and microscopic interpretation, M Reguzzoni and A Fasolino and E Molinari and MC Righi, PHYSICAL REVIEW B, 86, 245434 (2012). (DOI: 10.1103/PhysRevB.86.245434) (abstract)
Alcohol and Thiol Adsorption on (Oxy)hydroxide and Carbon Surfaces: Molecular Dynamics Simulation and Desorption Experiments, JA Greathouse and DB Hart and ME Ochs, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 26756-26764 (2012). (DOI: 10.1021/jp305275q) (abstract)
Liquid Dimethyl Carbonate: A Quantum Chemical and Molecular Dynamics Study, SK Reddy and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 14892-14902 (2012). (DOI: 10.1021/jp309374m) (abstract)
Consistent Temperature Coupling with Thermal Fluctuations of Smooth Particle Hydrodynamics and Molecular Dynamics, GC Ganzenmuller and S Hiermaier and MO Steinhauser, PLOS ONE, 7, e51989 (2012). (DOI: 10.1371/journal.pone.0051989) (abstract)
Effect of microstructural anisotropy on the fluid-particle drag force and the stability of the uniformly fluidized state, W Holloway and J Sun and S Sundaresan, JOURNAL OF FLUID MECHANICS, 713, 27-49 (2012). (DOI: 10.1017/jfm.2012.425) (abstract)
Random Block Copolymers: Structure, Dynamics, and Mechanical Properties in the Bulk and at Selective Substrates, B Steinmuller and M Muller and KR Hambrecht and D Bedrov, MACROMOLECULES, 45, 9841-9853 (2012). (DOI: 10.1021/ma302151z) (abstract)
Self-Assembly of Charged Surfactants: Full Comparison of Molecular Simulations and Scattering Experiments, A Jusufi and A Kohlmeyer and M Sztucki and T Narayanan and M Ballauff, LANGMUIR, 28, 17632-17641 (2012). (DOI: 10.1021/la304084a) (abstract)
Aggregation of rod-like polyelectrolyte chains in the presence of monovalent counterions, A Varghese and R Rajesh and S Vemparala, JOURNAL OF CHEMICAL PHYSICS, 137, 234901 (2012). (DOI: 10.1063/1.4771920) (abstract)
Molecular Dynamics Studies of Fluid/Oil Interfaces for Improved Oil Recovery Processes, LS de Lara and MF Michelon and CR Miranda, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 14667-14676 (2012). (DOI: 10.1021/jp310172j) (abstract)
Atomistic modeling of long-term evolution of twist boundaries under vacancy supersaturation, E Martinez and A Caro, PHYSICAL REVIEW B, 86, 214109 (2012). (DOI: 10.1103/PhysRevB.86.214109) (abstract)
Multiscale Simulation as a Framework for the Enhanced Design of Nanodiamond-Polyethylenimine-Based Gene Delivery, H Kim and H Bin Man and B Saha and AM Kopacz and OS Lee and GC Schatz and D Ho and WK Liu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 3791-3797 (2012). (DOI: 10.1021/jz301756e) (abstract)
Simulation of Forces between Humid Amorphous Silica Surfaces: A Comparison of Empirical Atomistic Force Fields, S Leroch and M Wendland, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 26247-26261 (2012). (DOI: 10.1021/jp302428b) (abstract)
Gas Diffusion, Energy Transport, and Thermal Accommodation in Single- Walled Carbon Nanotube Aerogels, SN Schiffres and KH Kim and L Hu and AJH McGaughey and MF Islam and JA Malen, ADVANCED FUNCTIONAL MATERIALS, 22, 5251-5258 (2012). (DOI: 10.1002/adfm.201201285) (abstract)
Fully Atomistic Simulations of the Response of Silica Nanoparticle Coatings to Alkane Solvents, BL Peters and JMD Lane and AE Ismail and GS Grest, LANGMUIR, 28, 17443-17449 (2012). (DOI: 10.1021/la3023166) (abstract)
Analytical bond-order potential for the Cd-Zn-Te ternary system, DK Ward and XW Zhou and BM Wong and FP Doty and JA Zimmerman, PHYSICAL REVIEW B, 86, 245203 (2012). (DOI: 10.1103/PhysRevB.86.245203) (abstract)
Assembling three-dimensional nanostructures on metal surfaces with a reversible vertical single-atom manipulation: A theoretical modeling, TX Yang and X Ye and L Huang and YQ Xie and SH Ke, APPLIED SURFACE SCIENCE, 263, 139-142 (2012). (DOI: 10.1016/j.apsusc.2012.09.016) (abstract)
Evaluating Mohr-Coulomb yield criterion for plastic flow in model metallic glasses, M Vargonen and LP Huang and YF Shi, JOURNAL OF NON- CRYSTALLINE SOLIDS, 358, 3488-3494 (2012). (DOI: 10.1016/j.jnoncrysol.2012.05.021) (abstract)
Molecular dynamics simulation of amorphous silica under uniaxial tension: From bulk to nanowire, FL Yuan and LP Huang, JOURNAL OF NON- CRYSTALLINE SOLIDS, 358, 3481-3487 (2012). (DOI: 10.1016/j.jnoncrysol.2012.05.045) (abstract)
The role of confinement on stress-driven grain boundary motion in nanocrystalline aluminum thin films, DS Gianola and D Farkas and M Gamarra and MR He, JOURNAL OF APPLIED PHYSICS, 112, 124313 (2012). (DOI: 10.1063/1.4770357) (abstract)
Multiscale reactive molecular dynamics, C Knight and GE Lindberg and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 137, 22A525 (2012). (DOI: 10.1063/1.4743958) (abstract)
Comparison of molecular dynamics methods and interatomic potentials for calculating the thermal conductivity of silicon, PC Howell, JOURNAL OF CHEMICAL PHYSICS, 137, 224111 (2012). (DOI: 10.1063/1.4767516) (abstract)
The elastic depinning transition of vortex lattices in two dimensions, N Di Scala and E Olive and Y Lansac and Y Fily and JC Soret, NEW JOURNAL OF PHYSICS, 14, 123027 (2012). (DOI: 10.1088/1367-2630/14/12/123027) (abstract)
Magnetic Anisotropy Effects on the Behavior of a Carbon Nanotube Functionalized by Magnetic Nanoparticles Under External Magnetic Fields, T Panczyk and M Drach and P Szabelski and A Jagusiak, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 26091-26101 (2012). (DOI: 10.1021/jp3101442) (abstract)
Insights into Microscopic Diffusion Processes at a Solid/Fluid Interface under Supercritical Conditions: A Study of the Aqueous Calcite (10(1)over-bar4) Surface, CY Lu and D Perez and DD Hickmott and AF Voter, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 25934-25942 (2012). (DOI: 10.1021/jp310391d) (abstract)
Porous Carbon Nanotube Membranes for Separation of H-2/CH4 and CO2/CH4 Mixtures, BJ Bucior and DL Chen and JC Liu and JK Johnson, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 25904-25910 (2012). (DOI: 10.1021/jp3098022) (abstract)
Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation, YK Shin and H Kwak and CY Zou and AV Vasenkov and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 12163-12174 (2012). (DOI: 10.1021/jp308507x) (abstract)
No-slip boundary conditions and forced flow in multiparticle collision dynamics, DS Bolintineanu and JB Lechman and SJ Plimpton and GS Grest, PHYSICAL REVIEW E, 86, 066703 (2012). (DOI: 10.1103/PhysRevE.86.066703) (abstract)
Coarse-Graining Approach to Infer Mesoscale Interaction Potentials from Atomistic Interactions for Aggregating Systems, S Markutsya and RO Fox and S Subramaniam, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 51, 16116-16134 (2012). (DOI: 10.1021/ie3013715) (abstract)
Confined fluid and the fluid-solid transition: Evidence from absolute free energy calculations, L Wan and CR Iacovella and TD Nguyen and H Docherty and PT Cummings, PHYSICAL REVIEW B, 86, 214105 (2012). (DOI: 10.1103/PhysRevB.86.214105) (abstract)
Dendritic Brushes under Good Solvent Conditions: A Simulation Study, LN Gergidis and A Kalogirou and C Vlahos, LANGMUIR, 28, 17176-17185 (2012). (DOI: 10.1021/la3039957) (abstract)
Nanoparticle Permeation Induces Water Penetration, Ion Transport, and Lipid Flip-Flop, B Song and HJ Yuan and SV Pham and CJ Jameson and S Murad, LANGMUIR, 28, 16989-17000 (2012). (DOI: 10.1021/la302879r) (abstract)
High precision electronic charge density determination for L1(0)-ordered gamma-TiAl by quantitative convergent beam electron diffraction, XH Sang and A Kulovits and GF Wang and J Wiezorek, PHILOSOPHICAL MAGAZINE, 92, 4408-4424 (2012). (DOI: 10.1080/14786435.2012.709324) (abstract)
Enhancing phonon transmission across a Si/Ge interface by atomic roughness: First-principles study with the Green's function method, ZT Tian and K Esfarjani and G Chen, PHYSICAL REVIEW B, 86, 235304 (2012). (DOI: 10.1103/PhysRevB.86.235304) (abstract)
Molecular Dynamics Simulation of the Flow Behavior of Water Through Nanopipes, H Rao and WH Yang and SM Wang and B Kong and WZ Liu and XX Li and XZ Yang, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 33, 2727-2733 (2012). (DOI: 10.7503/cjcu20120261) (abstract)
Step free energies at faceted solid-liquid interfaces from equilibrium molecular dynamics simulations, T Frolov and M Asta, JOURNAL OF CHEMICAL PHYSICS, 137, 214108 (2012). (DOI: 10.1063/1.4769381) (abstract)
Dynamics of nanoparticle adhesion, JMY Carrillo and AV Dobrynin, JOURNAL OF CHEMICAL PHYSICS, 137, 214902 (2012). (DOI: 10.1063/1.4769389) (abstract)
Molecular Dynamics Simulations of Alkylsilane Monolayers on Silica Nanoasperities: Impact of Surface Curvature on Monolayer Structure and Pathways for Energy Dissipation in Tribological Contacts, BW Ewers and JD Batteas, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 25165-25177 (2012). (DOI: 10.1021/jp303097v) (abstract)
Reactive Molecular Dynamics of the Initial Oxidation Stages of Ni(111) in Pure Water: Effect of an Applied Electric Field, O Assowe and O Politano and V Vignal and P Arnoux and B Diawara and O Verners and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 11796-11805 (2012). (DOI: 10.1021/jp306932a) (abstract)
Capillary wave propagation during the delamination of graphene by the precursor films in electro-elasto-capillarity, XY Zhu and QZ Yuan and YP Zhao, SCIENTIFIC REPORTS, 2, 927 (2012). (DOI: 10.1038/srep00927) (abstract)
Breakdown of the Schmid law in homogeneous and heterogeneous nucleation events of slip and twinning in magnesium, CD Barrett and H El Kadiri and MA Tschopp, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 60, 2084-2099 (2012). (DOI: 10.1016/j.jmps.2012.06.015) (abstract)
A molecular dynamics investigation on thermal conductivity of graphynes, YY Zhang and QX Pei and CM Wang, COMPUTATIONAL MATERIALS SCIENCE, 65, 406-410 (2012). (DOI: 10.1016/j.commatsci.2012.07.044) (abstract)
Molecular dynamics simulation of stress distribution and microstructure evolution ahead of a growing crack in single crystal nickel, WP Wu and ZZ Yao, THEORETICAL AND APPLIED FRACTURE MECHANICS, 62, 67-75 (2012). (DOI: 10.1016/j.tafmec.2013.01.008) (abstract)
Size-Dependent Deformation of Nanocrystalline Pt Nanopillars, XW Gu and CN Loynachan and ZX Wu and YW Zhang and DJ Srolovitz and JR Greer, NANO LETTERS, 12, 6385-6392 (2012). (DOI: 10.1021/nl3036993) (abstract)
Size effects in the elastic deformation behavior of metallic nanoparticles, P Armstrong and W Peukert, JOURNAL OF NANOPARTICLE RESEARCH, 14, 1288 (2012). (DOI: 10.1007/s11051-012-1288-4) (abstract)
Computationally Efficient Multiconfigurational Reactive Molecular Dynamics, T Yamashita and YX Peng and C Knight and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4863-4875 (2012). (DOI: 10.1021/ct3006437) (abstract)
The MD simulation of thermal properties of plutonium dioxide, MJ Wan and L Zhang and JG Du and DH Huang and LL Wang and G Jiang, PHYSICA B-CONDENSED MATTER, 407, 4595-4599 (2012). (DOI: 10.1016/j.physb.2012.08.010) (abstract)
Bead-spring models of entangled polymer melts: Comparison of hard-core and soft-core potentials, YR Sliozberg and TW Sirk and JK Brennan and JW Andzelm, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 50, 1694-1698 (2012). (DOI: 10.1002/polb.23175) (abstract)
Molecular dynamics simulation of heat transfer with effects of fluid- lattice interactions, QB Li and C Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 55, 8088-8092 (2012). (DOI: 10.1016/j.ijheatmasstransfer.2012.08.045) (abstract)
A diffusion and curvature dependent surface elastic model with application to stress analysis of anode in lithium ion battery, JL Zang and YP Zhao, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 61, 156-170 (2012). (DOI: 10.1016/j.ijengsci.2012.06.018) (abstract)
The force-field derivation and atomistic simulation of HMX- fluoropolymer mixture explosives, Y Long and YG Liu and FD Nie and J Chen, COLLOID AND POLYMER SCIENCE, 290, 1855-1866 (2012). (DOI: 10.1007/s00396-012-2705-z) (abstract)
Numerical Analysis of Ultrashort Pulse Laser-Induced Thermomechanical Response of Germanium Thin Films, Y Gan and JK Chen, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 16, 274-287 (2012). (DOI: 10.1080/15567265.2012.735350) (abstract)
Investigation on mechanical properties of silicon nitride composite reinforced by SiC nanoparticles, NB Liao and G Ma and M Zhang and W Xue, JOURNAL OF COMPOSITE MATERIALS, 46, 3321-3324 (2012). (DOI: 10.1177/0021998312440127) (abstract)
Effects of Surface Charge and Electric Field on the Interfacial Thermal Resistance at Liquid/Solid Interfaces, S Ge and M Chen, ACTA PHYSICO- CHIMICA SINICA, 28, 2939-2943 (2012). (DOI: 10.3866/PKU.WHXB201209042) (abstract)
Computational Modeling of Grain Boundaries in ZrB2: Implications for Lattice Thermal Conductivity, JW Lawson and MS Daw and TH Squire and CW Bauschlicher, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 95, 3971-3978 (2012). (DOI: 10.1111/jace.12037) (abstract)
Competition between attraction and diffusion in nanoscale non- equilibrium aggregation, BY Wang and L Deng and YT Wang, SCIENCE CHINA- PHYSICS MECHANICS & ASTRONOMY, 55, 2237-2243 (2012). (DOI: 10.1007/s11433-012-4949-5) (abstract)
Thermodynamic properties of gold-water nanofluids using molecular dynamics, G Puliti and S Paolucci and M Sen, JOURNAL OF NANOPARTICLE RESEARCH, 14, 1296 (2012). (DOI: 10.1007/s11051-012-1296-4) (abstract)
Diffusion of the vacancy defect leading to the formation of multi-shell structures in the nanowire and nanobridge, WJ Lee and CW Pao and YT Wang and WS Su and JG Chang, JOURNAL OF APPLIED PHYSICS, 112, 114301 (2012). (DOI: 10.1063/1.4766406) (abstract)
A study on phase transformation of monocrystalline silicon due to ultra-precision polishing by molecular dynamics simulation, L Zhang and HW Zhao and ZC Ma and H Huang and CL Shi and WS Zhang, AIP ADVANCES, 2, 042116 (2012). (DOI: 10.1063/1.4763462) (abstract)
Orientation- and microstructure-dependent deformation in metal nanowires under bending, WP Zhu and HT Wang and W Yang, ACTA MATERIALIA, 60, 7112-7122 (2012). (DOI: 10.1016/j.actamat.2012.09.018) (abstract)
Mechanism and dynamics of shrinking island grains in mazed bicrystal thin films of Au, T Radetic and C Ophus and DL Olmsted and M Asta and U Dahmen, ACTA MATERIALIA, 60, 7051-7063 (2012). (DOI: 10.1016/j.actamat.2012.09.012) (abstract)
Molecular dynamics simulations of organic photovoltaic materials: Investigating the formation of pi-stacked thiophene clusters in oligothiophene/fullerene blends, SY Reddy and VK Kuppa, SYNTHETIC METALS, 162, 2117-2124 (2012). (DOI: 10.1016/j.synthmet.2012.09.020) (abstract)
Determination of accommodation coefficients of a gas mixture in a nanochannel with molecular dynamics, SK Prabha and SP Sathian, MICROFLUIDICS AND NANOFLUIDICS, 13, 883-890 (2012). (DOI: 10.1007/s10404-012-1020-9) (abstract)
Molecular dynamics study of the mechanical characteristics of Ni/Cu bilayer using nanoindentation, M Imran and F Hussain and M Rashid and SA Ahmad, CHINESE PHYSICS B, 21, 126802 (2012). (DOI: 10.1088/1674-1056/21/12/126802) (abstract)
Development of a Tuned Interfacial Force Field Parameter Set for the Simulation of Protein Adsorption to Silica Glass, JA Snyder and T Abramyan and JA Yancey and AA Thyparambil and Y Wei and SJ Stuart and RA Latour, BIOINTERPHASES, 7, 56 (2012). (DOI: 10.1007/s13758-012-0056-4) (abstract)
A predictive multiscale computational framework for viscoelastic properties of linear polymers, Y Li and S Tang and BC Abberton and M Kroger and C Burkhart and B Jiang and GJ Papakonstantopoulos and M Poldneff and WK Liu, POLYMER, 53, 5935-5952 (2012). (DOI: 10.1016/j.polymer.2012.09.055) (abstract)
Simulation of Water Transport Through Functionalized Single-Walled Carbon Nanotubes (SWCNTs), ZE Hughes and CJ Shearer and J Shapter and JD Gale, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 24943-24953 (2012). (DOI: 10.1021/jp307679h) (abstract)
Hydrophobic Segregation, Phase Transitions and the Anomalous Thermodynamics of Water/Methanol Mixtures, TA Pascal and WA Goddard, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 13905-13912 (2012). (DOI: 10.1021/jp309693d) (abstract)
Nanoparticle effects on the water-oil interfacial tension, H Fan and A Striolo, PHYSICAL REVIEW E, 86, 051610 (2012). (DOI: 10.1103/PhysRevE.86.051610) (abstract)
Size effects on the wave propagation and deformation pattern in copper nanobars under symmetric longitudinal impact loading, S Jiang and Z Chen and Y Gan and SY Oloriegbe and TD Sewell and DL Thompson, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, 475305 (2012). (DOI: 10.1088/0022-3727/45/47/475305) (abstract)
Heat dissipation at a graphene-substrate interface, ZP Xu and MJ Buehler, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 475305 (2012). (DOI: 10.1088/0953-8984/24/47/475305) (abstract)
Low-temperature elastic anomalies in CaTiO3: dynamical characterization, R Placeres-Jimenez and LGV Goncalves and JP Rino and B Fraygola and WJ Nascimento and JA Eiras, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 475401 (2012). (DOI: 10.1088/0953-8984/24/47/475401) (abstract)
Static and dynamic properties of poly(3-hexylthiophene) films at liquid/vacuum interfaces, YY Yimer and M Tsige, JOURNAL OF CHEMICAL PHYSICS, 137, 204701 (2012). (DOI: 10.1063/1.4767395) (abstract)
Local order and dynamic properties of liquid AuxSi1-x alloys by molecular dynamics simulations, N Jakse and TLT Nguyen and A Pasturel, JOURNAL OF CHEMICAL PHYSICS, 137, 204504 (2012). (DOI: 10.1063/1.4767777) (abstract)
Microstructure of Single Chain Quaternary Ammonium Cations Intercalated into Montmorillonite: A Molecular Dynamics Study, Q Zhao and SE Burns, LANGMUIR, 28, 16393-16400 (2012). (DOI: 10.1021/la303422p) (abstract)
Brownian Dynamics Simulation of Comicellization of Amphiphilic Block Copolymers with Different Tail Lengths, MJ Hafezi and F Sharif, LANGMUIR, 28, 16243-16253 (2012). (DOI: 10.1021/la303686h) (abstract)
On the unzipping of multiwalled carbon nanotubes, RPB dos Santos and E Perim and PAS Autreto and G Brunetto and DS Galvao, NANOTECHNOLOGY, 23, 465702 (2012). (DOI: 10.1088/0957-4484/23/46/465702) (abstract)
Surface effects on the dual-mode vibration of < 1 1 0 > silver nanowires with different cross-sections, HF Zhan and YT Gu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, 465304 (2012). (DOI: 10.1088/0022-3727/45/46/465304) (abstract)
Hypervelocity Impact Effect of Molecules from Enceladus' Plume and Titan's Upper Atmosphere on NASA's Cassini Spectrometer from Reactive Dynamics Simulation, A Jaramillo-Botero and Q An and MJ Cheng and WA Goddard and LW Beegle and R Hodyss, PHYSICAL REVIEW LETTERS, 109, 213201 (2012). (DOI: 10.1103/PhysRevLett.109.213201) (abstract)
Shear-induced alignment and dynamics of elongated granular particles, T Borzsonyi and B Szabo and S Wegner and K Harth and J Torok and E Somfai and T Bien and R Stannarius, PHYSICAL REVIEW E, 86, 051304 (2012). (DOI: 10.1103/PhysRevE.86.051304) (abstract)
Simulation Study of Free-Energy Barriers in the Wetting Transition of an Oily Fluid on a Rough Surface with Reentrant Geometry, ES Savoy and FA Escobedo, LANGMUIR, 28, 16080-16090 (2012). (DOI: 10.1021/la303407r) (abstract)
Morphology and in-plane thermal conductivity of hybrid graphene sheets, B Liu and CD Reddy and JW Jiang and JA Baimova and SV Dmitriev and AA Nazarov and K Zhou, APPLIED PHYSICS LETTERS, 101, 211909 (2012). (DOI: 10.1063/1.4767388) (abstract)
Windowed Carbon Nanotubes for Efficient CO2 Removal from Natural Gas, HJ Liu and VR Cooper and S Dai and DE Jiang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 3343-3347 (2012). (DOI: 10.1021/jz301576s) (abstract)
A Combined Experimental-Computational Study on the Effect of Topology on Carbon Dioxide Adsorption in Zeolitic Imidazolate Frameworks, W Morris and N He and KG Ray and P Klonowski and H Furukawa and IN Daniels and YA Houndonougbo and M Asta and OM Yaghi and BB Laird, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 24084-24090 (2012). (DOI: 10.1021/jp307170a) (abstract)
MesoBioNano exploreruA universal program for multiscale computer simulations of complex molecular structure and dynamics, IA Solov'yov and AV Yakubovich and PV Nikolaev and I Volkovets and AV Solov'yov, JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 2412-2439 (2012). (DOI: 10.1002/jcc.23086) (abstract)
Growth and properties of Cu thin film deposited on Si(001) substrate: A molecular dynamics simulation study, J Zhang and C Liu and YH Shu and J Fan, APPLIED SURFACE SCIENCE, 261, 690-696 (2012). (DOI: 10.1016/j.apsusc.2012.08.082) (abstract)
Investigation of adsorption of polymers on metallic nanowires: A molecular dynamics study, K Mirabbaszadeh and E Zaminpayma, APPLIED SURFACE SCIENCE, 261, 242-246 (2012). (DOI: 10.1016/j.apsusc.2012.07.152) (abstract)
Two-Dimensional Superlattice: Modulation of Band Gaps in Graphene-Based Monolayer Carbon Superlattices, XG Luo and LM Liu and ZP Hu and WH Wang and WX Song and FF Li and SJ Zhao and H Liu and HT Wang and YJ Tian, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 3373-3378 (2012). (DOI: 10.1021/jz301325z) (abstract)
Explicit Solvent Simulations of Friction between Brush Layers of Charged and Neutral Bottle-Brush Macromolecules, JMY Carrillo and WM Brown and AV Dobrynin, MACROMOLECULES, 45, 8880-8891 (2012). (DOI: 10.1021/ma3015849) (abstract)
Free Energy Barriers to Evaporation of Water in Hydrophobic Confinement, S Sharma and PG Debenedetti, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 13282-13289 (2012). (DOI: 10.1021/jp308362h) (abstract)
Universal Viscosity Behavior of Polymer Nanocomposites, JT Kalathi and GS Grest and SK Kumar, PHYSICAL REVIEW LETTERS, 109, 198301 (2012). (DOI: 10.1103/PhysRevLett.109.198301) (abstract)
Beat phenomena in metal nanowires, and their implications for resonance-based elastic property measurements, HF Zhan and YT Gu and HS Park, NANOSCALE, 4, 6779-6785 (2012). (DOI: 10.1039/c2nr31545a) (abstract)
Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions, RE Isele-Holder and W Mitchell and AE Ismail, JOURNAL OF CHEMICAL PHYSICS, 137, 174107 (2012). (DOI: 10.1063/1.4764089) (abstract)
Carbon dioxide enhances fragility of ice crystals, Z Qin and MJ Buehler, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, 445302 (2012). (DOI: 10.1088/0022-3727/45/44/445302) (abstract)
Rippling instabilities in suspended nanoribbons, HL Wang and M Upmanyu, PHYSICAL REVIEW B, 86, 205411 (2012). (DOI: 10.1103/PhysRevB.86.205411) (abstract)
Atomistic simulations of the interactions of hydrogen with dislocations in fcc metals, YZ Tang and JA El-Awady, PHYSICAL REVIEW B, 86, 174102 (2012). (DOI: 10.1103/PhysRevB.86.174102) (abstract)
Surface effects on the radiation response of nanoporous Au foams, EG Fu and M Caro and LA Zepeda-Ruiz and YQ Wang and K Baldwin and E Bringa and M Nastasi and A Caro, APPLIED PHYSICS LETTERS, 101, 191607 (2012). (DOI: 10.1063/1.4764528) (abstract)
Site-dipole field and vortices in confined water, AN Dickey and MJ Stevens, PHYSICAL REVIEW E, 86, 051601 (2012). (DOI: 10.1103/PhysRevE.86.051601) (abstract)
Molecular simulation of CO2/N-2 separation using vertically-aligned carbon nanotube membranes, S Ban and C Huang, JOURNAL OF MEMBRANE SCIENCE, 417, 113-118 (2012). (DOI: 10.1016/j.memsci.2012.06.018) (abstract)
Molecular dynamic modelling of fatigue crack growth in aluminium using LEFM boundary conditions, P White, INTERNATIONAL JOURNAL OF FATIGUE, 44, 141-150 (2012). (DOI: 10.1016/j.ijfatigue.2012.05.005) (abstract)
A molecular dynamics study of the thermal conductivity of graphene nanoribbons containing dispersed Stone-Thrower-Wales defects, TY Ng and JJ Yeo and ZS Liu, CARBON, 50, 4887-4893 (2012). (DOI: 10.1016/j.carbon.2012.06.017) (abstract)
Propagation of solitary waves in 2D granular media: A numerical study, AP Awasthi and KJ Smith and PH Geubelle and J Lambros, MECHANICS OF MATERIALS, 54, 100-112 (2012). (DOI: 10.1016/j.mechmat.2012.07.005) (abstract)
Collapse-expansion transition of elastic shell induced by grafted polymer chains, AH Chai and D Zhang and HP Chen and XH Wen and LL He and LX Zhang, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 50, 1480-1488 (2012). (DOI: 10.1002/polb.23144) (abstract)
Si/Ge Superlattice Nanowires with Ultralow Thermal Conductivity, M Hu and D Poulikakos, NANO LETTERS, 12, 5487-5494 (2012). (DOI: 10.1021/nl301971k) (abstract)
Harvesting energy from low-grade heat based on nanofluids, BX Xu and L Liu and H Lim and Y Qiao and X Chen, NANO ENERGY, 1, 805-811 (2012). (DOI: 10.1016/j.nanoen.2012.07.013) (abstract)
A Molecular Dynamics Simulation Study of the Cavitation Pressure in Liquid Al, JJ Hoyt and AA Potter, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 43A, 3972-3977 (2012). (DOI: 10.1007/s11661-011-0846-1) (abstract)
Study of interatomic potential and thermal structural properties of beta-Zn4Sb3, GD Li and Y Li and LS Liu and QJ Zhang and PC Zhai, MATERIALS RESEARCH BULLETIN, 47, 3558-3567 (2012). (DOI: 10.1016/j.materresbull.2012.06.059) (abstract)
Effect of Carboxylation on Carbon Nanotube Aqueous Dispersibility: A Predictive Coarse-Grained Molecular Dynamics Approach, CC Chiu and RH DeVane and ML Klein and W Shinoda and PB Moore and SO Nielsen, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 23102-23106 (2012). (DOI: 10.1021/jp307545m) (abstract)
Thermal conductivity and the isotope effect in Li2O, H Lu and ST Murphy and MJD Rushton and DC Parfitt and RW Grimes, FUSION ENGINEERING AND DESIGN, 87, 1834-1838 (2012). (DOI: 10.1016/j.fusengdes.2012.08.008) (abstract)
Structure and Mechanical Properties of Human Trichocyte Keratin Intermediate Filament Protein, CC Chou and MJ Buehler, BIOMACROMOLECULES, 13, 3522-3532 (2012). (DOI: 10.1021/bm301254u) (abstract)
Nanoscale Perturbations of Room Temperature Ionic Liquid Structure at Charged and Uncharged Interfaces, H Zhou and M Rouha and G Feng and SS Lee and H Docherty and P Fenter and PT Cummings and PF Fulvio and S Dai and J McDonough and V Presser and Y Gogotsi, ACS NANO, 6, 9818-9827 (2012). (DOI: 10.1021/nn303355b) (abstract)
Theoretical study of impacting and desensitizing for HMX-graphite mixture explosive, Y Long and YG Liu and FD Nie and J Chen, SHOCK WAVES, 22, 605-614 (2012). (DOI: 10.1007/s00193-012-0394-7) (abstract)
Mechanical properties of non-accreting neutron star crusts, K Hoffman and J Heyl, MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 426, 2404-2412 (2012). (DOI: 10.1111/j.1365-2966.2012.21921.x) (abstract)
Thermal conductivity of silicon and carbon hybrid monolayers: a molecular dynamics study, L Wang and H Sun, JOURNAL OF MOLECULAR MODELING, 18, 4811-4818 (2012). (DOI: 10.1007/s00894-012-1482-4) (abstract)
Dynamic characteristics of nanoindentation in Ni: A molecular dynamics simulation study, M Imran and F Hussain and M Rashid and SA Ahmad, CHINESE PHYSICS B, 21, 116201 (2012). (DOI: 10.1088/1674-1056/21/11/116201) (abstract)
Crack tip plasticity in single crystal UO2: Atomistic simulations, YF Zhang and XY Liu and PC Millett and M Tonks and DA Andersson and B Biner, JOURNAL OF NUCLEAR MATERIALS, 430, 96-105 (2012). (DOI: 10.1016/j.jnucmat.2012.06.044) (abstract)
Carbon Nanotube Container: Complexes of C50H10 with Small Molecules, H Dodziuk and T Korona and E Lomba and C Bores, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4546-4555 (2012). (DOI: 10.1021/ct300546c) (abstract)
Atomistic Simulations of the ZnO(1(2)over-bar10)/Water Interface: A Comparison between First-Principles, Tight-Binding, and Empirical Methods, SG Holthaus and S Koppen and T Frauenheim and LC Ciacchi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4517-4526 (2012). (DOI: 10.1021/ct3007106) (abstract)
Fundamental study of extreme UV resist line edge roughness: Characterization, experiment, and modeling, R Ayothi and L Singh and Y Hishiro and JW Pitera and LK Sundberg and MI Sanchez and L Bozano and K Virwani and HD Truong and N Arellano and K Petrillo and GM Wallraff and WD Hinsberg and YM Hua, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 30, 06F506 (2012). (DOI: 10.1116/1.4767235) (abstract)
Morphology-influenced thermal conductivity of polyethylene single chains and crystalline fibers, T Zhang and TF Luo, JOURNAL OF APPLIED PHYSICS, 112, 094304 (2012). (DOI: 10.1063/1.4759293) (abstract)
Molecular dynamics study of dynamical contact between a nanoscale tip and substrate for atomic force microscopy experiments, H Kim and G Venturini and A Strachan, JOURNAL OF APPLIED PHYSICS, 112, 094325 (2012). (DOI: 10.1063/1.4762016) (abstract)
Anomalous diffusivity in ionic liquids: A molecular dynamics study, G Ivanovskis and GE Norman and DR Usmanova, DOKLADY PHYSICS, 57, 427-430 (2012). (DOI: 10.1134/S1028335812110055) (abstract)
Thermal conductivity of defective graphene, YY Zhang and Y Cheng and QX Pei and CM Wang and Y Xiang, PHYSICS LETTERS A, 376, 3668-3672 (2012). (DOI: 10.1016/j.physleta.2012.10.048) (abstract)
Kinetics and energy states of nanoclusters in the initial stage of homogeneous condensation at high supersaturation degrees, AG Vorontsov and BR Gel'chinskii and AE Korenchenko, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 115, 789-797 (2012). (DOI: 10.1134/S1063776112100160) (abstract)
Numerical simulation of wave formation in an oblique impact of plates by the method of molecular dynamics, SP Kiselev, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 53, 907-917 (2012). (DOI: 10.1134/S0021894412060144) (abstract)
Determination of free energy of the crystal-melt interface, VV Pisarev, HIGH TEMPERATURE, 50, 717-721 (2012). (DOI: 10.1134/S0018151X1205015X) (abstract)
On the large-strain plasticity of silicon nanowires: Effects of axial orientation and surface, QF Liu and SP Shen, INTERNATIONAL JOURNAL OF PLASTICITY, 38, 146-158 (2012). (DOI: 10.1016/j.ijplas.2012.05.008) (abstract)
Simulation and Modeling of Nanoparticle Surface Strain, KR Beyerlein and RL Snyder and M Li and P Scardi, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 12, 8554-8560 (2012). (DOI: 10.1166/jnn.2012.6473) (abstract)
Strain in Atomistic Models of Nanocrystalline Clusters, A Leonardi and M Leoni and M Li and P Scardi, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 12, 8546-8553 (2012). (DOI: 10.1166/jnn.2012.6807) (abstract)
Determination of viscoelastic properties by analysis of probe-particle motion in molecular simulations, M Karim and SC Kohale and T Indei and JD Schieber and R Khare, PHYSICAL REVIEW E, 86, 051501 (2012). (DOI: 10.1103/PhysRevE.86.051501) (abstract)
Can Dynamic Contact Angle Be Measured Using Molecular Modeling?, A Malani and A Raghavanpillai and EB Wysong and GC Rutledge, PHYSICAL REVIEW LETTERS, 109, 184501 (2012). (DOI: 10.1103/PhysRevLett.109.184501) (abstract)
Carbon tri-interstitial defect: A model for the D-II center, C Jiang and D Morgan and I Szlufarska, PHYSICAL REVIEW B, 86, 144118 (2012). (DOI: 10.1103/PhysRevB.86.144118) (abstract)
Conformations of a Dipolar Solute in a Stockmayer Solvent Channel, T Yi and Q Wang and S Lichter, LANGMUIR, 28, 15286-15293 (2012). (DOI: 10.1021/la303252c) (abstract)
Metastable Lennard-Jones fluids. I. Shear viscosity, VG Baidakov and SP Protsenko and ZR Kozlova, JOURNAL OF CHEMICAL PHYSICS, 137, 164507 (2012). (DOI: 10.1063/1.4758806) (abstract)
Molecular dynamics simulations of the contact angle between water droplets and graphite surfaces, D Sergi and G Scocchi and A Ortona, FLUID PHASE EQUILIBRIA, 332, 173-177 (2012). (DOI: 10.1016/j.fluid.2012.07.010) (abstract)
Simulations of Shocked Methane Including Self-Consistent Semiclassical Quantum Nuclear Effects, TT Qi and EJ Reed, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 10451-10459 (2012). (DOI: 10.1021/jp308068c) (abstract)
Coarse-Grained Molecular Dynamics Simulation of Surfactants in Aqueous Solution, JF Chen and JC Hao, PROGRESS IN CHEMISTRY, 24, 1890-1896 (2012). (abstract)
Inclusion Free Energy of Nanoparticles in Polymer Brushes, H Merlitz and CX Wu and JU Sommer, MACROMOLECULES, 45, 8494-8501 (2012). (DOI: 10.1021/ma301781b) (abstract)
Thermodynamic Consistency between Analytic Integral Equation Theory and Coarse-Grained Molecular Dynamics Simulations of Homopolymer Melts, J McCarty and AJ Clark and IY Lyubimov and MG Guenza, MACROMOLECULES, 45, 8482-8493 (2012). (DOI: 10.1021/ma301502w) (abstract)
Heterogeneous Segmental Dynamics during Creep and Constant Strain Rate Deformations of Rod-Containing Polymer Nanocomposites, GN Toepperwein and KS Schweizer and RA Riggleman and JJ de Pablo, MACROMOLECULES, 45, 8467-8481 (2012). (DOI: 10.1021/ma301501z) (abstract)
Monte Carlo Simulation of Short Chain Branched Polyolefins: Structure and Properties, K Moorthi and K Kamio and J Ramos and DN Theodorou, MACROMOLECULES, 45, 8453-8466 (2012). (DOI: 10.1021/ma301322v) (abstract)
Dynamics of Ti, N, and TiNx (x=1-3) admolecule transport on TiN(001) surfaces, DG Sangiovanni and D Edstrom and L Hultman and V Chirita and I Petrov and JE Greene, PHYSICAL REVIEW B, 86, 155443 (2012). (DOI: 10.1103/PhysRevB.86.155443) (abstract)
On the applicability of carbon nanotubes as nanomechanical probes and manipulators, K Jin and XQ Feng and TW Ng and ZP Xu, NANOTECHNOLOGY, 23, 415502 (2012). (DOI: 10.1088/0957-4484/23/41/415502) (abstract)
Facilitated Diffusion on Mobile DNA: Configurational Traps and Sequence Heterogeneity, CA Brackley and ME Cates and D Marenduzzo, PHYSICAL REVIEW LETTERS, 109, 168103 (2012). (DOI: 10.1103/PhysRevLett.109.168103) (abstract)
Early Stages of the HIV-1 Capsid Protein Lattice Formation, JMA Grime and GA Voth, BIOPHYSICAL JOURNAL, 103, 1774-1783 (2012). (DOI: 10.1016/j.bpj.2012.09.007) (abstract)
Tuning the band gap of bilayer graphene by ion implantation: Insight from computational studies, SJ Zhao and JM Xue, PHYSICAL REVIEW B, 86, 165428 (2012). (DOI: 10.1103/PhysRevB.86.165428) (abstract)
Discrete particle simulation of radial segregation in horizontally rotating drum: Effects of drum-length and non-rotating end-plates, R Chand and MA Khaskheli and A Qadir and BL Ge and QF Shi, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 391, 4590-4596 (2012). (DOI: 10.1016/j.physa.2012.05.019) (abstract)
Thermal and mechanical response of 0001-oriented GaN nanowires during tensile loading and unloading, K Jung and M Cho and M Zhou, JOURNAL OF APPLIED PHYSICS, 112, 083522 (2012). (DOI: 10.1063/1.4759282) (abstract)
Research on the effects of machining-induced subsurface damages on mono-crystalline silicon via molecular dynamics simulation, HW Zhao and CL Shi and P Zhang and L Zhang and H Huang and JW Yan, APPLIED SURFACE SCIENCE, 259, 66-71 (2012). (DOI: 10.1016/j.apsusc.2012.06.087) (abstract)
OBGMX: A web-based generator of GROMACS topologies for molecular and periodic systems using the universal force field, G Garberoglio, JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 2204-2208 (2012). (DOI: 10.1002/jcc.23049) (abstract)
Thermodynamic Consistency in Variable-Level Coarse Graining of Polymeric Liquids, AJ Clark and J McCarty and IY Lyubimov and MG Guenza, PHYSICAL REVIEW LETTERS, 109, 168301 (2012). (DOI: 10.1103/PhysRevLett.109.168301) (abstract)
Influence of grain boundary properties on spall strength: Grain boundary energy and excess volume, SJ Fensin and SM Valone and EK Cerreta and GT Gray, JOURNAL OF APPLIED PHYSICS, 112, 083529 (2012). (DOI: 10.1063/1.4761816) (abstract)
Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules, J Jover and AJ Haslam and A Galindo and G Jackson and EA Muller, JOURNAL OF CHEMICAL PHYSICS, 137, 144505 (2012). (DOI: 10.1063/1.4754275) (abstract)
Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS, JL Aragones and C Valeriani and C Vega, JOURNAL OF CHEMICAL PHYSICS, 137, 146101 (2012). (DOI: 10.1063/1.4758700) (abstract)
Role of Specific Cations and Water Entropy on the Stability of Branched DNA Motif Structures, TA Pascal and WA Goddard and PK Maiti and N Vaidehi, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 12159-12167 (2012). (DOI: 10.1021/jp306473u) (abstract)
Dynamics of Model lonomer Melts of Various Architectures, LM Hall and MJ Stevens and AL Frischknecht, MACROMOLECULES, 45, 8097-8108 (2012). (DOI: 10.1021/ma301308n) (abstract)
Variation of Weak Polyelectrolyte Persistence Length through an Electrostatic Contour Length, SW Cranford and MJ Buehler, MACROMOLECULES, 45, 8067-8082 (2012). (DOI: 10.1021/ma3008465) (abstract)
Ultralow Liquid/Solid Friction in Carbon Nanotubes: Comprehensive Theory for Alcohols, Alkanes, OMCTS, and Water, K Falk and F Sedlmeier and L Joly and RR Netz and L Bocquet, LANGMUIR, 28, 14261-14272 (2012). (DOI: 10.1021/la3029403) (abstract)
Coarse-Grained Simulation Studies of Effects of Polycation Architecture on Structure of the Polycation and Polycation-Polyanion Complexes, RM Elder and A Jayaraman, MACROMOLECULES, 45, 8083-8096 (2012). (DOI: 10.1021/ma3011944) (abstract)
Hydrodynamics of Capillary Imbibition under Nanoconfinement, W Stroberg and S Keten and WK Liu, LANGMUIR, 28, 14488-14495 (2012). (DOI: 10.1021/la302292w) (abstract)
Frictional Properties of Mixed Fluorocarbon/Hydrocarbon Silane Monolayers: A Simulation Study, JB Lewis and SG Vilt and JL Rivera and GK Jennings and C McCabe, LANGMUIR, 28, 14218-14226 (2012). (DOI: 10.1021/la3024315) (abstract)
Nucleation-Controlled Distributed Plasticity in Penta-twinned Silver Nanowires, T Filleter and S Ryu and K Kang and J Yin and RA Bernal and K Sohn and SY Li and JX Huang and W Cai and HD Espinosa, SMALL, 8, 2986-2993 (2012). (DOI: 10.1002/smll.201200522) (abstract)
Molecular dynamics prediction of interfacial strength and validation through atomic force microscopy, U Galan and HA Sodano, APPLIED PHYSICS LETTERS, 101, 151603 (2012). (DOI: 10.1063/1.4758988) (abstract)
Natural stiffening increases flaw tolerance of biological fibers, T Giesa and NM Pugno and MJ Buehler, PHYSICAL REVIEW E, 86, 041902 (2012). (DOI: 10.1103/PhysRevE.86.041902) (abstract)
Friction by Shear Deformations in Multilayer Graphene, M Reguzzoni and A Fasolino and E Molinari and MC Righi, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 21104-21108 (2012). (DOI: 10.1021/jp306929g) (abstract)
Tailored Reactivity of Ni+Al Nanocomposites: Microstructural Correlations, KV Manukyan and BA Mason and LJ Groven and YC Lin and M Cherukara and SF Son and A Strachan and AS Mukasyan, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 21027-21038 (2012). (DOI: 10.1021/jp303407e) (abstract)
Coarse-Grained Molecular Simulation of Self-Assembly for Nonionic Surfactants on Graphene Nanostructures, D Wu and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 12048-12056 (2012). (DOI: 10.1021/jp3043939) (abstract)
Competition between Collapse and Breakup in Nanometer-Sized Thin Rings Using Molecular Dynamics and Continuum Modeling, TD Nguyen and M Fuentes-Cabrera and JD Fowlkes and JA Diez and AG Gonzalez and L Kondic and PD Rack, LANGMUIR, 28, 13960-13967 (2012). (DOI: 10.1021/la303093f) (abstract)
Influence of typical defects on thermal conductivity of graphene nanoribbons: An equilibrium molecular dynamics simulation, D Yang and F Ma and YJ Sun and TW Hu and KW Xu, APPLIED SURFACE SCIENCE, 258, 9926-9931 (2012). (DOI: 10.1016/j.apsusc.2012.06.052) (abstract)
A band-pass filter approach within molecular dynamics for the prediction of intrinsic quality factors of nanoresonators, AK Vallabhaneni and XL Ruan and JF Rhoads and J Murthy, JOURNAL OF APPLIED PHYSICS, 112, 074301 (2012). (DOI: 10.1063/1.4754450) (abstract)
Atomistic characterization of pseudoelasticity and shape memory in NiTi nanopillars, Y Zhong and K Gall and T Zhu, ACTA MATERIALIA, 60, 6301-6311 (2012). (DOI: 10.1016/j.actamat.2012.08.004) (abstract)
Boundary treatment effects on molecular dynamics simulations of interface thermal resistance, M Barisik and A Beskok, JOURNAL OF COMPUTATIONAL PHYSICS, 231, 7881-7892 (2012). (DOI: 10.1016/j.jcp.2012.07.026) (abstract)
Inception of plasticity in copper single crystal in presence of stacking fault tetrahedra, I Salehinia and DF Bahr, MATERIALS SCIENCE AND TECHNOLOGY, 28, 1141-1146 (2012). (DOI: 10.1179/1743284712Y.0000000014) (abstract)
Implicit solvent model for effective molecular dynamics simulations of systems composed of colloid nanoparticles and carbon nanotubes, T Panczyk and P Szabelski and M Drach, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 383, 55-62 (2012). (DOI: 10.1016/j.jcis.2012.06.035) (abstract)
Atomistic modeling of penny-shaped and through-thickness cracks in bcc iron, CH Ersland and IR Vatne and C Thaulow, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 075004 (2012). (DOI: 10.1088/0965-0393/20/7/075004) (abstract)
Molecular Dynamics Simulations of Star Polymeric Molecules with Diblock Arms, a Comparative Study, WC Swope and AC Carr and AJ Parker and J Sly and RD Miller and JE Rice, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3733-3749 (2012). (DOI: 10.1021/ct300188e) (abstract)
Water-Driven Cavity-Ligand Binding: Comparison of Thermodynamic Signatures from Coarse-Grained and Atomic-Level Simulations, R Baron and V Molinero, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3696-3704 (2012). (DOI: 10.1021/ct300121r) (abstract)
Molecular dynamics study of soft matter: Potential dependence of depletion forces, S Kim, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 61, 1102-1107 (2012). (DOI: 10.3938/jkps.61.1102) (abstract)
Thermal Transport in Functionalized Graphene, JY Kim and JH Lee and JC Grossman, ACS NANO, 6, 9050-9057 (2012). (DOI: 10.1021/nn3031595) (abstract)
Hydrogen absorption in Pd nanoparticles of different shapes, EA Crespo and M Ruda and SR de Debiaggi and EM Bringa and FU Braschi and G Bertolino, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 37, 14831-14837 (2012). (DOI: 10.1016/j.ijhydene.2011.12.075) (abstract)
Structure, stability, and motion of dislocations in double-wall carbon nanotubes, KW Zhang and ZQ Li and J Wu and XY Peng and XJ Tan and LZ Sun and JX Zhong, CHINESE PHYSICS B, 21, 106102 (2012). (DOI: 10.1088/1674-1056/21/10/106102) (abstract)
Competing deformation mechanisms in nanocrystalline metals and alloys: Coupled motion versus grain boundary sliding, J Schafer and K Albe, ACTA MATERIALIA, 60, 6076-6085 (2012). (DOI: 10.1016/j.actamat.2012.07.044) (abstract)
Molecular dynamics simulation of rotational relaxation in nitrogen: Implications for rotational collision number models, P Valentini and C Zhang and TE Schwartzentruber, PHYSICS OF FLUIDS, 24, 106101 (2012). (DOI: 10.1063/1.4757119) (abstract)
Influence of rolling friction on single spout fluidized bed simulation, C Goniva and C Kloss and NG Deen and JAM Kuipers and S Pirker, PARTICUOLOGY, 10, 582-591 (2012). (DOI: 10.1016/j.partic.2012.05.002) (abstract)
Experimental and molecular dynamics study of the growth of crystalline TiO2, J Houska and S Mraz and JM Schneider, JOURNAL OF APPLIED PHYSICS, 112, 073527 (2012). (DOI: 10.1063/1.4757010) (abstract)
Study of Nb epitaxial growth on Cu(111) at sub-monolayer level, C Clavero and NP Guisinger and SG Srinivasan and RA Lukaszew, JOURNAL OF APPLIED PHYSICS, 112, 074328 (2012). (DOI: 10.1063/1.4759119) (abstract)
Schemes for and Mechanisms of Reduction in Thermal Conductivity in Nanostructured Thermoelectrics, XL Zhang and M Hu and KP Giapis and D Poulikakos, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 134, 102402 (2012). (DOI: 10.1115/1.4006750) (abstract)
Dendrimer building toolkit: Model building and characterization of various dendrimer architectures, V Maingi and V Jain and PV Bharatam and PK Maiti, JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 1997-2011 (2012). (DOI: 10.1002/jcc.23031) (abstract)
Comparing the effects of dispersed Stone-Thrower-Wales defects and double vacancies on the thermal conductivity of graphene nanoribbons, JJ Yeo and ZS Liu and TY Ng, NANOTECHNOLOGY, 23, 385702 (2012). (DOI: 10.1088/0957-4484/23/38/385702) (abstract)
Molecular dynamics of irradiation-induced defect production in GaN nanowires, W Ren and A Kuronen and K Nordlund, PHYSICAL REVIEW B, 86, 104114 (2012). (DOI: 10.1103/PhysRevB.86.104114) (abstract)
Length-dependent thermal conductivity of single extended polymer chains, J Liu and RG Yang, PHYSICAL REVIEW B, 86, 104307 (2012). (DOI: 10.1103/PhysRevB.86.104307) (abstract)
Transformation of non-orthogonal X-junction of single-walled carbon nanotubes into parallel junction by heating, XM Yang and P Zhang and ZH Han and DC Chen and AC To, CHEMICAL PHYSICS LETTERS, 547, 42-46 (2012). (DOI: 10.1016/j.cplett.2012.08.008) (abstract)
Effects of weak disorder on stress-wave anisotropy in centered square nonlinear granular crystals, A Leonard and C Daraio and A Awasthi and P Geubelle, PHYSICAL REVIEW E, 86, 031305 (2012). (DOI: 10.1103/PhysRevE.86.031305) (abstract)
Structure of the Clathrate/Solution Interface and Mechanism of Cross- Nucleation of Clathrate Hydrates, AH Nguyen and LC Jacobson and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 19828-19838 (2012). (DOI: 10.1021/jp305468s) (abstract)
Application of the wavelet transform to nanoscale thermal transport, CH Baker and DA Jordan and PM Norris, PHYSICAL REVIEW B, 86, 104306 (2012). (DOI: 10.1103/PhysRevB.86.104306) (abstract)
Insights into the Charge Carrier Terahertz Mobility in Polyfluorenes from Large-Scale Atomistic Simulations and Time-Resolved Terahertz Spectroscopy, N Vukmirovic and CS Ponseca and H Nemec and A Yartsev and V Sundstrom, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 19665-19672 (2012). (DOI: 10.1021/jp3055262) (abstract)
Electron Transfer Reaction Dynamics of p-Nitroaniline in Water from Liquid to Supercritical Conditions, K Osawa and M Terazima and Y Kimura, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 11508-11516 (2012). (DOI: 10.1021/jp305970r) (abstract)
Molecular Dynamics simulation of electrical field induced conformational transition and associated frictional performance of monomolecular films, X Ma and P Shrotriya, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, 375306 (2012). (DOI: 10.1088/0022-3727/45/37/375306) (abstract)
Isotope fractionation by diffusion in silicate melts: Insights from molecular dynamics simulations, G Goel and LQ Zhang and DJ Lacks and JA Van Orman, GEOCHIMICA ET COSMOCHIMICA ACTA, 93, 205-213 (2012). (DOI: 10.1016/j.gca.2012.07.008) (abstract)
Buckling instability of carbon nanoscrolls, Z Zhang and YJ Huang and T Li, JOURNAL OF APPLIED PHYSICS, 112, 063515 (2012). (DOI: 10.1063/1.4754312) (abstract)
Computational study of thermal dependence of accommodation coefficients in a nano-channel and the prediction of velocity profiles, SK Prabha and SP Sathian, COMPUTERS & FLUIDS, 68, 47-53 (2012). (DOI: 10.1016/j.compfluid.2012.07.021) (abstract)
Charge renormalization of bilayer elastic properties, R Sknepnek and G Vernizzi and MO de la Cruz, JOURNAL OF CHEMICAL PHYSICS, 137, 104905 (2012). (DOI: 10.1063/1.4751481) (abstract)
Anisotropy in the dielectric spectrum of hydration water and its relation to water dynamics, S Gekle and RR Netz, JOURNAL OF CHEMICAL PHYSICS, 137, 104704 (2012). (DOI: 10.1063/1.4749380) (abstract)
Decay Kinetics of Cluster-Beam-Deposited Metal Particles, N Gronhagen and TT Jarvi and N Miroslawski and H Hovel and M Moseler, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 19327-19334 (2012). (DOI: 10.1021/jp305089d) (abstract)
Coarse-grained modeling of model poly(urethane urea)s: Microstructure and interface aspects, TL Chantawansri and YR Sliozberg and JW Andzelm and AJ Hsieh, POLYMER, 53, 4512-4524 (2012). (DOI: 10.1016/j.polymer.2012.07.056) (abstract)
Topological Jamming of Spontaneously Knotted Polyelectrolyte Chains Driven Through a Nanopore, A Rosa and M Di Ventra and C Micheletti, PHYSICAL REVIEW LETTERS, 109, 118301 (2012). (DOI: 10.1103/PhysRevLett.109.118301) (abstract)
Nanoscale mechanisms of surface stress and morphology evolution in FCC metals under noble-gas ion bombardments, SP Kim and HB Chew and E Chason and VB Shenoy and KS Kim, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 468, 2550-2573 (2012). (DOI: 10.1098/rspa.2012.0042) (abstract)
Coarse-graining MARTINI model for molecular-dynamics simulations of the wetting properties of graphitic surfaces with non-ionic, long-chain, and T-shaped surfactants, D Sergi and G Scocchi and A Ortona, JOURNAL OF CHEMICAL PHYSICS, 137, 094904 (2012). (DOI: 10.1063/1.4747827) (abstract)
Direct first-principles chemical potential calculations of liquids, QJ Hong and A van de Walle, JOURNAL OF CHEMICAL PHYSICS, 137, 094114 (2012). (DOI: 10.1063/1.4749287) (abstract)
Effect of grafting on nanoparticle segregation in polymer/nanoparticle blends near a substrate, V Padmanabhan, JOURNAL OF CHEMICAL PHYSICS, 137, 094907 (2012). (DOI: 10.1063/1.4749383) (abstract)
Shear Flow of Non-Brownian Suspensions Close to Jamming, B Andreotti and JL Barrat and C Heussinger, PHYSICAL REVIEW LETTERS, 109, 105901 (2012). (DOI: 10.1103/PhysRevLett.109.105901) (abstract)
Thermal conductance at the interface between crystals using equilibrium and nonequilibrium molecular dynamics, S Merabia and K Termentzidis, PHYSICAL REVIEW B, 86, 094303 (2012). (DOI: 10.1103/PhysRevB.86.094303) (abstract)
Adsorption of colloid nanoparticles on carbon nanotubes studied by means of molecular dynamics simulations, T Panczyk and W Rudzinski and A Jagusiak, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 409, 149-158 (2012). (DOI: 10.1016/j.colsurfa.2012.06.013) (abstract)
Techniques to accelerate convergence of stress-controlled molecular dynamics simulations of dislocation motion, D Cereceda and JM Perlado and J Marian, COMPUTATIONAL MATERIALS SCIENCE, 62, 272-275 (2012). (DOI: 10.1016/j.commatsci.2012.05.005) (abstract)
Tensile mechanical behaviors of cubic silicon carbide thin films, WX Wang and LS Niu and YY Zhang and EQ Lin, COMPUTATIONAL MATERIALS SCIENCE, 62, 195-202 (2012). (DOI: 10.1016/j.commatsci.2012.05.035) (abstract)
Activation energy for nucleation of partial dislocation from grain boundaries, MG McPhie and S Berbenni and M Cherkaoui, COMPUTATIONAL MATERIALS SCIENCE, 62, 169-174 (2012). (DOI: 10.1016/j.commatsci.2012.05.039) (abstract)
Atomistic simulation of the deformation mechanism during nanoindentation of gamma titanium aluminide, CJ DaSilva and JP Rino, COMPUTATIONAL MATERIALS SCIENCE, 62, 1-5 (2012). (DOI: 10.1016/j.commatsci.2012.04.046) (abstract)
Temperature dependence of thermal conductance between aluminum and water, HS Huang and AK Roy and V Varshney and JL Wohlwend and SA Putnam, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 59, 17-20 (2012). (DOI: 10.1016/j.ijthermalsci.2012.04.016) (abstract)
The nature of strength enhancement and weakening by pentagon-heptagon defects in graphene, YJ Wei and JT Wu and HQ Yin and XH Shi and RG Yang and M Dresselhaus, NATURE MATERIALS, 11, 759-763 (2012). (DOI: 10.1038/NMAT3370) (abstract)
Flaw Insensitive Fracture in Nanocrystalline Graphene, T Zhang and XY Li and S Kadkhodaei and HJ Gao, NANO LETTERS, 12, 4605-4610 (2012). (DOI: 10.1021/nl301908b) (abstract)
A quantitative assessment of nanometric machinability of major polytypes of single crystal silicon carbide, XC Luo and S Goel and RL Reuben, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 32, 3423-3434 (2012). (DOI: 10.1016/j.jeurceramsoc.2012.04.016) (abstract)
Preparation of hydrosol suspensions of elemental and core-shell nanoparticles by co-deposition with water vapour from the gas-phase in ultra-high vacuum conditions, C Binns and P Prieto and S Baker and P Howes and R Dondi and G Burley and L Lari and R Kroger and A Pratt and S Aktas and JK Mellon, JOURNAL OF NANOPARTICLE RESEARCH, 14, 1136 (2012). (DOI: 10.1007/s11051-012-1136-6) (abstract)
Implementation of the force decomposition machine for molecular dynamics simulations, U Borstnik and BT Miller and BR Brooks and D Janezic, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 38, 243-247 (2012). (DOI: 10.1016/j.jmgm.2012.06.015) (abstract)
MOLECULAR DYNAMICS-BASED CONTINUUM MODELS FOR THE LINEAR ELASTICITY OF NANOFILMS AND NANOWIRES WITH ANISOTROPIC SURFACE EFFECTS, W Kim and SY Rhee and M Cho, JOURNAL OF MECHANICS OF MATERIALS AND STRUCTURES, 7, 613-639 (2012). (DOI: 10.2140/jomms.2012.7.613) (abstract)
First-Principles Predictions of Thermoelectric Figure of Merit for Organic Materials: Deformation Potential Approximation, JM Chen and D Wang and ZG Shuai, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3338-3347 (2012). (DOI: 10.1021/ct3004436) (abstract)
Equilibrium molecular dynamics determination of thermal conductivity for multi-component systems, H Babaei and P Keblinski and JM Khodadadi, JOURNAL OF APPLIED PHYSICS, 112, 054310 (2012). (DOI: 10.1063/1.4749265) (abstract)
Molecular dynamics simulation analysis of hydration effects on microstructure and transport dynamics in sulfonated poly(2,6-dimethyl-1,4-phenylene oxide) fuel cell membranes, G Bahlakeh and M Nikazar, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 37, 12714-12724 (2012). (DOI: 10.1016/j.ijhydene.2012.06.034) (abstract)
Mechanical properties and failure mechanism of wood cell wall layers, Q Deng and S Li and YP Chen, COMPUTATIONAL MATERIALS SCIENCE, 62, 221-226 (2012). (DOI: 10.1016/j.commatsci.2012.05.050) (abstract)
An atomistic study of the abrasive wear and failure of graphene sheets when used as a solid lubricant and a comparison to diamond-like-carbon coatings, EJ Sandoz-Rosado and OA Tertuliano and EJ Terrell, CARBON, 50, 4078-4084 (2012). (DOI: 10.1016/j.carbon.2012.04.055) (abstract)
Molecular dynamics analysis of the crystallization of an overcooled aluminum melt, GE Norman and VV Pisarev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 86, 1447-1452 (2012). (DOI: 10.1134/S0036024412090075) (abstract)
The effect of loading on surface roughness at the atomistic level, P Spijker and G Anciaux and JF Molinari, COMPUTATIONAL MECHANICS, 50, 273-283 (2012). (DOI: 10.1007/s00466-011-0574-9) (abstract)
A high performance scientific cloud computing environment for materials simulations, K Jorissen and FD Vila and JJ Rehr, COMPUTER PHYSICS COMMUNICATIONS, 183, 1911-1919 (2012). (DOI: 10.1016/j.cpc.2012.04.010) (abstract)
Atomistic simulation study of tensile deformation in bulk nanocrystalline bcc iron, FP Yuan, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 55, 1657-1663 (2012). (DOI: 10.1007/s11433-012-4830-6) (abstract)
A survey of computational molecular science using graphics processing units, MJ Harvey and G De Fabritiis, WILEY INTERDISCIPLINARY REVIEWS- COMPUTATIONAL MOLECULAR SCIENCE, 2, 734-742 (2012). (DOI: 10.1002/wcms.1101) (abstract)
Length scale effects of friction in particle compaction using atomistic simulations and a friction scaling model, TW Stone and MF Horstemeyer, JOURNAL OF NANOPARTICLE RESEARCH, 14, 1121 (2012). (DOI: 10.1007/s11051-012-1121-0) (abstract)
Force-field derivation and atomistic simulation of HMX-TATB-graphite mixture explosives, Y Long and YG Liu and FD Nie and J Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 065010 (2012). (DOI: 10.1088/0965-0393/20/6/065010) (abstract)
Origin of hydrogen embrittlement in vanadium-based hydrogen separation membranes, WS Ko and JB Jeon and JH Shim and BJ Lee, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 37, 13583-13593 (2012). (DOI: 10.1016/j.ijhydene.2012.06.075) (abstract)
A New Method for the Design and Selection of Premium/Woven Sand Screens, S Mondal and MM Sharma and RM Hodge and RA Chanpura and M Parlar and JA Ayoub, SPE DRILLING & COMPLETION, 27, 406-415 (2012). (DOI: 10.2118/146656-PA) (abstract)
Molecular dynamics simulations of ion range profiles for heavy ions in light targets, C Lan and JM Xue and Y Zhang and JR Morris and Z Zhu and Y Gao and YG Wang and S Yan and WJ Weber, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 286, 45-50 (2012). (DOI: 10.1016/j.nimb.2012.01.020) (abstract)
Amorphization of silicon induced by nanodroplet impact: A molecular dynamics study, F Saiz and M Gamero-Castano, JOURNAL OF APPLIED PHYSICS, 112, 054302 (2012). (DOI: 10.1063/1.4748177) (abstract)
Effect of nanopatterns on Kapitza resistance at a water-gold interface during boiling: A molecular dynamics study, H Hu and Y Sun, JOURNAL OF APPLIED PHYSICS, 112, 053508 (2012). (DOI: 10.1063/1.4749393) (abstract)
Thermal conductance at atomically clean and disordered silicon/aluminum interfaces: A molecular dynamics simulation study, WI Choi and K Kim and S Narumanchi, JOURNAL OF APPLIED PHYSICS, 112, 054305 (2012). (DOI: 10.1063/1.4748872) (abstract)
Strictly two-dimensional self-avoiding walks: Thermodynamic properties revisited, N Schulmann and H Xu and H Meyer and P Polinska and J Baschnagel and JP Wittmer, EUROPEAN PHYSICAL JOURNAL E, 35, 93 (2012). (DOI: 10.1140/epje/i2012-12093-x) (abstract)
Parametric Study of ReaxFF Simulation Parameters for Molecular Dynamics Modeling of Reactive Carbon Gases, BD Jensen and A Bandyopadhyay and KE Wise and GM Odegard, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3003-3008 (2012). (DOI: 10.1021/ct300491d) (abstract)
Heat welding of non-orthogonal X-junction of single-walled carbon nanotubes, XM Yang and ZH Han and YH Li and DC Chen and P Zhang and AC To, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 46, 30-32 (2012). (DOI: 10.1016/j.physe.2012.08.015) (abstract)
Calculation of the effective diffusion coefficient for random wear surface migration on different scales, AI Dmitriev, PHYSICAL MESOMECHANICS, 15, 333-336 (2012). (DOI: 10.1134/S1029959912030162) (abstract)
Role of nanostructure on reaction and transport in Ni/Al intermolecular reactive composites, MJ Cherukara and KG Vishnu and A Strachan, PHYSICAL REVIEW B, 86, 075470 (2012). (DOI: 10.1103/PhysRevB.86.075470) (abstract)
Study of the Polymer Length Dependence of the Single Chain Transition Temperature in Syndiotactic Poly(N-isopropylacrylamide) Oligomers in Water, AK Tucker and MJ Stevens, MACROMOLECULES, 45, 6697-6703 (2012). (DOI: 10.1021/ma300729z) (abstract)
Vapor-liquid phase coexistence and transport properties of two- dimensional oligomers, TK Patra and A Hens and JK Singh, JOURNAL OF CHEMICAL PHYSICS, 137, 084701 (2012). (DOI: 10.1063/1.4747195) (abstract)
A molecular dynamics study to determine the solid-liquid interfacial tension using test area simulation method (TASM), AR Nair and SP Sathian, JOURNAL OF CHEMICAL PHYSICS, 137, 084702 (2012). (DOI: 10.1063/1.4746750) (abstract)
Molecular mass dependence of point-to-set correlation length scale in polymers, B Hanson and V Pryamitsyn and V Ganesan, JOURNAL OF CHEMICAL PHYSICS, 137, 084904 (2012). (DOI: 10.1063/1.4745481) (abstract)
Self-organization of amphiphilic macromolecules with local helix structure in concentrated solutions, MK Glagolev and VV Vasilevskaya and AR Khokhlov, JOURNAL OF CHEMICAL PHYSICS, 137, 084901 (2012). (DOI: 10.1063/1.4745480) (abstract)
Seamless elastic boundaries for atomistic calculations, L Pastewka and TA Sharp and MO Robbins, PHYSICAL REVIEW B, 86, 075459 (2012). (DOI: 10.1103/PhysRevB.86.075459) (abstract)
Small-scale effect on the mechanical properties of metallic nanotubes, J Zhang and CY Wang and R Chowdhury and S Adhikari, APPLIED PHYSICS LETTERS, 101, 093109 (2012). (DOI: 10.1063/1.4748975) (abstract)
A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids, Y Zhang and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 10036-10048 (2012). (DOI: 10.1021/jp3037999) (abstract)
Effect of Electric Field on Water Confined in Graphite and Mica Pores, R Srivastava and JK Singh and PT Cummings, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 17594-17603 (2012). (DOI: 10.1021/jp304144s) (abstract)
Molecular Dynamics Studies of Dislocations in CdTe Crystals from a New Bond Order Potential, XW Zhou and DK Ward and BM Wong and FP Doty and JA Zimmerman, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 17563-17571 (2012). (DOI: 10.1021/jp3039626) (abstract)
A New Hypothesis for the Dissolution Mechanism of Silicates, JD Kubicki and JO Sofo and AA Skelton and AV Bandura, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 17479-17491 (2012). (DOI: 10.1021/jp300623v) (abstract)
Mechanical properties of graphynes under tension: A molecular dynamics study, YY Zhang and QX Pei and CM Wang, APPLIED PHYSICS LETTERS, 101, 081909 (2012). (DOI: 10.1063/1.4747719) (abstract)
The Effects of Chloride Binding on the Behavior of Cellulose-Derived Solutes in the Ionic Liquid 1-Butyl-3-methylimidazolium Chloride, BD Rabideau and AE Ismail, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 9732-9743 (2012). (DOI: 10.1021/jp305469p) (abstract)
Dispersion-Corrected Density Functional Theory and Classical Force Field Calculations of Water Loading on a Pyrophyllite(001) Surface, GZ Zhang and WA Al-Saidi and EM Myshakin and KD Jordan, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 17134-17141 (2012). (DOI: 10.1021/jp305801d) (abstract)
Thermal transport in graphene supported on copper, L Chen and S Kumar, JOURNAL OF APPLIED PHYSICS, 112, 043502 (2012). (DOI: 10.1063/1.4740071) (abstract)
Deformation mechanisms, size effects, and strain hardening in nanoscale metallic multilayers under nanoindentation, S Shao and HM Zbib and IN Mastorakos and DF Bahr, JOURNAL OF APPLIED PHYSICS, 112, 044307 (2012). (DOI: 10.1063/1.4748149) (abstract)
Effects of interfacial bonding in the Si-carbon nanotube nanocomposite: A molecular dynamics approach, BH Kim and KR Lee and YC Chung and JG Lee, JOURNAL OF APPLIED PHYSICS, 112, 044312 (2012). (DOI: 10.1063/1.4748133) (abstract)
Cation Coordination and Motion in a Poly(ethylene oxide)-Based Single Ion Conductor, KJ Lin and JK Maranas, MACROMOLECULES, 45, 6230-6240 (2012). (DOI: 10.1021/ma300716h) (abstract)
Translocation of a heterogeneous polymer, S Mirigian and YB Wang and M Muthukumar, JOURNAL OF CHEMICAL PHYSICS, 137, 064904 (2012). (DOI: 10.1063/1.4742970) (abstract)
Role of proton ordering in adsorption preference of polar molecule on ice surface, ZR Sun and D Pan and LM Xu and EG Wang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 109, 13177-13181 (2012). (DOI: 10.1073/pnas.1206879109) (abstract)
General solution to the electric double layer with discrete interfacial charges, S Vangaveti and A Travesset, JOURNAL OF CHEMICAL PHYSICS, 137, 064708 (2012). (DOI: 10.1063/1.4739300) (abstract)
Adhesion Mechanisms of the Contact Interface of TiO2 Nanoparticles in Films and Aggregates, S Salameh and J Schneider and J Laube and A Alessandrini and P Facci and JW Seo and LC Ciacchi and L Madler, LANGMUIR, 28, 11457-11464 (2012). (DOI: 10.1021/la302242s) (abstract)
Mechanism of thermal conductivity suppression in doped silicon studied with nonequilibrium molecular dynamics, Y Lee and GS Hwang, PHYSICAL REVIEW B, 86, 075202 (2012). (DOI: 10.1103/PhysRevB.86.075202) (abstract)
Two-phase simulation of the crystalline silicon melting line at pressures from-1 to 3 GPa, VS Dozhdikov and AY Basharin and PR Levashov, JOURNAL OF CHEMICAL PHYSICS, 137, 054502 (2012). (DOI: 10.1063/1.4739085) (abstract)
Size-dependent hardness of nanoscale metallic contacts from molecular dynamics simulations, H Kim and A Strachan, PHYSICAL REVIEW B, 86, 064101 (2012). (DOI: 10.1103/PhysRevB.86.064101) (abstract)
Deswelling Mechanisms of Surface-Grafted Poly(NIPAAm) Brush: Molecular Dynamics Simulation Approach, SG Lee and TA Pascal and W Koh and GF Brunello and WA Goddard and SS Jang, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 15974-15985 (2012). (DOI: 10.1021/jp301610b) (abstract)
Combined Application of High-Field Diffusion NMR and Molecular Dynamics Simulations To Study Dynamics in a Mixture of Carbon Dioxide and an Imidazolium-Based Ionic Liquid, ED Hazelbaker and S Budhathoki and A Katihar and JK Shah and EJ Maginn and S Vasenkov, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 9141-9151 (2012). (DOI: 10.1021/jp304528d) (abstract)
Variable Charge Reactive Potential for Hydrocarbons to Simulate Organic-Copper Interactions, T Liang and B Devine and SR Phillpot and SB Sinnott, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 7976-7991 (2012). (DOI: 10.1021/jp212083t) (abstract)
LAMMPS framework for dynamic bonding and an application modeling DNA, C Svaneborg, COMPUTER PHYSICS COMMUNICATIONS, 183, 1793-1802 (2012). (DOI: 10.1016/j.cpc.2012.03.005) (abstract)
A unified spatio-temporal parallelization framework for accelerated Monte Carlo radiobiological modeling of electron tracks and subsequent radiation chemistry, G Kalantzis and D Emfietzoglou and P Hadjidoukas, COMPUTER PHYSICS COMMUNICATIONS, 183, 1683-1695 (2012). (DOI: 10.1016/j.cpc.2012.03.008) (abstract)
Molecular dynamics simulations of mechanical properties for Cu(001)/Ni(001) twist boundaries, SD Chen and YK Zhou and AK Soh, COMPUTATIONAL MATERIALS SCIENCE, 61, 239-242 (2012). (DOI: 10.1016/j.commatsci.2012.04.035) (abstract)
Molecular dynamics simulation study of the diamond D-5 substructures, A Kyani and MV Diudea, CENTRAL EUROPEAN JOURNAL OF CHEMISTRY, 10, 1028-1033 (2012). (DOI: 10.2478/s11532-012-0013-6) (abstract)
Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium-enamine conversion in a proline-catalyzed reaction, PO Hubin and D Jacquemin and L Leherte and JM Andre and ACT van Duin and DP Vercauteren, THEORETICAL CHEMISTRY ACCOUNTS, 131, 1261 (2012). (DOI: 10.1007/s00214-012-1261-4) (abstract)
Theoretical and experimental study of the thermal conductivity of nanoporous media, PX Jiang and H Xiang and RN Xu, SCIENCE CHINA- TECHNOLOGICAL SCIENCES, 55, 2140-2147 (2012). (DOI: 10.1007/s11431-012-4865-y) (abstract)
Diffraction Anomalous Fine Structure study and atomistic simulation of Ge/Si nanoislands, NA Katcho and MI Richard and MG Proietti and H Renevier and C Leclere and V Favre-Nicolin and JJ Zhang and G Bauer, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 284, 58-63 (2012). (DOI: 10.1016/j.nimb.2011.08.003) (abstract)
Stress-induced annihilation of Stone-Wales defects in graphene nanoribbons, YJ Sun and F Ma and DY Ma and KW Xu and PK Chu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, 305303 (2012). (DOI: 10.1088/0022-3727/45/30/305303) (abstract)
Molecular dynamics simulations of He bubble nucleation at grain boundaries, YF Zhang and PC Millett and M Tonks and LZ Zhang and B Biner, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 305005 (2012). (DOI: 10.1088/0953-8984/24/30/305005) (abstract)
Investigations of microstructured behaviors of magnetorheological suspensions, YB Peng and R Ghanem and J Li, JOURNAL OF INTELLIGENT MATERIAL SYSTEMS AND STRUCTURES, 23, 1351-1370 (2012). (DOI: 10.1177/1045389X12447288) (abstract)
Mechanical properties of graphyne and its family - A molecular dynamics investigation, YL Yang and XM Xu, COMPUTATIONAL MATERIALS SCIENCE, 61, 83-88 (2012). (DOI: 10.1016/j.commatsci.2012.03.052) (abstract)
The mechanical responses of tilted and non-tilted grain boundaries in graphene, YI Jhon and SE Zhu and JH Ahn and MS Jhon, CARBON, 50, 3708-3716 (2012). (DOI: 10.1016/j.carbon.2012.03.044) (abstract)
The "Inverse Hall-Petch" effect on the impact response of single crystal copper, Z Chen and S Jiang and Y Gan, ACTA MECHANICA SINICA, 28, 1042-1048 (2012). (DOI: 10.1007/s10409-012-0127-2) (abstract)
Chemical bonding assisted damage production in single-walled carbon nanotubes induced by low-energy ions, SJ Zhao and JM Xue and YG Wang and S Yan, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 108, 313-320 (2012). (DOI: 10.1007/s00339-012-6955-x) (abstract)
Molecular dynamics study on the thermal conductivity and mechanical properties of boron doped graphene, B Mortazavi and S Ahzi, SOLID STATE COMMUNICATIONS, 152, 1503-1507 (2012). (DOI: 10.1016/j.ssc.2012.04.048) (abstract)
A new method to characterize medium range order in metallic glasses, SP Pan and JY Qin and WM Wang and TK Gu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 358, 1873-1875 (2012). (DOI: 10.1016/j.jnoncrysol.2012.05.037) (abstract)
From microhydration to bulk hydration of Sr2+ metal ion: DFT, MP2 and molecular dynamics study, A Boda and S De and SM Ali and S Tulishetti and S Khan and JK Singh, JOURNAL OF MOLECULAR LIQUIDS, 172, 110-118 (2012). (DOI: 10.1016/j.molliq.2012.05.006) (abstract)
Estimating the In-Plane Young's Modulus of Polycrystalline Films in MEMS, PR Cantwell and H Kim and MM Schneider and HH Hsu and D Peroulis and EA Stach and A Strachan, JOURNAL OF MICROELECTROMECHANICAL SYSTEMS, 21, 840-849 (2012). (DOI: 10.1109/JMEMS.2012.2191939) (abstract)
Molecular models of birnessite and related hydrated layered minerals, RT Cygan and JE Post and PJ Heaney and JD Kubicki, AMERICAN MINERALOGIST, 97, 1505-1514 (2012). (DOI: 10.2138/am.2012.3957) (abstract)
In Situ Atomic Force Microscopy Tip-Induced Deformations and Raman Spectroscopy Characterization of Single-Wall Carbon Nanotubes, PT Araujo and NMB Neto and H Chacham and SS Carara and JS Soares and AD Souza and LG Cancado and AB de Oliveira and RJC Batista and E Joselevich and MS Dresselhaus and A Jorio, NANO LETTERS, 12, 4110-4116 (2012). (DOI: 10.1021/nl3016347) (abstract)
Irradiation Induced Grain Boundary Flow-A New Creep Mechanism at the Nanoscale, Y Ashkenazy and RS Averback, NANO LETTERS, 12, 4084-4089 (2012). (DOI: 10.1021/nl301554k) (abstract)
Heterogeneous Coordination Environments in Lithium-Neutralized Ionomers Identified Using H-1 and Li-7 MAS NMR, TM Alam and JE Jenkins and DS Bolintineanu and MJ Stevens and AL Frischknecht and CF Buitrago and KI Winey and KL Opper and KB Wagener, MATERIALS, 5, 1508-1527 (2012). (DOI: 10.3390/ma5081508) (abstract)
Finite size effect on the piezoelectric properties of ZnO nanobelts: A molecular dynamics approach, K Momeni and GM Odegard and RS Yassar, ACTA MATERIALIA, 60, 5117-5124 (2012). (DOI: 10.1016/j.actamat.2012.06.041) (abstract)
An analytical molecular mechanics model for the elastic properties of crystalline polyethylene, JH Zhao and WL Guo and T Rabczuk, JOURNAL OF APPLIED PHYSICS, 112, 033516 (2012). (DOI: 10.1063/1.4745035) (abstract)
Combined grain size, strain rate and loading condition effects on mechanical behavior of nanocrystalline Cu under high strain rates, LM Shen, ACTA MECHANICA SINICA, 28, 1125-1132 (2012). (DOI: 10.1007/s10409-012-0140-5) (abstract)
Adaptive thermo-fluid moving boundary computations for interfacial dynamics, CK Kuan and J Sim and W Shyy, ACTA MECHANICA SINICA, 28, 999-1021 (2012). (DOI: 10.1007/s10409-012-0126-3) (abstract)
Assessment of Common Simulation Protocols for Simulations of Nanopores, Membrane Proteins, and Channels, J Wong-ekkabut and M Karttunen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 2905-2911 (2012). (DOI: 10.1021/ct3001359) (abstract)
Competing elastic and adhesive interactions govern deformation behaviors of aligned carbon nanotube arrays, XD Yang and PF He and HJ Gao, APPLIED PHYSICS LETTERS, 101, 053105 (2012). (DOI: 10.1063/1.4739414) (abstract)
Tuning thermal conductivity of bilayer graphene by inter-layer sp(3) bonding: A molecular dynamics study, A Rajabpour and SMV Allaei, APPLIED PHYSICS LETTERS, 101, 053115 (2012). (DOI: 10.1063/1.4740259) (abstract)
Phase diagram of supercooled water confined to hydrophilic nanopores, DT Limmer and D Chandler, JOURNAL OF CHEMICAL PHYSICS, 137, 044509 (2012). (DOI: 10.1063/1.4737907) (abstract)
Dynamical simulation of dipolar Janus colloids: Equilibrium structure and thermodynamics, MC Hagy and R Hernandez, JOURNAL OF CHEMICAL PHYSICS, 137, 044505 (2012). (DOI: 10.1063/1.4737432) (abstract)
Interfacial properties of free-standing poly(3-hexylthiophene) films, YY Yimer and A Dhinojwala and M Tsige, JOURNAL OF CHEMICAL PHYSICS, 137, 044703 (2012). (DOI: 10.1063/1.4736571) (abstract)
AWSEM-MD: Protein Structure Prediction Using Coarse-Grained Physical Potentials and Bioinformatically Based Local Structure Biasing, A Davtyan and NP Schafer and WH Zheng and C Clementi and PG Wolynes and GA Papoian, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 8494-8503 (2012). (DOI: 10.1021/jp212541y) (abstract)
Tunable Wetting of Surfaces with Ionic Functionalities, D Vanzo and D Bratko and A Luzar, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 15467-15473 (2012). (DOI: 10.1021/jp3044384) (abstract)
Coarse-Grained Modeling of Simple Molecules at Different Resolutions in the Absence of Good Sampling, L Larini and JE Shea, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 8337-8349 (2012). (DOI: 10.1021/jp2097263) (abstract)
Cassie-Baxter and Wenzel States on a Nanostructured Surface: Phase Diagram, Metastabilities, and Transition Mechanism by Atomistic Free Energy Calculations, A Giacomello and S Meloni and M Chinappi and CM Casciola, LANGMUIR, 28, 10764-10772 (2012). (DOI: 10.1021/la3018453) (abstract)
Nanoparticle Shape Improves Delivery: Rational Coarse Grain Molecular Dynamics (rCG-MD) of Taxol in Worm-Like PEG-PCL Micelles, SM Loverde and ML Klein and DE Discher, ADVANCED MATERIALS, 24, 3823-3830 (2012). (DOI: 10.1002/adma.201103192) (abstract)
Contact Mechanics of Nanoparticles, JMY Carrillo and AV Dobrynin, LANGMUIR, 28, 10881-10890 (2012). (DOI: 10.1021/la301657c) (abstract)
Thermal conductivity, shear viscosity and specific heat of rigid water models, YJ Mao and YW Zhang, CHEMICAL PHYSICS LETTERS, 542, 37-41 (2012). (DOI: 10.1016/j.cplett.2012.05.044) (abstract)
Wettability of pristine and alkyl-functionalized graphane, D Vanzo and D Bratko and A Luzar, JOURNAL OF CHEMICAL PHYSICS, 137, 034707 (2012). (DOI: 10.1063/1.4732520) (abstract)
Molecular modeling of mechanical stresses on proteins in glassy matrices: Formalism, HW Hatch and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 137, 035103 (2012). (DOI: 10.1063/1.4734007) (abstract)
Effect of SiO2 substrate on the irradiation-assisted manipulation of supported graphene: a molecular dynamics study, SJ Zhao and JM Xue and YG Wang and S Yan, NANOTECHNOLOGY, 23, 285703 (2012). (DOI: 10.1088/0957-4484/23/28/285703) (abstract)
Quantum Dynamics of Light-Induced Charge Injection in a Model Dye- Nanoparticle Complex, CFA Negre and VC Fuertes and MB Oviedo and FY Oliva and CG Sanchez, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 14748-14753 (2012). (DOI: 10.1021/jp210248k) (abstract)
Coarse-Grained Modeling of the Self-Association of Therapeutic Monoclonal Antibodies, A Chaudhri and IE Zarraga and TJ Kamerzell and JP Brandt and TW Patapoff and SJ Shire and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 8045-8057 (2012). (DOI: 10.1021/jp301140u) (abstract)
Molecular Dynamics Simulations of Structural and Mechanical Properties of Muscovite: Pressure and Temperature Effects, SL Teich-McGoldrick and JA Greathouse and RT Cygan, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 15099-15107 (2012). (DOI: 10.1021/jp303143s) (abstract)
Molecular Dynamics Simulations of Organic Photovoltaic Materials: Structure and Dynamics of Oligothiophene, SY Reddy and VK Kuppa, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 14873-14882 (2012). (DOI: 10.1021/jp212548r) (abstract)
Water and other tetrahedral liquids: order, anomalies and solvation, BS Jabes and D Nayar and D Dhabal and V Molinero and C Chakravarty, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 284116 (2012). (DOI: 10.1088/0953-8984/24/28/284116) (abstract)
Graphene-Based Environmental Barriers, F Guo and G Silverberg and S Bowers and SP Kim and D Datta and V Shenoy and RH Hurt, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 46, 7717-7724 (2012). (DOI: 10.1021/es301377y) (abstract)
Deformation of inherent structures to detect long-range correlations in supercooled liquids, M Mosayebi and E Del Gado and P Ilg and HC Ottinger, JOURNAL OF CHEMICAL PHYSICS, 137, 024504 (2012). (DOI: 10.1063/1.4732859) (abstract)
Multilayer Adsorption of Methane and Chloromethane on the Molybdenum (100) Surface, GM Leuty and A Abu-Nada and M Tsige, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 14514-14525 (2012). (DOI: 10.1021/jp3042445) (abstract)
A Molecular Dynamics study of grain boundaries in YSZ: Structure, energetics and diffusion of oxygen, RL Gonzalez-Romero and JJ Melendez and D Gomez-Garcia and FL Cumbrera and A Dominguez-Rodriguez, SOLID STATE IONICS, 219, 1-10 (2012). (DOI: 10.1016/j.ssi.2012.05.004) (abstract)
Shear flow of dense granular materials near smooth walls. II. Block formation and suppression of slip by rolling friction, Z Shojaaee and L Brendel and J Torok and DE Wolf, PHYSICAL REVIEW E, 86, 011302 (2012). (DOI: 10.1103/PhysRevE.86.011302) (abstract)
Thermal Conductivity of Polyamide-6,6 in the Vicinity of Charged and Uncharged Graphene Layers: A Molecular Dynamics Analysis, M Alaghemandi and MR Gharib-Zahedi and E Spohr and MC Bohm, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 14115-14122 (2012). (DOI: 10.1021/jp301452z) (abstract)
Epitaxy of Prestrained Graphene on a Si-Terminated SiC(0001) Surface, V Sorkin and YW Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 13928-13934 (2012). (DOI: 10.1021/jp301250g) (abstract)
Synergistic effects in hydrogen-helium bubbles, E Hayward and C Deo, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 265402 (2012). (DOI: 10.1088/0953-8984/24/26/265402) (abstract)
Edge effect on thermal transport in graphene nanoribbons: A phonon localization mechanism beyond edge roughness scattering, Y Wang and B Qiu and XL Ruan, APPLIED PHYSICS LETTERS, 101, 013101 (2012). (DOI: 10.1063/1.4732155) (abstract)
Discrete element calculations of the impact of a sand column against rigid structures, SM Pingle and NA Fleck and HNG Wadley and VS Deshpande, INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 45, 74-89 (2012). (DOI: 10.1016/j.ijimpeng.2011.10.005) (abstract)
Molecular dynamics simulation of thermodynamic and thermal transport properties of strontium titanate with improved potential parameters, WF Goh and TL Yoon and SA Khan, COMPUTATIONAL MATERIALS SCIENCE, 60, 123-129 (2012). (DOI: 10.1016/j.commatsci.2012.03.027) (abstract)
Graphene defect polarity dynamics, CW Pao and TH Liu and CC Chang and DJ Srolovitz, CARBON, 50, 2870-2876 (2012). (DOI: 10.1016/j.carbon.2012.02.055) (abstract)
Microstructure and surface roughness of graphite-like carbon films deposited on silicon substrate by molecular dynamic simulation, DM Huang and JB Pu and ZB Lu and QJ Xue, SURFACE AND INTERFACE ANALYSIS, 44, 837-843 (2012). (DOI: 10.1002/sia.4898) (abstract)
Water Desalination across Nanoporous Graphene, D Cohen-Tanugi and JC Grossman, NANO LETTERS, 12, 3602-3608 (2012). (DOI: 10.1021/nl3012853) (abstract)
Thermal Rectification in Three-Dimensional Asymmetric Nanostructure, J Lee and V Varshney and AK Roy and JB Ferguson and BL Farmer, NANO LETTERS, 12, 3491-3496 (2012). (DOI: 10.1021/nl301006y) (abstract)
A Low-Frequency Wave Motion Mechanism Enables Efficient Energy Transport in Carbon Nanotubes at High Heat Fluxes, XL Zhang and M Hu and D Poulikakos, NANO LETTERS, 12, 3410-3416 (2012). (DOI: 10.1021/nl300261r) (abstract)
Molecular dynamics study of the nanoimprint process on bi-crystal Al thin films with twin boundaries, YS He and T Sun and Y Yuan and JJ Zhang and YD Yan, MICROELECTRONIC ENGINEERING, 95, 116-120 (2012). (DOI: 10.1016/j.mee.2012.02.033) (abstract)
Analytical W-He and H-He interatomic potentials for a W-H-He system, XC Li and XL Shu and YN Liu and Y Yu and F Gao and GH Lu, JOURNAL OF NUCLEAR MATERIALS, 426, 31-37 (2012). (DOI: 10.1016/j.jnucmat.2012.03.039) (abstract)
Self-assembly of DNA on a gapped carbon nanotube, AD Bobadilla and JM Seminario, JOURNAL OF MOLECULAR MODELING, 18, 3291-3300 (2012). (DOI: 10.1007/s00894-011-1341-8) (abstract)
Molecular dynamics simulation of annealing of post-ballistic cascade remnants in silicon, VA Borodin, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 282, 33-37 (2012). (DOI: 10.1016/j.nimb.2011.08.047) (abstract)
Hyperthermal Atomic Oxygen and Argon Modification of Polymer Surfaces Investigated by Molecular Dynamics Simulations, TW Kemper and SB Sinnott, PLASMA PROCESSES AND POLYMERS, 9, 690-700 (2012). (DOI: 10.1002/ppap.201100197) (abstract)
Friction at the tool-chip interface during orthogonal nanometric machining, PA Romero and G Anciaux and A Molinari and JF Molinari, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 055007 (2012). (DOI: 10.1088/0965-0393/20/5/055007) (abstract)
A continuously growing web-based interface structure databank, NA Erwin and EI Wang and A Osysko and DH Warner, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 055002 (2012). (DOI: 10.1088/0965-0393/20/5/055002) (abstract)
Effect of Vacancy Defects on the Young's Modulus and Fracture Strength of Graphene: A Molecular Dynamics Study, J Zhu and M He and F Qiu, CHINESE JOURNAL OF CHEMISTRY, 30, 1399-1404 (2012). (DOI: 10.1002/cjoc.201200505) (abstract)
Carbon Dioxide Separation with a Two-Dimensional Polymer Membrane, J Schrier, ACS APPLIED MATERIALS & INTERFACES, 4, 3745-3752 (2012). (DOI: 10.1021/am300867d) (abstract)
Nanomodification of gold surface by picosecond soft x-ray laser pulse, G Norman and S Starikov and V Stegailov and V Fortov and I Skobelev and T Pikuz and A Faenov and S Tamotsu and Y Kato and M Ishino and M Tanaka and N Hasegawa and M Nishikino and T Ohba and T Kaihori and Y Ochi and T Imazono and Y Fukuda and M Kando and T Kawachi, JOURNAL OF APPLIED PHYSICS, 112, 013104 (2012). (DOI: 10.1063/1.4731752) (abstract)
Simulated thermal conductivity of silicon-based random multilayer thin films, A Frachioni and BE White, JOURNAL OF APPLIED PHYSICS, 112, 014320 (2012). (DOI: 10.1063/1.4733351) (abstract)
Size dependent thermal conductivity of single-walled carbon nanotubes, AJ Cao and JM Qu, JOURNAL OF APPLIED PHYSICS, 112, 013503 (2012). (DOI: 10.1063/1.4730908) (abstract)
Atomistic characterization of the chemically heterogeneous Al-Pb solid- liquid interface, Y Yang and DL Olmsted and M Asta and BB Laird, ACTA MATERIALIA, 60, 4960-4971 (2012). (DOI: 10.1016/j.actamat.2012.05.016) (abstract)
Ductile tensile failure in metals through initiation and growth of nanosized voids, YZ Tang and EM Bringa and MA Meyers, ACTA MATERIALIA, 60, 4856-4865 (2012). (DOI: 10.1016/j.actamat.2012.05.030) (abstract)
Characterization of the intrinsic strength between epoxy and silica using a multiscale approach, D Lau and O Buyukozturk and MJ Buehler, JOURNAL OF MATERIALS RESEARCH, 27, 1787-1796 (2012). (DOI: 10.1557/jmr.2012.96) (abstract)
Steered molecular dynamics simulation of peeling a carbon nanotube on silicon substrate, DF Peng and WG Jiang and C Peng, ACTA PHYSICA SINICA, 61, 146102 (2012). (DOI: 10.7498/aps.61.146102) (abstract)
Chromosome positioning and the clustering of functionally related loci in yeast is driven by chromosomal interactions, LR Gehlen and G Gruenert and MB Jones and CD Rodley and J Langowski and JM O'Sullivan, NUCLEUS, 3, 370-383 (2012). (DOI: 10.4161/nucl.20971) (abstract)
Examining the frictional forces between mixed hydrophobic - hydrophilic alkylsilane monolayers, JL Rivera and GK Jennings and C McCabe, JOURNAL OF CHEMICAL PHYSICS, 136, 244701 (2012). (DOI: 10.1063/1.4729312) (abstract)
Strain-induced structural transformation of a silver nanowire, M Konuk and S Durukanoglu, NANOTECHNOLOGY, 23, 245707 (2012). (DOI: 10.1088/0957-4484/23/24/245707) (abstract)
Ab initio based empirical potential used to study the mechanical properties of molybdenum, H Park and MR Fellinger and TJ Lenosky and WW Tipton and DR Trinkle and SP Rudin and C Woodward and JW Wilkins and RG Hennig, PHYSICAL REVIEW B, 85, 214121 (2012). (DOI: 10.1103/PhysRevB.85.214121) (abstract)
Interlayer Structure and Dynamics of HDTMA(+)-Intercalated Rectorite with and without Water: A Molecular Dynamics Study, JH Zhou and XC Lu and JX Zhu and XD Liu and JM Wei and Q Zhou and P Yuan and HP He, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 13071-13078 (2012). (DOI: 10.1021/jp303856n) (abstract)
Understanding the Self-Healing Hydrophobic Recovery of High-Voltage Insulators, PT Shemella and T Laino and O Fritz and A Curioni, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 7351-7356 (2012). (DOI: 10.1021/jp300786s) (abstract)
COLLISIONS OF POROUS CLUSTERS: A GRANULAR-MECHANICS STUDY OF COMPACTION AND FRAGMENTATION, C Ringl and EM Bringa and DS Bertoldi and HM Urbassek, ASTROPHYSICAL JOURNAL, 752, 151 (2012). (DOI: 10.1088/0004-637X/752/2/151) (abstract)
Geometry and temperature effects of the interfacial thermal conductance in copper- and nickel-graphene nanocomposites, SW Chang and AK Nair and MJ Buehler, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 245301 (2012). (DOI: 10.1088/0953-8984/24/24/245301) (abstract)
Proper orthogonal decomposition of atomistic flow simulations, L Grinberg, JOURNAL OF COMPUTATIONAL PHYSICS, 231, 5542-5556 (2012). (DOI: 10.1016/j.jcp.2012.05.007) (abstract)
Atomistic mechanisms of cyclic hardening in metallic glass, C Deng and CA Schuh, APPLIED PHYSICS LETTERS, 100, 251909 (2012). (DOI: 10.1063/1.4729941) (abstract)
A fundamental numerical and theoretical study for the vibrational properties of nanowires, HF Zhan and YT Gu, JOURNAL OF APPLIED PHYSICS, 111, 124303 (2012). (DOI: 10.1063/1.4729485) (abstract)
Layer thickness dependent tensile deformation mechanisms in sub-10nm multilayer nanowires, FP Yuan and XL Wu, JOURNAL OF APPLIED PHYSICS, 111, 124313 (2012). (DOI: 10.1063/1.4730337) (abstract)
Effect of Li Doping on Diffusion and Separation of Hydrogen and Methane in Covalent Organic Frameworks, ZL Yang and DP Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 12591-12598 (2012). (DOI: 10.1021/jp302175d) (abstract)
Atomistic Investigation of the Solid-Liquid Interface between the Crystalline Zinc Oxide Surface and the Liquid Tetrahydrofuran Solvent, MI Saba and V Calzia and C Melis and L Colombo and A Mattoni, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 12644-12648 (2012). (DOI: 10.1021/jp302700b) (abstract)
Molecular Simulation of Hydrophobin Adsorption at an Oil-Water Interface, DL Cheung, LANGMUIR, 28, 8730-8736 (2012). (DOI: 10.1021/la300777q) (abstract)
Length-scale dependence of elastic strain from scattering measurements in metallic glasses, UK Vempati and PK Valavala and ML Falk and J Almer and TC Hufnagel, PHYSICAL REVIEW B, 85, 214201 (2012). (DOI: 10.1103/PhysRevB.85.214201) (abstract)
Lithiation of silica through partial reduction, CM Ban and BB Kappes and Q Xu and C Engtrakul and CV Ciobanu and AC Dillon and YF Zhao, APPLIED PHYSICS LETTERS, 100, 243905 (2012). (DOI: 10.1063/1.4729743) (abstract)
A molecular dynamics examination of the relationship between self- diffusion and viscosity in liquid metals, YJ Lu and H Cheng and M Chen, JOURNAL OF CHEMICAL PHYSICS, 136, 214505 (2012). (DOI: 10.1063/1.4723683) (abstract)
Structure and diffusion of nanoparticle monolayers floating at liquid/vapor interfaces: A molecular dynamics study, SF Cheng and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 136, 214702 (2012). (DOI: 10.1063/1.4725543) (abstract)
Analytical solution of the mean field Ising model for finite systems, DS Bertoldi and EM Bringa and EN Miranda, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 226004 (2012). (DOI: 10.1088/0953-8984/24/22/226004) (abstract)
The effects of diameter and chirality on the thermal transport in free- standing and supported carbon-nanotubes, B Qiu and Y Wang and Q Zhao and XL Ruan, APPLIED PHYSICS LETTERS, 100, 233105 (2012). (DOI: 10.1063/1.4725194) (abstract)
Shear instability of nanocrystalline silicon carbide during nanometric cutting, S Goel and XC Luo and RL Reuben, APPLIED PHYSICS LETTERS, 100, 231902 (2012). (DOI: 10.1063/1.4726036) (abstract)
Effect of carbon content on structural and mechanical properties of SiCN by atomistic simulations, NB Liao and W Xue and M Zhang, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 32, 1275-1281 (2012). (DOI: 10.1016/j.jeurceramsoc.2011.11.022) (abstract)
Interaction between single-walled carbon nanotubes and polymers: A molecular dynamics simulation study with reactive force field, E Zaminpayma and K Mirabbaszadeh, COMPUTATIONAL MATERIALS SCIENCE, 58, 7-11 (2012). (DOI: 10.1016/j.commatsci.2012.01.023) (abstract)
A second nearest-neighbor embedded atom method interatomic potential for Li-Si alloys, ZW Cui and F Gao and ZH Cui and JM Qu, JOURNAL OF POWER SOURCES, 207, 150-159 (2012). (DOI: 10.1016/j.jpowsour.2012.01.145) (abstract)
Shock response of copper bicrystals with a Sigma 3 asymmetric tilt grain boundary, EQ Lin and HJ Shi and LS Niu and EZ Jin, COMPUTATIONAL MATERIALS SCIENCE, 59, 94-100 (2012). (DOI: 10.1016/j.commatsci.2012.02.025) (abstract)
Atomistic simulation of twin boundaries effect on nanoindentation of Ag(111) films, L Yuan and ZH Xu and DB Shan and B Guo, APPLIED SURFACE SCIENCE, 258, 6111-6115 (2012). (DOI: 10.1016/j.apsusc.2012.03.014) (abstract)
Effects of SiC particles on mechanical properties of SiCN-based composite by atomistic simulation, NB Liao and G Ma and M Zhang and W Xue, COMPOSITES PART B-ENGINEERING, 43, 1739-1742 (2012). (DOI: 10.1016/j.compositesb.2012.01.058) (abstract)
Determination of the chemical composition of GaNAs using STEM HAADF imaging and STEM strain state analysis, T Grieb and K Muller and R Fritz and M Schowalter and N Neugebohrn and N Knaub and K Volz and A Rosenauer, ULTRAMICROSCOPY, 117, 15-23 (2012). (DOI: 10.1016/j.ultramic.2012.03.014) (abstract)
Large Thermoelectric Figure-of-Merits from SiGe Nanowires by Simultaneously Measuring Electrical and Thermal Transport Properties, EK Lee and L Yin and Y Lee and JW Lee and SJ Lee and J Lee and SN Cha and D Whang and GS Hwang and K Hippalgaonkar and A Majumdar and C Yu and BL Choi and JM Kim and K Kim, NANO LETTERS, 12, 2918-2923 (2012). (DOI: 10.1021/nl300587u) (abstract)
Structure identification methods for atomistic simulations of crystalline materials, A Stukowski, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 045021 (2012). (DOI: 10.1088/0965-0393/20/4/045021) (abstract)
Slip transfer and plastic strain accumulation across grain boundaries in Hastelloy X, WZ Abuzaid and MD Sangid and JD Carroll and H Sehitoglu and J Lambros, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 60, 1201-1220 (2012). (DOI: 10.1016/j.jmps.2012.02.001) (abstract)
Molecular Dynamics Study of the Mechanical Properties of Single-Crystal Bulk -Zn4Sb3: Vacancy and Temperature Effects, GD Li and Y Li and QJ Zhang and LS Liu and PC Zhai, JOURNAL OF ELECTRONIC MATERIALS, 41, 1470-1475 (2012). (DOI: 10.1007/s11664-012-2010-0) (abstract)
Comparison of Molecular Dynamics with Classical Density Functional and Poisson-Boltzmann Theories of the Electric Double Layer in Nanochannels, JW Lee and RH Nilson and JA Templeton and SK Griffiths and A Kung and BM Wong, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 2012-2022 (2012). (DOI: 10.1021/ct3001156) (abstract)
Size effects on the impact response of copper nanobeams, Z Chen and S Jiang and Y Gan and YS Oloriegbe and TD Sewell and DL Thompson, JOURNAL OF APPLIED PHYSICS, 111, 113512 (2012). (DOI: 10.1063/1.4723834) (abstract)
Multiwavelength anomalous diffraction and diffraction anomalous fine structure to study composition and strain of semiconductor nanostructures, V Favre-Nicolin and MG Proietti and C Leclere and NA Katcho and MI Richard and H Renevier, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 208, 189-216 (2012). (DOI: 10.1140/epjst/e2012-01619-x) (abstract)
Indentation of nanotwinned fcc metals: Implications for nanotwin stability, J Bezares and SY Jiao and Y Liu and D Bufford and L Lu and XH Zhang and Y Kulkarni and RJ Asaro, ACTA MATERIALIA, 60, 4623-4635 (2012). (DOI: 10.1016/j.actamat.2012.03.020) (abstract)
Solid-solid interface reconstruction at equilibrated Ni-Al2O3 interfaces, H Meltzman and D Mordehai and WD Kaplan, ACTA MATERIALIA, 60, 4359-4369 (2012). (DOI: 10.1016/j.actamat.2012.04.037) (abstract)
Understanding formation mechanism of ZnO diatomic chain and multi-shell structure using physical mechanics: Molecular dynamics and first- principle simulations?, BB Wang and FC Wang and YP Zhao, SCIENCE CHINA- PHYSICS MECHANICS & ASTRONOMY, 55, 1138-1146 (2012). (DOI: 10.1007/s11433-012-4760-3) (abstract)
Yielding behavior of copper nanowire in the presence of vacancies, XM Liu and XB Yang and YG Wei, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 55, 1010-1017 (2012). (DOI: 10.1007/s11433-012-4742-5) (abstract)
Effect of solute segregation on thermal creep in dilute nanocyrstalline Cu alloys, J Schafer and Y Ashkenazy and K Albe and RS Averback, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 546, 307-313 (2012). (DOI: 10.1016/j.msea.2012.03.078) (abstract)
A molecular dynamics study of the thermal conductivity of nanoporous silica aerogel, obtained through negative pressure rupturing, TY Ng and JJ Yeo and ZS Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 358, 1350-1355 (2012). (DOI: 10.1016/j.jnoncrysol.2012.03.007) (abstract)
Harmonic force field for nitro compounds, EP Bellido and JM Seminario, JOURNAL OF MOLECULAR MODELING, 18, 2805-2811 (2012). (DOI: 10.1007/s00894-011-1273-3) (abstract)
Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys, B Jelinek and S Groh and MF Horstemeyer and J Houze and SG Kim and GJ Wagner and A Moitra and MI Baskes, PHYSICAL REVIEW B, 85, 245102 (2012). (DOI: 10.1103/PhysRevB.85.245102) (abstract)
Derivation of kinetic coefficients by atomistic methods for studying defect behavior in Mo, Z Insepov and J Rest and AM Yacout and AY Kuksin and GE Norman and VV Stegailov and SV Starikov and AV Yanilkin, JOURNAL OF NUCLEAR MATERIALS, 425, 41-47 (2012). (DOI: 10.1016/j.jnucmat.2011.08.019) (abstract)
Forced chemical mixing at Cu-Nb interfaces under severe plastic deformation, NQ Vo and RS Averback and Y Ashkenazy and P Bellon and J Wang, JOURNAL OF MATERIALS RESEARCH, 27, 1621-1630 (2012). (DOI: 10.1557/jmr.2012.106) (abstract)
Molecular Dynamics Simulations and Kapitza Conductance Prediction of Si/Au Systems Using the New Full 2NN MEAM Si/Au Cross-Potential, CA da Cruz and P Chantrenne and X Kleber, JOURNAL OF HEAT TRANSFER- TRANSACTIONS OF THE ASME, 134, 062402 (2012). (DOI: 10.1115/1.4005746) (abstract)
An analytic bond-order potential for the Fe-Cu system, HY Hou and RS Wang and JT Wang and XB Liu and G Chen and P Huang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 045016 (2012). (DOI: 10.1088/0965-0393/20/4/045016) (abstract)
Molecular modeling of crosslink distribution in epoxy polymers, A Bandyopadhyay and GM Odegard, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 045018 (2012). (DOI: 10.1088/0965-0393/20/4/045018) (abstract)
Directed Diffusion Approach for Preparing Atomistic Models of Crosslinked Epoxy for Use in Molecular Simulations, KS Khare and R Khare, MACROMOLECULAR THEORY AND SIMULATIONS, 21, 322-327 (2012). (DOI: 10.1002/mats.201100119) (abstract)
Carbon nanotube-based charge-controlled speed-regulating nanoclutch, ZQ Zhang and HF Ye and Z Liu and JN Ding and GG Cheng and ZY Ling and YG Zheng and L Wang and JB Wang, JOURNAL OF APPLIED PHYSICS, 111, 114304 (2012). (DOI: 10.1063/1.4724344) (abstract)
Thermal rectification in asymmetric U-shaped graphene flakes, J Cheh and H Zhao, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, P06011 (2012). (DOI: 10.1088/1742-5468/2012/06/P06011) (abstract)
Investigation of tensile response and thermal conductivity of boron- nitride nanosheets using molecular dynamics simulations, B Mortazavi and Y Remond, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 44, 1846-1852 (2012). (DOI: 10.1016/j.physe.2012.05.007) (abstract)
Analysis of interfacial mechanical properties of carbon nanotube- polymer composite, ZQ Zhang and GG Cheng and Z Liu and YB Xue and JN Ding and ZY Ling, ACTA PHYSICA SINICA, 61, 126202 (2012). (DOI: 10.7498/aps.61.126202) (abstract)
Molecular Dynamics Simulation on Phase Transition of Ti-Al Alloy with Low Al Content, B Zhang and XY Zhang and C Li and KC Zhou, RARE METAL MATERIALS AND ENGINEERING, 41, 1010-1015 (2012). (DOI: 10.1016/S1875-5372(13)60043-0) (abstract)
Molecular Dynamics Simulation of C-60 Encapsulation into Single-Walled Carbon Nanotube in Solvent Conditions, LJ Tang and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 11783-11791 (2012). (DOI: 10.1021/jp302348d) (abstract)
Drilling Nanopores in Graphene with Clusters: A Molecular Dynamics Study, SJ Zhao and JM Xue and L Liang and YG Wang and S Yan, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 11776-11782 (2012). (DOI: 10.1021/jp3023293) (abstract)
Molecular Dynamics Simulations of Water Structure and Diffusion in Silica Nanopores, IC Bourg and CI Steefel, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 11556-11564 (2012). (DOI: 10.1021/jp301299a) (abstract)
Orientational Order and Alignment of Elongated Particles Induced by Shear, T Borzsonyi and B Szabo and G Toros and S Wegner and J Torok and E Somfai and T Bien and R Stannarius, PHYSICAL REVIEW LETTERS, 108, 228302 (2012). (DOI: 10.1103/PhysRevLett.108.228302) (abstract)
Thermal and Transport Properties of Six Ionic Liquids: An Experimental and Molecular Dynamics Study, HJ Liu and E Maginn and AE Visser and NJ Bridges and EB Fox, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 51, 7242-7254 (2012). (DOI: 10.1021/ie300222a) (abstract)
Combining molecular dynamics simulation and transition state theory to evaluate solid-liquid interfacial friction in carbon nanotube membranes, JS Babu and SP Sathian, PHYSICAL REVIEW E, 85, 051205 (2012). (DOI: 10.1103/PhysRevE.85.051205) (abstract)
Dynamics in coarse-grained models for oligomer-grafted silica nanoparticles, BB Hong and A Chremos and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 136, 204904 (2012). (DOI: 10.1063/1.4719957) (abstract)
Nucleation of the CO2 Hydrate from Three-Phase Contact Lines, DS Bai and GJ Chen and XR Zhang and WC Wang, LANGMUIR, 28, 7730-7736 (2012). (DOI: 10.1021/la300647s) (abstract)
Effect of topological disorder on structural, mechanical, and electronic properties of amorphous silicon nitride: An atomistic study, RP Vedula and NL Anderson and A Strachan, PHYSICAL REVIEW B, 85, 205209 (2012). (DOI: 10.1103/PhysRevB.85.205209) (abstract)
Microscopic Origin of the Reduced Thermal Conductivity of Silicon Nanowires, YP He and G Galli, PHYSICAL REVIEW LETTERS, 108, 215901 (2012). (DOI: 10.1103/PhysRevLett.108.215901) (abstract)
Atomistic study on the strength of symmetric tilt grain boundaries in graphene, AJ Cao and YT Yuan, APPLIED PHYSICS LETTERS, 100, 211912 (2012). (DOI: 10.1063/1.4722786) (abstract)
Mesoscale Simulation of Proton Transport in Proton Exchange Membranes, R Jorn and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 10476-10489 (2012). (DOI: 10.1021/jp300040w) (abstract)
Improved Mechanical Properties of Zwitterionic Hydrogels with Hydroxyl Groups, Y He and HK Tsao and SY Jiang, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 5766-5770 (2012). (DOI: 10.1021/jp300205m) (abstract)
Atomistic models for disordered nanoporous carbons using reactive force fields, JC Palmer and KE Gubbins, MICROPOROUS AND MESOPOROUS MATERIALS, 154, 24-37 (2012). (DOI: 10.1016/j.micromeso.2011.08.017) (abstract)
Amorphous Ni/Al nanoscale laminates as high-energy intermolecular reactive composites, KG Vishnu and MJ Cherukara and H Kim and A Strachan, PHYSICAL REVIEW B, 85, 184206 (2012). (DOI: 10.1103/PhysRevB.85.184206) (abstract)
Chemical and topological order in shear bands of Cu64Zr36 and Cu36Zr64 glasses, Y Ritter and K Albe, JOURNAL OF APPLIED PHYSICS, 111, 103527 (2012). (DOI: 10.1063/1.4717748) (abstract)
Atomic behavior of carbon atoms on a Si removed 3C-SiC (111) surface during the early stage of epitaxial graphene growth, Y Hwang and EK Lee and H Choi and KH Yun and M Lee and YC Chung, JOURNAL OF APPLIED PHYSICS, 111, 104324 (2012). (DOI: 10.1063/1.4722994) (abstract)
Temperature dependence of fluid transport in nanopores, BX Xu and BL Wang and T Park and Y Qiao and QL Zhou and X Chen, JOURNAL OF CHEMICAL PHYSICS, 136, 184701 (2012). (DOI: 10.1063/1.4712034) (abstract)
Constrained dynamics of localized excitations causes a non-equilibrium phase transition in an atomistic model of glass formers, T Speck and D Chandler, JOURNAL OF CHEMICAL PHYSICS, 136, 184509 (2012). (DOI: 10.1063/1.4712026) (abstract)
Orientational Ordering of Ionic Liquids near a Charged Mica Surface, RS Payal and S Balasubramanian, CHEMPHYSCHEM, 13, 1764-1771 (2012). (DOI: 10.1002/cphc.201100871) (abstract)
An MD Study of the Applicability of the Walden Rule and the Nernst- Einstein Model for Ionic Liquids, HJ Liu and E Maginn, CHEMPHYSCHEM, 13, 1701-1707 (2012). (DOI: 10.1002/cphc.201200016) (abstract)
Analysis of vacancy-induced amorphization of single-layer graphene, C Carpenter and A Ramasubramaniam and D Maroudas, APPLIED PHYSICS LETTERS, 100, 203105 (2012). (DOI: 10.1063/1.4717116) (abstract)
Mechanical deformation and fracture mode of polycrystalline graphene: Atomistic simulations, F Hao and DN Fang, PHYSICS LETTERS A, 376, 1942-1947 (2012). (DOI: 10.1016/j.physleta.2012.04.040) (abstract)
Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys, B Sadigh and P Erhart and A Stukowski and A Caro and E Martinez and L Zepeda-Ruiz, PHYSICAL REVIEW B, 85, 184203 (2012). (DOI: 10.1103/PhysRevB.85.184203) (abstract)
Two-temperature nonequilibrium molecular dynamics simulation of thermal transport across metal-nonmetal interfaces, Y Wang and XL Ruan and AK Roy, PHYSICAL REVIEW B, 85, 205311 (2012). (DOI: 10.1103/PhysRevB.85.205311) (abstract)
Vibrational Spectra of Proximal Water in a Thermo-Sensitive Polymer Undergoing Conformational Transition Across the Lower Critical Solution Temperature, SA Deshmukh and SKRS Sankaranarayanan and DC Mancini, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 5501-5515 (2012). (DOI: 10.1021/jp211831x) (abstract)
Formation, migration, and clustering of delocalized vacancies and interstitials at a solid-state semicoherent interface, K Kolluri and MJ Demkowicz, PHYSICAL REVIEW B, 85, 205416 (2012). (DOI: 10.1103/PhysRevB.85.205416) (abstract)
Direct Characterization of Hydrophobic Hydration during Cold and Pressure Denaturation, P Das and S Matysiak, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 5342-5348 (2012). (DOI: 10.1021/jp211832c) (abstract)
Definition and Computation of Intermolecular Contact in Liquids Using Additively Weighted Voronoi Tessellation, RE Isele-Holder and BD Rabideau and AE Ismail, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 4657-4666 (2012). (DOI: 10.1021/jp3021886) (abstract)
Nanoscale simple-fluid behavior under steady shear, X Yong and LT Zhang, PHYSICAL REVIEW E, 85, 051202 (2012). (DOI: 10.1103/PhysRevE.85.051202) (abstract)
Reduction of spectral phonon relaxation times from suspended to supported graphene, B Qiu and XL Ruan, APPLIED PHYSICS LETTERS, 100, 193101 (2012). (DOI: 10.1063/1.4712041) (abstract)
Structural and dynamic origin of the boson peak in a Cu-Zr metallic glass, N Jakse and A Nassour and A Pasturel, PHYSICAL REVIEW B, 85, 174201 (2012). (DOI: 10.1103/PhysRevB.85.174201) (abstract)
Highly efficient thermal glue for carbon nanotubes based on azide polymers, YX Ni and HL Khanh and Y Chalopin and JB Bai and P Lebarny and L Divay and S Volz, APPLIED PHYSICS LETTERS, 100, 193118 (2012). (DOI: 10.1063/1.4711809) (abstract)
Nanoscale Friction Behavior of the Ni-Film/Substrate System Under Scratching Using MD Simulation, XM Liu and ZL Liu and YG Wei, TRIBOLOGY LETTERS, 46, 167-178 (2012). (DOI: 10.1007/s11249-012-9932-9) (abstract)
Local structural transformations in the fcc lattice in various contact interaction. Molecular dynamics study, SG Psakhie and KP Zolnikov and AI Dmitriev and DS Kryzhevich and AY Nikonov, PHYSICAL MESOMECHANICS, 15, 147-154 (2012). (DOI: 10.1134/S1029959912020026) (abstract)
Computational aspects of many-body potentials, SJ Plimpton and AP Thompson, MRS BULLETIN, 37, 513-521 (2012). (DOI: 10.1557/mrs.2012.96) (abstract)
Atomistic simulation of laser ablation of gold: Effect of pressure relaxation, GE Norman and SV Starikov and VV Stegailov, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 114, 792-800 (2012). (DOI: 10.1134/S1063776112040115) (abstract)
Replacement mechanism of methane hydrate with carbon dioxide from microsecond molecular dynamics simulations, DS Bai and XR Zhang and GJ Chen and WC Wang, ENERGY & ENVIRONMENTAL SCIENCE, 5, 7033-7041 (2012). (DOI: 10.1039/c2ee21189k) (abstract)
Prediction of surface and adhesion energies of nanoimprint lithography materials and anti-sticking layers by molecular dynamics simulation, JH Kang and KS Kim and KW Kim, APPLIED SURFACE SCIENCE, 258, 5438-5442 (2012). (DOI: 10.1016/j.apsusc.2012.02.031) (abstract)
Automated analysis of twins in hexagonal close-packed metals using molecular dynamics, CD Barrett and MA Tschopp and H El Kadiri, SCRIPTA MATERIALIA, 66, 666-669 (2012). (DOI: 10.1016/j.scriptamat.2012.01.034) (abstract)
Effects of crystal orientation on the tensile and shear deformation of nickel-silicon interfaces: A molecular dynamics simulation, H Amini and A Simchi and AH Kokabi, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 543, 217-223 (2012). (DOI: 10.1016/j.msea.2012.02.079) (abstract)
Anisotropy of Wetting and Spreading in Binary Cu-Pb Metallic System: Experimental Facts and MD Modeling, V Timoshenko and V Bochenkov and V Traskine and P Protsenko, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 21, 575-584 (2012). (DOI: 10.1007/s11665-012-0184-5) (abstract)
Thermal transport within quantum-dot nanostructured semiconductors, MJ Huang and TM Chang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 55, 2800-2806 (2012). (DOI: 10.1016/j.ijheatmasstransfer.2012.02.001) (abstract)
Energy-based coupling of smooth particle hydrodynamics and molecular dynamics with thermal fluctuations, GC Ganzenmuller and S Hiermaier and MO Steinhauser, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 206, 51-60 (2012). (DOI: 10.1140/epjst/e2012-01586-2) (abstract)
A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems, MA Villarreal and OA Oviedo and EPM Leiva, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 1744-1749 (2012). (DOI: 10.1021/ct300069d) (abstract)
A three-dimensional discrete-grain model for the simulation of dam- break rectangular collapses: comparison between numerical results and experiments, L Girolami and V Hergault and G Vinay and A Wachs, GRANULAR MATTER, 14, 381-392 (2012). (DOI: 10.1007/s10035-012-0342-3) (abstract)
Temperature dependence of the crystal-melt interfacial energy of metals, ZY Jian and N Li and M Zhu and J Chen and FG Chang and WQ Jie, ACTA MATERIALIA, 60, 3590-3603 (2012). (DOI: 10.1016/j.actamat.2012.02.038) (abstract)
Variable charge many-body interatomic potentials, YK Shin and TR Shan and T Liang and MJ Noordhoek and SB Sinnott and ACT van Duin and SR Phillpot, MRS BULLETIN, 37, 504-512 (2012). (DOI: 10.1557/mrs.2012.95) (abstract)
Low temperature uniform plastic deformation of metallic glasses during elastic iteration, T Fujita and Z Wang and YH Liu and H Sheng and WH Wang and MW Chen, ACTA MATERIALIA, 60, 3741-3747 (2012). (DOI: 10.1016/j.actamat.2012.03.032) (abstract)
Deformation Behavior of Nanoscale Material Systems with Applications to Tensile, Flexural and Crack Propagation, R Mohan and Y Purohit and Y Liang, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 9, 649-661 (2012). (DOI: 10.1166/jctn.2012.2075) (abstract)
Energetics of residual dislocations associated with slip-twin and slip- GBs interactions, MD Sangid and T Ezaz and H Sehitoglu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 542, 21-30 (2012). (DOI: 10.1016/j.msea.2012.02.023) (abstract)
Single mode phonon scattering at carbon nanotube-graphene junction in pillared graphene structure, J Lee and V Varshney and JS Brown and AK Roy and BL Farmer, APPLIED PHYSICS LETTERS, 100, 183111 (2012). (DOI: 10.1063/1.4711206) (abstract)
Patterned graphone-a novel template for molecular packing, CD Reddy and YW Zhang and VB Shenoy, NANOTECHNOLOGY, 23, 165303 (2012). (DOI: 10.1088/0957-4484/23/16/165303) (abstract)
Influence of temperature and crystal orientation on tool wear during single point diamond turning of silicon, S Goel and XC Luo and RL Reuben and HM Pen, WEAR, 284, 65-72 (2012). (DOI: 10.1016/j.wear.2012.02.010) (abstract)
Assessment of the resonance frequency of cantilever carbon nanocones using molecular dynamics simulation, RD Firouz-Abadi and H Amini and AR Hosseinian, APPLIED PHYSICS LETTERS, 100, 173108 (2012). (DOI: 10.1063/1.4705423) (abstract)
Toward application of conformal decomposition finite elements to non- colloidal particle suspensions, JB Lechman and MB Nemer and DR Noble, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, 68, 1409-1421 (2012). (DOI: 10.1002/fld.3638) (abstract)
Development of a ReaxFF Reactive Force Field for Ettringite and Study of its Mechanical Failure Modes from Reactive Dynamics Simulations, LC Liu and A Jaramillo-Botero and WA Goddard and H Sun, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 3918-3925 (2012). (DOI: 10.1021/jp210135j) (abstract)
Metastable Sessile Nanodroplets on Nanopatterned Surfaces, JA Ritchie and JS Yazdi and D Bratko and A Luzar, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 8634-8641 (2012). (DOI: 10.1021/jp300166h) (abstract)
Effects of Chain Grafting Positions and Surface Coverage on Conformations of Model Reversed-Phase Liquid Chromatography Stationary Phases, ER Mansfield and DS Mansfield and JE Patterson and TA Knotts, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 8456-8464 (2012). (DOI: 10.1021/jp210580g) (abstract)
Graphene-Based Vibronic Devices, EP Bellido and JM Seminario, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 8409-8416 (2012). (DOI: 10.1021/jp2080429) (abstract)
Crystallization, Melting, and Structure of Water Nanoparticles at Atmospherically Relevant Temperatures, JC Johnston and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 6650-6659 (2012). (DOI: 10.1021/ja210878c) (abstract)
Tunable thermal rectification in graphene nanoribbons through defect engineering: A molecular dynamics study, Y Wang and SY Chen and XL Ruan, APPLIED PHYSICS LETTERS, 100, 163101 (2012). (DOI: 10.1063/1.3703756) (abstract)
Molecular-dynamics study of Poiseuille flow in a nanochannel and calculation of energy and momentum accommodation coefficients, SK Prabha and SP Sathian, PHYSICAL REVIEW E, 85, 041201 (2012). (DOI: 10.1103/PhysRevE.85.041201) (abstract)
Stability of free and mineral-protected nucleic acids: Implications for the RNA world, JB Swadling and PV Coveney and HC Greenwell, GEOCHIMICA ET COSMOCHIMICA ACTA, 83, 360-378 (2012). (DOI: 10.1016/j.gca.2011.12.023) (abstract)
Interaction between a screw dislocation and stacking faults in FCC metals, HJ Wei and YG Wei, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 541, 38-44 (2012). (DOI: 10.1016/j.msea.2012.01.115) (abstract)
Modified beam theories for bending properties of nanowires considering surface/intrinsic effects and axial extension effect, HF Zhan and YT Gu, JOURNAL OF APPLIED PHYSICS, 111, 084305 (2012). (DOI: 10.1063/1.3703673) (abstract)
Molecular dynamics simulation study on heat transport in monolayer graphene sheet with various geometries, A Cao, JOURNAL OF APPLIED PHYSICS, 111, 083528 (2012). (DOI: 10.1063/1.4705510) (abstract)
Rejection-free Monte Carlo scheme for anisotropic particles, DW Sinkovits and SA Barr and E Luijten, JOURNAL OF CHEMICAL PHYSICS, 136, 144111 (2012). (DOI: 10.1063/1.3694271) (abstract)
A comparison of methods for melting point calculation using molecular dynamics simulations, Y Zhang and EJ Maginn, JOURNAL OF CHEMICAL PHYSICS, 136, 144116 (2012). (DOI: 10.1063/1.3702587) (abstract)
Disorder trapping during crystallization of the B2-ordered NiAl compound, XQ Zheng and Y Yang and YF Gao and JJ Hoyt and M Asta and DY Sun, PHYSICAL REVIEW E, 85, 041601 (2012). (DOI: 10.1103/PhysRevE.85.041601) (abstract)
Influence of Ion Size and Charge on Osmosis, J Cannon and D Kim and S Maruyama and J Shiomi, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 4206-4211 (2012). (DOI: 10.1021/jp2113363) (abstract)
Working Mechanism of Nanoporous Energy Absorption System under High Speed Loading, GX Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 8278-8286 (2012). (DOI: 10.1021/jp3009145) (abstract)
Reactive Molecular Dynamics Simulation of Solid Nitromethane Impact on (010) Surfaces Induced and Nonimpact Thermal Decomposition, F Guo and XL Cheng and H Zhang, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 3514-3520 (2012). (DOI: 10.1021/jp211914e) (abstract)
Chemistry of Aqueous Silica Nanoparticle Surfaces and the Mechanism of Selective Peptide Adsorption, SV Patwardhan and FS Emami and RJ Berry and SE Jones and RR Naik and O Deschaume and H Heinz and CC Perry, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 6244-6256 (2012). (DOI: 10.1021/ja211307u) (abstract)
Influence of the Shape of Nanostructured Metal Surfaces on Adsorption of Single Peptide Molecules in Aqueous Solution, J Feng and JM Slocik and M Sarikaya and RR Naik and BL Farmer and H Heinz, SMALL, 8, 1049-1059 (2012). (DOI: 10.1002/smll.201102066) (abstract)
An enhanced entangled polymer model for dissipative particle dynamics, TW Sirk and YR Slizoberg and JK Brennan and M Lisal and JW Andzelm, JOURNAL OF CHEMICAL PHYSICS, 136, 134903 (2012). (DOI: 10.1063/1.3698476) (abstract)
Langevin dynamics simulation of polymer-assisted virus-like assembly, JP Mahalik and M Muthukumar, JOURNAL OF CHEMICAL PHYSICS, 136, 135101 (2012). (DOI: 10.1063/1.3698408) (abstract)
Diffusion and segregation of silver in copper Sigma 5(310) grain boundary, SV Divinski and H Edelhoff and S Prokofjev, PHYSICAL REVIEW B, 85, 144104 (2012). (DOI: 10.1103/PhysRevB.85.144104) (abstract)
Liquid-Ice Coexistence below the Melting Temperature for Water Confined in Hydrophilic and Hydrophobic Nanopores, EB Moore and JT Allen and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 7507-7514 (2012). (DOI: 10.1021/jp3012409) (abstract)
Self-irradiation of thin SiC nanowires with low-energy ions: a molecular dynamics study, LX Sun and CN Lan and SJ Zhao and JM Xue and YG Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, 135403 (2012). (DOI: 10.1088/0022-3727/45/13/135403) (abstract)
Molecular Dynamics Simulation of Secondary Sorption Behavior of Montmorillonite Modified by Single Chain Quaternary Ammonium Cations, Q Zhao and SE Burns, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 46, 3999-4007 (2012). (DOI: 10.1021/es202115v) (abstract)
The roles of crosslinks in the buckling behaviors and load transferring mechanisms of double-walled nanotubes under compression, B Peng and Y Li and S Liu and ZY Guo and L Ding, COMPUTATIONAL MATERIALS SCIENCE, 55, 95-99 (2012). (DOI: 10.1016/j.commatsci.2011.12.003) (abstract)
Theoretical and numerical investigation of bending properties of Cu nanowires, HF Zhan and YT Gu, COMPUTATIONAL MATERIALS SCIENCE, 55, 73-80 (2012). (DOI: 10.1016/j.commatsci.2011.12.024) (abstract)
A fast multilevel algorithm for contact detection of arbitrarily polydisperse objects, V Ogarko and S Luding, COMPUTER PHYSICS COMMUNICATIONS, 183, 931-936 (2012). (DOI: 10.1016/j.cpc.2011.12.019) (abstract)
Blood-plasma separation in Y-shaped bifurcating microfluidic channels: a dissipative particle dynamics simulation study, XJ Li and AS Popel and GE Karniadakis, PHYSICAL BIOLOGY, 9, 026010 (2012). (DOI: 10.1088/1478-3975/9/2/026010) (abstract)
Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques, HM Aktulga and JC Fogarty and SA Pandit and AY Grama, PARALLEL COMPUTING, 38, 245-259 (2012). (DOI: 10.1016/j.parco.2011.08.005) (abstract)
Aerosol Synthesis of Cargo-Filled Graphene Nanosacks, YT Chen and F Guo and A Jachak and SP Kim and D Datta and JY Liu and I Kulaots and C Vaslet and HD Jang and JX Huang and A Kane and VB Shenoy and RH Hurt, NANO LETTERS, 12, 1996-2002 (2012). (DOI: 10.1021/nl2045952) (abstract)
A theoretical evaluation of the effects of carbon nanotube entanglement and bundling on the structural and mechanical properties of buckypaper, Y Li and M Kroger, CARBON, 50, 1793-1806 (2012). (DOI: 10.1016/j.carbon.2011.12.027) (abstract)
A hybrid molecular continuum method using point wise coupling, N Asproulis and M Kalweit and D Drikakis, ADVANCES IN ENGINEERING SOFTWARE, 46, 85-92 (2012). (DOI: 10.1016/j.advengsoft.2010.10.010) (abstract)
Different icosahedra in metallic glasses: Stability and response to shear transformation, CC Wang and CH Wong, SCRIPTA MATERIALIA, 66, 610-613 (2012). (DOI: 10.1016/j.scriptamat.2012.01.018) (abstract)
Molecular dynamics investigation of Si-B-N ceramics: effects of boron content, NB Liao and W Xue and M Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 035009 (2012). (DOI: 10.1088/0965-0393/20/3/035009) (abstract)
Investigation of molecular interaction between single-walled carbon nanotubes and conjugated polymers, E Zaminpayma and K Mirabbaszadeh, POLYMER COMPOSITES, 33, 548-554 (2012). (DOI: 10.1002/pc.22182) (abstract)
Nanoscale Pumping of Water by AC Electric Fields, KF Rinne and S Gekle and DJ Bonthuis and RR Netz, NANO LETTERS, 12, 1780-1783 (2012). (DOI: 10.1021/nl203614t) (abstract)
Simulating dynamic fragmentation processes with particles and elements, KL Baker and DH Warner, ENGINEERING FRACTURE MECHANICS, 84, 96-110 (2012). (DOI: 10.1016/j.engfracmech.2012.01.009) (abstract)
Coarse-grained molecular simulations of large biomolecules, S Takada, CURRENT OPINION IN STRUCTURAL BIOLOGY, 22, 130-137 (2012). (DOI: 10.1016/j.sbi.2012.01.010) (abstract)
Effect of monomeric sequence on transport properties of D-glucose and ascorbic acid in poly(VP-co-HEMA) hydrogels with various water contents: molecular dynamics simulation approach, SG Lee and W Koh and GF Brunello and JI Choi and DG Bucknall and SS Jang, THEORETICAL CHEMISTRY ACCOUNTS, 131 (2012). (DOI: 10.1007/s00214-012-1206-y) (abstract)
Unilateral interactions in granular packings: a model for the anisotropy modulus, MR Shaebani and J Boberski and DE Wolf, GRANULAR MATTER, 14, 265-270 (2012). (DOI: 10.1007/s10035-012-0329-0) (abstract)
Plastic heterogeneity in nanoscale metallic glass, K Zhang and PC Si and H Li and YF Li and YY Jiang and SL Zhang and XG Song, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 44, 1461-1466 (2012). (DOI: 10.1016/j.physe.2012.03.012) (abstract)
Hybrid particle-field molecular dynamics simulations: Parallelization and benchmarks, Y Zhao and A De Nicola and T Kawakatsu and G Milano, JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 868-880 (2012). (DOI: 10.1002/jcc.22883) (abstract)
A dissipative particle dynamics study of flow in periodically grooved nanochannels, D Kasiteropoulou and TE Karakasidis and A Liakopoulos, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, 68, 1156-1172 (2012). (DOI: 10.1002/fld.2599) (abstract)
Molecular-dynamics study of the viscous to inertial crossover in nanodroplet coalescence, JC Pothier and LJ Lewis, PHYSICAL REVIEW B, 85, 115447 (2012). (DOI: 10.1103/PhysRevB.85.115447) (abstract)
Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field, C Bai and LC Liu and H Sun, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 7029-7039 (2012). (DOI: 10.1021/jp300221j) (abstract)
Recovery of Polymer Glasses from Mechanical Perturbation, A Smessaert and J Rottler, MACROMOLECULES, 45, 2928-2935 (2012). (DOI: 10.1021/ma3000253) (abstract)
On-the-fly coarse-graining methodology for the simulation of chain formation of superparamagnetic colloids in strong magnetic fields, JS Andreu and C Calero and J Camacho and J Faraudo, PHYSICAL REVIEW E, 85, 036709 (2012). (DOI: 10.1103/PhysRevE.85.036709) (abstract)
Atomistic elucidation of the effect of surface roughness on curvature- dependent surface energy, surface stress, and elasticity, P Mohammadi and P Sharma, APPLIED PHYSICS LETTERS, 100, 133110 (2012). (DOI: 10.1063/1.3695069) (abstract)
Force-matching-based parameterization of the Stillinger-Weber potential for thermal conduction in silicon, Y Lee and GS Hwang, PHYSICAL REVIEW B, 85, 125204 (2012). (DOI: 10.1103/PhysRevB.85.125204) (abstract)
Binding of Pt Nanoclusters to Point Defects in Graphene: Adsorption, Morphology, and Electronic Structure, I Fampiou and A Ramasubramaniam, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 6543-6555 (2012). (DOI: 10.1021/jp2110117) (abstract)
Analytical bond-order potential for the cadmium telluride binary system, DK Ward and XW Zhou and BM Wong and FP Doty and JA Zimmerman, PHYSICAL REVIEW B, 85, 115206 (2012). (DOI: 10.1103/PhysRevB.85.115206) (abstract)
Electron dynamics of shocked polyethylene crystal, PL Theofanis and A Jaramillo-Botero and WA Goddard and TR Mattsson and AP Thompson, PHYSICAL REVIEW B, 85, 094109 (2012). (DOI: 10.1103/PhysRevB.85.094109) (abstract)
Lowering liquid-solid interfacial thermal resistance with nanopatterned surfaces, KM Issa and AA Mohamad, PHYSICAL REVIEW E, 85, 031602 (2012). (DOI: 10.1103/PhysRevE.85.031602) (abstract)
Explicit all-atom modeling of realistically sized ligand-capped nanocrystals, AP Kaushik and P Clancy, JOURNAL OF CHEMICAL PHYSICS, 136, 114702 (2012). (DOI: 10.1063/1.3689973) (abstract)
Quadrupolar spectra of nuclear spins in strained InxGa1-xAs quantum dots, C Bulutay, PHYSICAL REVIEW B, 85, 115313 (2012). (DOI: 10.1103/PhysRevB.85.115313) (abstract)
Evaporation rate of water in hydrophobic confinement, S Sharma and PG Debenedetti, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 109, 4365-4370 (2012). (DOI: 10.1073/pnas.1116167109) (abstract)
Local Structure Evolution and its Connection to Thermodynamic and Transport Properties of 1-Butyl-3-methylimidazolium Tetrafluoroborate and Water Mixtures by Molecular Dynamics Simulations, XJ Zhong and Z Fan and ZP Liu and DP Cao, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 3249-3263 (2012). (DOI: 10.1021/jp3001543) (abstract)
Signatures of fragile-to-strong transition in a binary metallic glass- forming liquid, KN Lad and N Jakse and A Pasturel, JOURNAL OF CHEMICAL PHYSICS, 136, 104509 (2012). (DOI: 10.1063/1.3692610) (abstract)
Phase separation and rotor self-assembly in active particle suspensions, J Schwarz-Linek and C Valeriani and A Cacciuto and ME Cates and D Marenduzzo and AN Morozov and WCK Poon, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 109, 4052-4057 (2012). (DOI: 10.1073/pnas.1116334109) (abstract)
Self-Assembly Behavior of Thermoresponsive Bis-Solvophilic Linear Block Terpolymers: A Simulation Study, O Moultos and LN Gergidis and C Vlahos, MACROMOLECULES, 45, 2570-2579 (2012). (DOI: 10.1021/ma2025573) (abstract)
Atomic scale characterization of the conformational dynamics of a thermo-sensitive and a non-thermo-sensitive oligomer using vibrational spectra obtained from molecular dynamics, SA Deshmukh and SKRS Sankaranarayanan and DC Mancini, POLYMER, 53, 1306-1320 (2012). (DOI: 10.1016/j.polymer.2012.01.022) (abstract)
Kinetic Monte Carlo and cellular particle dynamics simulations of multicellular systems, E Flenner and L Janosi and B Barz and A Neagu and G Forgacs and I Kosztin, PHYSICAL REVIEW E, 85, 031907 (2012). (DOI: 10.1103/PhysRevE.85.031907) (abstract)
Proton Transport Pathways in NiFe-Hydrogenase, I Sumner and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 2917-2926 (2012). (DOI: 10.1021/jp208512y) (abstract)
Role of Solvation Dynamics and Local Ordering of Water in Inducing Conformational Transitions in Poly(N-isopropylacrylamide) Oligomers through the LCST, SA Deshmukh and SKRS Sankaranarayanan and K Suthar and DC Mancini, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 2651-2663 (2012). (DOI: 10.1021/jp210788u) (abstract)
Site-Selective Cu Deposition on Pt Dendrimer-Encapsulated Nanoparticles: Correlation of Theory and Experiment, EV Carino and HY Kim and G Henkelman and RM Crooks, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 4153-4162 (2012). (DOI: 10.1021/ja209115e) (abstract)
Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics, H Manzano and RJM Pellenq and FJ Ulm and MJ Buehler and ACT van Duin, LANGMUIR, 28, 4187-4197 (2012). (DOI: 10.1021/la204338m) (abstract)
Interlayer shear effect on multilayer graphene subjected to bending, YK Shen and HA Wu, APPLIED PHYSICS LETTERS, 100, 101909 (2012). (DOI: 10.1063/1.3693390) (abstract)
Carbon isotope doping induced interfacial thermal resistance and thermal rectification in graphene, QX Pei and YW Zhang and ZD Sha and VB Shenoy, APPLIED PHYSICS LETTERS, 100, 101901 (2012). (DOI: 10.1063/1.3692173) (abstract)
Implementing molecular dynamics on hybrid high performance computers - Particle-particle particle-mesh, WM Brown and A Kohlmeyer and SJ Plimpton and AN Tharrington, COMPUTER PHYSICS COMMUNICATIONS, 183, 449-459 (2012). (DOI: 10.1016/j.cpc.2011.10.012) (abstract)
Thermal transport across carbon nanotubes connected by molecular linkers, J Liu and M Alhashme and RG Yang, CARBON, 50, 1063-1070 (2012). (DOI: 10.1016/j.carbon.2011.10.014) (abstract)
Optimal Length Scales Emerging from Shear Load Transfer in Natural Materials: Application to Carbon-Based Nanocomposite Design, XD Wei and M Naraghi and HD Espinosa, ACS NANO, 6, 2333-2344 (2012). (DOI: 10.1021/nn204506d) (abstract)
Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions, CR Bealing and WJ Baumgardner and JJ Choi and T Hanrath and RG Hennig, ACS NANO, 6, 2118-2127 (2012). (DOI: 10.1021/nn3000466) (abstract)
Tuning the Mechanical Properties of Graphene Oxide Paper and Its Associated Polymer Nanocomposites by Controlling Cooperative Intersheet Hydrogen Bonding, OC Compton and SW Cranford and KW Putz and Z An and LC Brinson and MJ Buehler and ST Nguyen, ACS NANO, 6, 2008-2019 (2012). (DOI: 10.1021/nn202928w) (abstract)
Influence of solutes on the competition between mesoscopic grain boundary sliding and coupled grain boundary motion, J Schafer and K Albe, SCRIPTA MATERIALIA, 66, 315-317 (2012). (DOI: 10.1016/j.scriptamat.2011.11.031) (abstract)
Interpenetrating networks in Zr-Cu-Al and Zr-Cu metallic glasses, CC Wang and CH Wong, INTERMETALLICS, 22, 13-16 (2012). (DOI: 10.1016/j.intermet.2011.10.022) (abstract)
Investigating the deformation of nanocrystalline copper with microscale kinematic metrics and molecular dynamics, GJ Tucker and S Tiwari and JA Zimmerman and DL McDowell, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 60, 471-486 (2012). (DOI: 10.1016/j.jmps.2011.11.007) (abstract)
Effect of defects on fracture strength of graphene sheets, MC Wang and C Yan and L Ma and N Hu and MW Chen, COMPUTATIONAL MATERIALS SCIENCE, 54, 236-239 (2012). (DOI: 10.1016/j.commatsci.2011.10.032) (abstract)
Atomistic simulations of intersection cross-slip nucleation in L1(2) Ni3Al, SI Rao and DM Dimiduk and TA Parthasarathy and MD Uchic and C Woodward, SCRIPTA MATERIALIA, 66, 410-413 (2012). (DOI: 10.1016/j.scriptamat.2011.12.002) (abstract)
The impact of a variety of point defects on the inception of plastic deformation in dislocation-free metals, I Salehinia and DF Bahr, SCRIPTA MATERIALIA, 66, 339-342 (2012). (DOI: 10.1016/j.scriptamat.2011.11.028) (abstract)
Molecular Dynamics Simulations of Silica Nanoparticles Grafted with Poly(ethylene oxide) Oligomer Chains, BB Hong and AZ Panagiotopoulos, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 2385-2395 (2012). (DOI: 10.1021/jp2112582) (abstract)
The melting and freezing of KI nanoparticles confined within zigzag single-walled carbon nanotubes based on molecular dynamics simulations, Y Wang and JL Shao and XL Zhu, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 983, 38-44 (2012). (DOI: 10.1016/j.comptc.2011.12.019) (abstract)
Performance of mesoscale modeling methods for predicting rheological properties of charged polystyrene/water suspensions, PR Schunk and F Pierce and JB Lechman and AM Grillet and PJI Veld and H Weiss and C Stoltz and DR Heine, JOURNAL OF RHEOLOGY, 56, 353-384 (2012). (DOI: 10.1122/1.3690105) (abstract)
Dynamical stability of iron under high-temperature and high-pressure conditions, LT Kong and JF Li and QW Shi and HJ Huang and K Zhao, EPL, 97, 56004 (2012). (DOI: 10.1209/0295-5075/97/56004) (abstract)
Large-Scale Atomistic Simulations of Environmental Effects on the Formation and Properties of Molecular Junctions, WR French and CR Iacovella and PT Cummings, ACS NANO, 6, 2779-2789 (2012). (DOI: 10.1021/nn300276m) (abstract)
Radiation interaction with tilt grain boundaries in beta-SiC, N Swaminathan and M Wojdyr and DD Morgan and I Szlufarska, JOURNAL OF APPLIED PHYSICS, 111, 054918 (2012). (DOI: 10.1063/1.3693036) (abstract)
Kapitza conductance of symmetric tilt grain boundaries in graphene, AJ Cao and JM Qu, JOURNAL OF APPLIED PHYSICS, 111, 053529 (2012). (DOI: 10.1063/1.3692078) (abstract)
Effects of heat treatment and contact resistance on the thermal conductivity of individual multiwalled carbon nanotubes using a Wollaston wire thermal probe, MFP Bifano and J Park and PB Kaul and AK Roy and V Prakash, JOURNAL OF APPLIED PHYSICS, 111, 054321 (2012). (DOI: 10.1063/1.3691607) (abstract)
Left-right loading dependence of shock response of (111)//(112) Cu bicrystals: Deformation and spallation, Q An and WZ Han and SN Luo and TC Germann and DL Tonks and WA Goddard, JOURNAL OF APPLIED PHYSICS, 111, 053525 (2012). (DOI: 10.1063/1.3692079) (abstract)
A coarse-grained model for beta-D-glucose based on force matching, S Markutsya and YA Kholod and A Devarajan and TL Windus and MS Gordon and MH Lamm, THEORETICAL CHEMISTRY ACCOUNTS, 131, 1162 (2012). (DOI: 10.1007/s00214-012-1162-6) (abstract)
Numerical and experimental modeling of jet formation during a high- velocity oblique impact of metal plates, SP Kiselev and VI Mali, COMBUSTION EXPLOSION AND SHOCK WAVES, 48, 214-225 (2012). (DOI: 10.1134/S0010508212020116) (abstract)
Tensile deformation induced structural rearrangement in amorphous silicon nitride, N Liao and W Xue and P Yang and M Zhang, JOURNAL OF STRUCTURAL CHEMISTRY, 53, 215-219 (2012). (DOI: 10.1134/S0022476612020023) (abstract)
Nanoparticle Geometrical Effect on Structure, Dynamics and Anisotropic Viscosity of Polyethylene Nanocomposites, Y Li and M Kroger and WK Liu, MACROMOLECULES, 45, 2099-2112 (2012). (DOI: 10.1021/ma202289a) (abstract)
Thermal boundary resistance at the graphene-graphene interface estimated by molecular dynamics simulations, D Konatham and DV Papavassiliou and A Striolo, CHEMICAL PHYSICS LETTERS, 527, 47-50 (2012). (DOI: 10.1016/j.cplett.2012.01.007) (abstract)
Enhanced thermoelectric performance of graphene nanoribbons, H Zheng and HJ Liu and XJ Tan and HY Lv and L Pan and J Shi and XF Tang, APPLIED PHYSICS LETTERS, 100, 093104 (2012). (DOI: 10.1063/1.3689780) (abstract)
Mechanical behavior of linear amorphous polymers: Comparison between molecular dynamics and finite-element simulations, M Solar and H Meyer and C Gauthier and C Fond and O Benzerara and R Schirrer and J Baschnagel, PHYSICAL REVIEW E, 85, 021808 (2012). (DOI: 10.1103/PhysRevE.85.021808) (abstract)
Nitrogen doping and vacancy effects on the mechanical properties of graphene: A molecular dynamics study, B Mortazavi and S Ahzi and V Toniazzo and Y Remond, PHYSICS LETTERS A, 376, 1146-1153 (2012). (DOI: 10.1016/j.physleta.2011.11.034) (abstract)
Nanoparticle manipulation by thermal gradient, N Wei and HQ Wang and JC Zheng, NANOSCALE RESEARCH LETTERS, 7, 154 (2012). (DOI: 10.1186/1556-276X-7-154) (abstract)
A Computationally Efficient Treatment of Polarizable Electrochemical Cells Held at a Constant Potential, MK Petersen and R Kumar and HS White and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 4903-4912 (2012). (DOI: 10.1021/jp210252g) (abstract)
Computational Studies for Reduced Graphene Oxide in Hydrogen-Rich Environment, RM Abolfath and K Cho, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 1820-1827 (2012). (DOI: 10.1021/jp2107439) (abstract)
Twisting graphene nanoribbons into carbon nanotubes, OO Kit and T Tallinen and L Mahadevan and J Timonen and P Koskinen, PHYSICAL REVIEW B, 85, 085428 (2012). (DOI: 10.1103/PhysRevB.85.085428) (abstract)
Reversible Control of the Orientation of Iodine Molecules inside the AlPO4-11 Crystals, JM Hu and DD Wang and WH Guo and SW Du and ZK Tang, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 4423-4430 (2012). (DOI: 10.1021/jp210451q) (abstract)
Molecular Dynamics Simulations of Interactions between Polyanilines in Their Inclusion Complexes with beta-Cyclodextrins, SS Tallury and MB Smyth and E Cakmak and MA Pasquinelli, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 2023-2030 (2012). (DOI: 10.1021/jp206745q) (abstract)
Evidence of active regions for ion transport in lithium silicate glasses using the isoconfigurational ensemble, RA Montani and C Balbuena and MA Frechero, SOLID STATE IONICS, 209, 5-8 (2012). (DOI: 10.1016/j.ssi.2011.12.009) (abstract)
A generalized solid-state nudged elastic band method, D Sheppard and PH Xiao and W Chemelewski and DD Johnson and G Henkelman, JOURNAL OF CHEMICAL PHYSICS, 136, 074103 (2012). (DOI: 10.1063/1.3684549) (abstract)
Single-file diffusion and kinetics of template-assisted assembly of colloids, C Mondal and S Sengupta, PHYSICAL REVIEW E, 85, 020402 (2012). (DOI: 10.1103/PhysRevE.85.020402) (abstract)
Molecular Simulations of Wetting of a Rough Surface by an Oily Fluid: Effect of Topology, Chemistry, and Droplet Size on Wetting Transition Rates, ES Savoy and FA Escobedo, LANGMUIR, 28, 3412-3419 (2012). (DOI: 10.1021/la203921h) (abstract)
Crystal nucleation and the solid-liquid interfacial free energy, VG Baidakov and AO Tipeev, JOURNAL OF CHEMICAL PHYSICS, 136, 074510 (2012). (DOI: 10.1063/1.3678214) (abstract)
Kinetic nanofriction: a mechanism transition from quasi-continuous to ballistic-like Brownian regime, M Jafary-Zadeh and CD Reddy and V Sorkin and YW Zhang, NANOSCALE RESEARCH LETTERS, 7, 148 (2012). (DOI: 10.1186/1556-276X-7-148) (abstract)
Effect of cross-linker length on the thermal and volumetric properties of cross-linked epoxy networks: A molecular simulation study, NJ Soni and PH Lin and R Khare, POLYMER, 53, 1015-1019 (2012). (DOI: 10.1016/j.polymer.2011.12.051) (abstract)
Molecular Dynamics Simulations of Ion-Bombarded Graphene, EP Bellido and JM Seminario, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 4044-4049 (2012). (DOI: 10.1021/jp208049t) (abstract)
Dynamics of Confined Reactive Water in Smectite Clay-Zeolite Composites, MC Pitman and ACT van Duin, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 3042-3053 (2012). (DOI: 10.1021/ja208894m) (abstract)
Interchain Monomer Contact Probability in Two-Dimensional Polymer Solutions, N Schulmann and H Meyer and JP Wittmer and A Johner and J Baschnagel, MACROMOLECULES, 45, 1646-1651 (2012). (DOI: 10.1021/ma300085a) (abstract)
Hydrophobic Drying and Hysteresis at Different Length Scales by Molecular Dynamics Simulations, YJ Lei and YS Leng, LANGMUIR, 28, 3152-3158 (2012). (DOI: 10.1021/la203646f) (abstract)
Dynamics near a liquid-liquid phase transition in a non-tetrahedral liquid: The case of gallium, S Cajahuaringa and M de Koning and A Antonelli, JOURNAL OF CHEMICAL PHYSICS, 136, 064513 (2012). (DOI: 10.1063/1.3684550) (abstract)
Reduced-order molecular-dynamics model for polystyrene by equivalent- structure coarse graining, A Srivastava and S Ghosh, PHYSICAL REVIEW E, 85, 026702 (2012). (DOI: 10.1103/PhysRevE.85.026702) (abstract)
Bridging the rheology of granular flows in three regimes, S Chialvo and J Sun and S Sundaresan, PHYSICAL REVIEW E, 85, 021305 (2012). (DOI: 10.1103/PhysRevE.85.021305) (abstract)
Optimizing the thermoelectric performance of zigzag and chiral carbon nanotubes, XJ Tan and HJ Liu and YW Wen and HY Lv and L Pan and J Shi and XF Tang, NANOSCALE RESEARCH LETTERS, 7, 1-7 (2012). (DOI: 10.1186/1556-276X-7-116) (abstract)
Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in alpha-Fe, MA Tschopp and KN Solanki and F Gao and X Sun and MA Khaleel and MF Horstemeyer, PHYSICAL REVIEW B, 85, 064108 (2012). (DOI: 10.1103/PhysRevB.85.064108) (abstract)
Computing Free Energy of a Large-Scale Allosteric Transition in Adenylate Kinase Using All Atom Explicit Solvent Simulations, DA Potoyan and PI Zhuravlev and GA Papoian, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 1709-1715 (2012). (DOI: 10.1021/jp209980b) (abstract)
Topology-dominated dynamic wetting of the precursor chain in a hydrophilic interior corner, QZ Yuan and YP Zhao, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 468, 310-322 (2012). (DOI: 10.1098/rspa.2011.0305) (abstract)
Free energy landscapes for homogeneous nucleation of ice for a monatomic water model, A Reinhardt and JPK Doye, JOURNAL OF CHEMICAL PHYSICS, 136, 054501 (2012). (DOI: 10.1063/1.3677192) (abstract)
Structure of a 2 degrees (010) Cu twist boundary interface and the segregation of vacancies and He atoms, E Martinez and JP Hirth and M Nastasi and A Caro, PHYSICAL REVIEW B, 85, 060101 (2012). (DOI: 10.1103/PhysRevB.85.060101) (abstract)
van der Waals density functional study of CO2 binding in zeolitic imidazolate frameworks, KG Ray and D Olmsted and N He and Y Houndonougbo and BB Laird and M Asta, PHYSICAL REVIEW B, 85, 085410 (2012). (DOI: 10.1103/PhysRevB.85.085410) (abstract)
Self-assembly of free-standing graphene nano-ribbons, ALJ Pang and V Sorkin and YW Zhang and DJ Srolovitz, PHYSICS LETTERS A, 376, 973-977 (2012). (DOI: 10.1016/j.physleta.2011.12.039) (abstract)
Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic, TA Pascal and ST Lin and WA Goddard and Y Jung, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 294-298 (2012). (DOI: 10.1021/jz201612y) (abstract)
Glass Forming Ability and Alloying Effect of a Noble-Metal-Based Glass Former, LGV Goncalves and CJ DaSilva and JP Rino, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 1356-1359 (2012). (DOI: 10.1021/jp208244n) (abstract)
Experimental and Computational Study of the Effect of Alcohols on the Solution and Adsorption Properties of a Nonionic Symmetric Triblock Copolymer, XM Liu and F He and C Salas and MA Pasquinelli and J Genzer and OJ Rojas, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 1289-1298 (2012). (DOI: 10.1021/jp207190c) (abstract)
Prediction of 3D elastic moduli and Poisson's ratios of pillared graphene nanostructures, S Sihn and V Varshney and AK Roy and BL Farmer, CARBON, 50, 603-611 (2012). (DOI: 10.1016/j.carbon.2011.09.019) (abstract)
Influence of chemisorption on the thermal conductivity of graphene nanoribbons, SK Chien and YT Yang and CK Chen, CARBON, 50, 421-428 (2012). (DOI: 10.1016/j.carbon.2011.08.056) (abstract)
Molecular dynamics simulation study of the growth of a rough amorphous carbon film by the grazing incidence of energetic carbon atoms, M Joe and MW Moon and J Oh and KH Lee and KR Lee, CARBON, 50, 404-410 (2012). (DOI: 10.1016/j.carbon.2011.08.053) (abstract)
Nanowire Failure: Long = Brittle and Short = Ductile, ZX Wu and YW Zhang and MH Jhon and HJ Gao and DJ Srolovitz, NANO LETTERS, 12, 910-914 (2012). (DOI: 10.1021/nl203980u) (abstract)
Molecular Dynamics Investigation of the Thermo-Responsive Polymer Poly(N-isopropylacrylamide), M Alaghemandi and E Spohr, MACROMOLECULAR THEORY AND SIMULATIONS, 21, 106-112 (2012). (DOI: 10.1002/mats.201100071) (abstract)
Specific Material Recognition by Small Peptides Mediated by the Interfacial Solvent Structure, J Schneider and LC Ciacchi, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 2407-2413 (2012). (DOI: 10.1021/ja210744g) (abstract)
Confined Water Dissociation in Microporous Defective Silicates: Mechanism, Dipole Distribution, and Impact on Substrate Properties, H Manzano and S Moeini and F Marinelli and ACT van Duin and FJ Ulm and RJM Pellenq, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 2208-2215 (2012). (DOI: 10.1021/ja209152n) (abstract)
Formation of twins in sapphire under shock wave loading: Atomistic simulations, AY Kuksin and AV Yanilkin, JOURNAL OF APPLIED PHYSICS, 111, 033513 (2012). (DOI: 10.1063/1.3681321) (abstract)
Mechanical Properties of Graphene Nanobuds: A Molecular Dynamics Study, YP Zheng and LQ Xu and ZY Fan and N Wei and Y Lu and ZG Huang, CURRENT NANOSCIENCE, 8, 89-96 (2012). (abstract)
A molecular dynamics implementation of the 3D Mercedes-Benz water model, T Hynninen and CL Dias and A Mkrtchyan and V Heinonen and M Karttunen and AS Foster and T Ala-Nissila, COMPUTER PHYSICS COMMUNICATIONS, 183, 363-369 (2012). (DOI: 10.1016/j.cpc.2011.09.008) (abstract)
Designing Nanoparticle Translocation through Membranes by Computer Simulations, HM Ding and WD Tian and YQ Ma, ACS NANO, 6, 1230-1238 (2012). (DOI: 10.1021/nn2038862) (abstract)
A deformation-fluctuation hybrid method for fast evaluation of elastic constants with many-body potentials, YB Zhen and CB Chu, COMPUTER PHYSICS COMMUNICATIONS, 183, 261-265 (2012). (DOI: 10.1016/j.cpc.2011.09.006) (abstract)
Effects of 3d Transition Metal Elements in the B2-FeAl Structure, PH Chen and T Tang and Y Long, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 43A, 757-762 (2012). (DOI: 10.1007/s11661-011-0893-7) (abstract)
Effect of Chain Stiffness on Nanoparticle Segregation in Polymer/Nanoparticle Blends Near a Substrate, V Padmanabhan and AL Frischknecht and ME Mackay, MACROMOLECULAR THEORY AND SIMULATIONS, 21, 98-105 (2012). (DOI: 10.1002/mats.201100048) (abstract)
Molecular dynamics simulations of nafion and sulfonated poly ether sulfone membranes II. Dynamic properties of water and hydronium, T Ohkubo and K Kidena and N Takimoto and A Ohira, JOURNAL OF MOLECULAR MODELING, 18, 533-540 (2012). (DOI: 10.1007/s00894-011-1091-7) (abstract)
Orientation dependence of the nucleation and growth of partial dislocations and possible twinning mechanisms in aluminum, NP Daphalapurkar and KT Ramesh, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 60, 277-294 (2012). (DOI: 10.1016/j.jmps.2011.10.009) (abstract)
Nitrogen doping and curvature effects on thermal conductivity of graphene: A non-equilibrium molecular dynamics study, B Mortazavi and A Rajabpour and S Ahzi and Y Remond and SMV Allaei, SOLID STATE COMMUNICATIONS, 152, 261-264 (2012). (DOI: 10.1016/j.ssc.2011.11.035) (abstract)
Thickness and chirality effects on tensile behavior of few-layer graphene by molecular dynamics simulations, B Mortazavi and Y Remond and S Ahzi and V Toniazzo, COMPUTATIONAL MATERIALS SCIENCE, 53, 298-302 (2012). (DOI: 10.1016/j.commatsci.2011.08.018) (abstract)
Modeling of radiation hardening in ferritic/martensitic steel using multi-scale approach, NN Kumar and PV Durgaprasad and BK Dutta and GK Dey, COMPUTATIONAL MATERIALS SCIENCE, 53, 258-267 (2012). (DOI: 10.1016/j.commatsci.2011.08.035) (abstract)
New interatomic potential for computation of mechanical and thermodynamic properties of uranium in a wide range of pressures and temperatures, DE Smirnova and SV Starikov and VV Stegailov, PHYSICS OF METALS AND METALLOGRAPHY, 113, 107-116 (2012). (DOI: 10.1134/S0031918X12020147) (abstract)
Core structure of a screw dislocation in Ti from density functional theory and classical potentials, M Ghazisaeidi and DR Trinkle, ACTA MATERIALIA, 60, 1287-1292 (2012). (DOI: 10.1016/j.actamat.2011.11.024) (abstract)
Gliding at interface during thin film buckling: A coupled atomistic/elastic approach, A Ruffini and J Durinck and J Colin and C Coupeau and J Grilhe, ACTA MATERIALIA, 60, 1259-1267 (2012). (DOI: 10.1016/j.actamat.2011.11.041) (abstract)
Shear induced chemical mixing in heterogeneous systems, Y Ashkenazy and NQ Vo and D Schwen and RS Averback and P Bellon, ACTA MATERIALIA, 60, 984-993 (2012). (DOI: 10.1016/j.actamat.2011.11.014) (abstract)
Dynamical behavior of the kink motion in carbon nanotubes, XY Li and KW Zhang and XY Peng and SM Li and XJ Tan and JX Zhong, EUROPEAN PHYSICAL JOURNAL B, 85, 64 (2012). (DOI: 10.1140/epjb/e2012-20769-y) (abstract)
Molecular dynamics simulation of ion focusing and crowdion formation in self-ion-irradiated Fe, D Chen and L Shao, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 272, 33-36 (2012). (DOI: 10.1016/j.nimb.2011.01.027) (abstract)
Variation of adhesive force in the nanoscale contact, FL Duan and GJ Wang and HB Qiu, ACTA PHYSICA SINICA, 61, 046801 (2012). (DOI: 10.7498/aps.61.046801) (abstract)
Molecular Dynamics Study of Slip Behaviors: Role of a Soft Attractive Tail, S Kim, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 60, 625-627 (2012). (DOI: 10.3938/jkps.60.625) (abstract)
Thickness of Hydroxyapatite Nanocrystal Controls Mechanical Properties of the Collagen-Hydroxyapatite Interface, Z Qin and A Gautieri and AK Nair and H Inbar and MJ Buehler, LANGMUIR, 28, 1982-1992 (2012). (DOI: 10.1021/la204052a) (abstract)
Shear viscosity enhancement in water-nanoparticle suspensions, G Balasubramanian and S Sen and IK Puri, PHYSICS LETTERS A, 376, 860-863 (2012). (DOI: 10.1016/j.physleta.2011.12.041) (abstract)
Accelerating molecular monte carlo simulations using distance and orientation-dependent energy tables: Tuning from atomistic accuracy to smoothed "coarse-grained" models, S Lettieri and DM Zuckerman, JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 268-275 (2012). (DOI: 10.1002/jcc.21970) (abstract)
Melting and superheating of sI methane hydrate: Molecular dynamics study, GS Smirnov and VV Stegailov, JOURNAL OF CHEMICAL PHYSICS, 136, 044523 (2012). (DOI: 10.1063/1.3679860) (abstract)
Modifying thermal transport in electrically conducting polymers: Effects of stretching and combining polymer chains, S Pal and G Balasubramanian and IK Puri, JOURNAL OF CHEMICAL PHYSICS, 136, 044901 (2012). (DOI: 10.1063/1.3678848) (abstract)
Dynamics of solvent-free grafted nanoparticles, A Chremos and AZ Panagiotopoulos and DL Koch, JOURNAL OF CHEMICAL PHYSICS, 136, 044902 (2012). (DOI: 10.1063/1.3679442) (abstract)
Fast protocol for equilibration of entangled and branched polymer chains, YR Sliozberg and JW Andzelm, CHEMICAL PHYSICS LETTERS, 523, 139-143 (2012). (DOI: 10.1016/j.cplett.2011.12.040) (abstract)
Shock-Induced Inelastic Deformation in Oriented Crystalline Pentaerythritol Tetranitrate, RM Eason and TD Sewell, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 2226-2239 (2012). (DOI: 10.1021/jp206826d) (abstract)
Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions, N Goldman and LE Fried, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 2198-2204 (2012). (DOI: 10.1021/jp206768x) (abstract)
Multiscale modeling of size-dependent elastic properties of carbon nanotube/polymer nanocomposites with interfacial imperfections, S Yang and S Yu and W Kyoung and DS Han and M Cho, POLYMER, 53, 623-633 (2012). (DOI: 10.1016/j.polymer.2011.11.052) (abstract)
Properties of Random Block Copolymer Morphologies: Molecular Dynamics and Single-Chain-in-Mean-Field Simulations, B Steinmuller and M Muller and KR Hambrecht and GD Smith and D Bedrov, MACROMOLECULES, 45, 1107-1117 (2012). (DOI: 10.1021/ma202311e) (abstract)
Enhancing and tuning phonon transport at vibrationally mismatched solid-solid interfaces, TS English and JC Duda and JL Smoyer and DA Jordan and PM Norris and LV Zhigilei, PHYSICAL REVIEW B, 85, 035438 (2012). (DOI: 10.1103/PhysRevB.85.035438) (abstract)
Synthesis of single-component metallic glasses by thermal spray of nanodroplets on amorphous substrates, Q An and SN Luo and WA Goddard and WZ Han and B Arman and WL Johnson, APPLIED PHYSICS LETTERS, 100, 041909 (2012). (DOI: 10.1063/1.3675909) (abstract)
An adaptive hierarchical domain decomposition method for parallel contact dynamics simulations of granular materials, Z Shojaaee and MR Shaebani and L Brendel and J Torok and DE Wolf, JOURNAL OF COMPUTATIONAL PHYSICS, 231, 612-628 (2012). (DOI: 10.1016/j.jcp.2011.09.024) (abstract)
Improbability of Void Growth in Aluminum via Dislocation Nucleation under Typical Laboratory Conditions, LD Nguyen and DH Warner, PHYSICAL REVIEW LETTERS, 108, 035501 (2012). (DOI: 10.1103/PhysRevLett.108.035501) (abstract)
Role of Confinement and Surface Affinity on Filling Mechanisms and Sorption Hysteresis of Water in Nanopores, E de la Llave and V Molinero and DA Scherlis, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 1833-1840 (2012). (DOI: 10.1021/jp206580z) (abstract)
Rheology of Ring Polymer Melts: From Linear Contaminants to Ring-Linear Blends, JD Halverson and GS Grest and AY Grosberg and K Kremer, PHYSICAL REVIEW LETTERS, 108, 038301 (2012). (DOI: 10.1103/PhysRevLett.108.038301) (abstract)
Energy-based yield criterion for PMMA from large-scale molecular dynamics simulations, E Jaramillo and N Wilson and S Christensen and J Gosse and A Strachan, PHYSICAL REVIEW B, 85, 024114 (2012). (DOI: 10.1103/PhysRevB.85.024114) (abstract)
A Many-Body Dissipative Particle Dynamics Study of Forced Water-Oil Displacement in Capillary, C Chen and L Zhuang and XF Li and JF Dong and JT Lu, LANGMUIR, 28, 1330-1336 (2012). (DOI: 10.1021/la204207s) (abstract)
Layer-by-Layer Assembly of Polyelectrolyte Chains and Nanoparticles on Nanoporous Substrates: Molecular Dynamics Simulations, JMY Carrillo and AV Dobrynin, LANGMUIR, 28, 1531-1538 (2012). (DOI: 10.1021/la203940w) (abstract)
Mechanical properties of nanocrystalline copper under thermal load, Y Choi and Y Park and S Hyun, PHYSICS LETTERS A, 376, 758-762 (2012). (DOI: 10.1016/j.physleta.2011.12.027) (abstract)
Theoretical study of breaking and slipping processes for HMX/graphite interface, Y Long and YG Liu and FD Nie and J Chen, APPLIED SURFACE SCIENCE, 258, 2384-2392 (2012). (DOI: 10.1016/j.apsusc.2011.10.052) (abstract)
Molecular dynamics study of vapor-liquid equilibria and transport properties of sodium and lithium based on EAM potentials, AK Metya and A Hens and JK Singh, FLUID PHASE EQUILIBRIA, 313, 16-24 (2012). (DOI: 10.1016/j.fluid.2011.08.026) (abstract)
Molecular dynamics simulations of ramp-compressed copper, A Higginbotham and J Hawreliak and EM Bringa and G Kimminau and N Park and E Reed and BA Remington and JS Wark, PHYSICAL REVIEW B, 85, 024112 (2012). (DOI: 10.1103/PhysRevB.85.024112) (abstract)
Computer Simulations of Gas Diffusion in Polystyrene-C-60 Fullerene Nanocomposites Using Trajectory Extending Kinetic Monte Carlo Method, B Hanson and V Pryamitsyn and V Ganesan, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 95-103 (2012). (DOI: 10.1021/jp209294t) (abstract)
Exohedral Hydrogen Chemisorption on a Carbon Nanotube: The Clustering Effect, W Andreoni and A Curioni and JMH Kroes and F Pietrucci and O Groning, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 269-275 (2012). (DOI: 10.1021/jp208501b) (abstract)
Ionic Aggregate Structure in Ionomer Melts: Effect of Molecular Architecture on Aggregates and the Ionomer Peak, LM Hall and ME Seitz and KI Winey and KL Opper and KB Wagener and MJ Stevens and AL Frischknecht, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 574-587 (2012). (DOI: 10.1021/ja209142b) (abstract)
Deformation and spallation of shocked Cu bicrystals with Sigma 3 coherent and symmetric incoherent twin boundaries, WZ Han and Q An and SN Luo and TC Germann and DL Tonks and WA Goddard, PHYSICAL REVIEW B, 85, 024107 (2012). (DOI: 10.1103/PhysRevB.85.024107) (abstract)
Temperature-pressure-induced solid-solid < 100 > to < 110 > reorientation in FCC metallic nanowire: a molecular dynamic study, VK Sutrakar and DR Mahapatra and ACR Pillai, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 015401 (2012). (DOI: 10.1088/0953-8984/24/1/015401) (abstract)
Interatomic potential for uranium in a wide range of pressures and temperatures, DE Smirnova and SV Starikov and VV Stegailov, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, 015702 (2012). (DOI: 10.1088/0953-8984/24/1/015702) (abstract)
Computational study on entanglement length and pore size of carbon nanotube buckypaper, Y Li and M Kroger, APPLIED PHYSICS LETTERS, 100, 021907 (2012). (DOI: 10.1063/1.3675912) (abstract)
Understanding controls on interfacial wetting at epitaxial graphene: Experiment and theory, H Zhou and P Ganesh and V Presser and MCF Wander and P Fenter and PRC Kent and DE Jiang and AA Chialvo and J McDonough and KL Shuford and Y Gogotsi, PHYSICAL REVIEW B, 85, 035406 (2012). (DOI: 10.1103/PhysRevB.85.035406) (abstract)
Molecular dynamics simulation of crack tip processes in ceria and gadolinia doped ceria, Y Sun and YJ Chen and YZ Liu and GY Kang, COMPUTATIONAL MATERIALS SCIENCE, 51, 181-193 (2012). (DOI: 10.1016/j.commatsci.2011.07.022) (abstract)
A small-angle X-ray scattering study and molecular dynamics simulation of microvoid evolution during the tensile deformation of carbon fibers, CZ Zhu and XF Liu and XL Yu and N Zhao and JH Liu and J Xu, CARBON, 50, 235-243 (2012). (DOI: 10.1016/j.carbon.2011.08.040) (abstract)
Helium bubble precipitation at dislocation networks, J Hetherly and E Martinez and ZF Di and M Nastasi and A Caro, SCRIPTA MATERIALIA, 66, 17-20 (2012). (DOI: 10.1016/j.scriptamat.2011.09.027) (abstract)
Simulations of the structure and dynamics of nanoparticle-based ionic liquids, BB Hong and A Chremos and AZ Panagiotopoulos, FARADAY DISCUSSIONS, 154, 29-40 (2012). (DOI: 10.1039/c1fd00076d) (abstract)
Atomistic simulation study of < 1 1 0 > dislocations in strontium titanate, P Hirel and M Mrovec and C Elsasser, ACTA MATERIALIA, 60, 329-338 (2012). (DOI: 10.1016/j.actamat.2011.09.049) (abstract)
Effects of spherical fullerene nanoparticles on a dipalmitoyl phosphatidylcholine lipid monolayer: a coarse grain molecular dynamics approach, CC Chiu and W Shinoda and RH DeVane and SO Nielsen, SOFT MATTER, 8, 9610-9616 (2012). (DOI: 10.1039/c2sm26357b) (abstract)
The fundamental role of flexibility on the strength of molecular binding, C Forrey and JF Douglas and MK Gilson, SOFT MATTER, 8, 6385-6392 (2012). (DOI: 10.1039/c2sm25160d) (abstract)
Self-assembly of artificial microtubules, SF Cheng and A Aggarwal and MJ Stevens, SOFT MATTER, 8, 5666-5678 (2012). (DOI: 10.1039/c2sm25068c) (abstract)
Lubricant evolution and depletion under laser heating: a molecular dynamics study, Y Li and CH Wong and B Li and SK Yu and W Hua and WD Zhou, SOFT MATTER, 8, 5649-5657 (2012). (DOI: 10.1039/c2sm07326a) (abstract)
A simulation study of the self-assembly of coarse-grained skin lipids, KR Hadley and C McCabe, SOFT MATTER, 8, 4802-4814 (2012). (DOI: 10.1039/c2sm07204a) (abstract)
Molecular theory of solvation for supramolecules and soft matter structures: application to ligand binding, ion channels, and oligomeric polyelectrolyte gelators, A Kovalenko and AE Kobryn and S Gusarov and O Lyubimova and XJ Liu and N Blinov and M Yoshida, SOFT MATTER, 8, 1508-1520 (2012). (DOI: 10.1039/c1sm06542d) (abstract)
Melting of polymer nanocrystals: a comparison between experiments and simulation, N Metatla and S Palato and B Commarieu and JP Claverie and A Soldera, SOFT MATTER, 8, 347-352 (2012). (DOI: 10.1039/c1sm06446k) (abstract)
REACTIVE MOLECULAR DYNAMICS: NUMERICAL METHODS AND ALGORITHMIC TECHNIQUES, HM Aktulga and SA Pandit and ACT van Duin and AY Grama, SIAM JOURNAL ON SCIENTIFIC COMPUTING, 34, C1-C23 (2012). (DOI: 10.1137/100808599) (abstract)
Models, algorithms and validation for opensource DEM and CFD-DEM, C Kloss and C Goniva and A Hager and S Amberger and S Pirker, PROGRESS IN COMPUTATIONAL FLUID DYNAMICS, 12, 140-152 (2012). (DOI: 10.1504/PCFD.2012.047457) (abstract)
Modeling thermoelectric transport in organic materials, D Wang and W Shi and JM Chen and JY Xi and ZG Shuai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 16505-16520 (2012). (DOI: 10.1039/c2cp42710a) (abstract)
Thermoelectric properties of armchair and zigzag silicene nanoribbons, L Pan and HJ Liu and XJ Tan and HY Lv and J Shi and XF Tang and G Zheng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 13588-13593 (2012). (DOI: 10.1039/c2cp42645e) (abstract)
The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations, Y Zhang and EJ Maginn, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 12157-12164 (2012). (DOI: 10.1039/c2cp41964e) (abstract)
Water diffusion inside carbon nanotubes: mutual effects of surface and confinement, YG Zheng and HF Ye and ZQ Zhang and HW Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 964-971 (2012). (DOI: 10.1039/c1cp22622c) (abstract)
Stacking faults and partial dislocations in graphene, MP Ariza and R Serrano and JP Mendez and M Ortiz, PHILOSOPHICAL MAGAZINE, 92, 2004-2021 (2012). (DOI: 10.1080/14786435.2012.657254) (abstract)
Extended graphynes: simple scaling laws for stiffness, strength and fracture, SW Cranford and DB Brommer and MJ Buehler, NANOSCALE, 4, 7797-7809 (2012). (DOI: 10.1039/c2nr31644g) (abstract)
Size-dependent melting behavior of iron nanoparticles by replica exchange molecular dynamics, Q Shu and Y Yang and YT Zhai and DY Sun and HJ Xiang and XG Gong, NANOSCALE, 4, 6307-6311 (2012). (DOI: 10.1039/c2nr30853c) (abstract)
Mechanical properties of polygonal carbon nanotubes, L Huang and DP Cao, NANOSCALE, 4, 5420-5424 (2012). (DOI: 10.1039/c2nr31264f) (abstract)
Surface-structure-regulated penetration of nanoparticles across a cell membrane, YF Li and XJ Li and ZH Li and HJ Gao, NANOSCALE, 4, 3768-3775 (2012). (DOI: 10.1039/c2nr30379e) (abstract)
Interactions between Janus particles and membranes, HM Ding and YQ Ma, NANOSCALE, 4, 1116-1122 (2012). (DOI: 10.1039/c1nr11425e) (abstract)
Knitted graphene-nanoribbon sheet: a mechanically robust structure, N Wei and ZY Fan and LQ Xu and YP Zheng and HQ Wang and JC Zheng, NANOSCALE, 4, 785-791 (2012). (DOI: 10.1039/c1nr11200g) (abstract)
Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, G Guevara-Carrion and H Hasse and J Vrabec, MULTISCALE MOLECULAR METHODS IN APPLIED CHEMISTRY, 307, 201-249 (2012). (DOI: 10.1007/128_2011_164) (abstract)
Orbital-free density functional theory simulations of dislocations in magnesium, I Shin and EA Carter, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 015006 (2012). (DOI: 10.1088/0965-0393/20/1/015006) (abstract)
Tunable nanomechanics of protein disulfide bonds in redox microenvironments, S Keten and CC Chou and ACT van Duin and MJ Buehler, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 5, 32-40 (2012). (DOI: 10.1016/j.jmbbm.2011.08.017) (abstract)
A molecular dynamics investigation of the mechanical properties of graphene nanochains, YP Zheng and LQ Xu and ZY Fan and N Wei and ZG Huang, JOURNAL OF MATERIALS CHEMISTRY, 22, 9798-9805 (2012). (DOI: 10.1039/c2jm16626g) (abstract)
Graphene-nanotube 3D networks: intriguing thermal and mechanical properties, LQ Xu and N Wei and YP Zheng and ZY Fan and HQ Wang and JC Zheng, JOURNAL OF MATERIALS CHEMISTRY, 22, 1435-1444 (2012). (DOI: 10.1039/c1jm13799a) (abstract)
On the three-term kinetic friction law in nanotribological systems, A Vernes and S Eder and G Vorlaufer and G Betz, FARADAY DISCUSSIONS, 156, 173-196 (2012). (DOI: 10.1039/c2fd00120a) (abstract)
Exploring the influence of organic species on pre- and post-nucleation calcium carbonate, P Raiteri and R Demichelis and JD Gale and M Kellermeier and D Gebauer and D Quigley and LB Wright and TR Walsh, FARADAY DISCUSSIONS, 159, 61-85 (2012). (DOI: 10.1039/c2fd20052j) (abstract)
Molecular dynamics simulation model for the quantitative assessment of tool wear during single point diamond turning of cubic silicon carbide, S Goel and XC Luo and RL Reuben, COMPUTATIONAL MATERIALS SCIENCE, 51, 402-408 (2012). (DOI: 10.1016/j.commatsci.2011.07.052) (abstract)
ms2: A Molecular Simulation Tool for Thermodynamic Properties, S Deublein and B Eckl and J Stoll and SV Lishchuk and G Guevara-Carrion and CW Glass and T Merker and M Bernreuther and H Hasse and J Vrabec, CHEMIE INGENIEUR TECHNIK, 84, 114-120 (2012). (DOI: 10.1002/cite.201100079) (abstract)
Coarse-Grained Simulations of the Effects of Chain Length, Solvent Quality, and Chemical Defects on the Solution-Phase Morphology of MEH- PPV Conjugated Polymers, M Chiu and TW Kee and DM Huang, AUSTRALIAN JOURNAL OF CHEMISTRY, 65, 463-471 (2012). (DOI: 10.1071/CH12029) (abstract)
Biomolecular Simulation: A Computational Microscope for Molecular Biology, RO Dror and RM Dirks and JP Grossman and HF Xu and DE Shaw, ANNUAL REVIEW OF BIOPHYSICS, VOL 41, 41, 429-452 (2012). (DOI: 10.1146/annurev- biophys-042910-155245 biophys-042910-155245) (abstract)
Glassy dynamics of crystallite formation: The role of covalent bonds, RS Hoy and CS O'Hern, SOFT MATTER, 8, 1215-1225 (2012). (DOI: 10.1039/c1sm05741c) (abstract)
Ab initio calculations of the melting temperatures of refractory bcc metals, LG Wang and A van de Walle, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 1529-1534 (2012). (DOI: 10.1039/c1cp23036k) (abstract)
Effect of material damage on the spallation threshold of single crystal copper: a molecular dynamics study, S Rawat and M Warrier and S Chaturvedi and VM Chavan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 015012 (2012). (DOI: 10.1088/0965-0393/20/1/015012) (abstract)
A reactive force field for lithium-aluminum silicates with applications to eucryptite phases, B Narayanan and ACT van Duin and BB Kappes and IE Reimanis and CV Ciobanu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 015002 (2012). (DOI: 10.1088/0965-0393/20/1/015002) (abstract)
Developing a second nearest-neighbor modified embedded atom method interatomic potential for lithium, ZW Cui and F Gao and ZH Cui and JM Qu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, 015014 (2012). (DOI: 10.1088/0965-0393/20/1/015014) (abstract)
Interaction of Edge Dislocation With Stacking Fault Tetrahedron in Cu, JF Jin and HC Huang, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY- TRANSACTIONS OF THE ASME, 134, 011007 (2012). (DOI: 10.1115/1.4005266) (abstract)
Scattering amplitudes and static atomic correction factors for the composition-sensitive 002 reflection in sphalerite ternary III-V and II- VI semiconductors, M Schowalter and K Muller and A Rosenauer, ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 68, 68-76 (2012). (DOI: 10.1107/S0108767311037779) (abstract)
Atomic collision cascades on void evolution in vanadium, SZ Xu and ZM Hao and YQ Su and WJ Hu and Y Yu and Q Wan, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 167, 12-25 (2012). (DOI: 10.1080/10420150.2011.613393) (abstract)
Molecular dynamics studies in nanoscale liquid structures: geometry and thermal effects on nanojet development, N Gopan and SP Sathian, MOLECULAR SIMULATION, 38, 179-188 (2012). (DOI: 10.1080/08927022.2011.613382) (abstract)
Harmonics generation in ultra-thin nanofilms irradiated by intense nonrelativistic laser pulses, P Korneev, LASER PHYSICS, 22, 184-194 (2012). (DOI: 10.1134/S1054660X11230095) (abstract)
Molecular dynamics simulation of nano-scale interfacial friction characteristic for different tribopair systems, EQ Lin and LS Niu and HJ Shi and Z Duan, APPLIED SURFACE SCIENCE, 258, 2022-2028 (2012). (DOI: 10.1016/j.apsusc.2011.04.117) (abstract)
Molecular dynamics study on the nano-void growth and coalescence at grain boundary, EQ Lin and LS Niu and HJ Shi and Z Duan, SCIENCE CHINA- PHYSICS MECHANICS & ASTRONOMY, 55, 86-93 (2012). (DOI: 10.1007/s11433-011-4527-2) (abstract)
Ordered regular pentagons for semiflexible polymers on soft elastic shells, D Zhang and AH Chai and XH Wen and LL He and LX Zhang and HJ Liang, SOFT MATTER, 8, 2152-2158 (2012). (DOI: 10.1039/c1sm06653f) (abstract)
Dynamics of virial stress in gold lattice after crack initiation, N Kumar and K Pochiraju, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 226, 359-366 (2012). (DOI: 10.1177/0954406211429897) (abstract)
Do monovalent mobile ions affect DNA's flexibility at high salt content?, A Savelyev, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 2250-2254 (2012). (DOI: 10.1039/c2cp23499h) (abstract)
Mechanically driven grain boundary relaxation: a mechanism for cyclic hardening in nanocrystalline Ni, TJ Rupert and CA Schuh, PHILOSOPHICAL MAGAZINE LETTERS, 92, 20-28 (2012). (DOI: 10.1080/09500839.2011.619507) (abstract)
A computational and experimental investigation of the mechanical properties of single ZnTe nanowires, K Davami and B Mortazavi and HM Ghassemi and RS Yassar and JS Lee and Y Remond and M Meyyappan, NANOSCALE, 4, 897-903 (2012). (DOI: 10.1039/c2nr11593j) (abstract)
PROGRESS IN ADVANCED MATERIALS UNDER EXTREME CONDITIONS FOR NUCLEAR FUSION TECHNOLOGY, S Cuesta-Lopez and JM Perlado, FUSION SCIENCE AND TECHNOLOGY, 61, 385-390 (2012). (DOI: 10.13182/FST12-A13450) (abstract)
MOLECULAR DYNAMICS SIMULATIONS OF LEAD AND LITHIUM IN LIQUID PHASE, A Fraile and S Cuesta-Lopez and JM Perlado, FUSION SCIENCE AND TECHNOLOGY, 61, 77-82 (2012). (DOI: 10.13182/FST12-A13400) (abstract)
Crystal growth velocity in deeply undercooled Ni-Si alloys, YJ Lu, PHILOSOPHICAL MAGAZINE LETTERS, 92, 56-66 (2012). (DOI: 10.1080/09500839.2011.630687) (abstract)
Silicon nanowire reinforced by single-walled carbon nanotube and its applications to anti-pulverization electrode in lithium ion battery, JL Zang and YP Zhao, COMPOSITES PART B-ENGINEERING, 43, 76-82 (2012). (DOI: 10.1016/j.compositesb.2011.04.034) (abstract)
Effects of thermodynamic ensembles and mineral surfaces on interfacial water structure, TR Zeitler and JA Greathouse and RT Cygan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 1728-1734 (2012). (DOI: 10.1039/c2cp22593j) (abstract)
Elongation behavior and local amorphization of metallic nanowire with glassy shell and crystalline core, K Zhang and PC Si and H Li and YF Li and HQ Yu and YY Jiang, EPL, 97, 26005 (2012). (DOI: 10.1209/0295-5075/97/26005) (abstract)
Force-Field Derivation and Atomistic Simulation of HMX/Graphite Interface and Polycrystal Systems, Y Long and YG Liu and FD Nie and J Chen, COMMUNICATIONS IN THEORETICAL PHYSICS, 57, 102-114 (2012). (DOI: 10.1088/0253-6102/57/1/16) (abstract)
SADDLE NODE SCALING ON APPROACH TO DISLOCATION NUCLEATION, A Hasan and CE Maloney, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 10, 101-108 (2012). (abstract)
Atomistic modeling of micromechanisms and T-stress effects in fracture of iron, CH Ersland and C Thaulow and IR Vatne and E Ostby, ENGINEERING FRACTURE MECHANICS, 79, 180-190 (2012). (DOI: 10.1016/j.engfracmech.2011.10.012) (abstract)
MEAN FORCE SIMULATION OF THE ADSORPTION OF AQUEOUS DILUTE SOLUTIONS, S Leroch and M Wendland and J Fischer, SOFT MATERIALS, 10, 153-178 (2012). (DOI: 10.1080/1539445X.2011.599707) (abstract)
Ion exclusion and electrokinetic effects resulting from electro-osmotic flow of salt solutions in charged silica nanopores, NR Haria and CD Lorenz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 5935-5944 (2012). (DOI: 10.1039/c2cp00013j) (abstract)
A method to calculate the thermal conductivity of HMX under high pressure, Y Long and YG Liu and FD Nie and J Chen, PHILOSOPHICAL MAGAZINE, 92, 1023-1045 (2012). (DOI: 10.1080/14786435.2011.637981) (abstract)
Effect of vacancies on incipient plasticity during contact loading, I Salehinia and V Perez and DF Bahr, PHILOSOPHICAL MAGAZINE, 92, 550-570 (2012). (DOI: 10.1080/14786435.2011.628635) (abstract)
Multiple hydrogen trapping at monovacancies, E Hayward and B Beeler and C Deo, PHILOSOPHICAL MAGAZINE LETTERS, 92, 217-225 (2012). (DOI: 10.1080/09500839.2012.657702) (abstract)
Surface effect on the screw dislocation mobility over the Peierls barrier, X Cheng and Y Shen and L Zhang and XH Liu, PHILOSOPHICAL MAGAZINE LETTERS, 92, 270-277 (2012). (DOI: 10.1080/09500839.2012.669053) (abstract)
Multi-timescale investigation of radiation damage near TiO2 rutile grain boundaries, XM Bai and BP Uberuaga, PHILOSOPHICAL MAGAZINE, 92, 1469-1498 (2012). (DOI: 10.1080/14786435.2011.648229) (abstract)
Molecular dynamics study of the milling-induced allotropic transformation in cobalt, KO Hara and E Yamasue and H Okumura and KN Ishihara, PHILOSOPHICAL MAGAZINE, 92, 2117-2129 (2012). (DOI: 10.1080/14786435.2012.669058) (abstract)
Saddles, twists, and curls: shape transitions in freestanding nanoribbons, HL Wang and M Upmanyu, NANOSCALE, 4, 3620-3624 (2012). (DOI: 10.1039/c2nr00011c) (abstract)
Self-assembly of nanorods on soft elastic shells, XH Wen and D Zhang and AH Chai and LL He and SY Ran and LX Zhang, SOFT MATTER, 8, 6706-6712 (2012). (DOI: 10.1039/c2sm25477h) (abstract)
THE MULTISCALE COARSE-GRAINING METHOD, LY Lu and GA Voth, ADVANCES IN CHEMICAL PHYSICS, VOL 149, 149, 47-81 (2012). (abstract)
A STOCHASTIC MULTISCALE COUPLING SCHEME TO ACCOUNT FOR SAMPLING NOISE IN ATOMISTIC-TO-CONTINUUM SIMULATIONS, M Salloum and K Sargsyan and R Jones and B Debusschere and HN Najm and H Adalsteinsson, MULTISCALE MODELING & SIMULATION, 10, 550-584 (2012). (DOI: 10.1137/110844404) (abstract)
Viscoelasticity of carbon nanotube buckypaper: zipping-unzipping mechanism and entanglement effects, Y Li and M Kroger, SOFT MATTER, 8, 7822-7830 (2012). (DOI: 10.1039/c2sm25561h) (abstract)
A chemical route to control molecular mobility on graphene, M Jafary- Zadeh and CD Reddy and YW Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 10533-10539 (2012). (DOI: 10.1039/c2cp41334e) (abstract)
Selective hydrogen purification through graphdiyne under ambient temperature and pressure, SW Cranford and MJ Buehler, NANOSCALE, 4, 4587-4593 (2012). (DOI: 10.1039/c2nr30921a) (abstract)
Evolution of graphene nanoribbons under low-voltage electron irradiation, WP Zhu and HT Wang and W Yang, NANOSCALE, 4, 4555-4561 (2012). (DOI: 10.1039/c2nr30648d) (abstract)
Responsive polymer conformation and resulting permeability of clay- polymer nanocomposites, S Kim and AM Palomino and CM Colina, MOLECULAR SIMULATION, 38, 723-734 (2012). (DOI: 10.1080/08927022.2012.678346) (abstract)
Inherent structure analysis of defect thermodynamics and melting in silicon, AM Nieves and CY Chuang and T Sinno, MOLECULAR SIMULATION, 38, 659-670 (2012). (DOI: 10.1080/08927022.2012.690874) (abstract)
A classification scheme for the stacking of two-dimensional boronate ester-linked covalent organic frameworks, BT Koo and WR Dichtel and P Clancy, JOURNAL OF MATERIALS CHEMISTRY, 22, 17460-17469 (2012). (DOI: 10.1039/c2jm32009f) (abstract)
The interaction of a screw dislocation with point defects in bcc iron, E Hayward and C Deo and BP Uberuaga and CN Tome, PHILOSOPHICAL MAGAZINE, 92, 2759-2778 (2012). (DOI: 10.1080/14786435.2012.674646) (abstract)
Theory, modelling and simulation in origins of life studies, PV Coveney and JB Swadling and JAD Wattis and HC Greenwell, CHEMICAL SOCIETY REVIEWS, 41, 5430-5446 (2012). (DOI: 10.1039/c2cs35018a) (abstract)
Generalized stacking fault energy surfaces in the molecular crystal alpha RDX, LB Munday and SD Solares and PW Chung, PHILOSOPHICAL MAGAZINE, 92, 3036-3050 (2012). (DOI: 10.1080/14786435.2012.685191) (abstract)
A novel nano-configuration for thermoelectrics: helicity induced thermal conductivity reduction in nanowires, V Varshney and AK Roy and DS Dudis and J Lee and BL Farmer, NANOSCALE, 4, 5009-5016 (2012). (DOI: 10.1039/c2nr30602f) (abstract)
ReaxFF MOLECULAR DYNAMICS STUDY OF INITIAL MECHANISM OF JP-10 COMBUSTION, F Guo and XL Cheng and H Zhang, COMBUSTION SCIENCE AND TECHNOLOGY, 184, 1233-1243 (2012). (DOI: 10.1080/00102202.2012.679714) (abstract)
Density of States-Based Molecular Simulations, S Singh and M Chopra and JJ de Pablo, ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 3, 3, 369-394 (2012). (DOI: 10.1146/annurev- chembioeng-062011-081032 chembioeng-062011-081032) (abstract)
Molecular Origins of Homogeneous Crystal Nucleation, P Yi and GC Rutledge, ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 3, 3, 157-182 (2012). (DOI: 10.1146/annurev- chembioeng-062011-081029 chembioeng-062011-081029) (abstract)
Mechanistic study of droplets coalescence in Pickering emulsions, H Fan and A Striolo, SOFT MATTER, 8, 9533-9538 (2012). (DOI: 10.1039/c2sm26416a) (abstract)
Role of surface ligands in nanoparticle permeation through a model membrane: a coarse-grained molecular dynamics simulations study, B Song and HJ Yuan and CJ Jameson and S Murad, MOLECULAR PHYSICS, 110, 2181-2195 (2012). (DOI: 10.1080/00268976.2012.668964) (abstract)
Water Sheared by Charged Graphene Sheets, HF Ye and HW Zhang and ZQ Zhang and YG Zheng, JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY, 26, 1897-1908 (2012). (DOI: 10.1163/156856111X600163) (abstract)
Signatures of the Rayleigh-Plateau Instability Revealed by Imposing Synthetic Perturbations on Nanometer-Sized Liquid Metals on Substrates, J Fowlkes and S Horton and M Fuentes-Cabrera and PD Rack, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51, 8768-8772 (2012). (DOI: 10.1002/anie.201202113) (abstract)
Cluster-ion bombardment studies to reveal the amorphization mode in strained Si0.8Ge0.2, MS Martin and D Chen and PE Thompson and XM Wang and WK Chu and T Cagin and L Shao, PHILOSOPHICAL MAGAZINE LETTERS, 92, 625-632 (2012). (DOI: 10.1080/09500839.2012.705034) (abstract)
Precipitate strengthening in nanostructured metallic material composites, N Abdolrahim and IN Mastorakos and HM Zbib, PHILOSOPHICAL MAGAZINE LETTERS, 92, 597-607 (2012). (DOI: 10.1080/09500839.2012.704153) (abstract)
Brittle ductile transition in carbon nanotube bundles, CF Cornwell and CR Welch, MOLECULAR SIMULATION, 38, 1032-1037 (2012). (DOI: 10.1080/08927022.2012.685940) (abstract)
Analytical model of dislocation nucleation on a near-surface void under tensile surface stress, AS Pohjonen and F Djurabekova and A Kuronen and SP Fitzgerald and K Nordlund, PHILOSOPHICAL MAGAZINE, 92, 3994-4010 (2012). (DOI: 10.1080/14786435.2012.700415) (abstract)
Temperature dependence of the structure and shear response of a Sigma 11 asymmetric tilt grain boundary in copper from molecular-dynamics, SJ Fensin and M Asta and RG Hoagland, PHILOSOPHICAL MAGAZINE, 92, 4320-4333 (2012). (DOI: 10.1080/14786435.2012.705911) (abstract)
Shape, chirality and internal order of freely suspended nematic nanodroplets, D Vanzo and M Ricci and R Berardi and C Zannoni, SOFT MATTER, 8, 11790-11800 (2012). (DOI: 10.1039/c2sm27114a) (abstract)
Highly Efficient Benzannulation of Poly(phenylene ethynylene)s, H Arslan and JD Saathoff and DN Bunck and P Clancy and WR Dichtel, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51, 12051-12054 (2012). (DOI: 10.1002/anie.201206964) (abstract)
UNCERTAINTY QUANTIFICATION IN MD SIMULATIONS. PART I: FORWARD PROPAGATION, F Rizzi and HN Najm and BJ Debusschere and K Sargsyan and M Salloum and H Adalsteinsson and OM Knio, MULTISCALE MODELING & SIMULATION, 10, 1428-1459 (2012). (DOI: 10.1137/110853169) (abstract)
Thermal expansion behaviors and phase transitions of HMX polymorphs via ReaxFF molecular dynamics simulations, TT Zhou and FL Huang, ACTA PHYSICA SINICA, 61, 246501 (2012). (DOI: 10.7498/aps.61.246501) (abstract)
Thirty-five years of biomolecular simulation: development of methodology, force fields and software, WF van Gunsteren and J Dolenc, MOLECULAR SIMULATION, 38, 1271-1281 (2012). (DOI: 10.1080/08927022.2012.701744) (abstract)
Shear viscosity of linear alkanes through molecular simulations: quantitative tests for n-decane and n-hexadecane, RS Payal and S Balasubramanian and I Rudra and K Tandon and I Mahlke and D Doyle and R Cracknell, MOLECULAR SIMULATION, 38, 1234-1241 (2012). (DOI: 10.1080/08927022.2012.702423) (abstract)
Analysis of the solvation structure of rubidium bromide under nanoconfinement, KA Phillips and JC Palmer and KE Gubbins, MOLECULAR SIMULATION, 38, 1209-1220 (2012). (DOI: 10.1080/08927022.2012.713484) (abstract)
Molecular Dynamics Simulation for the Bonding Energy of Metal-SWNT Interface, YH Zhang and ZL Hu and Y Zhang and LL Ye and JH Liu, 2011 12TH INTERNATIONAL CONFERENCE ON ELECTRONIC PACKAGING TECHNOLOGY AND HIGH DENSITY PACKAGING (ICEPT-HDP), 506-509 (2011). (abstract)
Multiscale Simulation of Hydroxide Solvation and Transport in Anion Exchange Membranes, GE Lindberg and C Knight and R Jorn and JF Dama and GA Voth, POLYMER ELECTROLYTE FUEL CELLS 11, 41, 1785-1793 (2011). (DOI: 10.1149/1.3635710) (abstract)
Exploration of the Defect's Effect on the Mechanical Properties of Different Orientated Nanowires, HF Zhan and YT Gu, MECHATRONICS AND MATERIALS PROCESSING I, PTS 1-3, 328-330, 1239-1244 (2011). (DOI: 10.4028/www.scientific.net/AMR.328-330.1239) (abstract)
libhashckpt: Hash-Based Incremental Checkpointing Using GPU's, KB Ferreira and R Riesen and R Brighwelll and P Bridges and D Arnold, RECENT ADVANCES IN THE MESSAGE PASSING INTERFACE, 6960, 272-+ (2011). (abstract)
Molecular Dynamics Simulations of Crystal Copper: Bulk Modulus and Shocks, M Warrier and S Rawat and S Chaturvedi, SOLID STATE PHYSICS: PROCEEDINGS OF THE 55TH DAE SOLID STATE PHYSICS SYMPOSIUM 2010, PTS A AND B, 1349, 95-96 (2011). (DOI: 10.1063/1.3605754) (abstract)
Effect of Temperature on the Void Nucleation and Growth Parameters for Single Crystal Copper, S Rawat and M Warrier and S Chaturvedi and VM Chavan, SOLID STATE PHYSICS: PROCEEDINGS OF THE 55TH DAE SOLID STATE PHYSICS SYMPOSIUM 2010, PTS A AND B, 1349, 87-+ (2011). (DOI: 10.1063/1.3605750) (abstract)
An energetic study on the preference of the habit plane in fcc/bcc system, XF Gu and WZ Zhang, SOLID-SOLID PHASE TRANSFORMATIONS IN INORGANIC MATERIALS, PTS 1-2, 172-174, 260-266 (2011). (DOI: 10.4028/www.scientific.net/SSP.172-174.260) (abstract)
Simulation Of Ion Implantation Into Nuclear Materials And Comparison With Experiment, Z Insepov and D Yun and B Ye and J Rest and S Starikov and AM Yacout, APPLICATION OF ACCELERATORS IN RESEARCH AND INDUSTRY: TWENTY-FIRST INTERNATIONAL CONFERENCE, 1336, 672-676 (2011). (DOI: 10.1063/1.3586187) (abstract)
Electrochemical Double Layer Structure at the Graphene/BMIMPF6 Interface: A Molecular Dynamics Study, E Paek and GS Hwang, NANOSTRUCTURED MATERIALS FOR ENERGY STORAGE AND CONVERSION, 35, 217-226 (2011). (DOI: 10.1149/1.3654220) (abstract)
Modeling of (121) Twin Boundaries in 2H Martensite, A Ostapovets and V Paidar, MATERIALS STRUCTURE & MICROMECHANICS OF FRACTURE, 465, 65-68 (2011). (DOI: 10.4028/www.scientific.net/KEM.465.65) (abstract)
AFM-BASED NANOMACHINING FOR NANO-FABRICATION PRCESSES: MD SIMULATION AND AFM EXPERIMENTAL VERIFICATION, R Promyoo and H El-Mounayri and A Martini, PROCEEDINGS OF THE ASME INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE 2010, VOL 2, 405-414 (2011). (abstract)
NANOMECHANICAL AND FRICTION PROPERTIES OF ULTRATHIN AMORPHOUS CARBON FILMS STUDIED BY MOLECULAR DYNAMICS ANALYSIS, N Wang and K Komvopoulos, PROCEEDINGS OF THE STLE/ASME INTERNATIONAL JOINT TRIBOLOGY CONFERENCE, 2010, 393-395 (2011). (abstract)
Molecular dynamics study of size effect on uniaxial tension of single crystal Cu nanowires, XC Ma and JH Yin and JJ Zhang, MATERIALS SCIENCE AND ENGINEERING APPLICATIONS, PTS 1-3, 160-162, 682-+ (2011). (DOI: 10.4028/www.scientific.net/AMR.160-162.682) (abstract)
Molecular dynamics simulations of uniaxial compression of ceria and gadolinia doped ceria, YJ Chen and Y Sun and ZW Cui, NEW MATERIALS AND ADVANCED MATERIALS, PTS 1 AND 2, 152-153, 1180-1183 (2011). (DOI: 10.4028/www.scientific.net/AMR.152-153.1180) (abstract)
Molecular dynamics study on interaction between voids for pure aluminum, SS Xu and XG Zeng and HY Chen, ADVANCES IN FRACTURE AND DAMAGE MECHANICS IX, 452-453, 845-848 (2011). (DOI: 10.4028/www.scientific.net/KEM.452-453.845) (abstract)
Atomic Scale Deformation Mechanisms of Amorphous Polyethylene under Tensile Loading, MA Tschopp and JL Bouvard and DK Ward and MF Horstemeyer, TMS2011 SUPPLEMENTAL PROCEEDINGS, VOL 2: MATERIALS FABRICATION, PROPERTIES, CHARACTERIZATION, AND MODELING, 789-794 (2011). (abstract)
LIGGGHTS - OPEN SOURCE DISCRETE ELEMENT SIMULATIONS OF GRANULAR MATERIALS BASED ON LAMMPS, C Kloss and C Goniva, TMS2011 SUPPLEMENTAL PROCEEDINGS, VOL 2: MATERIALS FABRICATION, PROPERTIES, CHARACTERIZATION, AND MODELING, 781-788 (2011). (abstract)
Interfacial properties of Cu-Nb multilayers as a function of dislocation/disconnection content, N Abdolrahim and IN Mastorakos and HM Zbib and DF Bahr, TMS2011 SUPPLEMENTAL PROCEEDINGS, VOL 2: MATERIALS FABRICATION, PROPERTIES, CHARACTERIZATION, AND MODELING, 75-82 (2011). (abstract)
THE ROLE OF CARBON NANOTUBES IN THERMAL BEHAVIOR OF HEAT TRANSFER NANOFLUIDS, JW Lee and B Kohanloo and JA Templeton and AJ Meade and EV Barrera, TMNN-2010 - PROCEEDINGS OF THE INTERNATIONAL SYMPOSIUM ON THERMAL AND MATERIALS NANOSCIENCE AND NANOTECHNOLOGY (2011). (abstract)
Simulation of Moving Particles on a Backward Acting Grate using Implicit Integration and Domain Decomposition, K Samiei and G Berhe and B Peters, PROCEEDINGS OF THE SECOND INTERNATIONAL CONFERENCE ON PARALLEL, DISTRIBUTED, GRID AND CLOUD COMPUTING FOR ENGINEERING, 95 (2011). (abstract)
Parallel Paradigm for Ultraparallel Multi-Scale Brain Blood Flow Simulations, L Grinberg and GE Karniadakis, PROCEEDINGS OF THE SECOND INTERNATIONAL CONFERENCE ON PARALLEL, DISTRIBUTED, GRID AND CLOUD COMPUTING FOR ENGINEERING, 95 (2011). (abstract)
Mesoscopic study of dynamics and gelation ability of oligomeric electrolyte gelator with dissipative particle dynamics, X Liu and O Lyubimova and AE Kobryn and S Gusarov and A Kovalenko, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE (ICCS), 4, 1031-1038 (2011). (DOI: 10.1016/j.procs.2011.04.109) (abstract)
THERMAL CONDUCTIVITY OF CARBON NANOTUBES WITH DEFECTS, HB Chen and AJH McGaughey, PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE 2011, VOL 3, 475-478 (2011). (abstract)
THERMAL RECTIFICATION IN GRAPHENE AND CARBON NANOTUBE SYSTEMS USING MOLECULAR DYNAMICS SIMULATIONS, AK Vallabhaneni and JN Hu and YP Chen and XL Ruan, PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE 2011, VOL 3, 409-+ (2011). (abstract)
MOLECULAR DYNAMICS SIMULATIONS AND KAPTIZA CONDUCTANCE PREDICTION OF SI/AU SYSTEMS USING THE NEW FULL 2NN MEAM SI/AU CROSS-POTENTIAL, CA da Cruz and P Chantrenne and X Kleber, PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE 2011, VOL 3, 195-+ (2011). (abstract)
THERMAL CONDUCTIVITY OF SOL-GEL AMORPHOUS MESOPOROUS SILICA THIN FILMS: MOLECULAR DYNAMICS SIMULATIONS VERSUS EXPERIMENTS, T Coquil and L Pilon, PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE 2011, VOL 3, 1-10 (2011). (abstract)
THERMAL PROPERTIES OF YTTRIUM ALUMINUM GARNETT FROM MOLECULAR DYNAMICS SIMULATIONS, MS al-Dosari and DG Walker, PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE 2011, VOL 1 PTS A AND B, 333-338 (2011). (abstract)
MOLECULAR DYNAMICS SIMULATION OF AFM-BASED NANOMACHINING PROCESSES, R Promyoo and H El-Mounayri and K Varahramyan and A Martini, PROCEEDINGS OF THE ASME INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE 2011, VOL 2, 545-554 (2011). (abstract)
Performance Analysis and Optimization of Molecular Dynamics Simulation on Godson-T Many-core Processor, L Peng and A Nakano and GM Tan and P Vashishta and DR Fan and H Zhang and RK Kalia and FL Song, PROCEEDINGS OF THE 2011 8TH ACM INTERNATIONAL CONFERENCE ON COMPUTING FRONTIERS (CF 2011), 32 (2011). (DOI: 10.1145/2016604.2016643) (abstract)
Distributed Load Balancing for Parallel Agent-based Simulations, B Cosenza and G Cordasco and R De Chiara and V Scarano, PROCEEDINGS OF THE 19TH INTERNATIONAL EUROMICRO CONFERENCE ON PARALLEL, DISTRIBUTED, AND NETWORK-BASED PROCESSING, 62-69 (2011). (DOI: 10.1109/PDP.2011.22) (abstract)
MOLECULAR-DYNAMICS INVESTIGATION OF NANO-BURNISHING PROCESS, VP Kuznetsov and AY Nikonov and AI Dmitriev, PARTICLE-BASED METHODS II: FUNDAMENTALS AND APPLICATIONS, 891-898 (2011). (abstract)
Parallelising Computational Microstructure Simulations for Metallic Materials with OpenMP, R Altenfeld and M Apel and DA Mey and B Bottger and S Benke and C Bischof, OPENMP IN THE PETASCALE ERA, (IWOMP 2011), 6665, 1-11 (2011). (abstract)
A GENERALIZED FRAMEWORK FOR QUANTIFYING MATERIAL STRUCTURE-PROPERTY RELATIONSHIPS AND UNCERTAINTIES: APPLICABILITY TO ICME, MA Tschopp and KN Solanki and MF Horstemeyer, MODELS, DATABASES, AND SIMULATION TOOLS NEEDED FOR THE REALIZATION OF INTEGRATED COMPUTATIONAL MATERIALS ENGINEERING, 141-152 (2011). (abstract)
MULTISCALE MODELING TO PREDICT PROPERTIES OF THERMOPLASTIC NANOCOMPOSITES, S Roy and A Nair, MODELS, DATABASES, AND SIMULATION TOOLS NEEDED FOR THE REALIZATION OF INTEGRATED COMPUTATIONAL MATERIALS ENGINEERING, 115-127 (2011). (abstract)
ATOMISTIC SIMULATIONS FOR ENGINEERING: POTENTIALS AND CHALLENGES, CA Becker, MODELS, DATABASES, AND SIMULATION TOOLS NEEDED FOR THE REALIZATION OF INTEGRATED COMPUTATIONAL MATERIALS ENGINEERING, 91-99 (2011). (abstract)
Investigation of plasticity in silicon nanowires by molecular dynamics simulations, J Guenole and J Godet and S Brochard, MATERIALS STRUCTURE & MICROMECHANICS OF FRACTURE, 465, 89-92 (2011). (DOI: 10.4028/www.scientific.net/KEM.465.89) (abstract)
Influence of Crystallographic Orientation on Twin Nucleation in Single Crystal Magnesium, CD Barrett and MA Tschopp and H El Kadiri and B Li, MAGNESIUM TECHNOLOGY 2011, 295-299 (2011). (abstract)
Applications of computational atomistic methods to phyllosilicates, CI Sainz-Diaz, LAYERED MINERAL STRUCTURES AND THEIR APPLICATION IN ADVANCED TECHNOLOGIES, 11, 203-236 (2011). (DOI: 10.1180/EMU- notes.11.5) (abstract)
Just in Time: Adding Value to the IO Pipelines of High Performance Applications with JITStaging, H Abbasi and G Eisenhauer and M Wolf and K Schwan and S Klasky, HPDC 11: PROCEEDINGS OF THE 20TH INTERNATIONAL SYMPOSIUM ON HIGH PERFORMANCE DISTRIBUTED COMPUTING, 27-36 (2011). (abstract)
Molecular Dynamics Study of Dynamic Buckling Properties of Nanowires with Defects, HF Zhan and YT Gu, DYNAMICS FOR SUSTAINABLE ENGINEERING, 2011, VOL 4, 1588-1595 (2011). (abstract)
ORIENTATION DEPENDENCE OF THE TORSIONAL BEHAVIOR OF COPPER NANOWIRES: AN ATOMISTIC SIMULATION STUDY, HQ Lu and JQ Zhang and J Fan, ADVANCES IN HETEROGENEOUS MATERIAL MECHANICS 2011, 124-+ (2011). (abstract)
INTERFACE STRUCTURE AND MECHANICAL PROPERTIES OF THE NANOLAYERED AL/PD THIN FILMS, Y Kong and L Shen and G Proust and G Ranzi, ADVANCES IN HETEROGENEOUS MATERIAL MECHANICS 2011, 84-87 (2011). (abstract)
RESOLVING DEFORMATION MODES OF NANOCRYSTALLINE METALS USING CONTINUUM METRICS BASED ON ATOMISTIC SIMULATIONS, GJ Tucker and S Tiwari and JA Zimmerman and DL McDowell, ADVANCES IN HETEROGENEOUS MATERIAL MECHANICS 2011, 3-+ (2011). (abstract)
Molecular Dynamics modeling of O-2/Pt(111) gas-surface interaction using the ReaxFF potential, P Valentini and TE Schwartzentruber and I Cozmuta, 27TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS, 2010, PTS ONE AND TWO, 1333, 510-+ (2011). (DOI: 10.1063/1.3562699) (abstract)
Improving I/O Forwarding Throughput with Data Compression, B Welton and D Kimpe and J Cope and CM Patrick and K Iskra and R Ross, 2011 IEEE INTERNATIONAL CONFERENCE ON CLUSTER COMPUTING (CLUSTER), 438-445 (2011). (DOI: 10.1109/CLUSTER.2011.80) (abstract)
Power Shifting in Thrifty Interconnection Network, J Li and W Huang and C Lefurgy and LX Zhang and WE Denzel and RR Treumann and K Wang, 2011 IEEE 17TH INTERNATIONAL SYMPOSIUM ON HIGH-PERFORMANCE COMPUTER ARCHITECTURE (HPCA), 156-167 (2011). (abstract)
2D-composition mapping in InGaN without electron beam induced clustering of indium by STEM HAADF Z-contrast imaging, A Rosenauer and T Mehrtens and K Muller and K Gries and M Schowalter and S Bley and PV Satyam and A Avramescu and K Engl and S Lutgen, 17TH INTERNATIONAL CONFERENCE ON MICROSCOPY OF SEMICONDUCTING MATERIALS 2011, 326, 012040 (2011). (DOI: 10.1088/1742-6596/326/1/012040) (abstract)
Akhiezer damping in nanostructures, K Kunal and NR Aluru, PHYSICAL REVIEW B, 84, 245450 (2011). (DOI: 10.1103/PhysRevB.84.245450) (abstract)
In Situ Methane Recovery and Carbon Dioxide Sequestration in Methane Hydrates: A Molecular Dynamics Simulation Study, YT Tung and LJ Chen and YP Chen and ST Lin, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 15295-15302 (2011). (DOI: 10.1021/jp2088675) (abstract)
Thermal fluctuations in shape, thickness, and molecular orientation in lipid bilayers, MC Watson and ES Penev and PM Welch and FLH Brown, JOURNAL OF CHEMICAL PHYSICS, 135, 244701 (2011). (DOI: 10.1063/1.3660673) (abstract)
Phase behavior of lyotropic rigid-chain polymer liquid crystal studied by dissipative particle dynamics, TY Zhao and XG Wang, JOURNAL OF CHEMICAL PHYSICS, 135, 244901 (2011). (DOI: 10.1063/1.3671451) (abstract)
Free energy of alternating two-component polymer brushes on cylindrical templates, WL Miller and B Bozorgui and K Klymko and A Cacciuto, JOURNAL OF CHEMICAL PHYSICS, 135, 244902 (2011). (DOI: 10.1063/1.3672104) (abstract)
Density functional theory simulations of amorphous high-kappa oxides on a compound semiconductor alloy: a-Al2O3/InGaAs(100)-(4 x 2), a-HfO2/InGaAs(100)-(4 x 2), and a-ZrO2/InGaAs(100)-(4 x 2), EA Chagarov and AC Kummel, JOURNAL OF CHEMICAL PHYSICS, 135, 244705 (2011). (DOI: 10.1063/1.3657439) (abstract)
Self-assembly of soft-matter quasicrystals and their approximants, CR Iacovella and AS Keys and SC Glotzer, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 108, 20935-20940 (2011). (DOI: 10.1073/pnas.1019763108) (abstract)
Local Anisotropy in Globally Isotropic Granular Packings, K Karimi and CE Maloney, PHYSICAL REVIEW LETTERS, 107, 268001 (2011). (DOI: 10.1103/PhysRevLett.107.268001) (abstract)
Systems Involving Hydrogenated and Fluorinated Chains: Volumetric Properties of Perfluoroalkanes and Perfluoroalkylalkane Surfactants, P Morgado and J Ben Lewis and CMC Laginhas and LFG Martins and C McCabe and FJ Blas and EJM Filipe, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 15013-15023 (2011). (DOI: 10.1021/jp207567y) (abstract)
Bond-Order Potential for Erbium-Hydride System, SM Peng and L Yang and XG Long and HH Shen and QQ Sun and XT Zu and F Gao, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 25097-25104 (2011). (DOI: 10.1021/jp2090523) (abstract)
Adsorption and Diffusion of Methanol, Glycerol, and Their Mixtures in a Metal Organic Framework, L Yang and SI Sandler and DG Vlachos and CJ Peng and HL Liu and Y Hu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 50, 14084-14089 (2011). (DOI: 10.1021/ie201807z) (abstract)
Structure of bottle-brush brushes under good solvent conditions: a molecular dynamics study, H Maleki and PE Theodorakis, JOURNAL OF PHYSICS-CONDENSED MATTER, 23, 505104 (2011). (DOI: 10.1088/0953-8984/23/50/505104) (abstract)
Identifying the Mechanisms of Polymer Friction through Molecular Dynamics Simulation, L Dai and MN Satyanarayana and SK Sinha and VBC Tan, LANGMUIR, 27, 14861-14867 (2011). (DOI: 10.1021/la202763r) (abstract)
Revisiting the Dispersion Mechanism of Grafted Nanoparticles in Polymer Matrix: A Detailed Molecular Dynamics Simulation, JX Shen and J Liu and YY Gao and DP Cao and LQ Zhang, LANGMUIR, 27, 15213-15222 (2011). (DOI: 10.1021/la203182u) (abstract)
Thermal rectification in multi-walled carbon nanotubes: A molecular dynamics study, K Gordiz and SMV Allaei and F Kowsary, APPLIED PHYSICS LETTERS, 99, 251901 (2011). (DOI: 10.1063/1.3670327) (abstract)
The ELBA Force Field for Coarse-Grain Modeling of Lipid Membranes, M Orsi and JW Essex, PLOS ONE, 6, e28637 (2011). (DOI: 10.1371/journal.pone.0028637) (abstract)
Host-Guest Chemistry in the Gas Phase: Complex Formation with 18-Crown-6 Enhances Helicity of Alanine-Based Peptides, JY Ko and SW Heo and JH Lee and BH Oh and H Kim and HI Kim, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 14215-14220 (2011). (DOI: 10.1021/jp208045a) (abstract)
Molecular dynamics simulation of Bauschinger's effect in deformed copper single crystal in different strain ranges, D Zhu and H Zhang and DY Li, JOURNAL OF APPLIED PHYSICS, 110, 124911 (2011). (DOI: 10.1063/1.3672414) (abstract)
Al-Pd interatomic potential and its application to nanoscale multilayer thin films, Y Kong and LM Shen and G Proust and G Ranzi, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 530, 73-86 (2011). (DOI: 10.1016/j.msea.2011.09.041) (abstract)
On the solvation structure of dimethylsulfoxide/water around the phosphatidylcholine head group in solution, AP Dabkowska and F Foglia and MJ Lawrence and CD Lorenz and SE McLain, JOURNAL OF CHEMICAL PHYSICS, 135, 225105 (2011). (DOI: 10.1063/1.3658382) (abstract)
Effect of molecular structure on liquid slip, A Vadakkepatt and YL Dong and S Lichter and A Martini, PHYSICAL REVIEW E, 84, 066311 (2011). (DOI: 10.1103/PhysRevE.84.066311) (abstract)
Ultrahigh-pressure phases of H2O ice predicted using an adaptive genetic algorithm, M Ji and K Umemoto and CZ Wang and KM Ho and RM Wentzcovitch, PHYSICAL REVIEW B, 84, 220105 (2011). (DOI: 10.1103/PhysRevB.84.220105) (abstract)
Cation diffusion in yttria-zirconia by molecular dynamics, RL Gonzalez-Romero and JJ Melendez and D Gomez-Garcia and FL Cumbrera and A Dominguez-Rodriguez and F Wakai, SOLID STATE IONICS, 204, 1-6 (2011). (DOI: 10.1016/j.ssi.2011.10.006) (abstract)
Size-dependent elastic properties of crystalline polymers via a molecular mechanics model, JH Zhao and WL Guo and ZL Zhang and T Rabczuk, APPLIED PHYSICS LETTERS, 99, 241902 (2011). (DOI: 10.1063/1.3668110) (abstract)
SPUTTERING FROM A POROUS MATERIAL BY PENETRATING IONS, JF Rodriguez- Nieva and EM Bringa and TA Cassidy and RE Johnson and A Caro and M Fama and MJ Loeffler and RA Baragiola and D Farkas, ASTROPHYSICAL JOURNAL LETTERS, 743, L5 (2011). (DOI: 10.1088/2041-8205/743/1/L5) (abstract)
Is There a Liquid-Liquid Transition in Confined Water?, LM Xu and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14210-14216 (2011). (DOI: 10.1021/jp205045k) (abstract)
Melting and Crystallization of Ice in Partially Filled Nanopores, EG Solveyra and E de la Llave and DA Scherlis and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14196-14204 (2011). (DOI: 10.1021/jp205008w) (abstract)
String-Like Collective Atomic Motion in the Melting and Freezing of Nanoparticles, H Zhang and P Kalvapalle and JF Douglas, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14068-14076 (2011). (DOI: 10.1021/jp203765x) (abstract)
Factors Contributing to the Glass-Forming Ability of a Simulated Molecular Liquid, UR Pedersen and P Harrowell, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14205-14209 (2011). (DOI: 10.1021/jp205013w) (abstract)
Melting of the Precipitated Ice IV in LiCl Aqueous Solution and Polyamorphism of Water, O Mishima, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14064-14067 (2011). (DOI: 10.1021/jp203669p) (abstract)
Atomic-Level Protein Structure Refinement Using Fragment-Guided Molecular Dynamics Conformation Sampling, J Zhang and Y Liang and Y Zhang, STRUCTURE, 19, 1784-1795 (2011). (DOI: 10.1016/j.str.2011.09.022) (abstract)
Diffusion of Ag along Sigma 3 grain boundaries in 3C-SiC, S Khalil and N Swaminathan and D Shrader and AJ Heim and DD Morgan and I Szlufarska, PHYSICAL REVIEW B, 84, 214104 (2011). (DOI: 10.1103/PhysRevB.84.214104) (abstract)
Statics of polymer droplets on deformable surfaces, F Leonforte and M Muller, JOURNAL OF CHEMICAL PHYSICS, 135, 214703 (2011). (DOI: 10.1063/1.3663381) (abstract)
Capillary filling with giant liquid/solid slip: Dynamics of water uptake by carbon nanotubes, L Joly, JOURNAL OF CHEMICAL PHYSICS, 135, 214705 (2011). (DOI: 10.1063/1.3664622) (abstract)
Enhanced carbon dioxide adsorption through carbon nanoscrolls, D Mantzalis and N Asproulis and D Drikakis, PHYSICAL REVIEW E, 84, 066304 (2011). (DOI: 10.1103/PhysRevE.84.066304) (abstract)
Diffusive-to-ballistic transition in grain boundary motion studied by atomistic simulations, C Deng and CA Schuh, PHYSICAL REVIEW B, 84, 214102 (2011). (DOI: 10.1103/PhysRevB.84.214102) (abstract)
Friction between Brush Layers of Charged and Neutral Bottle-Brush Macromolecules. Molecular Dynamics Simulations, JMY Carrillo and D Russano and AV Dobrynin, LANGMUIR, 27, 14599-14608 (2011). (DOI: 10.1021/la203525r) (abstract)
Thermal-gradient-induced interaction energy ramp and actuation of relative axial motion in short-sleeved double-walled carbon nanotubes, PM Shenai and ZP Xu and Y Zhao, NANOTECHNOLOGY, 22, 485702 (2011). (DOI: 10.1088/0957-4484/22/48/485702) (abstract)
Numerical exploration of plastic deformation mechanisms of copper nanowires with surface defects, HF Zhan and YT Gu and C Yan and XQ Feng and PKDV Yarlagadda, COMPUTATIONAL MATERIALS SCIENCE, 50, 3425-3430 (2011). (DOI: 10.1016/j.commatsci.2011.07.004) (abstract)
ReaxFF Grand Canonical Monte Carlo simulation of adsorption and dissociation of oxygen on platinum (111), P Valentini and TE Schwartzentruber and I Cozmuta, SURFACE SCIENCE, 605, 1941-1950 (2011). (DOI: 10.1016/j.susc.2011.07.005) (abstract)
Large "near junction" thermal resistance reduction in electronics by interface nanoengineering, M Hu and XL Zhang and D Poulikakos and CP Grigoropoulos, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 54, 5183-5191 (2011). (DOI: 10.1016/j.ijheatmasstransfer.2011.08.027) (abstract)
Atomistic study of Eshelby's inclusion and inhomogeneity problems in a model bcc crystal, TL Hoang and A Arsenlis and HJ Lee-Voigt and DC Chrzan and BD Wirth, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, 085001 (2011). (DOI: 10.1088/0965-0393/19/8/085001) (abstract)
Experimentally Justified Model-Like Description of Consolidation of Precipitated Silica, H Sahabi and M Kind, POLYMERS, 3, 2156-2171 (2011). (DOI: 10.3390/polym3042156) (abstract)
Phase transition and thermodynamic properties of Sr under high pressure, ZL Liu and XF Li and XL Zhang and LC Cai and FQ Jing, PHYSICA B-CONDENSED MATTER, 406, 4518-4522 (2011). (DOI: 10.1016/j.physb.2011.09.028) (abstract)
Stable prenucleation mineral clusters are liquid-like ionic polymers, R Demichelis and P Raiteri and JD Gale and D Quigley and D Gebauer, NATURE COMMUNICATIONS, 2, 590 (2011). (DOI: 10.1038/ncomms1604) (abstract)
Modeling frequency- and temperature-invariant dissipative behaviors of randomly entangled carbon nanotube networks under cyclic loading, XD Yang and PF He and HJ Gao, NANO RESEARCH, 4, 1191-1198 (2011). (DOI: 10.1007/s12274-011-0169-y) (abstract)
Design of Covalent Organic Frameworks for Methane Storage, JL Mendoza- Cortes and TA Pascal and WA Goddard, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 13852-13857 (2011). (DOI: 10.1021/jp209541e) (abstract)
Nonlocal instability analysis of FCC bulk and (100) surfaces under uniaxial stretching, G Yun and PH Cao and JA Zimmerman and TJ Delph and HS Park, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 48, 3406-3416 (2011). (DOI: 10.1016/j.ijsolstr.2011.08.009) (abstract)
Wettability of kaolinite (001) surfaces - Molecular dynamic study, R Solc and MH Gerzabek and H Lischka and D Tunega, GEODERMA, 169, 47-54 (2011). (DOI: 10.1016/j.geoderma.2011.02.004) (abstract)
Hydrogen hardening effect in heavily deformed single crystal alpha-Fe, WB Xie and XY Liu and WX Chen and H Zhang, COMPUTATIONAL MATERIALS SCIENCE, 50, 3397-3402 (2011). (DOI: 10.1016/j.commatsci.2011.06.036) (abstract)
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Alkali Halide Interfacial Behavior in a Sequence of Charged Slit Pores, MCF Wander and KL Shuford, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 23610-23619 (2011). (DOI: 10.1021/jp206103w) (abstract)
Mpemba-Like Behavior in Carbon Nanotube Resonators, PA Greaney and G Lani and G Cicero and JC Grossman, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 42A, 3907-3912 (2011). (DOI: 10.1007/s11661-011-0843-4) (abstract)
Effects of Vacancies on the Onset of Plasticity in Metals-An Atomistic Simulation Study, I Salehinia and SN Medyanik, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 42A, 3868-3874 (2011). (DOI: 10.1007/s11661-011-0653-8) (abstract)
Changes in portlandite morphology with solvent composition: Atomistic simulations and experiment, S Galmarini and A Aimable and N Ruffray and P Bowen, CEMENT AND CONCRETE RESEARCH, 41, 1330-1338 (2011). (DOI: 10.1016/j.cemconres.2011.04.009) (abstract)
A contact model for the yielding of caked granular materials, L Brendel and J Torok and R Kirsch and U Brockel, GRANULAR MATTER, 13, 777-786 (2011). (DOI: 10.1007/s10035-011-0287-y) (abstract)
Structure, shear resistance and interaction with point defects of interfaces in Cu-Nb nanocomposites synthesized by severe plastic deformation, MJ Demkowicz and L Thilly, ACTA MATERIALIA, 59, 7744-7756 (2011). (DOI: 10.1016/j.actamat.2011.09.004) (abstract)
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Numerical Simulations of Sand-Screen Performance in Standalone Applications, S Mondal and MM Sharma and RA Chanpura and M Parlar and JA Ayoub, SPE DRILLING & COMPLETION, 26, 472-483 (2011). (DOI: 10.2118/134326-PA) (abstract)
Molecular dynamics investigation of temperature dependent structural and fracture properties of amorphous silicon nitride, NB Liao and W Xue and M Zhang, MATERIALS SCIENCE AND TECHNOLOGY, 27, 1798-1801 (2011). (DOI: 10.1179/1743284711Y.0000000003) (abstract)
Statistical Molecular Dynamics study of displacement energies in diamond, D Delgado and R Vila, JOURNAL OF NUCLEAR MATERIALS, 419, 32-38 (2011). (DOI: 10.1016/j.jnucmat.2011.08.035) (abstract)
Designing copper-zirconium based nanowires for improving yield strength and plasticity by configuring surface atoms, VK Sutrakar and DR Mahapatra, JOURNAL OF NANOPARTICLE RESEARCH, 13, 6907-6918 (2011). (DOI: 10.1007/s11051-011-0598-2) (abstract)
Tunable superlattice in-plane thermal conductivity based on asperity sharpness at interfaces: Beyond Ziman's model of specularity, A Rajabpour and SMV Allaei and Y Chalopin and F Kowsary and S Volz, JOURNAL OF APPLIED PHYSICS, 110, 113529 (2011). (DOI: 10.1063/1.3665408) (abstract)
Effects of chain stiffness and salt concentration on responses of polyelectrolyte brushes under external electric field, QQ Cao and CC Zuo and LJ Li and G Yan, BIOMICROFLUIDICS, 5, 044119 (2011). (DOI: 10.1063/1.3672190) (abstract)
Carbon Nanotube Nucleation Driven by Catalyst Morphology Dynamics, E Pigos and ES Penev and MA Ribas and R Sharma and BI Yakobson and AR Harutyunyan, ACS NANO, 5, 10096-10101 (2011). (DOI: 10.1021/nn2040457) (abstract)
Role of Polytetrahedral Structures in the Elongation and Rupture of Gold Nanowires, CR Iacovella and WR French and BG Cook and PRC Kent and PT Cummings, ACS NANO, 5, 10065-10073 (2011). (DOI: 10.1021/nn203941r) (abstract)
Micellization Studied by GPU-Accelerated Coarse-Grained Molecular Dynamics, BG Levine and DN LeBard and R DeVane and W Shinoda and A Kohlmeyer and ML Klein, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 4135-4145 (2011). (DOI: 10.1021/ct2005193) (abstract)
Stress-Induced Wurtzite to Hexagonal Phase Transformation in Zinc Oxide Nanowires, EK Lee and H Choi and YC Chung, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 11, 10595-10598 (2011). (DOI: 10.1166/jnn.2011.4063) (abstract)
Radiation-Induced Defect Evolution and Electrical Degradation of AlGaN/GaN High-Electron-Mobility Transistors, YS Puzyrev and T Roy and EX Zhang and DM Fleetwood and RD Schrimpf and ST Pantelides, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 58, 2918-2924 (2011). (DOI: 10.1109/TNS.2011.2170433) (abstract)
DynamO: A Free O(N) General Event-Driven Molecular Dynamics Simulator, MN Bannerman and R Sargant and L Lue, JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 3329-3338 (2011). (DOI: 10.1002/jcc.21915) (abstract)
Strain engineering water transport in graphene nanochannels, W Xiong and JZ Liu and M Ma and ZP Xu and J Sheridan and QS Zheng, PHYSICAL REVIEW E, 84, 056329 (2011). (DOI: 10.1103/PhysRevE.84.056329) (abstract)
Primitive chain network study on uncrosslinked and crosslinked cis- polyisoprene polymers, Y Li and M Kroger and WK Liu, POLYMER, 52, 5867-5878 (2011). (DOI: 10.1016/j.polymer.2011.10.044) (abstract)
Scalable nano-patterning of graphenes using laser shock, J Li and RJ Zhang and HQ Jiang and GJ Cheng, NANOTECHNOLOGY, 22, 475303 (2011). (DOI: 10.1088/0957-4484/22/47/475303) (abstract)
Dissipative Particle Dynamics investigation of parameters affecting planar nanochannel flows, D Kasiteropoulou and TE Karakasidis and A Liakopoulos, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 176, 1574-1579 (2011). (DOI: 10.1016/j.mseb.2011.01.023) (abstract)
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Cold Welding of Gold and Silver Nanowires: A Molecular Dynamics Study, ZS Pereira and EZ da Silva, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 22870-22876 (2011). (DOI: 10.1021/jp207842v) (abstract)
Surface Dynamics of Amorphous Polymers Used for High-Voltage Insulators, PT Shernella and T Laino and O Fritz and A Curioni, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 13508-13512 (2011). (DOI: 10.1021/jp207589p) (abstract)
Molecular Dynamics Study of the Response of Nanostructured Al/Ni Clad Particles System under Thermal Loading, HZ Wu and SJ Zhao, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 13605-13610 (2011). (DOI: 10.1021/jp2071666) (abstract)
Packing efficiency and accessible surface area of crumpled graphene, SW Cranford and MJ Buehler, PHYSICAL REVIEW B, 84, 205451 (2011). (DOI: 10.1103/PhysRevB.84.205451) (abstract)
Ambiguities in surface nonlinear spectroscopy calculations, SJ Byrnes and PL Geissler and YR Shen, CHEMICAL PHYSICS LETTERS, 516, 115-124 (2011). (DOI: 10.1016/j.cplett.2011.08.027) (abstract)
Electric Control of Wetting by Salty Nanodrops: Molecular Dynamics Simulations, CD Daub and D Bratko and A Luzar, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 22393-22399 (2011). (DOI: 10.1021/jp206242n) (abstract)
Thermal expansion and recrystallization of amorphous Al and Ti: A molecular dynamics study, JJ Chu and CA Steeves, JOURNAL OF NON- CRYSTALLINE SOLIDS, 357, 3765-3773 (2011). (DOI: 10.1016/j.jnoncrysol.2011.07.019) (abstract)
The Distributed Diagonal Force Decomposition Method for Parallelizing Molecular Dynamics Simulations, U Borstnik and BT Miller and BR Brooks and D Janezic, JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 3005-3013 (2011). (DOI: 10.1002/jcc.21882) (abstract)
A multiscale approach to the simulation of asphaltenes, F Frigerio and D Molinari, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 975, 76-82 (2011). (DOI: 10.1016/j.comptc.2011.03.013) (abstract)
Interaction of gas molecules with crystalline polymer separation membranes: Atomic-scale modeling and first-principles calculations, YT Wang and SN Rashkeev and JR Klaehn and CJ Orme and ES Peterson, JOURNAL OF MEMBRANE SCIENCE, 384, 176-183 (2011). (DOI: 10.1016/j.memsci.2011.09.020) (abstract)
Lateral and vertical manipulations of single atoms on the Ag(1 1 1) surface with the copper single-atom and trimer-apex tips, YQ Xie and TX Yang and X Ye and L Huang, APPLIED SURFACE SCIENCE, 258, 1139-1143 (2011). (DOI: 10.1016/j.apsusc.2011.09.050) (abstract)
Atomic Scale Fluctuations Govern Brittle Fracture and Cavitation Behavior in Metallic Glasses, P Murali and TF Guo and YW Zhang and R Narasimhan and Y Li and HJ Gao, PHYSICAL REVIEW LETTERS, 107, 215501 (2011). (DOI: 10.1103/PhysRevLett.107.215501) (abstract)
Conformation and diffusion behavior of ring polymers in solution: A comparison between molecular dynamics, multiparticle collision dynamics, and lattice Boltzmann simulations, GA Hegde and JF Chang and YL Chen and R Khare, JOURNAL OF CHEMICAL PHYSICS, 135, 184901 (2011). (DOI: 10.1063/1.3656761) (abstract)
Dissipative particle dynamics simulations of polymer-protected nanoparticle self-assembly, JR Spaeth and IG Kevrekidis and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 135, 184903 (2011). (DOI: 10.1063/1.3653379) (abstract)
On the structure of organic-coated water droplets: From "net water attractors" to "oily" drops, P Chakraborty and MR Zachariah, JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES, 116, D21205 (2011). (DOI: 10.1029/2011JD015961) (abstract)
Thermoelectric Properties of Ultrasmall Single-Wall Carbon Nanotubes, XJ Tan and HJ Liu and YW Wen and HY Lv and L Pan and J Shi and XF Tang, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 21996-22001 (2011). (DOI: 10.1021/jp205333m) (abstract)
Characterization of CF4/CF3Br Binary Mixture Adsorption on Hydrophobic/Hydrophilic Surfaces via Atomistic MD Simulation, GM Leuty and M Tsige, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 12694-12708 (2011). (DOI: 10.1021/jp2057139) (abstract)
Segregation of xenon to dislocations and grain boundaries in uranium dioxide, PV Nerikar and DC Parfitt and LAC Trujillo and DA Andersson and C Unal and SB Sinnott and RW Grimes and BP Uberuaga and CR Stanek, PHYSICAL REVIEW B, 84, 174105 (2011). (DOI: 10.1103/PhysRevB.84.174105) (abstract)
Structure and Dynamics of Ring Polymers: Entanglement Effects Because of Solution Density and Ring Topology, A Rosa and E Orlandini and L Tubiana and C Micheletti, MACROMOLECULES, 44, 8668-8680 (2011). (DOI: 10.1021/ma201827f) (abstract)
Aromatic Ionomers with Highly Acidic Sulfonate Groups: Acidity, Hydration, and Proton Conductivity, Y Chang and GF Brunello and J Fuller and M Hawley and YS Kim and M Disabb-Miller and MA Hickner and SS Jang and CS Bae, MACROMOLECULES, 44, 8458-8469 (2011). (DOI: 10.1021/ma201759z) (abstract)
Stress and temperature dependence of screw dislocation mobility in alpha-Fe by molecular dynamics, MR Gilbert and S Queyreau and J Marian, PHYSICAL REVIEW B, 84, 174103 (2011). (DOI: 10.1103/PhysRevB.84.174103) (abstract)
Structural properties of atactic polystyrene adsorbed onto solid surfaces, YB Tatek and M Tsige, JOURNAL OF CHEMICAL PHYSICS, 135, 174708 (2011). (DOI: 10.1063/1.3658046) (abstract)
Why Holes and Electrons Separate So Well in Polymer/Fullerene Photovoltaic Cells, DP McMahon and DL Cheung and A Troisi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 2737-2741 (2011). (DOI: 10.1021/jz201325g) (abstract)
Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics Simulations and Laser-Induced Fluorescence Studies, J Kuta and MCF Wander and ZM Wang and SD Jiang and NA Wall and AE Clark, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 21120-21127 (2011). (DOI: 10.1021/jp204633g) (abstract)
Divalent Cation-Dependent Formation of Electrostatic PIP2 Clusters in Lipid Monolayers, WG Ellenbroek and YH Wang and DA Christian and DE Discher and PA Janmey and AJ Liu, BIOPHYSICAL JOURNAL, 101, 2178-2184 (2011). (DOI: 10.1016/j.bpj.2011.09.039) (abstract)
Rigid body constraints realized in massively-parallel molecular dynamics on graphics processing units, TD Nguyen and CL Phillips and JA Anderson and SC Glotzer, COMPUTER PHYSICS COMMUNICATIONS, 182, 2307-2313 (2011). (DOI: 10.1016/j.cpc.2011.06.005) (abstract)
Mechanical properties of graphyne, SW Cranford and MJ Buehler, CARBON, 49, 4111-4121 (2011). (DOI: 10.1016/j.carbon.2011.05.024) (abstract)
Initial oxidation stages of hydrogen- and styrene-terminated Si(100) surfaces: A molecular dynamics study, BN Jariwala and CV Ciobanu and S Agarwal, SURFACE SCIENCE, 605, L61-L66 (2011). (DOI: 10.1016/j.susc.2011.06.028) (abstract)
A new regime for mechanical annealing and strong sample-size strengthening in body centred cubic molybdenum, L Huang and QJ Li and ZW Shan and J Li and J Sun and E Ma, NATURE COMMUNICATIONS, 2, 547 (2011). (DOI: 10.1038/ncomms1557) (abstract)
Phonon Engineering in Carbon Nanotubes by Controlling Defect Concentration, C Sevik and H Sevincli and G Cuniberti and T Cagin, NANO LETTERS, 11, 4971-4977 (2011). (DOI: 10.1021/nl2029333) (abstract)
Effects of grain boundary and boundary inclination on hydrogen diffusion in alpha-iron, XY Liu and WB Xie and WX Chen and H Zhang, JOURNAL OF MATERIALS RESEARCH, 26, 2735-2743 (2011). (DOI: 10.1557/jmr.2011.262) (abstract)
Power-law scaling of dynamical and structural signatures in liquid metallic nano-film, K Zhang and YY Jiang and H Li and PC Si and YF Li and HQ Yu and KM Liew and XG Song, EPL, 96, 46005 (2011). (DOI: 10.1209/0295-5075/96/46005) (abstract)
Rule based design of clay-swelling inhibitors, JL Suter and PV Coveney and RL Anderson and HC Greenwell and S Cliffe, ENERGY & ENVIRONMENTAL SCIENCE, 4, 4572-4586 (2011). (DOI: 10.1039/c1ee01280k) (abstract)
Effects of grain size and temperature on mechanical and failure properties of ultrananocrystalline diamond, ZD Sha and PS Branicio and V Sorkin and QX Pei and YW Zhang, DIAMOND AND RELATED MATERIALS, 20, 1303-1309 (2011). (DOI: 10.1016/j.diamond.2011.08.012) (abstract)
A theoretical analysis of the thermal conductivity of hydrogenated graphene, QX Pei and ZD Sha and YW Zhang, CARBON, 49, 4752-4759 (2011). (DOI: 10.1016/j.carbon.2011.06.083) (abstract)
Effect of nanostructures on evaporation and explosive boiling of thin liquid films: a molecular dynamics study, AKMM Morshed and TC Paul and JA Khan, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 105, 445-451 (2011). (DOI: 10.1007/s00339-011-6577-8) (abstract)
Anisotropic rearrangement of the substrate atoms during Ar bombardment on Pd(0 0 1) surface, SP Kim and BH Kim and H Kim and KR Lee and YC Chung and J Seo and JS Kim, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 269, 2605-2609 (2011). (DOI: 10.1016/j.nimb.2011.07.093) (abstract)
Graphene-based pressure nano-sensors, V Sorkin and YW Zhang, JOURNAL OF MOLECULAR MODELING, 17, 2825-2830 (2011). (DOI: 10.1007/s00894-011-0972-0) (abstract)
Strain mapping of a triple junction in nanocrystalline Pd, H Rosner and C Kubel and Y Ivanisenko and L Kurmanaeva and SV Divinski and M Peterlechner and G Wilde, ACTA MATERIALIA, 59, 7380-7387 (2011). (DOI: 10.1016/j.actamat.2011.08.020) (abstract)
Calculations of intersection cross-slip activation energies in fcc metals using nudged elastic band method, SI Rao and DM Dimiduk and TA Parthasarathy and J El-Awady and C Woodward and MD Uchic, ACTA MATERIALIA, 59, 7135-7144 (2011). (DOI: 10.1016/j.actamat.2011.08.029) (abstract)
A micromechanical model to predict the flow of soft particle glasses, JR Seth and L Mohan and C Locatelli-Champagne and M Cloitre and RT Bonnecaze, NATURE MATERIALS, 10, 838-843 (2011). (DOI: 10.1038/NMAT3119) (abstract)
Nanoconfinement of Spider Silk Fibrils Begets Superior Strength, Extensibility, and Toughness, T Giesa and M Arslan and NM Pugno and MJ Buehler, NANO LETTERS, 11, 5038-5046 (2011). (DOI: 10.1021/nl203108t) (abstract)
Self-Assembly and Reconfigurability of Shape-Shifting Particles, TD Nguyen and E Jankowski and SC Glotzer, ACS NANO, 5, 8892-8903 (2011). (DOI: 10.1021/nn203067y) (abstract)
Anisotropic behavior of energetic materials at elevated pressure and temperature, OUO Mota and T Cagin, JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES, 24, 805-813 (2011). (DOI: 10.1016/j.jlp.2011.06.006) (abstract)
Molecular dynamics simulation on deformation mechanisms in body- centered-cubic molybdenum nanowires, P Wang and W Chou and AM Nie and Y Huang and HM Yao and HT Wang, JOURNAL OF APPLIED PHYSICS, 110, 093521 (2011). (DOI: 10.1063/1.3660251) (abstract)
MOLECULAR STATICS STUDY OF HYDROGEN ISOTOPE TRAPPING IN BCC-IRON VACANCY CLUSTERS, J Maisonneuve and T Oda and S Tanaka, FUSION SCIENCE AND TECHNOLOGY, 60, 1507-1510 (2011). (DOI: 10.13182/FST11-A12718) (abstract)
Fluorinated and Nanoporous Graphene Materials As Sorbents for Gas Separations, J Schrier, ACS APPLIED MATERIALS & INTERFACES, 3, 4451-4458 (2011). (DOI: 10.1021/am2011349) (abstract)
Properties of Helium bubbles in Fe and FeCr alloys, A Caro and J Hetherly and A Stukowski and M Caro and E Martinez and S Srivilliputhur and L Zepeda-Ruiz and M Nastasi, JOURNAL OF NUCLEAR MATERIALS, 418, 261-268 (2011). (DOI: 10.1016/j.jnucmat.2011.07.010) (abstract)
Molecular dynamics study of influence of vacancy types defects on thermal conductivity of beta-SiC, GD Samolyuk and SI Golubov and YN Osetsky and RE Stoller, JOURNAL OF NUCLEAR MATERIALS, 418, 174-181 (2011). (DOI: 10.1016/j.jnucmat.2011.06.036) (abstract)
Bonding of carbon nanotubes onto microelectrodes by localized induction heating, MX Chen and XH Song and Q Lv and ZY Gan and S Liu, SENSORS AND ACTUATORS A-PHYSICAL, 170, 202-206 (2011). (DOI: 10.1016/j.sna.2011.06.016) (abstract)
Scale-Free Static and Dynamical Correlations in Melts of Monodisperse and Flory-Distributed Homopolymers A Review of Recent Bond-Fluctuation Model Studies, JP Wittmer and A Cavallo and H Xu and JE Zabel and P Polinska and N Schulmann and H Meyer and J Farago and A Johner and SP Obukhov and J Baschnagel, JOURNAL OF STATISTICAL PHYSICS, 145, 1017-1126 (2011). (DOI: 10.1007/s10955-011-0354-0) (abstract)
An Atomic and Molecular View of the Depth Dependence of the Free Energies of Solute Transfer from Water into Lipid Bilayers, RW Tejwani and ME Davis and BD Anderson and TR Stouch, MOLECULAR PHARMACEUTICS, 8, 2204-2215 (2011). (DOI: 10.1021/mp2000204) (abstract)
Molecular dynamics simulation of structure H clathrate-hydrates of binary guest molecules, H Erfan-Niya and H Modarress, JOURNAL OF NATURAL GAS CHEMISTRY, 20, 577-584 (2011). (DOI: 10.1016/S1003-9953(10)60242-3) (abstract)
Molecular Dynamics Investigation of beta-SiC Behavior Under Three-Axial Tensile Loading, B Mortazavi and A Simchi and MK Besharati-Givi and A Rajabpour, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8, 2187-2192 (2011). (DOI: 10.1166/jctn.2011.1942) (abstract)
Semiconducting graphene nanoribbon retains band gap on amorphous or crystalline SiO2, MZ Hossain, APPLIED PHYSICS LETTERS, 99, 183103 (2011). (DOI: 10.1063/1.3657494) (abstract)
Potential of mean force between identical charged nanoparticles immersed in a size-asymmetric monovalent electrolyte, GI Guerrero- Garcia and P Gonzalez-Mozuelos and MO de la Cruz, JOURNAL OF CHEMICAL PHYSICS, 135, 164705 (2011). (DOI: 10.1063/1.3656763) (abstract)
Synergetic effects of dual-beam implantation on the microstructural development in silicon, F Fortuna and VA Borodin and MO Ruault and E Oliviero and MA Kirk, PHYSICAL REVIEW B, 84, 144118 (2011). (DOI: 10.1103/PhysRevB.84.144118) (abstract)
Melting of copper under high pressures by molecular dynamics simulation, YN Wu and LP Wang and YS Huang and DM Wang, CHEMICAL PHYSICS LETTERS, 515, 217-220 (2011). (DOI: 10.1016/j.cplett.2011.08.097) (abstract)
Energetics of small hydrogen-vacancy clusters in bcc iron, E Hayward and C Deo, JOURNAL OF PHYSICS-CONDENSED MATTER, 23, 425402 (2011). (DOI: 10.1088/0953-8984/23/42/425402) (abstract)
Linking Network Microstructure to Macroscopic Properties of Siloxane Elastomers Using Combined Nuclear Magnetic Resonance and Mesoscale Computational Modeling, BP Mayer and JP Lewicki and TH Weisgraber and W Small and SC Chinn and RS Maxwell, MACROMOLECULES, 44, 8106-8115 (2011). (DOI: 10.1021/ma2019039) (abstract)
Phase transitions of a single polyelectrolyte in a poor solvent with explicit counterions, A Varghese and S Vemparala and R Rajesh, JOURNAL OF CHEMICAL PHYSICS, 135, 154902 (2011). (DOI: 10.1063/1.3653378) (abstract)
Guided self-assembly of electrostatic binary monolayers via isothermal- isobaric control, NV Shestopalov and G Henkelman and GJ Rodin, JOURNAL OF CHEMICAL PHYSICS, 135, 154501 (2011). (DOI: 10.1063/1.3650370) (abstract)
Short-to-medium range order of Al-Mg metallic glasses studied by molecular dynamics simulations, CC Wang and CH Wong, JOURNAL OF ALLOYS AND COMPOUNDS, 509, 10222-10229 (2011). (DOI: 10.1016/j.jallcom.2011.08.075) (abstract)
Nanoscale fluid-structure interaction: Flow resistance and energy transfer between water and carbon nanotubes, C Chen and M Ma and K Jin and JZ Liu and LM Shen and QS Zheng and ZP Xu, PHYSICAL REVIEW E, 84, 046314 (2011). (DOI: 10.1103/PhysRevE.84.046314) (abstract)
Kinetic activation-relaxation technique, LK Beland and P Brommer and F El-Mellouhi and JF Joly and N Mousseau, PHYSICAL REVIEW E, 84, 046704 (2011). (DOI: 10.1103/PhysRevE.84.046704) (abstract)
Molecular dynamics study of the effect of pressure on the terahertz- region infrared spectrum of crystalline pentaerythritol tetranitrate, A Pereverzev and TD Sewell, CHEMICAL PHYSICS LETTERS, 515, 32-36 (2011). (DOI: 10.1016/j.cplett.2011.09.009) (abstract)
Lattice thermal conductivity of ultra high temperature ceramics ZrB2 and HfB2 from atomistic simulations, JW Lawson and MS Daw and CW Bauschlicher, JOURNAL OF APPLIED PHYSICS, 110, 083507 (2011). (DOI: 10.1063/1.3647754) (abstract)
Effect of wall roughness on fluid transport resistance in nanopores, BX Xu and YB Li and T Park and X Chen, JOURNAL OF CHEMICAL PHYSICS, 135, 144703 (2011). (DOI: 10.1063/1.3651158) (abstract)
Understanding Three Hydration-Dependent Transitions of Zwitterionic Carboxybetaine Hydrogel by Molecular Dynamics Simulations, Y He and Q Shao and HK Tsao and SF Chen and WA Goddard and SY Jiang, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 11575-11580 (2011). (DOI: 10.1021/jp204682x) (abstract)
Polymer-induced entropic depletion potential, XZ Cao and H Merlitz and CX Wu and JU Sommer, PHYSICAL REVIEW E, 84, 041802 (2011). (DOI: 10.1103/PhysRevE.84.041802) (abstract)
Ordering effects in disordered systems: the Au-Si system, N Jakse and TLT Nguyen and A Pasturel, JOURNAL OF PHYSICS-CONDENSED MATTER, 23, 404205 (2011). (DOI: 10.1088/0953-8984/23/40/404205) (abstract)
Reduction of phonon lifetimes and thermal conductivity of a carbon nanotube on amorphous silica, ZY Ong and E Pop and J Shiomi, PHYSICAL REVIEW B, 84, 165418 (2011). (DOI: 10.1103/PhysRevB.84.165418) (abstract)
Mechanical properties of grafold: a demonstration of strengthened graphene, YP Zheng and N Wei and ZY Fan and LQ Xu and ZG Huang, NANOTECHNOLOGY, 22, 405701 (2011). (DOI: 10.1088/0957-4484/22/40/405701) (abstract)
The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water, DT Limmer and D Chandler, JOURNAL OF CHEMICAL PHYSICS, 135, 134503 (2011). (DOI: 10.1063/1.3643333) (abstract)
Relation between Microstructure and Charge Transport in Polymers of Different Regioregularity, DP McMahon and DL Cheung and L Goris and J Dacuna and A Salleo and A Troisi, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 19386-19393 (2011). (DOI: 10.1021/jp207026s) (abstract)
Stress evolution during the oxidation of silicon nanowires in the sub-10 nm diameter regime, BH Kim and M Pamungkas and M Park and G Kim and KR Lee and YC Chung, APPLIED PHYSICS LETTERS, 99, 143115 (2011). (DOI: 10.1063/1.3643038) (abstract)
Strain enhanced defect reactivity at grain boundaries in polycrystalline graphene, B Wang and Y Puzyrev and ST Pantelides, CARBON, 49, 3983-3988 (2011). (DOI: 10.1016/j.carbon.2011.05.038) (abstract)
Effect of Cutoff Radius on the Surface Tension of Nanoscale Bubbles, IA Cosden and JR Lukes, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 133, 101501 (2011). (DOI: 10.1115/1.4004167) (abstract)
Molecular dynamics study of the thermal conductivity of amorphous nanoporous silica, T Coquil and J Fang and L Pilon, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 54, 4540-4548 (2011). (DOI: 10.1016/j.ijheatmasstransfer.2011.06.024) (abstract)
Energetics and diffusional properties of He in BCC Mo: An empirical potential for molecular dynamics simulations, YF Zhang and PC Millett and M Tonks, COMPUTATIONAL MATERIALS SCIENCE, 50, 3224-3229 (2011). (DOI: 10.1016/j.commatsci.2011.06.005) (abstract)
Phonon dispersion measured directly from molecular dynamics simulations, LT Kong, COMPUTER PHYSICS COMMUNICATIONS, 182, 2201-2207 (2011). (DOI: 10.1016/j.cpc.2011.04.019) (abstract)
The Rise and Fall of Anomalies in Tetrahedral Liquids, W Hujo and BS Jabes and VK Rana and C Chakravarty and V Molinero, JOURNAL OF STATISTICAL PHYSICS, 145, 293-312 (2011). (DOI: 10.1007/s10955-011-0293-9) (abstract)
Quantifying Density Fluctuations in Volumes of All Shapes and Sizes Using Indirect Umbrella Sampling, AJ Patel and P Varilly and D Chandler and S Garde, JOURNAL OF STATISTICAL PHYSICS, 145, 265-275 (2011). (DOI: 10.1007/s10955-011-0269-9) (abstract)
Insights into Ligand-Protein Binding from Local Mechanical Response, JS Patel and D Branduardi and M Masetti and W Rocchia and A Cavalli, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 3368-3378 (2011). (DOI: 10.1021/ct200324j) (abstract)
Application of a Continuum Mean Field Approximation to Fullerenes in Lipid Bilayers, RJKU Ranatunga and SO Nielsen, CURRENT NANOSCIENCE, 7, 667-673 (2011). (abstract)
Reversible phase transformation in graphene nano-ribbons: Lattice shearing based mechanism, F Ma and YJ Sun and DY Ma and KW Xu and PK Chu, ACTA MATERIALIA, 59, 6783-6789 (2011). (DOI: 10.1016/j.actamat.2011.07.036) (abstract)
Reaching theoretical strengths in nanocrystalline Cu by grain boundary doping, NQ Vo and J Schafer and RS Averback and K Albe and Y Ashkenazy and P Bellon, SCRIPTA MATERIALIA, 65, 660-663 (2011). (DOI: 10.1016/j.scriptamat.2011.06.048) (abstract)
Deformation of silicon nanowires studied by molecular dynamics simulations, J Guenole and J Godet and S Brochard, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, 074003 (2011). (DOI: 10.1088/0965-0393/19/7/074003) (abstract)
Curvature-dependent surface energy and implications for nanostructures, P Chhapadia and P Mohammadi and P Sharma, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 59, 2103-2115 (2011). (DOI: 10.1016/j.jmps.2011.06.007) (abstract)
Effect of Temperature on Water Molecules in a Model Epoxy Molding Compound: Molecular Dynamics Simulation Approach, SG Lee and JI Choi and W Koh and SS Jang and J Kim and G Kim, IEEE TRANSACTIONS ON COMPONENTS PACKAGING AND MANUFACTURING TECHNOLOGY, 1, 1533-1542 (2011). (DOI: 10.1109/TCPMT.2011.2160343) (abstract)
Thermal annealing of shear bands in deformed metallic glasses: Recovery mechanisms in Cu64Zr36 studied by molecular dynamics simulations, Y Ritter and K Albe, ACTA MATERIALIA, 59, 7082-7094 (2011). (DOI: 10.1016/j.actamat.2011.07.063) (abstract)
Comparison of atomistic and elasticity approaches for carbon diffusion near line defects in alpha-iron, RGA Veiga and M Perez and CS Becquart and E Clouet and C Domain, ACTA MATERIALIA, 59, 6963-6974 (2011). (DOI: 10.1016/j.actamat.2011.07.048) (abstract)
Deformation mechanisms, length scales and optimizing the mechanical properties of nanotwinned metals, ZX Wu and YW Zhang and DJ Srolovitz, ACTA MATERIALIA, 59, 6890-6900 (2011). (DOI: 10.1016/j.actamat.2011.07.038) (abstract)
Structure, stability and mechanical properties of internal interfaces in Cu64Zr36 nanoglasses studied by MD simulations, Y Ritter and D Sopu and H Gleiter and K Albe, ACTA MATERIALIA, 59, 6588-6593 (2011). (DOI: 10.1016/j.actamat.2011.07.013) (abstract)
Electrical Transport Properties of Oligothiophene-Based Molecular Films Studied by Current Sensing Atomic Force Microscopy, BLM Hendriksen and F Martin and YB Qi and C Mauldin and N Vukmirovic and JF Ren and H Wormeester and AJ Katan and V Altoe and S Aloni and JMJ Frechet and LW Wang and M Salmeron, NANO LETTERS, 11, 4107-4112 (2011). (DOI: 10.1021/nl202720y) (abstract)
Size and temperature dependent stability and phase transformation in single-crystal zirconium nanowire, VK Sutrakar and DR Mahapatra, JOURNAL OF NANOPARTICLE RESEARCH, 13, 5335-5346 (2011). (DOI: 10.1007/s11051-011-0519-4) (abstract)
Superductile, Wavy Silica Nanostructures Inspired by Diatom Algae, AP Garcia and N Pugno and MJ Buehler, ADVANCED ENGINEERING MATERIALS, 13, B405-B414 (2011). (DOI: 10.1002/adem.201080113) (abstract)
Heat conduction in graphene flakes with inhomogeneous mass interface, J Cheh and H Zhao, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, P10031 (2011). (DOI: 10.1088/1742-5468/2011/10/P10031) (abstract)
Understanding properties of copoly(arylene ether nitrile)s high- performance polymer electrolyte membranes for fuel cells from molecular dynamics simulations, T Ohkubo and Y Iwadate and YS Kim and N Henson and YK Choe, THEORETICAL CHEMISTRY ACCOUNTS, 130, 555-561 (2011). (DOI: 10.1007/s00214-011-1056-z) (abstract)
Thermal conductivity of periodic array of intermolecular junctions of silicon nanowires, XM Yang and AC To and M Kirca, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 44, 141-145 (2011). (DOI: 10.1016/j.physe.2011.08.003) (abstract)
Parallel Molecular Dynamics with Irregular Domain Decomposition, M Bisson and M Bernaschi and S Melchionna, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 10, 1071-1088 (2011). (DOI: 10.4208/cicp.140810.021210a) (abstract)
Atomistic Exploration of Deformation Properties of Copper Nanowires with Pre-Existing Defects, HF Zhan and YT Gu, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 80, 23-56 (2011). (abstract)
Interactions of End-functionalized Nanotubes with Lipid Vesicles: Spontaneous Insertion and Nanotube Self-Organization, M Dutt and MJ Nayhouse and O Kuksenok and SR Little and AC Balazs, CURRENT NANOSCIENCE, 7, 699-715 (2011). (DOI: 10.2174/157341311797483772) (abstract)
Thermal Conductivity Calculation with the Molecular Dynamics Direct Method II: Improving the Computational Efficiency, PC Howell, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8, 2144-2154 (2011). (DOI: 10.1166/jctn.2011.1936) (abstract)
Thermal Conductivity Calculation with the Molecular Dynamics Direct Method I: More Robust Simulations of Solid Materials, PC Howell, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8, 2129-2143 (2011). (DOI: 10.1166/jctn.2011.1935) (abstract)
Wave Propagation and Scattering in Deformed Single-Wall Carbon Nanotubes, C Lin and HT Wang and W Yang, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8, 2019-2024 (2011). (DOI: 10.1166/jctn.2011.1919) (abstract)
The Influence of Molecular Adsorption on Elongating Gold Nanowires, WR French and CR Iacovella and PT Cummings, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 18422-18433 (2011). (DOI: 10.1021/jp203837r) (abstract)
A molecular dynamics investigation of the structural and dynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide, HJ Liu and E Maginn, JOURNAL OF CHEMICAL PHYSICS, 135, 124507 (2011). (DOI: 10.1063/1.3643124) (abstract)
Aggregation of polymer-grafted nanoparticles in good solvents: A hierarchical modeling method, LS Cheng and DP Cao, JOURNAL OF CHEMICAL PHYSICS, 135, 124703 (2011). (DOI: 10.1063/1.3638176) (abstract)
Liquid water can slip on a hydrophilic surface, TA Ho and DV Papavassiliou and LL Lee and A Striolo, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 108, 16170-16175 (2011). (DOI: 10.1073/pnas.1105189108) (abstract)
Structure of solvent-free grafted nanoparticles: Molecular dynamics and density-functional theory, A Chremos and AZ Panagiotopoulos and HY Yu and DL Koch, JOURNAL OF CHEMICAL PHYSICS, 135, 114901 (2011). (DOI: 10.1063/1.3638179) (abstract)
Scaling laws for thermal conductivity of crystalline nanoporous silicon based on molecular dynamics simulations, J Fang and L Pilon, JOURNAL OF APPLIED PHYSICS, 110, 064305 (2011). (DOI: 10.1063/1.3638054) (abstract)
Single mode phonon energy transmission in functionalized carbon nanotubes, J Lee and V Varshney and AK Roy and BL Farmer, JOURNAL OF CHEMICAL PHYSICS, 135, 104109 (2011). (DOI: 10.1063/1.3633514) (abstract)
Starlike Polymer Brushes, H Merlitz and CX Wu and JU Sommer, MACROMOLECULES, 44, 7043-7049 (2011). (DOI: 10.1021/ma201363u) (abstract)
Molecular Simulations of PIM-1-like Polymers of Intrinsic Microporosity, GS Larsen and P Lin and KE Hart and CM Colina, MACROMOLECULES, 44, 6944-6951 (2011). (DOI: 10.1021/ma200345v) (abstract)
First-principle approach to rescale the dynamics of simulated coarse- grained macromolecular liquids, I Lyubimov and MG Guenza, PHYSICAL REVIEW E, 84, 031801 (2011). (DOI: 10.1103/PhysRevE.84.031801) (abstract)
Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials, B Devine and TR Shan and YT Cheng and AJH McGaughey and M Lee and SR Phillpot and SB Sinnott, PHYSICAL REVIEW B, 84, 125308 (2011). (DOI: 10.1103/PhysRevB.84.125308) (abstract)
Nonlinear thermal transport and negative differential thermal conductance in graphene nanoribbons, JN Hu and Y Wang and A Vallabhaneni and XL Ruan and YP Chen, APPLIED PHYSICS LETTERS, 99, 113101 (2011). (DOI: 10.1063/1.3630026) (abstract)
Origin of splitting of the second peak in the pair-distribution function for metallic glasses, SP Pan and JY Qin and WM Wang and TK Gu, PHYSICAL REVIEW B, 84, 092201 (2011). (DOI: 10.1103/PhysRevB.84.092201) (abstract)
Impact of medium-range order on the glass transition in liquid Ni-Si alloys, YJ Lu and P Entel, PHYSICAL REVIEW B, 84, 104203 (2011). (DOI: 10.1103/PhysRevB.84.104203) (abstract)
Molecular Dynamics Simulations of Carbon Dioxide and Water at an Ionic Liquid Interface, ME Perez-Blanco and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 10488-10499 (2011). (DOI: 10.1021/jp203838j) (abstract)
Nanoscale Organization in Aqueous Dicationic Ionic Liquid Solutions, BL Bhargava and ML Klein, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 10439-10446 (2011). (DOI: 10.1021/jp204413n) (abstract)
Radiation-induced damage and evolution of defects in Mo, SV Starikov and Z Insepov and J Rest and AY Kuksin and GE Norman and VV Stegailov and AV Yanilkin, PHYSICAL REVIEW B, 84, 104109 (2011). (DOI: 10.1103/PhysRevB.84.104109) (abstract)
Novel numerical method for calculating the pressure tensor in spherical coordinates for molecular systems, T Nakamura and W Shinoda and T Ikeshoji, JOURNAL OF CHEMICAL PHYSICS, 135, 094106 (2011). (DOI: 10.1063/1.3626410) (abstract)
Interaction between Brush Layers of Bottle-Brush Polyelectrolytes: Molecular Dynamics Simulations, D Russano and JMY Carrillo and AV Dobrynin, LANGMUIR, 27, 11044-11051 (2011). (DOI: 10.1021/la2018067) (abstract)
Self-organizing bioinspired oligothiophene-oligopeptide hybrids, AK Shaytan and EK Schillinger and E Mena-Osteritz and S Schmid and PG Khalatur and P Bauerle and AR Khokhlov, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 2, 525-544 (2011). (DOI: 10.3762/bjnano.2.57) (abstract)
Melting temperature of tungsten from two ab initio approaches, LG Wang and A van de Walle and D Alfe, PHYSICAL REVIEW B, 84, 092102 (2011). (DOI: 10.1103/PhysRevB.84.092102) (abstract)
Molecular dynamics simulations of the scratch test on linear amorphous polymer surfaces: A study of the local friction coefficient, M Solar and H Meyer and C Gauthier and O Benzerara and R Schirrer and J Baschnagel, WEAR, 271, 2751-2758 (2011). (DOI: 10.1016/j.wear.2011.05.026) (abstract)
Automatic distributed workflow generation with GridMD library, IV Morozov and IA Valuev, COMPUTER PHYSICS COMMUNICATIONS, 182, 2052-2058 (2011). (DOI: 10.1016/j.cpc.2011.01.005) (abstract)
Thermodynamic properties of gold-water nanolayer mixtures using molecular dynamics, G Puliti and S Paolucci and M Sen, JOURNAL OF NANOPARTICLE RESEARCH, 13, 4277-4293 (2011). (DOI: 10.1007/s11051-011-0373-4) (abstract)
Friction, slip and structural inhomogeneity of the buried interface, Y Dong and Q Li and J Wu and A Martini, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, 065003 (2011). (DOI: 10.1088/0965-0393/19/6/065003) (abstract)
Effects of temperature and strain rate on fracture properties of amorphous silicon nitride, NB Liao and X Tao and M Zhang and W Xue, JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, 22, 1346-1349 (2011). (DOI: 10.1007/s10854-011-0311-3) (abstract)
Simulating interaction of two symmetric grain boundaries under shear strain conditions, AI Dmitriev and AY Nikonov, TECHNICAL PHYSICS LETTERS, 37, 884-887 (2011). (DOI: 10.1134/S1063785011090185) (abstract)
Thermal transport across Twin Grain Boundaries in Polycrystalline Graphene from Nonequilibrium Molecular Dynamics Simulations, A Bagri and SP Kim and RS Ruoff and VB Shenoy, NANO LETTERS, 11, 3917-3921 (2011). (DOI: 10.1021/nl202118d) (abstract)
Application of Carbon Nanotubes for Removing Organic Contaminants from Water, XM Ma and M Tsige and S Uddin and S Talapatra, MATERIALS EXPRESS, 1, 183-200 (2011). (DOI: 10.1166/mex.2011.1023) (abstract)
A molecular simulation of interactions between graphene nanosheets and supercritical CO2, B Wu and XN Yang, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 361, 1-8 (2011). (DOI: 10.1016/j.jcis.2011.05.021) (abstract)
Molecular dynamics simulations of the relaxation processes in the condensed matter on GPUs, IV Morozov and AM Kazennov and RG Bystryi and GE Norman and VV Pisarev and VV Stegailov, COMPUTER PHYSICS COMMUNICATIONS, 182, 1974-1978 (2011). (DOI: 10.1016/j.cpc.2010.12.026) (abstract)
Step driven competitive epitaxial and self-limited growth of graphene on copper surface, LL Fan and Z Li and ZP Xu and KL Wang and JQ Wei and X Li and J Zou and DH Wu and HW Zhu, AIP ADVANCES, 1, 032145 (2011). (DOI: 10.1063/1.3631775) (abstract)
Self-Assembling Nanofibers from Thiophene - Peptide Diblock Oligomers: A Combined Experimental and Computer Simulations Study, AK Shaytan and EK Schillinger and PG Khalatur and E Mena-Osteritz and J Hentschel and HG Borner and P Bauerle and AR Khokhlov, ACS NANO, 5, 6894-6909 (2011). (DOI: 10.1021/nn2011943) (abstract)
Structural Transitions of Solvent-Free Oligomer-Grafted Nanoparticles, A Chremos and AZ Panagiotopoulos, PHYSICAL REVIEW LETTERS, 107, 105503 (2011). (DOI: 10.1103/PhysRevLett.107.105503) (abstract)
Molten salt eutectics from atomistic simulations, S Jayaraman and AP Thompson and OA von Lilienfeld, PHYSICAL REVIEW E, 84, 030201 (2011). (DOI: 10.1103/PhysRevE.84.030201) (abstract)
A constitutive model with microstructure evolution for flow of rate- independent granular materials, J Sun and S Sundaresan, JOURNAL OF FLUID MECHANICS, 682, 590-616 (2011). (DOI: 10.1017/jfm.2011.251) (abstract)
Acidities of confined water in interlayer space of clay minerals, XD Liu and XC Lu and RC Wang and EJ Meijer and HQ Zhou, GEOCHIMICA ET COSMOCHIMICA ACTA, 75, 4978-4986 (2011). (DOI: 10.1016/j.gca.2011.06.011) (abstract)
A conceptual thermal actuation system driven by interface tension of nanofluids, BX Xu and Y Qiao and T Park and M Tak and QL Zhou and X Chen, ENERGY & ENVIRONMENTAL SCIENCE, 4, 3632-3639 (2011). (DOI: 10.1039/c1ee01405f) (abstract)
Atomistic insights into dislocation-based mechanisms of void growth and coalescence, CW Mi and DA Buttry and P Sharma and DA Kouris, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 59, 1858-1871 (2011). (DOI: 10.1016/j.jmps.2011.05.008) (abstract)
Reactive molecular dynamics simulation of early stage of dry oxidation of Si (100) surface, MA Pamungkas and M Joe and BH Kim and KR Lee, JOURNAL OF APPLIED PHYSICS, 110, 053513 (2011). (DOI: 10.1063/1.3632968) (abstract)
Controlling the Velocity of Jumping Nanodroplets Via Their Initial Shape and Temperature, M Fuentes-Cabrera and BH Rhodes and MI Baskes and H Terrones and JD Fowlkes and ML Simpson and PD Rack, ACS NANO, 5, 7130-7136 (2011). (DOI: 10.1021/nn2018254) (abstract)
PERFORMANCE IMPLICATIONS OF NONUNIFORM DEVICE TOPOLOGIES IN SCALABLE HETEROGENEOUS ARCHITECTURES, JS Meredith and PC Roth and KL Spafford and JS Vetter, IEEE MICRO, 31, 66-75 (2011). (DOI: 10.1109/MM.2011.79) (abstract)
Molecular Dynamics Simulation of Defect Substructure Evolution and Mechanisms of Plastic Deformation in Aluminium Nanocrystals, YG Gordienko, METALLOFIZIKA I NOVEISHIE TEKHNOLOGII, 33, 1217-1247 (2011). (abstract)
The Role of Interface Structure in Spallation of a Layered Nanocomposite, N Gupta and MI Baskes and SG Srinivasan, JOM, 63, 74-77 (2011). (abstract)
Melting of iron at the Earth's core conditions by molecular dynamics simulation, YN Wu and DM Wang and YS Huang, AIP ADVANCES, 1, 032122 (2011). (DOI: 10.1063/1.3624736) (abstract)
Thermal conductivity reduction in core-shell nanowires, M Hu and XL Zhang and KP Giapis and D Poulikakos, PHYSICAL REVIEW B, 84, 085442 (2011). (DOI: 10.1103/PhysRevB.84.085442) (abstract)
General approach for preparing atomistically detailed model structures of amorphous polymers, KS Khare and R Khare, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 242 (2011). (abstract)
Improved Classical United-Atom Force Field for Imidazolium-Based Ionic Liquids: Tetrafluoroborate, Hexafluorophosphate, Methylsulfate, Trifluoromethylsulfonate, Acetate, Trifluoroacetate, and Bis(trifluoromethylsulfonyl)amide, XJ Zhong and ZP Liu and DP Cao, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 10027-10040 (2011). (DOI: 10.1021/jp204148q) (abstract)
Pseudoelastic Deformation during Nanoscale Adhesive Contact Formation, D Mordehai and E Rabkin and DJ Srolovitz, PHYSICAL REVIEW LETTERS, 107, 096101 (2011). (DOI: 10.1103/PhysRevLett.107.096101) (abstract)
Void formation in melt-grown silicon studied by molecular dynamics simulations: From grown-in faulted dislocation loops to vacancy clusters, J Pohl and K Albe, APPLIED PHYSICS LETTERS, 99, 081910 (2011). (DOI: 10.1063/1.3630028) (abstract)
An enthalpy landscape view of homogeneous melting in crystals, AM Nieves and T Sinno, JOURNAL OF CHEMICAL PHYSICS, 135, 074504 (2011). (DOI: 10.1063/1.3624656) (abstract)
Order parameters for the multistep crystallization of clathrate hydrates, LC Jacobson and M Matsumoto and V Molinero, JOURNAL OF CHEMICAL PHYSICS, 135, 074501 (2011). (DOI: 10.1063/1.3613667) (abstract)
Effects of epitaxial strain on the melting of supported nickel nanoparticles, D Schebarchov and SC Hendy, PHYSICAL REVIEW B, 84, 085407 (2011). (DOI: 10.1103/PhysRevB.84.085407) (abstract)
Determining factors of thermoelectric properties of semiconductor nanowires, DO Demchenko and PD Heinz and B Lee, NANOSCALE RESEARCH LETTERS, 6, 502 (2011). (DOI: 10.1186/1556-276X-6-502) (abstract)
Hydrodynamics in Clay Nanopores, A Botan and B Rotenberg and V Marry and P Turq and B Noetinger, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 16109-16115 (2011). (DOI: 10.1021/jp204772c) (abstract)
Capture of Volatile Iodine, a Gaseous Fission Product, by Zeolitic Imidazolate Framework-8, DF Sava and MA Rodriguez and KW Chapman and PJ Chupas and JA Greathouse and PS Crozier and TM Nenoff, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 12398-12401 (2011). (DOI: 10.1021/ja204757x) (abstract)
A practical integral equation for the structure and thermodynamics of hard sphere Coulomb fluids, JW Zwanikken and PK Jha and MO de la Cruz, JOURNAL OF CHEMICAL PHYSICS, 135, 064106 (2011). (DOI: 10.1063/1.3624809) (abstract)
Effect of substrate modes on thermal transport in supported graphene, ZY Ong and E Pop, PHYSICAL REVIEW B, 84, 075471 (2011). (DOI: 10.1103/PhysRevB.84.075471) (abstract)
Molecular dynamics study of nanoparticle stability at liquid interfaces: Effect of nanoparticle-solvent interaction and capillary waves, DL Cheung, JOURNAL OF CHEMICAL PHYSICS, 135, 054704 (2011). (DOI: 10.1063/1.3618553) (abstract)
Diffusive molecular dynamics and its application to nanoindentation and sintering, J Li and S Sarkar and WT Cox and TJ Lenosky and E Bitzek and YZ Wang, PHYSICAL REVIEW B, 84, 054103 (2011). (DOI: 10.1103/PhysRevB.84.054103) (abstract)
Fluctuation-Induced Tunneling Conductivity in Nanoporous TiO2 Thin Films, SJ Konezny and C Richter and RC Snoeberger and AR Parent and GW Brudvig and CA Schmuttenmaer and VS Batista, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 1931-1936 (2011). (DOI: 10.1021/jz200853v) (abstract)
A Novel Method to Improve Crystallinity of Supported Nanoparticles Using Low Melting Point Metals, Y Liu and ZP Zhu and GY Liu and ZH Xu and SM Kuznicki and H Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 14591-14597 (2011). (DOI: 10.1021/jp203155z) (abstract)
Structure and Dynamics of Neat and CO2-Reacted Ionic Liquid Tetrabutylphosphonium 2-Cyanopyrrolide, H Wu and JK Shah and CM Tenney and TW Rosch and EJ Maginn, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 50, 8983-8993 (2011). (DOI: 10.1021/ie200518f) (abstract)
A molecular model for carbon black primary particles with internal nanoporosity, SA Ban and K Malek and C Huang and ZS Liu, CARBON, 49, 3362-3370 (2011). (DOI: 10.1016/j.carbon.2011.04.044) (abstract)
Dynamical simulations of radiation damage induced by 10 keV energetic recoils in UO2, XF Tian and T Gao and CS Long and JK Li and G Jiang and HX Xiao, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 269, 1771-1776 (2011). (DOI: 10.1016/j.nimb.2011.04.115) (abstract)
Efficient Implementations of Molecular Dynamics Simulations for Lennard-Jones Systems, H Watanabe and M Suzuki and N Ito, PROGRESS OF THEORETICAL PHYSICS, 126, 203-235 (2011). (DOI: 10.1143/PTP.126.203) (abstract)
The stress response in confined arrays of frictional and frictionless particles, A Cakir and LE Silbert, JOURNAL OF STATISTICAL MECHANICS- THEORY AND EXPERIMENT, P08005 (2011). (DOI: 10.1088/1742-5468/2011/08/P08005) (abstract)
Observation of nonclassical scaling laws in the quality factors of cantilevered carbon nanotube resonators, AK Vallabhaneni and JF Rhoads and JY Murthy and XL Ruan, JOURNAL OF APPLIED PHYSICS, 110, 034312 (2011). (DOI: 10.1063/1.3611396) (abstract)
Viscous damping of nanobeam resonators: Humidity, thermal noise, and a paddling effect, C Chen and M Ma and JZ Liu and QS Zheng and ZP Xu, JOURNAL OF APPLIED PHYSICS, 110, 034320 (2011). (DOI: 10.1063/1.3619854) (abstract)
Modelling proteins: Conformational sampling and reconstruction of folding kinetics, K Klenin and B Strode and DJ Wales and W Wenzel, BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS, 1814, 977-1000 (2011). (DOI: 10.1016/j.bbapap.2010.09.006) (abstract)
Interface thermal resistance and thermal rectification in hybrid graphene-graphane nanoribbons: A nonequilibrium molecular dynamics study, A Rajabpour and SMV Allaei and F Kowsary, APPLIED PHYSICS LETTERS, 99, 051917 (2011). (DOI: 10.1063/1.3622480) (abstract)
NANOSCALE VIEW OF SHOCK WAVE PROPAGATION IN SINGLE CRYSTAL FE,W, AND TA FOR NUCLEAR FUSION TECHNOLOGY, S Cuesta-Lopez and JM Perlado, FUSION SCIENCE AND TECHNOLOGY, 60, 590-594 (2011). (DOI: 10.13182/FST11-A12447) (abstract)
Homogeneous nucleation of dislocations, GE Norman and AV Yanilkin, PHYSICS OF THE SOLID STATE, 53, 1614-1619 (2011). (DOI: 10.1134/S1063783411080221) (abstract)
On the wear mechanism of thin nickel film during AFM-based scratching process using molecular dynamics, HM Khan and SG Kim, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 25, 2111-2120 (2011). (DOI: 10.1007/s12206-011-0606-6) (abstract)
Atomistic simulations on the mechanical properties of a silicon nanofilm covered with graphene, YH Jing and NR Aluru, COMPUTATIONAL MATERIALS SCIENCE, 50, 3063-3066 (2011). (DOI: 10.1016/j.commatsci.2011.05.029) (abstract)
Interatomic potentials for Zirconium Diboride and Hafnium Diboride, MS Daw and JW Lawson and CW Bauschlicher, COMPUTATIONAL MATERIALS SCIENCE, 50, 2828-2835 (2011). (DOI: 10.1016/j.commatsci.2011.04.038) (abstract)
Formation of fibrillar aggregates in concentrated solutions of rigid- chain amphiphilic macromolecules with fixed torsion and bend angles, MK Glagolev and VV Vasilevskaya and AR Khokhlov, POLYMER SCIENCE SERIES A, 53, 733-743 (2011). (DOI: 10.1134/S0965545X11080037) (abstract)
A nanoscale numerical model of calcium silicate hydrate, PC Fonseca and HM Jennings and JE Andrade, MECHANICS OF MATERIALS, 43, 408-419 (2011). (DOI: 10.1016/j.mechmat.2011.05.004) (abstract)
Laser ablation of gold: Experiment and atomistic simulation, SV Starikov and VV Stegailov and GE Norman and VE Fortov and M Ishino and M Tanaka and N Hasegawa and M Nishikino and T Ohba and T Kaihori and E Ochi and T Imazono and T Kavachi and S Tamotsu and TA Pikuz and IY Skobelev and AY Faenov, JETP LETTERS, 93, 642-647 (2011). (DOI: 10.1134/S0021364011110129) (abstract)
Dynamics of polymers across an interface, F Pierce and D Perahia and GS Grest, EPL, 95, 46001 (2011). (DOI: 10.1209/0295-5075/95/46001) (abstract)
Size effect in compression of single-crystal gold microparticles, D Mordehai and SW Lee and B Backes and DJ Srolovitz and WD Nix and E Rabkin, ACTA MATERIALIA, 59, 5202-5215 (2011). (DOI: 10.1016/j.actamat.2011.04.057) (abstract)
Thermal transport in graphene-based nanocomposite, L Hu and T Desai and P Keblinski, JOURNAL OF APPLIED PHYSICS, 110, 033517 (2011). (DOI: 10.1063/1.3610386) (abstract)
Molecular dynamics simulations for the prediction of thermal conductivity of bulk silicon and silicon nanowires: Influence of interatomic potentials and boundary conditions, CA da Cruz and K Termentzidis and P Chantrenne and X Kleber, JOURNAL OF APPLIED PHYSICS, 110, 034309 (2011). (DOI: 10.1063/1.3615826) (abstract)
Calculation of the substitutional fraction of ion-implanted He in an alpha-Fe target, P Erhart and J Marian, JOURNAL OF NUCLEAR MATERIALS, 414, 426-430 (2011). (DOI: 10.1016/j.jnucmat.2011.05.017) (abstract)
Functionality of conventional brake friction materials - Perceptions from findings observed at different length scales, W Osterle and AI Dmitriev, WEAR, 271, 2198-2207 (2011). (DOI: 10.1016/j.wear.2010.11.035) (abstract)
Viscosity of Liquid Perfluoroalkanes and Perfluoroalkylalkane Surfactants, P Morgado and CMC Laginhas and J Ben Lewis and C McCabe and LFG Martins and EJM Filipe, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 9130-9139 (2011). (DOI: 10.1021/jp201364k) (abstract)
Polyelectrolytes in Salt Solutions: Molecular Dynamics Simulations, JMY Carrillo and AV Dobrynin, MACROMOLECULES, 44, 5798-5816 (2011). (DOI: 10.1021/ma2007943) (abstract)
Crystallization of amorphous silicon induced by mechanical shear deformations, A Kerrache and N Mousseau and LJ Lewis, PHYSICAL REVIEW B, 84, 014110 (2011). (DOI: 10.1103/PhysRevB.84.014110) (abstract)
Mechanical and thermal transport properties of graphene with defects, F Hao and DN Fang and ZP Xu, APPLIED PHYSICS LETTERS, 99, 041901 (2011). (DOI: 10.1063/1.3615290) (abstract)
Ultrafast nano-oscillators based on interlayer-bridged carbon nanoscrolls, Z Zhang and T Li, NANOSCALE RESEARCH LETTERS, 6, 470 (2011). (DOI: 10.1186/1556-276X-6-470) (abstract)
Anisotropic size effect in strength in coherent nanowires with tilted twins, YJ Wei, PHYSICAL REVIEW B, 84, 014107 (2011). (DOI: 10.1103/PhysRevB.84.014107) (abstract)
Entropy and the driving force for the filling of carbon nanotubes with water, TA Pascal and WA Goddard and Y Jung, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 108, 11794-11798 (2011). (DOI: 10.1073/pnas.1108073108) (abstract)
Atomistic predictions of dislocation nucleation with transition state theory, LD Nguyen and KL Baker and DH Warner, PHYSICAL REVIEW B, 84, 024118 (2011). (DOI: 10.1103/PhysRevB.84.024118) (abstract)
Time-dependent density functional study of field emission from nanotubes composed of C, BN, SiC, Si, and GaN, JA Driscoll and S Bubin and WR French and K Varga, NANOTECHNOLOGY, 22, 285702 (2011). (DOI: 10.1088/0957-4484/22/28/285702) (abstract)
Why is Understanding Glassy Polymer Mechanics So Difficult?, RS Hoy, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 49, 979-984 (2011). (DOI: 10.1002/polb.22276) (abstract)
A molecular dynamics simulation study of the crystal-melt interfacial free energy and its anisotropy in the Cu-Ag-Au ternary system, AA Potter and JJ Hoyt, JOURNAL OF CRYSTAL GROWTH, 327, 227-232 (2011). (DOI: 10.1016/j.jcrysgro.2011.05.015) (abstract)
Molecular simulation of bundle-like crystal nucleation from n-eicosane melts, P Yi and GC Rutledge, JOURNAL OF CHEMICAL PHYSICS, 135, 024903 (2011). (DOI: 10.1063/1.3608056) (abstract)
Molecular conformational stability in cyclotrimethylene trinitramine crystals, N Mathew and RC Picu, JOURNAL OF CHEMICAL PHYSICS, 135, 024510 (2011). (DOI: 10.1063/1.3609769) (abstract)
Molecular dynamics simulations of nanometric metallic multilayers: Reactivity of the Ni-Al system, F Baras and O Politano, PHYSICAL REVIEW B, 84, 024113 (2011). (DOI: 10.1103/PhysRevB.84.024113) (abstract)
Heat conduction across a solid-solid interface: Understanding nanoscale interfacial effects on thermal resistance, G Balasubramanian and IK Puri, APPLIED PHYSICS LETTERS, 99, 013116 (2011). (DOI: 10.1063/1.3607477) (abstract)
A Monte-Carlo study of the phonon transport in nanowire-embedded composites, MJ Huang and TY Kang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 50, 1156-1163 (2011). (DOI: 10.1016/j.ijthermalsci.2011.02.011) (abstract)
Structural solution using molecular dynamics: Fundamentals and a case study of epoxy-silica interface, O Buyukozturk and MJ Buehler and D Lau and C Tuakta, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 48, 2131-2140 (2011). (DOI: 10.1016/j.ijsolstr.2011.03.018) (abstract)
Liquid-liquid critical point in supercooled silicon, VV Vasisht and S Saw and S Sastry, NATURE PHYSICS, 7, 549-553 (2011). (DOI: 10.1038/NPHYS1993) (abstract)
Twisted and coiled ultralong multilayer graphene ribbons, S Cranford and MJ Buehler, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, 054003 (2011). (DOI: 10.1088/0965-0393/19/5/054003) (abstract)
The minimal nanowire: Mechanical properties of carbyne, AK Nair and SW Cranford and MJ Buehler, EPL, 95, 16002 (2011). (DOI: 10.1209/0295-5075/95/16002) (abstract)
Quantification of Computational Uncertainty for Molecular and Continuum Methods in Thermo-Fluid Sciences, D Drikakis and N Asproulis, APPLIED MECHANICS REVIEWS, 64, 040801 (2011). (DOI: 10.1115/1.4006213) (abstract)
The effects of vacancy defects and nitrogen doping on the thermal conductivity of armchair (10,10) single-wall carbon nanotubes, SK Chien and YT Yang and CK Chen, SOLID STATE COMMUNICATIONS, 151, 1004-1008 (2011). (DOI: 10.1016/j.ssc.2011.04.025) (abstract)
Effect of Cu and Ag solute segregation on beta Sn grain boundary diffusivity, MS Sellers and AJ Schultz and C Basaran and DA Kofke, JOURNAL OF APPLIED PHYSICS, 110, 013528 (2011). (DOI: 10.1063/1.3606421) (abstract)
Novel approaches to multiscale modelling in materials science, JA Elliott, INTERNATIONAL MATERIALS REVIEWS, 56, 207-225 (2011). (DOI: 10.1179/1743280410Y.0000000002) (abstract)
Effect of temperature on structure and water transport of hydrated sulfonated poly(ether ether ketone): A molecular dynamics simulation approach, GF Brunello and WR Mateker and SG Lee and JI Choi and SS Jang, JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY, 3, 043111 (2011). (DOI: 10.1063/1.3608912) (abstract)
Composition mapping in InGaN by scanning transmission electron microscopy, A Rosenauer and T Mehrtens and K Muller and K Gries and M Schowalter and PV Satyam and S Bley and C Tessarek and D Hommel and K Sebald and M Seyfried and J Gutowski and A Avramescu and K Engl and S Lutgen, ULTRAMICROSCOPY, 111, 1316-1327 (2011). (DOI: 10.1016/j.ultramic.2011.04.009) (abstract)
Phase Transitions of Water in Graphite and Mica Pores, R Srivastava and H Docherty and JK Singh and PT Cummings, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 12448-12457 (2011). (DOI: 10.1021/jp2003563) (abstract)
Accuracy of existing atomic potentials for the CdTe semiconductor compound, DK Ward and XW Zhou and BM Wong and FP Doty and JA Zimmerman, JOURNAL OF CHEMICAL PHYSICS, 134, 244703 (2011). (DOI: 10.1063/1.3596746) (abstract)
Terahertz spectrum and normal-mode relaxation in pentaerythritol tetranitrate: Effect of changes in bond-stretching force-field terms, A Pereverzeva and TD Sewellb, JOURNAL OF CHEMICAL PHYSICS, 134, 244502 (2011). (DOI: 10.1063/1.3600756) (abstract)
Conformational study of a single molecule of poly para phenylene ethynylenes in dilute solutions, S Maskey and F Pierce and D Perahia and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 134, 244906 (2011). (DOI: 10.1063/1.3604820) (abstract)
Order and Phase Behavior of a Cylinder Forming Diblock Copolymers and Nano-Particles Mixture in Confinement: A Molecular Dynamics Study, LS Shagolsem and JU Sommer, MACROMOLECULAR THEORY AND SIMULATIONS, 20, 329-339 (2011). (DOI: 10.1002/mats.201000095) (abstract)
Nanoparticle Dispersion and Aggregation in Polymer Nanocomposites: Insights from Molecular Dynamics Simulation, J Liu and YY Gao and DP Cao and LQ Zhang and ZH Guo, LANGMUIR, 27, 7926-7933 (2011). (DOI: 10.1021/la201073m) (abstract)
Heat conduction across molecular junctions between nanoparticles, S Merabia and JL Barrat and LJ Lewis, JOURNAL OF CHEMICAL PHYSICS, 134, 234707 (2011). (DOI: 10.1063/1.3600667) (abstract)
Determination of Binding Energy and Solubility Parameters for Functionalized Gold Nanoparticles by Molecular Dynamics Simulation, BJ Henz and PW Chung and JW Andzelm and TL Chantawansri and JL Lenhart and FL Beyer, LANGMUIR, 27, 7836-7842 (2011). (DOI: 10.1021/la2005024) (abstract)
Nanophase Segregation in Supercooled Aqueous Solutions and Their Glasses Driven by the Polyamorphism of Water, L Le and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 5900-5907 (2011). (DOI: 10.1021/jp1102065) (abstract)
Quantifying the defect-dominated size effect of fracture strain in single crystalline ZnO nanowires, MR He and P Xiao and J Zhao and S Dai and FJ Ke and J Zhu, JOURNAL OF APPLIED PHYSICS, 109, 123504 (2011). (DOI: 10.1063/1.3594655) (abstract)
Evaporation of Lennard-Jones fluids, SF Cheng and JB Lechman and SJ Plimpton and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 134, 224704 (2011). (DOI: 10.1063/1.3595260) (abstract)
Effect of sp(3)-hybridized defects on the oscillatory behavior of carbon nanotube oscillators, TY Guo and TW Ding and QX Pei and YW Zhang, PHYSICS LETTERS A, 375, 2400-2404 (2011). (DOI: 10.1016/j.physleta.2011.05.003) (abstract)
Packing of Soft Asymmetric Dumbbells, A Saric and B Bozorgui and A Cacciuto, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 7182-7189 (2011). (DOI: 10.1021/jp107545w) (abstract)
Sintering Rate and Mechanism of TiO2 Nanoparticles by Molecular Dynamics, B Buesser and AJ Grohn and SE Pratsinis, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 11030-11035 (2011). (DOI: 10.1021/jp2032302) (abstract)
Relationship between hardness and dislocation processes in a nanocrystalline metal at the atomic scale, F Sansoz and KD Stevenson, PHYSICAL REVIEW B, 83, 224101 (2011). (DOI: 10.1103/PhysRevB.83.224101) (abstract)
Flowing damage in ion-implanted amorphous silicon, JC Pothier and F Schiettekatte and LJ Lewis, PHYSICAL REVIEW B, 83, 235206 (2011). (DOI: 10.1103/PhysRevB.83.235206) (abstract)
Phonostat: Thermostatting phonons in molecular dynamics simulations, R Raghunathan and PA Greaney and JC Grossman, JOURNAL OF CHEMICAL PHYSICS, 134, 214117 (2011). (DOI: 10.1063/1.3597605) (abstract)
Universal Stability and Temperature Dependent Phase Transformation in Group VIIIB-IB Transition Metal FCC Nanowires, VK Sutrakar and DR Mahapatra, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 10394-10398 (2011). (DOI: 10.1021/jp2006815) (abstract)
Functional Group Dependence of Solute Partitioning to Various Locations within a DOPC Bilayer: A Comparison of Molecular Dynamics Simulations with Experiment, RW Tejwani and ME Davis and BD Anderson and TR Stouch, JOURNAL OF PHARMACEUTICAL SCIENCES, 100, 2136-2146 (2011). (DOI: 10.1002/jps.22441) (abstract)
Structure, energy, and structural transformations of graphene grain boundaries from atomistic simulations, TH Liu and G Gajewski and CW Pao and CC Chang, CARBON, 49, 2306-2317 (2011). (DOI: 10.1016/j.carbon.2011.01.063) (abstract)
Molecular dynamics study of void effect on nanoimprint of single crystal aluminum, Y Yuan and T Sun and JJ Zhang and YD Yan, APPLIED SURFACE SCIENCE, 257, 7140-7144 (2011). (DOI: 10.1016/j.apsusc.2011.03.073) (abstract)
Computational study on the structure II clathrate hydrate of methane and large guest molecules, H Erfan-Niya and H Modarress and E Zaminpayma, JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, 70, 227-239 (2011). (DOI: 10.1007/s10847-010-9899-9) (abstract)
Molecular Dynamics Simulations Using Graphics Processing Units, JA Baker and JD Hirst, MOLECULAR INFORMATICS, 30, 498-504 (2011). (DOI: 10.1002/minf.201100042) (abstract)
CafeMol: A Coarse-Grained Biomolecular Simulator for Simulating Proteins at Work, H Kenzaki and N Koga and N Hori and R Kanada and WF Li and K Okazaki and XQ Yao and S Takada, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 1979-1989 (2011). (DOI: 10.1021/ct2001045) (abstract)
Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model, SN Huang and TA Pascal and WA Goddard and PK Maiti and ST Lin, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 1893-1901 (2011). (DOI: 10.1021/ct200211b) (abstract)
Anomalous deformation twinning in fcc metals at high temperatures, T Sinha and Y Kulkarni, JOURNAL OF APPLIED PHYSICS, 109, 114315 (2011). (DOI: 10.1063/1.3596517) (abstract)
Effective temperatures of a heated Brownian particle, L Joly and S Merabia and JL Barrat, EPL, 94, 50007 (2011). (DOI: 10.1209/0295-5075/94/50007) (abstract)
Structural and thermal properties of calcium using an MEAM potential, A Moitra and SG Kim and MF Horstemeyer, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 35, 262-268 (2011). (DOI: 10.1016/j.calphad.2011.01.002) (abstract)
Modeling the Self-Assembly of Lipids and Nanotubes in Solution: Forming Vesicles and Bicelles with Transmembrane Nanotube Channels, M Dutt and O Kuksenok and MJ Nayhouse and SR Little and AC Balazs, ACS NANO, 5, 4769-4782 (2011). (DOI: 10.1021/nn201260r) (abstract)
Probing and characterizing the early stages of cavitation in glassy polymers in molecular dynamics simulations, R Estevez and D Long, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, 045004 (2011). (DOI: 10.1088/0965-0393/19/4/045004) (abstract)
Nanoconfinement induced anomalous water diffusion inside carbon nanotubes, HF Ye and HW Zhang and YG Zheng and ZQ Zhang, MICROFLUIDICS AND NANOFLUIDICS, 10, 1359-1364 (2011). (DOI: 10.1007/s10404-011-0772-y) (abstract)
Fast computation of scattering maps of nanostructures using graphical processing units, V Favre-Nicolin and J Coraux and MI Richard and H Renevier, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 44, 635-640 (2011). (DOI: 10.1107/S0021889811009009) (abstract)
Atomistic simulation study of atomic size effects on B1 (NaCl), B2 (CsCl), and B3 (zinc-blende) crystal stability of binary ionic compounds, XW Zhou and FP Doty and P Yang, COMPUTATIONAL MATERIALS SCIENCE, 50, 2470-2481 (2011). (DOI: 10.1016/j.commatsci.2011.03.028) (abstract)
An analysis on nanovoid growth in body-centered cubic single crystalline vanadium, SZ Xu and ZM Hao and YQ Su and Y Yu and Q Wan and WJ Hu, COMPUTATIONAL MATERIALS SCIENCE, 50, 2411-2421 (2011). (DOI: 10.1016/j.commatsci.2011.03.019) (abstract)
A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling, JA Templeton and RE Jones and JW Lee and JA Zimmerman and BM Wong, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 1736-1749 (2011). (DOI: 10.1021/ct100727g) (abstract)
Non-equilibrium grain boundary structure and inelastic deformation using atomistic simulations, GJ Tucker and DL McDowell, INTERNATIONAL JOURNAL OF PLASTICITY, 27, 841-857 (2011). (DOI: 10.1016/j.ijplas.2010.09.011) (abstract)
Surface eigen-displacement and surface Poisson's ratios of solids, TY Zhang and H Ren and ZJ Wang and S Sun, ACTA MATERIALIA, 59, 4437-4447 (2011). (DOI: 10.1016/j.actamat.2011.03.067) (abstract)
Effect of uniaxial loading on the structural anisotropy and the dynamics of atoms of Cu50Zr50 metallic glasses within the elastic regime studied by molecular dynamics simulation, Y Zhang and N Mattern and J Eckert, ACTA MATERIALIA, 59, 4303-4313 (2011). (DOI: 10.1016/j.actamat.2011.03.054) (abstract)
Influence of dislocation density on the pop-in behavior and indentation size effect in CaF2 single crystals: Experiments and molecular dynamics simulations, MA Lodes and A Hartmaier and M Goken and K Durst, ACTA MATERIALIA, 59, 4264-4273 (2011). (DOI: 10.1016/j.actamat.2011.03.050) (abstract)
Multi-scale simulations of in-depth pyrolysis of charring ablative thermal protection material, GC Cheng and BS Venkatachari and I Cozmuta, COMPUTERS & FLUIDS, 45, 191-196 (2011). (DOI: 10.1016/j.compfluid.2010.10.023) (abstract)
Interatomic potentials for the vibrational properties of III-V semiconductor nanostructures, P Han and G Bester, PHYSICAL REVIEW B, 83, 174304 (2011). (DOI: 10.1103/PhysRevB.83.174304) (abstract)
An electroactuation system based on nanofluids, BX Xu and Y Qiao and YB Li and QL Zhou and X Chen, APPLIED PHYSICS LETTERS, 98, 221909 (2011). (DOI: 10.1063/1.3597367) (abstract)
Many-body dissipative particle dynamics simulation of liquid/vapor and liquid/solid interactions, M Arienti and WX Pan and XY Li and G Karniadakis, JOURNAL OF CHEMICAL PHYSICS, 134, 204114 (2011). (DOI: 10.1063/1.3590376) (abstract)
Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. I. Statics, JD Halverson and WB Lee and GS Grest and AY Grosberg and K Kremer, JOURNAL OF CHEMICAL PHYSICS, 134, 204904 (2011). (DOI: 10.1063/1.3587137) (abstract)
Very-high-strength (60-GPa) carbon nanotube fiber design based on molecular dynamics simulations, CF Cornwell and CR Welch, JOURNAL OF CHEMICAL PHYSICS, 134, 204708 (2011). (DOI: 10.1063/1.3594197) (abstract)
Study of effect of indenter shape in nanometric scratching process using molecular dynamics, PZ Zhu and YZ Hu and H Wang and TB Ma, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 528, 4522-4527 (2011). (DOI: 10.1016/j.msea.2011.02.035) (abstract)
Interfacial mixing during annealing of zinc oxide nanoparticle junctions, M Hu and KP Giapis and D Poulikakos, APPLIED PHYSICS LETTERS, 98, 211904 (2011). (DOI: 10.1063/1.3593487) (abstract)
The role of activation energy and reduced viscosity on the enhancement of water flow through carbon nanotubes, JS Babu and SP Sathian, JOURNAL OF CHEMICAL PHYSICS, 134, 194509 (2011). (DOI: 10.1063/1.3592532) (abstract)
The potential energy landscape contribution to the dynamic heat capacity, JR Brown and JD McCoy, JOURNAL OF CHEMICAL PHYSICS, 134, 194503 (2011). (DOI: 10.1063/1.3590107) (abstract)
The switching of rotaxane-based motors, S Lee and W Lu, NANOTECHNOLOGY, 22, 205501 (2011). (DOI: 10.1088/0957-4484/22/20/205501) (abstract)
Stiffness of Contacts between Rough Surfaces, S Akarapu and T Sharp and MO Robbins, PHYSICAL REVIEW LETTERS, 106, 204301 (2011). (DOI: 10.1103/PhysRevLett.106.204301) (abstract)
Microsecond Molecular Dynamics Simulations of the Kinetic Pathways of Gas Hydrate Formation from Solid Surfaces, DS Bai and GJ Chen and XR Zhang and WC Wang, LANGMUIR, 27, 5961-5967 (2011). (DOI: 10.1021/la105088b) (abstract)
Effect of Electric Field on Liquid Infiltration into Hydrophobic Nanopores, BX Xu and Y Qiao and QL Zhou and X Chen, LANGMUIR, 27, 6349-6357 (2011). (DOI: 10.1021/la200477y) (abstract)
Tribological Durability of Silane Monolayers on Silicon, BD Booth and SG Vilt and J Ben Lewis and JL Rivera and EA Buehler and C McCabe and GK Jennings, LANGMUIR, 27, 5909-5917 (2011). (DOI: 10.1021/la104778q) (abstract)
A simple molecular mechanics potential for mu m scale graphene simulations from the adaptive force matching method, DS Wei and Y Song and F Wang, JOURNAL OF CHEMICAL PHYSICS, 134, 184704 (2011). (DOI: 10.1063/1.3589163) (abstract)
Molecular modeling of crosslinked epoxy polymers: The effect of crosslink density on thermomechanical properties, A Bandyopadhyay and PK Valavala and TC Clancy and KE Wise and GM Odegard, POLYMER, 52, 2445-2452 (2011). (DOI: 10.1016/j.polymer.2011.03.052) (abstract)
Molecular transport and flow past hard and soft surfaces: computer simulation of model systems, F Leonforte and J Servantie and C Pastorino and M Muller, JOURNAL OF PHYSICS-CONDENSED MATTER, 23, 184105 (2011). (DOI: 10.1088/0953-8984/23/18/184105) (abstract)
Theory and simulations of water flow through carbon nanotubes: prospects and pitfalls, DJ Bonthuis and KF Rinne and K Falk and CN Kaplan and D Horinek and AN Berker and L Bocquet and RR Netz, JOURNAL OF PHYSICS-CONDENSED MATTER, 23, 184110 (2011). (DOI: 10.1088/0953-8984/23/18/184110) (abstract)
Thermal transport in nanoclusters, TG Desai, APPLIED PHYSICS LETTERS, 98, 193107 (2011). (DOI: 10.1063/1.3590265) (abstract)
Compressive dynamic scission of carbon nanotubes under sonication: fracture by atomic ejection, HB Chew and MW Moon and KR Lee and KS Kim, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 467, 1270-1289 (2011). (DOI: 10.1098/rspa.2010.0495) (abstract)
Two- and three-body interactions among nanoparticles in a polymer melt, AL Frischknecht and A Yethiraj, JOURNAL OF CHEMICAL PHYSICS, 134, 174901 (2011). (DOI: 10.1063/1.3585979) (abstract)
Molecular dynamics simulations of mixed lubrication with smooth particle post-processing, S Eder and A Vernes and G Vorlaufer and G Betz, JOURNAL OF PHYSICS-CONDENSED MATTER, 23, 175004 (2011). (DOI: 10.1088/0953-8984/23/17/175004) (abstract)
Effect of nano inclusions on the structural and physical properties of polyethylene polymer matrix, Y Li, POLYMER, 52, 2310-2318 (2011). (DOI: 10.1016/j.polymer.2011.03.025) (abstract)
Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies, MA Tschopp and MF Horstemeyer and F Gao and X Sun and M Khaleel, SCRIPTA MATERIALIA, 64, 908-911 (2011). (DOI: 10.1016/j.scriptamat.2011.01.031) (abstract)
Consideration of Data Load Time on Modern Processors for the Verlet Table and Linked-Cell Algorithms, ES Fomin, JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1386-1399 (2011). (DOI: 10.1002/jcc.21722) (abstract)
Highly accelerated simulations of glassy dynamics using GPUs: Caveats on limited floating-point precision, PH Colberg and F Hofling, COMPUTER PHYSICS COMMUNICATIONS, 182, 1120-1129 (2011). (DOI: 10.1016/j.cpc.2011.01.009) (abstract)
Efficient parallel implementation of Ewald summation in molecular dynamics simulations on multi-core platforms, YL Liu and CJ Hu and CC Zhao, COMPUTER PHYSICS COMMUNICATIONS, 182, 1111-1119 (2011). (DOI: 10.1016/j.cpc.2011.01.007) (abstract)
Computational ligand-based rational design: role of conformational sampling and force fields in model development, J Shim and AD MacKerell, MEDCHEMCOMM, 2, 356-370 (2011). (DOI: 10.1039/c1md00044f) (abstract)
Molecular Dynamics Study of the Mechanical Behavior of Zn4Sb3 Nanofilms, GD Li and Y Li and XQ Yang and Y Tong and A Zhou and LS Liu and PC Zhai, JOURNAL OF ELECTRONIC MATERIALS, 40, 1158-1164 (2011). (DOI: 10.1007/s11664-011-1560-x) (abstract)
Molecular Dynamics Study of the Structural and Mechanical Properties of Skutterudite CoSb3: Surface Effect, XQ Yang and LS Liu and QJ Zhang and PC Zhai, JOURNAL OF ELECTRONIC MATERIALS, 40, 489-492 (2011). (DOI: 10.1007/s11664-010-1393-z) (abstract)
Line stress of step edges at crystal surfaces, WN Li and HL Duan and K Albe and J Weissmuller, SURFACE SCIENCE, 605, 947-957 (2011). (DOI: 10.1016/j.susc.2011.02.013) (abstract)
Atomistic characterization of the Cu-Pb solid-liquid interface, JP Palafox-Hernandez and BB Laird and M Asta, ACTA MATERIALIA, 59, 3137-3144 (2011). (DOI: 10.1016/j.actamat.2011.01.053) (abstract)
Plastic deformation of nanocrystalline Pd-Au alloys: On the interplay of grain boundary solute segregation, fault energies and grain size, J Schafer and A Stukowski and K Albe, ACTA MATERIALIA, 59, 2957-2968 (2011). (DOI: 10.1016/j.actamat.2011.01.036) (abstract)
Atomistic processes controlling flow stress scaling during compression of nanoscale face-centered-cubic crystals, F Sansoz, ACTA MATERIALIA, 59, 3364-3372 (2011). (DOI: 10.1016/j.actamat.2011.02.011) (abstract)
OVERCOMING COMMUNICATION LATENCY BARRIERS IN MASSIVELY PARALLEL SCIENTIFIC COMPUTATION, RO Dror and JP Grossman and KM Mackenzie and B Towles and E Chow and JK Salmon and C Young and JA Bank and B Batson and MM Deneroff and JS Kuskin and RH Larson and MA Moraes and DE Shaw, IEEE MICRO, 31, 8-19 (2011). (DOI: 10.1109/MM.2011.38) (abstract)
Size-dependent strength in nanolaminate metallic systems, IN Mastorakos and A Bellou and DF Bahr and HM Zbib, JOURNAL OF MATERIALS RESEARCH, 26, 1179-1187 (2011). (DOI: 10.1557/jmr.2011.120) (abstract)
A new method to generate dust with astrophysical properties, JF Hansen and W van Breugel and EM Bringa and B Eberly and GA Graham and BA Remington and EA Taylor and AGGM Tielens, JOURNAL OF INSTRUMENTATION, 6, P05010 (2011). (DOI: 10.1088/1748-0221/6/05/P05010) (abstract)
Molecular dynamics simulation of deformation and fracture of a "copper- molybdenum" nanocomposite plate under uniaxial tension, OV Belay and SP Kiselev, PHYSICAL MESOMECHANICS, 14, 145-153 (2011). (DOI: 10.1016/j.physme.2011.08.005) (abstract)
Molecular dynamics simulation of uniaxial deformation of thin Cu film and Al-Cu heterostructure, AV Bolesta and VM Fomin, PHYSICAL MESOMECHANICS, 14, 107-111 (2011). (DOI: 10.1016/j.physme.2011.08.002) (abstract)
Enhancing the Control of a Magnetically Capped Molecular Nanocontainer: Monte Carlo Studies, T Panczyk and TP Warzocha and PJ Camp, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 7928-7938 (2011). (DOI: 10.1021/jp200102u) (abstract)
Morphologies of Charged Diblock Copolymers Simulated with a Neutral Coarse-Grained Model, DA Pantano and ML Klein and DE Discher and PB Moore, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 4689-4695 (2011). (DOI: 10.1021/jp201085c) (abstract)
A comparison of implicit- and explicit-solvent simulations of self- assembly in block copolymer and solute systems, JR Spaeth and IG Kevrekidis and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 134, 164902 (2011). (DOI: 10.1063/1.3580293) (abstract)
Can Amorphous Nuclei Grow Crystalline Clathrates? The Size and Crystallinity of Critical Clathrate Nuclei, LC Jacobson and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 6458-6463 (2011). (DOI: 10.1021/ja201403q) (abstract)
Structural and thermodynamic properties of compressed palladium: Ab initio and molecular dynamics study, ZL Liu and JH Yang and LC Cai and FQ Jing and D Alfe, PHYSICAL REVIEW B, 83, 144113 (2011). (DOI: 10.1103/PhysRevB.83.144113) (abstract)
Amorphous silicon under mechanical shear deformations: Shear velocity and temperature effects, A Kerrache and N Mousseau and LJ Lewis, PHYSICAL REVIEW B, 83, 134122 (2011). (DOI: 10.1103/PhysRevB.83.134122) (abstract)
Polyelectrolyte Brushes: Debye Approximation and Mean-Field Theory, L Chen and H Merlitz and SZ He and CX Wu and JU Sommer, MACROMOLECULES, 44, 3109-3116 (2011). (DOI: 10.1021/ma1024413) (abstract)
Relationship between localized strain and irradiation assisted stress corrosion cracking in an austenitic alloy, MD McMurtrey and GS Was and L Patrick and D Farkas, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 528, 3730-3740 (2011). (DOI: 10.1016/j.msea.2011.01.073) (abstract)
Highly optimized embedded-atom-method potentials for fourteen fcc metals, HW Sheng and MJ Kramer and A Cadien and T Fujita and MW Chen, PHYSICAL REVIEW B, 83, 134118 (2011). (DOI: 10.1103/PhysRevB.83.134118) (abstract)
Surface electrophoresis of ds-DNA across orthogonal pair of surfaces, A Ghosh and TK Patra and R Kant and RK Singh and JK Singh and S Bhattacharya, APPLIED PHYSICS LETTERS, 98, 164102 (2011). (DOI: 10.1063/1.3565238) (abstract)
Thermal conductivity of Si-Ge quantum dot superlattices, JB Haskins and A Kinaci and T Cagin, NANOTECHNOLOGY, 22, 155701 (2011). (DOI: 10.1088/0957-4484/22/15/155701) (abstract)
Modeling of interface thermal conductance in longitudinally connected carbon nanotube junctions, V Varshney and J Lee and AK Roy and BL Farmer, JOURNAL OF APPLIED PHYSICS, 109, 084913 (2011). (DOI: 10.1063/1.3560914) (abstract)
A molecular dynamics and ab initio analysis of the electronic structure of single-walled carbon nanotubes adhered to a substrate, AG Van der Geest and Z Lu and MT Lusk and ML Dunn, JOURNAL OF APPLIED PHYSICS, 109, 084316 (2011). (DOI: 10.1063/1.3569861) (abstract)
Charge-transfer model for carbonaceous electrodes in polar environments, L Pastewka and TT Jarvi and L Mayrhofer and M Moseler, PHYSICAL REVIEW B, 83, 165418 (2011). (DOI: 10.1103/PhysRevB.83.165418) (abstract)
Orbital-Free DFT Simulations of Elastic Response and Tensile Yielding of Ultrathin 111 Al Nanowires, LD Hung and EA Carter, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 6269-6276 (2011). (DOI: 10.1021/jp112196t) (abstract)
Effective potentials between nanoparticles in suspension, GS Grest and QF Wang and P in't Veld and DJ Keffer, JOURNAL OF CHEMICAL PHYSICS, 134, 144902 (2011). (DOI: 10.1063/1.3578181) (abstract)
Chain Dynamics of Ring and Linear Polyethylene Melts from Molecular Dynamics Simulations, K Hur and C Jeong and RG Winkler and N Lacevic and RH Gee and DY Yoon, MACROMOLECULES, 44, 2311-2315 (2011). (DOI: 10.1021/ma102659x) (abstract)
Filtering carbon dioxide through carbon nanotubes, D Mantzalis and N Asproulis and D Drikakis, CHEMICAL PHYSICS LETTERS, 506, 81-85 (2011). (DOI: 10.1016/j.cplett.2011.02.054) (abstract)
Real-Time Imaging of K Atoms on Graphite: Interactions and Diffusion, J Renard and MB Lundeberg and JA Folk and Y Pennec, PHYSICAL REVIEW LETTERS, 106, 156101 (2011). (DOI: 10.1103/PhysRevLett.106.156101) (abstract)
Flow-induced translocation of polymers through a fluidic channel: A dissipative particle dynamics simulation study, JY Guo and XJ Li and Y Liu and HJ Liang, JOURNAL OF CHEMICAL PHYSICS, 134 (2011). (DOI: 10.1063/1.3578180) (abstract)
Anisotropic Thermal Transport in Organic Molecular Crystals from Nonequilibrium Molecular Dynamics Simulations, D Wang and L Tang and MQ Long and ZG Shuai, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 5940-5946 (2011). (DOI: 10.1021/jp108739c) (abstract)
Molecular dynamics study of the dewetting of copper on graphite and graphene: Implications for nanoscale self-assembly, M Fuentes-Cabrera and BH Rhodes and JD Fowlkes and A Lopez-Benzanilla and H Terrones and ML Simpson and PD Rack, PHYSICAL REVIEW E, 83, 041603 (2011). (DOI: 10.1103/PhysRevE.83.041603) (abstract)
Dynamics of the contact between a ruthenium surface with a single nanoasperity and a flat ruthenium surface: Molecular dynamics simulations, AB de Oliveira and A Fortini and SV Buldyrev and D Srolovitz, PHYSICAL REVIEW B, 83, 134101 (2011). (DOI: 10.1103/PhysRevB.83.134101) (abstract)
Role of microstructure in initiation of Ni-Al reactive multilayers, JC Crone and J Knap and PW Chung and BM Rice, APPLIED PHYSICS LETTERS, 98, 141910 (2011). (DOI: 10.1063/1.3575576) (abstract)
Surfactant-Induced Postsynthetic Modulation of Pd Nanoparticle Crystallinity, Y Liu and C Wang and YJ Wei and LY Zhu and DG Li and JS Jiang and NM Markovic and VR Stamenkovic and SH Sun, NANO LETTERS, 11, 1614-1617 (2011). (DOI: 10.1021/nl104548g) (abstract)
Molecular dynamics simulation of thermal energy transport in polydimethylsiloxane (PDMS), TF Luo and K Esfarjani and J Shiomi and A Henry and G Chen, JOURNAL OF APPLIED PHYSICS, 109, 074321 (2011). (DOI: 10.1063/1.3569862) (abstract)
Cross-plane thermal conductivity of superlattices with rough interfaces using equilibrium and non-equilibrium molecular dynamics, K Termentzidis and S Merabia and P Chantrenne and P Keblinski, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 54, 2014-2020 (2011). (DOI: 10.1016/j.ijheatmasstransfer.2011.01.001) (abstract)
Implementing molecular dynamics on hybrid high performance computers - short range forces, WM Brown and P Wang and SJ Plimpton and AN Tharrington, COMPUTER PHYSICS COMMUNICATIONS, 182, 898-911 (2011). (DOI: 10.1016/j.cpc.2010.12.021) (abstract)
Molecular dynamics based cohesive zone law for describing Al-SiC interface mechanics, CR Dandekar and YC Shin, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 42, 355-363 (2011). (DOI: 10.1016/j.compositesa.2010.12.005) (abstract)
Repulsive force vs. source number: Competing mechanisms in the yield of twinned gold nanowires of finite length, X Guo and YZ Xia, ACTA MATERIALIA, 59, 2350-2357 (2011). (DOI: 10.1016/j.actamat.2010.12.031) (abstract)
Nanoindentation size effect in single-crystal nanoparticles and thin films: A comparative experimental and simulation study, D Mordehai and M Kazakevich and DJ Srolovitz and E Rabkin, ACTA MATERIALIA, 59, 2309-2321 (2011). (DOI: 10.1016/j.actamat.2010.12.027) (abstract)
A hierarchical dislocation-grain boundary interaction model based on 3D discrete dislocation dynamics and molecular dynamics, YA Gao and Z Zhuang and XC You, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 54, 625-632 (2011). (DOI: 10.1007/s11433-011-4298-9) (abstract)
Molecular dynamics simulations of Nafion and sulfonated polyether sulfone membranes. I. Effect of hydration on aqueous phase structure, T Ohkubo and K Kidena and N Takimoto and A Ohira, JOURNAL OF MOLECULAR MODELING, 17, 739-755 (2011). (DOI: 10.1007/s00894-010-0767-8) (abstract)
Viscosity of NaCl Aqueous Solution under Supercritical Conditions: A Molecular Dynamics Simulation, S Ge and XX Zhang and M Chen, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 56, 1299-1304 (2011). (DOI: 10.1021/je101138g) (abstract)
Layer-by-Layer Assembly of Charged Nanoparticles on Porous Substrates: Molecular Dynamics Simulations, JMY Carrillo and AV Dobrynin, ACS NANO, 5, 3010-3019 (2011). (DOI: 10.1021/nn200065q) (abstract)
Calculation of single chain cellulose elasticity using fully atomistic modeling, XW Wu and RJ Moon and A Martini, TAPPI JOURNAL, 10, 37-42 (2011). (DOI: 10.32964/TJ10.4.37) (abstract)
Calculated electronic and magnetic structure of screw dislocations in alpha iron, K Odbadrakh and A Rusanu and GM Stocks and GD Samolyuk and M Eisenbach and Y Wang and DM Nicholson, JOURNAL OF APPLIED PHYSICS, 109, 07E159 (2011). (DOI: 10.1063/1.3562217) (abstract)
THE UNIQUE PROPERTIES OF THE SOLID-LIKE CONFINED LIQUID FILMS: A LARGE SCALE MOLECULAR DYNAMICS SIMULATION APPROACH, FC Wang and YP Zhao, ACTA MECHANICA SOLIDA SINICA, 24, 101-116 (2011). (DOI: 10.1016/S0894-9166(11)60012-8) (abstract)
Advanced Numerical Characterization of Mono-Crystalline Copper with Defects, HF Zhan and YT Gu and PKDV Yarlagadda, ADVANCED SCIENCE LETTERS, 4, 1293-1301 (2011). (DOI: 10.1166/asl.2011.1496) (abstract)
Friction of water slipping in carbon nanotubes, MD Ma and LM Shen and J Sheridan and JZ Liu and CO Chen and QS Zheng, PHYSICAL REVIEW E, 83, 036316 (2011). (DOI: 10.1103/PhysRevE.83.036316) (abstract)
Molecular Motion of Amorphous Silicone Polymers, PT Shemella and T Laino and O Fritz and A Curioni, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 2831-2835 (2011). (DOI: 10.1021/jp111318d) (abstract)
Theoretical investigations of candidate crystal structures for beta- carbonic acid, SK Reddy and CH Kulkarni and S Balasubramanian, JOURNAL OF CHEMICAL PHYSICS, 134, 124511 (2011). (DOI: 10.1063/1.3567307) (abstract)
Molecular dynamics simulations of shock waves in oriented nitromethane single crystals, L He and TD Sewell and DL Thompson, JOURNAL OF CHEMICAL PHYSICS, 134, 124506 (2011). (DOI: 10.1063/1.3561397) (abstract)
Electrolyte Effects in a Model System for Mesoporous Carbon Electrodes, MCF Wander and KL Shuford, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 4904-4908 (2011). (DOI: 10.1021/jp1089068) (abstract)
Molecular dynamics study of the adhesion of Cu/SiO2 interfaces using a variable-charge interatomic potential, TR Shan and BD Devine and SR Phillpot and SB Sinnott, PHYSICAL REVIEW B, 83, 115327 (2011). (DOI: 10.1103/PhysRevB.83.115327) (abstract)
Deformation behavior of bulk and nanostructured metallic glasses studied via molecular dynamics simulations, D Sopu and Y Ritter and H Gleiter and K Albe, PHYSICAL REVIEW B, 83, 100202 (2011). (DOI: 10.1103/PhysRevB.83.100202) (abstract)
Effect of Polymer Architecture and Ionic Aggregation on the Scattering Peak in Model Ionomers, LM Hall and MJ Stevens and AL Frischknecht, PHYSICAL REVIEW LETTERS, 106, 127801 (2011). (DOI: 10.1103/PhysRevLett.106.127801) (abstract)
Growth Pathway and Precursor States in Single Lamellar Crystallization: MD Simulations, CF Luo and JU Sommer, MACROMOLECULES, 44, 1523-1529 (2011). (DOI: 10.1021/ma102380m) (abstract)
Characterization of polymer-fullerene mixtures for organic photovoltaics by systematically coarse-grained molecular simulations, DM Huang and AJ Moule and R Faller, FLUID PHASE EQUILIBRIA, 302, 21-25 (2011). (DOI: 10.1016/j.fluid.2010.07.025) (abstract)
Deformation mechanisms in silicon nanoparticles, N Zhang and QA Deng and Y Hong and LM Xiong and S Li and M Strasberg and WQ Yin and YJ Zou and CR Taylor and G Sawyer and YP Chen, JOURNAL OF APPLIED PHYSICS, 109, 063534 (2011). (DOI: 10.1063/1.3552985) (abstract)
Simulations of copper single crystals subjected to rapid shear, A Higginbotham and EM Bringa and J Marian and N Park and M Suggit and JS Wark, JOURNAL OF APPLIED PHYSICS, 109, 063530 (2011). (DOI: 10.1063/1.3560912) (abstract)
Effects of vacancy defects on thermal conductivity in crystalline silicon: A nonequilibrium molecular dynamics study, Y Lee and S Lee and GS Hwang, PHYSICAL REVIEW B, 83, 125202 (2011). (DOI: 10.1103/PhysRevB.83.125202) (abstract)
Strain engineering of thermal conductivity in graphene sheets and nanoribbons: a demonstration of magic flexibility, N Wei and LQ Xu and HQ Wang and JC Zheng, NANOTECHNOLOGY, 22, 105705 (2011). (DOI: 10.1088/0957-4484/22/10/105705) (abstract)
Overlapping fragments method for electronic structure calculation of large systems, N Vukmirovic and LW Wang, JOURNAL OF CHEMICAL PHYSICS, 134, 094119 (2011). (DOI: 10.1063/1.3560956) (abstract)
A Single-Component Silicon Quasicrystal, JC Johnston and S Phippen and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 384-388 (2011). (DOI: 10.1021/jz101706k) (abstract)
DNA-CNT Interactions and Gating Mechanism Using MD and DFT, AD Bobadilla and JM Seminario, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 3466-3474 (2011). (DOI: 10.1021/jp110155z) (abstract)
Low Frequency Vibrational Modes of Room Temperature Ionic Liquids, SS Sarangi and SK Reddy and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 1874-1880 (2011). (DOI: 10.1021/jp111420q) (abstract)
Molecular dynamics simulation study of the effect of grain size on the deformation behavior of nanocrystalline body-centered cubic iron, JB Jeon and BJ Lee and YW Chang, SCRIPTA MATERIALIA, 64, 494-497 (2011). (DOI: 10.1016/j.scriptamat.2010.11.019) (abstract)
Atomistic simulations of dislocation-precipitate interactions emphasize importance of cross-slip, CV Singh and AJ Mateos and DH Warner, SCRIPTA MATERIALIA, 64, 398-401 (2011). (DOI: 10.1016/j.scriptamat.2010.10.041) (abstract)
Silica molecular dynamic force fields-A practical assessment, TF Soules and GH Gilmer and MJ Matthews and JS Stolken and MD Feit, JOURNAL OF NON-CRYSTALLINE SOLIDS, 357, 1564-1573 (2011). (DOI: 10.1016/j.jnoncrysol.2011.01.009) (abstract)
Performance of inverse atomistic scale fracture modeling on GPGPU architectures, AP Iliopoulos and JG Michopoulos and SG Lambrakos and N Bernstein, JOURNAL OF COMPUTATIONAL SCIENCE, 2, 39-46 (2011). (DOI: 10.1016/j.jocs.2010.12.005) (abstract)
Composition and strain of Ge domes on Si(001) close to the dome/susbtrate interface, NA Katcho and MI Richard and MG Proietti and H Renevier and C Leclere and V Favre-Nicolin and JJ Zhang and G Bauer, EPL, 93, 66004 (2011). (DOI: 10.1209/0295-5075/93/66004) (abstract)
Wetting of Liquid Iron in Carbon Nanotubes and on Graphene Sheets: A Molecular Dynamics Study, YF Gao and Y Yang and DY Sun, CHINESE PHYSICS LETTERS, 28, 036102 (2011). (DOI: 10.1088/0256-307X/28/3/036102) (abstract)
Efficiency of linked cell algorithms, U Welling and G Germano, COMPUTER PHYSICS COMMUNICATIONS, 182, 611-615 (2011). (DOI: 10.1016/j.cpc.2010.11.002) (abstract)
Temperature sensitivity of void nucleation and growth parameters for single crystal copper: a molecular dynamics study, S Rawat and M Warrier and S Chaturvedi and VM Chavan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, 025007 (2011). (DOI: 10.1088/0965-0393/19/2/025007) (abstract)
Direct and quantitative comparison of pixelated density profiles with high-resolution X-ray reflectivity data, P Fenter and SS Lee and AA Skelton and PT Cummings, JOURNAL OF SYNCHROTRON RADIATION, 18, 257-265 (2011). (DOI: 10.1107/S0909049510040422) (abstract)
Parallel-vector algorithms for particle simulations on shared-memory multiprocessors, D Nishiura and H Sakaguchi, JOURNAL OF COMPUTATIONAL PHYSICS, 230, 1923-1938 (2011). (DOI: 10.1016/j.jcp.2010.11.040) (abstract)
Molecular Dynamics Simulation of Structure II Clathrate Hydrates of Xenon and Large Hydrocarbon Guest Molecules, HE Niya and H Modarress and E Zaminpayma, JOURNAL OF CLUSTER SCIENCE, 22, 11-30 (2011). (DOI: 10.1007/s10876-011-0358-6) (abstract)
Quantitative results for square gradient models of fluids, LT Kong and D Vriesinga and C Denniston, EPL, 93, 50004 (2011). (DOI: 10.1209/0295-5075/93/50004) (abstract)
Interfacial properties and morphologies of graphene-graphane composite sheets, CD Reddy and QH Cheng and VB Shenoy and YW Zhang, JOURNAL OF APPLIED PHYSICS, 109, 054314 (2011). (DOI: 10.1063/1.3555612) (abstract)
Atomistic Structure of Monomolecular Surface Layer Self-Assemblies: Toward Functionalized Nanostructures, C Horejs and H Gollner and D Pum and UB Sleytr and H Peterlik and A Jungbauer and R Tscheliessnig, ACS NANO, 5, 2288-2297 (2011). (DOI: 10.1021/nn1035729) (abstract)
Influence of Nanorod Inclusions on Structure and Primitive Path Network of Polymer Nanocomposites at Equilibrium and Under Deformation, GN Toepperwein and NC Karayiannis and RA Riggleman and M Kroger and JJ de Pablo, MACROMOLECULES, 44, 1034-1045 (2011). (DOI: 10.1021/ma102741r) (abstract)
An improved coarse-grained model of solvation and the hydrophobic effect, P Varilly and AJ Patel and D Chandler, JOURNAL OF CHEMICAL PHYSICS, 134, 074109 (2011). (DOI: 10.1063/1.3532939) (abstract)
Spherical shock-wave propagation in three-dimensional granular packings, K Xue and CH Bai, PHYSICAL REVIEW E, 83, 021305 (2011). (DOI: 10.1103/PhysRevE.83.021305) (abstract)
Nanoscale Self-Organization Using Standing Surface Acoustic Waves, C Taillan and N Combe and J Morillo, PHYSICAL REVIEW LETTERS, 106, 076102 (2011). (DOI: 10.1103/PhysRevLett.106.076102) (abstract)
Surface structure and properties of functionalized nanodiamonds: a first-principles study, A Datta and M Kirca and Y Fu and AC To, NANOTECHNOLOGY, 22, 065706 (2011). (DOI: 10.1088/0957-4484/22/6/065706) (abstract)
Simulations of the Quartz(10(1)over-bar1)/Water Interface: A Comparison of Classical Force Fields, Ab Initio Molecular Dynamics, and X-ray Reflectivity Experiments, AA Skelton and P Fenter and JD Kubicki and DJ Wesolowski and PT Cummings, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 2076-2088 (2011). (DOI: 10.1021/jp109446d) (abstract)
Reorientation mechanisms and pseudoelasticity in iron nanowires, JW Zhu and DN Shi, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 44, 055404 (2011). (DOI: 10.1088/0022-3727/44/5/055404) (abstract)
Effect of porosity on the interface behavior of an Al2O3-aluminum composite: A molecular dynamics study, CR Dandekar and YC Shin, COMPOSITES SCIENCE AND TECHNOLOGY, 71, 350-356 (2011). (DOI: 10.1016/j.compscitech.2010.11.029) (abstract)
Local and Bulk Hydration of Zwitterionic Glycine and its Analogues through Molecular Simulations, A White and SY Jiang, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 660-667 (2011). (DOI: 10.1021/jp1067654) (abstract)
Significant Reduction of Thermal Conductivity in Si/Ge Core-Shell Nanowires, M Hu and KP Giapis and JV Goicochea and XL Zhang and D Poulikakos, NANO LETTERS, 11, 618-623 (2011). (DOI: 10.1021/nl103718a) (abstract)
Effect of Growth Orientation and Diameter on the Elasticity of GaN Nanowires. A Combined in Situ TEM and Atomistic Modeling Investigation, RA Bernal and R Agrawal and B Peng and KA Bertness and NA Sanford and AV Davydov and HD Espinosa, NANO LETTERS, 11, 548-555 (2011). (DOI: 10.1021/nl103450e) (abstract)
Prediction of the viscosity of water confined in carbon nanotubes, HW Zhang and HF Ye and YG Zheng and ZQ Zhang, MICROFLUIDICS AND NANOFLUIDICS, 10, 403-414 (2011). (DOI: 10.1007/s10404-010-0678-0) (abstract)
A force field for dynamic Cu-BTC metal-organic framework, L Zhao and QY Yang and QT Ma and CL Zhong and JG Mi and DH Liu, JOURNAL OF MOLECULAR MODELING, 17, 227-234 (2011). (DOI: 10.1007/s00894-010-0720-x) (abstract)
Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments, A Jaramillo-Botero and J Su and A Qi and WA Goddard, JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 497-512 (2011). (DOI: 10.1002/jcc.21637) (abstract)
Suggestions to the cohesive traction-separation law from atomistic simulations, H Krull and HA Yuan, ENGINEERING FRACTURE MECHANICS, 78, 525-533 (2011). (DOI: 10.1016/j.engfracmech.2009.12.014) (abstract)
A molecular dynamics simulation of TiN film growth on TiN(001), ZH Xu and L Yuan and DB Shan and B Guo, COMPUTATIONAL MATERIALS SCIENCE, 50, 1432-1436 (2011). (DOI: 10.1016/j.commatsci.2010.11.030) (abstract)
Adsorption and diffusion of argon in disordered nanoporous carbons, JC Palmer and JD Moore and JK Brennan and KE Gubbins, ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 17, 189-199 (2011). (DOI: 10.1007/s10450-010-9308-0) (abstract)
Intrinsic shear strength of metallic glass, YQ Cheng and E Ma, ACTA MATERIALIA, 59, 1800-1807 (2011). (DOI: 10.1016/j.actamat.2010.11.046) (abstract)
Growth and collapse of nanovoids in tantalum monocrystals, YZ Tang and EM Bringa and BA Remington and MA Meyers, ACTA MATERIALIA, 59, 1354-1372 (2011). (DOI: 10.1016/j.actamat.2010.11.001) (abstract)
Nonreactive wetting kinetics of binary alloys: A molecular dynamics study, M Benhassine and E Saiz and AP Tomsia and J De Coninck, ACTA MATERIALIA, 59, 1087-1094 (2011). (DOI: 10.1016/j.actamat.2010.10.039) (abstract)
An improved version of the Green's function molecular dynamics method, LT Kong and C Denniston and MH Muser, COMPUTER PHYSICS COMMUNICATIONS, 182, 540-541 (2011). (DOI: 10.1016/j.cpc.2010.10.006) (abstract)
Molecular dynamics study of thermal transport in GaAs-self-assembly monolayer-GaAs junctions with ab initio characterization of thiol-GaAs bonds, TF Luo and JR Lloyd, JOURNAL OF APPLIED PHYSICS, 109, 034301 (2011). (DOI: 10.1063/1.3530685) (abstract)
Algorithms in a Robust Hybrid CFD-DEM Solver for Particle-Laden Flows, H Xiao and J Sun, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 9, 297-323 (2011). (DOI: 10.4208/cicp.260509.230210a) (abstract)
Methane adsorption in PIM-1, GS Larsen and P Lin and FR Siperstein and CM Colina, ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 17, 21-26 (2011). (DOI: 10.1007/s10450-010-9281-7) (abstract)
A Nanoscale Study of Dislocation Nucleation at the Crack Tip in the Nickel-Hydrogen System, KN Solanki and DK Ward and DJ Bammann, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 42A, 340-347 (2011). (DOI: 10.1007/s11661-010-0451-8) (abstract)
Structure of Si/Ge nanoclusters: Kinetics and thermodynamics, A Harjunmaa and K Nordlund and A Stukowski, COMPUTATIONAL MATERIALS SCIENCE, 50, 1504-1508 (2011). (DOI: 10.1016/j.commatsci.2010.12.007) (abstract)
Multiscale computer modeling of gas-phase synthesis of metal nanoparticles, BR Gel'chinskii and AS Vorontsov and AE Korenchenko and LI Leont'ev, DOKLADY PHYSICAL CHEMISTRY, 436, 15-18 (2011). (DOI: 10.1134/S0012501611020011) (abstract)
Structural Stability and Transformation of Pt-Ru Bimetallic Nano Clusters: A Study of Modified Embedded Atom Method, HB Liu and E Sosa and GCD la Torre and MA Espinosa-Medina, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8, 201-206 (2011). (DOI: 10.1166/jctn.2011.1677) (abstract)
Molecular dynamics characterization of the contact between clean metallic surfaces with nanoscale asperities, H Kim and A Strachan, PHYSICAL REVIEW B, 83, 024108 (2011). (DOI: 10.1103/PhysRevB.83.024108) (abstract)
Ligament and joint sizes govern softening in nanoporous aluminum, AC To and J Tao and M Kirca and L Schalk, APPLIED PHYSICS LETTERS, 98, 051903 (2011). (DOI: 10.1063/1.3549858) (abstract)
Vibration promotes heat welding of single-walled carbon nanotubes, NM Piper and Y Fu and J Tao and X Yang and AC To, CHEMICAL PHYSICS LETTERS, 502, 231-234 (2011). (DOI: 10.1016/j.cplett.2010.12.068) (abstract)
Strain dependence of thermal conductivity of 0001-oriented GaN nanowires, K Jung and M Cho and M Zhou, APPLIED PHYSICS LETTERS, 98, 041909 (2011). (DOI: 10.1063/1.3549691) (abstract)
Binding of deposited gold clusters to thiol self-assembled monolayers on Au(111) surfaces, L Costelle and TT Jarvi and MT Raisanen and V Tuboltsev and J Raisanen, APPLIED PHYSICS LETTERS, 98, 043107 (2011). (DOI: 10.1063/1.3548862) (abstract)
Modeling initial stage of phenolic pyrolysis: Graphitic precursor formation and interfacial effects, TG Desai and JW Lawson and P Keblinski, POLYMER, 52, 577-585 (2011). (DOI: 10.1016/j.polymer.2010.11.018) (abstract)
An Iterative Method for Producing Equilibrated Symmetric Three-Arm Star Polymer Melts in Molecular Dynamics, G Subramanian, MACROMOLECULAR THEORY AND SIMULATIONS, 20, 46-53 (2011). (DOI: 10.1002/mats.201000062) (abstract)
Brownian Dynamics Simulations on the Self-Assembly Behavior of AB Hybrid Dendritic-Star Copolymers, C Georgiadis and O Moultos and LN Gergidis and C Vlahos, LANGMUIR, 27, 835-842 (2011). (DOI: 10.1021/la104188q) (abstract)
Molecular Dynamics Simulations of the Interfacial and Structural Properties of Dimethyldodecylamine-N-Oxide Micelles, CD Lorenz and CM Hsieh and CA Dreiss and MJ Lawrence, LANGMUIR, 27, 546-553 (2011). (DOI: 10.1021/la1031416) (abstract)
Influence of hydrogen functionalization on thermal conductivity of graphene: Nonequilibrium molecular dynamics simulations, SK Chien and YT Yang and CK Chen, APPLIED PHYSICS LETTERS, 98, 033107 (2011). (DOI: 10.1063/1.3543622) (abstract)
A Coarse-Grained Model of DNA with Explicit Solvation by Water and Ions, RC DeMille and TE Cheatham and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 132-142 (2011). (DOI: 10.1021/jp107028n) (abstract)
Universality in Nonlinear Elasticity of Biological and Polymeric Networks and Gels, AV Dobrynin and JMY Carrillo, MACROMOLECULES, 44, 140-146 (2011). (DOI: 10.1021/ma102154u) (abstract)
Structural Characterization of a Polymer of Intrinsic Microporosity: X-ray Scattering with Interpretation Enhanced by Molecular Dynamics Simulations, AG McDermott and GS Larsen and PM Budd and CM Colina and J Runt, MACROMOLECULES, 44, 14-16 (2011). (DOI: 10.1021/ma1024945) (abstract)
fTerahertz normal mode relaxation in pentaerythritol tetranitrate, A Pereverzev and TD Sewell, JOURNAL OF CHEMICAL PHYSICS, 134, 014513 (2011). (DOI: 10.1063/1.3518423) (abstract)
Coarse-Graining of Chain Models in Dissipative Particle Dynamics Simulations, JR Spaeth and T Dale and IG Kevrekidis and AZ Panagiotopoulos, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 50, 69-77 (2011). (DOI: 10.1021/ie100337r) (abstract)
Mechanical properties of graphene under shear deformation, K Min and NR Aluru, APPLIED PHYSICS LETTERS, 98, 013113 (2011). (DOI: 10.1063/1.3534787) (abstract)
Nature and interrelations of fast dynamic properties in a coarse- grained glass-forming polymer melt, DS Simmons and JF Douglas, SOFT MATTER, 7, 11010-11020 (2011). (DOI: 10.1039/c1sm06189e) (abstract)
Soft elastic surfaces as a platform for particle self-assembly, A Saric and A Cacciuto, SOFT MATTER, 7, 8324-8329 (2011). (DOI: 10.1039/c1sm05773a) (abstract)
Raft registration across bilayers in a molecularly detailed model, DA Pantano and PB Moore and ML Klein and DE Discher, SOFT MATTER, 7, 8182-8191 (2011). (DOI: 10.1039/c1sm05490b) (abstract)
Structural phase transitions and mechanical properties of binary ionic colloidal crystals at interfaces, G Vernizzi and DS Zhang and MO de la Cruz, SOFT MATTER, 7, 6285-6293 (2011). (DOI: 10.1039/c0sm01554g) (abstract)
Coarse-grained force field for ionic surfactants, W Shinoda and R DeVane and ML Klein, SOFT MATTER, 7, 6178-6186 (2011). (DOI: 10.1039/c1sm05173c) (abstract)
Colloids in a bacterial bath: simulations and experiments, C Valeriani and M Li and J Novosel and J Arlt and D Marenduzzo, SOFT MATTER, 7, 5228-5238 (2011). (DOI: 10.1039/c1sm05260h) (abstract)
Adsorption mechanism of single amino acid and surfactant molecules to Au {111} surfaces in aqueous solution: design rules for metal-binding molecules, J Feng and RB Pandey and RJ Berry and BL Farmer and RR Naik and H Heinz, SOFT MATTER, 7, 2113-2120 (2011). (DOI: 10.1039/c0sm01118e) (abstract)
Particle self-assembly on soft elastic shells, A Saric and A Cacciuto, SOFT MATTER, 7, 1874-1878 (2011). (DOI: 10.1039/c0sm01143f) (abstract)
End grafted polymer nanoparticles in a polymeric matrix: Effect of coverage and curvature, J Kalb and D Dukes and SK Kumar and RS Hoy and GS Grest, SOFT MATTER, 7, 1418-1425 (2011). (DOI: 10.1039/c0sm00725k) (abstract)
Nanoscale carbon particles and the stability of lipid bilayers, A Jusufi and RH DeVane and W Shinoda and ML Klein, SOFT MATTER, 7, 1139-1146 (2011). (DOI: 10.1039/c0sm00963f) (abstract)
Non-linear response of dipolar colloidal gels to external fields, P Ilg and E Del Gado, SOFT MATTER, 7, 163-171 (2011). (DOI: 10.1039/c0sm00592d) (abstract)
Automated protein structure modeling in CASP9 by I-TASSER pipeline combined with QUARK-based ab initio folding and FG-MD-based structure refinement, D Xu and J Zhang and A Roy and Y Zhang, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 79, 147-160 (2011). (DOI: 10.1002/prot.23111) (abstract)
GPU Based Molecular Dynamics Simulations of Polymer Rings in Concentrated Solution: Structure and Scaling, D Reith and L Mirny and P Virnau, PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT, 135-145 (2011). (abstract)
Atomistic mechanism of grain boundary sliding with the example of a large-angle boundary Sigma=5. Molecular dynamics calculation, AI Dmitriev and AY Nikonov and SG Psakhie, PHYSICAL MESOMECHANICS, 14, 24-31 (2011). (DOI: 10.1016/j.physme.2011.04.004) (abstract)
A theoretical study of structure-solubility correlations of carbon dioxide in polymers containing ether and carbonyl groups, MJ Xu and J Chen and C Zhang and ZJ Du and JG Mi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 21084-21092 (2011). (DOI: 10.1039/c1cp22671a) (abstract)
Thermodynamic properties calculation for MgO-SiO2 liquids using both empirical and first-principles molecular simulations, LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 21009-21015 (2011). (DOI: 10.1039/c1cp22399b) (abstract)
Is it cubic? Ice crystallization from deeply supercooled water, EB Moore and V Molinero, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 20008-20016 (2011). (DOI: 10.1039/c1cp22022e) (abstract)
The role of disorder on the electronic structure of conjugated polymers. The case of poly-2,5-bis(phenylethynyl)-1,3,4-thiadiazole, JM Granadino-Roldan and N Vukmirovic and M Fernandez-Gomez and LW Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 14500-14509 (2011). (DOI: 10.1039/c1cp20329k) (abstract)
Polymer-nanoparticle interfacial behavior revisited: A molecular dynamics study, J Liu and Y Wu and JX Shen and YY Gao and LQ Zhang and DP Cao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 13058-13069 (2011). (DOI: 10.1039/c0cp02952a) (abstract)
Spontaneous pattern of linear molecules in strongly confined spaces, TT Yue and GF Jiang and XR Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 12497-12505 (2011). (DOI: 10.1039/c0cp02949a) (abstract)
Molecular dynamic simulation of dicarboxylic acid coated aqueous aerosol: structure and processing of water vapor, XF Ma and P Chakraborty and BJ Henz and MR Zachariah, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 9374-9384 (2011). (DOI: 10.1039/c0cp01923b) (abstract)
Molecular dynamics simulations of ionic liquid-vapour interfaces: effect of cation symmetry on structure at the interface, SS Sarangi and SG Raju and S Balasubramanian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 2714-2722 (2011). (DOI: 10.1039/c0cp01272f) (abstract)
Molecular dynamics simulation for insight into microscopic mechanism of polymer reinforcement, J Liu and SZ Wu and LQ Zhang and WC Wang and DP Cao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 518-529 (2011). (DOI: 10.1039/c0cp00297f) (abstract)
Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics, TA Pascal and ST Lin and WA Goddard, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 169-181 (2011). (DOI: 10.1039/c0cp01549k) (abstract)
The role of molecular modeling in confined systems: impact and prospects, KE Gubbins and YC Liu and JD Moore and JC Palmer, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 58-85 (2011). (DOI: 10.1039/c0cp01475c) (abstract)
Implications of the choice of interatomic potential on calculated planar faults and surface properties in nickel, CA Becker and F Tavazza and LE Levine, PHILOSOPHICAL MAGAZINE, 91, 3578-3597 (2011). (DOI: 10.1080/14786435.2011.587839) (abstract)
Design of high T-g Zr-based metallic glasses using atomistic simulation and experiment, XY Liu and E Luber and D Mitlin and H Zhang, PHILOSOPHICAL MAGAZINE, 91, 3393-3405 (2011). (DOI: 10.1080/14786435.2011.580288) (abstract)
Thermal conductivity and thermal boundary resistance of nanostructures, K Termentzidis and J Parasuraman and CA Da Cruz and S Merabia and D Angelescu and F Marty and T Bourouina and X Kleber and P Chantrenne and P Basset, NANOSCALE RESEARCH LETTERS, 6, 288 (2011). (DOI: 10.1186/1556-276X-6-288) (abstract)
Thermal conduction and rectification in few-layer graphene Y Junctions, G Zhang and HS Zhang, NANOSCALE, 3, 4604-4607 (2011). (DOI: 10.1039/c1nr10945f) (abstract)
Flow-induced dynamics of carbon nanotubes, C Chen and ZP Xu, NANOSCALE, 3, 4383-4388 (2011). (DOI: 10.1039/c1nr10641d) (abstract)
A molecular dynamics study of the mechanical properties of graphene nanoribbon-embedded gold composites, SK Chien and YT Yang and CK Chen, NANOSCALE, 3, 4307-4313 (2011). (DOI: 10.1039/c1nr10664c) (abstract)
Thermal conductivity reduction through isotope substitution in nanomaterials: predictions from an analytical classical model and nonequilibrium molecular dynamics simulations, G Balasubramanian and IK Puri and MC Bohm and F Leroy, NANOSCALE, 3, 3714-3720 (2011). (DOI: 10.1039/c1nr10421g) (abstract)
Molecular dynamics simulations of thermal transport in porous nanotube network structures, V Varshney and AK Roy and G Froudakis and BL Farmer, NANOSCALE, 3, 3679-3684 (2011). (DOI: 10.1039/c1nr10331h) (abstract)
Self-folding and aggregation of amyloid nanofibrils, R Paparcone and SW Cranford and MJ Buehler, NANOSCALE, 3, 1748-1755 (2011). (DOI: 10.1039/c0nr00840k) (abstract)
Forming transmembrane channels using end-functionalized nanotubes, M Dutt and O Kuksenok and SR Little and AC Balazs, NANOSCALE, 3, 240-250 (2011). (DOI: 10.1039/c0nr00578a) (abstract)
BAYESIAN INFERENCE OF ATOMIC DIFFUSIVITY IN A BINARY NI/AL SYSTEM BASED ON MOLECULAR DYNAMICS, F Rizzi and M Salloum and YM Marzouk and RG Xu and ML Falk and TP Weihs and G Fritz and OM Knio, MULTISCALE MODELING & SIMULATION, 9, 486-512 (2011). (DOI: 10.1137/10080590X) (abstract)
Molecular dynamics simulation of oxygen diffusion in dry and water- containing brown coal, ZQ Zhang and KF Yan, MOLECULAR PHYSICS, 109, 2367-2374 (2011). (DOI: 10.1080/00268976.2011.611826) (abstract)
Structure and dynamics in brown coal matrix during moisture removal process by molecular dynamics simulation, ZQ Zhang, MOLECULAR PHYSICS, 109, 447-455 (2011). (DOI: 10.1080/00268976.2010.528055) (abstract)
Modified analytical interatomic potential for a W-H system with defects, XC Li and XL Shu and YN Liu and F Gao and GH Lu, JOURNAL OF NUCLEAR MATERIALS, 408, 12-17 (2011). (DOI: 10.1016/j.jnucmat.2010.10.020) (abstract)
A proper orthogonal decomposition for parametric study of the mechanical behavior of nanowires, JH Ko and K Jung and S Kim and W Kim and M Cho, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 25, 157-162 (2011). (DOI: 10.1007/s12206-010-1019-7) (abstract)
Solvation structure and dynamics for passivated Au nanoparticle in supercritical CO2: A molecular dynamic simulation, Y Hu and B Wu and ZJ Xu and Z Yang and XN Yang, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 353, 22-29 (2011). (DOI: 10.1016/j.jcis.2010.09.051) (abstract)
Nano-mechanics modelling of deformation and failure behaviours at asphalt-aggregate interfaces, Y Lu and LB Wang, INTERNATIONAL JOURNAL OF PAVEMENT ENGINEERING, 12, 311-323 (2011). (DOI: 10.1080/10298436.2011.575136) (abstract)
Molecular dynamics study on the mechanical characteristics of Al- terminated Al/alpha-Al2O3 interface under tensile loading, X Lai and LS Liu and H Mei and PC Zhai, INTERNATIONAL JOURNAL OF MATERIALS & PRODUCT TECHNOLOGY, 42, 74-86 (2011). (DOI: 10.1504/IJMPT.2011.044916) (abstract)
DYNAMIC DOMAIN DECOMPOSITION APPLIED TO HOPPER DISCHARGE SIMULATION BY DISCRETE ELEMENT METHOD, D Markauskas and A Kaceniauskas and A Maknickas, INFORMATION TECHNOLOGY AND CONTROL, 40, 286-292 (2011). (DOI: 10.5755/j01.itc.40.4.978) (abstract)
Molecular dynamics study on the structure I clathrate-hydrate of methane plus ethane mixture, H Erfan-Niya and H Modarress and E Zaminpayma, ENERGY CONVERSION AND MANAGEMENT, 52, 523-531 (2011). (DOI: 10.1016/j.enconman.2010.07.027) (abstract)
Growth of graphene on 6H-SiC by molecular dynamics simulation, N Jakse and R Arifin and SK Lai, CONDENSED MATTER PHYSICS, 14, 43802 (2011). (DOI: 10.5488/CMP.14.43802) (abstract)
Phase behaviour and dynamics in primitive models of molecular ionic liquids, GC Ganzenmuller and PJ Camp, CONDENSED MATTER PHYSICS, 14, 33602 (2011). (DOI: 10.5488/CMP.14.33602) (abstract)
A study of the effect of prerelaxation on the nanoindentation process of crystalline copper, M Mazdziarz and TD Young and G Jurczak, ARCHIVES OF MECHANICS, 63, 533-548 (2011). (abstract)
Molecular Dynamics Modeling of Uranyl Ion Adsorption onto the Basal Surfaces of Kaolinite, XY Liu and C Li and WY Tian and T Chen and LH Wang and Z Zheng and JB Zhu and M Sun and CL Liu, ACTA PHYSICO-CHIMICA SINICA, 27, 59-64 (2011). (DOI: 10.3866/PKU.WHXB20110107) (abstract)
Energy of slip transmission and nucleation at grain boundaries, MD Sangid and T Ezaz and H Sehitoglu and IM Robertson, ACTA MATERIALIA, 59, 283-296 (2011). (DOI: 10.1016/j.actamat.2010.09.032) (abstract)
Molecular dynamics simulations of bottlebrush macromolecules in two dimensional polymeric melts under flow conditions, JMY Carrillo and SS Sheiko and AV Dobrynin, SOFT MATTER, 7, 2805-2811 (2011). (DOI: 10.1039/c0sm01165g) (abstract)
Aggregation of superparamagnetic colloids in magnetic fields: the quest for the equilibrium state, JS Andreu and J Camacho and J Faraudo, SOFT MATTER, 7, 2336-2339 (2011). (DOI: 10.1039/c0sm01424a) (abstract)
The key role of nanoscale surface facets on the mechanical strength and failure of wurtzite and periodically twinned zinc-blende nanowires, R Grantab and VB Shenoy, PHILOSOPHICAL MAGAZINE LETTERS, 91, 280-286 (2011). (DOI: 10.1080/09500839.2011.558859) (abstract)
Energy barriers associated with slip-twin interactions, T Ezaz and MD Sangid and H Sehitoglu, PHILOSOPHICAL MAGAZINE, 91, 1464-1488 (2011). (DOI: 10.1080/14786435.2010.541166) (abstract)
Effect of Topological Defects on Buckling Behavior of Single-walled Carbon Nanotube, AR Ranjbartoreh and GX Wang, NANOSCALE RESEARCH LETTERS, 6, 28 (2011). (DOI: 10.1007/s11671-010-9776-x) (abstract)
The importance of polarisability in the modelling of solubility: quantifying the effect of charged co-solutes on the solubility of small non-polar solutes, H Docherty and PJ Dyer and PT Cummings, MOLECULAR SIMULATION, 37, 299-309 (2011). (DOI: 10.1080/08927022.2011.553225) (abstract)
Shock-wave induced damage in lipid bilayers: a dissipative particle dynamics simulation study, GC Ganzenmuller and S Hiermaier and MO Steinhauser, SOFT MATTER, 7, 4307-4317 (2011). (DOI: 10.1039/c0sm01296c) (abstract)
Equilibrium chain exchange kinetics in block copolymer micelle solutions by dissipative particle dynamics simulations, ZL Li and EE Dormidontova, SOFT MATTER, 7, 4179-4188 (2011). (DOI: 10.1039/c0sm01443e) (abstract)
COMPUTATIONAL APPROACHES TO MODELING VIRAL STRUCTURE AND ASSEMBLY, SC Harvey and AS Petrov and B Devkota and MB Boz, METHODS IN ENZYMOLOGY, VOL 487: COMPUTER METHODS, PT C, 513-543 (2011). (DOI: 10.1016/S0076-6879(11)87018-7) (abstract)
Permeation of nanocrystals across lipid membranes, B Song and HJ Yuan and CJ Jameson and S Murad, MOLECULAR PHYSICS, 109, 1511-1526 (2011). (DOI: 10.1080/00268976.2011.569511) (abstract)
Denoising methods for thermomechanical decomposition for quasi- equilibrium molecular dynamics simulations, AC To and Y Fu and WK Liu, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 200, 1979-1992 (2011). (DOI: 10.1016/j.cma.2011.03.004) (abstract)
MULTISCALE ANALYSIS OF STOCHASTIC FLUCTUATIONS OF DYNAMIC YIELD OF MAGNETORHEOLOGICAL FLUIDS, YB Peng and J Li, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 9, 175-191 (2011). (DOI: 10.1615/IntJMultCompEng.v9.i2.30) (abstract)
Slip boundary conditions based on molecular kinetic theory: The critical shear stress and the energy dissipation at the liquid-solid interface, FC Wang and YP Zhao, SOFT MATTER, 7, 8628-8634 (2011). (DOI: 10.1039/c1sm05543g) (abstract)
Diffusion of small penetrant molecules in polybutadienes, AE Ismail and F Pierce and GS Grest, MOLECULAR PHYSICS, 109, 2025-2033 (2011). (DOI: 10.1080/00268976.2011.608085) (abstract)
Investigation of anisotropic thermal conductivity of uniaxial and biaxial Gay-Berne particles with molecular dynamics simulation, A Yildirim and E Eroglu and S Yilmaz, MOLECULAR SIMULATION, 37, 1179-1185 (2011). (DOI: 10.1080/08927022.2011.589051) (abstract)
Elastic Deformation Mechanics of Cellulose Nanocrystals, XW Wu and R Wagner and A Raman and R Moon and A Martini, TMS 2010 139TH ANNUAL MEETING & EXHIBITION - SUPPLEMENTAL PROCEEDINGS, VOL 2: MATERIALS CHARACTERIZATION, COMPUTATION AND MODELING AND ENERGY, 689-+ (2010). (abstract)
TUNING THERMAL CONDUCTIVITY WITH MECHANICAL STRAIN, XB Li and J Liu and RG Yang, PROCEEDINGS OF THE ASME INTERNATIONAL HEAT TRANSFER CONFERENCE - 2010, VOL 6: MICROCHANNELS, NANO, NANOFLUIDS, SPRAY COOLING, POROUS MEDIA, 551-558 (2010). (abstract)
MOLECULAR DYNAMICS MODELING OF HEAT TRANSPORT IN METALS AND SEMICONDUCTORS, S Narumanchi and K Kim, PROCEEDINGS OF THE ASME INTERNATIONAL HEAT TRANSFER CONFERENCE - 2010, VOL 6: MICROCHANNELS, NANO, NANOFLUIDS, SPRAY COOLING, POROUS MEDIA, 531-539 (2010). (abstract)
INVESTIGATION OF INTERFACIAL THERMAL RESISTANCE ON NANO-STRUCTURES USING MOLECULAR DYNAMICS SIMUALTIONS, N Singh and D Banerjee, PROCEEDINGS OF THE ASME INTERNATIONAL HEAT TRANSFER CONFERENCE - 2010, VOL 6: MICROCHANNELS, NANO, NANOFLUIDS, SPRAY COOLING, POROUS MEDIA, 427-431 (2010). (abstract)
A HETEROGENEOUS MULTISCALE MODEL FOR INTERFACIAL THERMAL TRANSPORT, G Balasubramanian and R Kappiyoor and IK Puri, PROCEEDINGS OF THE ASME INTERNATIONAL HEAT TRANSFER CONFERENCE - 2010, VOL 6: MICROCHANNELS, NANO, NANOFLUIDS, SPRAY COOLING, POROUS MEDIA, 409-416 (2010). (abstract)
THE SURFACE TENSION OF NANOBUBBLES AND THE EFFECT OF THE POTENTIAL CUTOFF RADIUS, IA Cosden and JR Lukes, PROCEEDINGS OF THE ASME INTERNATIONAL HEAT TRANSFER CONFERENCE - 2010, VOL 1: BIO HEAT TRANSFER, BOILING HEAT TRANSFER, COMPUTATIONAL HEAT TRANSFER, 237-244 (2010). (abstract)
INVERSE MOLECULAR DYNAMICS MODELING PERFORMANCE ON GPU ARCHITECTURES FOR A PROBLEM OF FRACTURE, AP Iliopoulos and JG Michopoulos and SG Lambrakos and N Bernstein, PROCEEDINGS OF THE ASME INTERNATIONAL DESIGN ENGINEERING TECHNICAL CONFERENCES AND COMPUTERS AND INFORMATION IN ENGINEERING CONFERENCE, DETC 2010, VOL 3, A AND B, 767-+ (2010). (abstract)
High-Throughput Parallel-I/O using SIONlib for Mesoscopic Particle Dynamics Simulations on Massively Parallel Computers, J Freche and W Frings and G Sutmann, PARALLEL COMPUTING: FROM MULTICORES AND GPU'S TO PETASCALE, 19, 371-378 (2010). (DOI: 10.3233/978-1-60750-530-3-371) (abstract)
MOLOCH computer code for molecular-dynamics simulation of processes in condensed matter, FA Sapozhnikov and VV Dremov and GV Ionov and IV Derbenev and NE Chizhkova, NEW MODELS AND HYDROCODES FOR SHOCK WAVE PROCESSES IN CONDENSED MATTER, 10, 00017 (2010). (DOI: 10.1051/epjconf/20101000017) (abstract)
Structure and Surface Properties of Nanodiamonds: A First-principles Multiscale Approach, A Datta and Y Fu and M Kirca and A To, NEMB2010: PROCEEDINGS OF THE ASME FIRST GLOBAL CONGRESS ON NANOENGINEERING FOR MEDICINE AND BIOLOGY - 2010, 233-235 (2010). (abstract)
SIMULATION OF THE DIFFUSION OF DOXORUBICIN (DOX) IN POLYMER PORES FOR A MULTISCALE NANODIAMOND BASED DRUG DELIVERY SYSTEM, PD Arendt and W Chen and WK Liu, NEMB2010: PROCEEDINGS OF THE ASME FIRST GLOBAL CONGRESS ON NANOENGINEERING FOR MEDICINE AND BIOLOGY - 2010, 225-226 (2010). (abstract)
Using the SRSim Software for Spatial and Rule-Based Modeling of Combinatorially Complex Biochemical Reaction Systems, G Grunert and P Dittrich, MEMBRANE COMPUTING, 6501, 240-256 (2010). (abstract)
Atomistic Simulation of Grain Boundary Sliding in Mg during High Temperature Deformation, H Zhang, MAGNESIUM TECHNOLOGY 2010, 207-207 (2010). (abstract)
A plasticity model with microstructure evolution for quasi-static granular flows, J Sun and S Sundaresan, IUTAM-ISIMM SYMPOSIUM ON MATHEMATICAL MODELING AND PHYSICAL INSTANCES OF GRANULAR FLOWS, 1227, 280-289 (2010). (DOI: 10.1063/1.3435398) (abstract)
Thermal Conductivity in Thin Silicon Nanowires with Rough Surfaces by Molecular Dynamics Simulations, XM Yang and AC To, ISCM II AND EPMESC XII, PTS 1 AND 2, 1233, 806-+ (2010). (abstract)
Recent Findings on the Mechanical Responses of Nanostructures to Extreme Loading Conditions, Z Chen and Y Gan and LM Shen and JK Chen, ISCM II AND EPMESC XII, PTS 1 AND 2, 1233, 95-+ (2010). (abstract)
MOLECULAR DYNAMICS SIMULATION OF THE THERMAL RESISTANCE OF CARBON NANOTUBE - SUBSTRATE INTERFACES, DJ Rogers and JM Qu and M Yao, IPACK 2009: PROCEEDINGS OF THE ASME INTERPACK CONFERENCE 2009, VOL 2, 55-61 (2010). (abstract)
A MOLECULAR DYNAMICS STUDY OF THERMAL CONDUCTIVITY IN NANOCOMPOSITES VIA THE PHONON WAVE PACKET METHOD, ZT Tian and S Kim and Y Sun and B White, IPACK 2009: PROCEEDINGS OF THE ASME INTERPACK CONFERENCE 2009, VOL 1, 607-615 (2010). (abstract)
Validation Of A Reactive Force Field Included With An Open Source, Massively Parallel Code For Molecular Dynamics Simulations Of RDX, M Warrier and P Pahari and S Chaturvedi, INTERNATIONAL CONFERENCE ON PHYSICS OF EMERGING FUNCTIONAL MATERIALS (PEFM-2010), 1313, 278-280 (2010). (abstract)
Strain-Induced Wurtzite to h-BN Phase Transformation in Zinc Oxide Nanorods, EK Lee and YC Chung, INEC: 2010 3RD INTERNATIONAL NANOELECTRONICS CONFERENCE, VOLS 1 AND 2, 1022-1023 (2010). (abstract)
MOLECULAR DYNAMICS STUDY OF TEMPERATURE EFFECTS ON ELECTROKINETIC TRANSPORT IN SI NANOCHANNEL, B Jelinek and SD Felicelli and PF Mlakar and JF Peters, IMECE 2009: PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, VOL 9, PTS A-C, 1511-1515 (2010). (abstract)
Failure mechanisms and electromechanical coupling in semiconducting nanowires, HD Espinosa and R Agrawal and B Peng and RA Bernal, ICEM 14: 14TH INTERNATIONAL CONFERENCE ON EXPERIMENTAL MECHANICS, VOL 6, 6, 40010 (2010). (DOI: 10.1051/epjconf/20100640010) (abstract)
ATOMIC INVESTIGATION OF THERMAL STABILITY OF NANOSIZED CERIA PARTICLES ON METAL OXIDE SURFACES, W Jiang and M Wong and AR Rammohan and Y Jiang and JL Williams, ADVANCES IN SINTERING SCIENCE AND TECHNOLOGY, 209, 401-414 (2010). (abstract)
Characterization of Complex Engineering Silicones by H-1 Multiple Quantum NMR and Large Scale Molecular Dynamics Simulations, RS Maxwell and RH Gee and T Baumann and N Lacevic and JL Herberg and SC Chinn, ADVANCES IN SILICONES AND SILICONE-MODIFIED MATERIALS, 1051, 75-84 (2010). (DOI: 10.1021/bk-2010-1051.ch007) (abstract)
Molecular Dynamics Simulation on Crack Propagation for Magnesium, SS Xu and XG Zeng and HY Chen, ADVANCES IN FRACTURE AND DAMAGE MECHANICS VIII, 417-418, 21-24 (2010). (abstract)
A molecular dynamics study of void interaction in copper, SZ Xu and ZM Hao and Q Wan, 9TH WORLD CONGRESS ON COMPUTATIONAL MECHANICS AND 4TH ASIAN PACIFIC CONGRESS ON COMPUTATIONAL MECHANICS, 10, 012175 (2010). (DOI: 10.1088/1757-899X/10/1/012175) (abstract)
An atomistic study of dislocation-solute interaction in Mg-Al alloys, LM Shen and G Proust and G Ranzi, 9TH WORLD CONGRESS ON COMPUTATIONAL MECHANICS AND 4TH ASIAN PACIFIC CONGRESS ON COMPUTATIONAL MECHANICS, 10, 012177 (2010). (DOI: 10.1088/1757-899X/10/1/012177) (abstract)
Phonon Relaxation Times of Germanium Determined by Molecular Dynamics at 1000 K, JV Goicochea and B Michel, 26TH ANNUAL IEEE SEMICONDUCTOR THERMAL MEASUREMENT AND MANAGEMENT SYMPOSIUM, PROCEEDINGS 2010, 278-282 (2010). (DOI: 10.1109/STHERM.2010.5444279) (abstract)
Atomistic Simulations of Heat Transfer at Carbon Nanotube/Si Interfaces, AJ Cao and JM Qu and M Yao, 2010 PROCEEDINGS 60TH ELECTRONIC COMPONENTS AND TECHNOLOGY CONFERENCE (ECTC), 417-420 (2010). (DOI: 10.1109/ECTC.2010.5490940) (abstract)
Multi-scale Simulations of Partially Unzipped CNT Hetero-junction Tunneling Field Effect Transistor, L Leem and A Srivastava and SA Li and B Magyari-Kope and G Iannaccone and JS Harris and G Fiori, 2010 INTERNATIONAL ELECTRON DEVICES MEETING - TECHNICAL DIGEST (2010). (abstract)
A molecular dynamics study of deformation induced phase transformations at fault bands, CW Sinclair, 15TH INTERNATIONAL CONFERENCE ON THE STRENGTH OF MATERIALS (ICSMA-15), 240, 012105 (2010). (DOI: 10.1088/1742-6596/240/1/012105) (abstract)
Predicting Water Sorption and Volume Swelling in Dense Polymer Systems via Computer Simulation, H Horstermann and R Hentsehke and M Amkreutz and M Hoffmann and M Wirts-Rutters, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 17013-17024 (2010). (DOI: 10.1021/jp105210y) (abstract)
Molecular Dynamics Simulations of Folding of Supported Graphene, EP Bellido and JM Seminario, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 22472-22477 (2010). (DOI: 10.1021/jp108481x) (abstract)
Melt Structure and Dynamics of Unentangled Polyethylene Rings Rouse Theory, Atomistic Molecular Dynamics Simulation, and Comparison with the Linear Analogues, G Tsolou and N Stratikis and C Baig and PS Stephanou and VG Mavrantzas, MACROMOLECULES, 43, 10692-10713 (2010). (DOI: 10.1021/ma1017555) (abstract)
Effects of the attractive interactions in the thermodynamic, dynamic, and structural anomalies of a two length scale potential, JN da Silva and E Salcedo and AB de Oliveira and MC Barbosa, JOURNAL OF CHEMICAL PHYSICS, 133, 244506 (2010). (DOI: 10.1063/1.3511704) (abstract)
Comparison of the Ewald and Wolf methods for modeling electrostatic interactions in nanowires, EE Gdoutos and R Agrawal and HD Espinosa, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 84, 1541-1551 (2010). (DOI: 10.1002/nme.2948) (abstract)
Role of local order in the small-scale plasticity of model amorphous materials, C Fusco and T Albaret and A Tanguy, PHYSICAL REVIEW E, 82, 066116 (2010). (DOI: 10.1103/PhysRevE.82.066116) (abstract)
Shear response of the Sigma 9 < 110 > {221} symmetric tilt grain boundary in fcc metals studied by atomistic simulation methods, LA Wan and SQ Wang, PHYSICAL REVIEW B, 82, 214112 (2010). (DOI: 10.1103/PhysRevB.82.214112) (abstract)
Accelerating Molecular Dynamics Simulation Using Graphics Processing Unit, HJ Myung and R Sakamaki and KJ Oh and T Narumi and K Yasuoka and S Lee, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 31, 3639-3643 (2010). (DOI: 10.5012/bkcs.2010.31.12.3639) (abstract)
A Magnetically Controlled Molecular Nanocontainer as a Drug Delivery System: The Effects of Carbon Nanotube and Magnetic Nanoparticle Parameters from Monte Carlo Simulations, T Panczyk and TP Warzocha and PJ Camp, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 21299-21308 (2010). (DOI: 10.1021/jp1088405) (abstract)
Structural, Electronic, and Thermoelectric Properties of BiSb Nanotubes, HY Lv and HJ Liu and L Pan and YW Wen and XJ Tan and J Shi and XF Tang, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 21234-21239 (2010). (DOI: 10.1021/jp108231j) (abstract)
Molecular Dynamics Study of the Structures and Dynamics of the Iodine Molecules Confined in AlPO4-11 Crystals, JM Hu and JP Zhai and FM Wu and ZK Tang, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 16481-16486 (2010). (DOI: 10.1021/jp1076615) (abstract)
Parametrization and Application of a Coarse Grained Force Field for Benzene/Fullerene Interactions with Lipids, R DeVane and A Jusufi and W Shinoda and CC Chiu and SO Nielsen and PB Moore and ML Klein, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 16364-16372 (2010). (DOI: 10.1021/jp1070264) (abstract)
Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate, P Raiteri and JD Gale, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 17623-17634 (2010). (DOI: 10.1021/ja108508k) (abstract)
Twist-enhanced stretchability of graphene nanoribbons: a molecular dynamics study, Y Li, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 43, 495405 (2010). (DOI: 10.1088/0022-3727/43/49/495405) (abstract)
Prediction of hydrogen solubility in heavy hydrocarbons over a range of temperatures and pressures using molecular dynamics simulations, HJ Yuan and C Gosling and P Kokayeff and S Murad, FLUID PHASE EQUILIBRIA, 299, 94-101 (2010). (DOI: 10.1016/j.fluid.2010.09.010) (abstract)
Molecular dynamics study on the effects of stamp shape, adhesive energy, and temperature on the nanoimprint lithography process, JH Kang and KS Kim and KW Kim, APPLIED SURFACE SCIENCE, 257, 1562-1572 (2010). (DOI: 10.1016/j.apsusc.2010.08.096) (abstract)
Molecular Dynamics Study of Interfacial Confinement Effects of Aqueous NaCl Brines in Nanoporous Carbon, MCF Wander and KL Shuford, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 20539-20546 (2010). (DOI: 10.1021/jp104972e) (abstract)
Theoretical Study of the Organic Photovoltaic Electron Acceptor PCBM: Morphology, Electronic Structure, and Charge Localization, DL Cheung and A Troisi, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 20479-20488 (2010). (DOI: 10.1021/jp1049167) (abstract)
Nanotwinned fcc metals: Strengthening versus softening mechanisms, A Stukowski and K Albe and D Farkas, PHYSICAL REVIEW B, 82, 224103 (2010). (DOI: 10.1103/PhysRevB.82.224103) (abstract)
Molecular Dynamics Simulations of Grafted Layers of Bottle-Brush Polyelectrolytes, JMY Carrillo and AV Dobrynin, LANGMUIR, 26, 18374-18381 (2010). (DOI: 10.1021/la103229u) (abstract)
Simulation of molecular dynamics of silver subcritical nuclei and crystal clusters during solidification, ZY Jian and J Chen and FE Chang and Z Zeng and T He and WQ Jie, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 53, 3203-3208 (2010). (DOI: 10.1007/s11431-010-4171-5) (abstract)
Second-generation charge-optimized many-body potential for Si/SiO2 and amorphous silica, TR Shan and BD Devine and JM Hawkins and A Asthagiri and SR Phillpot and SB Sinnott, PHYSICAL REVIEW B, 82, 235302 (2010). (DOI: 10.1103/PhysRevB.82.235302) (abstract)
Discrete plasticity in sub-10-nm-sized gold crystals, H Zheng and AJ Cao and CR Weinberger and JY Huang and K Du and JB Wang and YY Ma and YN Xia and SX Mao, NATURE COMMUNICATIONS, 1, 144 (2010). (DOI: 10.1038/ncomms1149) (abstract)
Surface effect on the self-equilibrium state and size-dependent elasticity of FCC thin films, W Kim and M Cho, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, 085006 (2010). (DOI: 10.1088/0965-0393/18/8/085006) (abstract)
Molecular dynamics simulation of nanoscale liquid flows, YX Li and JL Xu and DQ Li, MICROFLUIDICS AND NANOFLUIDICS, 9, 1011-1031 (2010). (DOI: 10.1007/s10404-010-0612-5) (abstract)
Thermal conductivity of GaAs/AlAs superlattices and the puzzle of interfaces, K Termentzidis and P Chantrenne and JY Duquesne and A Saci, JOURNAL OF PHYSICS-CONDENSED MATTER, 22, 475001 (2010). (DOI: 10.1088/0953-8984/22/47/475001) (abstract)
Simulation Study of the Silicon Oxide and Water Interface, CD Lorenz and M Tsige and SB Rempe and M Chandross and MJ Stevens and GS Grest, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 7, 2586-2601 (2010). (DOI: 10.1166/jctn.2010.1647) (abstract)
AtomSim: web-deployed atomistic dynamics simulator, JB Keith and JR Fennick and DR Nelson and CE Junkermeier and JYY Lin and CW Li and MM McKerns and JP Lewis and B Fultz, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 43, 1553-1559 (2010). (DOI: 10.1107/S0021889810037209) (abstract)
Self-assembly of carbon nanotubes and boron nitride nanotubes into coaxial structures, YD Kuang and SQ Shi and PKL Chan and CY Chen, COMPUTATIONAL MATERIALS SCIENCE, 50, 645-650 (2010). (DOI: 10.1016/j.commatsci.2010.09.029) (abstract)
MECHANICS OF CARBON NANOSCROLLS: A REVIEW, XH Shi and NM Pugno and HJ Gao, ACTA MECHANICA SOLIDA SINICA, 23, 484-497 (2010). (abstract)
Shape memory effects and pseudoelasticity in bcc metallic nanowires, AJ Cao, JOURNAL OF APPLIED PHYSICS, 108, 113531 (2010). (DOI: 10.1063/1.3506413) (abstract)
Atomistic Simulation of the Interaction of an Electrolyte with Graphite Nanostructures in Perspective Supercapacitors, AV Lankin and GE Norman and VV Stegailov, HIGH TEMPERATURE, 48, 837-845 (2010). (DOI: 10.1134/S0018151X10060106) (abstract)
Superelasticity in bcc nanowires by a reversible twinning mechanism, SZ Li and XD Ding and JK Deng and T Lookman and J Li and XB Ren and J Sun and A Saxena, PHYSICAL REVIEW B, 82, 205435 (2010). (DOI: 10.1103/PhysRevB.82.205435) (abstract)
Molecular dynamics simulations of deformation mechanisms of amorphous polyethylene, D Hossain and MA Tschopp and DK Ward and JL Bouvard and P Wang and MF Horstemeyer, POLYMER, 51, 6071-6083 (2010). (DOI: 10.1016/j.polymer.2010.10.009) (abstract)
Experimental Validation of the Predicted Binding Site of Escherichia coli K1 Outer Membrane Protein A to Human Brain Microvascular Endothelial Cells IDENTIFICATION OF CRITICAL MUTATIONS THAT PREVENT E. COLI MENINGITIS, TA Pascal and R Abrol and R Mittal and Y Wang and NV Prasadarao and WA Goddard, JOURNAL OF BIOLOGICAL CHEMISTRY, 285, 37753-37761 (2010). (DOI: 10.1074/jbc.M110.122804) (abstract)
Simplified particulate model for coarse-grained hemodynamics simulations, F Janoschek and F Toschi and J Harting, PHYSICAL REVIEW E, 82, 056710 (2010). (DOI: 10.1103/PhysRevE.82.056710) (abstract)
Molecular dynamics simulations as a way to investigate the local physics of contact mechanics: a comparison between experimental data and numerical results, M Solar and H Meyer and C Gauthier and O Benzerara and H Pelletier and R Schirrer and J Baschnagel, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 43, 455406 (2010). (DOI: 10.1088/0022-3727/43/45/455406) (abstract)
Coarse-grained models to study dynamics of nanoscale biomolecules and their applications to the ribosome, J Trylska, JOURNAL OF PHYSICS- CONDENSED MATTER, 22, 453101 (2010). (DOI: 10.1088/0953-8984/22/45/453101) (abstract)
Frequency and polarization dependence of thermal coupling between carbon nanotubes and SiO2, ZY Ong and E Pop, JOURNAL OF APPLIED PHYSICS, 108, 103502 (2010). (DOI: 10.1063/1.3484494) (abstract)
Mechanical and tribological properties of Ni/Al multilayers-A molecular dynamics study, YZ Cao and JJ Zhang and YC Liang and FL Yu and T Sun, APPLIED SURFACE SCIENCE, 257, 847-851 (2010). (DOI: 10.1016/j.apsusc.2010.07.079) (abstract)
Molecular dynamics simulations of supramolecular polymer rheology, ZL Li and H Djohari and EE Dormidontova, JOURNAL OF CHEMICAL PHYSICS, 133, 184904 (2010). (DOI: 10.1063/1.3498781) (abstract)
Molecular dynamics simulation of fractal aggregate diffusion, G Pranami and MH Lamm and RD Vigil, PHYSICAL REVIEW E, 82, 051402 (2010). (DOI: 10.1103/PhysRevE.82.051402) (abstract)
A MD-based method to calculate free energy for crystalline structures: from basic theory to application, Y Long and J Chen and YG Liu and FD Nie and JS Sun, JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 43, 455002 (2010). (DOI: 10.1088/1751-8113/43/45/455002) (abstract)
Dislocation mechanism of interface point defect migration, K Kolluri and MJ Demkowicz, PHYSICAL REVIEW B, 82, 193404 (2010). (DOI: 10.1103/PhysRevB.82.193404) (abstract)
Structure and Dynamics of Tetrahalomethane Adsorption on (001) Surfaces of Graphite and alpha-Quartz, GM Leuty and M Tsige, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 13970-13981 (2010). (DOI: 10.1021/jp1065049) (abstract)
Chains Are More Flexible Under Tension, AV Dobrynin and JMY Carrillo and M Rubinstein, MACROMOLECULES, 43, 9181-9190 (2010). (DOI: 10.1021/ma101860t) (abstract)
Comment on "Pumping of Confined Water in Carbon Nanotubes by Rotation- Translation Coupling", DJ Bonthuis and K Falk and CN Kaplan and D Horinek and AN Berker and L Bocquet and RR Netz, PHYSICAL REVIEW LETTERS, 105, 209401 (2010). (DOI: 10.1103/PhysRevLett.105.209401) (abstract)
Nucleation Pathways of Clathrate Hydrates: Effect of Guest Size and Solubility, LC Jacobson and W Hujo and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 13796-13807 (2010). (DOI: 10.1021/jp107269q) (abstract)
Nanoindentation and plasticity in nanocrystalline Ni nanowires: A case study in size effect mitigation, F Sansoz and V Dupont, SCRIPTA MATERIALIA, 63, 1136-1139 (2010). (DOI: 10.1016/j.scriptamat.2010.08.028) (abstract)
Defect generation in nano-twinned, nano-grained and single crystal Cu systems caused by wear: A molecular dynamics study, L Yue and H Zhang and DY Li, SCRIPTA MATERIALIA, 63, 1116-1119 (2010). (DOI: 10.1016/j.scriptamat.2010.08.019) (abstract)
Thermal conductivity and thermal rectification in carbon nanotubes with geometric variations of doped nitrogen Non-equilibrium molecular dynamics simulations, SK Chien and YT Yang and CK Chen, PHYSICS LETTERS A, 374, 4885-4889 (2010). (DOI: 10.1016/j.physleta.2010.10.004) (abstract)
Theory and molecular dynamics modeling of spall fracture in liquids, AY Kuksin and GE Norman and VV Pisarev and VV Stegailov and AV Yanilkin, PHYSICAL REVIEW B, 82, 174101 (2010). (DOI: 10.1103/PhysRevB.82.174101) (abstract)
Molecular Dynamics Simulations of Semicrystalline Polymers: Crystallization, Melting, and Reorganization, JU Sommer and CF Luo, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 48, 2222-2232 (2010). (DOI: 10.1002/polb.22104) (abstract)
Parallel molecular dynamics simulation for protein sequences on PC- cluster and server, M Butu and A Butu, JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS, 12, 2296-2300 (2010). (abstract)
Coarse-Grained Molecular Dynamics Simulations on Size Effect of Glassy Polyethylene Particles, JH Zhao and S Nagao and ZL Zhang and H Kristiansen, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 10, 7340-7342 (2010). (DOI: 10.1166/jnn.2010.2922) (abstract)
Thermal boundary resistance from mode energy relaxation times: Case study of argon-like crystals by molecular dynamics, A Rajabpour and S Volz, JOURNAL OF APPLIED PHYSICS, 108, 094324 (2010). (DOI: 10.1063/1.3500526) (abstract)
Long-term dynamic stability of discrete dislocations in graphene at finite temperature, MP Ariza and M Ortiz and R Serrano, INTERNATIONAL JOURNAL OF FRACTURE, 166, 215-223 (2010). (DOI: 10.1007/s10704-010-9527-0) (abstract)
Buckling behavior of carbon nanotube-based intramolecular junctions under compression: Molecular dynamics simulation and finite element analysis, Z Kang and M Li and QQ Tang, COMPUTATIONAL MATERIALS SCIENCE, 50, 253-259 (2010). (DOI: 10.1016/j.commatsci.2010.08.011) (abstract)
Effects of pores on shear bands in metallic glasses: A molecular dynamics study, JT Wang and PD Hodgson and JD Zhang and WY Yan and CH Yang, COMPUTATIONAL MATERIALS SCIENCE, 50, 211-217 (2010). (DOI: 10.1016/j.commatsci.2010.08.001) (abstract)
Dislocation drag at the nanoscale, CR Weinberger, ACTA MATERIALIA, 58, 6535-6541 (2010). (DOI: 10.1016/j.actamat.2010.08.017) (abstract)
Evolution of structure and free volume in symmetric tilt grain boundaries during dislocation nucleation, GJ Tucker and MA Tschopp and DL McDowell, ACTA MATERIALIA, 58, 6464-6473 (2010). (DOI: 10.1016/j.actamat.2010.08.008) (abstract)
Optimizing load transfer in multiwall nanotubes through interwall coupling: Theory and simulation, EM Byrne and A Letertre and MA McCarthy and WA Curtin and Z Xia, ACTA MATERIALIA, 58, 6324-6333 (2010). (DOI: 10.1016/j.actamat.2010.07.054) (abstract)
Self-Assembly and Its Impact on Interfacial Charge Transfer in Carbon Nanotube/P3HT Solar Cells, M Bernardi and M Giulianini and JC Grossman, ACS NANO, 4, 6599-6606 (2010). (DOI: 10.1021/nn1018297) (abstract)
A topology preserving method for generating equilibrated polymer melts in computer simulations, G Subramanian, JOURNAL OF CHEMICAL PHYSICS, 133, 164902 (2010). (DOI: 10.1063/1.3493329) (abstract)
Heterogeneous nucleation of solid Al from the melt by Al3Ti: Molecular dynamics simulations, JS Wang and A Horsfield and PD Lee and P Brommer, PHYSICAL REVIEW B, 82, 144203 (2010). (DOI: 10.1103/PhysRevB.82.144203) (abstract)
1D-to-3D transition of phonon heat conduction in polyethylene using molecular dynamics simulations, A Henry and G Chen and SJ Plimpton and A Thompson, PHYSICAL REVIEW B, 82, 144308 (2010). (DOI: 10.1103/PhysRevB.82.144308) (abstract)
Transmission of stresses in static and sheared granular beds: The influence of particle size, shearing rate, layer thickness and sensor size, MK Langroudi and J Sun and S Sundaresan and GI Tardos, POWDER TECHNOLOGY, 203, 23-32 (2010). (DOI: 10.1016/j.powtec.2010.03.028) (abstract)
Grain boundary characterization and energetics of superalloys, MD Sangid and H Sehitoglu and HJ Maier and T Niendorf, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 527, 7115-7125 (2010). (DOI: 10.1016/j.msea.2010.07.062) (abstract)
Molecular Dynamics Simulation of Shock Wave Propagation through RDX Crystal Lattice, AA Selezenev and AY Aleynikov and NS Ganchuk and SN Ganchuk and PV Ermakov, JOURNAL OF ENERGETIC MATERIALS, 28, 78-91 (2010). (DOI: 10.1080/07370652.2010.505226) (abstract)
Size-dependent elastic properties of Au nanowires under bending and tension-Surfaces versus core nonlinearity, ZJ Wang and C Liu and ZG Li and TY Zhang, JOURNAL OF APPLIED PHYSICS, 108, 083506 (2010). (DOI: 10.1063/1.3493264) (abstract)
A two-temperature model of radiation damage in alpha-quartz, CL Phillips and RJ Magyar and PS Crozier, JOURNAL OF CHEMICAL PHYSICS, 133, 144711 (2010). (DOI: 10.1063/1.3481356) (abstract)
Many-body interactions and coarse-grained simulations of structure of nanoparticle-polymer melt mixtures, L Khounlavong and V Pryamitsyn and V Ganesan, JOURNAL OF CHEMICAL PHYSICS, 133, 144904 (2010). (DOI: 10.1063/1.3484940) (abstract)
On the hydration of the phosphocholine headgroup in aqueous solution, F Foglia and MJ Lawrence and CD Lorenz and SE McLain, JOURNAL OF CHEMICAL PHYSICS, 133, 145103 (2010). (DOI: 10.1063/1.3488998) (abstract)
Viscoplasticity and large-scale chain relaxation in glassy-polymeric strain hardening, RS Hoy and CS O'Hern, PHYSICAL REVIEW E, 82, 041803 (2010). (DOI: 10.1103/PhysRevE.82.041803) (abstract)
Understanding Dynamics in Binary Mixtures of Entangled cis-1,4-Polybutadiene Melts at the Level of Primitive Path Segments by Mapping Atomistic Simulation Data onto the Tube Model, C Baig and PS Stephanou and G Tsolou and VG Mavrantzas and M Kroger, MACROMOLECULES, 43, 8239-8250 (2010). (DOI: 10.1021/ma101211b) (abstract)
Surface segregation of bimetallic alloys in nanoscale confinement, M Hu and KP Giapis and JV Goicochea and D Poulikakos, APPLIED PHYSICS LETTERS, 97, 153107 (2010). (DOI: 10.1063/1.3500825) (abstract)
Modeling of Thermal Conductance at Transverse CNT-CNT Interfaces, V Varshney and SS Patnaik and AK Roy and BL Farmer, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 16223-16228 (2010). (DOI: 10.1021/jp104139x) (abstract)
Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite, TA Pascal and N Karasawa and WA Goddard, JOURNAL OF CHEMICAL PHYSICS, 133, 134114 (2010). (DOI: 10.1063/1.3456543) (abstract)
Clay Minerals Mediate Folding and Regioselective Interactions of RNA: A Large-Scale Atomistic Simulation Study, JB Swadling and PV Coveney and HC Greenwell, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 13750-13764 (2010). (DOI: 10.1021/ja104106y) (abstract)
A numerical test of stress correlations in fluctuating hydrodynamics, M Schindler, CHEMICAL PHYSICS, 375, 327-336 (2010). (DOI: 10.1016/j.chemphys.2010.05.008) (abstract)
Chemistries for Patterning Robust DNA MicroBarcodes Enable Multiplex Assays of Cytoplasm Proteins from Single Cancer Cells, YS Shin and H Ahmad and QH Shi and H Kim and TA Pascal and R Fan and WA Goddard and JR Heath, CHEMPHYSCHEM, 11, 3063-3069 (2010). (DOI: 10.1002/cphc.201000528) (abstract)
Cascade-driven mixing at metal oxide interfaces, SM Valone and BP Uberuaga and XY Liu and B Jeon and A Chaudhry and N Gronbech-Jensen, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 268, 3114-3116 (2010). (DOI: 10.1016/j.nimb.2010.05.066) (abstract)
Molecular Origin of Fast Water Transport in Carbon Nanotube Membranes: Superlubricity versus Curvature Dependent Friction, K Falk and F Sedlmeier and L Joly and RR Netz and L Bocquet, NANO LETTERS, 10, 4067-4073 (2010). (DOI: 10.1021/nl1021046) (abstract)
Energetics and structure of < 0 0 1 > tilt grain boundaries in SiC, M Wojdyr and S Khalil and Y Liu and I Szlufarska, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, 075009 (2010). (DOI: 10.1088/0965-0393/18/7/075009) (abstract)
Atomistic comparison of volume-dependent melt properties from four models of aluminum, CA Becker and MJ Kramer, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, 074001 (2010). (DOI: 10.1088/0965-0393/18/7/074001) (abstract)
Effects of vacancies on interwall spacings of multi-walled carbon nanotubes, MD Ma and JZ Liu and LF Wang and LM Shen and QS Zheng, JOURNAL OF ZHEJIANG UNIVERSITY-SCIENCE A, 11, 714-721 (2010). (DOI: 10.1631/jzus.A1000174) (abstract)
Thermo-mechanical behavior of nano aluminum particles with oxide layers during melting, P Puri and V Yang, JOURNAL OF NANOPARTICLE RESEARCH, 12, 2989-3002 (2010). (DOI: 10.1007/s11051-010-9889-2) (abstract)
Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton, C Knight and CM Maupin and S Izvekov and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 3223-3232 (2010). (DOI: 10.1021/ct1004438) (abstract)
A Graphics Processing Unit Implementation of Coulomb Interaction in Molecular Dynamics, PK Jha and R Sknepnek and GI Guerrero-Garcia and MO de la Cruz, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 3058-3065 (2010). (DOI: 10.1021/ct100365c) (abstract)
Dynamical properties of deeply undercooled and amorphous systems: Combined classical and ab initio molecular dynamics simulations approaches, N Jakse and A Pasturel, COMPUTATIONAL MATERIALS SCIENCE, 49, S272-S275 (2010). (DOI: 10.1016/j.commatsci.2010.03.022) (abstract)
Atomistic model of type-II twin boundary, A Ostapovets, COMPUTATIONAL MATERIALS SCIENCE, 49, 882-887 (2010). (DOI: 10.1016/j.commatsci.2010.06.041) (abstract)
Swelling of K+, Na+ and Ca2+-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation, L Tao and XF Tian and Z Yu and G Tao, CHINESE PHYSICS B, 19, 109101 (2010). (DOI: 10.1088/1674-1056/19/10/109101) (abstract)
Mechanisms of Guinier-Preston zone hardening in the athermal limit, CV Singh and DH Warner, ACTA MATERIALIA, 58, 5797-5805 (2010). (DOI: 10.1016/j.actamat.2010.06.055) (abstract)
Activated states for cross-slip at screw dislocation intersections in face-centered cubic nickel and copper via atomistic simulation, SI Rao and DM Dimiduk and JA El-Awady and TA Parthasarathy and MD Uchic and C Woodward, ACTA MATERIALIA, 58, 5547-5557 (2010). (DOI: 10.1016/j.actamat.2010.06.005) (abstract)
Polyelectrolyte Brushes: MD Simulation and SCF Theory, SZ He and H Merlitz and L Chen and JU Sommer and CX Wn, MACROMOLECULES, 43, 7845-7851 (2010). (DOI: 10.1021/ma101230v) (abstract)
A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols, AS Paluch and S Jayaraman and JK Shah and EJ Maginn, JOURNAL OF CHEMICAL PHYSICS, 133, 124504 (2010). (DOI: 10.1063/1.3478539) (abstract)
Tuning the thermal conductivity of graphene nanoribbons by edge passivation and isotope engineering: A molecular dynamics study, JN Hu and S Schiffli and A Vallabhaneni and XL Ruan and YP Chen, APPLIED PHYSICS LETTERS, 97, 133107 (2010). (DOI: 10.1063/1.3491267) (abstract)
Charge Ordering Induces a Smectic Phase in Oblate Ionic Liquid Crystals, GC Ganzenmuller and GN Patey, PHYSICAL REVIEW LETTERS, 105, 137801 (2010). (DOI: 10.1103/PhysRevLett.105.137801) (abstract)
Molecular Dynamics Simulations of CO2 at an Ionic Liquid Interface: Adsorption, Ordering, and Interfacial Crossing, ME Perez-Blanco and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 11827-11837 (2010). (DOI: 10.1021/jp103862v) (abstract)
Temperature and strain-rate dependent fracture strength of graphene, H Zhao and NR Aluru, JOURNAL OF APPLIED PHYSICS, 108, 064321 (2010). (DOI: 10.1063/1.3488620) (abstract)
Study of AFM-based nanometric cutting process using molecular dynamics, PZ Zhu and YZ Hu and TB Ma and H Wang, APPLIED SURFACE SCIENCE, 256, 7160-7165 (2010). (DOI: 10.1016/j.apsusc.2010.05.044) (abstract)
The thermomutability of single-walled carbon nanotubes by constrained mechanical folding, CA Lin and HT Wang and W Yang, NANOTECHNOLOGY, 21, 365708 (2010). (DOI: 10.1088/0957-4484/21/36/365708) (abstract)
Sponge Behaviors of Functionalized Few-Walled Carbon Nanotubes, IY Jeon and JI Choi and SG Lee and HG Chae and SS Jang and S Kumar and JB Baek, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 14868-14875 (2010). (DOI: 10.1021/jp105918a) (abstract)
Molecular Origins of the Mechanical Behavior of Hybrid Glasses, MS Oliver and G Dubois and M Sherwood and DM Gage and RH Dauskardt, ADVANCED FUNCTIONAL MATERIALS, 20, 2884-2892 (2010). (DOI: 10.1002/adfm.201000558) (abstract)
Mechanical Fatigue of Hybrid Glasses, MS Oliver and RH Dauskardt, SMALL, 6, 1892-1896 (2010). (DOI: 10.1002/smll.201000667) (abstract)
Molecular dynamics simulation of self-assembly structure for AOK based reverse micelle in supercritical CO2, B Wu and XN Yang and ZQ Xu and ZJ Xu, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 367, 148-154 (2010). (DOI: 10.1016/j.colsurfa.2010.07.004) (abstract)
Janssen effect and the stability of quasi-two-dimensional sandpiles, F Ebrahimi and T Azizpour and H Maleki, PHYSICAL REVIEW E, 82, 031302 (2010). (DOI: 10.1103/PhysRevE.82.031302) (abstract)
Splaying of Aliphatic Tails Plays a Central Role in Barrier Crossing During Liposome Fusion, D Mirjanian and AN Dickey and JH Hoh and TB Woolf and MJ Stevens, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 11061-11068 (2010). (DOI: 10.1021/jp1055182) (abstract)
Molecular dynamics simulation of copper bicrystal response to shear loading, AI Dmitriev and AY Nikonov and SG Psakhie, TECHNICAL PHYSICS LETTERS, 36, 786-788 (2010). (DOI: 10.1134/S1063785010090038) (abstract)
Surface structures of oligoglycines: A molecular dynamics simulation, OA Gus'kova and PG Khalatur and AR Khokhlov and AA Chinarev and SV Tsygankova and NV Bovin, RUSSIAN JOURNAL OF BIOORGANIC CHEMISTRY, 36, 574-580 (2010). (DOI: 10.1134/S1068162010050043) (abstract)
Large-Scale Density Functional Theory Investigation of Failure Modes in ZnO Nanowires, R Agrawal and JT Paci and HD Espinosa, NANO LETTERS, 10, 3432-3438 (2010). (DOI: 10.1021/nl1014926) (abstract)
Computing free energies of protein conformations from explicit solvent simulations, PI Zhuravlev and S Wu and DA Potoyan and M Rubinstein and GA Papoian, METHODS, 52, 115-121 (2010). (DOI: 10.1016/j.ymeth.2010.05.003) (abstract)
Grain boundary sliding in irradiated stressed Fe-Ni bicrystals: a molecular dynamics study, E Beamish and C Campana and TK Woo, JOURNAL OF PHYSICS-CONDENSED MATTER, 22, 345006 (2010). (DOI: 10.1088/0953-8984/22/34/345006) (abstract)
Ab initio interionic potentials for UN by multiple lattice inversion, PH Chen and XL Wang and XC Lai and G Li and BY Ao and Y Long, JOURNAL OF NUCLEAR MATERIALS, 404, 6-8 (2010). (DOI: 10.1016/j.jnucmat.2010.06.017) (abstract)
GPU-accelerated molecular modeling coming of age, JE Stone and DJ Hardy and IS Ufimtsev and K Schulten, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 29, 116-125 (2010). (DOI: 10.1016/j.jmgm.2010.06.010) (abstract)
Molecular Dynamics Simulation of Mechanical Properties of Single- Crystal Bismuth Telluride Nanowire, Y Tong and FJ Yi and LS Liu and QJ Zhang, JOURNAL OF ELECTRONIC MATERIALS, 39, 1730-1734 (2010). (DOI: 10.1007/s11664-010-1204-6) (abstract)
A Nonequilibrium Molecular Dynamics Study of In-Plane Thermal Conductivity of Silicon Thin Films, TM Chang and CC Weng and MJ Huang, JOURNAL OF ELECTRONIC MATERIALS, 39, 1616-1620 (2010). (DOI: 10.1007/s11664-010-1263-8) (abstract)
ForceFit: A Code to Fit Classical Force Fields to Quantum Mechanical Potential Energy Surfaces, B Waldher and J Kuta and S Chen and N Henson and AE Clark, JOURNAL OF COMPUTATIONAL CHEMISTRY, 31, 2307-2316 (2010). (DOI: 10.1002/jcc.21523) (abstract)
Multiscale modeling of thermal conductivity of polymer/carbon nanocomposites, TC Clancy and SJV Frankland and JA Hinkley and TS Gates, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 49, 1555-1560 (2010). (DOI: 10.1016/j.ijthermalsci.2010.05.007) (abstract)
Coarse-graining atomistic dynamics of brittle fracture by finite element method, QA Deng and LL Xiong and YP Chen, INTERNATIONAL JOURNAL OF PLASTICITY, 26, 1402-1414 (2010). (DOI: 10.1016/j.ijplas.2010.04.007) (abstract)
Size and temperature effects on the fracture mechanisms of silicon nanowires: Molecular dynamics simulations, KW Kang and W Cai, INTERNATIONAL JOURNAL OF PLASTICITY, 26, 1387-1401 (2010). (DOI: 10.1016/j.ijplas.2010.02.001) (abstract)
ON THE SIMULATION OF UNIAXIAL, COMPRESSIVE BEHAVIOR OF AMORPHOUS, GLASSY POLYMERS WITH MOLECULAR DYNAMICS, DK Mahajan and S Basu, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 2, 515-541 (2010). (DOI: 10.1142/S1758825110000639) (abstract)
Energetics and Vibronics Analyses of the Enzymatic Coupled Electron- Proton Transfer From NfsA Nitroreductase to Trinitrotoluene, K Salazar- Salinas and JM Seminario, IEEE TRANSACTIONS ON NANOTECHNOLOGY, 9, 543-553 (2010). (DOI: 10.1109/TNANO.2010.2058814) (abstract)
Lattice Green's function for crystals containing a planar interface, M Ghazisaeidi and DR Trinkle, PHYSICAL REVIEW B, 82, 064115 (2010). (DOI: 10.1103/PhysRevB.82.064115) (abstract)
Molecular dynamics simulation of O-2 sticking on Pt(111) using the ab initio based ReaxFF reactive force field, P Valentini and TE Schwartzentruber and I Cozmuta, JOURNAL OF CHEMICAL PHYSICS, 133, 084703 (2010). (DOI: 10.1063/1.3469810) (abstract)
Quantum chemistry and molecular dynamics studies of the entropic elasticity of localized molecular kinks in polyisoprene chains, DE Hanson and RL Martin, JOURNAL OF CHEMICAL PHYSICS, 133, 084903 (2010). (DOI: 10.1063/1.3475522) (abstract)
Amorphous Precursors in the Nucleation of Clathrate Hydrates, LC Jacobson and W Hujo and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 11806-11811 (2010). (DOI: 10.1021/ja1051445) (abstract)
Loading path effect on the mechanical behaviour and fivefold twinning of copper nanowires, S Jiang and HW Zhang and YG Zheng and Z Chen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 43, 335402 (2010). (DOI: 10.1088/0022-3727/43/33/335402) (abstract)
Brownian Dynamics Simulations on Self-Assembly Behavior of H-Shaped Copolymers and Terpolymers., O Moultos and LN Gergidis and C Vlahos, MACROMOLECULES, 43, 6903-6911 (2010). (DOI: 10.1021/ma101138w) (abstract)
Rotation-dependent epitaxial relations between graphene and the Si- terminated SiC substrate, V Sorkin and YW Zhang, PHYSICAL REVIEW B, 82, 085434 (2010). (DOI: 10.1103/PhysRevB.82.085434) (abstract)
Carbon nanotube initiated formation of carbon nanoscrolls, Z Zhang and T Li, APPLIED PHYSICS LETTERS, 97, 081909 (2010). (DOI: 10.1063/1.3479050) (abstract)
Molecular Dynamics of Ion Hydration in the Presence of Small Carboxylated Molecules and Implications for Calcification, LM Hamm and AF Wallace and PM Dove, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 10488-10495 (2010). (DOI: 10.1021/jp9108893) (abstract)
Molecular dynamic simulations of nanoindentation in aluminum thin film on silicon substrate, P Peng and GL Liao and TL Shi and ZR Tang and Y Gao, APPLIED SURFACE SCIENCE, 256, 6284-6290 (2010). (DOI: 10.1016/j.apsusc.2010.04.005) (abstract)
Numerical study of stress tensors in Poiseuille flow of suspensions, A Chatterjee and DR Heine, PHYSICAL REVIEW E, 82, 021401 (2010). (DOI: 10.1103/PhysRevE.82.021401) (abstract)
Design of polymer nanocomposites in solution by polymer functionalization, JA Anderson and R Sknepnek and A Travesset, PHYSICAL REVIEW E, 82, 021803 (2010). (DOI: 10.1103/PhysRevE.82.021803) (abstract)
Electrolyte solution transport in electropolar nanotubes, JB Zhao and PJ Culligan and Y Qiao and QL Zhou and YB Li and M Tak and T Park and X Chen, JOURNAL OF PHYSICS-CONDENSED MATTER, 22, 315301 (2010). (DOI: 10.1088/0953-8984/22/31/315301) (abstract)
Effect of the stress field of an edge dislocation on carbon diffusion in alpha-iron: Coupling molecular statics and atomistic kinetic Monte Carlo, RGA Veiga and M Perez and CS Becquart and C Domain and S Garruchet, PHYSICAL REVIEW B, 82, 054103 (2010). (DOI: 10.1103/PhysRevB.82.054103) (abstract)
Minimal Energy Packings and Collapse of Sticky Tangent Hard-Sphere Polymers, RS Hoy and CS O'Hern, PHYSICAL REVIEW LETTERS, 105, 068001 (2010). (DOI: 10.1103/PhysRevLett.105.068001) (abstract)
Stress Relaxation in Entangled Polymer Melts, JX Hou and C Svaneborg and R Everaers and GS Grest, PHYSICAL REVIEW LETTERS, 105, 068301 (2010). (DOI: 10.1103/PhysRevLett.105.068301) (abstract)
Adhesion of Nanoparticles, JMY Carrillo and E Raphael and AV Dobrynin, LANGMUIR, 26, 12973-12979 (2010). (DOI: 10.1021/la101977c) (abstract)
Influence of plastic deformation on fracture of an aluminum single crystal under shock-wave loading, PA Zhilyaev and AY Kuksin and VV Stegailov and AV Yanilkin, PHYSICS OF THE SOLID STATE, 52, 1619-1624 (2010). (DOI: 10.1134/S1063783410080093) (abstract)
Molecular dynamics study of mechanical properties of bismuth telluride nanofilm, Y Tong and FJ Yi and LS Liu and PC Zhai and QJ Zhang, PHYSICA B-CONDENSED MATTER, 405, 3190-3194 (2010). (DOI: 10.1016/j.physb.2010.04.038) (abstract)
Asymmetry in structural and thermo-mechanical behavior of intermetallic NiAl nanowire under tensile/compressive loading: A molecular dynamics study, VK Sutrakar and DR Mahapatra, INTERMETALLICS, 18, 1565-1571 (2010). (DOI: 10.1016/j.intermet.2010.04.009) (abstract)
A kinetic model of fracture of simple liquids, AY Kuksin and GE Norman and VV Pisarev and VV Stegailov and AV Yanilkin, HIGH TEMPERATURE, 48, 511-517 (2010). (DOI: 10.1134/S0018151X10040085) (abstract)
Atomistic study of deposition process of Al thin film on Cu substrate, YZ Cao and JJ Zhang and T Sun and YD Yan and FL Yu, APPLIED SURFACE SCIENCE, 256, 5993-5997 (2010). (DOI: 10.1016/j.apsusc.2010.03.107) (abstract)
A general inelastic internal state variable model for amorphous glassy polymers, JL Bouvard and DK Ward and D Hossain and EB Marin and DJ Bammann and MF Horstemeyer, ACTA MECHANICA, 213, 71-96 (2010). (DOI: 10.1007/s00707-010-0349-y) (abstract)
Void initiation in fcc metals: Effect of loading orientation and nanocrystalline effects, EM Bringa and S Traiviratana and MA Meyers, ACTA MATERIALIA, 58, 4458-4477 (2010). (DOI: 10.1016/j.actamat.2010.04.043) (abstract)
Atomistic study of edge and screw < c plus a > dislocations in magnesium, T Nogaret and WA Curtin and JA Yasi and LG Hector and DR Trinkle, ACTA MATERIALIA, 58, 4332-4343 (2010). (DOI: 10.1016/j.actamat.2010.04.022) (abstract)
Spontaneous Curling of Graphene Sheets with Reconstructed Edges, VB Shenoy and CD Reddy and YW Zhang, ACS NANO, 4, 4840-4844 (2010). (DOI: 10.1021/nn100842k) (abstract)
Time Resolved Studies of Interfacial Reactions of Ozone with Pulmonary Phospholipid Surfactants Using Field Induced Droplet Ionization Mass Spectrometry, HI Kim and H Kim and YS Shin and LW Beegle and WA Goddard and JR Heath and I Kanik and JL Beauchamp, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 9496-9503 (2010). (DOI: 10.1021/jp102332g) (abstract)
Detailed Molecular Dynamics Simulations of a Model NaPSS in Water, JMY Carrillo and AV Dobrynin, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 9391-9399 (2010). (DOI: 10.1021/jp101978k) (abstract)
Molecular simulation of nanoparticle diffusion at fluid interfaces, DL Cheung, CHEMICAL PHYSICS LETTERS, 495, 55-59 (2010). (DOI: 10.1016/j.cplett.2010.06.074) (abstract)
Anisotropic atomic motion at undercooled crystal/melt interfaces, WL Chan and RS Averback and Y Ashkenazy, PHYSICAL REVIEW B, 82, 020201 (2010). (DOI: 10.1103/PhysRevB.82.020201) (abstract)
Molecular Dynamics Study of the Behavior of Selected Nanoscale Building Blocks in a Gel-Phase Lipid Bilayer, PS Redmill and C McCabe, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 9165-9172 (2010). (DOI: 10.1021/jp1039942) (abstract)
Water filling of hydrophilic nanopores, E de la Llave and V Molinero and DA Scherlis, JOURNAL OF CHEMICAL PHYSICS, 133, 034513 (2010). (DOI: 10.1063/1.3462964) (abstract)
Island shape controls magic-size effect for heteroepitaxial diffusion, HH Wu and AW Signor and DR Trinkle, JOURNAL OF APPLIED PHYSICS, 108, 023521 (2010). (DOI: 10.1063/1.3455848) (abstract)
Shear rheology of extended nanoparticles, MK Petersen and JMD Lane and GS Grest, PHYSICAL REVIEW E, 82, 010201 (2010). (DOI: 10.1103/PhysRevE.82.010201) (abstract)
Boundary Conditions at the Liquid-Liquid Interface in the Presence of Surfactants, YX Hu and XR Zhang and WC Wang, LANGMUIR, 26, 10693-10702 (2010). (DOI: 10.1021/la101025h) (abstract)
A molecular simulation analysis of producing monatomic carbon chains by stretching ultranarrow graphene nanoribbons, ZA Qi and FP Zhao and XZ Zhou and ZH Sun and HS Park and HA Wu, NANOTECHNOLOGY, 21, 265702 (2010). (DOI: 10.1088/0957-4484/21/26/265702) (abstract)
In silico assembly and nanomechanical characterization of carbon nanotube buckypaper, SW Cranford and MJ Buehler, NANOTECHNOLOGY, 21, 265706 (2010). (DOI: 10.1088/0957-4484/21/26/265706) (abstract)
Molecular dynamics simulation on plasticity deformation mechanism and failure near void for magnesium alloy, XG Zeng and SS Xu and HY Chen and JL Li, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 20, S519-S522 (2010). (abstract)
A molecular dynamics simulation of (110) surface premelting in Ni, H Song and SJ Fensin and M Asta and JJ Hoyt, SCRIPTA MATERIALIA, 63, 128-131 (2010). (DOI: 10.1016/j.scriptamat.2010.03.032) (abstract)
Plastic deformation under high-rate loading: The multiscale approach, VS Krasnikov and AY Kuksin and AE Mayer and AV Yanilkin, PHYSICS OF THE SOLID STATE, 52, 1386-1396 (2010). (DOI: 10.1134/S1063783410070115) (abstract)
Interaction of dislocations with incoherent interfaces in nanoscale FCC-BCC metallic bi-layers, S Shao and SN Medyanik, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, 055010 (2010). (DOI: 10.1088/0965-0393/18/5/055010) (abstract)
Structure, mechanical and thermodynamic stability of vacancy clusters in Cu, Q Peng and X Zhang and G Lu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, 055009 (2010). (DOI: 10.1088/0965-0393/18/5/055009) (abstract)
Simulations of tensile failure in glassy polymers: effect of cross-link density, M Panico and S Narayanan and LC Brinson, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, 055005 (2010). (DOI: 10.1088/0965-0393/18/5/055005) (abstract)
Anisotropic Plasticity and Chain Orientation in Polymer Glasses, T Ge and MO Robbins, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 48, 1473-1482 (2010). (DOI: 10.1002/polb.22015) (abstract)
Atomistic Simulations of Structure of Solvated Sulfonated Poly(ether ether ketone) Membranes and Their Comparisons to Nafion: II. Structure and Transport Properties of Water, Hydronium Ions, and Methanol, CV Mahajan and V Ganesan, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 8367-8373 (2010). (DOI: 10.1021/jp1040794) (abstract)
Atomistic Simulations of Structure of Solvated Sulfonated Poly(ether ether ketone) Membranes and Their Comparisons to Nafion: I. Nanophase Segregation and Hydrophilic Domains, CV Mahajan and V Ganesan, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 8357-8366 (2010). (DOI: 10.1021/jp104078h) (abstract)
First-Principles Based Approaches to Nano-Mechanical and Biomimetic Characterization of Polymer-Based Hydrogel Networks for Cartilage Scaffold-Supported Therapies, A Jaramillo-Botero and M Blanco and YY Li and G McGuinness and WA Goddard, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 7, 1238-1256 (2010). (DOI: 10.1166/jctn.2010.1477) (abstract)
An investigation of the phonon properties of silicon nanowires, MJ Huang and CC Weng and TM Chang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 49, 1095-1102 (2010). (DOI: 10.1016/j.ijthermalsci.2010.02.002) (abstract)
Molecular dynamics investigation on the atomic-scale indentation and friction behaviors between diamond tips and copper substrate, B Shen and FH Sun, DIAMOND AND RELATED MATERIALS, 19, 723-728 (2010). (DOI: 10.1016/j.diamond.2010.01.034) (abstract)
Cluster dynamics method for simulation of dynamic processes of continuum mechanics, IA Davydov and VN Piskunov and RA Veselov and BL Voronin and DA Demin and AM Petrov and NV Nevmerzhitskiy and VN Sofronov, COMPUTATIONAL MATERIALS SCIENCE, 49, S32-S36 (2010). (DOI: 10.1016/j.commatsci.2010.02.043) (abstract)
lConstruction of metallic nanocrystalline samples by molecular dynamics simulation, W Ma and WJ Zhu and YL Zhang and KG Chen and XL Deng and FQ Jing, ACTA PHYSICA SINICA, 59, 4781-4787 (2010). (DOI: 10.7498/aps.59.4781) (abstract)
Geometry Controls Conformation of Graphene Sheets: Membranes, Ribbons, and Scrolls, ZP Xu and MJ Buehler, ACS NANO, 4, 3869-3876 (2010). (DOI: 10.1021/nn100575k) (abstract)
Inverse martensitic transformation in Zr nanowires, SZ Li and XD Ding and J Li and XB Ren and J Sun and E Ma and T Lookman, PHYSICAL REVIEW B, 81, 245433 (2010). (DOI: 10.1103/PhysRevB.81.245433) (abstract)
Ice crystallization in water's "no-man's land", EB Moore and V Molineroa, JOURNAL OF CHEMICAL PHYSICS, 132, 244504 (2010). (DOI: 10.1063/1.3451112) (abstract)
Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations, ST Lin and PK Maiti and WA Goddard, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 8191-8198 (2010). (DOI: 10.1021/jp103120q) (abstract)
Designed AB Copolymers as Efficient Stabilizers of Colloidal Particles, OE Perelstein and VA Ivanov and M Moller and II Potemkin, MACROMOLECULES, 43, 5442-5449 (2010). (DOI: 10.1021/ma100585g) (abstract)
Correlation between Dynamic Heterogeneity and Local Structure in a Room-Temperature Ionic Liquid: A Molecular Dynamics Study of bmimPF6, SS Sarangi and W Zhao and F Muller-Plathe and S Balasubramanian, CHEMPHYSCHEM, 11, 2001-2010 (2010). (DOI: 10.1002/cphc.201000111) (abstract)
Precursor Film in Dynamic Wetting, Electrowetting, and Electro-Elasto- Capillarity, QZ Yuan and YP Zhao, PHYSICAL REVIEW LETTERS, 104, 246101 (2010). (DOI: 10.1103/PhysRevLett.104.246101) (abstract)
A Many-Body Dissipative Particle Dynamics Study of Spontaneous Capillary Imbibition and Drainage, C Chen and CN Gao and L Zhuang and XF Li and PC Wu and JF Dong and JT Lu, LANGMUIR, 26, 9533-9538 (2010). (DOI: 10.1021/la100105f) (abstract)
Adsorption and diffusion of argon confined in ordered and disordered microporous carbons, JD Moore and JC Palmer and YC Liu and TJ Roussel and JK Brennan and KE Gubbins, APPLIED SURFACE SCIENCE, 256, 5131-5136 (2010). (DOI: 10.1016/j.apsusc.2009.12.071) (abstract)
Spontaneous Asymmetry of Coated Spherical Nanoparticles in Solution and at Liquid-Vapor Interfaces, JMD Lane and GS Grest, PHYSICAL REVIEW LETTERS, 104, 235501 (2010). (DOI: 10.1103/PhysRevLett.104.235501) (abstract)
Capillary force induced structural deformation in liquid infiltrated elastic circular tubes, Y Yang and YF Gao and DY Sun and M Asta and JJ Hoyt, PHYSICAL REVIEW B, 81, 241407 (2010). (DOI: 10.1103/PhysRevB.81.241407) (abstract)
Molecular dynamics study of the ordering of carbon in highly supersaturated alpha-Fe, CW Sinclair and M Perez and RGA Veiga and A Weck, PHYSICAL REVIEW B, 81, 224204 (2010). (DOI: 10.1103/PhysRevB.81.224204) (abstract)
Electron-ion coupling effects on simulations of radiation damage in pyrochlore waste forms, AE Ismail and JA Greathouse and PS Crozier and SM Foiles, JOURNAL OF PHYSICS-CONDENSED MATTER, 22, 225405 (2010). (DOI: 10.1088/0953-8984/22/22/225405) (abstract)
Compressive pseudoelastic behavior in copper nanowires, S Lee and B Lee and M Cho, PHYSICAL REVIEW B, 81, 224103 (2010). (DOI: 10.1103/PhysRevB.81.224103) (abstract)
Effective Elasticity of a Flexible Filament Bound to a Deformable Cylindrical Surface, A Saric and JC Pamies and A Cacciuto, PHYSICAL REVIEW LETTERS, 104, 226101 (2010). (DOI: 10.1103/PhysRevLett.104.226101) (abstract)
Liquid-Vapor Oscillations of Water Nanoconfined between Hydrophobic Disks: Thermodynamics and Kinetics, LM Xu and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 7320-7328 (2010). (DOI: 10.1021/jp102443m) (abstract)
A Methane-Water Model for Coarse-Grained Simulations of Solutions and Clathrate Hydrates, LC Jacobson and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 7302-7311 (2010). (DOI: 10.1021/jp1013576) (abstract)
Reactive forcefield for simulating gold surfaces and nanoparticles, JA Keith and D Fantauzzi and T Jacob and ACT van Duin, PHYSICAL REVIEW B, 81, 235404 (2010). (DOI: 10.1103/PhysRevB.81.235404) (abstract)
Unsteady Shear of Dense Assemblies of Cohesive Granular Materials under Constant Volume Conditions, LR Aarons and J Sun and S Sundaresan, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 49, 5153-5165 (2010). (DOI: 10.1021/ie901187w) (abstract)
Electron-beam-assisted superplastic shaping of nanoscale amorphous silica, K Zheng and CC Wang and YQ Cheng and YH Yue and XD Han and Z Zhang and ZW Shan and SX Mao and MM Ye and YD Yin and E Ma, NATURE COMMUNICATIONS, 1, 24 (2010). (DOI: 10.1038/ncomms1021) (abstract)
Carbon nanotube-textured sand for controlling bioavailability of contaminated sediments, XM Ma and D Anand and XF Zhang and M Tsige and S Talapatra, NANO RESEARCH, 3, 412-422 (2010). (DOI: 10.1007/s12274-010-1046-9) (abstract)
Cones, Pringles, and Grain Boundary Landscapes in Graphene Topology, YY Liu and BI Yakobson, NANO LETTERS, 10, 2178-2183 (2010). (DOI: 10.1021/nl100988r) (abstract)
Energetics of Pb heterostructures formation on the Cu (111) in the early stage of the deposition process, EK Lee and H Choi and SG Lee and YC Chung, JOURNAL OF APPLIED PHYSICS, 107, 114315 (2010). (DOI: 10.1063/1.3445263) (abstract)
Plasticity and dynamical heterogeneity in driven glassy materials, M Tsamados, EUROPEAN PHYSICAL JOURNAL E, 32, 165-181 (2010). (DOI: 10.1140/epje/i2010-10609-0) (abstract)
On the atomistic mechanisms of grain boundary migration in 001 twist boundaries: Molecular dynamics simulations, XN Yan and H Zhang, COMPUTATIONAL MATERIALS SCIENCE, 48, 773-782 (2010). (DOI: 10.1016/j.commatsci.2010.03.029) (abstract)
Molecular dynamics investigation of MgO-CaO-SiO2 liquids: Influence of pressure and composition on density and transport properties, LQ Zhang and JA Van Orman and DJ Lacks, CHEMICAL GEOLOGY, 275, 50-57 (2010). (DOI: 10.1016/j.chemgeo.2010.04.012) (abstract)
Investigation on sintering mechanism of nanoscale tungsten powder based on atomistic simulation, A Moitra and S Kim and SG Kim and SJ Park and RM German and MF Horstemeyer, ACTA MATERIALIA, 58, 3939-3951 (2010). (DOI: 10.1016/j.actamat.2010.03.033) (abstract)
Nanoscale Metal-Metal Contact Physics from Molecular Dynamics: The Strongest Contact Size, H Kim and A Strachan, PHYSICAL REVIEW LETTERS, 104, 215504 (2010). (DOI: 10.1103/PhysRevLett.104.215504) (abstract)
Zwitterionic Lipid Assemblies: Molecular Dynamics Studies of Monolayers, Bilayers, and Vesicles Using a New Coarse Grain Force Field, W Shinoda and R DeVane and ML Klein, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 6836-6849 (2010). (DOI: 10.1021/jp9107206) (abstract)
Molecular Simulation of Polyelectrolye Conformational Dynamics under an AC Electric Field, HJ Liu and YX Zhu and E Maginn, MACROMOLECULES, 43, 4805-4813 (2010). (DOI: 10.1021/ma100354f) (abstract)
Stress-Temperature Scaling for Steady-State Flow in Metallic Glasses, PF Guan and MW Chen and T Egami, PHYSICAL REVIEW LETTERS, 104, 205701 (2010). (DOI: 10.1103/PhysRevLett.104.205701) (abstract)
Role of Cation Symmetry in Intermolecular Structure and Dynamics of Room Temperature Ionic Liquids: Simulation Studies, SG Raju and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 6455-6463 (2010). (DOI: 10.1021/jp9120673) (abstract)
Coarse-Grained Potential Models for Phenyl-Based Molecules: II. Application to Fullerenes, CC Chiu and R DeVane and ML Klein and W Shinoda and PB Moore and SO Nielsen, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 6394-6400 (2010). (DOI: 10.1021/jp9117375) (abstract)
Coarse-Grained Potential Models for Phenyl-Based Molecules: I. Parametrization Using Experimental Data, R DeVane and ML Klein and CC Chiu and SO Nielsen and W Shinoda and PB Moore, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 6386-6393 (2010). (DOI: 10.1021/jp9117369) (abstract)
Coarse-Grained Molecular Dynamics Simulations of DNA Condensation by Block Copolymer and Formation of Core-Corona Structures, J Ziebarth and YM Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 6225-6232 (2010). (DOI: 10.1021/jp908327q) (abstract)
Dynamics of impinging nanoscale jets, G Balasubramanian and IK Puri and SA Ragab, CHEMICAL PHYSICS LETTERS, 491, 177-182 (2010). (DOI: 10.1016/j.cplett.2010.04.008) (abstract)
Eigenstress model for surface stress of solids, TY Zhang and ZJ Wang and WK Chan, PHYSICAL REVIEW B, 81, 195427 (2010). (DOI: 10.1103/PhysRevB.81.195427) (abstract)
Study of defects in Pd thin films on Au(100) using molecular dynamics, ZS Pereira and EZ da Silva, PHYSICAL REVIEW B, 81, 195417 (2010). (DOI: 10.1103/PhysRevB.81.195417) (abstract)
Nature of step-edge barriers for small organic molecules, JE Goose and EL First and P Clancy, PHYSICAL REVIEW B, 81, 205310 (2010). (DOI: 10.1103/PhysRevB.81.205310) (abstract)
Rotational relaxation times of individual compounds within simulations of molecular asphalt models, LQ Zhang and ML Greenfield, JOURNAL OF CHEMICAL PHYSICS, 132, 184502 (2010). (DOI: 10.1063/1.3416913) (abstract)
Static properties of polymer melts in two dimensions, H Meyer and JP Wittmer and T Kreer and A Johner and J Baschnagel, JOURNAL OF CHEMICAL PHYSICS, 132, 184904 (2010). (DOI: 10.1063/1.3429350) (abstract)
Effect of particle shape and charge on bulk rheology of nanoparticle suspensions, DR Heine and MK Petersen and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 132, 184509 (2010). (DOI: 10.1063/1.3419071) (abstract)
Development of a Transferable Reactive Force Field for Cobalt, MR LaBrosse and JK Johnson and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY A, 114, 5855-5861 (2010). (DOI: 10.1021/jp911867r) (abstract)
A direct method to calculate thermal conductivity and its application in solid HMX, Y Long and J Chen and YG Liu and FD Nie and JS Sun, JOURNAL OF PHYSICS-CONDENSED MATTER, 22, 185404 (2010). (DOI: 10.1088/0953-8984/22/18/185404) (abstract)
Coupled effects of size and uniaxial force on phase transitions in copper nanowires, JW Zhu and DN Shi and JJ Zhao and BL Wang, NANOTECHNOLOGY, 21, 185703 (2010). (DOI: 10.1088/0957-4484/21/18/185703) (abstract)
Mesoscale hydrodynamics via stochastic rotation dynamics: Comparison with Lennard-Jones fluid, MK Petersen and JB Lechman and SJ Plimpton and GS Grest and PJ in't Veld and PR Schunk, JOURNAL OF CHEMICAL PHYSICS, 132, 174106 (2010). (DOI: 10.1063/1.3419070) (abstract)
Deformation micromechanisms of collagen fibrils under uniaxial tension, Y Tang and R Ballarini and MJ Buehler and SJ Eppell, JOURNAL OF THE ROYAL SOCIETY INTERFACE, 7, 839-850 (2010). (DOI: 10.1098/rsif.2009.0390) (abstract)
Viscosities of the Mixtures of 1-Ethyl-3-Methylimidazolium Chloride with Water, Acetonitrile and Glucose: A Molecular Dynamics Simulation and Experimental Study, T Chen and M Chidambaram and ZP Liu and B Smit and AT Bell, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 5790-5794 (2010). (DOI: 10.1021/jp911372j) (abstract)
A Framework for End-to-End Simulation of High-performance Computing Systems, WE Denzel and JA Li and P Walker and YH Jin, SIMULATION- TRANSACTIONS OF THE SOCIETY FOR MODELING AND SIMULATION INTERNATIONAL, 86, 331-350 (2010). (DOI: 10.1177/0037549709340840) (abstract)
Tuning the thermal conductivity of polymers with mechanical strains, J Liu and RG Yang, PHYSICAL REVIEW B, 81, 174122 (2010). (DOI: 10.1103/PhysRevB.81.174122) (abstract)
High-Efficiency Mechanical Energy Storage and Retrieval Using Interfaces in Nanowires, SZ Li and XD Ding and J Li and XB Ren and J Sun and E Ma, NANO LETTERS, 10, 1774-1779 (2010). (DOI: 10.1021/nl100263p) (abstract)
Examining the Origins of the Hydration Force Between Lipid Bilayers Using All-Atom Simulations, AN Gentilcore and N Michaud-Agrawal and PS Crozier and MJ Stevens and TB Woolf, JOURNAL OF MEMBRANE BIOLOGY, 235, 1-15 (2010). (DOI: 10.1007/s00232-010-9249-2) (abstract)
Computational Screening of Biomolecular Adsorption and Self-Assembly on Nanoscale Surfaces, H Heinz, JOURNAL OF COMPUTATIONAL CHEMISTRY, 31, 1564-1568 (2010). (DOI: 10.1002/jcc.21421) (abstract)
A COMPONENT-BASED FRAMEWORK FOR SMOOTHED PARTICLE HYDRODYNAMICS SIMULATIONS OF REACTIVE FLUID FLOW IN POROUS MEDIA, B Palmer and V Gurumoorthi and A Tartakovsky and T Scheibe, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 24, 228-239 (2010). (DOI: 10.1177/1094342009358415) (abstract)
Molecular dynamics simulation of model room temperature ionic liquids with divalent anions, SG Raju and S Balasubramanian, INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 49, 721-726 (2010). (abstract)
Distribution and Diffusion of Water in Model Epoxy Molding Compound: Molecular Dynamics Simulation Approach, SG Lee and SS Jang and J Kim and G Kim, IEEE TRANSACTIONS ON ADVANCED PACKAGING, 33, 333-339 (2010). (DOI: 10.1109/TADVP.2009.2033570) (abstract)
Effects of Surface Orientation and Temperature on Tensile Deformation of Gold Nanowires, QF Liu and SP Shen, CMC-COMPUTERS MATERIALS & CONTINUA, 17, 59-75 (2010). (abstract)
Molecular dynamics simulation of collective behaviour of Xe in UO2, XF Tian and CS Long and ZH Zhu and T Gao, CHINESE PHYSICS B, 19, 057102 (2010). (DOI: 10.1088/1674-1056/19/5/057102) (abstract)
Effects of grain size and grain boundaries on defect production in nanocrystalline 3C-SiC, N Swaminathan and PJ Kamenski and D Morgan and I Szlufarska, ACTA MATERIALIA, 58, 2843-2853 (2010). (DOI: 10.1016/j.actamat.2010.01.009) (abstract)
Reconfigurable Assemblies of Shape-Changing Nanorods, TD Nguyen and SC Glotzer, ACS NANO, 4, 2585-2594 (2010). (DOI: 10.1021/nn901725b) (abstract)
Molecular dynamic simulation of fission fragment induced thermal spikes in UO2: Sputtering and bubble re-solution, M Huang and D Schwen and RS Averback, JOURNAL OF NUCLEAR MATERIALS, 399, 175-180 (2010). (DOI: 10.1016/j.jnucmat.2010.01.015) (abstract)
The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials, L Larini and LY Lu and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 132, 164107 (2010). (DOI: 10.1063/1.3394863) (abstract)
Recrystallization of picosecond laser-melted ZnO nanoparticles in a liquid: A molecular dynamics study, M Hu and D Poulikakos and CP Grigoropoulos and H Pan, JOURNAL OF CHEMICAL PHYSICS, 132, 164504 (2010). (DOI: 10.1063/1.3407438) (abstract)
Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system, AB de Oliveira and EB Neves and C Gavazzoni and JZ Paukowski and PA Netz and MC Barbosa, JOURNAL OF CHEMICAL PHYSICS, 132, 164505 (2010). (DOI: 10.1063/1.3386384) (abstract)
Reply to Comment on "Entangled Polymer Melts: Relation between Plateau Modulus and Stress Autocorrelation Function", WB Lee and J Halverson and K Kremer, MACROMOLECULES, 43, 3984-3985 (2010). (DOI: 10.1021/ma1004502) (abstract)
Main phase transition in lipid bilayers: Phase coexistence and line tension in a soft, solvent-free, coarse-grained model, M Homberg and M Muller, JOURNAL OF CHEMICAL PHYSICS, 132, 155104 (2010). (DOI: 10.1063/1.3369005) (abstract)
Heat capacities of both PMMA stereomers: Comparison between atomistic simulation and experimental data, A Soldera and N Metatla and A Beaudoin and S Said and Y Grohens, POLYMER, 51, 2106-2111 (2010). (DOI: 10.1016/j.polymer.2010.03.003) (abstract)
Anomalous heat conduction behavior in thin finite-size silicon nanowires, XM Yang and AC To and R Tian, NANOTECHNOLOGY, 21, 155704 (2010). (DOI: 10.1088/0957-4484/21/15/155704) (abstract)
Molecular dynamics simulation of thermal boundary conductance between carbon nanotubes and SiO2, ZY Ong and E Pop, PHYSICAL REVIEW B, 81, 155408 (2010). (DOI: 10.1103/PhysRevB.81.155408) (abstract)
Supported bimetallic Pt-Au nanoparticles: Structural features predicted by molecular dynamics simulations, BH Morrow and A Striolo, PHYSICAL REVIEW B, 81, 155437 (2010). (DOI: 10.1103/PhysRevB.81.155437) (abstract)
Effects of twin and surface facet on strain-rate sensitivity of gold nanowires at different temperatures, C Deng and F Sansoz, PHYSICAL REVIEW B, 81, 155430 (2010). (DOI: 10.1103/PhysRevB.81.155430) (abstract)
Superplasticity in intermetallic NiAl nanowires via atomistic simulations, VK Sutrakar and DR Mahapatra, MATERIALS LETTERS, 64, 879-881 (2010). (DOI: 10.1016/j.matlet.2010.01.050) (abstract)
Atom-by-atom simulations of chemical vapor deposition of nanoporous hydrogenated silicon nitride, J Houska and JE Klemberg-Sapieha and L Martinu, JOURNAL OF APPLIED PHYSICS, 107, 083501 (2010). (DOI: 10.1063/1.3371680) (abstract)
Atomistic modeling of beta-Sn surface energies and adatom diffusivity, MS Sellers and AJ Schultz and C Basaran and DA Kofke, APPLIED SURFACE SCIENCE, 256, 4402-4407 (2010). (DOI: 10.1016/j.apsusc.2010.02.038) (abstract)
Kinetics of Diblock Copolymer Micellization by Dissipative Particle Dynamics, ZL Li and EE Dormidontova, MACROMOLECULES, 43, 3521-3531 (2010). (DOI: 10.1021/ma902860j) (abstract)
Coupled Navier-Stokes-Molecular dynamics simulations using a multi- physics flow simulation framework, R Steijl and GN Barakos, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, 62, 1081-1106 (2010). (DOI: 10.1002/fld.2053) (abstract)
Self-Assembly of Star-Polymer-Attached Nanospheres for Polymer Nanocomposites, LS Cheng and DP Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 5732-5740 (2010). (DOI: 10.1021/jp908421q) (abstract)
Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride, ZP Liu and T Chen and A Bell and B Smit, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 4572-4582 (2010). (DOI: 10.1021/jp911337f) (abstract)
Compression-induced transformation of aldehydes into polyethers: A first-principles molecular dynamics study, NJ Mosey, JOURNAL OF CHEMICAL PHYSICS, 132, 134513 (2010). (DOI: 10.1063/1.3374410) (abstract)
Historical Perspective and Current Outlook for Molecular Dynamics As a Chemical Engineering Tool, EJ Maginn and JR Elliott, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 49, 3059-3078 (2010). (DOI: 10.1021/ie901898k) (abstract)
Molecular Modeling of Matter: Impact and Prospects in Engineering, KE Gubbins and JD Moore, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 49, 3026-3046 (2010). (DOI: 10.1021/ie901909c) (abstract)
Compressibility of Thin Film Lubricants Characterized Using Atomistic Simulation, A Martini and A Vadakkepatt, TRIBOLOGY LETTERS, 38, 33-38 (2010). (DOI: 10.1007/s11249-009-9568-6) (abstract)
Atomistic simulations of nanoindentation in the presence of vacancies, EK Njeim and DF Bahr, SCRIPTA MATERIALIA, 62, 598-601 (2010). (DOI: 10.1016/j.scriptamat.2010.01.006) (abstract)
beta-Sn grain-boundary structure and self-diffusivity via molecular dynamics simulations, MS Sellers and AJ Schultz and C Basaran and DA Kofke, PHYSICAL REVIEW B, 81, 134111 (2010). (DOI: 10.1103/PhysRevB.81.134111) (abstract)
Atomic transformation pathways from terahertz radiation generated by shock-induced phase transformations, EJ Reed, PHYSICAL REVIEW B, 81, 144123 (2010). (DOI: 10.1103/PhysRevB.81.144123) (abstract)
Coupling between chemical and dynamic heterogeneities in a multicomponent bulk metallic glass, T Fujita and PF Guan and HW Sheng and A Inoue and T Sakurai and MW Chen, PHYSICAL REVIEW B, 81, 140204 (2010). (DOI: 10.1103/PhysRevB.81.140204) (abstract)
Force-matched embedded-atom method potential for niobium, MR Fellinger and H Park and JW Wilkins, PHYSICAL REVIEW B, 81, 144119 (2010). (DOI: 10.1103/PhysRevB.81.144119) (abstract)
Nanotribology of water confined between hydrophilic alkylsilane self- assembled monolayers, CD Lorenz and M Chandross and JMD Lane and GS Grest, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, 034005 (2010). (DOI: 10.1088/0965-0393/18/3/034005) (abstract)
The crucial role of chemical detail for slip-boundary conditions: molecular dynamics simulations of linear oligomers between sliding aluminum surfaces, LT Kong and C Denniston and MH Muser, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, 034004 (2010). (DOI: 10.1088/0965-0393/18/3/034004) (abstract)
Effects of temperature and tilt angle on the grain boundary structure in silicon oxide: Molecular dynamics study, SJ Kim and JH Choi and SC Lee and C Park, METALS AND MATERIALS INTERNATIONAL, 16, 163-169 (2010). (DOI: 10.1007/s12540-010-0402-3) (abstract)
Dislocation-interface interaction in nanoscale fcc metallic bilayers, SA Shao and SN Medyanik, MECHANICS RESEARCH COMMUNICATIONS, 37, 315-319 (2010). (DOI: 10.1016/j.mechrescom.2010.03.007) (abstract)
Formation of parallel (111) twin boundaries in silicon growth from the melt explained by molecular dynamics simulations, J Pohl and M Muller and A Seidl and K Albe, JOURNAL OF CRYSTAL GROWTH, 312, 1411-1415 (2010). (DOI: 10.1016/j.jcrysgro.2009.09.043) (abstract)
Single and multi-step phase transformation in CuZr nanowire under compressive/tensile loading, VK Sutrakar and DR Mahapatra, INTERMETALLICS, 18, 679-687 (2010). (DOI: 10.1016/j.intermet.2009.11.006) (abstract)
Atomistic simulations of stress corrosion cracking, P Arnoux, CORROSION SCIENCE, 52, 1247-1257 (2010). (DOI: 10.1016/j.corsci.2009.12.024) (abstract)
Molecular dynamics study on thermo-mechanical properties of bismuth telluride bulk, Y Tong and FJ Yi and LS Liu and PC Zhai and QJ Zhang, COMPUTATIONAL MATERIALS SCIENCE, 48, 343-348 (2010). (DOI: 10.1016/j.commatsci.2010.01.019) (abstract)
Bioinspired nanoporous silicon provides great toughness at great deformability, AP Garcia and MJ Buehler, COMPUTATIONAL MATERIALS SCIENCE, 48, 303-309 (2010). (DOI: 10.1016/j.commatsci.2010.01.011) (abstract)
Multiscale Modeling of Crystalline Energetic Materials., OU Ojeda and T Cagin, CMC-COMPUTERS MATERIALS & CONTINUA, 16, 127-173 (2010). (abstract)
A Molecular Dynamics Study of Irradiation Induced Cascades in Iron Containing Hydrogen, E Hayward and C Deo, CMC-COMPUTERS MATERIALS & CONTINUA, 16, 101-116 (2010). (abstract)
Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics, JC Palmer and A Llobet and SH Yeon and JE Fischer and Y Shi and Y Gogotsi and KE Gubbins, CARBON, 48, 1116-1123 (2010). (DOI: 10.1016/j.carbon.2009.11.033) (abstract)
A closer look at the local responses of twin and grain boundaries in Cu to stress at the nanoscale with possible transition from the P-H to the inverse P-H relation, L Yue and H Zhang and DY Li, ACTA MATERIALIA, 58, 2677-2684 (2010). (DOI: 10.1016/j.actamat.2009.12.054) (abstract)
Plastic deformation of nanocrystalline aluminum at high temperatures and strain rate, AP Gerlich and L Yue and PF Mendez and H Zhang, ACTA MATERIALIA, 58, 2176-2185 (2010). (DOI: 10.1016/j.actamat.2009.12.003) (abstract)
Role of substrate commensurability on non-reactive wetting kinetics of liquid metals, M Benhassine and E Saiz and AP Tomsia and J De Coninck, ACTA MATERIALIA, 58, 2068-2078 (2010). (DOI: 10.1016/j.actamat.2009.11.049) (abstract)
Hydrogen Bond Networks in Graphene Oxide Composite Paper: Structure and Mechanical Properties, NV Medhekar and A Ramasubramaniam and RS Ruoff and VB Shenoy, ACS NANO, 4, 2300-2306 (2010). (DOI: 10.1021/nn901934u) (abstract)
The anisotropy of shock-induced melting of Pt observed in molecular dynamics simulations, ZL Liu and JH Yang and ZG Zhao and LC Cai and FQ Jing, PHYSICS LETTERS A, 374, 1579-1584 (2010). (DOI: 10.1016/j.physleta.2010.01.063) (abstract)
The anomalously high melting temperature of bilayer ice, N Kastelowitz and JC Johnston and V Molinero, JOURNAL OF CHEMICAL PHYSICS, 132, 124511 (2010). (DOI: 10.1063/1.3368793) (abstract)
Micellization behavior of coarse grained surfactant models, SA Sanders and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 132, 114902 (2010). (DOI: 10.1063/1.3358354) (abstract)
Liquid-vapor equilibria and interfacial properties of n-alkanes and perfluoroalkanes by molecular simulation, MA Amat and GC Rutledge, JOURNAL OF CHEMICAL PHYSICS, 132, 114704 (2010). (DOI: 10.1063/1.3356219) (abstract)
Mechanical properties of methyl functionalized graphene: a molecular dynamics study, QX Pei and YW Zhang and VB Shenoy, NANOTECHNOLOGY, 21, 115709 (2010). (DOI: 10.1088/0957-4484/21/11/115709) (abstract)
Effects of Structure, Temperature, and Strain Rate on Mechanical Properties of SiGe Nanotubes, X Liu and DP Cao and AP Yu, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 4309-4316 (2010). (DOI: 10.1021/jp910423k) (abstract)
Homogeneous dislocation nucleation in cyclotrimethylene trinitramine under shock loading, MJ Cawkwell and KJ Ramos and DE Hooks and TD Sewell, JOURNAL OF APPLIED PHYSICS, 107, 063512 (2010). (DOI: 10.1063/1.3305630) (abstract)
Cluster Formation by Charged Nanoparticles on a Surface in Aqueous Solution, D Zhang and P Gonzalez-Mozuelos and MO de la Cruz, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 3754-3762 (2010). (DOI: 10.1021/jp9085238) (abstract)
Effect of the Electrostatic Interactions on Stretching of Semiflexible and Biological Polyelectrolytes, JMY Carrillo and AV Dobrynin, MACROMOLECULES, 43, 2589-2604 (2010). (DOI: 10.1021/ma902304x) (abstract)
Atomistic and mesoscale simulation of polymer electrolyte membranes based on sulfonated poly(ether ether ketone), PV Komarov and IN Veselov and PP Chu and PG Khalatur and AR Khokhlov, CHEMICAL PHYSICS LETTERS, 487, 291-296 (2010). (DOI: 10.1016/j.cplett.2010.01.049) (abstract)
Structural disjoining potential for grain-boundary premelting and grain coalescence from molecular-dynamics simulations, SJ Fensin and D Olmsted and D Buta and M Asta and A Karma and JJ Hoyt, PHYSICAL REVIEW E, 81, 031601 (2010). (DOI: 10.1103/PhysRevE.81.031601) (abstract)
Analytical model and molecular dynamics simulations of the size dependence of flow stress in amorphous intermetallic nanowires at temperatures near the glass transition, YJ Wei and AF Bower and HJ Gao, PHYSICAL REVIEW B, 81, 125402 (2010). (DOI: 10.1103/PhysRevB.81.125402) (abstract)
Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations, G Kimminau and P Erhart and EM Bringa and B Remington and JS Wark, PHYSICAL REVIEW B, 81, 092102 (2010). (DOI: 10.1103/PhysRevB.81.092102) (abstract)
Efficient non-reflecting boundary condition constructed via optimization of damped layers, RE Jones and CJ Kimmer, PHYSICAL REVIEW B, 81, 094301 (2010). (DOI: 10.1103/PhysRevB.81.094301) (abstract)
A Molecular Simulation Probing of Structure and Interaction for Supramolecular Sodium Dodecyl Sulfate/Single-Wall Carbon Nanotube Assemblies, ZJ Xu and XN Yang and Z Yang, NANO LETTERS, 10, 985-991 (2010). (DOI: 10.1021/nl9041005) (abstract)
Dislocation detection algorithm for atomistic simulations, A Stukowski and K Albe, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, 025016 (2010). (DOI: 10.1088/0965-0393/18/2/025016) (abstract)
Investigations into the applicability of rubber elastic analogy to hardening in glassy polymers, DK Mahajan and S Basu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, 025001 (2010). (DOI: 10.1088/0965-0393/18/2/025001) (abstract)
A slip model for micro/nano gas flows induced by body forces, QD To and C Bercegeay and G Lauriat and C Leonard and G Bonnet, MICROFLUIDICS AND NANOFLUIDICS, 8, 417-422 (2010). (DOI: 10.1007/s10404-009-0532-4) (abstract)
Plastic deformation in bi-metal multilayer nanowires, F Ma and ZX Song and YH Li and KW Xu, MICROELECTRONIC ENGINEERING, 87, 426-429 (2010). (DOI: 10.1016/j.mee.2009.06.010) (abstract)
A single degree of freedom 'lollipop' model for carbon nanotube bundle formation, S Cranford and HM Yao and C Ortiz and MJ Buehler, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 58, 409-427 (2010). (DOI: 10.1016/j.jmps.2009.11.002) (abstract)
Elastic Behavior of Spherical Nanodroplets in Head-on Collisions, S Kim, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 56, 969-972 (2010). (DOI: 10.3938/jkps.56.969) (abstract)
Thermomechanical properties dependence on chain length in bulk polyethylene: Coarse-grained molecular dynamics simulations, JH Zhao and S Nagao and ZL Zhang, JOURNAL OF MATERIALS RESEARCH, 25, 537-544 (2010). (DOI: 10.1557/JMR.2010.0061) (abstract)
Plastic deformation of nanocrystalline copper-antimony alloys, RK Rajgarhia and DE Spearot and A Saxena, JOURNAL OF MATERIALS RESEARCH, 25, 411-421 (2010). (DOI: 10.1557/JMR.2010.0072) (abstract)
Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics, A Liwo and S Oldziej and C Czaplewski and DS Kleinerman and P Blood and HA Scheraga, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 890-909 (2010). (DOI: 10.1021/ct9004068) (abstract)
Formation of Interconnected Aggregates in Aqueous Dicationic Ionic Liquid Solutions, BL Bhargava and ML Klein, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 873-879 (2010). (DOI: 10.1021/ct900674t) (abstract)
Dynamic fracture kinetics, influence of temperature and microstructure in the atomistic model of aluminum, A Kuksin and G Norman and V Stegailov and A Yanilkin and P Zhilyaev, INTERNATIONAL JOURNAL OF FRACTURE, 162, 127-136 (2010). (DOI: 10.1007/s10704-009-9424-6) (abstract)
NANOSCALE VOID GROWTH IN MAGNESIUM: A MOLECULAR DYNAMICS STUDY, S Groh and EB Marin and MF Horstemeyer, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 2, 191-205 (2010). (DOI: 10.1142/S1758825110000421) (abstract)
MD simulations of molybdenum disulphide (MoS2): Force-field parameterization and thermal transport behavior, V Varshney and SS Patnaik and C Muratore and AK Roy and AA Voevodin and BL Farmer, COMPUTATIONAL MATERIALS SCIENCE, 48, 101-108 (2010). (DOI: 10.1016/j.commatsci.2009.12.009) (abstract)
Molecular Dynamics Simulations of Thermal Properties of Solid Uranium Dioxide, JK Li and XF Tian, CHINESE PHYSICS LETTERS, 27, 036501 (2010). (DOI: 10.1088/0256-307X/27/3/036501) (abstract)
A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene, QX Pei and YW Zhang and VB Shenoy, CARBON, 48, 898-904 (2010). (DOI: 10.1016/j.carbon.2009.11.014) (abstract)
Towards the design of new and improved drilling fluid additives using molecular dynamics simulations, RL Anderson and HC Greenwell and JL Suter and RM Jarvis and PV Coveney, ANAIS DA ACADEMIA BRASILEIRA DE CIENCIAS, 82, 43-60 (2010). (DOI: 10.1590/S0001-37652010000100005) (abstract)
Interfacial Reactions of Ozone with Surfactant Protein B in a Model Lung Surfactant System, HI Kim and HJ Kim and YS Shin and LW Beegle and SS Jang and EL Neidholdt and WA Goddard and JR Heath and I Kanik and JL Beauchamp, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 2254-2263 (2010). (DOI: 10.1021/ja908477w) (abstract)
Temperature control in molecular dynamic simulations of non-equilibrium processes, D Toton and CD Lorenz and N Rompotis and N Martsinovich and L Kantorovich, JOURNAL OF PHYSICS-CONDENSED MATTER, 22, 074205 (2010). (DOI: 10.1088/0953-8984/22/7/074205) (abstract)
Cleavage Energy of Alkylammonium-Modified Montmorillonite and Relation to Exfoliation in Nanocomposites: Influence of Cation Density, Head Group Structure, and Chain Length, YT Fu and H Heinz, CHEMISTRY OF MATERIALS, 22, 1595-1605 (2010). (DOI: 10.1021/cm902784r) (abstract)
The strength of single crystal copper under uniaxial shock compression at 100 GPa, WJ Murphy and A Higginbotham and G Kimminau and B Barbrel and EM Bringa and J Hawreliak and R Kodama and M Koenig and W McBarron and MA Meyers and B Nagler and N Ozaki and N Park and B Remington and S Rothman and SM Vinko and T Whitcher and JS Wark, JOURNAL OF PHYSICS- CONDENSED MATTER, 22, 065404 (2010). (DOI: 10.1088/0953-8984/22/6/065404) (abstract)
Complexation of a Linear Polyelectrolyte with a Charged Dendrimer: Polyelectrolyte Stiffness Effects, WD Tian and YQ Na, MACROMOLECULES, 43, 1575-1582 (2010). (DOI: 10.1021/ma901988m) (abstract)
Fluctuations of Water near Extended Hydrophobic and Hydrophilic Surfaces, AJ Patel and P Varilly and D Chandler, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 1632-1637 (2010). (DOI: 10.1021/jp909048f) (abstract)
Dynamics and diffusive-conformational coupling in polymer bulk samples and surfaces: a molecular dynamics study, C Vree and SG Mayr, NEW JOURNAL OF PHYSICS, 12, 023001 (2010). (DOI: 10.1088/1367-2630/12/2/023001) (abstract)
Molecular dynamic investigation of mechanical properties of armchair and zigzag double-walled carbon nanotubes under various loading conditions, AR Ranjbartoreh and GX Wang, PHYSICS LETTERS A, 374, 969-974 (2010). (DOI: 10.1016/j.physleta.2009.12.013) (abstract)
Partial-epitaxial morphology of graphene nanoribbon on the Si- terminated SiC(0001) surfaces, V Sorkin and YW Zhang, PHYSICAL REVIEW B, 81, 085435 (2010). (DOI: 10.1103/PhysRevB.81.085435) (abstract)
First-principles and classical molecular dynamics simulation of shocked polymers, TR Mattsson and JMD Lane and KR Cochrane and MP Desjarlais and AP Thompson and F Pierce and GS Grest, PHYSICAL REVIEW B, 81, 054103 (2010). (DOI: 10.1103/PhysRevB.81.054103) (abstract)
Deformation mechanisms and pseudoelastic behaviors in trilayer composite metal nanowires, N Abdolrahim and IN Mastorakos and HM Zbib, PHYSICAL REVIEW B, 81, 054117 (2010). (DOI: 10.1103/PhysRevB.81.054117) (abstract)
Consideration of mechanical properties of single-walled carbon nanotubes under various loading conditions, AR Ranjbartoreh and GX Wang, JOURNAL OF NANOPARTICLE RESEARCH, 12, 537-543 (2010). (DOI: 10.1007/s11051-009-9808-6) (abstract)
Silicon nanotubes with distinct bond lengths, RKF Lee and BJ Cox and JM Hill, JOURNAL OF MATHEMATICAL CHEMISTRY, 47, 569-589 (2010). (DOI: 10.1007/s10910-009-9586-5) (abstract)
Confined Liquid Flow in Nanotube: A Numerical Study and Implications for Energy Absorption, JB Zhao and Y Qiao and PJ Culligan and X Chen, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 7, 379-387 (2010). (DOI: 10.1166/jctn.2010.1369) (abstract)
Coarse-Grained Computer Simulations of Polymer/Fullerene Bulk Heterojunctions for Organic Photovoltaic Applications, DM Huang and R Faller and K Do and AJ Moule, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 526-537 (2010). (DOI: 10.1021/ct900496t) (abstract)
Clay swelling - A challenge in the oilfield, RL Anderson and I Ratcliffe and HC Greenwell and PA Williams and S Cliffe and PV Coveney, EARTH-SCIENCE REVIEWS, 98, 201-216 (2010). (DOI: 10.1016/j.earscirev.2009.11.003) (abstract)
SPEC MPI2007-an application benchmark suite for parallel systems using MPI, MS Muller and M van Waveren and R Lieberman and B Whitney and H Saito and K Kumaran and J Baron and WC Brantley and C Parrott and T Elken and HY Feng and C Ponder, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 22, 191-205 (2010). (DOI: 10.1002/cpe.1535) (abstract)
Molecular Dynamics Study of Dynamic Responses of Glassy Silica under Shock Impact, L Shen, CMC-COMPUTERS MATERIALS & CONTINUA, 15, 241-259 (2010). (abstract)
Propagation of shockwave in nanocrystalline copper: Molecular dynamics simulation, KG Chen and WJ Zhu and W Ma and XL Deng and HL He and FQ Jing, ACTA PHYSICA SINICA, 59, 1225-1232 (2010). (DOI: 10.7498/aps.59.1225) (abstract)
Atomistic modeling of interfaces and their impact on microstructure and properties, Y Mishin and M Asta and J Li, ACTA MATERIALIA, 58, 1117-1151 (2010). (DOI: 10.1016/j.actamat.2009.10.049) (abstract)
Modeling of Thermal Transport in Pillared-Graphene Architectures, V Varshney and SS Patnaik and AK Roy and G Froudakis and BL Farmer, ACS NANO, 4, 1153-1161 (2010). (DOI: 10.1021/nn901341r) (abstract)
A systematically coarse-grained model for DNA and its predictions for persistence length, stacking, twist, and chirality, A Morriss-Andrews and J Rottler and SS Plotkin, JOURNAL OF CHEMICAL PHYSICS, 132, 035105 (2010). (DOI: 10.1063/1.3269994) (abstract)
Molecular Simulation of the Thermal and Transport Properties of Three Alkali Nitrate Salts, S Jayaraman and AP Thompson and OA von Lilienfeld and EJ Maginn, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 49, 559-571 (2010). (DOI: 10.1021/ie9007216) (abstract)
The interaction between electrolyte and surfaces decorated with charged groups: A molecular dynamics simulation study, C Calero and J Faraudo, JOURNAL OF CHEMICAL PHYSICS, 132, 024704 (2010). (DOI: 10.1063/1.3289726) (abstract)
Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics, CM Tenney and EJ Maginn, JOURNAL OF CHEMICAL PHYSICS, 132, 014103 (2010). (DOI: 10.1063/1.3276454) (abstract)
Phase behavior of repulsive polymer-tethered colloids, B Bozorgui and M Sen and WL Miller and JC Pamies and A Cacciuto, JOURNAL OF CHEMICAL PHYSICS, 132, 014901 (2010). (DOI: 10.1063/1.3273415) (abstract)
Large Scale Simulations, MS Ghiorso and FJ Spera, THEORETICAL AND COMPUTATIONAL METHODS IN MINERAL PHYSICS: GEOPHYSICAL APPLICATIONS, 71, 437-463 (2010). (DOI: 10.2138/rmg.2010.71.20) (abstract)
String-like collective atomic motion in the interfacial dynamics of nanoparticles, H Zhang and P Kalvapalle and JF Douglas, SOFT MATTER, 6, 5944-5955 (2010). (DOI: 10.1039/c0sm00356e) (abstract)
Mechanomutable properties of a PAA/PAH polyelectrolyte complex: rate dependence and ionization effects on tunable adhesion strength, SW Cranford and C Ortiz and MJ Buehler, SOFT MATTER, 6, 4175-4188 (2010). (DOI: 10.1039/c0sm00095g) (abstract)
Model for random packing of polydisperse frictionless spheres, EI Corwin and M Clusel and AON Siemens and J Brujic, SOFT MATTER, 6, 2949-2959 (2010). (DOI: 10.1039/c000984a) (abstract)
Direct evidence for fluid-solid transition of nanoconfined fluids, H Docherty and PT Cummings, SOFT MATTER, 6, 1640-1643 (2010). (DOI: 10.1039/c000821d) (abstract)
Large-scale atomistic simulation of a nanosized fibril formed by thiophene-peptide "molecular chimeras", AK Shaytan and AR Khokhlov and PG Khalatur, SOFT MATTER, 6, 1453-1461 (2010). (DOI: 10.1039/b918562c) (abstract)
Curvature-driven molecular demixing in the budding and breakup of mixed component worm-like micelles, SM Loverde and V Ortiz and RD Kamien and ML Klein and DE Discher, SOFT MATTER, 6, 1419-1425 (2010). (DOI: 10.1039/b919581e) (abstract)
Effects of valences of salt ions at various concentrations on charged dendrimers, WD Tian and YQ Ma, SOFT MATTER, 6, 1308-1316 (2010). (DOI: 10.1039/b923960j) (abstract)
Shear induced ordering in branched living polymer solutions, S Thakur and KR Prathyusha and AP Deshpande and M Laradji and PBS Kumar, SOFT MATTER, 6, 489-492 (2010). (DOI: 10.1039/b915339j) (abstract)
Modeling the combined effect of surface roughness and shear rate on slip flow of simple fluids, A Niavarani and NV Priezjev, PHYSICAL REVIEW E, 81, 011606 (2010). (DOI: 10.1103/PhysRevE.81.011606) (abstract)
Contact and friction of nanoasperities: Effects of adsorbed monolayers, SF Cheng and BQ Luan and MO Robbins, PHYSICAL REVIEW E, 81, 016102 (2010). (DOI: 10.1103/PhysRevE.81.016102) (abstract)
Carrier heating in disordered conjugated polymers in electric field, N Vukmirovic and LW Wang, PHYSICAL REVIEW B, 81, 035210 (2010). (DOI: 10.1103/PhysRevB.81.035210) (abstract)
A comparative MD study of the local structure of polymer semiconductors P3HT and PBTTT, K Do and DM Huang and R Faller and AJ Moule, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 14735-14739 (2010). (DOI: 10.1039/c0cp00785d) (abstract)
Lateral confinement effects on the structural properties of surfactant aggregates: SDS on graphene, NR Tummala and BP Grady and A Striolo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 13137-13143 (2010). (DOI: 10.1039/c0cp00600a) (abstract)
Reverse Monte Carlo modeling of ion conducting network glasses: An evaluation based on molecular dynamics simulations, CR Muller and V Kathriarachchi and M Schuch and P Maass and VG Petkov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 10444-10451 (2010). (DOI: 10.1039/c003472j) (abstract)
Fluorescence resonance energy transfer between phenanthrene and PAMAM dendrimers, M Lard and SH Kim and S Lin and P Bhattacharya and PC Ke and MH Lamm, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 9285-9291 (2010). (DOI: 10.1039/b924522g) (abstract)
Dual diffusion mechanism of argon confined in single-walled carbon nanotube bundles, YC Liu and JD Moore and TJ Roussel and KE Gubbins, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 6632-6640 (2010). (DOI: 10.1039/b927152j) (abstract)
Freezing, melting and structure of ice in a hydrophilic nanopore, EB Moore and E de la Llave and K Welke and DA Scherlis and V Molinero, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 4124-4134 (2010). (DOI: 10.1039/b919724a) (abstract)
Fluctuation electron microscopy of medium-range order in ion-irradiated zircon, GP Zhao and MMJ Treacy and PR Buseck, PHILOSOPHICAL MAGAZINE, 90, 4661-4677 (2010). (DOI: 10.1080/14786431003630876) (abstract)
Structure and cleavage energy of surfactant-modified clay minerals: Influence of CEC, head group and chain length, YT Fu and H Heinz, PHILOSOPHICAL MAGAZINE, 90, 2415-2424 (2010). (DOI: 10.1080/14786430903559490) (abstract)
Supercritical fluid behavior at nanoscale interfaces: Implications for CO2 sequestration in geologic formations, DR Cole and AA Chialvo and G Rother and L Vlcek and PT Cummings, PHILOSOPHICAL MAGAZINE, 90, 2339-2363 (2010). (DOI: 10.1080/14786430903559458) (abstract)
Geometric methods for microstructure rendition and atomic characterization of poly- and nano-crystalline materials, T Xu and M Li, PHILOSOPHICAL MAGAZINE, 90, 2191-2222 (2010). (DOI: 10.1080/14786431003630843) (abstract)
Numerical investigations into mechanical properties of hexagonal silicon carbon nanowires and nanotubes, B Zheng and JE Lowther, NANOSCALE, 2, 1733-1739 (2010). (DOI: 10.1039/c0nr00119h) (abstract)
The geometric structure of single-walled nanotubes, RKF Lee and BJ Cox and JM Hill, NANOSCALE, 2, 859-872 (2010). (DOI: 10.1039/b9nr00433e) (abstract)
Water Nanoconfinement Induced Thermal Enhancement at Hydrophilic Quartz Interfaces, M Hu and JV Goicochea and B Michel and D Poulikakos, NANO LETTERS, 10, 279-285 (2010). (DOI: 10.1021/nl9034658) (abstract)
Molecular dynamics simulation of macromolecules using graphics processing unit, J Xu and Y Ren and W Ge and XA Yu and XZ Yang and JH Li, MOLECULAR SIMULATION, 36, 1131-1140 (2010). (DOI: 10.1080/08927022.2010.506512) (abstract)
Temperature and ion concentration effects on the viscosity of Price- Brooks' TIP3P-PME water model, M Lai and M Kalweit and D Drikakis, MOLECULAR SIMULATION, 36, 801-804 (2010). (DOI: 10.1080/08927021003752879) (abstract)
On the behaviour of fluidic material at molecular dynamics boundary conditions used in hybrid molecular-continuum simulations, M Kalweit and D Drikakis, MOLECULAR SIMULATION, 36, 657-662 (2010). (DOI: 10.1080/08927021003699799) (abstract)
Mitosis method for directly calculating the interfacial free energy of nuclei, N Duff and B Peters, MOLECULAR SIMULATION, 36, 498-504 (2010). (DOI: 10.1080/08927022.2010.483684) (abstract)
Diffusion of gases across lipid membranes with OmpA channel: a molecular dynamics study, HJ Yuan and CJ Jameson and S Murad, MOLECULAR PHYSICS, 108, 1569-1581 (2010). (DOI: 10.1080/00268976.2010.484396) (abstract)
Shear deformation kinematics of bicrystalline grain boundaries in atomistic simulations, GJ Tucker and JA Zimmerman and DL McDowell, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, 015002 (2010). (DOI: 10.1088/0965-0393/18/1/015002) (abstract)
Visualization and analysis of atomistic simulation data with OVITO-the Open Visualization Tool, A Stukowski, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, 015012 (2010). (DOI: 10.1088/0965-0393/18/1/015012) (abstract)
MOLECULAR DYNAMICS SIMULATION OF NANOMETRIC CUTTING, R Promyoo and H El-Mounayri and XP Yang, MACHINING SCIENCE AND TECHNOLOGY, 14, 423-439 (2010). (DOI: 10.1080/10910344.2010.512852) (abstract)
Structural Stability and Thermal Transformation of Pt-Sn Bimetallic Nano Clusters, HB Liu and JA Ascencio, JOURNAL OF NANO RESEARCH, 12, 131-138 (2010). (DOI: 10.4028/www.scientific.net/JNanoR.12.131) (abstract)
Bioinspired noncovalently crosslinked "fuzzy" carbon nanotube bundles with superior toughness and strength, GH Bratzel and SW Cranford and H Espinosa and MJ Buehler, JOURNAL OF MATERIALS CHEMISTRY, 20, 10465-10474 (2010). (DOI: 10.1039/c0jm01877e) (abstract)
Temperature Dependent Effective Embedded Atom Method Potential for Steady State High Temperature Applications, AK Subramaniyan and CT Sun, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 7, 176-181 (2010). (DOI: 10.1166/jctn.2010.1343) (abstract)
Molecular Dynamics Simulations of Dynamic Friction and Mixing at Rapidly Moving Material Interfaces, N Epiphaniou and M Kalweit and D Drikakis and G Ball and N Park, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 7, 97-106 (2010). (DOI: 10.1166/jctn.2010.1335) (abstract)
A Nonradial Coarse-Grained Potential for Proteins Produces Naturally Stable Secondary Structure Elements, D Alemani and F Collu and M Cascella and M Dal Peraro, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 315-324 (2010). (DOI: 10.1021/ct900457z) (abstract)
Large Scale Molecular Dynamics Simulations of Vapor Phase Lubrication for MEMS, CD Lorenz and M Chandross and GS Grest, JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY, 24, 2453-2469 (2010). (DOI: 10.1163/016942410X508163) (abstract)
Nanoscale modelling of mechanical properties of asphalt-aggregate interface under tensile loading, Y Lu and LB Wang, INTERNATIONAL JOURNAL OF PAVEMENT ENGINEERING, 11, 393-401 (2010). (DOI: 10.1080/10298436.2010.488733) (abstract)
CALIBRATION OF NANOCRYSTAL GRAIN BOUNDARY MODEL BASED ON POLYCRYSTAL PLASTICITY USING MOLECULAR DYNAMICS SIMULATIONS, S Lee and V Sundararaghavan, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 8, 509-522 (2010). (abstract)
Micromechanics of Soft Particle Glasses, RT Bonnecaze and M Cloitre, HIGH SOLID DISPERSIONS, 236, 117-161 (2010). (DOI: 10.1007/12_2010_90) (abstract)
A molecular level simulation of a twisted nematic cell, M Ricci and M Mazzeo and R Berardi and P Pasini and C Zannoni, FARADAY DISCUSSIONS, 144, 171-185 (2010). (DOI: 10.1039/b901784d) (abstract)
Interfacial thermodynamics of confined water near molecularly rough surfaces, J Mittal and G Hummer, FARADAY DISCUSSIONS, 146, 341-352 (2010). (DOI: 10.1039/b925913a) (abstract)
The influence of molecular-scale roughness on the surface spreading of an aqueous nanodrop, CD Daub and JH Wang and S Kudesia and D Bratko and A Luzar, FARADAY DISCUSSIONS, 146, 67-77 (2010). (DOI: 10.1039/b927061m) (abstract)
A flexible high-performance Lattice Boltzmann GPU code for the simulations of fluid flows in complex geometries, M Bernaschi and M Fatica and S Melchionna and S Succi and E Kaxiras, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 22, 1-14 (2010). (DOI: 10.1002/cpe.1466) (abstract)
Collaborative software infrastructure for adaptive multiple model simulation, F Delalondre and C Smith and MS Shephard, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 199, 1352-1370 (2010). (DOI: 10.1016/j.cma.2010.01.011) (abstract)
Node Placement Method by Bubble Simulation and Its Application, Y Liu and YF Nie and WW Zhang and L Wang, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 55, 89-109 (2010). (abstract)
Parallel discrete element simulation of poly-dispersed granular material, R Kacianauskas and A Maknickas and A Kaceniauskas and D Markauskas and R Balevicius, ADVANCES IN ENGINEERING SOFTWARE, 41, 52-63 (2010). (DOI: 10.1016/j.advengsoft.2008.12.004) (abstract)
Structural properties of materials created through freeze casting, SA Barr and E Luijten, ACTA MATERIALIA, 58, 709-715 (2010). (DOI: 10.1016/j.actamat.2009.09.050) (abstract)
Lattice dynamical finite-element method, XH Liu and JF Gu and Y Shen and J Li and CF Chen, ACTA MATERIALIA, 58, 510-523 (2010). (DOI: 10.1016/j.actamat.2009.09.029) (abstract)
A new mechanism for observation of THz acoustic waves: Coherent THz radiation emission, EJ Reed and MR Armstrong and KY Kim and JH Glownia and WM Howard and EL Piner and JC Roberts, ULTRAFAST PHENOMENA IN SEMICONDUCTORS AND NANOSTRUCTURE MATERIALS XIII, 7214, 72140P (2009). (DOI: 10.1117/12.809326) (abstract)
MOLECULAR DYNAMICS SIMULATION OF SHOCK-INDUCED PHASE TRANSITION IN GERMANIUM, JMD Lane and AP Thompson, SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195, 1157-1160 (2009). (abstract)
LASER COMPRESSION OF NANOCRYSTALLINE METALS, MA Meyers and HN Jarmakani and EM Bringa and P Earhart and BA Remington and NQ Vo and YM Wang, SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195, 1051-+ (2009). (abstract)
ATOMISTIC SIMULATIONS OF DISLOCATION NUCLEATION IN ALUMINUM, AY Kuksin and AV Yanilkin, SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195, 841-844 (2009). (abstract)
MOLECULAR DYNAMICS SIMULATION OF DYNAMIC RESPONSE OF BERYLLIUM, AP Thompson and JMD Lane and MP Desjarlais and MI Baskes, SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195, 833-+ (2009). (abstract)
MICROSCOPIC THEORY AND KINETIC MODEL OF SPALL IN LIQUIDS, VV Pisarev and AY Kuksin and GE Norman and VV Stegailov and AV Yanilkin, SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195, 801-804 (2009). (abstract)
MOLECULAR DYNAMIC MODELING OF PLASTICITY OF Al AND Al-Cu ALLOYS UNDER DYNAMIC LOADING, VV Stegailov and AY Kuksin and GE Norman and AV Yanilkin, SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195, 781-784 (2009). (abstract)
COHERENT THZ ELECTROMAGNETIC RADIATION EMISSION AS A SHOCK WAVE DIAGNOSTIC AND PROBE OF ULTRAFAST PHASE TRANSFORMATIONS, EJ Reed and MR Armstrong and KY Kim and JH Glownia and WM Howard and EL Piner and JC Roberts, SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195, 647-+ (2009). (abstract)
Nanoaggregation and Solubility of Crude Oil Asphaltenes from Molecular Dynamics Simulations, F Frigerio, RECENT ADVANCES IN BIOLOGY, BIOPHYSICS, BIOENGINEERING AND COMPUTATIONAL CHEMISTRY, 51-57 (2009). (abstract)
ADVANCES IN MOLECULAR DYNAMICS SIMULATIONS OF NANOTRIBOLOGY, M Chandross, PROCEEDINGS OF THE STLE/ASME INTERNATIONAL JOINT TRIBOLOGY CONFERENCE 2008, 71-72 (2009). (DOI: 10.1145/1508293.1508304) (abstract)
Parallel Implementation of a Domain Decomposition Algorithm for Molecular Dynamics, G Berhe and B Peters and S Varrette and P Bouvry, PROCEEDINGS OF THE FIRST INTERNATIONAL CONFERENCE ON PARALLEL, DISTRIBUTED AND GRID COMPUTING FOR ENGINEERING, 105-123 (2009). (abstract)
Instruction-Level Simulation of a Cluster at Scale, EA Leon and R Riesen and AB Maccabe and PG Bridges, PROCEEDINGS OF THE CONFERENCE ON HIGH PERFORMANCE COMPUTING NETWORKING, STORAGE AND ANALYSIS (2009). (abstract)
INTERACTION OF DISLOCATIONS WITH INTERFACES IN NANOSCALE MULTILAYERED METALLIC COMPOSITES, S Shao and SN Medyanik, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, VOL 13, PTS A AND B, 1217-1222 (2009). (abstract)
Normal Mode Analysis of a Single Polyethylene Chain, A Henry and G Chen, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, VOL 13, PTS A AND B, 1157-1160 (2009). (abstract)
Thermal Conductivity of Polyethylene Chains Using Molecular Dynamics Simulations, A Henry and G Chen, PROCEEDINGS OF THE 3RD ENERGY NANOTECHNOLOGY INTERNATIONAL CONFERENCE, 75-78 (2009). (abstract)
Computational Nanomechanics of Graphene Membranes, R Perriot and X Gu and II Oleynik, PROBING MECHANICS AT NANOSCALE DIMENSIONS, 1185, 45-+ (2009). (abstract)
Temperature and Stress Controlled Surface Manipulation in Ni-Al Nano- Layers, DR Mahapatra and VK Sutrakar and RVN Melnik, NANOTECH CONFERENCE & EXPO 2009, VOL 3, TECHNICAL PROCEEDINGS: NANOTECHNOLOGY 2009: BIOFUELS, RENEWABLE ENERGY, COATINGS FLUIDICS AND COMPACT MODELING, 227-+ (2009). (abstract)
MOLECULAR DYNAMICS SIMULATION OF NANOMETRIC MACHINING UNDER REALISTIC CUTTING CONDITIONS, R Promyoo and H EI-Mounayri and X Yang, MSEC 2008: PROCEEDINGS OF THE ASME INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE 2008, VOL 2, 235-243 (2009). (abstract)
Molecular simulation methods for soft matter, MP Allen, MODELING AND SIMULATION OF NEW MATERIALS, 1091, 1-43 (2009). (abstract)
INTERFACIAL THERMAL RESISTANCE IN NANOSCALE HEAT TRANSFER, G Balasubramanian and S Banerjee and IK Puri, IMECE 2008: HEAT TRANSFER, FLUID FLOWS, AND THERMAL SYSTEMS, VOL 10, PTS A-C, 969-973 (2009). (abstract)
MOLECULAR DYNAMICS PROBLEM INITIALIZATION AND STATISTICS COLLECTION FOR ARBITRARY GEOMETRIES, AP Wemhoff and G Haas, HT2009: PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE 2009, VOL 2, 619-625 (2009). (abstract)
Several Modeling Issues in LED, 3D-SiP, and Nano Interconnects, S Liu and K Wang and ZY Gan and XB Luo and XH Song and ZH Chen and ZY Liu and H Yan and W Wei and P Wang, EUROSIME 2009: THERMAL, MECHANICAL AND MULTI-PHYSICS SIMULATION AND EXPERIMENTS IN MICRO-ELECTRONICS AND MICRO- SYSTEMS, 608-+ (2009). (abstract)
Cluster dynamics method for simulation of dynamic processes of continuum mechanics, VN Piskunov and IA Davydov and RA Veselov and BL Voronin and DA Demin and AM Petrov and NV Nevmerzhitskiy and VN Sofronov, DYMAT 2009: 9TH INTERNATIONAL CONFERENCE ON THE MECHANICAL AND PHYSICAL BEHAVIOUR OF MATERIALS UNDER DYNAMIC LOADING, VOL 2, 1789-1797 (2009). (DOI: 10.1051/dymat/2009252) (abstract)
Laser compression and fragmentation of metals, MA Meyers and H Jarmakani and BY Cao and CT Wei and B Kad and BA Remington and EM Bringa and B Maddox and D Kalantar and D Eder and A Koniges, DYMAT 2009: 9TH INTERNATIONAL CONFERENCE ON THE MECHANICAL AND PHYSICAL BEHAVIOUR OF MATERIALS UNDER DYNAMIC LOADING, VOL 2, 999-+ (2009). (DOI: 10.1051/dymat/2009140) (abstract)
Grain boundary diffusion of Fe in high-purity copper, J Ribbe and G Schmitz and SV Divinski, DIFFUSION IN MATERIALS - DIMAT2008, 289-292, 211-217 (2009). (DOI: 10.4028/www.scientific.net/DDF.289-292.211) (abstract)
Dynamic Resizing of Parallel Scientific Simulations: A Case Study Using LAMMPS, R Sudarsan and CJ Ribbens and D Farkas, COMPUTATIONAL SCIENCE - ICCS 2009, PART I, 5544, 175-+ (2009). (abstract)
Free Energy Correction to Rigid Body Docking : Application to the Colicin E7 and Im7 Complex, S Wu and V Chandrasekaran and LG Pedersen, COMPUTATIONAL SCIENCE - ICCS 2009, 5545, 221-228 (2009). (abstract)
Parallelization Strategies for Mixed Regular-Irregular Applications on Multicore-Systems, G Runger and M Schwind, ADVANCED PARALLEL PROCESSING TECHNOLOGIES, PROCEEDINGS, 5737, 375-388 (2009). (abstract)
Performance Analysis and Projections for Petascale Applications on Cray XT Series Systems, SR Alam and RF Barrett and JA Kuehn and SW Poole, 2009 IEEE INTERNATIONAL SYMPOSIUM ON PARALLEL & DISTRIBUTED PROCESSING, VOLS 1-5, 2089-2096 (2009). (abstract)
A Metascalable Computing Framework for Large Spatiotemporal-Scale Atomistic Simulations, K Nomura and R Seymour and WQ Wang and H Dursun and RK Kalia and A Nakano and P Vashishta and F Shimojo and LH Yang, 2009 IEEE INTERNATIONAL SYMPOSIUM ON PARALLEL & DISTRIBUTED PROCESSING, VOLS 1-5, 119-+ (2009). (abstract)
Performance of LAMMPS Code on Intel Quad-Core Xeon, MZ Bai and YS Dou and H Tang and SX Sun, 2009 6TH IFIP INTERNATIONAL CONFERENCE ON NETWORK AND PARALLEL COMPUTING, 156-+ (2009). (DOI: 10.1109/NPC.2009.31) (abstract)
GPGPU Supported Cooperative Acceleration in Molecular Dynamics, G Chen and GB Li and SW Pei and BF Wu, 2009 13TH INTERNATIONAL CONFERENCE ON COMPUTER SUPPORTED COOPERATIVE WORK IN DESIGN, 113-118 (2009). (DOI: 10.1109/CSCWD.2009.4968044) (abstract)
Structural properties of Ge/Si(001) nano-islands and AlGaN nanowires by Diffraction Anomalous Fine Structure and Multiwavelength Anomalous Diffraction, NA Katcho and MI Richard and O Lanadre and G Tourbot and MG Proietti and H Renevier and V Favre-Nicolin and B Daudin and G Chen and JJ Zhang and G Bauer, 14TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS14), PROCEEDINGS, 190, 012129 (2009). (DOI: 10.1088/1742-6596/190/1/012129) (abstract)
Strain hardening in bidisperse polymer glasses: Separating the roles of chain orientation and interchain entanglement, RS Hoy and MO Robbins, JOURNAL OF CHEMICAL PHYSICS, 131, 244901 (2009). (DOI: 10.1063/1.3276800) (abstract)
Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities?, T Chen and B Smit and AT Bell, JOURNAL OF CHEMICAL PHYSICS, 131, 246101 (2009). (DOI: 10.1063/1.3274802) (abstract)
Early structural development in melt-quenched polymer PTT from atomistic molecular dynamic simulations, MK Hsieh and ST Lin, JOURNAL OF PHYSICS-CONDENSED MATTER, 21, 505101 (2009). (DOI: 10.1088/0953-8984/21/50/505101) (abstract)
Effect of Chain Stiffness on the Morphology of Diblock Copolymer Melts, M Tsige and G Leuty and J Bedard, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 47, 2556-2565 (2009). (DOI: 10.1002/polb.21858) (abstract)
Contact configuration modification at carbon nanotube-metal interface during nanowelding, XH Song and S Liu and ZY Gan and H Yan and Y Ai, JOURNAL OF APPLIED PHYSICS, 106, 124308 (2009). (DOI: 10.1063/1.3270432) (abstract)
Atomically abrupt and unpinned Al2O3/In0.53Ga0.47As interfaces: Experiment and simulation, EJ Kim and E Chagarov and J Cagnon and Y Yuan and AC Kummel and PM Asbeck and S Stemmer and KC Saraswat and PC McIntyre, JOURNAL OF APPLIED PHYSICS, 106, 124508 (2009). (DOI: 10.1063/1.3266006) (abstract)
Thermoreversible associating polymer networks. I. Interplay of thermodynamics, chemical kinetics, and polymer physics, RS Hoy and GH Fredrickson, JOURNAL OF CHEMICAL PHYSICS, 131, 224902 (2009). (DOI: 10.1063/1.3268777) (abstract)
369 Tflop/s molecular dynamics simulations on the petaflop hybrid supercomputer 'Roadrunner', TC Germann and K Kadau and S Swaminarayan, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 21, 2143-2159 (2009). (DOI: 10.1002/cpe.1483) (abstract)
Structure of CF4 multilayers on (0001) surfaces of graphite and hydroxylated alpha-quartz: A molecular dynamics study, G Leuty and J Nehring and M Tsige, SURFACE SCIENCE, 603, 3374-3381 (2009). (DOI: 10.1016/j.susc.2009.09.030) (abstract)
Thermal effect on the dynamic infiltration of water into single-walled carbon nanotubes, JB Zhao and L Liu and PJ Culligan and X Chen, PHYSICAL REVIEW E, 80, 061206 (2009). (DOI: 10.1103/PhysRevE.80.061206) (abstract)
Atomistic simulation of the premelting of iron and aluminum: Implications for high-pressure melting-curve measurements, SV Starikov and VV Stegailov, PHYSICAL REVIEW B, 80, 220104 (2009). (DOI: 10.1103/PhysRevB.80.220104) (abstract)
Atomistic simulation of CdTe solid-liquid coexistence equilibria, C Henager and JR Morris, PHYSICAL REVIEW B, 80, 245309 (2009). (DOI: 10.1103/PhysRevB.80.245309) (abstract)
Experimental-Computational Investigation of ZnO nanowires Strength and Fracture, R Agrawal and B Peng and HD Espinosa, NANO LETTERS, 9, 4177-4183 (2009). (DOI: 10.1021/nl9023885) (abstract)
From the gating charge response to pore domain movement: Initial motions of Kv1.2 dynamics under physiological voltage changes, EJ Denning and PS Crozier and JN Sachs and TB Woolf, MOLECULAR MEMBRANE BIOLOGY, 26, 397-421 (2009). (DOI: 10.3109/09687680903278539) (abstract)
Micro/meso-scale computational study of dislocation-stacking-fault tetrahedron interactions in copper, J Marian and E Martinez and HJ Lee and BD Wirth, JOURNAL OF MATERIALS RESEARCH, 24, 3628-3635 (2009). (DOI: 10.1557/JMR.2009.0424) (abstract)
CHAMBER: Comprehensive Support for CHARMM Force Fields Within the AMBER Software, MF Crowley and MJ Williamson and RC Walker, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109, 3767-3772 (2009). (DOI: 10.1002/qua.22372) (abstract)
Virtualizing access to scientific applications with the Application Hosting Environment, SJ Zasada and PV Coveney, COMPUTER PHYSICS COMMUNICATIONS, 180, 2513-2525 (2009). (DOI: 10.1016/j.cpc.2009.06.008) (abstract)
Cu/Ag EAM potential optimized for heteroepitaxial diffusion from ab initio data, HH Wu and DR Trinkle, COMPUTATIONAL MATERIALS SCIENCE, 47, 577-583 (2009). (DOI: 10.1016/j.commatsci.2009.09.026) (abstract)
MULTIAXIAL BEHAVIOR OF NANOPOROUS SINGLE CRYSTAL COPPER: A MOLECULAR DYNAMICS STUDY, KJ Zhao and LL Fan and CQ Chen, ACTA MECHANICA SOLIDA SINICA, 22, 650-656 (2009). (abstract)
Fundamental differences in the plasticity of periodically twinned nanowires in Au, Ag, Al, Cu, Pb and Ni, C Deng and F Sansoz, ACTA MATERIALIA, 57, 6090-6101 (2009). (DOI: 10.1016/j.actamat.2009.08.035) (abstract)
The atomistic mechanism of high temperature contact line advancement: results from molecular dynamics simulations, Y Sun and EB Webb, JOURNAL OF PHYSICS-CONDENSED MATTER, 21, 464135 (2009). (DOI: 10.1088/0953-8984/21/46/464135) (abstract)
Molecular Dynamics Simulations of Nanoimprinting Lithography, JMY Carrillo and AV Dobrynin, LANGMUIR, 25, 13244-13249 (2009). (DOI: 10.1021/la9019266) (abstract)
Wetting of hydrophobic substrates by nanodroplets of aqueous trisiloxane and alkyl polyethoxylate surfactant solutions, JD Halverson and C Maldarelli and A Couzis and J Koplik, CHEMICAL ENGINEERING SCIENCE, 64, 4657-4667 (2009). (DOI: 10.1016/j.ces.2009.05.010) (abstract)
Computational study of thermocompression bonding of carbon nanotubes to metallic substrates, XH Song and ZY Gan and S Liu and H Yan and Q Lv, JOURNAL OF APPLIED PHYSICS, 106, 104308 (2009). (DOI: 10.1063/1.3261750) (abstract)
Structure, thermodynamic and transport properties of CaAl2Si2O8 liquid. Part I: Molecular dynamics simulations, FJ Spera and D Nevins and M Ghiorso and I Cutler, GEOCHIMICA ET COSMOCHIMICA ACTA, 73, 6918-6936 (2009). (DOI: 10.1016/j.gca.2009.08.011) (abstract)
Microscopic Dynamics of the Orientation of a Hydrated Nanoparticle in an Electric Field, CD Daub and D Bratko and T Ali and A Luzar, PHYSICAL REVIEW LETTERS, 103, 207801 (2009). (DOI: 10.1103/PhysRevLett.103.207801) (abstract)
Molecular Dynamics Simulation of Intramolecular Cross-Linking of BCB/Styrene Copolymers, JW Liu and ME Mackay and PM Duxbury, MACROMOLECULES, 42, 8534-8542 (2009). (DOI: 10.1021/ma901486q) (abstract)
Transformation pathways in the solid-solid phase transitions of iron nanowires, L Sandoval and HM Urbassek, APPLIED PHYSICS LETTERS, 95, 191909 (2009). (DOI: 10.1063/1.3258002) (abstract)
Molecular dynamics algorithms for quantum Monte Carlo methods, S Miura, CHEMICAL PHYSICS LETTERS, 482, 165-170 (2009). (DOI: 10.1016/j.cplett.2009.10.011) (abstract)
A mesoscopic network model for permanent set in crosslinked elastomers, TH Weisgraber and RH Gee and A Maiti and DS Clague and S Chinn and RS Maxwell, POLYMER, 50, 5613-5617 (2009). (DOI: 10.1016/j.polymer.2009.09.046) (abstract)
Size-dependent nucleation kinetics at nonplanar nanowire growth interfaces, T Haxhimali and D Buta and M Asta and PW Voorhees and JJ Hoyt, PHYSICAL REVIEW E, 80, 050601 (2009). (DOI: 10.1103/PhysRevE.80.050601) (abstract)
Influence of nanoscale Cu precipitates in alpha-Fe on dislocation core structure and strengthening, ZZ Chen and N Kioussis and N Ghoniem, PHYSICAL REVIEW B, 80, 184104 (2009). (DOI: 10.1103/PhysRevB.80.184104) (abstract)
Anomalous Dissipation in Single-Walled Carbon Nanotube Resonators, PA Greaney and G Lani and G Cicero and JC Grossman, NANO LETTERS, 9, 3699-3703 (2009). (DOI: 10.1021/nl901706y) (abstract)
Atomistic simulation of sliding of 10(1)over-bar0 tilt grain boundaries in Mg, H Zhang, JOURNAL OF MATERIALS RESEARCH, 24, 3446-3453 (2009). (DOI: 10.1557/JMR.2009.0422) (abstract)
Study on the Phase Transition Behavior of Ni Nano-Clusters Using Molecular Dynamics Simulation, M Joe and SP Kim and KR Lee, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6, 2442-2445 (2009). (DOI: 10.1166/jctn.2009.1305) (abstract)
The Nano-Jackhammer effect in probing near-surface mechanical properties, MJ Cordill and MS Lund and J Parker and C Leighton and AK Nair and D Farkas and NR Moody and WW Gerberich, INTERNATIONAL JOURNAL OF PLASTICITY, 25, 2045-2058 (2009). (DOI: 10.1016/j.ijplas.2008.12.015) (abstract)
Combined Molecular Algorithms for the Generation, Equilibration and Topological Analysis of Entangled Polymers: Methodology and Performance, NC Karayiannis and M Kroger, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 10, 5054-5089 (2009). (DOI: 10.3390/ijms10115054) (abstract)
The influence of atomic size and charge of dissolved species on the diffusivity and viscosity of silicate melts, LQ Zhang and JA Van Orman and DJ Lacks, AMERICAN MINERALOGIST, 94, 1735-1738 (2009). (DOI: 10.2138/am.2009.3340) (abstract)
Interdiffusion of Short Chain Oligomers into an Entangled Polymer Film, F Pierce and D Perahia and GS Grest, MACROMOLECULES, 42, 7969-7973 (2009). (DOI: 10.1021/ma9013109) (abstract)
The Bain versus Nishiyama-Wassermann path in the martensitic transformation of Fe, L Sandoval and HM Urbassek and P Entel, NEW JOURNAL OF PHYSICS, 11, 103027 (2009). (DOI: 10.1088/1367-2630/11/10/103027) (abstract)
Structural Characterization of Unsaturated Phosphatidylcholines Using Traveling Wave Ion Mobility Spectrometry, HI Kim and H Kim and ES Pang and EK Ryu and LW Beegle and JA Loo and WA Goddard and I Kanik, ANALYTICAL CHEMISTRY, 81, 8289-8297 (2009). (DOI: 10.1021/ac900672a) (abstract)
Arginine, a Key Residue for the Enhancing Ability of an Antifreeze Protein of the Beetle Dendroides canadensis, S Wang and N Amornwittawat and V Juwita and Y Kao and JG Duman and TA Pascal and WA Goddard and X Wen, BIOCHEMISTRY, 48, 9696-9703 (2009). (DOI: 10.1021/bi901283p) (abstract)
Thermal rectification at water/functionalized silica interfaces, M Hu and JV Goicochea and B Michel and D Poulikakos, APPLIED PHYSICS LETTERS, 95, 151903 (2009). (DOI: 10.1063/1.3247882) (abstract)
Molecular Dynamics Simulations of a Charged Dendrimer in Multivalent Salt Solution, WD Tian and YQ Ma, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 13161-13170 (2009). (DOI: 10.1021/jp906449g) (abstract)
Molecular simulation of crystal nucleation in n-octane melts, P Yi and GC Rutledge, JOURNAL OF CHEMICAL PHYSICS, 131, 134902 (2009). (DOI: 10.1063/1.3240202) (abstract)
Anomalous properties of the acoustic excitations in glasses on the mesoscopic length scale, G Monaco and S Mossa, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 106, 16907-16912 (2009). (DOI: 10.1073/pnas.0903922106) (abstract)
Nonreactive Spreading at High-Temperature Revisited for Metal Systems via Molecular Dynamics, M Benhassine and E Saiz and AP Tomsia and J De Coninck, LANGMUIR, 25, 11450-11458 (2009). (DOI: 10.1021/la902958k) (abstract)
CHARMM FORCE FIELD PARAMETERIZATION OF BACTERIAL LIPOPOLYSACCHARIDES, A Moraru and I Svab and DF Mihailescu, REVUE ROUMAINE DE CHIMIE, 54, 799-+ (2009). (abstract)
Enhancement of charge inversion by multivalent interfacial groups, C Calero and J Faraudo, PHYSICAL REVIEW E, 80, 042601 (2009). (DOI: 10.1103/PhysRevE.80.042601) (abstract)
Efficient implementation of the concentration-dependent embedded atom method for molecular-dynamics and Monte-Carlo simulations, A Stukowski and B Sadigh and P Erhart and A Caro, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17, 075005 (2009). (DOI: 10.1088/0965-0393/17/7/075005) (abstract)
Dislocation motion in magnesium: a study by molecular statics and molecular dynamics, S Groh and EB Marin and MF Horstemeyer and DJ Bammann, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17, 075009 (2009). (DOI: 10.1088/0965-0393/17/7/075009) (abstract)
Molecular dynamics study of size, temperature and rate dependent thermomechanical properties of copper nanofilms, Y Gan and JK Chen, MECHANICS RESEARCH COMMUNICATIONS, 36, 838-844 (2009). (DOI: 10.1016/j.mechrescom.2009.05.004) (abstract)
Review of Hierarchical Multiscale Modeling to Describe the Mechanical Behavior of Amorphous Polymers, JL Bouvard and DK Ward and D Hossain and S Nouranian and EB Marin and MF Horstemeyer, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 131, 041206 (2009). (DOI: 10.1115/1.3183779) (abstract)
Structural Segregation and Ordering of Trimetallic Cu-Ag-Au Nanoclusters, HB Liu and MA Espinosa-Medina and E Sosa and G Carbajal- De la Torre, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6, 2224-2227 (2009). (DOI: 10.1166/jctn.2009.1277) (abstract)
Molecular Dynamics of Adsorption of Argon on Graphene, Carbon Nanotubes and Carbon Nanotubes Bundles, JS Pushparajalingam and M Kalweit and M Labois and D Drikakis, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6, 2156-2163 (2009). (DOI: 10.1166/jctn.2009.1267) (abstract)
Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer, R Schulz and B Lindner and L Petridis and JC Smith, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 2798-2808 (2009). (DOI: 10.1021/ct900292r) (abstract)
Atomic structure and diffusion in Cu60Zr40 metallic liquid and glass: molecular dynamics simulations, YL Sun and J Shen and AA Valladares, JOURNAL OF APPLIED PHYSICS, 106, 073520 (2009). (DOI: 10.1063/1.3245324) (abstract)
Atomistic calculations on interfaces: Bridging the length and time scales A tutorial review, L Lymperakis and M Friak and J Neugebauer, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 177, 41-57 (2009). (DOI: 10.1140/epjst/e2009-01167-6) (abstract)
TiREX: Replica-exchange molecular dynamics using TINKER, ES Penev and S Lampoudi and JE Shea, COMPUTER PHYSICS COMMUNICATIONS, 180, 2013-2019 (2009). (DOI: 10.1016/j.cpc.2009.06.005) (abstract)
Simulation of Liquid Argon Flow along a Nanochannel: Effect of Applied Force, CY Yin and EH Mohanad, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 17, 734-738 (2009). (DOI: 10.1016/S1004-9541(08)60269-4) (abstract)
Molecular dynamics simulation study of P (VP-co-HEMA) hydrogels: Effect of water content on equilibrium structures and mechanical properties, SG Lee and GF Brunello and SS Jang and DG Bucknall, BIOMATERIALS, 30, 6130-6141 (2009). (DOI: 10.1016/j.biomaterials.2009.07.035) (abstract)
Near-Ideal Strength in Gold Nanowires Achieved through Microstructural Design, C Deng and F Sansoz, ACS NANO, 3, 3001-3008 (2009). (DOI: 10.1021/nn900668p) (abstract)
Ordering of Poly(3-hexylthiophene) Nanocrystallites on the Basis of Substrate Surface Energy, B Meredig and A Salleo and R Gee, ACS NANO, 3, 2881-2886 (2009). (DOI: 10.1021/nn800707z) (abstract)
Microphase Separation of Mixed Binary Polymer Brushes at Different Temperatures, GL He and H Merlitz and JU Sommer and CX Wu, MACROMOLECULES, 42, 7194-7202 (2009). (DOI: 10.1021/ma901093u) (abstract)
Switchable Helical Structures Formed by the Hierarchical Self-Assembly of Laterally Tethered Nanorods, TD Nguyen and SC Glotzer, SMALL, 5, 2092-2098 (2009). (DOI: 10.1002/smll.200900168) (abstract)
Growth of silicon nitride films by bombarding amorphous silicon with N+ ions: MD simulation, F Gou and MA Gleeson and AW Kleyn and RWE van de Kruijs and AE Yakshin and F Bijkerk, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 267, 3245-3248 (2009). (DOI: 10.1016/j.nimb.2009.06.091) (abstract)
Driven simulations of the dynamic heat capacity, JR Brown and JD Mccoy and DB Adolf, JOURNAL OF CHEMICAL PHYSICS, 131, 104507 (2009). (DOI: 10.1063/1.3231605) (abstract)
On the fluctuations that drive small ions toward, and away from, interfaces between polar liquids and their vapors, J Noah-Vanhoucke and PL Geissler, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 106, 15125-15130 (2009). (DOI: 10.1073/pnas.0905168106) (abstract)
Heat transfer from nanoparticles: A corresponding state analysis, S Merabia and S Shenogin and L Joly and P Keblinski and JL Barrat, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 106, 15113-15118 (2009). (DOI: 10.1073/pnas.0901372106) (abstract)
Mechanical stability of nanoporous metals with small ligament sizes, DA Crowson and D Farkas and SG Corcoran, SCRIPTA MATERIALIA, 61, 497-499 (2009). (DOI: 10.1016/j.scriptamat.2009.05.005) (abstract)
PARALLELIZATION OF DISCRETE ELEMENT SIMULATION, WT Chang and SH Hsieh, JOURNAL OF THE CHINESE INSTITUTE OF ENGINEERS, 32, 825-841 (2009). (DOI: 10.1080/02533839.2009.9671566) (abstract)
BioVEC: A program for Biomolecule Visualization with Ellipsoidal Coarse-graining, E Abrahamsson and SS Plotkin, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 28, 140-145 (2009). (DOI: 10.1016/j.jmgm.2009.05.001) (abstract)
STRUCTURE OF IONS AND WATER AROUND A POLYELECTROLYTE IN A POLARIZABLE NANOPORE, L Guo and E Luijten, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 20, 1485-1492 (2009). (DOI: 10.1142/S0129183109014540) (abstract)
MUPHY: A parallel MUlti PHYsics/scale code for high performance bio- fluidic simulations, M Bernaschi and S Melchionna and S Succi and M Fyta and E Kaxiras and JK Sircar, COMPUTER PHYSICS COMMUNICATIONS, 180, 1495-1502 (2009). (DOI: 10.1016/j.cpc.2009.04.001) (abstract)
Molecular dynamics study on the nano-void growth in face-centered cubic single crystal copper, KJ Zhao and CQ Chen and YP Shen and TJ Lu, COMPUTATIONAL MATERIALS SCIENCE, 46, 749-754 (2009). (DOI: 10.1016/j.commatsci.2009.04.034) (abstract)
A comparative study of Young's modulus of single-walled carbon nanotube by CPMD, MD and first principle simulations, JL Zang and QZ Yuan and FC Wang and YP Zhao, COMPUTATIONAL MATERIALS SCIENCE, 46, 621-625 (2009). (DOI: 10.1016/j.commatsci.2009.04.007) (abstract)
The Temperature-Quantum-Correction Effect on the MD-Calculated Thermal Conductivity of Silicon Thin Films, TM Chang and CC Weng and MJ Huang and CK Liu and CK Yu, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 50, 47-65 (2009). (abstract)
Molecular statics simulations of buckling and yielding of gold nanowires deformed in axial compression, W Jiang and RC Batra, ACTA MATERIALIA, 57, 4921-4932 (2009). (DOI: 10.1016/j.actamat.2009.06.062) (abstract)
Are some nanotwinned fcc metals optimal for strength, ductility and grain stability?, Y Kulkarni and RJ Asaro, ACTA MATERIALIA, 57, 4835-4844 (2009). (DOI: 10.1016/j.actamat.2009.06.047) (abstract)
Dislocation-twin interaction mechanisms for ultrahigh strength and ductility in nanotwinned metals, ZX Wu and YW Zhang and DJ Srolovitz, ACTA MATERIALIA, 57, 4508-4518 (2009). (DOI: 10.1016/j.actamat.2009.06.015) (abstract)
Deformation characteristics and stress-strain response of nanotwinned copper via molecular dynamics simulation, I Shabib and RE Miller, ACTA MATERIALIA, 57, 4364-4373 (2009). (DOI: 10.1016/j.actamat.2009.05.028) (abstract)
Nanoengineering Heat Transfer Performance at Carbon Nanotube Interfaces, ZP Xu and MJ Buehler, ACS NANO, 3, 2767-2775 (2009). (DOI: 10.1021/nn9006237) (abstract)
Size-dependent yield stress in twinned gold nanowires mediated by site- specific surface dislocation emission, C Deng and F Sansoz, APPLIED PHYSICS LETTERS, 95, 091914 (2009). (DOI: 10.1063/1.3222936) (abstract)
Shape dependent properties of CdSe nanostructures, F Aslam and C von Ferber, CHEMICAL PHYSICS, 362, 114-119 (2009). (DOI: 10.1016/j.chemphys.2009.07.005) (abstract)
Counterion Valence-Induced Tunnel Formation in a System of Polyelectrolyte Brushes Grafted on Two Apposing Walls, J Yang and DP Cao, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 11625-11631 (2009). (DOI: 10.1021/jp904367b) (abstract)
Influence of pore shape on the structure of a nanoconfined Gay-Berne liquid crystal, Q Ji and R Lefort and D Morineau, CHEMICAL PHYSICS LETTERS, 478, 161-165 (2009). (DOI: 10.1016/j.cplett.2009.07.062) (abstract)
An energy-conserving two-temperature model of radiation damage in single-component and binary Lennard-Jones crystals, CL Phillips and PS Crozier, JOURNAL OF CHEMICAL PHYSICS, 131, 074701 (2009). (DOI: 10.1063/1.3204030) (abstract)
Molecular dynamics study of stable and undercooled liquid zirconium based on MEAM interatomic potential, AE Gheribi, MATERIALS CHEMISTRY AND PHYSICS, 116, 489-496 (2009). (DOI: 10.1016/j.matchemphys.2009.04.020) (abstract)
Molecular dynamics simulation of the thin film deposition of Co/Cu(111) with Pb surfactant, BH Kim and YC Chung, JOURNAL OF APPLIED PHYSICS, 106, 044304 (2009). (DOI: 10.1063/1.3194309) (abstract)
Solid-solid phase transitions in Fe nanowires induced by axial strain, L Sandoval and HM Urbassek, NANOTECHNOLOGY, 20, 325704 (2009). (DOI: 10.1088/0957-4484/20/32/325704) (abstract)
Configurational dependence of elastic modulus of metallic glass, YQ Cheng and E Ma, PHYSICAL REVIEW B, 80, 064104 (2009). (DOI: 10.1103/PhysRevB.80.064104) (abstract)
Parallelization of pseudo-particle modeling and its application in simulating gas-solid fluidization, JX Lu and JY Zhang and XW Wang and LM Wang and W Ge, PARTICUOLOGY, 7, 317-323 (2009). (DOI: 10.1016/j.partic.2009.04.003) (abstract)
Size and Chirality Dependent Elastic Properties of Graphene Nanoribbons under Uniaxial Tension, H Zhao and K Min and NR Aluru, NANO LETTERS, 9, 3012-3015 (2009). (DOI: 10.1021/nl901448z) (abstract)
Ion Rejection by Nanoporous Membranes in Pressure-Driven Molecular Dynamics Simulations, K Leung and SB Rempe, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6, 1948-1955 (2009). (DOI: 10.1166/jctn.2009.1250) (abstract)
Transferable Coarse Grain Nonbonded Interaction Model for Amino Acids, R DeVane and W Shinoda and PB Moore and ML Klein, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 2115-2124 (2009). (DOI: 10.1021/ct800441u) (abstract)
A molecular dynamics simulation on surface tension of liquid Ni and Cu, HY Hou and GL Chen and G Chen and YL Shao, COMPUTATIONAL MATERIALS SCIENCE, 46, 516-519 (2009). (DOI: 10.1016/j.commatsci.2009.04.001) (abstract)
Survey of computed grain boundary properties in face-centered cubic metals-II: Grain boundary mobility, DL Olmsted and EA Holm and SM Foiles, ACTA MATERIALIA, 57, 3704-3713 (2009). (DOI: 10.1016/j.actamat.2009.04.015) (abstract)
Thermodynamic Stability and Growth of Guest-Free Clathrate Hydrates: A Low-Density Crystal Phase of Water, LC Jacobson and W Hujo and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 10298-10307 (2009). (DOI: 10.1021/jp903439a) (abstract)
Stress-induced phase transformation and pseudo-elastic/pseudo-plastic recovery in intermetallic Ni-Al nanowires, VK Sutrakar and DR Mahapatra, NANOTECHNOLOGY, 20, 295705 (2009). (DOI: 10.1088/0957-4484/20/29/295705) (abstract)
Nature of Molecular Interactions of Peptides with Gold, Palladium, and Pd-Au Bimetal Surfaces in Aqueous Solution, H Heinz and BL Farmer and RB Pandey and JM Slocik and SS Patnaik and R Pachter and RR Naik, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 9704-9714 (2009). (DOI: 10.1021/ja900531f) (abstract)
Static and dynamic properties of model elastomer with various cross- linking densities: A molecular dynamics study, J Liu and DP Cao and LQ Zhang, JOURNAL OF CHEMICAL PHYSICS, 131, 034903 (2009). (DOI: 10.1063/1.3179691) (abstract)
Coarse-grained ions without charges: Reproducing the solvation structure of NaCl in water using short-ranged potentials, RC DeMille and V Molinero, JOURNAL OF CHEMICAL PHYSICS, 131, 034107 (2009). (DOI: 10.1063/1.3170982) (abstract)
Initial Stages of Aggregation in Aqueous Solutions of Ionic Liquids: Molecular Dynamics Studies, BL Bhargava and ML Klein, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 9499-9505 (2009). (DOI: 10.1021/jp903560y) (abstract)
Shape effects on the yield stress and deformation of silicon nanowires: A molecular dynamics simulation, ZY Yang and ZX Lu and YP Zhao, JOURNAL OF APPLIED PHYSICS, 106, 023537 (2009). (DOI: 10.1063/1.3186619) (abstract)
Packaging of a Polyelectrolyte into a Neutral Spherical Cavity, DA Goldfeld and A Cacciuto, MACROMOLECULES, 42, 4874-4877 (2009). (DOI: 10.1021/ma900373a) (abstract)
Pseudoelasticity of Cu-Zr nanowires via stress-induced martensitic phase transformations, Q Cheng and HA Wu and Y Wang and XX Wang, APPLIED PHYSICS LETTERS, 95, 021911 (2009). (DOI: 10.1063/1.3183584) (abstract)
Atomistic study of the mechanical response of copper nanowires under torsion, S Jiang and HW Zhang and YG Zheng and Z Chen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 42, 135408 (2009). (DOI: 10.1088/0022-3727/42/13/135408) (abstract)
Computational study of the surface properties of aluminum nanoparticles, B Medasani and I Vasiliev, SURFACE SCIENCE, 603, 2042-2046 (2009). (DOI: 10.1016/j.susc.2009.03.025) (abstract)
A fast adaptive load balancing method for parallel particle-based simulations, DL Zhang and CJ Jiang and S Li, SIMULATION MODELLING PRACTICE AND THEORY, 17, 1032-1042 (2009). (DOI: 10.1016/j.simpat.2009.03.003) (abstract)
Yield strength in nanocrystalline Cu during high strain rate deformation, NQ Vo and RS Averback and P Bellon and A Caro, SCRIPTA MATERIALIA, 61, 76-79 (2009). (DOI: 10.1016/j.scriptamat.2009.03.003) (abstract)
First-principles prediction of a metastable crystalline phase of Ga with Cmcm symmetry, M de Koning and A Antonelli and DAC Jara, PHYSICAL REVIEW B, 80, 045209 (2009). (DOI: 10.1103/PhysRevB.80.045209) (abstract)
A molecular dynamics study of twin width, grain size and temperature effects on the toughness of 2D-columnar nanotwinned copper, I Shabib and RE Miller, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17, 055009 (2009). (DOI: 10.1088/0965-0393/17/5/055009) (abstract)
Heterogeneous dislocation nucleation in single crystal copper-antimony solid-solution alloys, RK Rajgarhia and DE Spearot and A Saxena, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17, 055001 (2009). (DOI: 10.1088/0965-0393/17/5/055001) (abstract)
A unified framework and performance benchmark of fourteen multiscale atomistic/continuum coupling methods, RE Miller and EB Tadmor, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17, 053001 (2009). (DOI: 10.1088/0965-0393/17/5/053001) (abstract)
Molecular dynamics simulation of intragranular Xe bubble re-solution in UO2, D Schwen and M Huang and P Bellon and RS Averback, JOURNAL OF NUCLEAR MATERIALS, 392, 35-39 (2009). (DOI: 10.1016/j.jnucmat.2009.03.037) (abstract)
Effect of voids and pressure on melting of nano-particulate and bulk aluminum, P Puri and V Yang, JOURNAL OF NANOPARTICLE RESEARCH, 11, 1117-1127 (2009). (DOI: 10.1007/s11051-008-9505-x) (abstract)
Phase boundary effects on the mechanical deformation of core/shell Cu/Ag nanoparticles, B Zhen and YN Wang and M Qi and EH Williams, JOURNAL OF MATERIALS RESEARCH, 24, 2210-2214 (2009). (DOI: 10.1557/JMR.2009.0263) (abstract)
Atomistic simulation on size-dependent yield strength and defects evolution of metal nanowires, ZY Yang and ZX Lu and YP Zhao, COMPUTATIONAL MATERIALS SCIENCE, 46, 142-150 (2009). (DOI: 10.1016/j.commatsci.2009.02.015) (abstract)
Shear viscosity and diffusion in liquid MgSiO3: Transport properties and implications for terrestrial planet magma oceans, D Nevins and FJ Spera and MS Ghiorso, AMERICAN MINERALOGIST, 94, 975-980 (2009). (DOI: 10.2138/am.2009.3092) (abstract)
Growing correlation length in supercooled water, EB Moore and V Molinero, JOURNAL OF CHEMICAL PHYSICS, 130, 244505 (2009). (DOI: 10.1063/1.3158470) (abstract)
Alpha-Helical Protein Networks Are Self-Protective and Flaw-Tolerant, T Ackbarow and D Sen and C Thaulow and MJ Buehler, PLOS ONE, 4, e6015 (2009). (DOI: 10.1371/journal.pone.0006015) (abstract)
Structure and dynamics of a Gay-Berne liquid crystal confined in cylindrical nanopores, Q Ji and R Lefort and R Busselez and D Morineau, JOURNAL OF CHEMICAL PHYSICS, 130, 234501 (2009). (DOI: 10.1063/1.3148889) (abstract)
Nanoconfined Water in Magnesium-Rich 2:1 Phyllosilicates, NW Ockwig and JA Greathouse and JS Durkin and RT Cygan and LL Daemen and TM Nenoff, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 8155-8162 (2009). (DOI: 10.1021/ja900812m) (abstract)
Stress-induced martensitic phase transformation in Cu-Zr nanowires, VK Sutrakar and DR Mahapatra, MATERIALS LETTERS, 63, 1289-1292 (2009). (DOI: 10.1016/j.matlet.2009.02.064) (abstract)
Molecular dynamics simulation of the energetic reaction between Ni and Al nanoparticles, BJ Henz and T Hawa and M Zachariah, JOURNAL OF APPLIED PHYSICS, 105, 124310 (2009). (DOI: 10.1063/1.3073988) (abstract)
Molecular dynamics investigation on the atomic-scale friction behaviors between copper(001) and diamond(111) surfaces, B Shen and FH Sun, APPLIED SURFACE SCIENCE, 255, 7663-7668 (2009). (DOI: 10.1016/j.apsusc.2009.04.122) (abstract)
Theoretical evidence for a first-order liquid-liquid phase transition in gallium, DAC Jara and MF Michelon and A Antonelli and M de Koning, JOURNAL OF CHEMICAL PHYSICS, 130, 221101 (2009). (DOI: 10.1063/1.3154424) (abstract)
Molecular modeling for calculation of mechanical properties of epoxies with moisture ingress, TC Clancy and SJV Frankland and JA Hinkley and TS Gates, POLYMER, 50, 2736-2742 (2009). (DOI: 10.1016/j.polymer.2009.04.021) (abstract)
Anisotropic Power Law Strain Correlations in Sheared Amorphous 2D Solids, CE Maloney and MO Robbins, PHYSICAL REVIEW LETTERS, 102, 225502 (2009). (DOI: 10.1103/PhysRevLett.102.225502) (abstract)
Molecular Renormalization Group Coarse-Graining of Electrolyte Solutions: Application to Aqueous NaCl and KCl, A Savelyev and GA Papoian, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 7785-7793 (2009). (DOI: 10.1021/jp9005058) (abstract)
Large-scale molecular dynamics simulations of normal shock waves in dilute argon, P Valentini and TE Schwartzentruber, PHYSICS OF FLUIDS, 21, 066101 (2009). (DOI: 10.1063/1.3149866) (abstract)
Nonequilibrium molecular dynamics simulation of the in-plane thermal conductivity of superlattices with rough interfaces, K Termentzidis and P Chantrenne and P Keblinski, PHYSICAL REVIEW B, 79, 214307 (2009). (DOI: 10.1103/PhysRevB.79.214307) (abstract)
Finite-Size Effects in Fe-Nanowire Solid-Solid Phase Transitions: A Molecular Dynamics Approach, L Sandoval and HM Urbassek, NANO LETTERS, 9, 2290-2294 (2009). (DOI: 10.1021/nl9004767) (abstract)
Protected Peptide Nanoparticles: Experiments and Brownian Dynamics Simulations of the Energetics of Assembly, T Chen and SM D'Addio and MT Kennedy and A Swietlow and IG Kevrekidis and AZ Panagiotopoulos and RK Prud'homme, NANO LETTERS, 9, 2218-2222 (2009). (DOI: 10.1021/nl803205c) (abstract)
Shear response of the Sigma 11, < 1 1 0 > {131} symmetric tilt grain boundary studied by molecular dynamics, L Wan and SQ Wang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17, 045008 (2009). (DOI: 10.1088/0965-0393/17/4/045008) (abstract)
Radiation damage in nano-crystalline tungsten: A molecular dynamics simulation, NY Park and PR Cha and YC Kim and HK Seok and SH Han and SC Lee and S Cho and HJ Jung, METALS AND MATERIALS INTERNATIONAL, 15, 447-452 (2009). (DOI: 10.1007/s12540-009-0447-3) (abstract)
Lattice Strain Due to an Atomic Vacancy, SD Li and MS Sellers and C Basaran and AJ Schultz and DA Kofke, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 10, 2798-2808 (2009). (DOI: 10.3390/ijms10062798) (abstract)
Predicting EXAFS signals from shock compressed iron by use of molecular dynamics simulations, A Higginbotham and RC Albers and TC Germann and BL Holian and K Kadau and PS Lomdahl and WJ Murphy and B Nagler and JS Wark, HIGH ENERGY DENSITY PHYSICS, 5, 44-50 (2009). (DOI: 10.1016/j.hedp.2009.02.001) (abstract)
Spreading of liquid droplets on permeable polymeric surfaces, F Pierce and D Perahia and GS Grest, EPL, 86, 64004 (2009). (DOI: 10.1209/0295-5075/86/64004) (abstract)
Implementation of Green's function molecular dynamics: An extension to LAMMPS, LT Kong and G Bartels and C Campana and C Denniston and MH Muser, COMPUTER PHYSICS COMMUNICATIONS, 180, 1004-1010 (2009). (DOI: 10.1016/j.cpc.2008.12.035) (abstract)
Strengthening effects of coherent interfaces in nanoscale metallic bilayers, SN Medyanik and SA Shao, COMPUTATIONAL MATERIALS SCIENCE, 45, 1129-1133 (2009). (DOI: 10.1016/j.commatsci.2009.01.013) (abstract)
Correlation between the elastic modulus and the intrinsic plastic behavior of metallic glasses: The roles of atomic configuration and alloy composition, YQ Cheng and AJ Cao and E Ma, ACTA MATERIALIA, 57, 3253-3267 (2009). (DOI: 10.1016/j.actamat.2009.03.027) (abstract)
Forced chemical mixing in immiscible alloys during severe plastic deformation at elevated temperatures, NQ Vo and S Odunuga and P Bellon and RS Averback, ACTA MATERIALIA, 57, 3012-3019 (2009). (DOI: 10.1016/j.actamat.2009.03.007) (abstract)
A homogeneous nonequilibrium molecular dynamics method for calculating thermal conductivity with a three-body potential, KK Mandadapu and RE Jones and P Papadopoulos, JOURNAL OF CHEMICAL PHYSICS, 130, 204106 (2009). (DOI: 10.1063/1.3141982) (abstract)
Dynamics of a Glassy Polymer Nanocomposite during Active Deformation, RA Riggleman and GN Toepperwein and GJ Papakonstantopoulos and JJ de Pablo, MACROMOLECULES, 42, 3632-3640 (2009). (DOI: 10.1021/ma802865n) (abstract)
Molecular Renormalization Group Coarse-Graining of Polymer Chains: Application to Double-Stranded DNA, A Savelyev and GA Papoian, BIOPHYSICAL JOURNAL, 96, 4044-4052 (2009). (DOI: 10.1016/j.bpj.2009.02.067) (abstract)
Polymer Brushes for Surface Tuning, P Uhlmann and H Merlitz and JU Sommer and M Stamm, MACROMOLECULAR RAPID COMMUNICATIONS, 30, 732-740 (2009). (DOI: 10.1002/marc.200900113) (abstract)
Size and surface orientation effects on thermal expansion coefficient of one-dimensional silicon nanostructures, H Zhao and NR Aluru, JOURNAL OF APPLIED PHYSICS, 105, 104309 (2009). (DOI: 10.1063/1.3126499) (abstract)
Effect of Monomeric Sequence on Mechanical Properties of P(VP-co-HEMA) Hydrogels at Low Hydration, SG Lee and GF Brunello and SS Jang and JH Lee and DG Bucknall, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 6604-6612 (2009). (DOI: 10.1021/jp8058867) (abstract)
Hydroelectric Voltage Generation Based on Water-Filled Single-Walled Carbon Nanotubes, QZ Yuan and YP Zhao, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 6374-+ (2009). (DOI: 10.1021/ja8093372) (abstract)
Nanofluidic Transport in Branching Nanochannels: A Molecular Sieve Based on Y-Junction Nanotubes, L Liu and X Chen, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 6468-6472 (2009). (DOI: 10.1021/jp900721h) (abstract)
Kinetic nucleation model for free expanding water condensation plume simulations, Z Li and JQ Zhong and DA Levin and BJ Garrison, JOURNAL OF CHEMICAL PHYSICS, 130, 174309 (2009). (DOI: 10.1063/1.3129804) (abstract)
Strain controlled thermomutability of single-walled carbon nanotubes, ZP Xu and MJ Buehler, NANOTECHNOLOGY, 20, 185701 (2009). (DOI: 10.1088/0957-4484/20/18/185701) (abstract)
Nanoscale Wetting on Groove-Patterned Surfaces, X Yong and LT Zhang, LANGMUIR, 25, 5045-5053 (2009). (DOI: 10.1021/la804025h) (abstract)
Adsorption of Nonuniformly Charged Fullerene-like Nanoparticles on Planar Polyelectrolyte Brushes in Aqueous Solutions, YY Hu and DP Cao, LANGMUIR, 25, 4965-4972 (2009). (DOI: 10.1021/la804302q) (abstract)
Perimeter length and form factor in two-dimensional polymer melts, H Meyer and T Kreer and M Aichele and A Cavallo and A Johner and J Baschnagel and JP Wittmer, PHYSICAL REVIEW E, 79, 050802 (2009). (DOI: 10.1103/PhysRevE.79.050802) (abstract)
Forces between functionalized silica nanoparticles in solution, JMD Lane and AE Ismail and M Chandross and CD Lorenz and GS Grest, PHYSICAL REVIEW E, 79, 050501 (2009). (DOI: 10.1103/PhysRevE.79.050501) (abstract)
Interatomic potentials for hydrogen in alpha-iron based on density functional theory, A Ramasubramaniam and M Itakura and EA Carter, PHYSICAL REVIEW B, 79, 174101 (2009). (DOI: 10.1103/PhysRevB.79.174101) (abstract)
Molecular dynamics simulation of sphere indentation in a thin copper film, AV Bolesta and VM Fomin, PHYSICAL MESOMECHANICS, 12, 117-123 (2009). (DOI: 10.1016/j.physme.2009.07.003) (abstract)
Sample boundary effect in nanoindentation of nano and microscale surface structures, J Lian and JL Wang and YY Kim and J Greer, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 57, 812-827 (2009). (DOI: 10.1016/j.jmps.2009.01.008) (abstract)
A molecular dynamics simulation study of hydrated sulfonated poly(ether ether ketone) for application to polymer electrolyte membrane fuel cells: Effect of water content, G Brunello and SG Lee and SS Jang and Y Qi, JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY, 1, 033101 (2009). (DOI: 10.1063/1.3138922) (abstract)
Effects of quenching rate on amorphous structures of Cu46Zr54 metallic glass, JT Wang and PD Hodgson and JD Zhang and WY Yan and CH Yang, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 209, 4601-4606 (2009). (DOI: 10.1016/j.jmatprotec.2008.10.048) (abstract)
Effects of Isothermal and Adiabatic Thermal Loadings on Size and Strain Rate Dependence of Copper Nanowire, VK Sutrakar and DR Mahapatra, DEFENCE SCIENCE JOURNAL, 59, 252-259 (2009). (DOI: 10.14429/dsj.59.1518) (abstract)
Molecular dynamics study of size, temperature and strain rate effects on mechanical properties of gold nanofilms, Y Gan and JK Chen, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 95, 357-362 (2009). (DOI: 10.1007/s00339-008-4970-8) (abstract)
Interfacial Structure and Dynamics of Siloxane Systems: PDMS-Vapor and PDMS-Water, AE Ismail and GS Grest and DR Heine and MJ Stevens and M Tsige, MACROMOLECULES, 42, 3186-3194 (2009). (DOI: 10.1021/ma802805y) (abstract)
Molecular Dynamics Simulations of Water Confined between Matched Pairs of Hydrophobic and Hydrophilic Self-Assembled Monolayers, CD Lorenz and JMD Lane and M Chandross and MJ Stevens and GS Grest, LANGMUIR, 25, 4535-4542 (2009). (DOI: 10.1021/la803940b) (abstract)
Molecular dynamics study of scratching velocity dependency in AFM-based nanometric scratching process, JJ Zhang and T Sun and YD Yan and YC Liang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 505, 65-69 (2009). (DOI: 10.1016/j.msea.2008.10.049) (abstract)
Time-Temperature and Time-Concentration Superposition of Nanofilled Elastomers: A Molecular Dynamics Study, J Liu and DP Cao and LQ Zhang and WC Wang, MACROMOLECULES, 42, 2831-2842 (2009). (DOI: 10.1021/ma802744e) (abstract)
Aqueous Solution of bmimPF6: Ion and Solvent Effects on Structure and Dynamics, SG Raju and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 4799-4806 (2009). (DOI: 10.1021/jp8111777) (abstract)
Implementation of a Morse potential to model hydroxyl behavior in phyllosilicates, JA Greathouse and JS Durkin and JP Larentzos and RT Cygan, JOURNAL OF CHEMICAL PHYSICS, 130, 134713 (2009). (DOI: 10.1063/1.3103886) (abstract)
Toward a Simple Molecular Understanding of Sum Frequency Generation at Air-Water Interfaces, J Noah-Vanhoucke and JD Smith and PL Geissler, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 4065-4074 (2009). (DOI: 10.1021/jp805928h) (abstract)
Water Modeled As an Intermediate Element between Carbon and Silicon, V Molinero and EB Moore, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 4008-4016 (2009). (DOI: 10.1021/jp805227c) (abstract)
Raman Spectroscopic Study on the Solvation of p-Aminobenzonitrile in Supercritical Water and Methanol, K Osawa and T Hamamoto and T Fujisawa and M Terazima and H Sato and Y Kimura, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 3143-3154 (2009). (DOI: 10.1021/jp8111606) (abstract)
Are nanotwinned structures in fcc metals optimal for strength, ductility and grain stability?, Y Kulkarni and RJ Asaro and D Farkas, SCRIPTA MATERIALIA, 60, 532-535 (2009). (DOI: 10.1016/j.scriptamat.2008.12.007) (abstract)
Strengthening and toughening by interface-mediated slip transfer reaction in nanotwinned copper, YG Zheng and J Lu and HW Zhang and Z Chen, SCRIPTA MATERIALIA, 60, 508-511 (2009). (DOI: 10.1016/j.scriptamat.2008.11.039) (abstract)
Conformational change path between closed and open forms of C2 domain of coagulation factor V on a two-dimensional free-energy surface, S Wu and CJ Lee and LG Pedersen, PHYSICAL REVIEW E, 79, 041909 (2009). (DOI: 10.1103/PhysRevE.79.041909) (abstract)
Parallel algorithm for spin and spin-lattice dynamics simulations, PW Ma and CH Woo, PHYSICAL REVIEW E, 79, 046703 (2009). (DOI: 10.1103/PhysRevE.79.046703) (abstract)
Strong asymmetric effect of lattice mismatch on epilayer structure in thin-film deposition, PY Hsiao and ZH Tsai and JH Huang and GP Yu, PHYSICAL REVIEW B, 79, 155414 (2009). (DOI: 10.1103/PhysRevB.79.155414) (abstract)
Anomalous heat conduction in polyethylene chains: Theory and molecular dynamics simulations, A Henry and G Chen, PHYSICAL REVIEW B, 79, 144305 (2009). (DOI: 10.1103/PhysRevB.79.144305) (abstract)
Enabling Ultrahigh Plastic Flow and Work Hardening in Twinned Gold Nanowires, C Deng and F Sansoz, NANO LETTERS, 9, 1517-1522 (2009). (DOI: 10.1021/nl803553b) (abstract)
Mechanism for the Pseudoelastic Behavior of FCC Shape Memory Nanowires, X Guo and W Liang and M Zhou, EXPERIMENTAL MECHANICS, 49, 183-190 (2009). (DOI: 10.1007/s11340-008-9173-x) (abstract)
Graphitization as a precursor to wear of diamond in machining pure iron: A molecular dynamics investigation, R Narulkar and S Bukkapatnam and LM Raff and R Komanduri, COMPUTATIONAL MATERIALS SCIENCE, 45, 358-366 (2009). (DOI: 10.1016/j.commatsci.2008.10.007) (abstract)
Transport properties and induced voltage in the structure of water- filled single-walled boron-nitrogen nanotubes, QZ Yuan and YP Zhao, BIOMICROFLUIDICS, 3, 022411 (2009). (DOI: 10.1063/1.3158618) (abstract)
Theoretical Processing in Understanding the Structures and Properties of Layered Double Hydroxides, ZM Ni and Q Xu and GX Pan and JH Mao, ACTA PHYSICO-CHIMICA SINICA, 25, 792-805 (2009). (DOI: 10.3866/PKU.WHXB20090420) (abstract)
Ab initio molecular dynamics simulations of properties of a-Al2O3/vacuum and a-ZrO2/vacuum vs a-Al2O3/Ge(100)(2x1) and a-ZrO2/Ge(100)(2x1) interfaces, EA Chagarov and AC Kummel, JOURNAL OF CHEMICAL PHYSICS, 130, 124717 (2009). (DOI: 10.1063/1.3078035) (abstract)
Nanoscale Brushes: How to Build a Smart Surface Coating, H Merlitz and GL He and CX Wu and JU Sommer, PHYSICAL REVIEW LETTERS, 102, 115702 (2009). (DOI: 10.1103/PhysRevLett.102.115702) (abstract)
Free Energy Barrier for Molecular Motions in Bistable 2Rotaxane Molecular Electronic Devices, H Kim and WA Goddard and SS Jang and WR Dichtel and JR Heath and JF Stoddart, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 2136-2143 (2009). (DOI: 10.1021/jp809213m) (abstract)
Effect of Tail Architecture on Self-Assembly of Amphiphiles for Polymeric Micelles, LS Cheng and DP Cao, LANGMUIR, 25, 2749-2756 (2009). (DOI: 10.1021/la803839t) (abstract)
Slip velocity and velocity inversion in a cylindrical Couette flow, S Kim, PHYSICAL REVIEW E, 79, 036312 (2009). (DOI: 10.1103/PhysRevE.79.036312) (abstract)
Martensitic transformation of Cu on Ag(001) and Cu on Au(001) studied with classical molecular dynamics, ZS Pereira and EZ da Silva, PHYSICAL REVIEW B, 79, 115404 (2009). (DOI: 10.1103/PhysRevB.79.115404) (abstract)
Nanoindentation of thin films: Simulations and experiments, AK Nair and MJ Cordill and D Farkas and WW Gerberich, JOURNAL OF MATERIALS RESEARCH, 24, 1135-1141 (2009). (DOI: 10.1557/JMR.2009.0136) (abstract)
Molecular dynamics study of crystal plasticity during nanoindentation in Ni nanowires, V Dupont and F Sansoz, JOURNAL OF MATERIALS RESEARCH, 24, 948-956 (2009). (DOI: 10.1557/JMR.2009.0103) (abstract)
Nanoscale Materials Modelling Using Neural Networks, N Asproulis and D Drikakis, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6, 514-518 (2009). (DOI: 10.1166/jctn.2009.1062) (abstract)
Modeling the separation of macromolecules: A review of current computer simulation methods, GW Slater and C Holm and MV Chubynsky and HW de Haan and A Dube and K Grass and OA Hickey and C Kingsburry and D Sean and TN Shendruk and LX Nhan, ELECTROPHORESIS, 30, 792-818 (2009). (DOI: 10.1002/elps.200800673) (abstract)
Effect of material properties on liquid metal embrittlement in the Al- Ga system, HS Nam and DJ Srolovitz, ACTA MATERIALIA, 57, 1546-1553 (2009). (DOI: 10.1016/j.actamat.2008.11.041) (abstract)
Statistical mechanics of sum frequency generation spectroscopy for the liquid-vapor interface of dilute aqueous salt solutions, J Noah- Vanhoucke and JD Smith and PL Geissler, CHEMICAL PHYSICS LETTERS, 470, 21-27 (2009). (DOI: 10.1016/j.cplett.2009.01.028) (abstract)
Molecular dynamics simulation of mixed matrix nanocomposites containing polyimide and polyhedral oligomeric silsesquioxane (POSS), Y Yani and MH Lamm, POLYMER, 50, 1324-1332 (2009). (DOI: 10.1016/j.polymer.2008.12.045) (abstract)
An idealized polyhedral model and geometric structure for silicon nanotubes, RKF Lee and BJ Cox and JM Hill, JOURNAL OF PHYSICS-CONDENSED MATTER, 21, 075301 (2009). (DOI: 10.1088/0953-8984/21/7/075301) (abstract)
Strain distributions and electronic property modifications in Si/Ge axial nanowire heterostructures, JG Swadener and ST Picraux, JOURNAL OF APPLIED PHYSICS, 105, 044310 (2009). (DOI: 10.1063/1.3077293) (abstract)
Molecular Dynamics Simulations of Solvation and Kink Site Formation at the {001} Barite-Water Interface, AG Stack, JOURNAL OF PHYSICAL CHEMISTRY C, 113, 2104-2110 (2009). (DOI: 10.1021/jp8062993) (abstract)
Shear thinning of nanoparticle suspensions, PJ in't Veld and MK Petersen and GS Grest, PHYSICAL REVIEW E, 79, 021401 (2009). (DOI: 10.1103/PhysRevE.79.021401) (abstract)
Atomistic simulations of crystal-melt interfaces in a model binary alloy: Interfacial free energies, adsorption coefficients, and excess entropy, CA Becker and DL Olmsted and M Asta and JJ Hoyt and SM Foiles, PHYSICAL REVIEW B, 79, 054109 (2009). (DOI: 10.1103/PhysRevB.79.054109) (abstract)
Interconnection networks for parallel molecular dynamics simulation based on hamiltonian cubic symmetric topology, K Kutnar and U Borstnik and D Marusic and D Janezic, JOURNAL OF MATHEMATICAL CHEMISTRY, 45, 372-385 (2009). (DOI: 10.1007/s10910-008-9412-5) (abstract)
The role of dislocations in the growth of nanosized voids in ductile failure of metals, MA Meyers and S Traiviratana and VA Lubarda and DJ Benson and EM Bringa, JOM, 61, 35-41 (2009). (DOI: 10.1007/s11837-009-0025-7) (abstract)
Interatomic potential for copper-antimony in dilute solid-solution alloys and application to single crystal dislocation nucleation, RK Rajgarhia and DE Spearot and A Saxena, COMPUTATIONAL MATERIALS SCIENCE, 44, 1258-1264 (2009). (DOI: 10.1016/j.commatsci.2008.08.021) (abstract)
Coupled effect of size, strain rate, and temperature on the shape memory of a pentagonal Cu nanowire, VK Sutrakar and DR Mahapatra, NANOTECHNOLOGY, 20, 045701 (2009). (DOI: 10.1088/0957-4484/20/4/045701) (abstract)
Asymmetrical reorientation of bimetallic core-shell nanowires, F Ma and SL Ma and KW Xu and PK Chu, NANOTECHNOLOGY, 20, 045601 (2009). (DOI: 10.1088/0957-4484/20/4/045601) (abstract)
Liquid crystal nanodroplets in solution, WM Brown and MK Petersen and SJ Plimpton and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 130, 044901 (2009). (DOI: 10.1063/1.3058435) (abstract)
Roles of grain boundary and dislocations at different deformation stages of nanocrystalline copper under tension, YG Zheng and HW Zhang and Z Chen and C Lu and YW Mai, PHYSICS LETTERS A, 373, 570-574 (2009). (DOI: 10.1016/j.physleta.2008.12.019) (abstract)
Sodium Diffusion through Aluminum-Doped Zeolite BEA System: Effect of Water Solvation, H Kim and WQ Deng and WA Goddard and SS Jang and ME Davis and YS Yan, JOURNAL OF PHYSICAL CHEMISTRY C, 113, 819-826 (2009). (DOI: 10.1021/jp804873s) (abstract)
Structure, Dimensions, and Entanglement Statistics of Long Linear Polyethylene Chains, K Foteinopoulou and NC Karayiannis and M Laso and M Kroger, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 442-455 (2009). (DOI: 10.1021/jp808287s) (abstract)
Electronic Structure of Disordered Conjugated Polymers: Polythiophenes, N Vukmirovic and LW Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 409-415 (2009). (DOI: 10.1021/jp808360y) (abstract)
Cole-Davidson dynamics of simple chain models, TC Dotson and J Budzien and JD Mccoy and DB Adolf, JOURNAL OF CHEMICAL PHYSICS, 130, 024903 (2009). (DOI: 10.1063/1.3050105) (abstract)
Reversibly Switchable Polymer Brushes with Hydrophobic/Hydrophilic Behavior: A Langevin Dynamics Study, H Merlitz and GL He and JU Sommer and CX Wu, MACROMOLECULES, 42, 445-451 (2009). (DOI: 10.1021/ma8019877) (abstract)
Materials properties of clay nanocomposites: onset of negative Poisson ratio in large-scale molecular dynamics simulation, JL Suter and PV Coveney, SOFT MATTER, 5, 3896-3904 (2009). (DOI: 10.1039/b907590a) (abstract)
Aqueous solutions of imidazolium ionic liquids: molecular dynamics studies, BL Bhargava and ML Klein, SOFT MATTER, 5, 3475-3480 (2009). (DOI: 10.1039/b908046e) (abstract)
Computer simulation study of the materials properties of intercalated and exfoliated poly(ethylene)glycol clay nanocomposites, JL Suter and PV Coveney, SOFT MATTER, 5, 2239-2251 (2009). (DOI: 10.1039/b822666k) (abstract)
Non-bonded force field for the interaction between metals and organic molecules: a case study of olefins on aluminum, LT Kong and C Denniston and MH Muser and Y Qi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 10195-10203 (2009). (DOI: 10.1039/b906874k) (abstract)
Nanoclusters of room temperature ionic liquids: a molecular dynamics simulation study, SS Sarangi and BL Bhargava and S Balasubramanian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 8745-8751 (2009). (DOI: 10.1039/b908339a) (abstract)
Mechanisms of water infiltration into conical hydrophobic nanopores, L Liu and JB Zhao and CY Yin and PJ Culligan and X Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 6520-6524 (2009). (DOI: 10.1039/b905641f) (abstract)
Multiscale modeling of emergent materials: biological and soft matter, T Murtola and A Bunker and I Vattulainen and M Deserno and M Karttunen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 1869-1892 (2009). (DOI: 10.1039/b818051b) (abstract)
Tensile deformation of fcc Ni as described by an EAM potential, D Farkas and L Patrick, PHILOSOPHICAL MAGAZINE, 89, 3435-3450 (2009). (DOI: 10.1080/14786430903299329) (abstract)
Composition-dependent interatomic potentials: A systematic approach to modelling multicomponent alloys, B Sadigh and P Erhart and A Stukowski and A Caro, PHILOSOPHICAL MAGAZINE, 89, 3371-3391 (2009). (DOI: 10.1080/14786430903292373) (abstract)
Atomistic simulations of cross-slip nucleation at screw dislocation intersections in face-centered cubic nickel, SI Rao and DM Dimiduk and JA El-Awady and TA Parthasarathy and MD Uchic and C Woodward, PHILOSOPHICAL MAGAZINE, 89, 3351-3369 (2009). (DOI: 10.1080/14786430903286201) (abstract)
Explicit Treatment of Hydrogen Atoms in Thermal Simulations of Polyethylene, A Henry and G Chen, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 13, 99-108 (2009). (DOI: 10.1080/15567260902834707) (abstract)
Molecular dynamics simulation of the kinetic sintering of Ni and Al nanoparticles, BJ Henz and T Hawa and M Zachariah, MOLECULAR SIMULATION, 35, 804-811 (2009). (DOI: 10.1080/08927020902818021) (abstract)
Assessing how metal-carbon interactions affect the structure of supported platinum nanoparticles, BH Morrow and A Striolo, MOLECULAR SIMULATION, 35, 795-803 (2009). (DOI: 10.1080/08927020902787812) (abstract)
Formation of micelles in aqueous solutions of a room temperature ionic liquid: a study using coarse grained molecular dynamics, BL Bhargava and ML Klein, MOLECULAR PHYSICS, 107, 393-401 (2009). (DOI: 10.1080/00268970902810283) (abstract)
Modeling of graphene-polymer interfacial mechanical behavior using molecular dynamics, AP Awasthi and DC Lagoudas and DC Hammerand, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17, 015002 (2009). (DOI: 10.1088/0965-0393/17/1/015002) (abstract)
Properties of exponential many-body interatomic potentials, A Ostapovets and V Paidar, KOVOVE MATERIALY-METALLIC MATERIALS, 47, 193-199 (2009). (abstract)
Mesoscale flow and heat transfer modelling and its application to liquid and gas flows, N Asproulis and M Kalweit and E Shapiro and D Drikakis, JOURNAL OF NANOPHOTONICS, 3, 031960 (2009). (DOI: 10.1117/1.3269638) (abstract)
Determining materials properties of natural composites using molecular simulation, RL Anderson and HC Greenwell and JL Suter and PV Coveney and MA Thyveetil, JOURNAL OF MATERIALS CHEMISTRY, 19, 7251-7262 (2009). (DOI: 10.1039/b909119j) (abstract)
Emergence of nanoscale order in room temperature ionic liquids: simulation of symmetric 1,3-didecylimidazolium hexafluorophosphate, SG Raju and S Balasubramanian, JOURNAL OF MATERIALS CHEMISTRY, 19, 4343-4347 (2009). (DOI: 10.1039/b901018a) (abstract)
Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals, JL Suter and RL Anderson and HC Greenwell and PV Coveney, JOURNAL OF MATERIALS CHEMISTRY, 19, 2482-2493 (2009). (DOI: 10.1039/b820445d) (abstract)
Molecular models and simulations of layered materials, RT Cygan and JA Greathouse and H Heinz and AG Kalinichev, JOURNAL OF MATERIALS CHEMISTRY, 19, 2470-2481 (2009). (DOI: 10.1039/b819076c) (abstract)
Spherical Nanoparticle-Substrate Adhesion Interaction Simulations Utilizing Molecular Dynamics, MDM Peri and C Cetinkaya, JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY, 23, 1723-1738 (2009). (DOI: 10.1163/016942409X12489445844354) (abstract)
Alternative ways of coupling particle behaviour with fluid dynamics in mineral processing, DH Gao and J Herbst, INTERNATIONAL JOURNAL OF COMPUTATIONAL FLUID DYNAMICS, 23, 109-118 (2009). (DOI: 10.1080/10618560902754932) (abstract)
Numerical study of segregation using multiscale models, J Sun and H Xiao and DH Gao, INTERNATIONAL JOURNAL OF COMPUTATIONAL FLUID DYNAMICS, 23, 81-92 (2009). (DOI: 10.1080/10618560902736491) (abstract)
Deformation and Stability of Copper Nanowires under Bending, YG Zheng and HW Zhang and Z Chen and S Jiang, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 7, 205-215 (2009). (DOI: 10.1615/IntJMultCompEng.v7.i3.40) (abstract)
A Study on the Collapse of Self-Similar Hardening Behavior of Nanostructures, Y Gan and Z Chen, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 7, 195-204 (2009). (DOI: 10.1615/IntJMultCompEng.v7.i3.30) (abstract)
Molecular-dynamics simulation of iron premelting at high pressures, SV Starikov and VV Stegailov, DOKLADY PHYSICS, 54, 1-5 (2009). (DOI: 10.1134/S1028335809010017) (abstract)
Molecular dynamics insight into the cointercalation of hexadecyltrimethyl-ammonium and acetate ions into smectites, X Liu and XC Lu and RC Wang and HQ Zhou and SJ Xu, AMERICAN MINERALOGIST, 94, 143-150 (2009). (DOI: 10.2138/am.2009.2887) (abstract)
A Molecular Dynamics Study of the Influence of Atomic Scale Interfaces on the Coefficient of Thermal Expansion of Composite Materials, G Khare and N Chandra, THERMAL CONDUCTIVITY 29: THERMAL EXPANSION 17, 29, 582-592 (2008). (abstract)
Generation of Realistic Amorphous Al(2)O(3) And ZrO(2) Samples By Hybrid Classical and First-Principle Molecular Dynamics Simulations, EA Chagarov and AC Kummel, SIGE, GE, AND RELATED COMPOUNDS 3: MATERIALS, PROCESSING, AND DEVICES, 16, 773-785 (2008). (DOI: 10.1149/1.2986837) (abstract)
Developing improved MD codes for understanding processive cellulases, MF Crowley and EC Uberbacher and CL Brooks and RC Walker and MR Nimlos and ME Himmel, SCIDAC 2008: SCIENTIFIC DISCOVERY THROUGH ADVANCED COMPUTING, 125, 012049 (2008). (DOI: 10.1088/1742-6596/125/1/012049) (abstract)
Peridynamics for multiscale materials modeling, E Askari and F Bobaru and RB Lehoucq and ML Parks and SA Silling and O Weckner, SCIDAC 2008: SCIENTIFIC DISCOVERY THROUGH ADVANCED COMPUTING, 125, 012078 (2008). (DOI: 10.1088/1742-6596/125/1/012078) (abstract)
Structure and Dynamics of Squalane Films on Solid Surfaces, M Tsige and SS Patnaik, PROCEEDINGS OF THE HPCMP USERS GROUP CONFERENCE 2008, 252-+ (2008). (DOI: 10.1109/DoD.HPCMP.UGC.2008.29) (abstract)
Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Simulations of the Effects of Chirality and Diameter on the Pullout Force in a Carbon Nanotube Bundle, DL Majure and RW Haskins and NJ Lee and RM Ebeling and RS Maier and CP Marsh and AJ Bednar and RA Kirgan and CR Welch and CF Cornwell, PROCEEDINGS OF THE HPCMP USERS GROUP CONFERENCE 2008, 201-+ (2008). (DOI: 10.1109/DoD.HPCMP.UGC.2008.76) (abstract)
Critical Carbon Nanotube Length in Fibers, CF Cornwell and D Majure and R Haskins and NJ Lee and R Ebeling and R Maier and C Marsh and A Bednar and R Kirgan and CR Welch, PROCEEDINGS OF THE HPCMP USERS GROUP CONFERENCE 2008, 180-+ (2008). (DOI: 10.1109/DoD.HPCMP.UGC.2008.75) (abstract)
Reassessing Polymer Lifetime Prediction Methods with Improved Characterization and Diagnostics, R Maxwell and S Chinn and R Gee and B Balazs and N Lacevic and J Herberg and E Gjersing and M Patel and H Wheeler and M Wilson, POLYMER DURABILITY AND RADIATION EFFECTS, 978, 2-15 (2008). (abstract)
Influence of grain boundary character on nanocrystalline plasticity, MA Tschopp and S Tiwari and S Chosh and DL McDowell, PLASTICITY, FAILURE AND FATIGUE IN STRUCTURAL MATERIALS-FROM MACRO TO NANO: PROCEEDINGS OF THE HAEL MUGHRABI HONORARY SYMPOSIUM, 215-220 (2008). (abstract)
Atomistic simulations of dislocation nucleation at copper grain boundaries under uniaxial tension and compression, CJ Tucker and MA Tschopp and DL McDowell, PLASTICITY, FAILURE AND FATIGUE IN STRUCTURAL MATERIALS-FROM MACRO TO NANO: PROCEEDINGS OF THE HAEL MUGHRABI HONORARY SYMPOSIUM, 141-146 (2008). (abstract)
Asynchronous parallel molecular dynamics simulations, J Mederski and L Mikulski and P Bala, PARALLEL PROCESSING AND APPLIED MATHEMATICS, 4967, 439-446 (2008). (abstract)
Aspects of a Parallel Molecular Dynamics Software for Nano-Fluidics, M Bernreuther and M Buchholz and HJ Bungartz, PARALLEL COMPUTING: ARCHITECTURES, ALGORITHMS AND APPLICATIONS, 15, 53-+ (2008). (abstract)
Molecular Dynamics Study on Thermodynamical Properties of Bulk Silicon Under Strain, H Zhao and NR Aluru, NSTI NANOTECH 2008, VOL 3, TECHNICAL PROCEEDINGS: MICROSYSTEMS, PHOTONICS, SENSORS, FLUIDICS, MODELING, AND SIMULATION, 651-+ (2008). (abstract)
Molecular Dynamics Study of Ballistic Rearrangement of Surface Atoms during High Energy Ion Bombardment on Pd (001) Surface, SP Kim and KR Lee, NSTI NANOTECH 2008, VOL 1, TECHNICAL PROCEEDINGS: MATERIALS, FABRICATION, PARTICLES, AND CHARACTERIZATION, 495-+ (2008). (abstract)
A NEMD STUDY OF THE THERMAL CONDUCTIVITY AND SURFACE ROUGHNESS OF SILICON THIN FILMS, TM Chang and CC Weng and MJ Huang, MICRONANO2008-2ND INTERNATIONAL CONFERENCE ON INTEGRATION AND COMMERCIALIZATION OF MICRO AND NANOSYSTEMS, PROCEEDINGS, 459-465 (2008). (abstract)
Planar defects on (112) in BCC crystals, A Ostapovets and V Paidar, MATERIALS STRUCTURE & MICROMECHANICS OF FRACTURE V, 567-568, 69-72 (2008). (DOI: 10.4028/www.scientific.net/MSF.567-568.69) (abstract)
Asymmetric Interactions in Symmetric Multi-core Systems: Analysis, Enhancements and Evaluation, T Scogland and P Balaji and W Feng and G Narayanaswamy, INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS, 716-+ (2008). (abstract)
Can Software Reliability Outperform Hardware Reliability on High Performance Interconnects? A Case Study with MPI over InfiniBand, MJ Koop and R Kumar and DK Panda, ICS'08: PROCEEDINGS OF THE 2008 ACM INTERNATIONAL CONFERENCE ON SUPERCOMPUTING, 145-154 (2008). (abstract)
REVIEW OF MATHEMATICAL MODELS FOR PEBBLE DYNAMICS, WP Hu and XT Yang and SY Jiang, ICONE16: PROCEEDING OF THE 16TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING - 2008, VOL 2, 719-727 (2008). (abstract)
Molecular modeling of hydrogen bonding fluids: Formic acid and ethanol+R227ea, T Schnabel and B Eckl and YL Huang and J Vrabec and H Hasse, HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '07, 573-+ (2008). (DOI: 10.1007/978-3-540-74739-0_39) (abstract)
Experimental Evaluation of Molecular Dynamics Simulations on Multi-core Systems, SR Alam and PK Agarwal and SS Hampton and H Ong, HIGH PERFORMANCE COMPUTING - HIPC 2008, PROCEEDINGS, 5374, 131-141 (2008). (DOI: 10.1007/978-3-540-89894-8_15) (abstract)
Uniaxial compression behavior of bulk nano-twinned gold from molecular dynamics simulation, C Deng and F Sansoz, FUNDAMENTALS OF NANOINDENTATION AND NANOTRIBOLOGY IV, 1049, 141-146 (2008). (abstract)
Molecular simulations of nanoparticles in an explicit solvent, GS Grest and PJ in't Veld and JB Lechman, COMPLEX SYSTEMS-BOOK 1, 982, 304-311 (2008). (abstract)
Application of discrete molecular dynamics to protein folding and aggregation, SV Buldyrev, ASPECTS OF PHYSICAL BIOLOGY: BIOLOGICAL WATER, PROTEIN SOLUTIONS, TRANSPORT AND REPLICATION, 752, 97-131 (2008). (DOI: 10.1007/978-3-540-78765-5-5) (abstract)
Atomistic modeling size dependence of nano-voided copper yielding under uniaxial tension, KJ Zhao and C Chen, ADVANCES IN HETEROGENEOUS MATERIAL MECHANICS 2008, 338-341 (2008). (abstract)
Numerical analysis of nanograin collision by classical molecular dynamics, N Ohnishi and EM Bringa and BA Remington and G Gilmer and R Minich and Y Yamaguchi and AGGM Tielens, 5TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA2007), 112, 042017 (2008). (DOI: 10.1088/1742-6596/112/4/042017) (abstract)
MUPHY: A parallel high performance multi physics/scale code, M Bernaschi and S Succi and M Fyta and E Kaxiras and S Melchionna and JK Sircar, 2008 IEEE INTERNATIONAL SYMPOSIUM ON PARALLEL & DISTRIBUTED PROCESSING, VOLS 1-8, 2937-+ (2008). (abstract)
Impact of multicores on large-scale molecular dynamics simulations, SR Alam and PK Agarwal and SS Hampton and H Ong and JS Vetter, 2008 IEEE INTERNATIONAL SYMPOSIUM ON PARALLEL & DISTRIBUTED PROCESSING, VOLS 1-8, 544-550 (2008). (abstract)
High-Throughput Pairwise Point Interactions in Anton, a Specialized Machine for Molecular Dynamics Simulation, RH Larson and JK Salmon and RO Dror and MM Deneroff and C Young and JP Grossman and YB Shan and JL Klepeis and DE Shaw, 2008 IEEE 14TH INTERNATIONAL SYMPOSIUM ON HIGH PEFORMANCE COMPUTER ARCHITECTURE, 303-314 (2008). (abstract)
An improved molecular dynamics algorithm for the larger momentum molecular system, DTW Lin and CY Yang and RY Wang and YC Hu, 2008 3RD IEEE INTERNATIONAL CONFERENCE ON NANO/MICRO ENGINEERED AND MOLECULAR SYSTEMS, VOLS 1-3, 397-401 (2008). (abstract)
Simulation of liquid Rb by the methods of classical and first-principle molecular dynamics and statistical geometrical analysis of the atomic structure models using the Voronoi-Delaunay method, AG Vorontsov and AA Mirzoev and D Kuts and BR Gelchinski and AA Mirzoev, 13TH INTERNATIONAL CONFERENCE ON LIQUID AND AMORPHOUS METALS, 98 (2008). (DOI: 10.1088/1742-6596/98/4/042023) (abstract)
Multiscale simulation of nanoindentation on Ni (100) thin film, CT Wang and SR Jian and JSC Jang and YS Lai and PF Yang, APPLIED SURFACE SCIENCE, 255, 3240-3250 (2008). (DOI: 10.1016/j.apsusc.2008.09.034) (abstract)
Polyelectrolyte-Macroion Complexation in 1:1 and 3:1 Salt Contents: A Brownian Dynamics Study, J Yang and R Ni and DP Cao and WC Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 16505-16516 (2008). (DOI: 10.1021/jp807596v) (abstract)
Coarse-Grained Simulations of Rapid Assembly Kinetics for Polystyrene- b-poly(ethylene oxide) Copolymers in Aqueous Solutions, T Chen and AP Hynninen and RK Prud'homme and IG Kevrekidis and AZ Panagiotopoulos, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 16357-16366 (2008). (DOI: 10.1021/jp805826a) (abstract)
Structural and Dielectric Properties of Quartz-Water Interfaces, MCF Wander and AE Clark, JOURNAL OF PHYSICAL CHEMISTRY C, 112, 19986-19994 (2008). (DOI: 10.1021/jp803642c) (abstract)
High Resolution Approach to the Native State Ensemble Kinetics and Thermodynamics, S Wu and PI Zhuravlev and GA Papoian, BIOPHYSICAL JOURNAL, 95, 5524-5532 (2008). (DOI: 10.1529/biophysj.108.136697) (abstract)
Nanobending of nanowires: A molecular dynamics study, YD Yan and JJ Zhang and T Sun and WD Fei and YC Liang and S Dong, APPLIED PHYSICS LETTERS, 93, 241901 (2008). (DOI: 10.1063/1.3046790) (abstract)
Edge-Stress-Induced Warping of Graphene Sheets and Nanoribbons, VB Shenoy and CD Reddy and A Ramasubramaniam and YW Zhang, PHYSICAL REVIEW LETTERS, 101, 245501 (2008). (DOI: 10.1103/PhysRevLett.101.245501) (abstract)
Packing of poly(tetrafluoroethylene) in the liquid state: Molecular dynamics simulation and theory, M Tsige and JG Curro and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 129, 214901 (2008). (DOI: 10.1063/1.3030610) (abstract)
High Thermal Conductivity of Single Polyethylene Chains Using Molecular Dynamics Simulations, A Henry and G Chen, PHYSICAL REVIEW LETTERS, 101, 235502 (2008). (DOI: 10.1103/PhysRevLett.101.235502) (abstract)
Modelling of strain fields in quantum wires with continuum methods and molecular statics, JJ Ramsey and E Pan and PW Chung, JOURNAL OF PHYSICS-CONDENSED MATTER, 20, 485215 (2008). (DOI: 10.1088/0953-8984/20/48/485215) (abstract)
Limits of hardness at the nanoscale: Molecular dynamics simulations, NQ Vo and RS Averback and P Bellon and A Caro, PHYSICAL REVIEW B, 78, 241402 (2008). (DOI: 10.1103/PhysRevB.78.241402) (abstract)
MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations, T Verstraelen and M Van Houteghem and V Van Speybroeck and M Waroquier, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 48, 2414-2424 (2008). (DOI: 10.1021/ci800233y) (abstract)
Amorphous Inclusions in Irradiated Silicon and Their Effects on Material and Device Properties, JW Palko and JR Srour, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 55, 2992-2999 (2008). (DOI: 10.1109/TNS.2008.2006751) (abstract)
Premelting of iron at high pressures under conditions of contact with amorphous argon, SV Starikov and VV Stegailov, HIGH TEMPERATURE, 46, 795-799 (2008). (DOI: 10.1134/S0018151X08060096) (abstract)
Implementing peridynamics within a molecular dynamics code, ML Parks and RB Lehoucq and SJ Plimpton and SA Silling, COMPUTER PHYSICS COMMUNICATIONS, 179, 777-783 (2008). (DOI: 10.1016/j.cpc.2008.06.011) (abstract)
Atomistic simulations of tension-compression asymmetry in dislocation nucleation for copper grain boundaries, MA Tschopp and GJ Tucker and DL McDowell, COMPUTATIONAL MATERIALS SCIENCE, 44, 351-362 (2008). (DOI: 10.1016/j.commatsci.2008.03.041) (abstract)
Molecular Simulation of the Influence of Interface Faceting on the Shock Sensitivity of a Model Plastic Bonded Explosive, YF Shi and DW Brenner, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 14898-14904 (2008). (DOI: 10.1021/jp805690w) (abstract)
Computer simulations of biaxial nematics, R Berardi and L Muccioli and S Orlandi and M Ricci and C Zannoni, JOURNAL OF PHYSICS-CONDENSED MATTER, 20, 463101 (2008). (DOI: 10.1088/0953-8984/20/46/463101) (abstract)
A Molecular Dynamics Study of Alkaline Earth Metal-Chloride Complexation in Aqueous Solution, JP Larentzos and LJ Criscenti, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 14243-14250 (2008). (DOI: 10.1021/jp802771w) (abstract)
Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12-6 and 9-6 Lennard-Jones Potentials, H Heinz and RA Vaia and BL Farmer and RR Naik, JOURNAL OF PHYSICAL CHEMISTRY C, 112, 17281-17290 (2008). (DOI: 10.1021/jp801931d) (abstract)
Theoretical and computational hierarchical nanomechanics of protein materials: Deformation and fracture, MJ Buehler and S Keten and T Ackbarow, PROGRESS IN MATERIALS SCIENCE, 53, 1101-1241 (2008). (DOI: 10.1016/j.pmatsci.2008.06.002) (abstract)
Performance characteristics of biomolecular simulations on high-end systems with multi-core processors, SR Alam and PK Agarwal and JS Vetter, PARALLEL COMPUTING, 34, 640-651 (2008). (DOI: 10.1016/j.parco.2008.05.003) (abstract)
Elasticity Size Effects in ZnO Nanowires-A Combined Experimental- Computational Approach, R Agrawal and B Peng and EE Gdoutos and HD Espinosa, NANO LETTERS, 8, 3668-3674 (2008). (DOI: 10.1021/nl801724b) (abstract)
Probing Peptide Nanotube Self-Assembly at a Liquid-Liquid Interface with Coarse-Grained Molecular Dynamics, E Khurana and RH DeVane and A Kohlmeyer and ML Klein, NANO LETTERS, 8, 3626-3630 (2008). (DOI: 10.1021/nl801564m) (abstract)
Size effects in indentation response of thin films at the nanoscale: A molecular dynamics study, AK Nair and E Parker and P Gaudreau and D Farkas and RD Kriz, INTERNATIONAL JOURNAL OF PLASTICITY, 24, 2016-2031 (2008). (DOI: 10.1016/j.ijplas.2008.01.007) (abstract)
Atomic-Level Investigation for Surface Characteristics in a Co-Cu Multilayer System: Molecular Dynamics Simulation, BH Kim and YC Chung, IEEE TRANSACTIONS ON MAGNETICS, 44, 2903-2906 (2008). (DOI: 10.1109/TMAG.2008.2001520) (abstract)
Nanoparticle formation by crosslinking a macromolecule, JW Liu and ME Mackay and PM Duxbury, EPL, 84, 46001 (2008). (DOI: 10.1209/0295-5075/84/46001) (abstract)
Accelerating molecular dynamics simulations using Graphics Processing Units with CUDA, WG Liu and B Schmidt and G Voss and W Muller-Wittig, COMPUTER PHYSICS COMMUNICATIONS, 179, 634-641 (2008). (DOI: 10.1016/j.cpc.2008.05.008) (abstract)
Computational Techniques at the Organic-Inorganic Interface in Biomineralization, JH Harding and DM Duffy and ML Sushko and PM Rodger and D Quigley and JA Elliott, CHEMICAL REVIEWS, 108, 4823-4854 (2008). (DOI: 10.1021/cr078278y) (abstract)
Molecular dynamics simulations of shock compression of nickel: From monocrystals to nanocrystals, HN Jarmakani and EM Bringa and P Erhart and BA Remington and YM Wang and NQ Vo and MA Meyers, ACTA MATERIALIA, 56, 5584-5604 (2008). (DOI: 10.1016/j.actamat.2008.07.052) (abstract)
Effects of pressure on structure and dynamics of model elastomers: A molecular dynamics study, J Liu and SZ Wu and DP Cao and LQ Zhang, JOURNAL OF CHEMICAL PHYSICS, 129, 154905 (2008). (DOI: 10.1063/1.2996009) (abstract)
Strain-driven grain boundary motion in nanocrystalline materials, D Farkas and S Mohanty and J Monk, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 493, 33-40 (2008). (DOI: 10.1016/j.msea.2007.06.095) (abstract)
Rheological study of polymer flow past rough surfaces with slip boundary conditions, A Niavarani and NV Priezjev, JOURNAL OF CHEMICAL PHYSICS, 129, 144902 (2008). (DOI: 10.1063/1.2988496) (abstract)
Electrophoresis of ssDNA through nanoelectrode gaps from molecular dynamics: Impact of gap width and chain length, CM Payne and XC Zhao and PT Cummings, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 12851-12858 (2008). (DOI: 10.1021/jp802258v) (abstract)
Dislocation-assisted grain growth in nanocrystalline copper under large deformation, XL Ma and W Yang, SCRIPTA MATERIALIA, 59, 792-795 (2008). (DOI: 10.1016/j.scriptamat.2008.06.022) (abstract)
Grain boundary motion assisted via radiation cascades in bcc Fe, C Campana and KP Boyle and RE Miller, PHYSICAL REVIEW B, 78, 134114 (2008). (DOI: 10.1103/PhysRevB.78.134114) (abstract)
Solid-liquid phase equilibria from free-energy perturbation calculations, S Angioletti-Uberti and M Asta and MW Finnis and PD Lee, PHYSICAL REVIEW B, 78, 134203 (2008). (DOI: 10.1103/PhysRevB.78.134203) (abstract)
Atomistic simulation of the effect of Ga on crack tip opening in Al bicrystals, S Namilae and B Radhakrishnan and JR Morris, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 16, 075001 (2008). (DOI: 10.1088/0965-0393/16/7/075001) (abstract)
Effect of atomic scale plasticity on hydrogen diffusion in iron: Quantum mechanically informed and on-the-fly kinetic Monte Carlo simulations, A Ramasubramaniam and M Itakura and M Ortiz and EA Carter, JOURNAL OF MATERIALS RESEARCH, 23, 2757-2773 (2008). (DOI: 10.1557/JMR.2008.0340) (abstract)
Asperity contacts at the nanoscale: Comparison of Ru and Au, A Fortini and MI Mendelev and S Buldyrev and D Srolovitz, JOURNAL OF APPLIED PHYSICS, 104, 074320 (2008). (DOI: 10.1063/1.2991301) (abstract)
Double bilayers and transmembrane gradients: A molecular dynamics study of a highly charged peptide, EJ Denning and TB Woolf, BIOPHYSICAL JOURNAL, 95, 3161-3173 (2008). (DOI: 10.1529/biophysj.108.134049) (abstract)
Sample shape and temperature strongly influence the yield strength of metallic nanopillars, A Cao and E Ma, ACTA MATERIALIA, 56, 4816-4828 (2008). (DOI: 10.1016/j.actamat.2008.05.044) (abstract)
Computational exploration of polymer nanocomposite mechanical property modification via cross-linking topology, N Lacevic and RH Gee and A Saab and R Maxwell, JOURNAL OF CHEMICAL PHYSICS, 129, 124903 (2008). (DOI: 10.1063/1.2980044) (abstract)
Surface-controlled dislocation multiplication in metal micropillars, CR Weinberger and W Cai, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 105, 14304-14307 (2008). (DOI: 10.1073/pnas.0806118105) (abstract)
A molecular dynamics study of epoxy-based networks: Cross-linking procedure and prediction of molecular and material properties, V Varshney and SS Patnaik and AK Roy and BL Farmer, MACROMOLECULES, 41, 6837-6842 (2008). (DOI: 10.1021/ma801153e) (abstract)
Nanopatterns in tethered membranes of weakly charged chains with hydrophobic backbones, DS Zhang and MO de la Cruz, MACROMOLECULES, 41, 6612-6614 (2008). (DOI: 10.1021/ma8011619) (abstract)
Molecular dynamics simulations of nanoscratching of 3C SiC, A Noreyan and JG Amar, WEAR, 265, 956-962 (2008). (DOI: 10.1016/j.wear.2008.02.020) (abstract)
Role of host layer flexibility in DNA guest intercalation revealed by computer simulation of layered nanomaterials, MA Thyveetil and PV Coveney and HC Greenwell and JL Suter, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 12485-12495 (2008). (DOI: 10.1021/ja8037068) (abstract)
Effect of the bridging conformation of polyelectrolytes on the static and dynamic behavior of macroions, YY Hu and R Ni and DP Cao and WC Wang, LANGMUIR, 24, 10138-10144 (2008). (DOI: 10.1021/la801957j) (abstract)
Unsteady nanoscale thermal transport across a solid-fluid interface, G Balasubramanian and S Banerjee and IK Puri, JOURNAL OF APPLIED PHYSICS, 104, 064306 (2008). (DOI: 10.1063/1.2978245) (abstract)
Molecular structure and dynamics in thin water films at the silica and graphite surfaces, D Argyris and NR Tummala and A Striolo and DR Cole, JOURNAL OF PHYSICAL CHEMISTRY C, 112, 13587-13599 (2008). (DOI: 10.1021/jp803234a) (abstract)
Atomistic simulation study of the structure and dynamics of a faceted crystal-melt interface, D Buta and M Asta and JJ Hoyt, PHYSICAL REVIEW E, 78, 031605 (2008). (DOI: 10.1103/PhysRevE.78.031605) (abstract)
Nanoscale fluid transport: Size and rate effects, X Chen and GX Cao and AJ Han and VK Punyamurtula and L Liu and PJ Culligan and T Kim and Y Qiao, NANO LETTERS, 8, 2988-2992 (2008). (DOI: 10.1021/nl802046b) (abstract)
Coarse-grained molecular dynamics simulations of ionic polymer networks, TE Dirama and V Varshney and KL Anderson and JA Shumaker and JA Johnson, MECHANICS OF TIME-DEPENDENT MATERIALS, 12, 205-220 (2008). (DOI: 10.1007/s11043-008-9058-5) (abstract)
Effects of polymer modification on properties and microstructure of model asphalt systems, LQ Zhang and ML Greenfield, ENERGY & FUELS, 22, 3363-3375 (2008). (DOI: 10.1021/ef700699p) (abstract)
Accurate and efficient methods for modeling colloidal mixtures in an explicit solvent using molecular dynamics, PJ in't Veld and SJ Plimpton and GS Grest, COMPUTER PHYSICS COMMUNICATIONS, 179, 320-329 (2008). (DOI: 10.1016/j.cpc.2008.03.005) (abstract)
Void growth in metals: Atomistic calculations, S Traiviratana and EM Bringa and DJ Benson and MA Meyers, ACTA MATERIALIA, 56, 3874-3886 (2008). (DOI: 10.1016/j.actamat.2008.03.047) (abstract)
Nonaffine deformation of inherent structure as a static signature of cooperativity in supercooled liquids, E Del Gado and P Ilg and M Kroger and HC Ottinger, PHYSICAL REVIEW LETTERS, 101, 095501 (2008). (DOI: 10.1103/PhysRevLett.101.095501) (abstract)
Hydrogen-bond dynamics for water confined in carbon tetrachloride- acetone mixtures, NR Tummala and A Striolo, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 10675-10683 (2008). (DOI: 10.1021/jp803511f) (abstract)
Atomistic simulation of the sorption of small gas molecules in polyisobutylene, G Tsolou and VG Mavrantzas and ZA Makrodimitri and IG Economou and R Gani, MACROMOLECULES, 41, 6228-6238 (2008). (DOI: 10.1021/ma8007652) (abstract)
Formation of stable ultra-thin pentagon Cu nanowires under high strain rate loading, VK Sutrakar and DR Mahapatra, JOURNAL OF PHYSICS- CONDENSED MATTER, 20, 335206 (2008). (DOI: 10.1088/0953-8984/20/33/335206) (abstract)
Chain expulsion out of dense polymer brushes, H Merlitz and GL He and JU Sommer and CX Wu, MACROMOLECULAR THEORY AND SIMULATIONS, 17, 171-179 (2008). (DOI: 10.1002/mats.200700075) (abstract)
Conformation of a spherical polyelectrolyte brush in the presence of oppositely charged linear polyelectrolytes, R Ni and DP Cao and WC Wang and A Jusufi, MACROMOLECULES, 41, 5477-5484 (2008). (DOI: 10.1021/ma800827x) (abstract)
Engineering molecular mechanics: an efficient static high temperature molecular simulation technique, AK Subramaniyan and CT Sun, NANOTECHNOLOGY, 19, 285706 (2008). (DOI: 10.1088/0957-4484/19/28/285706) (abstract)
The importance of polarizability in the modeling of solubility: Quantifying the effect of solute polarizability on the solubility of small nonpolar solutes in popular models of water, PJ Dyer and H Docherty and PT Cummings, JOURNAL OF CHEMICAL PHYSICS, 129, 024508 (2008). (DOI: 10.1063/1.2953324) (abstract)
Molecular dynamics of ionic transport and electrokinetic effects in realistic silica channels, CD Lorenz and PS Crozier and JA Anderson and A Travesset, JOURNAL OF PHYSICAL CHEMISTRY C, 112, 10222-10232 (2008). (DOI: 10.1021/jp711510k) (abstract)
Surface instabilities of monodisperse and densely grafted polymer brushes, H Merlitz and GL He and CX Wu and JU Sommer, MACROMOLECULES, 41, 5070-5072 (2008). (DOI: 10.1021/ma800163a) (abstract)
Atomic-scale time and space resolution of terahertz frequency acoustic waves, EJ Reed and MR Armstrong and KY Kim and JH Glownia, PHYSICAL REVIEW LETTERS, 101, 014302 (2008). (DOI: 10.1103/PhysRevLett.101.014302) (abstract)
Alternating starvation of dislocations during plastic yielding in metallic nanowires, A Cao and YG Wei and SX Mao, SCRIPTA MATERIALIA, 59, 219-222 (2008). (DOI: 10.1016/j.scriptamat.2008.03.010) (abstract)
Molecular dynamics simulations of the Debye-Waller effect in shocked copper, WJ Murphy and A Higginbotham and JS Wark and N Park, PHYSICAL REVIEW B, 78, 014109 (2008). (DOI: 10.1103/PhysRevB.78.014109) (abstract)
Metastability of multitwinned Ag nanorods: Molecular dynamics study, J Monk and JJ Hoyt and D Farkas, PHYSICAL REVIEW B, 78, 024112 (2008). (DOI: 10.1103/PhysRevB.78.024112) (abstract)
Shock-induced shear bands in an energetic molecular crystal: Application of shock-front absorbing boundary conditions to molecular dynamics simulations, MJ Cawkwell and TD Sewell and LQ Zheng and DL Thompson, PHYSICAL REVIEW B, 78, 014107 (2008). (DOI: 10.1103/PhysRevB.78.014107) (abstract)
Non-Equilibrium Molecular Dynamics Simulation of Nanojet Injection with Adaptive-Spatial Decomposition Parallel Algorithm, HH Shin and WS Yoon, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 8, 3661-3673 (2008). (DOI: 10.1166/jnn.2008.012) (abstract)
ZEOBUILDER: A GUI toolkit for the construction of complex molecular structures on the nanoscale with building blocks, T Verstraelen and V Van Speybroeck and M Waroquier, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 48, 1530-1541 (2008). (DOI: 10.1021/ci8000748) (abstract)
Continuum interpretation of virial stress in molecular simulations, AK Subramaniyan and CT Sun, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 45, 4340-4346 (2008). (DOI: 10.1016/j.ijsolstr.2008.03.016) (abstract)
Parallel computing experiences with CUDA, M Garland and S Le Grand and J Nickolls and J Anderson and J Hardwick and S Morton and E Phillips and Y Zhang and V Volkov, IEEE MICRO, 28, 13-27 (2008). (DOI: 10.1109/MM.2008.57) (abstract)
Molecular dynamics simulation of the water structure in nano-pores between kaolinite (001) surfaces, XC Lu and XD Liu and LY Zhang and Q Liu and K Yang, GEOCHIMICA ET COSMOCHIMICA ACTA, 72, A571-A571 (2008). (abstract)
Simulation of the mechanical strength of a single collagen molecule, PJ Veld and MJ Stevens, BIOPHYSICAL JOURNAL, 95, 33-39 (2008). (DOI: 10.1529/biophysj.107.120659) (abstract)
Evolution of displacements and strains in sheared amorphous solids, CE Maloney and MO Robbins, JOURNAL OF PHYSICS-CONDENSED MATTER, 20, 244128 (2008). (DOI: 10.1088/0953-8984/20/24/244128) (abstract)
Molecular simulation of the carbon nanotube growth mode during catalytic synthesis, S Banerjee and S Naha and IK Puri, APPLIED PHYSICS LETTERS, 92, 233121 (2008). (DOI: 10.1063/1.2945798) (abstract)
Interfacial properties of semifluorinated alkane diblock copolymers, F Pierce and M Tsige and O Borodin and D Perahia and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 128, 214903 (2008). (DOI: 10.1063/1.2924120) (abstract)
Water penetration of damaged self-assembled monolayers, JMD Lane and M Chandross and CD Lorenz and MJ Stevens and GS Grest, LANGMUIR, 24, 5734-5739 (2008). (DOI: 10.1021/la703492j) (abstract)
An examination of surface stress effects and deformation mechanisms in Al-Cu nanowires, B Zheng and YN Wang and M Qi and CL Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 16, 045005 (2008). (DOI: 10.1088/0965-0393/16/4/045005) (abstract)
Thermodynamic and mechanical properties of epoxy resin DGEBF crosslinked with DETDA by molecular dynamics, JL Tack and DM Ford, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 26, 1269-1275 (2008). (DOI: 10.1016/j.jmgm.2007.12.001) (abstract)
Accelerating molecular dynamics simulations with reconfigurable computers, R Scrofano and MB Gokhale and F Trouw and VK Prasanna, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 19, 764-778 (2008). (DOI: 10.1109/TPDS.2007.70777) (abstract)
A biophysical perspective on the cellulosome: new opportunities for biomass conversion, SY Ding and Q Xu and M Crowley and Y Zeng and M Nimlos and R Lamed and EA Bayer and ME Himmel, CURRENT OPINION IN BIOTECHNOLOGY, 19, 218-227 (2008). (DOI: 10.1016/j.copbio.2008.04.008) (abstract)
Nanoparticle ordering via functionalized block copolymers in solution, R Sknepnek and JA Anderson and MH Lamm and J Schmalian and A Travesset, ACS NANO, 2, 1259-1265 (2008). (DOI: 10.1021/nn8001449) (abstract)
An all-atom simulation study of the ordering of liquid squalane near a solid surface, M Tsige and SS Patnaik, CHEMICAL PHYSICS LETTERS, 457, 357-361 (2008). (DOI: 10.1016/j.cplett.2008.04.026) (abstract)
On Brownian dynamics simulation of nanoparticle aggregation, S Markutsya and S Subramaniam and RD Vigil and RO Fox, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 47, 3338-3345 (2008). (DOI: 10.1021/ie0711168) (abstract)
Water in nanoconfinement between hydrophilic self-assembled monolayers, JMD Lane and M Chandross and MJ Stevens and GS Grest, LANGMUIR, 24, 5209-5212 (2008). (DOI: 10.1021/la704005v) (abstract)
Platinum nanoparticles on carbonaceous materials: the effect of support geometry on nanoparticle mobility, morphology, and melting, BH Morrow and A Striolo, NANOTECHNOLOGY, 19, 195711 (2008). (DOI: 10.1088/0957-4484/19/19/195711) (abstract)
Rheological complexity in simple chain models, TC Dotson and JV Heffernan and J Budzien and KT Dotson and F Avila and DT Limmer and DT Mccoy and JD Mccoy and DB Adolf, JOURNAL OF CHEMICAL PHYSICS, 128, 184905 (2008). (DOI: 10.1063/1.2912054) (abstract)
Micellar crystals in solution from molecular dynamics simulations, JA Anderson and CD Lorenz and A Travesset, JOURNAL OF CHEMICAL PHYSICS, 128, 184906 (2008). (DOI: 10.1063/1.2913522) (abstract)
Molecular simulation of the effect of temperature and architecture on polyethylene barrier properties, P Gestoso and NC Karayiannis, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 5646-5660 (2008). (DOI: 10.1021/jp073676q) (abstract)
Coupling strategies for hybrid molecular-continuum simulation methods, M Kalweit and D Drikakis, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 222, 797-806 (2008). (DOI: 10.1243/09544062JMES716) (abstract)
Grain boundary effects on plastic deformation and fracture mechanisms in Cu nanowires: Molecular dynamics simulations, A Cao and YG Wei and E Ma, PHYSICAL REVIEW B, 77, 195429 (2008). (DOI: 10.1103/PhysRevB.77.195429) (abstract)
Reconsideration of continuum thermomechanical quantities in atomic scale simulations, EB Webb and JA Zimmerman and SC Seel, MATHEMATICS AND MECHANICS OF SOLIDS, 13, 221-266 (2008). (DOI: 10.1177/1081286507086899) (abstract)
Influence of single crystal orientation on homogeneous dislocation nucleation under uniaxial loading, MA Tschopp and DL McDowell, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 56, 1806-1830 (2008). (DOI: 10.1016/j.jmps.2007.11.012) (abstract)
Molecular dynamics study on nanoparticle diffusion in polymer melts: A test of the Stokes-Einstein law, J Liu and DP Cao and LQ Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 112, 6653-6661 (2008). (DOI: 10.1021/jp800474t) (abstract)
General purpose molecular dynamics simulations fully implemented on graphics processing units, JA Anderson and CD Lorenz and A Travesset, JOURNAL OF COMPUTATIONAL PHYSICS, 227, 5342-5359 (2008). (DOI: 10.1016/j.jcp.2008.01.047) (abstract)
Molecular dynamics simulations of dislocations and nanocrystals, D Stewart and KS Cheong, CURRENT APPLIED PHYSICS, 8, 494-497 (2008). (DOI: 10.1016/j.cap.2007.10.044) (abstract)
Molecular dynamics study of liquid metal infiltration during brazing, EB Webb and JJ Hoyt, ACTA MATERIALIA, 56, 1802-1812 (2008). (DOI: 10.1016/j.actamat.2007.12.060) (abstract)
Molecular simulation of permeation through alkyl-functionalized mesoporous ceramic membranes, T Aydogmus and DM Ford, JOURNAL OF MEMBRANE SCIENCE, 314, 173-182 (2008). (DOI: 10.1016/j.memsci.2008.01.047) (abstract)
Self-assembled ordered polymer nanocomposites directed by attractive particles, CD Knorowski and JA Anderson and A Travesset, JOURNAL OF CHEMICAL PHYSICS, 128, 164903 (2008). (DOI: 10.1063/1.2907744) (abstract)
Simulation of the adsorption of nucleotide monophosphates on carbon nanotubes in aqueous solution, AL Frischknecht and MG Martin, JOURNAL OF PHYSICAL CHEMISTRY C, 112, 6271-6278 (2008). (DOI: 10.1021/jp077522m) (abstract)
Molecular dynamics analysis of multiple site growth and coalescence effects on homogeneous and heterogeneous nucleations, D Suh and W Yoon and M Shibahara and S Jung, JOURNAL OF CHEMICAL PHYSICS, 128, 154523 (2008). (DOI: 10.1063/1.2904459) (abstract)
Force field validation for molecular dynamics simulations of IRMOF-1 and other isoreticular zinc carboxylate coordination polymers, JA Greathouse and MD Allendorf, JOURNAL OF PHYSICAL CHEMISTRY C, 112, 5795-5802 (2008). (DOI: 10.1021/jp076853w) (abstract)
Enhancement in hydrogen storage in carbon nanotubes under modified conditions, S Banerjee and IK Puri, NANOTECHNOLOGY, 19, 155702 (2008). (DOI: 10.1088/0957-4484/19/15/155702) (abstract)
Review of fluid slip over superhydrophobic surfaces and its dependence on the contact angle, RS Voronov and DV Papavassiliou and LL Lee, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 47, 2455-2477 (2008). (DOI: 10.1021/ie0712941) (abstract)
Computer simulation study of the structural stability and materials properties of DNA-intercalated layered double hydroxides, MA Thyveetil and PV Coveney and HC Greenwell and JL Suter, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 4742-4756 (2008). (DOI: 10.1021/ja077679s) (abstract)
Surface tension and surface orientation of perfluorinated alkanes, M Tsige and GS Grest, JOURNAL OF PHYSICAL CHEMISTRY C, 112, 5029-5035 (2008). (DOI: 10.1021/jp710678w) (abstract)
Quantitative description of plastic deformation in nanocrystalline Cu: Dislocation glide versus grain boundary sliding, NQ Vo and RS Averback and P Bellon and S Odunuga and A Caro, PHYSICAL REVIEW B, 77, 134108 (2008). (DOI: 10.1103/PhysRevB.77.134108) (abstract)
Computer simulation of architectural and molecular weight effects on the assembly of amphiphilic linear-dendritic block copolymers in solution, NW Suek and MH Lamm, LANGMUIR, 24, 3030-3036 (2008). (DOI: 10.1021/la703006w) (abstract)
The angle of repose of spherical grains in granular Hele-Shaw cells: a molecular dynamics study, H Maleki and F Ebrahimi and EN Oskoee, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, P04026 (2008). (DOI: 10.1088/1742-5468/2008/04/P04026) (abstract)
Molecular dynamics study on low-energy sputtering properties of MgO surfaces, HS Ahn and TE Kim and E Cho and M Ji and CK Lee and S Han and Y Cho and C Kim, JOURNAL OF APPLIED PHYSICS, 103, 073518 (2008). (DOI: 10.1063/1.2899182) (abstract)
Effects of layer-charge distribution on the thermodynamic and microscopic properties of Cs-smectite, XD Liu and XC Lu and RC Wang and HQ Zhou, GEOCHIMICA ET COSMOCHIMICA ACTA, 72, 1837-1847 (2008). (DOI: 10.1016/j.gca.2008.01.028) (abstract)
Discrete element simulation of liquid-particle flows, K Apostolou and AN Hrymak, COMPUTERS & CHEMICAL ENGINEERING, 32, 841-856 (2008). (DOI: 10.1016/j.compchemeng.2007.03.018) (abstract)
Interface-induced pseudoelastic behavior in Bi-metal multilayer nanowires, F Ma and SL Ma and KW Xu and PK Chu, APPLIED PHYSICS LETTERS, 92, 123103 (2008). (DOI: 10.1063/1.2902293) (abstract)
Factors influencing deformation stability of binary glasses, P Murali and U Ramamurty and VB Shenoy, JOURNAL OF CHEMICAL PHYSICS, 128, 104508 (2008). (DOI: 10.1063/1.2839300) (abstract)
Surface stability of platinum nanoparticles surrounded by high-index facets, F Ma and SL Ma and KW Xu and PK Chu, JOURNAL OF PHYSICAL CHEMISTRY C, 112, 3247-3251 (2008). (DOI: 10.1021/jp077324v) (abstract)
Hydrogen bonding and binding of polybasic residues with negatively charged mixed lipid monolayers, CD Lorenz and J Faraudo and A Travesset, LANGMUIR, 24, 1654-1658 (2008). (DOI: 10.1021/la703550t) (abstract)
Granular flow in a rapidly rotated system with fixed walls, EI Corwin, PHYSICAL REVIEW E, 77, 031308 (2008). (DOI: 10.1103/PhysRevE.77.031308) (abstract)
Melting and vaporization of Cu and Ni films during electron-beam heating, JA Sanchez and MP Menguc, JOURNAL OF APPLIED PHYSICS, 103, 054316 (2008). (DOI: 10.1063/1.2890423) (abstract)
An evaluation of the oak ridge national laboratory Cray XT3, SR Alam and RF Barrett and MR Fahey and JA Kuehn and OEB Messer and RT Mills and PC Roth and JS Vetter and PH Worley, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 22, 52-80 (2008). (DOI: 10.1177/1094342007085019) (abstract)
Parallel algorithms for molecular dynamics with induction forces, JH Li and ZW Zhou and RJ Sadus, COMPUTER PHYSICS COMMUNICATIONS, 178, 384-392 (2008). (DOI: 10.1016/j.cpc.2007.09.012) (abstract)
Role of counterion condensation in the self-assembly of SDS surfactants at the water-graphite interface, NR Tummala and A Striolo, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 1987-2000 (2008). (DOI: 10.1021/jp077678m) (abstract)
Aqueous electrolytes near hydrophobic surfaces: Dynamic effects of ion specificity and hydrodynamic slip, DM Huang and C Cottin-Bizonne and C Ybert and L Bocquet, LANGMUIR, 24, 1442-1450 (2008). (DOI: 10.1021/la7021787) (abstract)
Simulations of nanotribology with realistic probe tip models, M Chandross and CD Lorenz and MJ Stevens and GS Grest, LANGMUIR, 24, 1240-1246 (2008). (DOI: 10.1021/la702323y) (abstract)
Molecular dynamics simulation of ss-DNA translocation between copper nanoelectrodes incorporating electrode charge dynamics, CM Payne and X Zhao and L Vlcek and PT Cummings, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 1712-1717 (2008). (DOI: 10.1021/jp077483e) (abstract)
Large-scale numerical investigation of solids mixing in a V-blender using the discrete element method, A Lemieux and G Leonard and J Doucet and LA Leclaire and F Viens and J Chaouki and F Bertrand, POWDER TECHNOLOGY, 181, 205-216 (2008). (DOI: 10.1016/j.powtec.2006.12.009) (abstract)
Mechano-chemical stability of gold nanoparticles coated with alkanethiolate SAMs, BJ Henz and T Hawa and MR Zachariah, LANGMUIR, 24, 773-783 (2008). (DOI: 10.1021/la7024473) (abstract)
Simulated anchoring of a nematic liquid crystal at a polymer surface, MB Hamaneh and PL Taylor, PHYSICAL REVIEW E, 77, 021707 (2008). (DOI: 10.1103/PhysRevE.77.021707) (abstract)
Atomistic calculations of interface elastic properties in noncoherent metallic bilayers, C Mi and S Jun and DA Kouris and SY Kim, PHYSICAL REVIEW B, 77, 075425 (2008). (DOI: 10.1103/PhysRevB.77.075425) (abstract)
Molecular dynamics study of size effects and deformation of thin films due to nanoindentation, AK Nair and D Farkas and RD Kriz, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 24, 239-248 (2008). (abstract)
Formation of two conjoint fivefold deformation twins in copper nanowires with molecular dynamics simulation, YG Zheng and HW Zhang and Z Chen and L Wang and ZQ Zhang and JB Wang, APPLIED PHYSICS LETTERS, 92, 041913 (2008). (DOI: 10.1063/1.2839581) (abstract)
Heterogeneous directional mobility in the early stages of polymer crystallization, N Lacevic and LE Fried and RH Gee, JOURNAL OF CHEMICAL PHYSICS, 128, 014903 (2008). (DOI: 10.1063/1.2813896) (abstract)
Coarse-grained molecular modeling of non-ionic surfactant self- assembly, W Shinoda and R DeVane and ML Klein, SOFT MATTER, 4, 2454-2462 (2008). (DOI: 10.1039/b808701f) (abstract)
Aqueous divalent metal-nitrate interactions: hydration versus ion pairing, M Xu and JP Larentzos and M Roshdy and LJ Criscenti and HC Allen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10, 4793-4801 (2008). (DOI: 10.1039/b807090n) (abstract)
Molecular dynamics studies of nanoconfined water in clinoptilolite and heulandite zeolites, NW Ockwig and RT Cygan and LJ Criscenti and TM Nenoff, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10, 800-807 (2008). (DOI: 10.1039/b711949f) (abstract)
Relating biophysical properties across scales, E Flenner and F Marga and A Neagu and L Kosztin and G Forgacs, MULTISCALE MODELING OF DEVELOPMENTAL SYSTEMS, 81, 461-483 (2008). (DOI: 10.1016/S0070-2153(07)81016-7) (abstract)
Non-equilibrium molecular dynamics study of nanoscale thermal contact resistance, H Xiang and PX Jiang and QX Liu, MOLECULAR SIMULATION, 34, 679-687 (2008). (DOI: 10.1080/08927020802101700) (abstract)
Dislocation nucleation in Sigma 3 asymmetric tilt grain boundaries, MA Tschopp and DL McDowell, INTERNATIONAL JOURNAL OF PLASTICITY, 24, 191-217 (2008). (DOI: 10.1016/j.ijplas.2007.02.010) (abstract)
Parallel multiscale modeling of biopolymer dynamics with hydrodynamic correlations, M Fyta and J Sircar and E Kaxiras, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 6, 25-37 (2008). (DOI: 10.1615/IntJMultCompEng.v6.i1.30) (abstract)
Blue Matter: Scaling of N-body simulations to one atom per node, BG Fitch and A Rayshubskiy and M Eleftheriou and TJC Ward and ME Giampapa and MC Pitman and JW Pitera and WC Swope and RS Germain, IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 52, 145-158 (2008). (DOI: 10.1147/rd.521.0145) (abstract)
Molecular dynamics simulations of homogeneous solids using multi- layered structures, FA Gilabert and A Castellanos, EPL, 83, 10003 (2008). (DOI: 10.1209/0295-5075/83/10003) (abstract)
Blue Matter: Scaling of N-body simulations to one atom per node, BG Fitch and A Rayshubskiy and M Eleftheriou and TJC Ward and M Giampapa and MC Pitman and J Pitera and WC Swope and RS Germain, COMPUTATIONAL MODELING OF MEMBRANE BILAYERS, 60, 159-180 (2008). (DOI: 10.1016/S1063-5823(08)00006-9) (abstract)
Understanding behavior of machining interface and dielectric molecular medium in nanoscale electro-machining, V Kalyanasundaram and KR Virwani and DE Spearot and AP Malshe and KP Rajurkar, CIRP ANNALS-MANUFACTURING TECHNOLOGY, 57, 199-202 (2008). (DOI: 10.1016/j.cirp.2008.03.011) (abstract)
RECENT ADVANCES IN THE FIELD OF INTEGRAL EQUATION THEORIES: BRIDGE FUNCTIONS AND APPLICATIONS TO CLASSICAL FLUIDS, JM Bomont, ADVANCES IN CHEMICAL PHYSICS, VOL 139, 139, 1-83 (2008). (DOI: 10.1002/9780470259498.ch1) (abstract)
Coherent THz frequency radiation from shock waves: A new ultrafast strain wave detection mechanism, EJ Reed and MR Armstrong and KY Kim and JH Glownia, SHOCK COMPRESSION OF CONDENSED MATTER - 2007, PTS 1 AND 2, 955, 1121-+ (2007). (abstract)
Void growth in single and bicrystalline metals: Atomistic calculations, S Traiviratana and EM Bringa and DJ Benson and MA Meyers, SHOCK COMPRESSION OF CONDENSED MATTER - 2007, PTS 1 AND 2, 955, 343-+ (2007). (abstract)
Atomistic simulation of plasticity and fracture of crystalline and polycrystalline metals under high strain rate, GE Norman and AY Kuksin and VV Stegailov and AV Yanilkin, SHOCK COMPRESSION OF CONDENSED MATTER - 2007, PTS 1 AND 2, 955, 329-334 (2007). (abstract)
Temperature measurements of shocked crystals by use of nanosecond X-ray diffraction, WJ Murphy and A Higginbotham and JS Wark and N Parkt, SHOCK COMPRESSION OF CONDENSED MATTER - 2007, PTS 1 AND 2, 955, 325-+ (2007). (abstract)
Advanced characterization and numerical simulation of indentation induced damage in hard sandstone, HJ Jun and NV Bangaru and GI Block and V Gupta, ROCK MECHANICS: MEETING SOCIETY'S CHALLENGES AND DEMANDS, VOLS 1 AND 2: VOL: FUNDAMENTALS, NEW TECHNOLOGIES & NEW IDEAS; VOL 2: CASE HISTORIES, 647-+ (2007). (DOI: 10.1201/NOE0415444019-c79) (abstract)
Molecular dynamics study of alkanethiolate self-assembled monolayer coated gold nanoparticle, BJ Henz and MR Zachairah, PROCEEDINGS OF THE HPCMP USERS GROUP CONFERENCE 2007, 185-+ (2007). (abstract)
Dislocation-assisted grain growth in nanocrystalline copper under large deformation, XL Ma and HT Wang and W Yang, IUTAM SYMPOSIUM ON MECHANICAL BEHAVIOR AND MICRO-MECHANICS OF NANOSTRUCTURED MATERIALS, 144, 11-+ (2007). (abstract)
Segregation of particulate material using the discrete element method, H Alkhaldi and P Eberhard, IUTAM SYMPOSIUM ON COMPUTATIONAL METHODS IN CONTACT MECHANICS, 3, 341-+ (2007). (DOI: 10.1007/978-1-4020-6405-0_21) (abstract)
An Inspector/Executor based strategy to efficiently parallelize N-body simulation programs on shared memory systems, JA Lorenzo and JL Albin and DE Singh, ISPDC 2007: SIXTH INTERNATIONAL SYMPOSIUM ON PARALLEL AND DISTRIBUTED COMPUTING, PROCEEDINGS, 45-+ (2007). (abstract)
Anton, a Special-Purpose Machine for Molecular Dynamics Simulation, DE Shaw and MM Deneroff and RO Dror and JS Kuskin and RH Larson and JK Salmon and C Young and B Batson and KJ Bowers and JC Chao and MP Eastwood and J Gagliardo and JP Grossman and CR Ho and DJ Ierardi and I Kolossvary and JL Klepeis and T Layman and C McLeavey and MA Moraes and R Mueller and EC Priest and YB Shan and J Spengler and M Theobald and B Towles and SC Wang, ISCA'07: 34TH ANNUAL INTERNATIONAL SYMPOSIUM ON COMPUTER ARCHITECTURE, CONFERENCE PROCEEDINGS, 1-12 (2007). (abstract)
Molecular modeling of hydrogen bonding fluids: Monomethylamine, dimethylamine, and water revised, T Schnabel and J Vrabec and H Hasse, HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '06, 515-525 (2007). (DOI: 10.1007/978-3-540-36183-1_37) (abstract)
A novel force matrix transformation with optimal load-balance for 3-body potential based parallel Molecular Dynamics using atom- decomposition in a heterogeneous cluster environment, JV Sumanth and D Swanson and H Jiang, HIGH PERFORMANCE COMPUTING - HIPC 2007, PROCEEDINGS, 4873, 552-565 (2007). (abstract)
Molecular dynamics simulations on commodity GPUs with CUDA, WG Liu and B Schmidt and G Voss and W Muller-Wittig, HIGH PERFORMANCE COMPUTING - HIPC 2007, PROCEEDINGS, 4873, 185-+ (2007). (abstract)
Adaptive Load-Balancing for Force-Decomposition Based 3-Body Molecular Dynamics Simulations in A Heterogeneous Distributed Environment with Variable Number of Processors, JV Sumanth and DR Swanson and H Jiang, 2007 INTERNATIONAL CONFERENCE ON PARALLEL PROCESSING WORKSHOPS (ICPP), 196-205 (2007). (abstract)
Zero-Copy Protocol for MPI using InfiniBand Unreliable Datagram, MJ Koop and S Sur and DK Panda, 2007 IEEE INTERNATIONAL CONFERENCE ON CLUSTER COMPUTING, 179-186 (2007). (DOI: 10.1109/CLUSTR.2007.4629230) (abstract)
Performance analysis and evaluation of mellanox ConnectX InfiniBand architecture with multi-core platforms, S Sur and MJ Koop and L Chai and DK Panda, 15TH ANNUAL IEEE SYMPOSIUM ON HIGH-PERFORMANCE INTERCONNECTS, PROCEEDINGS, 125-+ (2007). (DOI: 10.1109/HOTI.2007.16) (abstract)
An analysis of 10-Gigabit ethernet protocol stacks in multicore environments, G Narayanaswamy and P Balaji and W Feng, 15TH ANNUAL IEEE SYMPOSIUM ON HIGH-PERFORMANCE INTERCONNECTS, PROCEEDINGS, 109-+ (2007). (DOI: 10.1109/HOTI.2007.14) (abstract)
Spontaneous reorientation of bimetal multilayer nanowires, F Ma and SL Ma and KW Xu and PK Chu, APPLIED PHYSICS LETTERS, 91, 253114 (2007). (DOI: 10.1063/1.2827191) (abstract)
Surface tension of normal and branched alkanes, AE Ismail and M Tsige and PJI Veld and GS Grest, MOLECULAR PHYSICS, 105, 3155-3163 (2007). (DOI: 10.1080/00268970701779663) (abstract)
Rotational relaxation in simple chain models, JV Heffernan and J Budzien and F Avila and TC Dotson and VJ Aston and JD Mccoy and DB Adolf, JOURNAL OF CHEMICAL PHYSICS, 127, 214902 (2007). (DOI: 10.1063/1.2798755) (abstract)
Decoupling of exchange and persistence times in atomistic models of glass formers, LO Hedges and L Maibaum and D Chandler and JP Garrahan, JOURNAL OF CHEMICAL PHYSICS, 127, 211101 (2007). (DOI: 10.1063/1.2803062) (abstract)
Morphology and diffusion mechanism of platinum nanoparticles on carbon nanotube bundles, BH Morrow and A Striolo, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 17905-17913 (2007). (DOI: 10.1021/jp071474o) (abstract)
Phase-change phenomena during electron-beam heating: Molecular dynamics simulations, JA Sanchez and MP Menguc, PHYSICAL REVIEW B, 76, 224104 (2007). (DOI: 10.1103/PhysRevB.76.224104) (abstract)
Polymer brushes near the crystallization density, GL He and H Merlitz and JU Sommer and CX Wu, EUROPEAN PHYSICAL JOURNAL E, 24, 325-330 (2007). (DOI: 10.1140/epje/i2007-10243-y) (abstract)
Interlayer structure and dynamics of alkylammonium-intercalated smectites with and without water: A molecular dynamics study, XD Liu and XC Lu and RC Wang and HQ Zhou and SJ Xu, CLAYS AND CLAY MINERALS, 55, 554-564 (2007). (DOI: 10.1346/CCMN.2007.0550602) (abstract)
MD simulation of effect of crystal orientation and cutting direction on nanometric cutting using AFM pin tool, JJ Zhang and T Sun and YD Yan and YC Liang and S Dong, CHINESE JOURNAL OF CHEMICAL PHYSICS, 20, 619-624 (2007). (DOI: 10.1088/1674-0068/20/06/619-624) (abstract)
Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation, LQ Zhang and ML Greenfield, JOURNAL OF CHEMICAL PHYSICS, 127, 194502 (2007). (DOI: 10.1063/1.2799189) (abstract)
Conformation and dynamics of arylthiol self-assembled monolayers on Au(111), TE Dirama and JA Johnson, LANGMUIR, 23, 12208-12216 (2007). (DOI: 10.1021/la7015963) (abstract)
Activation volume and incipient plastic deformation of uniaxially- loaded gold nanowires at very high strain rates, F Ma and SL Ma and KW Xu and PK Chu, NANOTECHNOLOGY, 18, 455702 (2007). (DOI: 10.1088/0957-4484/18/45/455702) (abstract)
Molecular dynamics simulation of size-dependent structural and thermal properties of polymer nanofibers, S Curgul and KJ Van Vliet and GC Rutledge, MACROMOLECULES, 40, 8483-8489 (2007). (DOI: 10.1021/ma0714666) (abstract)
Emergence of undulations and determination of materials properties in large-scale molecular dynamics simulation of layered double hydroxides, MA Thyveetil and PV Coveney and JL Suter and HC Greenwell, CHEMISTRY OF MATERIALS, 19, 5510-5523 (2007). (DOI: 10.1021/cm070923u) (abstract)
Structure and dynamics of water on aqueous barium ion and the {001} barite surface, AG Stack and JR Rustad, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 16387-16391 (2007). (DOI: 10.1021/jp0747196) (abstract)
Molecular dynamics simulation of Ga penetration along Sigma 5 symmetric tilt grain boundaries in an Al bicrystal, HS Nam and DJ Srolovitz, PHYSICAL REVIEW B, 76, 184114 (2007). (DOI: 10.1103/PhysRevB.76.184114) (abstract)
Atomistic simulations of the plasticity behavior of shock-induced polycrystalline nickel, SG Srinivasan and ML Baskes, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 38A, 2716-2720 (2007). (DOI: 10.1007/s11661-007-9277-4) (abstract)
Shock compression of monocrystalline copper: Atomistic Simulations, BY Cao and EM Bringa and MA Meyers, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 38A, 2681-2688 (2007). (DOI: 10.1007/s11661-007-9248-9) (abstract)
A molecular dynamics simulation study of inclusion size effect on polymeric nanocomposites, J Cho and CT Sun, COMPUTATIONAL MATERIALS SCIENCE, 41, 54-62 (2007). (DOI: 10.1016/j.commatsci.2007.03.001) (abstract)
Molecular dynamics simulation of plastic deformation of nanotwinned copper, AJ Cao and YG Wei, JOURNAL OF APPLIED PHYSICS, 102, 083511 (2007). (DOI: 10.1063/1.2794884) (abstract)
Application of Ewald summations to long-range dispersion forces, PJ in't Veld and AE Ismail and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 127, 144711 (2007). (DOI: 10.1063/1.2770730) (abstract)
Simulated thermal decomposition and detonation of nitrogen cubane by molecular dynamics, YF Shi and DW Brenner, JOURNAL OF CHEMICAL PHYSICS, 127, 134503 (2007). (DOI: 10.1063/1.2779877) (abstract)
Atomistic simulations of homogeneous dislocation nucleation in single crystal copper, MA Tschopp and DE Spearot and DL McDowell, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 15, 693-709 (2007). (DOI: 10.1088/0965-0393/15/7/001) (abstract)
Structure of poly(dialkylsiloxane) melts: Comparisons of wide-angle X-ray scattering, molecular dynamics simulations, and integral equation theory, A Habenschuss and M Tsige and JG Curro and GS Grest and SK Nath, MACROMOLECULES, 40, 7036-7043 (2007). (DOI: 10.1021/ma0702290) (abstract)
Static and dynamic properties of polymer brushes at moderate and high grafting densities: A molecular dynamics study, GL He and H Merlitz and JU Sommer and CX Wu, MACROMOLECULES, 40, 6721-6730 (2007). (DOI: 10.1021/ma070983l) (abstract)
Mechanical response of freestanding Au nanopillars under compression, LA Zepeda-Ruiz and B Sadigh and J Biener and AM Hodge and AV Hamza, APPLIED PHYSICS LETTERS, 91, 101907 (2007). (DOI: 10.1063/1.2778761) (abstract)
Molecular dynamics study of equilibrium concentration profiles and the gradient energy coefficient in Cu-Pb nanodroplets, JJ Hoyt, PHYSICAL REVIEW B, 76, 094102 (2007). (DOI: 10.1103/PhysRevB.76.094102) (abstract)
Fracture resistance of nanocrystalline Ni, D Farkas, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 38A, 2168-2173 (2007). (DOI: 10.1007/s11661-007-9180-z) (abstract)
An efficient parallel implementation of the smooth particle mesh Ewald method for molecular dynamics simulations, KJ Oh and Y Deng, COMPUTER PHYSICS COMMUNICATIONS, 177, 426-431 (2007). (DOI: 10.1016/j.cpc.2007.05.005) (abstract)
Designing synthetic vesicles that engulf nanoscopic particles, KA Smith and D Jasnow and AC Balazs, JOURNAL OF CHEMICAL PHYSICS, 127, 084703 (2007). (DOI: 10.1063/1.2766953) (abstract)
Kinetic coefficient of steps at the Si(111) crystal-melt interface from molecular dynamics simulations, D Buta and M Asta and JJ Hoyt, JOURNAL OF CHEMICAL PHYSICS, 127, 074703 (2007). (DOI: 10.1063/1.2754682) (abstract)
Vitrification of a monatomic metallic liquid, MH Bhat and V Molinero and E Soignard and VC Solomon and S Sastry and JL Yarger and CA Angell, NATURE, 448, 787-U3 (2007). (DOI: 10.1038/nature06044) (abstract)
Effect of particle size on melting of aluminum at nano scales, P Puri and V Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 11776-11783 (2007). (DOI: 10.1021/jp0724774) (abstract)
A fine grained parallel smooth particle mesh Ewald algorithm for biophysical simulation studies: Application to the 6-D torus QCDOC supercomputer, B Fang and G Martyna and YF Deng, COMPUTER PHYSICS COMMUNICATIONS, 177, 362-377 (2007). (DOI: 10.1016/j.cpc.2007.01.011) (abstract)
Segue between favorable and unfavorable solvation, L Maibaum and D Chandler, JOURNAL OF PHYSICAL CHEMISTRY B, 111, 9025-9030 (2007). (DOI: 10.1021/jp072266z) (abstract)
Size-dependent elastic properties of Ni nanofilms by molecular dynamics simulation, ZY Yang and YP Zhao, SURFACE REVIEW AND LETTERS, 14, 661-665 (2007). (DOI: 10.1142/S0218625X07010032) (abstract)
Atomic-level view of inelastic deformation in a shock loaded molecular crystal, E Jaramillo and TD Sewell and A Strachan, PHYSICAL REVIEW B, 76, 064112 (2007). (DOI: 10.1103/PhysRevB.76.064112) (abstract)
The coupled effects of geometry and surface orientation on the mechanical properties of metal nanowires, CJ Ji and HS Park, NANOTECHNOLOGY, 18, 305704 (2007). (DOI: 10.1088/0957-4484/18/30/305704) (abstract)
A micromechanical continuum model for the tensile behavior of shape memory metal nanowires, WW Liang and DJ Srolovitz and M Zhou, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 55, 1729-1761 (2007). (DOI: 10.1016/j.jmps.2007.01.001) (abstract)
Structure and dynamics of water near the interface with oligo(ethylene oxide) self-assembled monolayers, AE Ismail and GS Grest and MJ Stevens, LANGMUIR, 23, 8508-8514 (2007). (DOI: 10.1021/la700829r) (abstract)
Molecular nanomechanics of nascent bone: fibrillar toughening by mineralization, MJ Buehler, NANOTECHNOLOGY, 18, 295102 (2007). (DOI: 10.1088/0957-4484/18/29/295102) (abstract)
Atomistic simulations of crack nucleation and intergranular fracture in bulk nanocrystalline nickel, AJ Cao and YG Wei, PHYSICAL REVIEW B, 76, 024113 (2007). (DOI: 10.1103/PhysRevB.76.024113) (abstract)
Strengthening in gold nanopillars with nanoscale twins, KA Afanasyev and F Sansoz, NANO LETTERS, 7, 2056-2062 (2007). (DOI: 10.1021/nl070959l) (abstract)
On the memory access patterns of supercomputer applications: Benchmark selection and its implications, RC Murphy and PM Kogge, IEEE TRANSACTIONS ON COMPUTERS, 56, 937-945 (2007). (DOI: 10.1109/TC.2007.1039) (abstract)
Surface melting of superheated crystals. Atomistic simulation study, AY Kuksin and GE Norman and VV Stegailov and AV Yanilkin, COMPUTER PHYSICS COMMUNICATIONS, 177, 34-37 (2007). (DOI: 10.1016/j.cpc.2007.02.073) (abstract)
Entropic elasticity controls nanomechanics of single tropocollagen molecules, MJ Buehler and SY Wong, BIOPHYSICAL JOURNAL, 93, 37-43 (2007). (DOI: 10.1529/biophysj.106.102616) (abstract)
"Effective" negative surface tension: A property of coated nanoaerosols relevant to the atmosphere, P Chakraborty and MR Zachariah, JOURNAL OF PHYSICAL CHEMISTRY A, 111, 5459-5464 (2007). (DOI: 10.1021/jp070226p) (abstract)
Slip length and contact angle over hydrophobic surfaces, RS Voronov and DV Papavassiliou and LL Lee, CHEMICAL PHYSICS LETTERS, 441, 273-276 (2007). (DOI: 10.1016/j.cplett.2007.05.013) (abstract)
Large-scale molecular dynamics study of montmorillonite clay: Emergence of undulatory fluctuations and determination of material properties, JL Suter and PV Coveney and HC Greenwell and MA Thyveetil, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 8248-8259 (2007). (DOI: 10.1021/jp070294b) (abstract)
Charge inversion of divalent ionic solutions in silica channels, CD Lorenz and A Travesset, PHYSICAL REVIEW E, 75, 061202 (2007). (DOI: 10.1103/PhysRevE.75.061202) (abstract)
Structural transformations in single-crystal iron during shock-wave compression and tension: Molecular dynamics simulation, VV Stegailov and AV Yanilkin, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 104, 928-935 (2007). (DOI: 10.1134/S1063776107060106) (abstract)
Structure and free volume of < 110 > symmetric tilt grain boundaries with the E structural unit, MA Tschopp and GJ Tucker and DL McDowell, ACTA MATERIALIA, 55, 3959-3969 (2007). (DOI: 10.1016/j.actamat.2007.03.012) (abstract)
Many-body potential for point defect clusters in Fe-C alloys, TT Lau and CJ Foerst and X Lin and JD Gale and S Yip and KJ Van Vliet, PHYSICAL REVIEW LETTERS, 98, 215501 (2007). (DOI: 10.1103/PhysRevLett.98.215501) (abstract)
Local dynamics and primitive path analysis for a model polymer melt near a surface, M Vladkov and JL Barrat, MACROMOLECULES, 40, 3797-3804 (2007). (DOI: 10.1021/ma062607r) (abstract)
Molecular flexibility effects upon liquid dynamics, JV Heffernan and J Budzien and AT Wilson and RJ Baca and VJ Aston and F Avila and JD Mccoy and DB Adolf, JOURNAL OF CHEMICAL PHYSICS, 126, 184904 (2007). (DOI: 10.1063/1.2730502) (abstract)
Molecular dynamics modeling of ion adsorption to the basal surfaces of kaolinite, IF Vasconcelos and BA Bunker and RT Cygan, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 6753-6762 (2007). (DOI: 10.1021/jp065687+) (abstract)
Molecular dynamics simulations of coherent optical photon emission from shock waves in crystals, EJ Reed and M Soljacic and R Gee and JD Joannopoulos, PHYSICAL REVIEW B, 75, 174302 (2007). (DOI: 10.1103/PhysRevB.75.174302) (abstract)
Annealing twins in nanocrystalline fcc metals: A molecular dynamics simulation, D Farkas and E Bringa and A Caro, PHYSICAL REVIEW B, 75, 184111 (2007). (DOI: 10.1103/PhysRevB.75.184111) (abstract)
Molecular dynamics investigation of adhesion between TATB surfaces and amorphous fluoropolymers, RH Gee and A Maiti and S Bastea and LE Fried, MACROMOLECULES, 40, 3422-3428 (2007). (DOI: 10.1021/ma0702501) (abstract)
The effect of defects on the mechanical behavior of silver shape memory nanowires, CJ Ji and HS Park, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 4, 578-587 (2007). (DOI: 10.1166/jctn.2007.2342) (abstract)
Analyzing properties of model asphalts using molecular simulation, LQ Zhang and ML Greenfield, ENERGY & FUELS, 21, 1712-1716 (2007). (DOI: 10.1021/ef060658j) (abstract)
Ion-specific anomalous electrokinetic effects in hydrophobic nanochannels, DM Huang and C Cottin-Bizonne and C Ybert and L Bocquet, PHYSICAL REVIEW LETTERS, 98, 177801 (2007). (DOI: 10.1103/PhysRevLett.98.177801) (abstract)
Linear grain growth kinetics and rotation in nanocrystalline Ni, D Farkas and S Mohanty and J Monk, PHYSICAL REVIEW LETTERS, 98, 165502 (2007). (DOI: 10.1103/PhysRevLett.98.165502) (abstract)
Molecular simulations of DNA transport in solution, CM Payne and X Zhao and PT Cummings, MOLECULAR SIMULATION, 33, 399-403 (2007). (DOI: 10.1080/08927020601154355) (abstract)
Atomistic simulations of the interaction between lipid bilayers and substrates, DR Heine and AR Rammohan and J Balakrishnan, MOLECULAR SIMULATION, 33, 391-397 (2007). (DOI: 10.1080/08927020601154124) (abstract)
Stabilizing nanocrystalline materials with dopants, PC Millett and RP Selvam and A Saxena, ACTA MATERIALIA, 55, 2329-2336 (2007). (DOI: 10.1016/j.actamat.2006.11.028) (abstract)
Twin nucleation mechanisms at a crack tip in an hcp material: Molecular simulation, L Kucherov and EB Tadmor, ACTA MATERIALIA, 55, 2065-2074 (2007). (DOI: 10.1016/j.actamat.2006.10.056) (abstract)
Atomistic underpinnings for orientation selection in alloy dendritic growth, CA Becker and D Olmsted and M Asta and JJ Hoyt and SM Foiles, PHYSICAL REVIEW LETTERS, 98, 125701 (2007). (DOI: 10.1103/PhysRevLett.98.125701) (abstract)
Segmental and chain dynamics of isotactic polypropylene melts, GE Logotheti and DN Theodorou, MACROMOLECULES, 40, 2235-2245 (2007). (DOI: 10.1021/ma062234u) (abstract)
Tension-compression asymmetry in homogeneous dislocation nucleation in single crystal copper, MA Tschopp and DL McDowell, APPLIED PHYSICS LETTERS, 90, 121916 (2007). (DOI: 10.1063/1.2715137) (abstract)
The application hosting environment: Lightweight middleware for grid- based computational science, PV Coveney and RS Saksena and SJ Zasada and M McKeown and S Pickles, COMPUTER PHYSICS COMMUNICATIONS, 176, 406-418 (2007). (DOI: 10.1016/j.cpc.2006.11.011) (abstract)
The use of processor groups in molecular dynamics simulations to sample free-energy states, B Palmer and S Kathmann and M Krishnan and V Tipparaju and J Nieplocha, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 3, 583-592 (2007). (DOI: 10.1021/ct600260u) (abstract)
Molecular orientation in model asphalts using molecular simulation, LQ Zhang and ML Greenfield, ENERGY & FUELS, 21, 1102-1111 (2007). (DOI: 10.1021/ef060449z) (abstract)
Mechanical and transport properties of the poly(ethylene oxide)-poly(acrylic acid) double network hydrogel from molecular dynamic simulations, SS Jang and WA Goddard and MYS Kalani, JOURNAL OF PHYSICAL CHEMISTRY B, 111, 1729-1737 (2007). (DOI: 10.1021/jp0656330) (abstract)
How a small change in retinal leads to G-protein activation: Initial events suggested by molecular dynamics calculations, PS Crozier and MJ Stevens and TB Woolf, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 66, 559-574 (2007). (DOI: 10.1002/prot.21175) (abstract)
Structures and transport properties of hydrated water-soluble dendrimer-grafted polymer membranes for application to polymer electrolyte membrane fuel cells: Classical molecular dynamics approach, SS Jang and WA Goddard, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 2759-2769 (2007). (DOI: 10.1021/jp066014u) (abstract)
Atomistic simulations of shock induced microstructural evolution and spallation in single crystal nickel, SG Srinivasan and MI Baskes and GJ Wagner, JOURNAL OF APPLIED PHYSICS, 101, 043504 (2007). (DOI: 10.1063/1.2423084) (abstract)
Electrowetting at the nanoscale, CD Daub and D Bratko and K Leung and A Luzar, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 505-509 (2007). (DOI: 10.1021/jp067395e) (abstract)
Molecular dynamics simulations of polymer networks undergoing sequential cross-linking and scission reactions, DR Rottach and JG Curro and J Budzien and GS Grest and C Svaneborg and R Everaers, MACROMOLECULES, 40, 131-139 (2007). (DOI: 10.1021/ma062139l) (abstract)
An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: application to water, GS Fanourgakis and V Tipparaju and J Nieplocha and SS Xantheas, THEORETICAL CHEMISTRY ACCOUNTS, 117, 73-84 (2007). (DOI: 10.1007/s00214-006-0145-x) (abstract)
Nanoscale organization in room temperature ionic liquids: a coarse grained molecular dynamics simulation study, BL Bhargava and R Devane and ML Klein and S Balasubramanian, SOFT MATTER, 3, 1395-1400 (2007). (DOI: 10.1039/b710801j) (abstract)
Strain-induced grain growth and rotation in nickel nanowires, J Monk and D Farkas, PHYSICAL REVIEW B, 75, 045414 (2007). (DOI: 10.1103/PhysRevB.75.045414) (abstract)
Structures and energies of Sigma 3 asymmetric tilt grain boundaries in copper and aluminium, MA Tschopp and DL McDowell, PHILOSOPHICAL MAGAZINE, 87, 3147-3173 (2007). (DOI: 10.1080/14786430701255895) (abstract)
Tension-compression asymmetry and size effects in nanocrystalline Ni nanowires, J Monk and D Farkas, PHILOSOPHICAL MAGAZINE, 87, 2233-2244 (2007). (DOI: 10.1080/14786430701361404) (abstract)
Discovery, characterization and modelling of novel shape memory behaviour of fcc metal nanowires, W Liang and M Zhou, PHILOSOPHICAL MAGAZINE, 87, 2191-2220 (2007). (DOI: 10.1080/14786430701280943) (abstract)
Surface composition effects on martensitic phase transformations in nickel aluminium nanowires, HS Park and V Laohom, PHILOSOPHICAL MAGAZINE, 87, 2159-2168 (2007). (DOI: 10.1080/14786430701199655) (abstract)
Performance of a parallel molecular dynamics program for computation of thermal properties, L Sun and C Le and F Saied and JY Murthy, NUMERICAL HEAT TRANSFER PART B-FUNDAMENTALS, 51, 315-331 (2007). (DOI: 10.1080/10407790601144748) (abstract)
Accurate computation of shear viscosity from equilibrium molecular dynamics simulations, D Nevins and FJ Spera, MOLECULAR SIMULATION, 33, 1261-1266 (2007). (DOI: 10.1080/08927020701675622) (abstract)
The nanoindentation responses of nickel surfaces with different crystal orientations, SP Ju and CT Wang and CH Chien and JC Huang and SR Jian, MOLECULAR SIMULATION, 33, 905-917 (2007). (DOI: 10.1080/08927020701392954) (abstract)
Long-range interactions and parallel scalability in molecular simulations, M Patra and MT Hyvonen and E Falck and M Sabouri-Ghomi and I Vattulainen and M Karttunen, COMPUTER PHYSICS COMMUNICATIONS, 176, 14-22 (2007). (DOI: 10.1016/j.cpc.2006.07.017) (abstract)
A dynamical systems approach to mixing and segregation of granular materials in tumblers, SW Meier and RM Lueptow and JM Ottino, ADVANCES IN PHYSICS, 56, 757-827 (2007). (DOI: 10.1080/00018730701611677) (abstract)
Using the GA and TAO toolkits for solving large-scale optimization problems on parallel computers, S Benson and M Krishnan and L Mcinnes and J Nieplocha and J Sarich, ACM TRANSACTIONS ON MATHEMATICAL SOFTWARE, 33, 11 (2007). (DOI: 10.1145/1236463.1236466) (abstract)
Lessons learned building a general purpose cluster for space mission applications, B Davis and M AuYeung and M Clark and C Lee and M Thomas and J Palko and R Varney, SMC-IT 2006: 2ND IEEE INTERNATIONAL CONFERENCE ON SPACE MISSION CHALLENGES FOR INFORMATION TECHNOLOGY, PROCEEDINGS, 226-234 (2006). (abstract)
Large-scale simulations of the ribosome: a new landmark in computational biology, KY Sanbonmatsu and CS Tung, SCIDAC 2006: SCIENTIFIC DISCOVERY THROUGH ADVANCED COMPUTING, 46, 334-342 (2006). (DOI: 10.1088/1742-6596/46/1/047) (abstract)
Biomolecular simulations on petascale: promises and challenges, PK Agarwal and SR Alam, SCIDAC 2006: SCIENTIFIC DISCOVERY THROUGH ADVANCED COMPUTING, 46, 327-333 (2006). (DOI: 10.1088/1742-6596/46/1/046) (abstract)
Computational challenges for modeling and simulating biomacromolecular assemblies, E Uberbacher and P LoCascio and S Passovets and P Ghattyvenkatakrishna and P Agarwal and N Arnold and A Bordner and A Gorin, SCIDAC 2006: SCIENTIFIC DISCOVERY THROUGH ADVANCED COMPUTING, 46, 311-315 (2006). (DOI: 10.1088/1742-6596/46/1/043) (abstract)
A lightweight application hosting environment for grid computing, PV Coveney and SK Sadiq and RS Saksena and J Thyveetil and SJ Zasada and M Mc Keown and S Pickles, PROCEEDINGS OF THE UK E-SCIENCE ALL HANDS MEETING 2006, 217-+ (2006). (abstract)
Loop-level profiling and analysis of DoD applications using TAU, S Moore and D Cronk and S Shende and A Malony, PROCEEDINGS OF THE HPCMP USERS GROUP CONFERENCE 2006, 378-383 (2006). (abstract)
Parallelization algorithms for three-body interactions in Molecular Dynamics simulation, JH Li and ZW Zhou and RJ Sadus, PARALLEL AND DISTRIBUTED PROCESSING AND APPLICATIONS, 4330, 374-+ (2006). (abstract)
Molecular simulation of fluids with short range potentials, M Bernreuther and J Vrabec, HIGH PERFORMANCE COMPUTING ON VECTOR SYSTEMS, 187-+ (2006). (DOI: 10.1007/3-540-35074-8_13) (abstract)
A cyclic force decomposition algorithm for parallelising three-body interactions in molecular dynamics simulations, JH Li and ZW Zhou and RJ Sadus, FIRST INTERNATIONAL MULTI-SYMPOSIUMS ON COMPUTER AND COMPUTATIONAL SCIENCES (IMSCCS 2006), PROCEEDINGS, VOL 1, 338-+ (2006). (DOI: 10.1109/IMSCCS.2006.3) (abstract)
Parallel computation of large-scale molecular dynamics simulations, S Kwon and Y Lee and S Im, Experimental Mechanics in Nano and Biotechnology, Pts 1 and 2, 326-328, 341-344 (2006). (DOI: 10.4028/www.scientific.net/KEM.326-328.341) (abstract)
Multi-scale rule-of-mixtures model of carbon Nanotube/Carbon Fiber/Epoxy lamina, SJV Frankland and JC Riddick and TS Gates, DEGRADATION PROCESSES IN NANOSTRUCTURED MATERIALS, 887, 61-+ (2006). (abstract)
Langevin dynamics study of polymer translocation through a nanopore, L Guo and E Luijten, COMPUTER SIMULATION STUDIES IN CONDENSED-MATTER PHYSICS XVIII, 105, 159-+ (2006). (abstract)
Large-scale simulations of poly(propylene oxide)amine/Na+-montmorillonite and poly(propylene oxide) ammonium/Na+-montmorillonite using a molecular dynamics approach, P Boulet and HC Greenwell and B Chen and AA Bowden and I Beurroies and F Salles and PV Coveney and JRG Evans and A Whiting, CHARACTERIZATION OF POROUS SOLIDS VII - PROCEEDINGS OF THE 7TH INTERNATIONAL SYMPOSIUM ON THE CHARACTERIZATION OF POROUS SOLIDS (COPS-VII), AIX-EN-PROVENCE, FRANCE, 26-28 MAY 2005, 160, 311-318 (2006). (abstract)
High performance multiscale simulation or crack propagation, G Anciaux and O Coulaud and J Roman, 2006 INTERNATIONAL CONFERENCE ON PARALLEL PROCESSING WORKSHOPS, PROCEEDINGS, 473-480 (2006). (abstract)
General continuum boundary conditions for miscible binary fluids from molecular dynamics simulations, C Denniston and MO Robbins, JOURNAL OF CHEMICAL PHYSICS, 125, 214102 (2006). (DOI: 10.1063/1.2390708) (abstract)
Atomistic simulations of the mechanical behavior of fivefold twinned nanowires, AJ Cao and YG Wei, PHYSICAL REVIEW B, 74, 214108 (2006). (DOI: 10.1103/PhysRevB.74.214108) (abstract)
Modified force decomposition algorithms for calculating three-body interactions via molecular dynamics, JH Li and ZW Zhou and RJ Sadus, COMPUTER PHYSICS COMMUNICATIONS, 175, 683-691 (2006). (DOI: 10.1016/j.cpc.2006.06.011) (abstract)
Structure of strongly charged polyelectrolyte solutions, JP Donley and DR Heine, MACROMOLECULES, 39, 8467-8472 (2006). (DOI: 10.1021/ma0607012) (abstract)
Liquid friction on charged surfaces: From hydrodynamic slippage to electrokinetics, L Joly and C Ybert and E Trizac and L Bocquet, JOURNAL OF CHEMICAL PHYSICS, 125, 204716 (2006). (DOI: 10.1063/1.2397677) (abstract)
Atomistic simulations of Langmuir monolayer collapse, CD Lorenz and A Travesset, LANGMUIR, 22, 10016-10024 (2006). (DOI: 10.1021/la061868r) (abstract)
Biological and synthetic membranes: What can be learned from a coarse- grained description?, M Muller and K Katsov and M Schick, PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 434, 113-176 (2006). (DOI: 10.1016/j.physrep.2006.08.003) (abstract)
Mesoscale modeling of mechanics of carbon nanotubes: Self-assembly, self-folding, and fracture, MJ Buehler, JOURNAL OF MATERIALS RESEARCH, 21, 2855-2869 (2006). (DOI: 10.1557/JMR.2006.0347) (abstract)
Multiscale simulation of nanoindentation using the generalized interpolation material point (GIMP) method, dislocation dynamics (DD) and molecular dynamics (MD), J Ma and Y Liu and HB Lu and R Komanduri, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 16, 41-55 (2006). (abstract)
Geometric effects on the inelastic deformation of metal nanowires, CJ Ji and HS Park, APPLIED PHYSICS LETTERS, 89, 181916 (2006). (DOI: 10.1063/1.2372748) (abstract)
Salt-induced collapse and reexpansion of highly charged flexible polyelectrolytes, PY Hsiao and E Luijten, PHYSICAL REVIEW LETTERS, 97, 148301 (2006). (DOI: 10.1103/PhysRevLett.97.148301) (abstract)
Multiscale modeling of two-dimensional contacts, BQ Luan and S Hyun and JF Molinari and N Bernstein and MO Robbins, PHYSICAL REVIEW E, 74, 046710 (2006). (DOI: 10.1103/PhysRevE.74.046710) (abstract)
Multiscale diffusion Monte Carlo simulation of epitaxial growth, CC Chou and ML Falk, JOURNAL OF COMPUTATIONAL PHYSICS, 217, 519-529 (2006). (DOI: 10.1016/j.jcp.2006.01.012) (abstract)
Deformation of FCC nanowires by twinning and slip, HS Park and K Gall and JA Zimmerman, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 54, 1862-1881 (2006). (DOI: 10.1016/j.jmps.2006.03.006) (abstract)
Nature designs tough collagen: Explaining the nanostructure of collagen fibrils, MJ Buehler, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 103, 12285-12290 (2006). (DOI: 10.1073/pnas.0603216103) (abstract)
Permanent set of cross-linking networks: Comparison of theory with molecular dynamics simulations, DR Rottach and JG Curro and J Budzien and GS Grest and C Svaneborg and R Everaers, MACROMOLECULES, 39, 5521-5530 (2006). (DOI: 10.1021/ma060767x) (abstract)
Inhomogeneous elastic response of silica glass, F Leonforte and A Tanguy and JP Wittmer and JL Barrat, PHYSICAL REVIEW LETTERS, 97, 055501 (2006). (DOI: 10.1103/PhysRevLett.97.055501) (abstract)
Contact of single asperities with varying adhesion: Comparing continuum mechanics to atomistic simulations, BQ Luan and MO Robbins, PHYSICAL REVIEW E, 74, 026111 (2006). (DOI: 10.1103/PhysRevE.74.026111) (abstract)
Fast multipole methods for particle dynamics, J Kurzak and BM Pettitt, MOLECULAR SIMULATION, 32, 775-790 (2006). (DOI: 10.1080/08927020600991161) (abstract)
Atomistic and continuum modeling of mechanical properties of collagen: Elasticity, fracture, and self-assembly, MJ Buehler, JOURNAL OF MATERIALS RESEARCH, 21, 1947-1961 (2006). (DOI: 10.1557/JMR.2006.0236) (abstract)
A thermodynamic understanding of clay-swelling inhibition of interlayer potassium ion, XD Liu and XC Lu, GEOCHIMICA ET COSMOCHIMICA ACTA, 70, A365-A365 (2006). (DOI: 10.1016/j.gca.2006.06.739) (abstract)
Multiscale simulation using generalized interpolation material point (GIMP) method and molecular dynamics (MD), J Ma and H Lu and B Wang and R Hornung and A Wissink and R Komanduri, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 14, 101-117 (2006). (abstract)
Modeling of interfacial modification effects on thermal conductivity of carbon nanotube composites, TC Clancy and TS Gates, POLYMER, 47, 5990-5996 (2006). (DOI: 10.1016/j.polymer.2006.05.062) (abstract)
Moving dislocations in disordered alloys: Connecting continuum and discrete models with atomistic simulations, J Marian and A Caro, PHYSICAL REVIEW B, 74, 024113 (2006). (DOI: 10.1103/PhysRevB.74.024113) (abstract)
Capillary waves at the liquid-vapor interface and the surface tension of water, AE Ismail and GS Grest and MJ Stevens, JOURNAL OF CHEMICAL PHYSICS, 125, 014702 (2006). (DOI: 10.1063/1.2209240) (abstract)
First experiences with group projects in CSE education, M Bernreuther and HJ Bungartz, COMPUTING IN SCIENCE & ENGINEERING, 8, 16-25 (2006). (DOI: 10.1109/MCSE.2006.66) (abstract)
Computation of grain boundary stiffness and mobility from boundary fluctuations, SM Foiles and JJ Hoyt, ACTA MATERIALIA, 54, 3351-3357 (2006). (DOI: 10.1016/j.actamat.2006.03.037) (abstract)
Simulating nanoscale dielectric response, AC Maggs and R Everaers, PHYSICAL REVIEW LETTERS, 96, 230603 (2006). (DOI: 10.1103/PhysRevLett.96.230603) (abstract)
Water structure and aqueous uranyl(VI) adsorption equilibria onto external surfaces of beidellite, montmorillonite, and pyrophyllite: Results from molecular simulations, JA Greathouse and RT Cygan, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 40, 3865-3871 (2006). (DOI: 10.1021/es052522q) (abstract)
Effect of terminal group modification on the solution properties of dendrimers: A molecular dynamics simulation study, NW Suek and MH Lamm, MACROMOLECULES, 39, 4247-4255 (2006). (DOI: 10.1021/ma060177z) (abstract)
Temperature and pressure effects on local structure and chain packing in cis-1,4-polybutadiene from detailed molecular dynamics simulations, G Tsolou and VA Harmandaris and VG Mavrantzas, MACROMOLECULAR THEORY AND SIMULATIONS, 15, 381-393 (2006). (DOI: 10.1002/mats.200500088) (abstract)
Parallelization and performance tuning of molecular dynamics code with OpenMP, SR Bai and LP Ran and KL Lu, JOURNAL OF CENTRAL SOUTH UNIVERSITY OF TECHNOLOGY, 13, 260-264 (2006). (abstract)
On the thermomechanical deformation of silver shape memory nanowires, HS Park and CJ Ji, ACTA MATERIALIA, 54, 2645-2654 (2006). (DOI: 10.1016/j.actamat.2006.02.006) (abstract)
Boundary slip and wetting properties of interfaces: Correlation of the contact angle with the slip length, RS Voronov and DV Papavassiliou and LL Lee, JOURNAL OF CHEMICAL PHYSICS, 124, 204701 (2006). (DOI: 10.1063/1.2194019) (abstract)
Liquid nanodroplets spreading on chemically patterned surfaces, GS Grest and DR Heine and EB Webb, LANGMUIR, 22, 4745-4749 (2006). (DOI: 10.1021/la0531291) (abstract)
Stress-induced martensitic phase transformation in intermetallic nickel aluminum nanowires, HS Park, NANO LETTERS, 6, 958-962 (2006). (DOI: 10.1021/nl060024p) (abstract)
ESPResSo - an extensible simulation package for research on soft matter systems, HJ Limbach and A Arnold and BA Mann and C Holm, COMPUTER PHYSICS COMMUNICATIONS, 174, 704-727 (2006). (DOI: 10.1016/j.cpc.2005.10.005) (abstract)
Structures and properties of newton black films characterized using molecular dynamics simulations, SS Jang and WA Goddard, JOURNAL OF PHYSICAL CHEMISTRY B, 110, 7992-8001 (2006). (DOI: 10.1021/jp056685c) (abstract)
Linear and nonlinear viscoelasticity of a model unentangled polymer melt: Molecular dynamics and rouse modes analysis, M Vladkov and JL Barrat, MACROMOLECULAR THEORY AND SIMULATIONS, 15, 252-262 (2006). (DOI: 10.1002/mats.200500079) (abstract)
Vibrational spectra of methane clathrate hydrates from molecular dynamics simulation, JA Greathouse and RT Cygan and BA Simmons, JOURNAL OF PHYSICAL CHEMISTRY B, 110, 6428-6431 (2006). (DOI: 10.1021/jp060471t) (abstract)
A general purpose parallel molecular dynamics simulation program, KJ Oh and ML Klein, COMPUTER PHYSICS COMMUNICATIONS, 174, 560-568 (2006). (DOI: 10.1016/j.cpc.2005.12.002) (abstract)
Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields, K Leung and SB Rempe and PA Schultz and EM Sproviero and VS Batista and ME Chandross and CJ Medforth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128, 3659-3668 (2006). (DOI: 10.1021/ja056630o) (abstract)
Evaluation of momentum conservation influence in non-equilibrium molecular dynamics methods to compute thermal conductivity, ZX Huang and ZA Tang, PHYSICA B-CONDENSED MATTER, 373, 291-296 (2006). (DOI: 10.1016/j.physb.2005.11.156) (abstract)
Salt permeation and exclusion in hydroxylated and functionalized silica pores, K Leung and SB Rempe and CD Lorenz, PHYSICAL REVIEW LETTERS, 96, 095504 (2006). (DOI: 10.1103/PhysRevLett.96.095504) (abstract)
Investigation of aromatic/aliphatic polyimides as dispersants for single wall carbon nanotubes, DM Delozier and KA Watson and JG Smith and TC Clancy and JW Connell, MACROMOLECULES, 39, 1731-1739 (2006). (DOI: 10.1021/ma051826u) (abstract)
Molecular dynamics simulations of ordering of poly(dimethylsiloxane) under uniaxial stress, NM Lacevic and RS Maxwell and A Saab and RH Gee, JOURNAL OF PHYSICAL CHEMISTRY B, 110, 3588-3594 (2006). (DOI: 10.1021/jp054845e) (abstract)
Stable nanobridge formation in < 1 1 0 > gold nanowires under tensile deformation, HS Park and JA Zimmerman, SCRIPTA MATERIALIA, 54, 1127-1132 (2006). (DOI: 10.1016/j.scriptamat.2005.11.064) (abstract)
Atomistic simulations reveal shape memory of fcc metal nanowires, WW Liang and M Zhou, PHYSICAL REVIEW B, 73, 115409 (2006). (DOI: 10.1103/PhysRevB.73.115409) (abstract)
Spinodal decomposition in a 3D Lennard-Jones system, H Kabrede and R Hentschke, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 361, 485-493 (2006). (DOI: 10.1016/j.physa.2005.06.054) (abstract)
Molecular studies of the structural properties of hydrogen gas in bulk water, D Sabo and SB Rempe and JA Greathouse and MG Martin, MOLECULAR SIMULATION, 32, 269-278 (2006). (DOI: 10.1080/08927020600728621) (abstract)
Surface identification, meshing and analysis during large molecular dynamics simulations, LM Dupuy and RE Rudd, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 14, 229-251 (2006). (DOI: 10.1088/0965-0393/14/2/008) (abstract)
Atomistic molecular dynamics simulation of the temperature and pressure dependences of local and terminal relaxations in cis-1,4-polybutadiene, G Tsolou and VA Harmandaris and VG Mavrantzas, JOURNAL OF CHEMICAL PHYSICS, 124, 084906 (2006). (DOI: 10.1063/1.2174003) (abstract)
A parallel molecular dynamics simulation scheme for a molecular system with bond constraints in NPT ensemble, KJ Oh and ML Klein, COMPUTER PHYSICS COMMUNICATIONS, 174, 263-269 (2006). (DOI: 10.1016/j.cpc.2005.10.011) (abstract)
Computing the mobility of grain boundaries, KGF Janssens and D Olmsted and EA Holm and SM Foiles and SJ Plimpton and PM Derlet, NATURE MATERIALS, 5, 124-127 (2006). (DOI: 10.1038/nmat1559) (abstract)
Intercalation and in situ polymerization of poly(alkylene oxide) derivatives within M+-montmorillonite (M = Li, Na, K), HC Greenwell and AA Bowden and BQ Chen and P Boulet and JRG Evans and PV Coveney and A Whiting, JOURNAL OF MATERIALS CHEMISTRY, 16, 1082-1094 (2006). (DOI: 10.1039/b505217c) (abstract)
On the application of computer simulation techniques to anionic and cationic clays: A materials chemistry perspective, HC Greenwell and W Jones and PV Coveney and S Stackhouse, JOURNAL OF MATERIALS CHEMISTRY, 16, 708-723 (2006). (DOI: 10.1039/b506932g) (abstract)
Momentum transfer between polydisperse particles in dense granular flow, D Gao and R Fan and S Subramaniam and RO Fox and D Hoffman, JOURNAL OF FLUIDS ENGINEERING-TRANSACTIONS OF THE ASME, 128, 62-68 (2006). (DOI: 10.1115/1.2140803) (abstract)
Parallel DEM software for simulation of granular media, A Maknickas and A Kaceniauskas and R Kacianauskas and R BalevicIus and A Dziugys, INFORMATICA, 17, 207-224 (2006). (abstract)
Electrokinetic effects on slipping surfaces, L Joly and C Ybert and L Bocquet and E Trizac, HOUILLE BLANCHE-REVUE INTERNATIONALE DE L EAU, 53-58 (2006). (DOI: 10.1051/lhb:200601006) (abstract)
Learning by doing: Software projects in CSE education, M Bernreuther and HJ Bungartz, COMPUTATIONAL SCIENCE - ICCS 2006, PT 2, PROCEEDINGS, 3992, 161-168 (2006). (abstract)
A thermodynamic understanding of clay-swelling inhibition by potassium ions, XD Liu and XC Lu, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 45, 6300-6303 (2006). (DOI: 10.1002/anie.200601740) (abstract)
Phase transition of argon in a nanocavity, PAE Schoen and D Poulikakos, HT2005: PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE 2005, VOL 1, 25-27 (2005). (DOI: 10.1115/HT2005-72390) (abstract)
An analysis of the double-precision floating-point FFT on FPGAs, KS Hemmert and KD Underwood, FCCM 2005: 13TH ANNUAL IEEE SYMPOSIUM ON FIELD-PROGRAMMABLE CUSTOM COMPUTING MACHINES, PROCEEDINGS, 171-180 (2005). (abstract)
Parallel molecular dynamics simulation in NPT ensemble and its application to general anesthesia, KJ Oh and ML Klein, EIGHTH INTERNATIONAL CONFERENCE ON HIGH-PERFORMANCE COMPUTING IN ASIA-PACIFIC REGION, PROCEEDINGS, 146-152 (2005). (abstract)
Molecular dynamics Simulations of spinodal-assisted polymer crystallization, RH Gee and NM Lacevic and LE Fried, Advances in Computational Methods in Sciences and Engineering 2005, Vols 4 A & 4 B, 4A-4B, 785-789 (2005). (abstract)
A new technique to reduce false sharing in parallel irregular codes based on distance functions, JC Pichel and DB Heras and JC Cabaleiro and FF Rivera, 8th International Symposium on Parallel Architectures, Algorithms and Networks, Proceedings, 306-311 (2005). (DOI: 10.1109/ISPAN.2005.10) (abstract)
A preliminary analysis of the MPI queue characterisitics of several applications, R Brightwell and S Goudy and K Underwood, 2005 International Conference on Parallel Processsing, Proceedings, 175-183 (2005). (DOI: 10.1109/ICPP.2005.13) (abstract)
A new dynamical domain decomposition method for parallel molecular dynamics simulation, V Zhakhovskii and K Nishihara and Y Fukuda and S Shimojo and T Akiyama and S Miyanaga and H Sone and H Kobayashi and E Ito and Y Seo and M Tamura and Y Ueshima, 2005 IEEE International Symposium on Cluster Computing and the Grid, Vols 1 and 2, 848-854 (2005). (abstract)
A genetic algorithm for energy minimization in bio-molecular systems, XC Weng and L Hamel and LM Martin and J Peckham, 2005 IEEE CONGRESS ON EVOLUTIONARY COMPUTATION, VOLS 1-3, PROCEEDINGS, 49-56 (2005). (abstract)
Shape memory and pseudoelasticity in metal nanowires, HS Park and K Gall and JA Zimmerman, PHYSICAL REVIEW LETTERS, 95, 255504 (2005). (DOI: 10.1103/PhysRevLett.95.255504) (abstract)
Solvent evaporation and interdiffusion in polymer films, M Tsige and GS Grest, JOURNAL OF PHYSICS-CONDENSED MATTER, 17, S4119-S4132 (2005). (DOI: 10.1088/0953-8984/17/49/008) (abstract)
Tribological properties of alkylsilane self-assembled monolayers, CD Lorenz and M Chandross and GS Grest and MJ Stevens and EB Webb, LANGMUIR, 21, 11744-11748 (2005). (DOI: 10.1021/la051741m) (abstract)
Influence of thermodynamic state on nanojet break-up, H Shin and M Oschwald and MM Micci and W Yoon, NANOTECHNOLOGY, 16, 2838-2845 (2005). (DOI: 10.1088/0957-4484/16/12/018) (abstract)
Performance analysis of parallel molecular dynamics simulation for biomolecular systems, A Butu, JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS, 7, 3101-3106 (2005). (abstract)
Healing surface defects with nanoparticle-filled polymer coatings: Effect of particle geometry, KA Smith and S Tyagi and AC Balazs, MACROMOLECULES, 38, 10138-10147 (2005). (DOI: 10.1021/ma0515127) (abstract)
Molecular dynamics simulation of amphiphilic bistable 2rotaxane Langmuir monolayers at the air/water interface, SS Jang and YH Jang and YH Kim and WA Goddard and JW Choi and JR Heath and BW Laursen and AH Flood and JF Stoddart and K Norgaard and T Bjornholm, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127, 14804-14816 (2005). (DOI: 10.1021/ja0531531) (abstract)
Revisiting and parallelizing SHAKE, Y Weinbach and R Elber, JOURNAL OF COMPUTATIONAL PHYSICS, 209, 193-206 (2005). (DOI: 10.1016/j.jcp.2005.03.015) (abstract)
New theoretical insight into the interactions and properties of formic acid: Development of a quantum-based pair potential for formic acid, S Roszak and RH Gee and K Balasubramanian and LE Fried, JOURNAL OF CHEMICAL PHYSICS, 123, 144702 (2005). (DOI: 10.1063/1.2052707) (abstract)
Hierarchical modeling of the dynamics of polymers with a nonlinear molecular architecture: Calculation of branch point friction and chain reptation time of H-shaped polyethylene melts from long molecular dynamics simulations, NC Karayiannis and VG Mavrantzas, MACROMOLECULES, 38, 8583-8596 (2005). (DOI: 10.1021/ma050989f) (abstract)
Density functional theory and molecular dynamics simulation of poly(dimethylsiloxane) melts near silica surfaces, SK Nath and AL Frischknecht and JG Curro and JD McCoy, MACROMOLECULES, 38, 8562-8573 (2005). (DOI: 10.1021/ma051001k) (abstract)
Comparison of density functional theory and simulation of fluid bilayers, AL Frischknecht and LJD Frink, PHYSICAL REVIEW E, 72, 041924 (2005). (DOI: 10.1103/PhysRevE.72.041924) (abstract)
Parallel short range molecular dynamics simulations on computer clusters: Performance evaluation and modeling, TE Karakasidis and NS Cholevas and AB Liakopoulos, MATHEMATICAL AND COMPUTER MODELLING, 42, 783-798 (2005). (DOI: 10.1016/j.mcm.2005.09.007) (abstract)
A fast, scalable method for the parallel evaluation of distance-limited pairwise particle interactions, DE Shaw, JOURNAL OF COMPUTATIONAL CHEMISTRY, 26, 1318-1328 (2005). (DOI: 10.1002/jcc.20267) (abstract)
Improving load balance with flexibly assignable tasks, A Pinar and B Hendrickson, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 16, 956-965 (2005). (DOI: 10.1109/TPDS.2005.123) (abstract)
Surface wetting of liquid nanodroplets: Droplet-size effects, DR Heine and GS Grest and EB Webb, PHYSICAL REVIEW LETTERS, 95, 107801 (2005). (DOI: 10.1103/PhysRevLett.95.107801) (abstract)
An atomistic investigation of elastic and plastic properties of Au nanowires, B Hyde and HD Espinosa and D Farkas, JOM, 57, 62-66 (2005). (DOI: 10.1007/s11837-005-0118-x) (abstract)
Improvement of the Koradi parallel algorithm for molecular dynamics and application to the economic organization and optimization of recycling costs of waste electrical and electronic equipment, I Cabria and D Queiruga, EUROPHYSICS LETTERS, 71, 845-851 (2005). (DOI: 10.1209/epl/i2005-10137-8) (abstract)
Diverse spreading behavior of binary polymer nanodroplets, DR Heine and GS Grest and EB Webb, LANGMUIR, 21, 7959-7963 (2005). (DOI: 10.1021/la050139t) (abstract)
On the performance of molecular dynamics applications on current high- end systems, JI Hein and F Reid and L Smith and I Bush and M Guest and P Sherwood, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 363, 1987-1998 (2005). (DOI: 10.1098/rsta.2005.1624) (abstract)
The structure of poly(ethylene oxide) liquids: comparison of integral equation theory with molecular dynamics simulations and neutron scattering, JG Curro and AL Frischknecht, POLYMER, 46, 6500-6506 (2005). (DOI: 10.1016/j.polymer.2005.03.123) (abstract)
Packing of simulated friction modifier additives under confinement, ML Greenfield and H Ohtani, LANGMUIR, 21, 7568-7578 (2005). (DOI: 10.1021/la046862l) (abstract)
Modeling inelasticity and failure in gold nanowires, HS Park and JA Zimmerman, PHYSICAL REVIEW B, 72, 054106 (2005). (DOI: 10.1103/PhysRevB.72.054106) (abstract)
Performance optimization of irregular codes based on the combination of reordering and blocking, techniques, JC Pichel and DB Heras and JC Cabaleiro and FF Rivera, PARALLEL COMPUTING, 31, 858-876 (2005). (DOI: 10.1016/j.parco.2005.04.012) (abstract)
Parallel implementation of molecular dynamics simulation for short- ranged interaction, JS Wu and YL Hsu and YM Lee, COMPUTER PHYSICS COMMUNICATIONS, 170, 175-185 (2005). (DOI: 10.1016/j.cpc.2005.03.110) (abstract)
Extrapolation of rheological properties for lubricant components with Stokes-Ginstein relationships, PA Gordon, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 44, 5828-5835 (2005). (DOI: 10.1021/ie050156d) (abstract)
Faster neighbour list generation using a novel lattice vector representation, DR Mason, COMPUTER PHYSICS COMMUNICATIONS, 170, 31-41 (2005). (DOI: 10.1016/j.cpc.2005.03.111) (abstract)
Interlayer structure and bonding in nonswelling primary amine intercalated clays, HC Greenwell and MJ Harvey and P Boulet and AA Bowden and PV Coveney and A Whiting, MACROMOLECULES, 38, 6189-6200 (2005). (DOI: 10.1021/ma0503817) (abstract)
Massively parallel implementation of a fast multipole method for distributed memory machines, J Kurzak and BM Pettitt, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 65, 870-881 (2005). (DOI: 10.1016/j.jpdc.2005.02.001) (abstract)
Molecular dynamics calculations of near-critical liquid oxygen droplet surface tension, MM Micci and SJ Lee and B Vieille and C Chauveau and I Gokalp, ATOMIZATION AND SPRAYS, 15, 413-422 (2005). (DOI: 10.1615/AtomizSpr.v15.i4.40) (abstract)
Molecular dynamics simulations of layer-by-layer assembly of polyelectrolytes at charged surfaces: Effects of chain degree of polymerization and fraction of charged monomers, PA Patel and J Jeon and PT Mather and AV Dobrynin, LANGMUIR, 21, 6113-6122 (2005). (DOI: 10.1021/la050432t) (abstract)
Parallel implementation of macro-scale pseudo-particle simulation for particle-fluid systems, XW Wang and L Guo and W Ge and DX Tang and JS Ma and ZY Yang and JH Li, COMPUTERS & CHEMICAL ENGINEERING, 29, 1543-1553 (2005). (DOI: 10.1016/j.compchemeng.2004.12.006) (abstract)
Molecular dynamics simulations of polyampholyte-polyelectrolyte complexes in solutions, J Jeon and AV Dobrynin, MACROMOLECULES, 38, 5300-5312 (2005). (DOI: 10.1021/ma050303j) (abstract)
Frictional dynamics of perfluorinated self-assembled monolayers on amorphous SiO2, CD Lorenz and EB Webb and MJ Stevens and M Chandross and GS Grest, TRIBOLOGY LETTERS, 19, 93-99 (2005). (DOI: 10.1007/s11249-005-5085-4) (abstract)
Molecular dynamics simulation of thermal and mechanical properties of polyimide-carbon-nanotube composites, D Qi and J Hinkley and GW He, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 13, 493-507 (2005). (DOI: 10.1088/0965-0393/13/4/002) (abstract)
Disorder effects on the strain response of model polymer networks, C Svaneborg and GS Grest and R Everaers, POLYMER, 46, 4283-4295 (2005). (DOI: 10.1016/j.polymer.2005.03.008) (abstract)
Nanophase segregation and water dynamics in the dendrion diblock copolymer formed from the Frechet polyaryl ethereal dendrimer and linear PTFE, SS Jang and ST Lin and T Cagin and V Molinero and WA Goddard, JOURNAL OF PHYSICAL CHEMISTRY B, 109, 10154-10167 (2005). (DOI: 10.1021/jp050125w) (abstract)
Orientational dynamics and dye-DNA interactions in a dye-labeled DNA aptamer, JR Unruh and G Gokulrangan and GH Lushington and CK Johnson and GS Wilson, BIOPHYSICAL JOURNAL, 88, 3455-3465 (2005). (DOI: 10.1529/biophysj.104.054148) (abstract)
Control of silicate nanocomposite morphology in binary fluids: Coarse- grained molecular dynamics simulations, KL Anderson and A Sinsawat and RA Vaia and BL Farmer, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 43, 1014-1024 (2005). (DOI: 10.1002/polb.20391) (abstract)
Phase change of a confined subcooled simple liquid in a nanoscale cavity, PAE Schoen and D Poulikakos and S Arcidiacono, PHYSICAL REVIEW E, 71, 041602 (2005). (DOI: 10.1103/PhysRevE.71.041602) (abstract)
Slip behavior in liquid films on surfaces of patterned wettability: Comparison between continuum and molecular dynamics simulations, NV Priezjev and AA Darhuber and SM Troian, PHYSICAL REVIEW E, 71, 041608 (2005). (DOI: 10.1103/PhysRevE.71.041608) (abstract)
Molecular dynamics simulations of nanoindentation of beta-SiC with diamond indenter, A Noreyan and JG Amar and I Marinescu, MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY, 117, 235-240 (2005). (DOI: 10.1016/j.mseb.2004.11.016) (abstract)
Detailed atomistic molecular dynamics simulation of cis-1,4-poly(butadiene), G Tsolou and VG Mavrantzas and DN Theodorou, MACROMOLECULES, 38, 1478-1492 (2005). (DOI: 10.1021/ma0491210) (abstract)
Structures and properties of self-assembled monolayers of bistable 2rotaxanes on Au(111) surfaces from molecular dynamics simulations validated with experiment, SS Jang and YH Jang and YH Kim and WA Goddard and AH Flood and BW Laursen and HR Tseng and JF Stoddart and JO Jeppesen and JW Choi and DW Steuerman and E DeIonno and JR Heath, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127, 1563-1575 (2005). (DOI: 10.1021/ja044530x) (abstract)
Molecular dynamics simulations of polyelectrolyte multilayering on a charged particle, V Panchagnula and J Jeon and JF Rusling and AV Dobrynin, LANGMUIR, 21, 1118-1125 (2005). (DOI: 10.1021/la047741o) (abstract)
OOPSE: An object-oriented parallel simulation engine for molecular dynamics, MA Meineke and CF Vardeman and T Lin and CJ Fennell and JD Gezelter, JOURNAL OF COMPUTATIONAL CHEMISTRY, 26, 252-271 (2005). (DOI: 10.1002/jcc.20161) (abstract)
Polymer melt near a solid surface: A molecular dynamics study of chain conformations and desorption dynamics, KA Smith and M Vladkov and JL Barrat, MACROMOLECULES, 38, 571-580 (2005). (DOI: 10.1021/ma048096v) (abstract)
Temperature-quench molecular dynamics simulations for fluid phase equilibria, F Martinez-Veracoechea and EA Muller, MOLECULAR SIMULATION, 31, 33-43 (2005). (DOI: 10.1080/08927020412331298991) (abstract)
Symmetrical data sieving for noncontiguous I/O accesses in molecular dynamics simulations, MB Ibanez and F Garcia and J Carretero, RECENT ADVANCES IN PARALLEL VIRTUAL MACHINE AND MESSAGE PASSING INTERFACE, PROCEEDINGS, 3666, 441-448 (2005). (abstract)
Molecular dynamics simulation of uranyl(VI) adsorption equilibria onto an external montmorillonite surface, JA Greathouse and RT Cygan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7, 3580-3586 (2005). (DOI: 10.1039/b509307d) (abstract)
Feature activated molecular dynamics: Parallelization and application to systems with globally varying mechanical fields, M Prasad and T Sinno, JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN, 12, 17-34 (2005). (DOI: 10.1007/s10820-005-0697-4) (abstract)
A simple parallelization of a FMM-based serial beam-beam interaction code, PM Alsing and V Boocha and M Vogt and J Ellison and T Sen, COMPUTATIONAL ACCELERATOR PHYSICS 2002, 175, 13-24 (2005). (abstract)
Defects and friction in alkylsilane self-assembled monolayers, M Chandross and GS Grest and MJ Stevens and EB Webb, RELIABILITY, TESTING AND CHARACTERIZATION OF MEMS/MOEMS III, 5343, 207-214 (2004). (DOI: 10.1117/12.524562) (abstract)
Large-scale molecular dynamics simulation of bubble nucleation, JZ Wang and M Chen and B Wang and JW Shu and ZY Guo, PROCEEDINGS OF THE 3RD INTERNATIONAL SYMPOSIUM ON HEAT TRANSFER ENHANCEMENT AND ENERGY CONSERVATION, VOLS 1 AND 2, 228-234 (2004). (abstract)
A comparison of 4X InfiniBand and quadrics Elan-4 technolooies, R Brightwell and D Doerfler and KD Underwood, 2004 IEEE INTERNATIONAL CONFERENCE ON CLUSTER COMPUTING, 193-204 (2004). (DOI: 10.1109/CLUSTR.2004.1392617) (abstract)
A parallel engine for graphical interactive molecular dynamics simulations, ER Rodrigues and AJ Preto and S Stephany, 16TH SYMPOSIUM ON COMPUTER ARCHITECTURE AND HIGH PERFORMANCE COMPUTING, PROCEEDINGS, 150-157 (2004). (DOI: 10.1109/SBAC- PAD.2004.3) (abstract)
An adaptive algorithm selection framework, H Yu and DM Zhang and L Rauchwerger, 13TH INTERNATIONAL CONFERENCE ON PARALLEL ARCHITECTURE AND COMPILATION TECHNIQUES, PROCEEDINGS, 278-289 (2004). (abstract)
Multiscale modelling of nanostructures, DD Vvedensky, JOURNAL OF PHYSICS-CONDENSED MATTER, 16, R1537-R1576 (2004). (DOI: 10.1088/0953-8984/16/50/R01) (abstract)
Atomistic simulations of biologically realistic transmembrane potential gradients, JN Sachs and PS Crozier and TB Woolf, JOURNAL OF CHEMICAL PHYSICS, 121, 10847-10851 (2004). (DOI: 10.1063/1.1826056) (abstract)
Conformational sampling and dynamics of membrane proteins from 10-nanosecond computer simulations, JD Faraldo-Gomez and LR Forrest and M Baaden and PJ Bond and C Domene and G Patargias and J Cuthbertson and MSP Sansom, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 57, 783-791 (2004). (DOI: 10.1002/prot.20257) (abstract)
Effect of monomeric sequence on nanostructure and water dynamics in Nafion 117, SS Jang and V Molinero and T Cagin and WA Goddard, SOLID STATE IONICS, 175, 805-808 (2004). (DOI: 10.1016/j.ssi.2004.08.039) (abstract)
Morphology of evaporated multiblock copolymer membranes studied by molecular dynamics simulations, M Tsige and TR Mattsson and GS Grest, MACROMOLECULES, 37, 9132-9138 (2004). (DOI: 10.1021/ma048509s) (abstract)
Hildebrand and Hansen solubility parameters from molecular dynamics with applications to electronic nose polymer sensors, M Belmares and M Blanco and WA Goddard and RB Ross and G Caldwell and SH Chou and J Pham and PM Olofson and C Thomas, JOURNAL OF COMPUTATIONAL CHEMISTRY, 25, 1814-1826 (2004). (DOI: 10.1002/jcc.20098) (abstract)
General relationships between the mobility of a chain fluid and various computed scalar metrics, J Budzien and JD McCoy and DB Adolf, JOURNAL OF CHEMICAL PHYSICS, 121, 10291-10298 (2004). (DOI: 10.1063/1.1808694) (abstract)
Frictional dynamics of fluorine-terminated alkanethiol self-assembled monolayers, B Park and CD Lorenz and M Chandross and MJ Stevens and GS Grest and OA Borodin, LANGMUIR, 20, 10007-10014 (2004). (DOI: 10.1021/la0491091) (abstract)
Interdiffusion of solvent into glassy polymer films: A molecular dynamics study, M Tsige and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 121, 7513-7519 (2004). (DOI: 10.1063/1.1797992) (abstract)
Reactive bond-order simulations using both spatial and temporal approaches to parallelism, SJ Stuart and Y Li and O Kum and JW Mintmire and AF Voter, STRUCTURAL CHEMISTRY, 15, 479-486 (2004). (DOI: 10.1023/B:STUC.0000037905.54615.b0) (abstract)
Parallelizing of macro-scale pseudo-particle modeling for particle- fluid systems, DX Tang and W Ge and XW Wang and JS Ma and L Guo and JH Li, SCIENCE IN CHINA SERIES B-CHEMISTRY, 47, 434-442 (2004). (DOI: 10.1360/04yb0020) (abstract)
Molecular dynamics simulations of palladium cluster growth on flat and rough graphite surfaces, P Brault and G Moebs, EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS, 28, 43-50 (2004). (DOI: 10.1051/epjap:2004161) (abstract)
Multi-scale modeling of polyimides, TC Clancy, POLYMER, 45, 7001-7010 (2004). (DOI: 10.1016/j.polymer.2004.08.009) (abstract)
Fracture behavior of triglyceride-based adhesives, CD Lorenz and MJ Stevens and RP Wool, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 42, 3333-3343 (2004). (DOI: 10.1002/polb.20198) (abstract)
Mechanically controlled, seeded formation of a nanoscale metastable phase in ionic compounds, JW Palko and M Durandurdu and J Kieffer, NANO LETTERS, 4, 1769-1773 (2004). (DOI: 10.1021/nl0491879) (abstract)
Molecular dynamics study of a surfactant-mediated decane-water interface: Effect of molecular architecture of alkyl benzene sulfonate, SS Jang and ST Lin and PK Maiti and M Blanco and WA Goddard and P Shuler and YC Tang, JOURNAL OF PHYSICAL CHEMISTRY B, 108, 12130-12140 (2004). (DOI: 10.1021/jp048773n) (abstract)
Comparison of random-walk density functional theory to simulation for bead-spring homopolymer melts, AL Frischknecht and JG Curro, JOURNAL OF CHEMICAL PHYSICS, 121, 2788-2797 (2004). (DOI: 10.1063/1.1768517) (abstract)
Finite size effects in determination of thermal conductivities: Comparing molecular dynamics results with simple models, P Chantrenne and JL Barrat, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 126, 577-585 (2004). (DOI: 10.1115/1.1777582) (abstract)
Molecular dynamics simulations of electrostatic layer-by-layer self- assembly, V Panchagnula and J Jeon and AV Dobrynin, PHYSICAL REVIEW LETTERS, 93, 037801 (2004). (DOI: 10.1103/PhysRevLett.93.037801) (abstract)
Effect of strain history on stress and permanent set in cross-linking networks: A molecular dynamics study, DR Rottach and JG Curro and GS Grest and AP Thompson, MACROMOLECULES, 37, 5468-5473 (2004). (DOI: 10.1021/ma049723j) (abstract)
Spreading dynamics of polymer nanodroplets in cylindrical geometries, DR Heine and GS Grest and EB Webb, PHYSICAL REVIEW E, 70, 011606 (2004). (DOI: 10.1103/PhysRevE.70.011606) (abstract)
Oscillatory behavior of nanodroplets, S Arcidiacono and D Poulikakos and Y Ventikos, PHYSICAL REVIEW E, 70, 011505 (2004). (DOI: 10.1103/PhysRevE.70.011505) (abstract)
Molecular dynamics study of the evaporation process in polymer films, M Tsige and GS Grest, MACROMOLECULES, 37, 4333-4335 (2004). (DOI: 10.1021/ma049509v) (abstract)
Experiments with parallelizing tribology simulations, V Chaudhary and WL Hase and H Jiang and L Sun and D Thaker, JOURNAL OF SUPERCOMPUTING, 28, 323-343 (2004). (DOI: 10.1023/B:SUPE.0000022103.01620.f3) (abstract)
Large-scale MD simulations for studying the interlayer structure in cationic and anionic clays and nanocomposite materials, PV Coveney and HC Greenwell, GEOCHIMICA ET COSMOCHIMICA ACTA, 68, A106-A106 (2004). (abstract)
Atomistic simulations of end-linked poly(dimethylsiloxane) networks: Structure and relaxation, DR Heine and GS Grest and CD Lorenz and M Tsige and MJ Stevens, MACROMOLECULES, 37, 3857-3864 (2004). (DOI: 10.1021/ma035760j) (abstract)
Anomalous mixing behavior of polyisobutylene/polypropylene blends: Molecular dynamics simulation study, E Jaramillo and DT Wu and GS Grest and JG Curro, JOURNAL OF CHEMICAL PHYSICS, 120, 8883-8886 (2004). (DOI: 10.1063/1.1742761) (abstract)
Effects of chain stiffness and penetrant size on penetrant diffusion in simple polymers: deduced relations from simulation and PRISM theory, J Budzien and JD McCoy and D Rottach and JG Curro, POLYMER, 45, 3923-3932 (2004). (DOI: 10.1016/j.polymer.2003.12.084) (abstract)
Simulation of hydrated Li+-, Na+- and K+-montmorillonite/polymer nanocomposites using large-scale molecular dynamics, P Boulet and PV Covency and S Stackhouse, CHEMICAL PHYSICS LETTERS, 389, 261-267 (2004). (DOI: 10.1016/j.cplett.2004.03.084) (abstract)
Surface tension of quantum fluids from molecular simulations, XC Zhao and JK Johnson and CE Rasmussen, JOURNAL OF CHEMICAL PHYSICS, 120, 8707-8715 (2004). (DOI: 10.1063/1.1695317) (abstract)
Nanophase-segregation and transport in Nafion 117 from molecular dynamics simulations: Effect of monomeric sequence, SS Jang and V Molinero and T Cagin and WA Goddard, JOURNAL OF PHYSICAL CHEMISTRY B, 108, 3149-3157 (2004). (DOI: 10.1021/jp036842c) (abstract)
Industrial property prediction using Towhee and LAMMPS, MG Martin and AP Thompson, FLUID PHASE EQUILIBRIA, 217, 105-110 (2004). (DOI: 10.1016/j.fluid.2003.06.007) (abstract)
A note on N-body computations with cutoffs, M Snir, THEORY OF COMPUTING SYSTEMS, 37, 295-318 (2004). (DOI: 10.1007/s00224-003-1071-0) (abstract)
Simulation of sheared suspensions with a parallel implementation of QDPD, JS Sims and N Martys, JOURNAL OF RESEARCH OF THE NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY, 109, 267-277 (2004). (DOI: 10.6028/jres.109.017) (abstract)
Partial rigid-body dynamics in NPT, NPAT and NP gamma T ensembles for proteins and membranes, M Ikeguchi, JOURNAL OF COMPUTATIONAL CHEMISTRY, 25, 529-541 (2004). (DOI: 10.1002/jcc.10402) (abstract)
Parallel programming library for molecular dynamics simulations, R Trobec and M Sterk and M Praprotnik and D Janezic, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 96, 530-536 (2004). (DOI: 10.1002/qua.10742) (abstract)
Molecular dynamics simulation of solvent-polymer interdiffusion: Fickian diffusion, M Tsige and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 120, 2989-2995 (2004). (DOI: 10.1063/1.1640347) (abstract)
Mapping molecular models to continuum theories for partially miscible fluids, C Denniston and MO Robbins, PHYSICAL REVIEW E, 69, 021505 (2004). (DOI: 10.1103/PhysRevE.69.021505) (abstract)
Time and length scales in supercooled liquids, L Berthier, PHYSICAL REVIEW E, 69, 020201 (2004). (DOI: 10.1103/PhysRevE.69.020201) (abstract)
Discrete element simulations of stress distributions in silos: crossover from two to three dimensions, JW Landry and GS Grest and SJ Plimpton, POWDER TECHNOLOGY, 139, 233-239 (2004). (DOI: 10.1016/j.powtec.2003.10.016) (abstract)
Effect of end-tethered polymers on surface adhesion of glassy polymers, SW Sides and GS Grest and MJ Stevens and SJ Plimpton, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 42, 199-208 (2004). (DOI: 10.1002/polb.10672) (abstract)
A computational model for high speed screening of polymer microstructures, KG Wang and ME Glicksman and K Rajan, MACROMOLECULAR RAPID COMMUNICATIONS, 25, 377-381 (2004). (DOI: 10.1002/marc.200300174) (abstract)
Automatic generation of optimized parallel codes for N-body simulations, DE Singh and MJ Martin and FF Rivera, PARALLEL PROCESSING AND APPLIED MATHEMATICS, 3019, 323-330 (2004). (abstract)
A new scalable parallel method for molecular dynamics based on cell- block data structure, XL Cao and ZY Mo, PARALLEL AND DISTRIBUTED PROCESSING AND APPLICATIONS, PROCEEDINGS, 3358, 757-764 (2004). (abstract)
Cluster-based parallel simulation for large scale molecular dynamics in microscale thermophysics, JW Shu and B Wang and WM Zheng, PARALLEL AND DISTRIBUTED PROCESSING AND APPLICATIONS, PROCEEDINGS, 3358, 200-211 (2004). (abstract)
Analysis of a distributed methodology for hard sphere collisional simulations, MC Lewis and N Wing, PDPTA'03: PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PARALLEL AND DISTRIBUTED PROCESSING TECHNIQUES AND APPLICATIONS, VOLS 1-4, 1208-1214 (2003). (abstract)
A new methodology for granular flow simulations of planetary rings - Collision handling, MC Lewis and GR Stewart, IASTED: PROCEEDINGS OF THE IASTED INTERNATIONAL CONFERENCE ON MODELLING AND SIMULATION, 292-297 (2003). (abstract)
Mapping molecular simulations to continuum models for binary fluids, C Denniston and MO Robbins, COMPUTER SIMULATION STUDIES IN CONDENSED- MATTER PHYSICS XV, 90, 163-175 (2003). (abstract)
Spreading dynamics of polymer nanodroplets, DR Heine and GS Grest and EB Webb, PHYSICAL REVIEW E, 68, 061603 (2003). (DOI: 10.1103/PhysRevE.68.061603) (abstract)
MD simulation for nanocrystals, XL Ma and W Yang, ACTA MECHANICA SINICA, 19, 485-507 (2003). (abstract)
Molecular dynamics simulation on burst and arrest of stacking faults in nanocrystalline Cu under nanoindentation, XL Ma and W Yang, NANOTECHNOLOGY, 14, 1208-1215 (2003). (DOI: 10.1088/0957-4484/14/11/009) (abstract)
Engineering high-performance legacy codes as CORBA components for problem-solving environments, M Li and DW Walker and OF Rana and Y Huang and PT Williams and RC Ward, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 63, 1152-1163 (2003). (DOI: 10.1016/j.jpdc.2003.07.006) (abstract)
Solute mobility and packing fraction: A new look at the Doolittle equation for the polymer glass transition, J Budzien and JD McCoy and DB Adolf, JOURNAL OF CHEMICAL PHYSICS, 119, 9269-9273 (2003). (DOI: 10.1063/1.1615231) (abstract)
Molecular dynamics simulation of dark-adapted rhodopsin in an explicit membrane bilayer: Coupling between local retinal and larger scale conformational change, PS Crozier and MJ Stevens and LR Forrest and TB Woolf, JOURNAL OF MOLECULAR BIOLOGY, 333, 493-514 (2003). (DOI: 10.1016/j.jmb.2003.08.045) (abstract)
Remeshed smoothed particle hydrodynamics for the simulation of laminar chemically reactive flows, AK Chaniotis and CE Frouzakis and JC Lee and AG Tomboulides and D Poulikakos and K Boulouchos, JOURNAL OF COMPUTATIONAL PHYSICS, 191, 1-17 (2003). (DOI: 10.1016/S0021-9991(03)00302-4) (abstract)
Nonequilibrium molecular dynamics simulation of electro-osmotic flow in a charged nanopore, AP Thompson, JOURNAL OF CHEMICAL PHYSICS, 119, 7503-7511 (2003). (DOI: 10.1063/1.1609194) (abstract)
Molecular pore network models of nanoporous materials, M Sahimi and TT Tsotsis, PHYSICA B-CONDENSED MATTER, 338, 291-297 (2003). (DOI: 10.1016/j.physb.2003.08.057) (abstract)
Molecular modeling of fluid-phase equilibria using an isotropic multipolar potential, EA Muller and LD Gelb, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 42, 4123-4131 (2003). (DOI: 10.1021/ie030033y) (abstract)
Fracture behavior of Lennard-Jones glasses, CD Lorenz and MJ Stevens, PHYSICAL REVIEW E, 68, 021802 (2003). (DOI: 10.1103/PhysRevE.68.021802) (abstract)
Optimization techniques for parallel force-decomposition algorithm in molecular dynamic simulations, JW Shu and B Wang and M Chen and JZ Wang and WM Zheng, COMPUTER PHYSICS COMMUNICATIONS, 154, 121-130 (2003). (DOI: 10.1016/S0010-4655(03)00290-X) (abstract)
Blue Matter, an application framework for molecular simulation on Blue Gene, BG Fitch and RS Germain and M Mendell and J Pitera and M Pitman and A Rayshubskiy and Y Sham and F Suits and W Swope and TJC Ward and Y Zhestkov and R Zhou, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 63, 759-773 (2003). (DOI: 10.1016/S0743-7315(03)00084-4) (abstract)
Confined granular packings: Structure, stress, and forces, JW Landry and GS Grest and LE Silbert and SJ Plimpton, PHYSICAL REVIEW E, 67, 041303 (2003). (DOI: 10.1103/PhysRevE.67.041303) (abstract)
Improved united atom force field for poly(dimethylsiloxane), AL Frischknecht and JG Curro, MACROMOLECULES, 36, 2122-2129 (2003). (DOI: 10.1021/ma025763g) (abstract)
Interactions and structure of poly(dimethylsiloxane) at silicon dioxide surfaces: Electronic structure and molecular dynamics studies, M Tsige and T Soddemann and SB Rempe and GS Grest and JD Kress and MO Robbins and SW Sides and MJ Stevens and E Webb, JOURNAL OF CHEMICAL PHYSICS, 118, 5132-5142 (2003). (DOI: 10.1063/1.1545091) (abstract)
Validity of effective medium theory for aluminium under tension, T Kitamura and Y Umeno, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 11, 127-136 (2003). (DOI: 10.1088/0965-0393/11/2/302) (abstract)
On the calculation of supercritical fluid-solid equilibria by molecular simulation, S Albo and EA Muller, JOURNAL OF PHYSICAL CHEMISTRY B, 107, 1672-1678 (2003). (DOI: 10.1021/jp026894m) (abstract)
Role of intramolecular energy on polyolefin miscibility: Isotactic polypropylene/polyethylene blends, D Heine and DT Wu and JG Curro and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 118, 914-924 (2003). (DOI: 10.1063/1.1516591) (abstract)
Exploiting non-blocking remote memory access communication in scientific benchmarks, V Tipparaju and M Krishnan and J Nieplocha and G Santhanaraman and D Panda, HIGH PERFORMANCE COMPUTING - HIPC 2003, 2913, 248-258 (2003). (abstract)
Performance analysis of Blue Gene/L using parallel discrete event simulation, E Upchurch and PL Springer and M Brodowicz and S Brunett and TD Gottschalk, HIGH PERFORMANCE COMPUTING - HIPC 2003, 2913, 2-11 (2003). (abstract)
Experiments with parallelizing a tribology application, V Chaudhary and WL Hase and H Jiang and L Sun and D Thakert, 2002 INTERNATIONAL CONFERENCE ON PARALLEL PROCESSING, PROCEEDINGS OF THE WORKSHOPS, 344-351 (2002). (DOI: 10.1109/ICPPW.2002.1039750) (abstract)
Distributed load balancing for molecular dynamics simulations, A Di Serio and MB Ibanez, 16TH ANNUAL INTERNATIONAL SYMPOSIUM ON HIGH PERFORMANCE COMPUTING SYSTEMS AND APPLICATIONS, PROCEEDINGS, 284-289 (2002). (DOI: 10.1109/HPCSA.2002.1019172) (abstract)
Damascene process simulation using molecular dynamics, SP Ju and CI Weng and CC Hwang, JOURNAL OF APPLIED PHYSICS, 92, 7062-7069 (2002). (DOI: 10.1063/1.1519947) (abstract)
Location of phase equilibria by temperature-quench molecular dynamics simulations, LD Gelb and EA Muller, FLUID PHASE EQUILIBRIA, 203, 1-14 (2002). (DOI: 10.1016/S0378-3812(02)00174-7) (abstract)
Friction between alkylsilane monolayers: Molecular simulation of ordered monolayers, M Chandross and GS Grest and MJ Stevens, LANGMUIR, 18, 8392-8399 (2002). (DOI: 10.1021/la025598y) (abstract)
A large scale molecular dynamics simulation code using the fast multipole algorithm (FMD): performance and application, JA Lupo and ZQ Wang and AM McKenney and R Pachter and W Mattson, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 21, 89-99 (2002). (DOI: 10.1016/S1093-3263(02)00125-0) (abstract)
Demonstrating the scalability of a molecular dynamics application on a petaflops computer, GS Almasi and C Cascaval and JG Castanos and M Denneau and W Donath and M Eleftheriou and M Giampapa and H Ho and D Lieber and JE Moreira and D Newns and M Snir and HS Warren, INTERNATIONAL JOURNAL OF PARALLEL PROGRAMMING, 30, 317-351 (2002). (DOI: 10.1023/A:1019856029918) (abstract)
On the parallelization of molecular dynamics codes, GP Trabado and O Plata and EL Zapata, COMPUTER PHYSICS COMMUNICATIONS, 147, 711-715 (2002). (DOI: 10.1016/S0010-4655(02)00381-8) (abstract)
The new biology and computational statistical physics, MD Rintoul, COMPUTER PHYSICS COMMUNICATIONS, 146, 77-83 (2002). (DOI: 10.1016/S0010-4655(02)00437-X) (abstract)
A cell multipole based domain decomposition algorithm for molecular dynamics simulation of systems of arbitrary shape, P Lakshminarasimhulu and JD Madura, COMPUTER PHYSICS COMMUNICATIONS, 144, 141-153 (2002). (DOI: 10.1016/S0010-4655(02)00157-1) (abstract)
Dynamic load balancing for short-range parallel molecular dynamics simulations, ZY Mo and JL Zhang and QD Cai, INTERNATIONAL JOURNAL OF COMPUTER MATHEMATICS, 79, 165-177 (2002). (DOI: 10.1080/0020716029004810) (abstract)
Large-scale simulation of adhesion dynamics for end-grafted polymers, SW Sides and GS Grest and MJK Stevens, MACROMOLECULES, 35, 566-573 (2002). (DOI: 10.1021/ma0114739) (abstract)
Evaluation of a nearest-neighbor load balancing strategy for parallel molecular Simulations in MPI environment, A Di Serio and MB Ibanez, RECENT ADVANCES IN PARALLEL VITUAL MACHINE AND MESSAGE PASSING INTERFACE, PROCEEDINGS, 2474, 226-233 (2002). (abstract)
The performance of different communication mechanisms and algorithms used for parallelization of molecular dynamics code, R Metkowski and P Bala and T Clark, PARALLEL PROCESSING APPLIED MATHEMATICS, 2328, 154-161 (2002). (abstract)
MPiSIM: Massively parallel simulation tool for metallic system, Y Qi and T Cagin and WA Goddard, JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN, 8, 185-192 (2002). (abstract)
Phase equilibria of multicomponent systems using parallel molecular dynamics algorithms, LD Gelb and ME Suarez and EA Muller, FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION, 97, 187-190 (2001). (abstract)
Length scale and time scale effects on the plastic flow of fcc metals, MF Horstemeyer and MI Baskes and SJ Plimpton, ACTA MATERIALIA, 49, 4363-4374 (2001). (DOI: 10.1016/S1359-6454(01)00149-5) (abstract)
Computational nanoscale plasticity simulations using embedded atom potentials, MF Horstemeyer and MI Baskes and SJ Plimpton, THEORETICAL AND APPLIED FRACTURE MECHANICS, 37, 49-98 (2001). (DOI: 10.1016/S0167-8442(01)00090-8) (abstract)
An approach to simulate the motion of spherical and non-spherical fuel particles in combustion chambers, A Dziugys and B Peters, GRANULAR MATTER, 3, 231-265 (2001). (DOI: 10.1007/PL00010918) (abstract)
Granular flow down an inclined plane: Bagnold scaling and rheology, LE Silbert and D Ertas and GS Grest and TC Halsey and D Levine and SJ Plimpton, PHYSICAL REVIEW E, 64, 051302 (2001). (DOI: 10.1103/PhysRevE.64.051302) (abstract)
Surface-tethered chains entangled in a polymer melt: Effects on adhesion dynamics, SW Sides and GS Grest and MJ Stevens, PHYSICAL REVIEW E, 64, 050802 (2001). (DOI: 10.1103/PhysRevE.64.050802) (abstract)
Scalability and performance of two large Linux clusters, R Brightwell and S Plimpton, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 61, 1546-1569 (2001). (DOI: 10.1006/jpdc.2001.1756) (abstract)
Wrapping MPI-based legacy codes as Java/CORBA components, MZ Li and OF Rana and DW Walker, FUTURE GENERATION COMPUTER SYSTEMS, 18, 213-223 (2001). (DOI: 10.1016/S0167-739X(00)00093-5) (abstract)
Characterizing the function of unstructured proteins: Simulations of charged polymers under confinement, JN Bright and MJ Stevens and J Hoh and TB Woolf, JOURNAL OF CHEMICAL PHYSICS, 115, 4909-4918 (2001). (DOI: 10.1063/1.1392361) (abstract)
Vectorization of the generalized Born model for molecular dynamics on shared-memory computers, CP Sosa and T Hewitt and MR Lee and DA Case, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 549, 193-201 (2001). (DOI: 10.1016/S0166-1280(01)00497-3) (abstract)
Molecular dynamics simulation of nanodroplet evaporation, JH Walther and P Koumoutsakos, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 123, 741-748 (2001). (DOI: 10.1115/1.1370517) (abstract)
Dynamics of exchange at gas-zeolite interfaces I: Pure component n-butane and isobutane, M Chandross and EB Webb and GS Grest and MG Martin and AP Thompson and MW Roth, JOURNAL OF PHYSICAL CHEMISTRY B, 105, 5700-5712 (2001). (DOI: 10.1021/jp002967v) (abstract)
Effect of pressure, membrane thickness, and placement of control volumes on the flux of methane through thin silicalite membranes: A dual control volume grand canonical molecular dynamics study, MG Martin and AP Thompson and TM Nenoff, JOURNAL OF CHEMICAL PHYSICS, 114, 7174-7181 (2001). (DOI: 10.1063/1.1360256) (abstract)
Using Amdahl's law as a metric to drive code parallelization: Two case studies, M Horoi and RJ Enbody, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 15, 75-80 (2001). (DOI: 10.1177/109434200101500107) (abstract)
Atomic and electronic structure of high-energy grain boundaries in silicon and carbon, F Cleri, COMPUTATIONAL MATERIALS SCIENCE, 20, 351-362 (2001). (DOI: 10.1016/S0927-0256(00)00194-4) (abstract)
Self-consistent integral equation theory for polyolefins: Comparison to molecular dynamics simulations and x-ray scattering, M Putz and JG Curro and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 114, 2847-2860 (2001). (abstract)
Computational approaches to nanomineralogy, JR Rustad and W Dzwinel and DA Yuen, NANOPARTICLES AND THE ENVIRONMENT, 44, 191-216 (2001). (DOI: 10.2138/rmg.2001.44.06) (abstract)
Blue Gene: A vision for protein science using a petaflop supercomputer, F Allen and G Almasi and W Andreoni and D Beece and BJ Berne and A Bright and J Brunheroto and C Cascaval and J Castanos and P Coteus and P Crumley and A Curioni and M Denneau and W Donath and M Eleftheriou and B Fitch and B Fleischer and CJ Georgiou and R Germain and M Giampapa and D Gresh and M Gupta and R Haring and H Ho and P Hochschild and S Hummel and T Jonas and D Lieber and G Martyna and K Maturu and J Moreira and D Newns and M Newton and R Philhower and T Picunko and J Pitera and M Pitman and R Rand and A Royyuru and V Salapura and A Sanomiya and R Shah and Y Sham and S Singh and M Snir and F Suits and R Swetz and WC Swope and N Vishnumurthy and TJC Ward and H Warren and R Zhou, IBM SYSTEMS JOURNAL, 40, 310-327 (2001). (DOI: 10.1147/sj.402.0310) (abstract)
Discrete element modelling on a cluster of workstations, JW Baugh and RKS Konduri, ENGINEERING WITH COMPUTERS, 17, 1-15 (2001). (DOI: 10.1007/PL00007192) (abstract)
Structural, thermodynamic and transport properties of xenon in the supercooled and amorphous states, Y Kadiri and N Jakse and I Charpentier and JL Bretonnet, THIRD INTERNATIONAL WORKSHOP ON NONDESTRUCTIVE TESTING AND COMPUTER SIMULATIONS IN SCIENCE AND ENGINEERING, 4064, 184-193 (2000). (DOI: 10.1117/12.375424) (abstract)
Implementing and evaluating an efficient dynamic load-balancer for distributed molecular dynamics simulation, N Sato and JM Jezequel, 2000 INTERNATIONAL WORKSHOPS ON PARALLEL PROCESSING, PROCEEDINGS, 277-283 (2000). (DOI: 10.1109/ICPPW.2000.869113) (abstract)
Molecular dynamics simulation of reverse micelles in supercritical carbon dioxide, S Salaniwal and ST Cui and HD Cochran and PT Cummings, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 39, 4543-4554 (2000). (DOI: 10.1021/ie000144m) (abstract)
Accelerating scientific discovery through computation and visualization, JS Sims and JG Hagedorn and PM Ketcham and SG Satterfield and TJ Griffin and WL George and HA Fowler and BA am Ende and HK Hung and RB Bohn and JE Koontz and NS Martys and CE Bouldin and JA Warren and DL Feder and CW Clark and BJ Filla and JE Devaney, JOURNAL OF RESEARCH OF THE NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY, 105, 875-894 (2000). (DOI: 10.6028/jres.105.068) (abstract)
Effects of dispersion forces on the structure and thermodynamics of fluid krypton, N Jakse and JM Bomont and I Charpentier and JL Bretonnet, PHYSICAL REVIEW E, 62, 3671-3678 (2000). (DOI: 10.1103/PhysRevE.62.3671) (abstract)
Computational chemistry on Fujitsu vector-parallel processors: Development and performance of applications software, AP Rendell and A Bliznyuk and T Huber and RH Nobes and EV Akhmatskaya and HA Fruchtl and PWC Kung and V Milman and H Lung, PARALLEL COMPUTING, 26, 887-911 (2000). (DOI: 10.1016/S0167-8191(00)00017-X) (abstract)
An adaptive load balancing method for parallel molecular dynamics simulations, YF Deng and RF Peierls and C Rivera, JOURNAL OF COMPUTATIONAL PHYSICS, 161, 250-263 (2000). (DOI: 10.1006/jcph.2000.6501) (abstract)
Parallel molecular dynamics simulations for short-ranged many-body potentials, CF Cornwell and LT Wille, COMPUTER PHYSICS COMMUNICATIONS, 128, 477-491 (2000). (DOI: 10.1016/S0010-4655(00)00051-5) (abstract)
Exploiting multiple levels of parallelism in Molecular Dynamics based calculations via modern techniques and software paradigms on distributed memory computers, ME Tuckerman and DA Yarne and SO Samuelson and AL Hughes and GJ Martyna, COMPUTER PHYSICS COMMUNICATIONS, 128, 333-376 (2000). (DOI: 10.1016/S0010-4655(00)00077-1) (abstract)
Parallel atomistic simulations, GS Heffelfinger, COMPUTER PHYSICS COMMUNICATIONS, 128, 219-237 (2000). (DOI: 10.1016/S0010-4655(00)00050-3) (abstract)
Parallel molecular dynamics simulations of alkane/hydroxylated alpha- aluminum oxide interfaces, S Roy and RY Jin and V Chaudhary and WL Hase, COMPUTER PHYSICS COMMUNICATIONS, 128, 210-218 (2000). (DOI: 10.1016/S0010-4655(00)00040-0) (abstract)
Constant pressure path integral molecular dynamics studies of quantum effects in the liquid state properties of n-alkanes, E Balog and AL Hughes and GJ Martyna, JOURNAL OF CHEMICAL PHYSICS, 112, 870-880 (2000). (DOI: 10.1063/1.480614) (abstract)
Domain-shifting algorithm: A new domain-decomposition scheme for molecular dynamics simulations on parallel computers, CC Liew and T Ikeshoji and N Saito and H Inomata, PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT, 205-210 (2000). (abstract)
Parallel constrained molecular dynamics, O Coulaud and PE Bernard, NUMERICAL ALGORITHMS, 24, 393-405 (2000). (DOI: 10.1023/A:1019170032549) (abstract)
Structure of supercritical fluid krypton at small scattering angle using parallel molecular dynamics simulation, N Jakse and I Charpentier, MOLECULAR SIMULATION, 23, 293-306 (2000). (DOI: 10.1080/08927020008025374) (abstract)
An XML based component model for generating scientific applications and performing large scale simulations in a meta-computing environment, OF Rana and MZ Li and DW Walker and M Shields, GENERATIVE AND COMPONENT- BASED SOFTWARE ENGINEERING, PROCEEDINGS, 1799, 210-224 (2000). (abstract)
Parallel molecular dynamics using OPENMP on a shared memory machine, R Couturier and C Chipot, COMPUTER PHYSICS COMMUNICATIONS, 124, 49-59 (2000). (DOI: 10.1016/S0010-4655(99)00432-4) (abstract)
Large scale simulation of parallel molecular dynamics, PE Bernard and T Gautier and D Trystram, IPPS/SPDP 1999: 13TH INTERNATIONAL PARALLEL PROCESSING SYMPOSIUM & 10TH SYMPOSIUM ON PARALLEL AND DISTRIBUTED PROCESSING, PROCEEDINGS, 638-644 (1999). (DOI: 10.1109/IPPS.1999.760544) (abstract)
Data-parallel support for numerical irregular problems, EL Zapata and O Plata and R Asenjo and GP Trabado, PARALLEL COMPUTING, 25, 1971-1994 (1999). (DOI: 10.1016/S0167-8191(99)00090-3) (abstract)
Simulations of the effect of diblock surfactant spacer molecules on micelle structure and function, BJ Palmer and J Liu and J Virden, LANGMUIR, 15, 7426-7431 (1999). (DOI: 10.1021/la990085l) (abstract)
Spatial correlations of mobility and immobility in a glass-forming Lennard-Jones liquid, C Donati and SC Glotzer and PH Poole and W Kob and SJ Plimpton, PHYSICAL REVIEW E, 60, 3107-3119 (1999). (DOI: 10.1103/PhysRevE.60.3107) (abstract)
Molecular-dynamics study of ductile and brittle fracture in model noncrystalline solids, ML Falk, PHYSICAL REVIEW B, 60, 7062-7070 (1999). (DOI: 10.1103/PhysRevB.60.7062) (abstract)
Scalable molecular-dynamics, visualization, and data-management algorithms for materials simulations, A Nakano and RK Kalia and P Vashishta, COMPUTING IN SCIENCE & ENGINEERING, 1, 39-47 (1999). (DOI: 10.1109/5992.790586) (abstract)
Molecular dynamics simulation of penetrant diffusion in amorphous polypropylene: Diffusion mechanisms and simulation size effects, TR Cuthbert and NJ Wagner and ME Paulaitis and G Murgia and B D'Aguanno, MACROMOLECULES, 32, 5017-5028 (1999). (DOI: 10.1021/ma980997e) (abstract)
Large slip effect at a nonwetting fluid-solid interface, JL Barrat and L Bocquet, PHYSICAL REVIEW LETTERS, 82, 4671-4674 (1999). (DOI: 10.1103/PhysRevLett.82.4671) (abstract)
NAMD2: Greater scalability for parallel molecular dynamics, L Kale and R Skeel and M Bhandarkar and R Brunner and A Gursoy and N Krawetz and J Phillips and A Shinozaki and K Varadarajan and K Schulten, JOURNAL OF COMPUTATIONAL PHYSICS, 151, 283-312 (1999). (DOI: 10.1006/jcph.1999.6201) (abstract)
Efficient parallel algorithms for molecular dynamics simulations, R Murty and D Okunbor, PARALLEL COMPUTING, 25, 217-230 (1999). (DOI: 10.1016/S0167-8191(98)00114-8) (abstract)
Interactive large-scale soil modeling using distributed high performance computing environments, AR Carrillo and JE West and DA Horner and JF Peters, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 13, 33-48 (1999). (abstract)
Parallel particle simulations of thin-film deposition, RA McCoy and YF Deng, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 13, 16-32 (1999). (DOI: 10.1177/109434209901300102) (abstract)
Molecular dynamics algorithms for path integrals at constant pressure, GJ Martyna and A Hughes and ME Tuckerman, JOURNAL OF CHEMICAL PHYSICS, 110, 3275-3290 (1999). (DOI: 10.1063/1.478193) (abstract)
Parallel/high-performance object-oriented scientific computing, B Mohr and F Bassetti and K Davis and S Huttemann and P Launay and DC Marinescu and DJ Miller and RL Vanderwart and M Muller and A Prodan, OBJECT- ORIENTED TECHNOLOGY, 1743, 222-239 (1999). (abstract)
Micro-mesoscopic analysis of interactive phenomena on tribological surfaces, H Inoue and N Sasaki and Y Inoue and M Koyama, JOURNAL OF JAPANESE SOCIETY OF TRIBOLOGISTS, 44, 403-408 (1999). (abstract)
Statistical models of brittle deformation - Part I: Introduction, D Krajcinovic and S Mastilovic, INTERNATIONAL JOURNAL OF PLASTICITY, 15, 401-426 (1999). (DOI: 10.1016/S0749-6419(98)00067-9) (abstract)
Influence of wetting properties on hydrodynamic boundary conditions at a fluid/solid interface, JL Barrat and L Bocquet, FARADAY DISCUSSIONS, 112, 119-127 (1999). (DOI: 10.1039/a809733j) (abstract)
Report on a parallel molecular dynamics implementation, PE Bernard and D Trystram, PARALLEL COMPUTING: FUNDAMENTALS, APPLICATIONS AND NEW DIRECTIONS, 12, 217-220 (1998). (abstract)
Direct molecular simulation of gradient-driven diffusion, AP Thompson and DM Ford and GS Heffelfinger, JOURNAL OF CHEMICAL PHYSICS, 109, 6406-6414 (1998). (DOI: 10.1063/1.477284) (abstract)
Optimization techniques for parallel molecular dynamics using domain decomposition, M Putz and A Kolb, COMPUTER PHYSICS COMMUNICATIONS, 113, 145-167 (1998). (DOI: 10.1016/S0010-4655(98)00074-5) (abstract)
Ab initio dynamics of rapid fracture, FF Abraham and D Brodbeck and WE Rudge and JQ Broughton and D Schneider and B Land and D Lifka and J Gerner and M Rosenkrantz and J Skovira and H Gao, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 6, 639-670 (1998). (DOI: 10.1088/0965-0393/6/5/010) (abstract)
The structure and thermodynamics of energetically and structurally asymmetric polymer blends, PA Tillman and DR Rottach and JD McCoy and SJ Plimpton and JG Curro, JOURNAL OF CHEMICAL PHYSICS, 109, 806-814 (1998). (DOI: 10.1063/1.476620) (abstract)
Massively parallel dual control volume grand canonical molecular dynamics with LADERA II. Gradient driven diffusion through polymers, DM Ford and GS Heffelfinger, MOLECULAR PHYSICS, 94, 673-683 (1998). (DOI: 10.1080/002689798167836) (abstract)
Massively parallel dual control volume grand canonical molecular dynamics with LADERA I. Gradient driven diffusion in Lennard-Jones fluids, GS Heffelfinger and DM Ford, MOLECULAR PHYSICS, 94, 659-671 (1998). (DOI: 10.1080/002689798167827) (abstract)
Direct simulation of hydrodynamic relaxation in microchannels, BJ Palmer, JOURNAL OF CHEMICAL PHYSICS, 109, 196-207 (1998). (DOI: 10.1063/1.476549) (abstract)
Chromosome structure predicted by a polymer model, C Munkel and J Langowski, PHYSICAL REVIEW E, 57, 5888-5896 (1998). (DOI: 10.1103/PhysRevE.57.5888) (abstract)
Development of a parallel molecular dynamics code on SIMD computers: Algorithm for use of pair list criterion, D Roccatano and R Bizzarri and G Chillemi and N Sanna and A Di Nola, JOURNAL OF COMPUTATIONAL CHEMISTRY, 19, 685-694 (1998). (abstract)
Molecular simulation of complex systems using massively parallel supercomputers, PT Cummings, FLUID PHASE EQUILIBRIA, 144, 331-342 (1998). (DOI: 10.1016/S0378-3812(97)00277-X) (abstract)
Molecular dynamics using p-threads, G Chillemi and N Sanna, HIGH- PERFORMANCE COMPUTING AND NETWORKING, 1401, 875-877 (1998). (abstract)
Supercritical vaporization of liquid oxygen droplets using molecular dynamics, TL Kaltz and LN Long and MM Micci and JK Little, COMBUSTION SCIENCE AND TECHNOLOGY, 136, 279-+ (1998). (DOI: 10.1080/00102209808924174) (abstract)
IMD: A software package for molecular dynamics studies on parallel computers, J Stadler and R Mikulla and HR Trebin, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 8, 1131-1140 (1997). (DOI: 10.1142/S0129183197000990) (abstract)
The effect of attractions on the structure and thermodynamics of model polymer blends, PA Tillman and DR Rottach and JD McCoy and SJ Plimpton and JG Curro, JOURNAL OF CHEMICAL PHYSICS, 107, 4024-4032 (1997). (DOI: 10.1063/1.474758) (abstract)
Effect of inhomogeneities on dynamic crack growth in an elastic solid, XP Xu and A Needleman and FF Abraham, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 5, 489-516 (1997). (DOI: 10.1088/0965-0393/5/5/005) (abstract)
A molecular dynamics investigation of rapid fracture mechanics, FF Abraham and D Brodbeck and WE Rudge and XP Xu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 45, 1595-& (1997). (DOI: 10.1016/S0022-5096(96)00103-2) (abstract)
Instability dynamics in three-dimensional fracture: An atomistic simulation, FF Abraham and D Schneider and B Land and D Lifka and J Skovira and J Gerner and M Rosenkrantz, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 45, 1461-1471 (1997). (DOI: 10.1016/S0022-5096(97)00017-3) (abstract)
A domain decomposition parallel processing algorithm for molecular dynamics simulations of systems of arbitrary connectivity, D Brown and H Minoux and B Maigret, COMPUTER PHYSICS COMMUNICATIONS, 103, 170-186 (1997). (DOI: 10.1016/S0010-4655(97)00040-4) (abstract)
Dynamic-domain-decomposition parallel molecular dynamics, SG Srinivasan and I Ashok and H Jonsson and G Kalonji and J Zahorjan, COMPUTER PHYSICS COMMUNICATIONS, 102, 44-58 (1997). (DOI: 10.1016/S0010-4655(97)00016-7) (abstract)
Parallel short-range molecular dynamics using the Adhara runtime system, SG Srinivasan and I Ashok and H Jonsson and G Kalonji and J Zahorjan, COMPUTER PHYSICS COMMUNICATIONS, 102, 28-43 (1997). (DOI: 10.1016/S0010-4655(97)00015-5) (abstract)
Portrait of a crack: Rapid fracture mechanics using parallel molecular dynamics, FF Abraham, IEEE COMPUTATIONAL SCIENCE & ENGINEERING, 4, 66-77 (1997). (DOI: 10.1109/99.609835) (abstract)
Massively parallel molecular dynamics simulations with EAM potentials, CS Becquart and KM Decker and C Domain and J Ruste and Y Souffez and JC Turbatte and JC Van Duysen, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 142, 9-21 (1997). (DOI: 10.1080/10420159708211592) (abstract)
Molecular modelling of polymers 17. Simulation and QSPR analyses of transport behavior in amorphous polymeric materials, JS Tokarski and AJ Hopfinger and JD Hobbs and DM Ford and JLM Faulon, COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE, 7, 199-214 (1997). (DOI: 10.1016/S1089-3156(98)00007-5) (abstract)
World scientific records, D Stauffer, INTERNATIONAL JOURNAL OF MODERN PHYSICS C-PHYSICS AND COMPUTERS, 7, 759-760 (1996). (abstract)
Modelling of phenomena within catalyst particles, FJ Keil, CHEMICAL ENGINEERING SCIENCE, 51, 1543-1567 (1996). (DOI: 10.1016/0009-2509(96)00020-6) (abstract)
O(N) tight-binding molecular dynamics on massively parallel computers: An orbital decomposition approach, A Canning and G Galli and F Mauri and A DeVita and R Car, COMPUTER PHYSICS COMMUNICATIONS, 94, 89-102 (1996). (DOI: 10.1016/0010-4655(96)00009-4) (abstract)
Large-scale molecular dynamics simulations of fracture growth in alloys, WC Morrey and LT Wille, MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY, 37, 181-184 (1996). (DOI: 10.1016/0921-5107(95)01482-9) (abstract)
A new parallel method for molecular dynamics simulation of macromolecular systems, S Plimpton and B Hendrickson, JOURNAL OF COMPUTATIONAL CHEMISTRY, 17, 326-337 (1996). (abstract)
A comparison between two massively parallel algorithms for Monte Carlo computer simulation: An investigation in the grand canonical ensemble, GS Heffelfinger and ME Lewitt, JOURNAL OF COMPUTATIONAL CHEMISTRY, 17, 250-265 (1996). (DOI: 10.1002/(SICI)1096-987X(19960130)17:2<250::AID- JCC11>3.0.CO;2-N JCC11>3.0.CO;2-N) (abstract)
COMPUTATIONAL LIMITS OF CLASSICAL MOLECULAR-DYNAMICS SIMULATIONS, S PLIMPTON, COMPUTATIONAL MATERIALS SCIENCE, 4, 361-364 (1995). (DOI: 10.1016/0927-0256(95)00037-1) (abstract)
Molecular dynamics simulation of athermal polymer blends: Comparison with integral-equation theory, C. S. Stevenson, J. G. Curro, J. D. McCoy, S. J. Plimpton, J Chem Phys, 103, 1208-1215 (1995). (abstract)
Molecular dynamics simulation of athermal polymer blends: Finite system size considerations, C. S. Stevenson, J. D. McCoy, S. J. Plimpton, J. G. Curro, J Chem Phys, 103, 1200-1207 (1995). (abstract)
Modeling a nematic liquid crystal, S. S. Patnaik, S. J. Plimpton, R. Pachter, W. W. Adams, Liquid Crystals, 19, 213-220 (1995). (abstract)
Molecular-statics and molecular-dynamics study of diffusion along 001 tilt grain boundaries in Ag, C. L. Liu and S. J. Plimpton, Phys Rev B, 51, 4523-4528 (1995). (abstract)
Molecular-dynamics simulations of grain-boundary diffusion in Al using embedded-atom method potentials, C. L. Liu and S. J. Plimpton, J Materials Research, 10, 1589-1592 (1995). (abstract)